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_B 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.995 121.396 120.400 0.002 0.000 2.133 2 D HA -0.189 4.451 4.640 0.000 0.000 0.195 2 D C 2.259 178.562 176.300 0.003 0.000 0.997 2 D CA 2.233 56.234 54.000 0.002 0.000 0.840 2 D CB -0.107 40.694 40.800 0.000 0.000 0.947 2 D HN 0.762 nan 8.370 nan 0.000 0.452 3 S N 0.732 116.434 115.700 0.003 0.000 2.419 3 S HA -0.152 4.318 4.470 0.000 0.000 0.233 3 S C 1.407 176.010 174.600 0.005 0.000 1.016 3 S CA 0.941 59.143 58.200 0.004 0.000 0.974 3 S CB -0.074 63.128 63.200 0.003 0.000 0.786 3 S HN 0.108 nan 8.310 nan 0.000 0.492 4 D N 2.070 122.474 120.400 0.006 0.000 2.264 4 D HA 0.027 4.667 4.640 0.000 0.000 0.208 4 D C 1.457 177.761 176.300 0.007 0.000 0.966 4 D CA 1.161 55.165 54.000 0.007 0.000 0.864 4 D CB -0.114 40.691 40.800 0.009 0.000 0.933 4 D HN 0.764 nan 8.370 nan 0.000 0.499 5 I N -2.577 117.997 120.570 0.007 0.000 3.762 5 I HA 0.248 4.418 4.170 0.000 0.000 0.333 5 I C -0.785 175.335 176.117 0.006 0.000 1.566 5 I CA -0.505 60.798 61.300 0.007 0.000 1.129 5 I CB -0.381 37.623 38.000 0.007 0.000 1.218 5 I HN -0.302 nan 8.210 nan 0.000 0.456 6 N N 1.389 120.092 118.700 0.005 0.000 2.725 6 N HA -0.167 4.573 4.740 0.000 0.000 0.249 6 N C -0.570 174.943 175.510 0.004 0.000 1.103 6 N CA 0.885 53.938 53.050 0.005 0.000 0.707 6 N CB -1.357 37.133 38.487 0.005 0.000 1.043 6 N HN 0.587 nan 8.380 nan 0.000 0.553 7 I N -0.353 120.220 120.570 0.004 0.000 2.530 7 I HA 0.251 4.421 4.170 0.000 0.000 0.297 7 I C 0.551 176.669 176.117 0.003 0.000 1.011 7 I CA -1.134 60.169 61.300 0.004 0.000 1.107 7 I CB 1.523 39.525 38.000 0.005 0.000 1.285 7 I HN -0.121 nan 8.210 nan 0.000 0.436 8 K N 3.214 123.615 120.400 0.002 0.000 2.491 8 K HA 0.044 4.364 4.320 0.000 0.000 0.279 8 K C -0.338 176.262 176.600 -0.000 0.000 1.026 8 K CA 0.396 56.684 56.287 0.001 0.000 1.070 8 K CB 0.119 32.620 32.500 0.001 0.000 0.887 8 K HN 0.507 nan 8.250 nan 0.000 0.481 9 T N 2.839 117.392 114.554 -0.001 0.000 2.905 9 T HA 0.185 4.535 4.350 0.000 0.000 0.299 9 T C 1.320 176.016 174.700 -0.005 0.000 1.024 9 T CA 1.100 63.198 62.100 -0.003 0.000 1.151 9 T CB 0.209 69.074 68.868 -0.004 0.000 0.987 9 T HN 0.784 nan 8.240 nan 0.000 0.535 10 G N 3.125 111.920 108.800 -0.008 0.000 2.179 10 G HA2 -0.345 3.616 3.960 0.000 0.000 0.260 10 G HA3 -0.345 3.616 3.960 0.000 0.000 0.260 10 G C 1.178 176.073 174.900 -0.008 0.000 0.977 10 G CA 0.590 45.683 45.100 -0.010 0.000 0.641 10 G HN 0.743 nan 8.290 nan 0.000 0.533 11 T N 0.917 115.469 114.554 -0.004 0.000 2.737 11 T HA -0.108 4.242 4.350 0.000 0.000 0.269 11 T C 2.540 177.240 174.700 -0.000 0.000 1.040 11 T CA 2.832 64.932 62.100 -0.000 0.000 1.142 11 T CB -0.382 68.488 68.868 0.002 0.000 0.861 11 T HN 1.113 nan 8.240 nan 0.000 0.456 12 T N -0.902 113.650 114.554 -0.002 0.000 3.086 12 T HA 0.127 4.477 4.350 0.000 0.000 0.250 12 T C 0.241 174.931 174.700 -0.016 0.000 1.074 12 T CA -0.416 61.683 62.100 -0.001 0.000 0.988 12 T CB 0.031 68.901 68.868 0.005 0.000 0.988 12 T HN 0.112 nan 8.240 nan 0.000 0.530 13 D N 1.633 122.017 120.400 -0.025 0.000 2.362 13 D HA 0.342 4.983 4.640 0.000 0.000 0.242 13 D C 0.274 176.535 176.300 -0.066 0.000 1.132 13 D CA -0.247 53.725 54.000 -0.046 0.000 0.907 13 D CB 1.183 41.960 40.800 -0.038 0.000 1.195 13 D HN 0.344 nan 8.370 nan 0.000 0.429 14 I N -0.145 120.357 120.570 -0.113 0.000 2.499 14 I HA 0.382 4.552 4.170 0.000 0.000 0.296 14 I C 1.514 177.583 176.117 -0.079 0.000 0.992 14 I CA -0.034 61.173 61.300 -0.154 0.000 1.297 14 I CB 1.479 39.282 38.000 -0.327 0.000 1.410 14 I HN 0.646 nan 8.210 nan 0.000 0.507 15 G N 2.971 111.743 108.800 -0.046 0.000 2.284 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.201 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.201 15 G C 0.249 175.151 174.900 0.005 0.000 0.998 15 G CA -0.018 45.076 45.100 -0.009 0.000 0.651 15 G HN 0.774 nan 8.290 nan 0.000 0.489 16 S N 0.140 115.840 115.700 0.000 0.000 2.572 16 S HA 0.373 4.843 4.470 0.000 0.000 0.279 16 S C 0.804 175.413 174.600 0.015 0.000 1.341 16 S CA 0.924 59.128 58.200 0.007 0.000 1.043 16 S CB 1.010 64.213 63.200 0.004 0.000 0.887 16 S HN 1.382 nan 8.310 nan 0.000 0.516 17 N N 0.444 119.153 118.700 0.015 0.000 2.716 17 N HA -0.173 4.567 4.740 0.000 0.000 0.250 17 N C -1.157 174.368 175.510 0.025 0.000 1.033 17 N CA 0.893 53.955 53.050 0.019 0.000 0.727 17 N CB -1.115 37.383 38.487 0.018 0.000 0.950 17 N HN 0.808 nan 8.380 nan 0.000 0.541 18 T N 0.444 115.015 114.554 0.028 0.000 2.916 18 T HA 0.236 4.586 4.350 0.000 0.000 0.298 18 T C -0.400 174.323 174.700 0.039 0.000 1.031 18 T CA -0.395 61.728 62.100 0.038 0.000 0.993 18 T CB 1.836 70.732 68.868 0.047 0.000 1.045 18 T HN 0.004 nan 8.240 nan 0.000 0.454 19 T N 2.780 117.359 114.554 0.042 0.000 2.729 19 T HA 0.402 4.752 4.350 0.000 0.000 0.296 19 T C 0.233 174.966 174.700 0.056 0.000 0.928 19 T CA -0.374 61.750 62.100 0.040 0.000 1.045 19 T CB 0.294 69.181 68.868 0.032 0.000 0.902 19 T HN 0.334 nan 8.240 nan 0.000 0.500 20 V N 5.675 125.623 119.914 0.057 0.000 2.465 20 V HA 0.337 4.457 4.120 0.000 0.000 0.279 20 V C 0.254 176.390 176.094 0.069 0.000 1.045 20 V CA -0.786 61.559 62.300 0.076 0.000 0.938 20 V CB 1.082 32.943 31.823 0.064 0.000 0.986 20 V HN 0.635 nan 8.190 nan 0.000 0.467 21 K N 3.819 124.287 120.400 0.113 0.000 2.265 21 K HA 0.533 4.853 4.320 0.000 0.000 0.267 21 K C 0.109 176.757 176.600 0.081 0.000 0.994 21 K CA -0.268 56.079 56.287 0.100 0.000 0.860 21 K CB 1.813 34.384 32.500 0.119 0.000 1.099 21 K HN 0.910 nan 8.250 nan 0.000 0.448 22 T N -1.276 113.207 114.554 -0.117 0.000 2.940 22 T HA 0.876 5.226 4.350 0.000 0.000 0.288 22 T C 0.252 174.480 174.700 -0.787 0.000 1.045 22 T CA -0.952 60.853 62.100 -0.492 0.000 1.018 22 T CB 2.251 70.860 68.868 -0.432 0.000 1.151 22 T HN 0.531 nan 8.240 nan 0.000 0.529 23 G N -0.368 107.529 108.800 -1.505 0.000 2.646 23 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 23 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 23 G C -2.320 172.073 174.900 -0.845 0.000 1.445 23 G CA -0.759 43.610 45.100 -1.219 0.000 0.814 23 G HN 0.890 nan 8.290 nan 0.000 0.495 24 D N -0.752 119.497 120.400 -0.251 0.000 2.780 24 D HA 0.655 5.295 4.640 0.000 0.000 0.242 24 D C -1.041 175.304 176.300 0.075 0.000 1.135 24 D CA -0.404 53.586 54.000 -0.018 0.000 0.859 24 D CB 1.833 42.673 40.800 0.067 0.000 1.530 24 D HN 0.182 nan 8.370 nan 0.000 0.493 25 L N 3.702 124.989 121.223 0.105 0.000 2.404 25 L HA 0.508 4.848 4.340 0.000 0.000 0.272 25 L C -1.060 175.865 176.870 0.091 0.000 0.980 25 L CA -0.937 53.986 54.840 0.139 0.000 0.836 25 L CB 1.586 43.783 42.059 0.231 0.000 1.238 25 L HN 0.293 nan 8.230 nan 0.000 0.408 26 V N 2.360 122.312 119.914 0.064 0.000 2.555 26 V HA 0.806 4.926 4.120 0.000 0.000 0.302 26 V C -0.156 175.948 176.094 0.017 0.000 1.038 26 V CA -0.374 61.927 62.300 0.001 0.000 0.887 26 V CB 2.280 34.117 31.823 0.024 0.000 0.991 26 V HN 0.809 nan 8.190 nan 0.000 0.434 27 T N 4.033 118.568 114.554 -0.032 0.000 2.921 27 T HA 0.445 4.795 4.350 0.000 0.000 0.297 27 T C -1.440 173.279 174.700 0.032 0.000 1.013 27 T CA -0.413 61.686 62.100 -0.001 0.000 0.990 27 T CB 1.288 70.125 68.868 -0.052 0.000 1.023 27 T HN 0.565 nan 8.240 nan 0.000 0.447 28 Y N 2.662 122.956 120.300 -0.010 0.000 2.328 28 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 28 Y C -0.545 175.360 175.900 0.008 0.000 0.966 28 Y CA -0.784 57.334 58.100 0.030 0.000 1.136 28 Y CB 0.995 39.510 38.460 0.092 0.000 1.170 28 Y HN 0.505 nan 8.280 nan 0.000 0.470 29 D N 6.230 126.223 120.400 -0.679 0.000 2.428 29 D HA 0.160 4.800 4.640 0.000 0.000 0.221 29 D C 0.280 176.108 176.300 -0.786 0.000 1.123 29 D CA -0.106 53.585 54.000 -0.515 0.000 0.869 29 D CB 1.120 41.748 40.800 -0.286 0.000 1.032 29 D HN 0.749 nan 8.370 nan 0.000 0.506 30 K N 2.443 122.509 120.400 -0.556 0.000 2.026 30 K HA -0.180 4.140 4.320 0.000 0.000 0.208 30 K C 1.611 178.124 176.600 -0.146 0.000 1.048 30 K CA 0.974 57.094 56.287 -0.279 0.000 0.929 30 K CB 0.218 32.721 32.500 0.006 0.000 0.713 30 K HN 0.441 nan 8.250 nan 0.000 0.439 31 E N 1.026 121.155 120.200 -0.118 0.000 2.058 31 E HA -0.170 4.180 4.350 0.000 0.000 0.194 31 E C 1.427 177.985 176.600 -0.070 0.000 0.997 31 E CA 1.134 57.492 56.400 -0.070 0.000 0.801 31 E CB 0.146 29.811 29.700 -0.059 0.000 0.746 31 E HN 0.247 nan 8.360 nan 0.000 0.450 32 N N -0.521 118.122 118.700 -0.096 0.000 2.336 32 N HA 0.028 4.768 4.740 0.000 0.000 0.189 32 N C 0.289 175.782 175.510 -0.027 0.000 1.113 32 N CA 0.871 53.891 53.050 -0.050 0.000 0.858 32 N CB 1.044 39.515 38.487 -0.028 0.000 0.970 32 N HN 0.258 nan 8.380 nan 0.000 0.471 33 G N 1.716 110.467 108.800 -0.081 0.000 2.350 33 G HA2 -0.279 3.681 3.960 0.000 0.000 0.298 33 G HA3 -0.279 3.681 3.960 0.000 0.000 0.298 33 G C -0.247 174.709 174.900 0.094 0.000 1.037 33 G CA 0.193 45.311 45.100 0.030 0.000 1.074 33 G HN 0.236 nan 8.290 nan 0.000 0.511 34 M N 0.583 120.152 119.600 -0.052 0.000 2.204 34 M HA 0.278 4.758 4.480 0.000 0.000 0.293 34 M C -0.202 176.184 176.300 0.144 0.000 0.994 34 M CA -0.711 54.651 55.300 0.103 0.000 0.925 34 M CB 2.160 34.816 32.600 0.093 0.000 1.577 34 M HN 0.374 nan 8.290 nan 0.000 0.439 35 H N 4.708 123.924 119.070 0.243 0.000 2.705 35 H HA 0.367 4.923 4.556 0.000 0.000 0.291 35 H C -1.250 174.121 175.328 0.071 0.000 1.085 35 H CA -0.199 56.007 56.048 0.263 0.000 1.357 35 H CB 0.806 30.686 29.762 0.196 0.000 1.419 35 H HN 0.636 nan 8.280 nan 0.000 0.462 36 K N 5.035 125.229 120.400 -0.344 0.000 2.274 36 K HA 0.286 4.606 4.320 0.000 0.000 0.262 36 K C -0.395 175.976 176.600 -0.382 0.000 0.961 36 K CA -0.978 55.011 56.287 -0.496 0.000 0.833 36 K CB 2.094 34.152 32.500 -0.737 0.000 1.102 36 K HN 0.371 nan 8.250 nan 0.000 0.436 37 K N 2.976 123.241 120.400 -0.225 0.000 2.482 37 K HA 0.345 4.665 4.320 0.000 0.000 0.251 37 K C -1.597 175.002 176.600 -0.001 0.000 0.936 37 K CA -0.681 55.536 56.287 -0.117 0.000 0.791 37 K CB 2.090 34.515 32.500 -0.126 0.000 1.213 37 K HN 0.395 nan 8.250 nan 0.000 0.428 38 V N 5.275 125.192 119.914 0.006 0.000 2.448 38 V HA 0.458 4.578 4.120 0.000 0.000 0.295 38 V C -0.825 175.313 176.094 0.074 0.000 1.025 38 V CA -0.872 61.420 62.300 -0.013 0.000 0.859 38 V CB 1.222 32.895 31.823 -0.249 0.000 0.988 38 V HN 0.665 nan 8.190 nan 0.000 0.431 39 F N 7.931 127.851 119.950 -0.050 0.000 2.427 39 F HA 0.721 5.248 4.527 0.000 0.000 0.348 39 F C -0.555 175.213 175.800 -0.054 0.000 1.125 39 F CA -0.868 57.079 58.000 -0.089 0.000 0.989 39 F CB 0.882 39.824 39.000 -0.096 0.000 1.165 39 F HN 0.578 nan 8.300 nan 0.000 0.442 40 Y N 1.855 121.740 120.300 -0.692 0.000 2.587 40 Y HA 0.863 5.413 4.550 0.000 0.000 0.337 40 Y C -1.148 174.355 175.900 -0.663 0.000 1.065 40 Y CA -1.550 56.211 58.100 -0.565 0.000 1.126 40 Y CB 1.711 39.886 38.460 -0.477 0.000 1.279 40 Y HN 0.396 nan 8.280 nan 0.000 0.489 41 S N 1.824 117.386 115.700 -0.231 0.000 2.689 41 S HA 0.415 4.885 4.470 0.000 0.000 0.274 41 S C -1.628 172.929 174.600 -0.071 0.000 1.176 41 S CA -0.657 57.454 58.200 -0.149 0.000 1.014 41 S CB 0.224 63.366 63.200 -0.097 0.000 1.071 41 S HN 0.543 nan 8.310 nan 0.000 0.478 42 F N 2.744 122.732 119.950 0.063 0.000 2.411 42 F HA 0.523 5.050 4.527 0.000 0.000 0.350 42 F C 0.341 176.192 175.800 0.084 0.000 1.114 42 F CA -0.496 57.548 58.000 0.074 0.000 1.135 42 F CB 0.661 39.696 39.000 0.059 0.000 1.120 42 F HN 0.390 nan 8.300 nan 0.000 0.495 43 I N 3.371 124.107 120.570 0.276 0.000 2.437 43 I HA 0.163 4.333 4.170 0.000 0.000 0.279 43 I C -0.790 175.457 176.117 0.217 0.000 1.028 43 I CA -0.473 60.941 61.300 0.190 0.000 1.142 43 I CB 1.252 39.320 38.000 0.113 0.000 1.266 43 I HN 0.402 nan 8.210 nan 0.000 0.461 44 D N 5.608 126.125 120.400 0.196 0.000 2.540 44 D HA 0.066 4.707 4.640 0.000 0.000 0.251 44 D C -0.386 175.989 176.300 0.126 0.000 1.159 44 D CA -0.271 53.836 54.000 0.178 0.000 0.974 44 D CB 0.403 41.301 40.800 0.163 0.000 0.996 44 D HN 0.309 nan 8.370 nan 0.000 0.512 45 D N 2.190 122.665 120.400 0.126 0.000 2.336 45 D HA 0.028 4.669 4.640 0.000 0.000 0.249 45 D C 0.961 177.328 176.300 0.112 0.000 1.213 45 D CA -0.260 53.799 54.000 0.098 0.000 0.870 45 D CB 0.999 41.840 40.800 0.070 0.000 1.076 45 D HN 0.030 nan 8.370 nan 0.000 0.483 46 K N 2.890 123.338 120.400 0.079 0.000 2.442 46 K HA -0.049 4.271 4.320 0.000 0.000 0.198 46 K C 0.623 177.263 176.600 0.066 0.000 1.044 46 K CA 0.409 56.735 56.287 0.065 0.000 0.948 46 K CB 0.062 32.589 32.500 0.045 0.000 0.762 46 K HN 0.437 nan 8.250 nan 0.000 0.472 47 N N 0.441 119.189 118.700 0.080 0.000 2.336 47 N HA -0.056 4.684 4.740 0.000 0.000 0.189 47 N C -0.226 175.362 175.510 0.131 0.000 1.113 47 N CA 0.173 53.270 53.050 0.078 0.000 0.858 47 N CB 0.114 38.636 38.487 0.060 0.000 0.970 47 N HN 0.231 nan 8.380 nan 0.000 0.471 48 H N 0.931 120.011 119.070 0.016 0.000 2.472 48 H HA 0.228 4.784 4.556 0.000 0.000 0.338 48 H C 1.128 176.460 175.328 0.007 0.000 1.133 48 H CA -0.763 55.293 56.048 0.014 0.000 1.216 48 H CB 0.881 30.657 29.762 0.024 0.000 1.497 48 H HN -0.022 nan 8.280 nan 0.000 0.500 49 N N 2.872 121.367 118.700 -0.341 0.000 2.571 49 N HA -0.042 4.698 4.740 0.000 0.000 0.189 49 N C -0.595 174.778 175.510 -0.227 0.000 1.154 49 N CA 0.545 53.450 53.050 -0.242 0.000 0.907 49 N CB 0.259 38.611 38.487 -0.226 0.000 0.977 49 N HN 0.456 nan 8.380 nan 0.000 0.449 50 K N -0.552 119.696 120.400 -0.254 0.000 2.555 50 K HA 0.328 4.648 4.320 0.000 0.000 0.279 50 K C -0.923 175.705 176.600 0.047 0.000 0.986 50 K CA -0.786 55.431 56.287 -0.117 0.000 0.880 50 K CB 2.208 34.616 32.500 -0.153 0.000 1.474 50 K HN -0.131 nan 8.250 nan 0.000 0.433 51 K N 1.364 121.768 120.400 0.007 0.000 2.237 51 K HA 0.415 4.735 4.320 0.000 0.000 0.270 51 K C -0.514 176.223 176.600 0.228 0.000 1.015 51 K CA -0.262 56.114 56.287 0.148 0.000 0.949 51 K CB 0.559 33.146 32.500 0.144 0.000 0.976 51 K HN 0.292 nan 8.250 nan 0.000 0.472 52 L N 2.755 124.210 121.223 0.387 0.000 2.370 52 L HA 0.531 4.871 4.340 0.000 0.000 0.266 52 L C -1.291 175.814 176.870 0.392 0.000 1.002 52 L CA -1.290 53.772 54.840 0.370 0.000 0.818 52 L CB 1.701 43.892 42.059 0.220 0.000 1.325 52 L HN 0.414 nan 8.230 nan 0.000 0.418 53 L N 2.820 124.196 121.223 0.256 0.000 2.406 53 L HA 0.574 4.914 4.340 0.000 0.000 0.272 53 L C -1.149 175.682 176.870 -0.065 0.000 0.980 53 L CA -0.301 54.458 54.840 -0.136 0.000 0.831 53 L CB 1.986 43.744 42.059 -0.501 0.000 1.253 53 L HN 0.226 nan 8.230 nan 0.000 0.406 54 V N 6.727 126.587 119.914 -0.090 0.000 2.347 54 V HA 0.467 4.587 4.120 0.000 0.000 0.280 54 V C 0.129 176.205 176.094 -0.030 0.000 1.021 54 V CA -0.296 62.002 62.300 -0.004 0.000 0.847 54 V CB 1.281 33.127 31.823 0.038 0.000 0.990 54 V HN 0.595 nan 8.190 nan 0.000 0.444 55 I N 5.908 126.487 120.570 0.015 0.000 2.330 55 I HA 0.488 4.658 4.170 0.000 0.000 0.289 55 I C 0.260 176.432 176.117 0.091 0.000 1.001 55 I CA -0.422 60.885 61.300 0.011 0.000 1.193 55 I CB 1.144 39.134 38.000 -0.016 0.000 1.345 55 I HN 0.452 nan 8.210 nan 0.000 0.461 56 R N 4.195 124.760 120.500 0.107 0.000 2.265 56 R HA 0.356 4.696 4.340 0.000 0.000 0.328 56 R C -0.414 175.934 176.300 0.080 0.000 0.969 56 R CA -0.563 55.603 56.100 0.111 0.000 0.832 56 R CB 1.509 31.905 30.300 0.161 0.000 1.139 56 R HN 0.587 nan 8.270 nan 0.000 0.457 57 T N 0.755 115.344 114.554 0.059 0.000 2.738 57 T HA 0.377 4.728 4.350 0.000 0.000 0.298 57 T C 0.167 174.845 174.700 -0.036 0.000 0.962 57 T CA -0.712 61.450 62.100 0.104 0.000 0.972 57 T CB 1.323 70.317 68.868 0.210 0.000 0.928 57 T HN 0.412 nan 8.240 nan 0.000 0.474 58 K N 2.005 122.413 120.400 0.012 0.000 2.041 58 K HA 0.837 5.157 4.320 0.000 0.000 0.277 58 K C 0.864 177.469 176.600 0.008 0.000 0.965 58 K CA -0.717 55.508 56.287 -0.104 0.000 1.138 58 K CB 0.138 32.571 32.500 -0.112 0.000 3.194 58 K HN 0.860 nan 8.250 nan 0.000 1.085 59 G N 0.096 108.885 108.800 -0.018 0.000 2.584 59 G HA2 -0.178 3.782 3.960 0.000 0.000 0.229 59 G HA3 -0.178 3.782 3.960 0.000 0.000 0.229 59 G C -0.941 174.003 174.900 0.074 0.000 1.320 59 G CA -0.343 44.806 45.100 0.082 0.000 0.891 59 G HN 0.475 nan 8.290 nan 0.000 0.573 60 T N 0.064 114.726 114.554 0.181 0.000 3.105 60 T HA 0.560 4.910 4.350 0.000 0.000 0.321 60 T C -0.261 174.543 174.700 0.174 0.000 1.135 60 T CA -0.388 61.750 62.100 0.063 0.000 1.053 60 T CB 1.459 70.344 68.868 0.028 0.000 1.133 60 T HN 0.716 nan 8.240 nan 0.000 0.463 61 I N 2.704 123.355 120.570 0.136 0.000 2.312 61 I HA 0.535 4.705 4.170 0.000 0.000 0.290 61 I C 0.894 177.157 176.117 0.243 0.000 1.008 61 I CA -0.837 60.626 61.300 0.271 0.000 1.226 61 I CB 1.192 39.447 38.000 0.424 0.000 1.371 61 I HN 0.755 nan 8.210 nan 0.000 0.468 62 A N 4.616 127.585 122.820 0.249 0.000 2.483 62 A HA 0.367 4.687 4.320 0.000 0.000 0.238 62 A C 1.374 179.161 177.584 0.338 0.000 1.070 62 A CA 0.423 52.595 52.037 0.226 0.000 0.770 62 A CB 0.279 19.391 19.000 0.188 0.000 1.008 62 A HN 0.952 nan 8.150 nan 0.000 0.497 63 G N -0.783 108.212 108.800 0.324 0.000 2.395 63 G HA2 0.119 4.079 3.960 0.000 0.000 0.214 63 G HA3 0.119 4.079 3.960 0.000 0.000 0.214 63 G C 0.551 175.612 174.900 0.268 0.000 1.177 63 G CA 0.734 46.084 45.100 0.416 0.000 0.794 63 G HN 0.976 nan 8.290 nan 0.000 0.532 64 Q N -1.755 118.168 119.800 0.205 0.000 2.502 64 Q HA -0.228 4.112 4.340 0.000 0.000 0.273 64 Q C -0.533 175.549 176.000 0.136 0.000 1.127 64 Q CA 0.114 55.998 55.803 0.135 0.000 0.952 64 Q CB -2.137 26.647 28.738 0.076 0.000 1.333 64 Q HN 0.643 nan 8.270 nan 0.000 0.494 65 Y N 1.447 121.771 120.300 0.040 0.000 2.677 65 Y HA 0.206 4.756 4.550 0.000 0.000 0.335 65 Y C 0.248 176.119 175.900 -0.048 0.000 1.162 65 Y CA 0.784 58.877 58.100 -0.011 0.000 1.483 65 Y CB 0.347 38.776 38.460 -0.052 0.000 1.209 65 Y HN 0.208 nan 8.280 nan 0.000 0.528 66 R N 4.086 124.443 120.500 -0.240 0.000 2.634 66 R HA 0.442 4.782 4.340 0.000 0.000 0.263 66 R C -2.043 174.128 176.300 -0.215 0.000 1.060 66 R CA -0.837 55.157 56.100 -0.177 0.000 0.898 66 R CB 1.251 31.521 30.300 -0.048 0.000 1.253 66 R HN 0.480 nan 8.270 nan 0.000 0.461 67 V N 5.926 125.721 119.914 -0.198 0.000 2.446 67 V HA 0.055 4.175 4.120 0.000 0.000 0.276 67 V C 0.418 176.488 176.094 -0.039 0.000 1.030 67 V CA 0.269 62.462 62.300 -0.178 0.000 1.033 67 V CB 0.324 32.095 31.823 -0.087 0.000 0.993 67 V HN 0.826 nan 8.190 nan 0.000 0.477 68 Y N 2.963 123.196 120.300 -0.111 0.000 2.522 68 Y HA 0.386 4.936 4.550 0.000 0.000 0.277 68 Y C 1.030 176.921 175.900 -0.015 0.000 1.104 68 Y CA -0.031 58.016 58.100 -0.087 0.000 1.260 68 Y CB -0.096 38.268 38.460 -0.159 0.000 1.151 68 Y HN 0.553 nan 8.280 nan 0.000 0.539 69 S N 0.102 115.281 115.700 -0.868 0.000 2.599 69 S HA 0.637 5.107 4.470 0.000 0.000 0.294 69 S C -0.969 173.479 174.600 -0.253 0.000 1.094 69 S CA -0.667 57.226 58.200 -0.512 0.000 0.931 69 S CB 2.778 65.599 63.200 -0.632 0.000 1.093 69 S HN 0.404 nan 8.310 nan 0.000 0.488 70 E N 0.289 120.424 120.200 -0.108 0.000 2.367 70 E HA 0.222 4.572 4.350 0.000 0.000 0.292 70 E C -1.730 174.871 176.600 0.002 0.000 0.900 70 E CA -0.169 56.217 56.400 -0.025 0.000 0.807 70 E CB 1.265 30.963 29.700 -0.004 0.000 1.337 70 E HN 0.790 nan 8.360 nan 0.000 0.394 71 E N 3.302 123.518 120.200 0.027 0.000 2.969 71 E HA 0.441 4.791 4.350 0.000 0.000 0.213 71 E C 0.095 176.727 176.600 0.052 0.000 1.107 71 E CA -0.212 56.210 56.400 0.037 0.000 1.007 71 E CB 1.300 31.024 29.700 0.041 0.000 1.326 71 E HN 0.827 nan 8.360 nan 0.000 0.432 72 G N 1.186 110.012 108.800 0.044 0.000 2.698 72 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 72 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 72 G C 0.407 175.346 174.900 0.064 0.000 1.345 72 G CA -0.420 44.708 45.100 0.046 0.000 0.871 72 G HN 0.456 nan 8.290 nan 0.000 0.540 73 A N -0.684 122.172 122.820 0.059 0.000 2.275 73 A HA 0.343 4.663 4.320 0.000 0.000 0.212 73 A C 1.616 179.303 177.584 0.172 0.000 1.201 73 A CA 1.331 53.419 52.037 0.085 0.000 0.843 73 A CB -0.282 18.735 19.000 0.028 0.000 0.873 73 A HN 0.631 nan 8.150 nan 0.000 0.492 74 N N -0.935 117.860 118.700 0.160 0.000 2.282 74 N HA 0.096 4.837 4.740 0.000 0.000 0.185 74 N C 0.088 175.806 175.510 0.346 0.000 1.099 74 N CA 0.139 53.325 53.050 0.227 0.000 0.878 74 N CB 0.436 39.009 38.487 0.144 0.000 0.993 74 N HN 0.292 nan 8.380 nan 0.000 0.481 75 K N 0.690 121.247 120.400 0.262 0.000 2.525 75 K HA 0.396 4.716 4.320 0.000 0.000 0.254 75 K C -1.830 174.867 176.600 0.161 0.000 0.934 75 K CA -0.410 56.021 56.287 0.240 0.000 0.802 75 K CB 2.234 34.841 32.500 0.178 0.000 1.295 75 K HN -0.153 nan 8.250 nan 0.000 0.433 76 S N 1.114 116.913 115.700 0.166 0.000 2.588 76 S HA 0.798 5.269 4.470 0.000 0.000 0.269 76 S C -1.516 173.232 174.600 0.247 0.000 1.157 76 S CA -0.435 57.861 58.200 0.160 0.000 0.824 76 S CB 1.668 65.000 63.200 0.219 0.000 1.126 76 S HN 0.788 nan 8.310 nan 0.000 0.464 77 G N 0.899 109.731 108.800 0.053 0.000 2.571 77 G HA2 0.675 4.635 3.960 0.000 0.000 0.304 77 G HA3 0.675 4.635 3.960 0.000 0.000 0.304 77 G C -1.993 172.884 174.900 -0.038 0.000 1.314 77 G CA -0.537 44.592 45.100 0.049 0.000 0.975 77 G HN 0.792 nan 8.290 nan 0.000 0.485 78 L N 1.693 122.998 121.223 0.137 0.000 2.381 78 L HA 0.857 5.197 4.340 0.000 0.000 0.274 78 L C 0.069 177.082 176.870 0.238 0.000 0.988 78 L CA -0.745 53.998 54.840 -0.161 0.000 0.824 78 L CB 1.739 43.247 42.059 -0.918 0.000 1.263 78 L HN 0.768 nan 8.230 nan 0.000 0.410 79 A N 5.929 128.821 122.820 0.119 0.000 2.274 79 A HA 0.780 5.100 4.320 0.000 0.000 0.309 79 A C -1.167 176.460 177.584 0.072 0.000 1.226 79 A CA -0.495 51.600 52.037 0.097 0.000 0.853 79 A CB 0.337 19.177 19.000 -0.267 0.000 1.146 79 A HN 0.807 nan 8.150 nan 0.000 0.518 80 W N 2.310 123.588 121.300 -0.038 0.000 3.033 80 W HA 0.598 5.258 4.660 0.000 0.000 0.336 80 W C -3.334 173.207 176.519 0.036 0.000 1.173 80 W CA -2.959 54.367 57.345 -0.032 0.000 1.185 80 W CB 1.176 30.579 29.460 -0.095 0.000 1.425 80 W HN 0.415 nan 8.180 nan 0.000 0.536 81 P HA 0.058 nan 4.420 nan 0.000 0.280 81 P C 0.751 177.997 177.300 -0.090 0.000 1.300 81 P CA 0.121 63.139 63.100 -0.135 0.000 0.785 81 P CB 1.234 32.795 31.700 -0.231 0.000 0.874 82 S N 2.786 118.217 115.700 -0.449 0.000 2.524 82 S HA 0.441 4.912 4.470 0.000 0.000 0.216 82 S C 0.689 175.300 174.600 0.019 0.000 0.987 82 S CA -0.062 57.946 58.200 -0.319 0.000 0.909 82 S CB 0.028 62.835 63.200 -0.655 0.000 0.781 82 S HN 0.630 nan 8.310 nan 0.000 0.521 83 A N 0.298 123.036 122.820 -0.137 0.000 2.594 83 A HA 0.695 5.015 4.320 0.000 0.000 0.296 83 A C -1.696 175.722 177.584 -0.277 0.000 1.061 83 A CA -0.785 51.221 52.037 -0.052 0.000 0.689 83 A CB 0.657 19.657 19.000 0.000 0.000 1.280 83 A HN 0.274 nan 8.150 nan 0.000 0.406 84 F N 1.100 121.103 119.950 0.088 0.000 2.520 84 F HA 0.685 5.212 4.527 0.000 0.000 0.322 84 F C 0.405 176.247 175.800 0.070 0.000 1.103 84 F CA -0.290 57.749 58.000 0.065 0.000 0.926 84 F CB 2.664 41.658 39.000 -0.011 0.000 1.154 84 F HN 0.497 nan 8.300 nan 0.000 0.453 85 K N 1.947 122.515 120.400 0.280 0.000 2.477 85 K HA 0.827 5.147 4.320 0.000 0.000 0.255 85 K C -1.776 174.932 176.600 0.180 0.000 0.952 85 K CA -1.073 55.338 56.287 0.207 0.000 0.826 85 K CB 3.285 35.862 32.500 0.128 0.000 1.331 85 K HN 0.324 nan 8.250 nan 0.000 0.437 86 V N 2.482 122.517 119.914 0.202 0.000 2.569 86 V HA 0.319 4.439 4.120 0.000 0.000 0.301 86 V C -1.138 175.103 176.094 0.245 0.000 1.044 86 V CA -0.783 61.607 62.300 0.150 0.000 0.874 86 V CB 1.780 33.734 31.823 0.217 0.000 1.002 86 V HN 0.731 nan 8.190 nan 0.000 0.424 87 Q N 4.451 124.378 119.800 0.212 0.000 2.397 87 Q HA 0.819 5.159 4.340 0.000 0.000 0.275 87 Q C -1.845 174.273 176.000 0.196 0.000 1.090 87 Q CA -0.910 54.988 55.803 0.159 0.000 0.809 87 Q CB 3.211 32.002 28.738 0.088 0.000 1.362 87 Q HN 0.519 nan 8.270 nan 0.000 0.431 88 L N 1.422 122.737 121.223 0.154 0.000 2.386 88 L HA 0.542 4.882 4.340 0.000 0.000 0.271 88 L C -0.856 176.076 176.870 0.103 0.000 0.993 88 L CA -0.346 54.593 54.840 0.166 0.000 0.819 88 L CB 2.228 44.408 42.059 0.202 0.000 1.294 88 L HN 0.580 nan 8.230 nan 0.000 0.414 89 Q N 2.365 122.229 119.800 0.107 0.000 2.284 89 Q HA 0.655 4.996 4.340 0.000 0.000 0.269 89 Q C -1.958 174.094 176.000 0.087 0.000 1.026 89 Q CA -0.566 55.283 55.803 0.077 0.000 0.831 89 Q CB 2.059 30.831 28.738 0.057 0.000 1.322 89 Q HN 0.611 nan 8.270 nan 0.000 0.419 90 L N 5.117 126.388 121.223 0.080 0.000 2.289 90 L HA 0.541 4.881 4.340 0.000 0.000 0.285 90 L C -2.133 174.777 176.870 0.067 0.000 1.049 90 L CA -2.090 52.802 54.840 0.087 0.000 0.804 90 L CB 1.301 43.418 42.059 0.097 0.000 1.195 90 L HN 0.544 nan 8.230 nan 0.000 0.428 91 P HA -0.009 nan 4.420 nan 0.000 0.266 91 P C -0.216 177.110 177.300 0.044 0.000 1.195 91 P CA -0.000 63.130 63.100 0.049 0.000 0.768 91 P CB 0.547 32.277 31.700 0.049 0.000 0.838 92 D N 1.033 121.452 120.400 0.033 0.000 2.239 92 D HA -0.207 4.433 4.640 0.000 0.000 0.202 92 D C 1.370 177.686 176.300 0.027 0.000 0.993 92 D CA 1.274 55.289 54.000 0.026 0.000 0.874 92 D CB -0.416 40.395 40.800 0.019 0.000 0.922 92 D HN 0.497 nan 8.370 nan 0.000 0.464 93 N N 0.522 119.240 118.700 0.030 0.000 2.422 93 N HA -0.084 4.656 4.740 0.000 0.000 0.181 93 N C 0.142 175.673 175.510 0.035 0.000 1.080 93 N CA 0.316 53.383 53.050 0.028 0.000 0.893 93 N CB 0.087 38.590 38.487 0.027 0.000 0.973 93 N HN 0.091 nan 8.380 nan 0.000 0.456 94 E N 1.027 121.255 120.200 0.047 0.000 2.398 94 E HA -0.009 4.341 4.350 0.000 0.000 0.263 94 E C 0.696 177.322 176.600 0.043 0.000 1.046 94 E CA -0.113 56.323 56.400 0.061 0.000 0.908 94 E CB 2.498 32.251 29.700 0.090 0.000 0.963 94 E HN -0.065 nan 8.360 nan 0.000 0.431 95 V N 1.702 121.635 119.914 0.031 0.000 3.174 95 V HA 0.130 4.250 4.120 0.000 0.000 0.254 95 V C 0.646 176.729 176.094 -0.019 0.000 1.120 95 V CA 0.957 63.255 62.300 -0.003 0.000 1.114 95 V CB 0.055 31.862 31.823 -0.028 0.000 0.756 95 V HN 0.669 nan 8.190 nan 0.000 0.467 96 A N 0.509 123.334 122.820 0.009 0.000 2.406 96 A HA 0.537 4.857 4.320 0.000 0.000 0.243 96 A C -0.079 177.539 177.584 0.056 0.000 1.082 96 A CA 0.090 52.132 52.037 0.008 0.000 0.786 96 A CB 0.222 19.327 19.000 0.176 0.000 1.029 96 A HN 0.690 nan 8.150 nan 0.000 0.495 97 Q N 0.298 120.132 119.800 0.056 0.000 2.423 97 Q HA 0.451 4.791 4.340 0.000 0.000 0.278 97 Q C -1.077 174.988 176.000 0.108 0.000 1.097 97 Q CA -1.011 54.835 55.803 0.071 0.000 0.809 97 Q CB 1.998 30.759 28.738 0.039 0.000 1.391 97 Q HN 0.611 nan 8.270 nan 0.000 0.428 98 I N 1.574 122.215 120.570 0.117 0.000 2.533 98 I HA -0.010 4.160 4.170 0.000 0.000 0.284 98 I C 0.927 177.127 176.117 0.139 0.000 1.109 98 I CA 0.872 62.266 61.300 0.156 0.000 1.412 98 I CB 1.122 39.226 38.000 0.174 0.000 1.396 98 I HN 0.764 nan 8.210 nan 0.000 0.543 99 S N 3.910 119.678 115.700 0.113 0.000 2.641 99 S HA 0.125 4.596 4.470 0.000 0.000 0.239 99 S C 0.368 174.911 174.600 -0.096 0.000 1.081 99 S CA 0.211 58.436 58.200 0.041 0.000 0.904 99 S CB 0.424 63.656 63.200 0.053 0.000 0.803 99 S HN 0.776 nan 8.310 nan 0.000 0.510 100 D N -1.248 119.063 120.400 -0.147 0.000 2.626 100 D HA 0.527 5.167 4.640 0.000 0.000 0.278 100 D C -1.882 174.216 176.300 -0.337 0.000 1.211 100 D CA -0.360 53.337 54.000 -0.506 0.000 0.903 100 D CB 1.900 42.565 40.800 -0.225 0.000 1.408 100 D HN 0.336 nan 8.370 nan 0.000 0.454 101 Y N -1.356 119.080 120.300 0.226 0.000 2.620 101 Y HA 0.615 5.165 4.550 0.000 0.000 0.331 101 Y C -1.762 174.419 175.900 0.468 0.000 1.173 101 Y CA -1.250 57.067 58.100 0.362 0.000 1.076 101 Y CB 1.163 39.772 38.460 0.248 0.000 1.336 101 Y HN 0.340 nan 8.280 nan 0.000 0.459 102 Y N 2.839 123.503 120.300 0.607 0.000 2.480 102 Y HA 0.595 5.145 4.550 0.000 0.000 0.329 102 Y C -3.011 173.107 175.900 0.364 0.000 1.127 102 Y CA -2.111 56.244 58.100 0.426 0.000 1.037 102 Y CB 2.831 41.423 38.460 0.221 0.000 1.320 102 Y HN 0.510 nan 8.280 nan 0.000 0.446 103 P HA 0.408 nan 4.420 nan 0.000 0.277 103 P C -1.098 176.194 177.300 -0.014 0.000 1.271 103 P CA -0.120 62.536 63.100 -0.739 0.000 0.795 103 P CB 1.699 33.102 31.700 -0.495 0.000 1.101 104 R N -0.753 119.676 120.500 -0.118 0.000 3.076 104 R HA 0.443 4.783 4.340 0.000 0.000 0.239 104 R C -0.155 176.153 176.300 0.013 0.000 1.392 104 R CA -0.997 55.133 56.100 0.050 0.000 1.044 104 R CB 0.386 30.766 30.300 0.133 0.000 1.389 104 R HN 0.384 nan 8.270 nan 0.000 0.498 105 N N 1.258 119.965 118.700 0.013 0.000 2.458 105 N HA 0.102 4.842 4.740 0.000 0.000 0.270 105 N C -0.671 174.854 175.510 0.025 0.000 1.102 105 N CA -0.015 53.041 53.050 0.010 0.000 0.967 105 N CB 1.432 39.913 38.487 -0.010 0.000 1.078 105 N HN 0.506 nan 8.380 nan 0.000 0.471 106 S N 1.436 117.153 115.700 0.028 0.000 2.578 106 S HA 0.516 4.986 4.470 0.000 0.000 0.283 106 S C 0.378 174.996 174.600 0.029 0.000 1.195 106 S CA -0.899 57.323 58.200 0.037 0.000 1.050 106 S CB 0.965 64.192 63.200 0.046 0.000 1.012 106 S HN 0.386 nan 8.310 nan 0.000 0.511 107 I N 2.934 123.522 120.570 0.030 0.000 2.452 107 I HA 0.134 4.304 4.170 0.000 0.000 0.287 107 I C 0.197 176.328 176.117 0.023 0.000 1.079 107 I CA -0.265 61.048 61.300 0.021 0.000 1.387 107 I CB 0.257 38.269 38.000 0.020 0.000 1.404 107 I HN 0.628 nan 8.210 nan 0.000 0.522 108 D N 4.763 125.171 120.400 0.014 0.000 2.358 108 D HA 0.348 4.989 4.640 0.000 0.000 0.244 108 D C 0.319 176.629 176.300 0.015 0.000 1.163 108 D CA 0.135 54.145 54.000 0.017 0.000 0.945 108 D CB 1.489 42.291 40.800 0.003 0.000 1.152 108 D HN 0.595 nan 8.370 nan 0.000 0.451 109 T N -2.688 111.884 114.554 0.030 0.000 2.812 109 T HA 0.693 5.044 4.350 0.000 0.000 0.294 109 T C -0.856 173.880 174.700 0.061 0.000 1.159 109 T CA -0.956 61.166 62.100 0.036 0.000 1.008 109 T CB 2.864 71.759 68.868 0.045 0.000 1.289 109 T HN 0.468 nan 8.240 nan 0.000 0.514 110 K N 0.174 120.619 120.400 0.074 0.000 2.575 110 K HA 0.526 4.846 4.320 0.000 0.000 0.279 110 K C -1.511 175.167 176.600 0.130 0.000 0.969 110 K CA -0.650 55.715 56.287 0.131 0.000 0.868 110 K CB 2.070 34.638 32.500 0.114 0.000 1.457 110 K HN 0.891 nan 8.250 nan 0.000 0.426 111 E N 0.842 121.130 120.200 0.146 0.000 2.204 111 E HA 0.348 4.698 4.350 0.000 0.000 0.276 111 E C -1.588 175.111 176.600 0.166 0.000 0.974 111 E CA -0.771 55.707 56.400 0.130 0.000 0.815 111 E CB 1.089 30.840 29.700 0.084 0.000 1.119 111 E HN 0.497 nan 8.360 nan 0.000 0.393 112 Y N 3.169 123.501 120.300 0.054 0.000 2.425 112 Y HA 0.411 4.962 4.550 0.000 0.000 0.344 112 Y C -1.216 174.721 175.900 0.062 0.000 0.969 112 Y CA -0.706 57.429 58.100 0.059 0.000 1.052 112 Y CB 1.487 39.974 38.460 0.045 0.000 1.215 112 Y HN 0.528 nan 8.280 nan 0.000 0.451 113 N N 3.340 122.011 118.700 -0.049 0.000 2.296 113 N HA 0.500 5.240 4.740 0.000 0.000 0.294 113 N C -1.629 173.922 175.510 0.070 0.000 1.033 113 N CA -0.773 52.312 53.050 0.059 0.000 0.839 113 N CB 1.940 40.413 38.487 -0.023 0.000 1.395 113 N HN 0.379 nan 8.380 nan 0.000 0.479 114 S N 0.749 116.563 115.700 0.190 0.000 2.482 114 S HA 0.565 5.035 4.470 0.000 0.000 0.303 114 S C -0.695 173.896 174.600 -0.016 0.000 1.091 114 S CA -0.482 57.800 58.200 0.137 0.000 1.057 114 S CB 1.819 65.208 63.200 0.314 0.000 1.031 114 S HN 0.399 nan 8.310 nan 0.000 0.485 115 T N 3.040 117.509 114.554 -0.142 0.000 2.928 115 T HA 0.513 4.864 4.350 0.000 0.000 0.296 115 T C -1.439 173.176 174.700 -0.143 0.000 1.000 115 T CA -0.440 61.596 62.100 -0.108 0.000 0.989 115 T CB 1.254 70.059 68.868 -0.104 0.000 1.005 115 T HN 0.368 nan 8.240 nan 0.000 0.442 116 L N 3.495 124.663 121.223 -0.092 0.000 2.349 116 L HA 0.766 5.106 4.340 0.000 0.000 0.278 116 L C -0.736 176.060 176.870 -0.123 0.000 0.996 116 L CA 0.079 54.840 54.840 -0.132 0.000 0.825 116 L CB 1.670 43.697 42.059 -0.052 0.000 1.243 116 L HN 0.667 nan 8.230 nan 0.000 0.412 117 T N 4.355 118.765 114.554 -0.240 0.000 2.848 117 T HA 0.567 4.917 4.350 0.000 0.000 0.285 117 T C -1.194 173.307 174.700 -0.331 0.000 0.995 117 T CA -0.226 61.769 62.100 -0.175 0.000 0.970 117 T CB 0.854 69.644 68.868 -0.131 0.000 0.976 117 T HN 0.298 nan 8.240 nan 0.000 0.441 118 Y N 0.674 120.878 120.300 -0.160 0.000 2.468 118 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 118 Y C 0.719 176.380 175.900 -0.398 0.000 1.021 118 Y CA -0.634 57.301 58.100 -0.274 0.000 1.079 118 Y CB 2.411 40.710 38.460 -0.268 0.000 1.226 118 Y HN 0.937 nan 8.280 nan 0.000 0.460 119 G N 1.586 110.120 108.800 -0.443 0.000 2.718 119 G HA2 0.697 4.657 3.960 0.000 0.000 0.295 119 G HA3 0.697 4.657 3.960 0.000 0.000 0.295 119 G C -2.199 172.296 174.900 -0.675 0.000 1.421 119 G CA -0.677 44.139 45.100 -0.473 0.000 0.902 119 G HN 0.266 nan 8.290 nan 0.000 0.501 120 F N 0.699 120.675 119.950 0.043 0.000 2.599 120 F HA 0.656 5.183 4.527 0.000 0.000 0.311 120 F C -0.135 175.677 175.800 0.020 0.000 1.076 120 F CA -1.229 56.790 58.000 0.031 0.000 0.937 120 F CB 2.870 41.886 39.000 0.028 0.000 1.282 120 F HN 0.569 nan 8.300 nan 0.000 0.460 121 N N 0.144 118.971 118.700 0.211 0.000 2.452 121 N HA 0.508 5.248 4.740 0.000 0.000 0.277 121 N C -0.972 174.588 175.510 0.084 0.000 1.078 121 N CA -0.552 52.566 53.050 0.115 0.000 0.947 121 N CB 1.732 40.262 38.487 0.071 0.000 1.655 121 N HN 0.781 nan 8.380 nan 0.000 0.490 122 G N 0.462 109.298 108.800 0.060 0.000 2.606 122 G HA2 0.580 4.540 3.960 0.000 0.000 0.262 122 G HA3 0.580 4.540 3.960 0.000 0.000 0.262 122 G C -0.851 174.067 174.900 0.030 0.000 1.394 122 G CA -0.562 44.562 45.100 0.039 0.000 1.044 122 G HN 0.836 nan 8.290 nan 0.000 0.553 123 N N -2.169 116.544 118.700 0.021 0.000 5.094 123 N HA 0.184 4.924 4.740 0.000 0.000 0.159 123 N C -1.644 173.873 175.510 0.012 0.000 1.016 123 N CA -0.368 52.692 53.050 0.017 0.000 1.158 123 N CB 1.144 39.642 38.487 0.018 0.000 1.540 123 N HN 0.372 nan 8.380 nan 0.000 0.969 124 V N 2.453 122.373 119.914 0.010 0.000 2.459 124 V HA 0.703 4.823 4.120 0.000 0.000 0.295 124 V C 0.174 176.272 176.094 0.007 0.000 1.029 124 V CA -0.229 62.075 62.300 0.008 0.000 0.874 124 V CB 1.596 33.423 31.823 0.006 0.000 0.985 124 V HN 0.734 nan 8.190 nan 0.000 0.438 125 T N 2.564 117.122 114.554 0.006 0.000 2.940 125 T HA 0.911 5.261 4.350 0.000 0.000 0.288 125 T C 0.234 174.937 174.700 0.004 0.000 1.045 125 T CA -0.109 61.994 62.100 0.005 0.000 1.018 125 T CB 2.097 70.969 68.868 0.006 0.000 1.151 125 T HN 1.063 nan 8.240 nan 0.000 0.529 126 G N 0.120 108.922 108.800 0.004 0.000 2.650 126 G HA2 0.689 4.649 3.960 0.000 0.000 0.310 126 G HA3 0.689 4.649 3.960 0.000 0.000 0.310 126 G C -2.296 172.606 174.900 0.003 0.000 1.270 126 G CA -0.664 44.438 45.100 0.003 0.000 0.810 126 G HN 0.946 nan 8.290 nan 0.000 0.493 127 D N -2.272 118.130 120.400 0.003 0.000 2.884 127 D HA 0.235 4.875 4.640 0.000 0.000 0.255 127 D C -0.079 176.222 176.300 0.002 0.000 1.142 127 D CA -0.078 53.923 54.000 0.002 0.000 0.726 127 D CB 0.483 41.284 40.800 0.002 0.000 1.436 127 D HN 0.453 nan 8.370 nan 0.000 0.441 128 D N -0.428 119.973 120.400 0.002 0.000 2.411 128 D HA -0.157 4.483 4.640 0.000 0.000 0.226 128 D C 1.280 177.581 176.300 0.002 0.000 0.988 128 D CA 1.614 55.615 54.000 0.002 0.000 0.938 128 D CB -0.651 40.150 40.800 0.002 0.000 0.883 128 D HN 0.529 nan 8.370 nan 0.000 0.525 129 T N -5.161 109.394 114.554 0.002 0.000 3.037 129 T HA 0.432 4.782 4.350 0.000 0.000 0.251 129 T C 1.773 176.474 174.700 0.002 0.000 1.079 129 T CA 0.485 62.586 62.100 0.002 0.000 1.067 129 T CB 0.487 69.356 68.868 0.002 0.000 0.948 129 T HN 0.371 nan 8.240 nan 0.000 0.496 130 G N 1.424 110.225 108.800 0.002 0.000 2.316 130 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 130 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 130 G C 0.022 174.924 174.900 0.002 0.000 0.999 130 G CA -0.090 45.011 45.100 0.002 0.000 0.649 130 G HN 0.782 nan 8.290 nan 0.000 0.489 131 K N 1.463 121.864 120.400 0.002 0.000 2.451 131 K HA 0.389 4.709 4.320 0.000 0.000 0.280 131 K C -0.041 176.560 176.600 0.002 0.000 1.020 131 K CA -0.074 56.214 56.287 0.002 0.000 1.008 131 K CB 0.099 32.601 32.500 0.002 0.000 0.917 131 K HN 0.091 nan 8.250 nan 0.000 0.478 132 I N 3.475 124.046 120.570 0.002 0.000 2.441 132 I HA 0.355 4.525 4.170 0.000 0.000 0.295 132 I C 0.713 176.831 176.117 0.003 0.000 0.994 132 I CA -0.402 60.900 61.300 0.003 0.000 1.144 132 I CB 1.181 39.182 38.000 0.002 0.000 1.314 132 I HN 0.826 nan 8.210 nan 0.000 0.445 133 G N 3.035 111.838 108.800 0.004 0.000 2.511 133 G HA2 0.762 4.722 3.960 0.000 0.000 0.318 133 G HA3 0.762 4.722 3.960 0.000 0.000 0.318 133 G C -0.713 174.191 174.900 0.005 0.000 1.210 133 G CA -0.710 44.393 45.100 0.005 0.000 0.969 133 G HN 0.792 nan 8.290 nan 0.000 0.484 134 G N -1.280 107.524 108.800 0.006 0.000 2.519 134 G HA2 0.689 4.649 3.960 0.000 0.000 0.307 134 G HA3 0.689 4.649 3.960 0.000 0.000 0.307 134 G C -1.922 172.984 174.900 0.010 0.000 1.266 134 G CA -0.617 44.487 45.100 0.007 0.000 0.970 134 G HN 1.151 nan 8.290 nan 0.000 0.481 135 L N 1.113 122.344 121.223 0.013 0.000 2.639 135 L HA 0.640 4.981 4.340 0.000 0.000 0.264 135 L C -1.540 175.344 176.870 0.023 0.000 0.948 135 L CA -0.523 54.328 54.840 0.017 0.000 0.912 135 L CB 1.394 43.463 42.059 0.017 0.000 1.294 135 L HN 0.497 nan 8.230 nan 0.000 0.412 136 I N 4.574 125.160 120.570 0.027 0.000 2.468 136 I HA 0.755 4.925 4.170 0.000 0.000 0.285 136 I C 0.179 176.328 176.117 0.054 0.000 1.039 136 I CA -0.453 60.869 61.300 0.037 0.000 1.074 136 I CB 2.025 40.038 38.000 0.022 0.000 1.228 136 I HN 0.764 nan 8.210 nan 0.000 0.436 137 G N 3.961 112.808 108.800 0.079 0.000 2.642 137 G HA2 0.886 4.846 3.960 0.000 0.000 0.293 137 G HA3 0.886 4.846 3.960 0.000 0.000 0.293 137 G C -1.648 173.350 174.900 0.163 0.000 1.341 137 G CA -0.564 44.593 45.100 0.094 0.000 0.916 137 G HN 0.727 nan 8.290 nan 0.000 0.474 138 A N 0.054 122.972 122.820 0.163 0.000 2.485 138 A HA 0.950 5.270 4.320 0.000 0.000 0.292 138 A C -0.675 176.941 177.584 0.054 0.000 1.147 138 A CA -0.605 51.556 52.037 0.207 0.000 0.750 138 A CB 2.078 21.313 19.000 0.392 0.000 1.331 138 A HN 1.669 nan 8.150 nan 0.000 0.419 139 N N -1.887 116.784 118.700 -0.047 0.000 2.745 139 N HA 0.571 5.312 4.740 0.000 0.000 0.256 139 N C -1.793 173.626 175.510 -0.152 0.000 1.268 139 N CA -0.591 52.413 53.050 -0.077 0.000 0.887 139 N CB 1.657 40.099 38.487 -0.075 0.000 1.575 139 N HN 0.559 nan 8.380 nan 0.000 0.496 140 V N 0.004 119.818 119.914 -0.166 0.000 2.841 140 V HA 0.879 4.999 4.120 0.000 0.000 0.310 140 V C -0.795 175.150 176.094 -0.249 0.000 1.090 140 V CA -0.634 61.481 62.300 -0.310 0.000 0.930 140 V CB 1.643 33.271 31.823 -0.326 0.000 1.014 140 V HN 1.057 nan 8.190 nan 0.000 0.425 141 S N 3.679 119.202 115.700 -0.295 0.000 2.540 141 S HA 0.851 5.321 4.470 0.000 0.000 0.275 141 S C -1.227 173.239 174.600 -0.223 0.000 1.123 141 S CA -0.722 57.355 58.200 -0.206 0.000 0.907 141 S CB 1.979 65.084 63.200 -0.159 0.000 1.081 141 S HN 0.558 nan 8.310 nan 0.000 0.476 142 I N 1.843 122.306 120.570 -0.179 0.000 2.468 142 I HA 0.627 4.797 4.170 0.000 0.000 0.285 142 I C 0.302 176.278 176.117 -0.234 0.000 1.039 142 I CA -0.583 60.592 61.300 -0.208 0.000 1.074 142 I CB 1.982 39.888 38.000 -0.156 0.000 1.228 142 I HN 0.946 nan 8.210 nan 0.000 0.436 143 G N 4.638 113.250 108.800 -0.314 0.000 2.481 143 G HA2 0.668 4.628 3.960 0.000 0.000 0.315 143 G HA3 0.668 4.628 3.960 0.000 0.000 0.315 143 G C -1.295 173.325 174.900 -0.467 0.000 1.231 143 G CA -0.298 44.633 45.100 -0.283 0.000 0.968 143 G HN 0.545 nan 8.290 nan 0.000 0.482 144 H N -0.026 118.989 119.070 -0.091 0.000 2.759 144 H HA 0.529 5.085 4.556 0.000 0.000 0.354 144 H C -0.833 174.336 175.328 -0.266 0.000 1.074 144 H CA -0.300 55.632 56.048 -0.194 0.000 1.226 144 H CB 2.477 32.148 29.762 -0.151 0.000 1.648 144 H HN 0.425 nan 8.280 nan 0.000 0.529 145 T N 3.400 117.803 114.554 -0.252 0.000 2.848 145 T HA 0.317 4.667 4.350 0.000 0.000 0.285 145 T C -0.484 174.041 174.700 -0.292 0.000 0.995 145 T CA -0.662 61.312 62.100 -0.210 0.000 0.970 145 T CB 1.668 70.457 68.868 -0.132 0.000 0.976 145 T HN 0.252 nan 8.240 nan 0.000 0.441 146 L N 3.441 124.567 121.223 -0.163 0.000 2.322 146 L HA 0.707 5.048 4.340 0.000 0.000 0.281 146 L C -0.941 175.945 176.870 0.028 0.000 1.014 146 L CA -0.197 54.618 54.840 -0.042 0.000 0.815 146 L CB 0.888 42.987 42.059 0.066 0.000 1.247 146 L HN 0.499 nan 8.230 nan 0.000 0.421 147 K N 5.470 125.924 120.400 0.090 0.000 2.443 147 K HA 0.654 4.974 4.320 0.000 0.000 0.252 147 K C -1.944 174.746 176.600 0.150 0.000 0.933 147 K CA -0.644 55.649 56.287 0.011 0.000 0.792 147 K CB 2.300 34.790 32.500 -0.017 0.000 1.185 147 K HN 0.634 nan 8.250 nan 0.000 0.425 148 Y N -2.430 117.862 120.300 -0.014 0.000 2.604 148 Y HA 0.421 4.972 4.550 0.000 0.000 0.331 148 Y C -1.226 174.667 175.900 -0.012 0.000 1.158 148 Y CA -1.429 56.668 58.100 -0.005 0.000 1.056 148 Y CB 0.398 38.857 38.460 -0.001 0.000 1.330 148 Y HN 0.148 nan 8.280 nan 0.000 0.457 149 V N 3.049 123.031 119.914 0.112 0.000 2.607 149 V HA 0.396 4.517 4.120 0.000 0.000 0.289 149 V C -0.563 175.596 176.094 0.108 0.000 1.053 149 V CA -0.563 61.763 62.300 0.044 0.000 0.996 149 V CB 1.379 33.229 31.823 0.045 0.000 0.995 149 V HN 0.802 nan 8.190 nan 0.000 0.476 150 Q N 5.059 124.884 119.800 0.042 0.000 2.337 150 Q HA 0.400 4.740 4.340 0.000 0.000 0.264 150 Q C -2.589 173.418 176.000 0.011 0.000 1.007 150 Q CA -1.595 54.240 55.803 0.052 0.000 0.727 150 Q CB 2.315 31.077 28.738 0.040 0.000 1.256 150 Q HN 0.587 nan 8.270 nan 0.000 0.467 151 P HA 0.096 nan 4.420 nan 0.000 0.274 151 P C -0.304 176.991 177.300 -0.009 0.000 1.231 151 P CA -0.228 62.895 63.100 0.038 0.000 0.790 151 P CB 1.284 33.028 31.700 0.073 0.000 0.951 152 D N 0.059 120.486 120.400 0.044 0.000 2.144 152 D HA -0.017 4.623 4.640 0.000 0.000 0.199 152 D C 0.184 176.370 176.300 -0.189 0.000 0.984 152 D CA 1.545 55.523 54.000 -0.036 0.000 0.834 152 D CB -0.197 40.736 40.800 0.223 0.000 0.955 152 D HN 0.312 nan 8.370 nan 0.000 0.465 153 F N -0.266 119.674 119.950 -0.016 0.000 2.576 153 F HA 0.386 4.913 4.527 0.000 0.000 0.313 153 F C 0.186 175.996 175.800 0.016 0.000 1.078 153 F CA -1.011 57.003 58.000 0.023 0.000 0.921 153 F CB 1.791 40.855 39.000 0.107 0.000 1.232 153 F HN -0.549 nan 8.300 nan 0.000 0.459 154 K N 0.930 121.438 120.400 0.180 0.000 2.164 154 K HA 0.599 4.919 4.320 0.000 0.000 0.258 154 K C -0.954 175.729 176.600 0.137 0.000 0.951 154 K CA -0.806 55.552 56.287 0.119 0.000 0.844 154 K CB 1.773 34.308 32.500 0.059 0.000 1.099 154 K HN 0.484 nan 8.250 nan 0.000 0.435 155 T N 3.360 117.985 114.554 0.119 0.000 2.770 155 T HA 0.426 4.776 4.350 0.000 0.000 0.297 155 T C -0.111 174.650 174.700 0.101 0.000 0.997 155 T CA -0.485 61.691 62.100 0.127 0.000 0.949 155 T CB 0.045 69.017 68.868 0.173 0.000 0.941 155 T HN 0.328 nan 8.240 nan 0.000 0.457 156 I N 3.497 124.113 120.570 0.078 0.000 2.474 156 I HA 0.407 4.577 4.170 0.000 0.000 0.294 156 I C -0.531 175.553 176.117 -0.055 0.000 1.005 156 I CA -1.215 60.095 61.300 0.018 0.000 1.113 156 I CB 2.024 40.019 38.000 -0.009 0.000 1.289 156 I HN 0.366 nan 8.210 nan 0.000 0.436 157 L N 6.662 127.798 121.223 -0.145 0.000 2.283 157 L HA 0.318 4.658 4.340 0.000 0.000 0.287 157 L C 0.134 176.756 176.870 -0.414 0.000 1.073 157 L CA 0.237 54.802 54.840 -0.459 0.000 0.822 157 L CB 0.214 42.035 42.059 -0.396 0.000 1.186 157 L HN 0.494 nan 8.230 nan 0.000 0.436 158 E N 2.885 122.799 120.200 -0.476 0.000 2.398 158 E HA 0.095 4.445 4.350 0.000 0.000 0.263 158 E C -0.026 176.350 176.600 -0.373 0.000 1.046 158 E CA -0.302 55.897 56.400 -0.334 0.000 0.908 158 E CB 0.446 29.974 29.700 -0.285 0.000 0.963 158 E HN 0.650 nan 8.360 nan 0.000 0.431 159 S N 4.458 120.005 115.700 -0.255 0.000 2.714 159 S HA 0.018 4.488 4.470 0.000 0.000 0.318 159 S C -1.685 172.755 174.600 -0.266 0.000 1.219 159 S CA -0.746 57.316 58.200 -0.230 0.000 1.175 159 S CB -0.454 62.660 63.200 -0.142 0.000 0.961 159 S HN 0.370 nan 8.310 nan 0.000 0.518 160 P HA 0.437 nan 4.420 nan 0.000 0.280 160 P C -0.130 177.079 177.300 -0.151 0.000 1.272 160 P CA -0.501 62.401 63.100 -0.330 0.000 0.819 160 P CB 1.294 32.619 31.700 -0.625 0.000 1.122 161 T N -3.228 111.273 114.554 -0.088 0.000 2.693 161 T HA 0.301 4.651 4.350 0.000 0.000 0.278 161 T C 0.659 175.373 174.700 0.024 0.000 0.994 161 T CA -0.444 61.642 62.100 -0.022 0.000 1.033 161 T CB 0.486 69.339 68.868 -0.025 0.000 1.342 161 T HN 0.402 nan 8.240 nan 0.000 0.538 162 D N -0.540 119.880 120.400 0.034 0.000 2.349 162 D HA 0.078 4.718 4.640 0.000 0.000 0.224 162 D C 1.012 177.344 176.300 0.053 0.000 1.029 162 D CA 0.199 54.231 54.000 0.054 0.000 0.879 162 D CB 0.090 40.915 40.800 0.041 0.000 0.906 162 D HN 0.324 nan 8.370 nan 0.000 0.528 163 K N -0.016 120.406 120.400 0.036 0.000 2.435 163 K HA 0.154 4.474 4.320 0.000 0.000 0.199 163 K C 0.678 177.298 176.600 0.034 0.000 1.153 163 K CA 0.311 56.623 56.287 0.041 0.000 0.974 163 K CB 1.366 33.884 32.500 0.030 0.000 0.997 163 K HN 0.428 nan 8.250 nan 0.000 0.547 164 K N -0.582 119.819 120.400 0.003 0.000 2.512 164 K HA 0.646 4.967 4.320 0.000 0.000 0.263 164 K C -1.166 175.372 176.600 -0.103 0.000 0.966 164 K CA -0.899 55.374 56.287 -0.025 0.000 0.851 164 K CB 2.648 35.128 32.500 -0.033 0.000 1.395 164 K HN -0.200 nan 8.250 nan 0.000 0.440 165 V N -0.387 119.438 119.914 -0.148 0.000 3.147 165 V HA 0.855 4.975 4.120 0.000 0.000 0.299 165 V C -1.496 174.363 176.094 -0.390 0.000 1.302 165 V CA 0.297 62.377 62.300 -0.367 0.000 1.015 165 V CB 2.083 33.677 31.823 -0.382 0.000 1.086 165 V HN 1.205 nan 8.190 nan 0.000 0.437 166 G N 3.271 111.656 108.800 -0.692 0.000 2.601 166 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 166 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 166 G C -2.159 172.281 174.900 -0.766 0.000 1.456 166 G CA -0.531 44.277 45.100 -0.487 0.000 0.804 166 G HN 0.734 nan 8.290 nan 0.000 0.499 167 W N 0.637 121.746 121.300 -0.318 0.000 2.844 167 W HA 0.571 5.231 4.660 0.000 0.000 0.340 167 W C -0.388 175.994 176.519 -0.228 0.000 1.093 167 W CA -0.828 56.249 57.345 -0.446 0.000 1.212 167 W CB 2.688 31.457 29.460 -1.152 0.000 1.422 167 W HN 0.683 nan 8.180 nan 0.000 0.515 168 K N 0.458 120.885 120.400 0.045 0.000 2.471 168 K HA 0.650 4.971 4.320 0.000 0.000 0.252 168 K C -1.417 175.241 176.600 0.096 0.000 0.938 168 K CA -0.811 55.523 56.287 0.078 0.000 0.796 168 K CB 2.080 34.602 32.500 0.037 0.000 1.161 168 K HN 0.136 nan 8.250 nan 0.000 0.425 169 V N 5.190 125.171 119.914 0.112 0.000 2.294 169 V HA 0.307 4.427 4.120 0.000 0.000 0.272 169 V C -0.001 176.288 176.094 0.325 0.000 1.027 169 V CA -0.708 61.647 62.300 0.091 0.000 0.823 169 V CB 0.247 31.850 31.823 -0.366 0.000 1.030 169 V HN 0.811 nan 8.190 nan 0.000 0.457 170 I N 1.450 122.212 120.570 0.320 0.000 2.460 170 I HA 0.629 4.799 4.170 0.000 0.000 0.298 170 I C -0.234 176.002 176.117 0.198 0.000 0.989 170 I CA -0.739 60.745 61.300 0.307 0.000 1.173 170 I CB 1.402 39.488 38.000 0.143 0.000 1.338 170 I HN 0.452 nan 8.210 nan 0.000 0.456 171 F N 5.542 125.398 119.950 -0.157 0.000 2.578 171 F HA 0.104 4.631 4.527 0.000 0.000 0.376 171 F C 0.861 176.506 175.800 -0.259 0.000 1.085 171 F CA 0.522 58.107 58.000 -0.691 0.000 1.260 171 F CB 0.536 39.397 39.000 -0.232 0.000 1.095 171 F HN 0.802 nan 8.300 nan 0.000 0.573 172 N N 2.909 121.021 118.700 -0.980 0.000 2.652 172 N HA 0.149 4.889 4.740 0.000 0.000 0.226 172 N C -1.219 173.854 175.510 -0.728 0.000 1.023 172 N CA 0.815 53.533 53.050 -0.554 0.000 1.126 172 N CB 0.120 38.406 38.487 -0.334 0.000 1.476 172 N HN 0.780 nan 8.380 nan 0.000 0.537 173 N N -0.933 117.224 118.700 -0.905 0.000 2.927 173 N HA 0.339 5.079 4.740 0.000 0.000 0.248 173 N C -1.631 173.611 175.510 -0.447 0.000 1.443 173 N CA -0.713 51.997 53.050 -0.568 0.000 0.870 173 N CB 1.546 39.920 38.487 -0.189 0.000 1.444 173 N HN 0.230 nan 8.380 nan 0.000 0.519 174 M N 0.482 120.031 119.600 -0.085 0.000 2.465 174 M HA 0.466 4.946 4.480 0.000 0.000 0.284 174 M C -1.813 174.526 176.300 0.065 0.000 1.212 174 M CA -0.843 54.479 55.300 0.037 0.000 0.910 174 M CB 2.127 34.868 32.600 0.236 0.000 1.725 174 M HN 0.397 nan 8.290 nan 0.000 0.477 175 V N 3.689 123.639 119.914 0.060 0.000 2.530 175 V HA 0.283 4.403 4.120 0.000 0.000 0.282 175 V C -0.067 176.114 176.094 0.144 0.000 1.048 175 V CA -0.405 61.936 62.300 0.069 0.000 0.997 175 V CB 1.058 32.909 31.823 0.046 0.000 0.987 175 V HN 0.760 nan 8.190 nan 0.000 0.477 176 N N 4.199 123.032 118.700 0.222 0.000 2.564 176 N HA 0.220 4.960 4.740 0.000 0.000 0.248 176 N C -0.122 175.515 175.510 0.213 0.000 0.986 176 N CA -0.395 52.786 53.050 0.219 0.000 0.921 176 N CB 0.743 39.385 38.487 0.259 0.000 1.136 176 N HN 0.739 nan 8.380 nan 0.000 0.509 177 Q N 2.688 122.579 119.800 0.153 0.000 2.443 177 Q HA -0.293 4.047 4.340 0.000 0.000 0.337 177 Q C -0.531 175.649 176.000 0.300 0.000 1.401 177 Q CA 0.852 56.748 55.803 0.155 0.000 0.943 177 Q CB -1.769 27.013 28.738 0.074 0.000 1.177 177 Q HN 0.867 nan 8.270 nan 0.000 0.394 178 N N -2.889 115.951 118.700 0.234 0.000 2.800 178 N HA -0.219 4.521 4.740 0.000 0.000 0.250 178 N C -0.816 174.811 175.510 0.195 0.000 1.078 178 N CA 1.100 54.263 53.050 0.189 0.000 0.804 178 N CB -0.428 38.151 38.487 0.155 0.000 1.135 178 N HN 0.529 nan 8.380 nan 0.000 0.565 179 W N -0.139 121.153 121.300 -0.012 0.000 2.850 179 W HA 0.713 5.373 4.660 -0.000 0.000 0.349 179 W C 1.041 177.420 176.519 -0.234 0.000 1.133 179 W CA 0.860 58.172 57.345 -0.054 0.000 1.117 179 W CB 0.608 30.110 29.460 0.070 0.000 1.442 179 W HN 0.132 nan 8.180 nan 0.000 0.575 180 G N 0.892 109.523 108.800 -0.281 0.000 2.503 180 G HA2 -0.174 3.786 3.960 0.000 0.000 0.235 180 G HA3 -0.174 3.786 3.960 0.000 0.000 0.235 180 G C -2.225 172.444 174.900 -0.384 0.000 1.179 180 G CA -0.501 44.122 45.100 -0.795 0.000 0.944 180 G HN 0.520 nan 8.290 nan 0.000 0.580 181 P HA 0.550 nan 4.420 nan 0.000 0.272 181 P C -1.244 175.828 177.300 -0.380 0.000 1.240 181 P CA 0.067 62.996 63.100 -0.284 0.000 0.791 181 P CB 0.438 32.057 31.700 -0.136 0.000 0.978 182 Y N 0.113 120.419 120.300 0.009 0.000 2.487 182 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 182 Y C 0.815 176.750 175.900 0.058 0.000 1.076 182 Y CA -0.240 57.868 58.100 0.013 0.000 1.115 182 Y CB 1.355 39.782 38.460 -0.055 0.000 1.235 182 Y HN 0.433 nan 8.280 nan 0.000 0.468 183 D N -1.345 119.222 120.400 0.277 0.000 2.781 183 D HA 0.345 4.985 4.640 0.000 0.000 0.295 183 D C 0.306 176.791 176.300 0.308 0.000 1.143 183 D CA -0.879 53.326 54.000 0.341 0.000 1.076 183 D CB 0.663 41.595 40.800 0.220 0.000 1.444 183 D HN 0.364 nan 8.370 nan 0.000 0.567 184 R N -0.660 120.060 120.500 0.367 0.000 2.241 184 R HA 0.002 4.342 4.340 0.000 0.000 0.224 184 R C -0.058 176.399 176.300 0.262 0.000 1.101 184 R CA 1.019 57.314 56.100 0.325 0.000 0.995 184 R CB -0.133 30.372 30.300 0.341 0.000 0.870 184 R HN 0.455 nan 8.270 nan 0.000 0.463 185 D N -0.274 120.267 120.400 0.235 0.000 2.433 185 D HA 0.069 4.709 4.640 0.000 0.000 0.211 185 D C -0.195 176.268 176.300 0.272 0.000 1.114 185 D CA 0.131 54.261 54.000 0.215 0.000 0.837 185 D CB 0.539 41.432 40.800 0.154 0.000 0.984 185 D HN -0.099 nan 8.370 nan 0.000 0.505 186 S N 1.138 117.011 115.700 0.289 0.000 2.575 186 S HA -0.001 4.469 4.470 0.000 0.000 0.295 186 S C -0.353 174.490 174.600 0.404 0.000 1.267 186 S CA 0.066 58.461 58.200 0.325 0.000 1.074 186 S CB 0.790 64.212 63.200 0.370 0.000 0.829 186 S HN 0.302 nan 8.310 nan 0.000 0.497 187 W N 4.765 126.155 121.300 0.150 0.000 3.042 187 W HA 0.321 4.981 4.660 -0.000 0.000 0.337 187 W C -1.395 175.203 176.519 0.130 0.000 1.086 187 W CA -0.611 56.809 57.345 0.125 0.000 1.236 187 W CB 1.386 30.904 29.460 0.096 0.000 1.381 187 W HN 0.567 nan 8.180 nan 0.000 0.472 188 N N 6.399 124.756 118.700 -0.572 0.000 2.354 188 N HA 0.312 5.052 4.740 0.000 0.000 0.287 188 N C -2.103 173.069 175.510 -0.564 0.000 1.016 188 N CA -1.623 51.237 53.050 -0.317 0.000 0.871 188 N CB 2.920 41.351 38.487 -0.093 0.000 1.299 188 N HN 0.007 nan 8.380 nan 0.000 0.482 189 P HA -0.147 nan 4.420 nan 0.000 0.217 189 P C 1.216 178.401 177.300 -0.193 0.000 1.151 189 P CA 1.033 64.094 63.100 -0.065 0.000 0.849 189 P CB 0.557 32.276 31.700 0.032 0.000 0.787 190 V N -2.893 116.852 119.914 -0.281 0.000 2.500 190 V HA -0.107 4.013 4.120 0.000 0.000 0.243 190 V C 1.629 177.317 176.094 -0.677 0.000 1.039 190 V CA 1.557 63.559 62.300 -0.497 0.000 1.053 190 V CB -1.065 30.363 31.823 -0.659 0.000 0.695 190 V HN 0.049 nan 8.190 nan 0.000 0.463 191 Y N 0.231 120.344 120.300 -0.312 0.000 2.467 191 Y HA 0.551 5.101 4.550 0.001 0.000 0.250 191 Y C 1.676 177.298 175.900 -0.463 0.000 1.155 191 Y CA 0.348 58.255 58.100 -0.321 0.000 1.249 191 Y CB 0.173 38.490 38.460 -0.237 0.000 1.146 191 Y HN 0.309 nan 8.280 nan 0.000 0.524 192 G N 1.364 109.724 108.800 -0.735 0.000 2.531 192 G HA2 -0.356 3.604 3.960 0.000 0.000 0.274 192 G HA3 -0.356 3.604 3.960 0.000 0.000 0.274 192 G C -0.303 174.169 174.900 -0.712 0.000 1.159 192 G CA -0.015 44.218 45.100 -1.445 0.000 0.969 192 G HN 0.334 nan 8.290 nan 0.000 0.554 193 N N 1.728 120.297 118.700 -0.218 0.000 2.439 193 N HA 0.345 5.085 4.740 0.000 0.000 0.249 193 N C 0.977 176.500 175.510 0.022 0.000 1.003 193 N CA 0.064 53.153 53.050 0.065 0.000 0.942 193 N CB 0.990 39.678 38.487 0.335 0.000 1.115 193 N HN 0.616 nan 8.380 nan 0.000 0.505 194 Q N 3.531 123.161 119.800 -0.284 0.000 2.280 194 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 194 Q C 1.675 177.266 176.000 -0.681 0.000 0.903 194 Q CA -0.250 55.273 55.803 -0.467 0.000 0.948 194 Q CB 0.621 28.921 28.738 -0.730 0.000 1.058 194 Q HN 0.632 nan 8.270 nan 0.000 0.493 195 L N -0.109 120.749 121.223 -0.608 0.000 1.997 195 L HA -0.245 4.096 4.340 0.000 0.000 0.227 195 L C 0.676 176.954 176.870 -0.987 0.000 1.087 195 L CA 1.725 56.059 54.840 -0.843 0.000 0.797 195 L CB 0.020 41.419 42.059 -1.100 0.000 0.902 195 L HN 0.314 nan 8.230 nan 0.000 0.441 196 F N -1.366 118.091 119.950 -0.821 0.000 2.772 196 F HA 0.282 4.809 4.527 0.000 0.000 0.302 196 F C 0.665 176.416 175.800 -0.081 0.000 1.136 196 F CA -0.356 57.355 58.000 -0.480 0.000 1.322 196 F CB -0.146 38.486 39.000 -0.613 0.000 0.967 196 F HN 0.009 nan 8.300 nan 0.000 0.513 197 M N 1.427 121.051 119.600 0.040 0.000 2.146 197 M HA 0.118 4.599 4.480 0.000 0.000 0.352 197 M C 1.384 177.633 176.300 -0.086 0.000 1.343 197 M CA 0.117 55.426 55.300 0.015 0.000 1.115 197 M CB 0.943 33.514 32.600 -0.049 0.000 1.657 197 M HN 0.240 nan 8.290 nan 0.000 0.471 198 K N 2.877 123.210 120.400 -0.112 0.000 1.991 198 K HA -0.019 4.301 4.320 0.000 0.000 0.207 198 K C 0.356 176.870 176.600 -0.143 0.000 1.045 198 K CA 1.654 57.879 56.287 -0.103 0.000 0.937 198 K CB 0.141 32.582 32.500 -0.098 0.000 0.720 198 K HN 0.829 nan 8.250 nan 0.000 0.438 199 T N -2.293 112.160 114.554 -0.169 0.000 2.908 199 T HA 0.393 4.743 4.350 0.000 0.000 0.290 199 T C 0.556 175.251 174.700 -0.008 0.000 1.034 199 T CA -0.952 61.094 62.100 -0.091 0.000 1.010 199 T CB 2.126 70.993 68.868 -0.001 0.000 1.068 199 T HN 0.112 nan 8.240 nan 0.000 0.481 200 R N 0.654 121.153 120.500 -0.001 0.000 2.140 200 R HA 0.183 4.523 4.340 0.000 0.000 0.213 200 R C 0.895 177.444 176.300 0.414 0.000 1.059 200 R CA 0.589 56.738 56.100 0.081 0.000 1.000 200 R CB 0.078 30.188 30.300 -0.316 0.000 0.910 200 R HN 0.606 nan 8.270 nan 0.000 0.455 201 N N -0.244 118.684 118.700 0.380 0.000 2.118 201 N HA 0.051 4.791 4.740 0.000 0.000 0.226 201 N C 0.290 176.105 175.510 0.508 0.000 1.305 201 N CA 0.069 53.379 53.050 0.434 0.000 0.890 201 N CB 1.245 39.884 38.487 0.253 0.000 1.118 201 N HN 0.061 nan 8.380 nan 0.000 0.511 202 G N 1.369 110.463 108.800 0.490 0.000 2.583 202 G HA2 0.022 3.983 3.960 0.000 0.000 0.230 202 G HA3 0.022 3.983 3.960 0.000 0.000 0.230 202 G C 0.672 175.766 174.900 0.322 0.000 1.249 202 G CA 0.115 45.424 45.100 0.349 0.000 0.857 202 G HN 0.211 nan 8.290 nan 0.000 0.569 203 S N 1.766 117.519 115.700 0.087 0.000 2.506 203 S HA 0.330 4.800 4.470 0.000 0.000 0.245 203 S C 0.769 175.348 174.600 -0.035 0.000 1.088 203 S CA -0.571 57.571 58.200 -0.097 0.000 1.099 203 S CB -0.190 62.924 63.200 -0.143 0.000 0.805 203 S HN 0.706 nan 8.310 nan 0.000 0.461 204 M N 0.007 119.656 119.600 0.083 0.000 2.686 204 M HA 0.624 5.104 4.480 0.000 0.000 0.262 204 M C -0.475 175.883 176.300 0.097 0.000 1.139 204 M CA -0.552 54.774 55.300 0.044 0.000 0.928 204 M CB -0.153 32.453 32.600 0.009 0.000 1.482 204 M HN -0.112 nan 8.290 nan 0.000 0.545 205 K N 0.265 120.688 120.400 0.038 0.000 2.295 205 K HA 0.389 4.709 4.320 0.000 0.000 0.270 205 K C 1.232 177.828 176.600 -0.006 0.000 1.011 205 K CA 0.229 56.550 56.287 0.057 0.000 0.953 205 K CB 0.781 33.294 32.500 0.022 0.000 0.956 205 K HN 0.740 nan 8.250 nan 0.000 0.477 206 A N 2.306 125.170 122.820 0.073 0.000 1.940 206 A HA -0.202 4.118 4.320 0.000 0.000 0.219 206 A C 2.059 179.423 177.584 -0.367 0.000 1.176 206 A CA 2.147 54.039 52.037 -0.241 0.000 0.631 206 A CB -0.665 18.408 19.000 0.121 0.000 0.814 206 A HN 0.815 nan 8.150 nan 0.000 0.446 207 A N -1.032 121.742 122.820 -0.076 0.000 2.216 207 A HA -0.019 4.301 4.320 0.000 0.000 0.214 207 A C 1.137 178.757 177.584 0.061 0.000 1.160 207 A CA 1.476 53.562 52.037 0.082 0.000 0.725 207 A CB -0.215 18.841 19.000 0.095 0.000 0.784 207 A HN 0.402 nan 8.150 nan 0.000 0.472 208 D N -1.421 118.923 120.400 -0.095 0.000 2.431 208 D HA 0.050 4.690 4.640 0.000 0.000 0.213 208 D C 0.605 176.792 176.300 -0.187 0.000 1.130 208 D CA -0.017 53.941 54.000 -0.070 0.000 0.834 208 D CB -0.181 40.593 40.800 -0.044 0.000 0.985 208 D HN 0.565 nan 8.370 nan 0.000 0.504 209 N N 0.185 118.609 118.700 -0.461 0.000 2.273 209 N HA 0.036 4.776 4.740 0.000 0.000 0.231 209 N C -0.604 174.590 175.510 -0.528 0.000 1.134 209 N CA -0.191 52.494 53.050 -0.609 0.000 0.856 209 N CB 0.354 38.137 38.487 -1.173 0.000 1.068 209 N HN -0.158 nan 8.380 nan 0.000 0.510 210 F N 0.993 120.884 119.950 -0.099 0.000 2.399 210 F HA 0.308 4.836 4.527 0.001 0.000 0.334 210 F C 0.421 176.252 175.800 0.052 0.000 1.097 210 F CA -0.896 57.111 58.000 0.013 0.000 1.076 210 F CB 0.759 39.776 39.000 0.027 0.000 1.162 210 F HN -0.096 nan 8.300 nan 0.000 0.495 211 L N 3.351 124.763 121.223 0.316 0.000 2.525 211 L HA 0.008 4.348 4.340 0.000 0.000 0.278 211 L C 0.360 177.336 176.870 0.176 0.000 1.218 211 L CA 0.170 55.132 54.840 0.202 0.000 0.878 211 L CB -0.169 42.025 42.059 0.225 0.000 1.127 211 L HN 0.506 nan 8.230 nan 0.000 0.492 212 D N 7.105 127.558 120.400 0.088 0.000 2.493 212 D HA 0.006 4.646 4.640 0.000 0.000 0.240 212 D C -1.649 174.618 176.300 -0.054 0.000 1.142 212 D CA -1.296 52.732 54.000 0.046 0.000 0.872 212 D CB 1.329 42.145 40.800 0.027 0.000 1.173 212 D HN 0.446 nan 8.370 nan 0.000 0.467 213 P HA -0.144 nan 4.420 nan 0.000 0.219 213 P C 0.701 177.890 177.300 -0.186 0.000 1.146 213 P CA 0.723 63.602 63.100 -0.369 0.000 0.808 213 P CB 0.382 31.890 31.700 -0.320 0.000 0.779 214 N N 0.325 118.976 118.700 -0.082 0.000 2.453 214 N HA -0.079 4.661 4.740 0.000 0.000 0.183 214 N C 1.287 176.785 175.510 -0.021 0.000 1.041 214 N CA 0.921 53.947 53.050 -0.039 0.000 0.900 214 N CB -0.253 38.225 38.487 -0.015 0.000 0.961 214 N HN 0.360 nan 8.380 nan 0.000 0.443 215 K N -0.188 120.199 120.400 -0.021 0.000 2.387 215 K HA 0.313 4.633 4.320 0.000 0.000 0.198 215 K C 0.132 176.750 176.600 0.030 0.000 1.022 215 K CA -0.216 56.079 56.287 0.013 0.000 1.128 215 K CB 0.900 33.416 32.500 0.028 0.000 0.853 215 K HN 0.032 nan 8.250 nan 0.000 0.523 216 A N 0.552 123.368 122.820 -0.006 0.000 2.389 216 A HA 0.419 4.739 4.320 0.000 0.000 0.293 216 A C -0.479 177.147 177.584 0.070 0.000 1.186 216 A CA -0.597 51.466 52.037 0.044 0.000 0.828 216 A CB 1.201 20.173 19.000 -0.047 0.000 1.369 216 A HN 0.035 nan 8.150 nan 0.000 0.446 217 S N 0.067 115.878 115.700 0.185 0.000 2.546 217 S HA 0.126 4.596 4.470 0.000 0.000 0.290 217 S C 1.531 176.222 174.600 0.152 0.000 1.290 217 S CA 0.294 58.636 58.200 0.237 0.000 1.069 217 S CB 0.097 63.587 63.200 0.483 0.000 0.846 217 S HN 1.629 nan 8.310 nan 0.000 0.495 218 S N 5.088 120.848 115.700 0.100 0.000 2.469 218 S HA -0.103 4.367 4.470 0.000 0.000 0.238 218 S C 1.558 176.200 174.600 0.070 0.000 0.998 218 S CA 0.749 58.980 58.200 0.051 0.000 0.957 218 S CB -0.413 62.803 63.200 0.027 0.000 0.764 218 S HN 0.652 nan 8.310 nan 0.000 0.514 219 L N 1.058 122.341 121.223 0.101 0.000 2.201 219 L HA 0.173 4.513 4.340 0.000 0.000 0.212 219 L C 2.338 179.387 176.870 0.299 0.000 1.105 219 L CA 1.090 55.969 54.840 0.065 0.000 0.775 219 L CB -0.752 41.174 42.059 -0.223 0.000 0.913 219 L HN 0.343 nan 8.230 nan 0.000 0.440 220 L N -1.521 119.905 121.223 0.338 0.000 2.083 220 L HA -0.187 4.153 4.340 0.000 0.000 0.209 220 L C 2.351 179.388 176.870 0.278 0.000 1.083 220 L CA 1.461 56.532 54.840 0.384 0.000 0.752 220 L CB -0.523 41.669 42.059 0.223 0.000 0.899 220 L HN 0.452 nan 8.230 nan 0.000 0.433 221 S N -2.627 113.154 115.700 0.134 0.000 2.783 221 S HA 0.031 4.502 4.470 0.000 0.000 0.205 221 S C 1.939 176.610 174.600 0.119 0.000 0.910 221 S CA 0.354 58.626 58.200 0.119 0.000 0.861 221 S CB -0.097 63.107 63.200 0.006 0.000 0.830 221 S HN 0.099 nan 8.310 nan 0.000 0.630 222 S N 1.321 117.062 115.700 0.067 0.000 2.400 222 S HA 0.400 4.870 4.470 0.000 0.000 0.232 222 S C 1.138 175.770 174.600 0.053 0.000 1.025 222 S CA 0.985 59.213 58.200 0.046 0.000 0.993 222 S CB -0.970 62.236 63.200 0.010 0.000 0.808 222 S HN 1.324 nan 8.310 nan 0.000 0.478 223 G N 0.252 109.090 108.800 0.064 0.000 2.408 223 G HA2 0.069 4.029 3.960 0.000 0.000 0.682 223 G HA3 0.069 4.029 3.960 0.000 0.000 0.682 223 G C -1.226 173.578 174.900 -0.160 0.000 1.303 223 G CA -0.722 44.386 45.100 0.013 0.000 0.966 223 G HN 0.274 nan 8.290 nan 0.000 0.560 224 F N 1.014 120.612 119.950 -0.586 0.000 2.482 224 F HA 0.764 5.291 4.527 0.000 0.000 0.331 224 F C 0.156 175.708 175.800 -0.414 0.000 1.115 224 F CA -0.744 56.844 58.000 -0.687 0.000 0.955 224 F CB 2.312 40.489 39.000 -1.373 0.000 1.136 224 F HN 0.487 nan 8.300 nan 0.000 0.452 225 S N 7.655 122.604 115.700 -1.252 0.000 2.423 225 S HA 0.421 4.892 4.470 0.000 0.000 0.317 225 S C -2.575 171.146 174.600 -1.464 0.000 1.065 225 S CA -1.135 56.470 58.200 -0.992 0.000 1.111 225 S CB 0.867 63.738 63.200 -0.548 0.000 0.968 225 S HN 0.409 nan 8.310 nan 0.000 0.474 226 P HA 0.256 nan 4.420 nan 0.000 0.269 226 P C -0.499 176.188 177.300 -1.022 0.000 1.215 226 P CA -0.035 62.331 63.100 -1.224 0.000 0.780 226 P CB 0.422 31.652 31.700 -0.783 0.000 0.898 227 D N 1.740 121.362 120.400 -1.298 0.000 3.118 227 D HA 0.229 4.869 4.640 0.000 0.000 0.259 227 D C -1.493 174.450 176.300 -0.595 0.000 1.292 227 D CA -0.203 53.387 54.000 -0.682 0.000 0.784 227 D CB -0.518 40.032 40.800 -0.417 0.000 1.413 227 D HN 0.107 nan 8.370 nan 0.000 0.583 228 F N 0.639 120.340 119.950 -0.415 0.000 2.507 228 F HA 0.825 5.352 4.527 0.000 0.000 0.327 228 F C 0.719 176.308 175.800 -0.352 0.000 1.068 228 F CA -1.371 56.189 58.000 -0.732 0.000 0.965 228 F CB 2.004 40.012 39.000 -1.653 0.000 1.192 228 F HN 0.086 nan 8.300 nan 0.000 0.476 229 A N 1.257 124.110 122.820 0.056 0.000 2.371 229 A HA 0.803 5.123 4.320 0.000 0.000 0.311 229 A C -0.909 176.925 177.584 0.415 0.000 1.068 229 A CA -0.570 51.596 52.037 0.215 0.000 0.744 229 A CB 1.400 20.527 19.000 0.213 0.000 1.239 229 A HN 0.675 nan 8.150 nan 0.000 0.435 230 T N 1.411 116.178 114.554 0.356 0.000 2.848 230 T HA 0.545 4.895 4.350 0.000 0.000 0.285 230 T C -0.800 174.038 174.700 0.231 0.000 0.995 230 T CA -0.355 61.978 62.100 0.388 0.000 0.970 230 T CB 1.468 70.567 68.868 0.386 0.000 0.976 230 T HN 0.490 nan 8.240 nan 0.000 0.441 231 V N 4.331 124.367 119.914 0.203 0.000 2.384 231 V HA 0.529 4.649 4.120 0.000 0.000 0.287 231 V C -0.635 175.554 176.094 0.159 0.000 1.020 231 V CA -0.759 61.626 62.300 0.142 0.000 0.850 231 V CB 1.157 33.037 31.823 0.095 0.000 0.987 231 V HN 0.715 nan 8.190 nan 0.000 0.436 232 I N 4.320 125.001 120.570 0.184 0.000 2.404 232 I HA 0.571 4.741 4.170 0.000 0.000 0.293 232 I C 0.510 176.799 176.117 0.287 0.000 0.992 232 I CA 0.012 61.458 61.300 0.244 0.000 1.149 232 I CB 2.269 40.456 38.000 0.312 0.000 1.315 232 I HN 0.755 nan 8.210 nan 0.000 0.446 233 T N 3.077 117.724 114.554 0.155 0.000 2.888 233 T HA 0.832 5.182 4.350 0.000 0.000 0.284 233 T C -0.499 174.079 174.700 -0.202 0.000 1.017 233 T CA -0.753 61.364 62.100 0.029 0.000 1.022 233 T CB 1.683 70.561 68.868 0.018 0.000 1.013 233 T HN 0.430 nan 8.240 nan 0.000 0.465 234 M N 2.482 121.805 119.600 -0.461 0.000 2.271 234 M HA 0.370 4.850 4.480 0.000 0.000 0.285 234 M C -1.330 174.700 176.300 -0.449 0.000 1.059 234 M CA -0.688 54.184 55.300 -0.714 0.000 0.940 234 M CB 2.056 33.551 32.600 -1.841 0.000 1.636 234 M HN 0.812 nan 8.290 nan 0.000 0.460 235 D N 3.195 123.409 120.400 -0.311 0.000 2.389 235 D HA 0.153 4.793 4.640 0.000 0.000 0.247 235 D C 0.399 176.582 176.300 -0.195 0.000 1.128 235 D CA 0.205 54.083 54.000 -0.202 0.000 0.884 235 D CB 1.154 41.869 40.800 -0.143 0.000 1.194 235 D HN 0.745 nan 8.370 nan 0.000 0.441 236 R N 2.307 122.728 120.500 -0.132 0.000 2.189 236 R HA -0.067 4.273 4.340 0.000 0.000 0.223 236 R C 1.289 177.548 176.300 -0.068 0.000 1.092 236 R CA 0.671 56.718 56.100 -0.088 0.000 0.989 236 R CB 0.301 30.574 30.300 -0.045 0.000 0.876 236 R HN 0.248 nan 8.270 nan 0.000 0.457 237 K N 0.259 120.617 120.400 -0.070 0.000 2.404 237 K HA 0.193 4.513 4.320 0.000 0.000 0.194 237 K C 0.345 176.913 176.600 -0.053 0.000 1.023 237 K CA 0.031 56.288 56.287 -0.050 0.000 1.094 237 K CB 0.503 32.978 32.500 -0.042 0.000 0.841 237 K HN 0.053 nan 8.250 nan 0.000 0.523 238 A N 1.319 124.092 122.820 -0.079 0.000 2.567 238 A HA -0.033 4.287 4.320 0.000 0.000 0.240 238 A C 1.608 179.167 177.584 -0.041 0.000 1.053 238 A CA 0.513 52.507 52.037 -0.072 0.000 0.755 238 A CB 0.220 19.150 19.000 -0.117 0.000 0.978 238 A HN 0.230 nan 8.150 nan 0.000 0.507 239 S N 1.265 116.950 115.700 -0.024 0.000 2.399 239 S HA -0.109 4.361 4.470 0.000 0.000 0.231 239 S C 1.087 175.691 174.600 0.006 0.000 1.022 239 S CA 1.713 59.909 58.200 -0.007 0.000 0.983 239 S CB -0.241 62.957 63.200 -0.004 0.000 0.803 239 S HN 0.712 nan 8.310 nan 0.000 0.480 240 K N 1.260 121.667 120.400 0.012 0.000 2.367 240 K HA 0.225 4.545 4.320 0.000 0.000 0.263 240 K C -0.245 176.394 176.600 0.066 0.000 1.000 240 K CA -0.441 55.870 56.287 0.040 0.000 0.891 240 K CB 0.643 33.170 32.500 0.045 0.000 1.117 240 K HN 0.049 nan 8.250 nan 0.000 0.443 241 Q N 2.494 122.352 119.800 0.097 0.000 2.225 241 Q HA 0.086 4.426 4.340 0.000 0.000 0.222 241 Q C -0.812 175.392 176.000 0.341 0.000 0.887 241 Q CA 0.168 56.085 55.803 0.189 0.000 0.958 241 Q CB 0.790 29.618 28.738 0.150 0.000 1.058 241 Q HN 0.548 nan 8.270 nan 0.000 0.459 242 Q N -0.255 119.702 119.800 0.261 0.000 2.353 242 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 242 Q C -0.904 175.243 176.000 0.245 0.000 1.045 242 Q CA -0.095 55.840 55.803 0.218 0.000 0.811 242 Q CB 2.347 31.151 28.738 0.112 0.000 1.305 242 Q HN -0.147 nan 8.270 nan 0.000 0.447 243 T N 1.822 116.514 114.554 0.231 0.000 2.921 243 T HA 0.518 4.868 4.350 0.000 0.000 0.297 243 T C -0.806 173.970 174.700 0.127 0.000 1.013 243 T CA -0.917 61.322 62.100 0.231 0.000 0.990 243 T CB 0.883 70.008 68.868 0.429 0.000 1.023 243 T HN 0.371 nan 8.240 nan 0.000 0.447 244 N N 2.159 120.926 118.700 0.111 0.000 2.473 244 N HA 0.633 5.373 4.740 0.000 0.000 0.291 244 N C -0.985 174.587 175.510 0.104 0.000 1.083 244 N CA -0.486 52.616 53.050 0.087 0.000 0.951 244 N CB 1.984 40.510 38.487 0.066 0.000 1.164 244 N HN 0.629 nan 8.380 nan 0.000 0.480 245 I N 0.675 121.317 120.570 0.119 0.000 2.569 245 I HA 0.263 4.433 4.170 0.000 0.000 0.290 245 I C -1.350 174.873 176.117 0.177 0.000 1.088 245 I CA -0.697 60.687 61.300 0.141 0.000 1.047 245 I CB 1.623 39.704 38.000 0.134 0.000 1.237 245 I HN 0.246 nan 8.210 nan 0.000 0.421 246 D N 7.085 127.574 120.400 0.148 0.000 2.193 246 D HA 0.430 5.070 4.640 0.000 0.000 0.244 246 D C -0.766 175.652 176.300 0.196 0.000 1.064 246 D CA -0.061 54.025 54.000 0.143 0.000 0.845 246 D CB 2.624 43.477 40.800 0.089 0.000 1.148 246 D HN 0.128 nan 8.370 nan 0.000 0.464 247 V N 3.172 123.236 119.914 0.250 0.000 2.495 247 V HA 0.409 4.529 4.120 0.000 0.000 0.298 247 V C -0.197 176.074 176.094 0.295 0.000 1.031 247 V CA -0.739 61.753 62.300 0.320 0.000 0.871 247 V CB 1.685 33.794 31.823 0.476 0.000 0.988 247 V HN 0.329 nan 8.190 nan 0.000 0.432 248 I N 4.745 125.502 120.570 0.310 0.000 2.433 248 I HA 0.465 4.635 4.170 0.000 0.000 0.292 248 I C -0.724 175.653 176.117 0.433 0.000 1.001 248 I CA -0.431 61.046 61.300 0.295 0.000 1.119 248 I CB 1.551 39.661 38.000 0.184 0.000 1.289 248 I HN 0.460 nan 8.210 nan 0.000 0.438 249 Y N 4.305 124.694 120.300 0.147 0.000 2.352 249 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 249 Y C 0.109 176.102 175.900 0.156 0.000 0.992 249 Y CA -0.581 57.626 58.100 0.178 0.000 1.100 249 Y CB 1.814 40.367 38.460 0.156 0.000 1.192 249 Y HN 0.519 nan 8.280 nan 0.000 0.458 250 E N 3.688 124.047 120.200 0.266 0.000 2.340 250 E HA 0.477 4.827 4.350 0.000 0.000 0.273 250 E C -1.599 175.113 176.600 0.186 0.000 0.891 250 E CA -1.128 55.387 56.400 0.192 0.000 0.757 250 E CB 2.014 31.795 29.700 0.134 0.000 1.231 250 E HN 0.657 nan 8.360 nan 0.000 0.439 251 R N 3.199 123.767 120.500 0.112 0.000 2.502 251 R HA 0.447 4.787 4.340 0.000 0.000 0.300 251 R C -1.846 174.427 176.300 -0.046 0.000 0.984 251 R CA -0.569 55.540 56.100 0.015 0.000 0.882 251 R CB 1.655 31.989 30.300 0.057 0.000 1.180 251 R HN 0.287 nan 8.270 nan 0.000 0.444 252 V N 5.221 125.057 119.914 -0.130 0.000 2.398 252 V HA 0.514 4.634 4.120 0.000 0.000 0.286 252 V C 0.055 176.029 176.094 -0.201 0.000 1.026 252 V CA -0.653 61.575 62.300 -0.120 0.000 0.868 252 V CB 1.547 33.300 31.823 -0.117 0.000 0.982 252 V HN 0.731 nan 8.190 nan 0.000 0.443 253 R N 2.466 122.887 120.500 -0.131 0.000 2.589 253 R HA 0.568 4.908 4.340 0.000 0.000 0.293 253 R C -1.313 174.817 176.300 -0.284 0.000 0.963 253 R CA -0.847 55.145 56.100 -0.180 0.000 0.905 253 R CB 1.887 32.225 30.300 0.064 0.000 1.144 253 R HN 0.635 nan 8.270 nan 0.000 0.459 254 D N 0.139 120.142 120.400 -0.661 0.000 2.385 254 D HA 0.150 4.790 4.640 0.000 0.000 0.254 254 D C -0.931 175.221 176.300 -0.247 0.000 1.053 254 D CA -0.104 53.526 54.000 -0.615 0.000 0.992 254 D CB 1.127 41.327 40.800 -1.000 0.000 1.145 254 D HN 0.288 nan 8.370 nan 0.000 0.523 255 D N 0.415 120.784 120.400 -0.052 0.000 2.453 255 D HA 0.125 4.765 4.640 0.000 0.000 0.238 255 D C -1.612 174.938 176.300 0.418 0.000 1.088 255 D CA -0.543 53.559 54.000 0.170 0.000 0.854 255 D CB -0.002 40.717 40.800 -0.135 0.000 1.076 255 D HN 0.249 nan 8.370 nan 0.000 0.533 256 Y N 3.228 123.818 120.300 0.483 0.000 2.353 256 Y HA 0.369 4.920 4.550 0.000 0.000 0.340 256 Y C -0.433 175.729 175.900 0.437 0.000 0.972 256 Y CA -0.400 57.983 58.100 0.471 0.000 1.157 256 Y CB 0.741 39.514 38.460 0.522 0.000 1.157 256 Y HN 0.262 nan 8.280 nan 0.000 0.495 257 Q N 6.086 125.862 119.800 -0.040 0.000 2.345 257 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 257 Q C -1.483 174.479 176.000 -0.063 0.000 1.054 257 Q CA -1.070 54.783 55.803 0.083 0.000 0.835 257 Q CB 2.963 31.789 28.738 0.146 0.000 1.339 257 Q HN 0.691 nan 8.270 nan 0.000 0.447 258 L N 2.675 123.960 121.223 0.103 0.000 2.365 258 L HA 0.560 4.900 4.340 0.000 0.000 0.273 258 L C -0.815 176.261 176.870 0.343 0.000 1.000 258 L CA -0.890 53.998 54.840 0.079 0.000 0.819 258 L CB 1.597 43.492 42.059 -0.273 0.000 1.284 258 L HN 0.714 nan 8.230 nan 0.000 0.418 259 H N 1.267 120.533 119.070 0.327 0.000 2.865 259 H HA 0.162 4.718 4.556 0.000 0.000 0.362 259 H C -1.930 173.565 175.328 0.278 0.000 1.114 259 H CA -0.856 55.390 56.048 0.330 0.000 1.208 259 H CB 1.520 31.375 29.762 0.155 0.000 1.727 259 H HN 0.756 nan 8.280 nan 0.000 0.534 260 W N 6.796 127.976 121.300 -0.201 0.000 2.358 260 W HA 0.111 4.770 4.660 -0.000 0.000 0.307 260 W C 0.318 176.624 176.519 -0.355 0.000 1.203 260 W CA 0.417 57.359 57.345 -0.672 0.000 1.279 260 W CB 1.362 30.244 29.460 -0.962 0.000 1.264 260 W HN 0.944 nan 8.180 nan 0.000 0.474 261 T N 0.440 114.483 114.554 -0.852 0.000 2.668 261 T HA -0.171 4.179 4.350 0.000 0.000 0.262 261 T C 1.298 175.704 174.700 -0.489 0.000 1.045 261 T CA 2.465 64.244 62.100 -0.535 0.000 1.152 261 T CB -0.253 68.284 68.868 -0.551 0.000 0.864 261 T HN 0.699 nan 8.240 nan 0.000 0.419 262 S N -1.367 113.775 115.700 -0.929 0.000 3.917 262 S HA -0.021 4.449 4.470 0.000 0.000 0.094 262 S C 1.148 175.568 174.600 -0.299 0.000 0.815 262 S CA 0.578 58.603 58.200 -0.293 0.000 1.362 262 S CB -1.130 62.002 63.200 -0.113 0.000 0.819 262 S HN 0.901 nan 8.310 nan 0.000 0.731 263 T N -0.167 113.859 114.554 -0.879 0.000 3.028 263 T HA 0.396 4.747 4.350 0.000 0.000 0.262 263 T C 0.033 174.143 174.700 -0.985 0.000 0.916 263 T CA 0.587 62.337 62.100 -0.583 0.000 0.873 263 T CB 0.046 68.708 68.868 -0.343 0.000 1.232 263 T HN 0.879 nan 8.240 nan 0.000 0.529 264 N N -0.790 116.903 118.700 -1.679 0.000 3.185 264 N HA 0.181 4.921 4.740 0.000 0.000 0.238 264 N C -1.870 172.941 175.510 -1.165 0.000 1.451 264 N CA -0.786 51.530 53.050 -1.223 0.000 0.888 264 N CB 0.301 38.484 38.487 -0.507 0.000 1.413 264 N HN 0.233 nan 8.380 nan 0.000 0.511 265 W N 0.432 121.545 121.300 -0.311 0.000 2.237 265 W HA 0.542 5.203 4.660 0.001 0.000 0.335 265 W C 0.681 177.042 176.519 -0.263 0.000 1.230 265 W CA -0.198 57.029 57.345 -0.196 0.000 1.253 265 W CB 0.852 30.307 29.460 -0.009 0.000 1.129 265 W HN 0.400 nan 8.180 nan 0.000 0.590 266 K N 1.186 121.520 120.400 -0.110 0.000 2.535 266 K HA 0.568 4.888 4.320 0.000 0.000 0.250 266 K C -0.402 176.170 176.600 -0.045 0.000 0.948 266 K CA -0.619 55.553 56.287 -0.192 0.000 0.796 266 K CB 1.330 33.595 32.500 -0.391 0.000 1.216 266 K HN 0.650 nan 8.250 nan 0.000 0.432 267 G N 1.494 110.273 108.800 -0.035 0.000 2.400 267 G HA2 0.575 4.535 3.960 0.000 0.000 0.333 267 G HA3 0.575 4.535 3.960 0.000 0.000 0.333 267 G C -1.006 173.912 174.900 0.030 0.000 1.143 267 G CA -0.284 44.755 45.100 -0.102 0.000 0.914 267 G HN 0.449 nan 8.290 nan 0.000 0.480 268 T N 0.372 114.909 114.554 -0.028 0.000 2.912 268 T HA 0.459 4.809 4.350 0.000 0.000 0.299 268 T C -0.776 174.022 174.700 0.165 0.000 1.052 268 T CA -0.631 61.591 62.100 0.204 0.000 0.996 268 T CB 1.891 70.889 68.868 0.216 0.000 1.070 268 T HN 0.556 nan 8.240 nan 0.000 0.465 269 N N 1.236 120.116 118.700 0.300 0.000 2.314 269 N HA 0.598 5.338 4.740 0.000 0.000 0.294 269 N C -1.040 174.598 175.510 0.214 0.000 1.029 269 N CA -0.527 52.742 53.050 0.364 0.000 0.845 269 N CB 1.389 40.175 38.487 0.498 0.000 1.321 269 N HN 0.678 nan 8.380 nan 0.000 0.481 270 T N -0.214 114.427 114.554 0.145 0.000 2.786 270 T HA 0.472 4.822 4.350 0.000 0.000 0.283 270 T C -0.266 174.401 174.700 -0.055 0.000 0.992 270 T CA -0.909 61.198 62.100 0.011 0.000 0.954 270 T CB 0.730 69.560 68.868 -0.063 0.000 0.934 270 T HN 0.318 nan 8.240 nan 0.000 0.440 271 K N 2.266 122.630 120.400 -0.059 0.000 2.295 271 K HA 0.222 4.542 4.320 0.000 0.000 0.270 271 K C -0.205 176.285 176.600 -0.184 0.000 1.011 271 K CA -0.638 55.584 56.287 -0.109 0.000 0.953 271 K CB 0.234 32.703 32.500 -0.052 0.000 0.956 271 K HN 0.635 nan 8.250 nan 0.000 0.477 272 D N 1.723 121.990 120.400 -0.221 0.000 2.692 272 D HA -0.199 4.441 4.640 0.000 0.000 0.233 272 D C 0.749 176.878 176.300 -0.285 0.000 1.172 272 D CA 0.760 54.631 54.000 -0.216 0.000 0.636 272 D CB -0.400 40.314 40.800 -0.143 0.000 1.028 272 D HN 0.485 nan 8.370 nan 0.000 0.419 273 K N -1.032 119.096 120.400 -0.453 0.000 2.097 273 K HA -0.080 4.240 4.320 0.000 0.000 0.205 273 K C 0.498 176.590 176.600 -0.845 0.000 1.050 273 K CA 1.123 56.926 56.287 -0.808 0.000 0.938 273 K CB 0.253 31.919 32.500 -1.390 0.000 0.718 273 K HN 0.412 nan 8.250 nan 0.000 0.442 274 W N -0.007 121.195 121.300 -0.162 0.000 2.936 274 W HA 0.285 4.946 4.660 0.000 0.000 0.338 274 W C -0.840 175.604 176.519 -0.126 0.000 1.121 274 W CA -0.664 56.597 57.345 -0.139 0.000 1.209 274 W CB 1.234 30.596 29.460 -0.162 0.000 1.420 274 W HN -0.343 nan 8.180 nan 0.000 0.516 275 T N 2.169 116.808 114.554 0.142 0.000 2.881 275 T HA 0.226 4.576 4.350 0.000 0.000 0.291 275 T C -0.945 173.794 174.700 0.065 0.000 0.990 275 T CA -0.562 61.576 62.100 0.064 0.000 0.976 275 T CB 1.537 70.422 68.868 0.028 0.000 0.970 275 T HN 0.082 nan 8.240 nan 0.000 0.438 276 D N 3.181 123.612 120.400 0.051 0.000 2.392 276 D HA 0.321 4.961 4.640 0.000 0.000 0.228 276 D C 0.079 176.418 176.300 0.066 0.000 1.074 276 D CA -0.454 53.574 54.000 0.045 0.000 0.838 276 D CB 1.498 42.318 40.800 0.034 0.000 1.067 276 D HN 0.213 nan 8.370 nan 0.000 0.511 277 R N 0.925 121.461 120.500 0.059 0.000 2.494 277 R HA 0.479 4.819 4.340 0.000 0.000 0.305 277 R C -0.610 175.730 176.300 0.066 0.000 0.959 277 R CA -0.640 55.506 56.100 0.076 0.000 0.864 277 R CB 2.104 32.442 30.300 0.062 0.000 1.159 277 R HN 0.229 nan 8.270 nan 0.000 0.446 278 S N 1.303 117.061 115.700 0.096 0.000 2.552 278 S HA 0.333 4.803 4.470 0.000 0.000 0.314 278 S C -1.032 173.613 174.600 0.075 0.000 1.099 278 S CA -0.402 57.832 58.200 0.056 0.000 1.070 278 S CB 1.404 64.626 63.200 0.036 0.000 0.998 278 S HN 0.510 nan 8.310 nan 0.000 0.474 279 S N 3.193 118.913 115.700 0.032 0.000 2.503 279 S HA 0.701 5.171 4.470 0.000 0.000 0.301 279 S C -1.130 173.456 174.600 -0.025 0.000 1.087 279 S CA -0.498 57.724 58.200 0.037 0.000 1.042 279 S CB 1.447 64.667 63.200 0.034 0.000 1.043 279 S HN 0.797 nan 8.310 nan 0.000 0.489 280 E N 1.657 121.837 120.200 -0.032 0.000 2.308 280 E HA 0.456 4.806 4.350 0.000 0.000 0.275 280 E C -1.139 175.329 176.600 -0.220 0.000 0.890 280 E CA -0.602 55.686 56.400 -0.187 0.000 0.754 280 E CB 1.443 30.967 29.700 -0.293 0.000 1.207 280 E HN 0.604 nan 8.360 nan 0.000 0.426 281 R N 3.549 123.870 120.500 -0.298 0.000 2.393 281 R HA 0.451 4.791 4.340 0.000 0.000 0.310 281 R C -1.364 174.724 176.300 -0.353 0.000 0.968 281 R CA -0.392 55.592 56.100 -0.194 0.000 0.867 281 R CB 0.594 30.840 30.300 -0.090 0.000 1.124 281 R HN 0.507 nan 8.270 nan 0.000 0.450 282 Y N 2.337 122.631 120.300 -0.009 0.000 2.429 282 Y HA 0.321 4.872 4.550 0.000 0.000 0.342 282 Y C -0.075 175.796 175.900 -0.048 0.000 1.004 282 Y CA -0.701 57.377 58.100 -0.038 0.000 1.075 282 Y CB 1.905 40.332 38.460 -0.055 0.000 1.214 282 Y HN 0.414 nan 8.280 nan 0.000 0.455 283 K N 3.993 124.441 120.400 0.080 0.000 2.213 283 K HA 0.580 4.900 4.320 0.000 0.000 0.270 283 K C -1.401 175.179 176.600 -0.035 0.000 1.002 283 K CA -0.324 55.976 56.287 0.023 0.000 0.868 283 K CB 0.560 33.064 32.500 0.007 0.000 1.093 283 K HN 0.707 nan 8.250 nan 0.000 0.454 284 I N 3.546 124.075 120.570 -0.068 0.000 2.321 284 I HA 0.118 4.288 4.170 0.000 0.000 0.291 284 I C -0.405 175.605 176.117 -0.178 0.000 0.998 284 I CA -0.569 60.613 61.300 -0.197 0.000 1.227 284 I CB 1.396 39.168 38.000 -0.380 0.000 1.368 284 I HN 0.575 nan 8.210 nan 0.000 0.466 285 D N 6.079 126.371 120.400 -0.179 0.000 2.460 285 D HA 0.143 4.783 4.640 0.000 0.000 0.232 285 D C 0.303 176.465 176.300 -0.230 0.000 1.079 285 D CA -0.463 53.462 54.000 -0.125 0.000 0.864 285 D CB 0.764 41.501 40.800 -0.105 0.000 1.048 285 D HN 0.394 nan 8.370 nan 0.000 0.523 286 W N 2.411 123.698 121.300 -0.022 0.000 2.595 286 W HA 0.037 4.697 4.660 0.000 0.000 0.257 286 W C 1.925 178.359 176.519 -0.143 0.000 1.267 286 W CA 0.063 57.383 57.345 -0.042 0.000 1.300 286 W CB 0.307 29.811 29.460 0.074 0.000 1.120 286 W HN 0.480 nan 8.180 nan 0.000 0.618 287 E N 0.383 120.628 120.200 0.074 0.000 2.060 287 E HA -0.092 4.258 4.350 0.000 0.000 0.189 287 E C 1.829 178.378 176.600 -0.084 0.000 0.974 287 E CA 0.865 57.272 56.400 0.012 0.000 0.808 287 E CB -0.135 29.582 29.700 0.028 0.000 0.768 287 E HN 0.225 nan 8.360 nan 0.000 0.453 288 K N 0.699 121.017 120.400 -0.136 0.000 2.418 288 K HA 0.014 4.334 4.320 0.000 0.000 0.195 288 K C -0.278 176.134 176.600 -0.313 0.000 1.035 288 K CA 0.243 56.432 56.287 -0.164 0.000 1.003 288 K CB 0.247 32.674 32.500 -0.120 0.000 0.793 288 K HN 0.066 nan 8.250 nan 0.000 0.494 289 E N 1.685 121.529 120.200 -0.594 0.000 2.230 289 E HA -0.209 4.141 4.350 0.000 0.000 0.206 289 E C -0.892 175.095 176.600 -1.022 0.000 1.309 289 E CA 0.697 56.289 56.400 -1.346 0.000 0.697 289 E CB -1.325 27.911 29.700 -0.774 0.000 1.146 289 E HN 0.581 nan 8.360 nan 0.000 0.363 290 E N -0.030 119.768 120.200 -0.669 0.000 2.367 290 E HA 0.679 5.030 4.350 0.000 0.000 0.273 290 E C -0.645 175.878 176.600 -0.129 0.000 0.903 290 E CA -1.039 55.284 56.400 -0.128 0.000 0.764 290 E CB 2.009 31.672 29.700 -0.062 0.000 1.252 290 E HN 0.108 nan 8.360 nan 0.000 0.446 291 M N 2.330 121.722 119.600 -0.347 0.000 2.321 291 M HA 0.423 4.903 4.480 0.000 0.000 0.315 291 M C -1.377 174.829 176.300 -0.157 0.000 1.052 291 M CA -0.167 54.853 55.300 -0.468 0.000 0.936 291 M CB 2.210 34.087 32.600 -1.205 0.000 1.639 291 M HN 0.908 nan 8.290 nan 0.000 0.433 292 T N 0.770 115.312 114.554 -0.020 0.000 2.865 292 T HA 0.791 5.141 4.350 0.000 0.000 0.294 292 T C -1.052 173.712 174.700 0.107 0.000 1.119 292 T CA -0.861 61.278 62.100 0.065 0.000 1.007 292 T CB 1.887 70.772 68.868 0.027 0.000 1.225 292 T HN 0.814 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.735 118.700 0.059 0.000 1.763 293 N HA 0.000 4.740 4.740 0.000 0.000 0.220 293 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 293 N CB 0.000 38.348 38.487 -0.231 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667