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_A 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 0.005 0.000 0.831 2 D N 0.954 121.355 120.400 0.001 0.000 2.133 2 D HA -0.175 4.466 4.640 0.001 0.000 0.195 2 D C 2.298 178.599 176.300 0.002 0.000 0.997 2 D CA 2.350 56.351 54.000 0.001 0.000 0.840 2 D CB -0.259 40.540 40.800 -0.002 0.000 0.947 2 D HN 0.745 nan 8.370 nan 0.000 0.452 3 S N 0.460 116.161 115.700 0.002 0.000 2.399 3 S HA -0.170 4.301 4.470 0.001 0.000 0.231 3 S C 1.473 176.076 174.600 0.004 0.000 1.022 3 S CA 1.084 59.285 58.200 0.002 0.000 0.983 3 S CB -0.183 63.018 63.200 0.002 0.000 0.803 3 S HN 0.115 nan 8.310 nan 0.000 0.480 4 D N 2.070 122.473 120.400 0.005 0.000 2.264 4 D HA 0.013 4.654 4.640 0.001 0.000 0.208 4 D C 1.500 177.803 176.300 0.006 0.000 0.966 4 D CA 1.266 55.269 54.000 0.006 0.000 0.864 4 D CB -0.141 40.663 40.800 0.007 0.000 0.933 4 D HN 0.776 nan 8.370 nan 0.000 0.499 5 I N -2.600 117.973 120.570 0.005 0.000 3.762 5 I HA 0.242 4.413 4.170 0.001 0.000 0.333 5 I C -0.764 175.355 176.117 0.005 0.000 1.566 5 I CA -0.479 60.824 61.300 0.005 0.000 1.129 5 I CB -0.359 37.645 38.000 0.006 0.000 1.218 5 I HN -0.296 nan 8.210 nan 0.000 0.456 6 N N 1.263 119.965 118.700 0.004 0.000 2.725 6 N HA -0.169 4.571 4.740 0.001 0.000 0.249 6 N C -0.524 174.988 175.510 0.003 0.000 1.103 6 N CA 0.891 53.943 53.050 0.003 0.000 0.707 6 N CB -1.447 37.042 38.487 0.004 0.000 1.043 6 N HN 0.578 nan 8.380 nan 0.000 0.553 7 I N 0.137 120.709 120.570 0.003 0.000 2.493 7 I HA 0.169 4.340 4.170 0.001 0.000 0.298 7 I C 0.755 176.873 176.117 0.001 0.000 0.998 7 I CA -0.977 60.324 61.300 0.002 0.000 1.137 7 I CB 1.647 39.648 38.000 0.003 0.000 1.310 7 I HN 0.022 nan 8.210 nan 0.000 0.445 8 K N 4.028 124.429 120.400 0.001 0.000 2.472 8 K HA 0.055 4.376 4.320 0.001 0.000 0.280 8 K C -0.313 176.285 176.600 -0.002 0.000 1.028 8 K CA -0.034 56.253 56.287 -0.000 0.000 1.045 8 K CB 0.388 32.888 32.500 -0.000 0.000 0.902 8 K HN 0.593 nan 8.250 nan 0.000 0.478 9 T N 3.386 117.938 114.554 -0.003 0.000 2.905 9 T HA 0.073 4.424 4.350 0.001 0.000 0.299 9 T C 1.163 175.859 174.700 -0.007 0.000 1.024 9 T CA 1.093 63.190 62.100 -0.005 0.000 1.151 9 T CB 0.378 69.242 68.868 -0.006 0.000 0.987 9 T HN 0.899 nan 8.240 nan 0.000 0.535 10 G N 3.121 111.914 108.800 -0.010 0.000 2.179 10 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 10 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 10 G C 1.171 176.064 174.900 -0.012 0.000 0.977 10 G CA 0.565 45.657 45.100 -0.013 0.000 0.641 10 G HN 0.741 nan 8.290 nan 0.000 0.533 11 T N 0.885 115.435 114.554 -0.007 0.000 2.759 11 T HA -0.092 4.259 4.350 0.001 0.000 0.269 11 T C 2.514 177.211 174.700 -0.005 0.000 1.042 11 T CA 2.787 64.884 62.100 -0.004 0.000 1.140 11 T CB -0.362 68.505 68.868 -0.001 0.000 0.864 11 T HN 1.134 nan 8.240 nan 0.000 0.455 12 T N -0.942 113.607 114.554 -0.008 0.000 3.086 12 T HA 0.138 4.489 4.350 0.001 0.000 0.250 12 T C 0.173 174.857 174.700 -0.026 0.000 1.074 12 T CA -0.454 61.641 62.100 -0.009 0.000 0.988 12 T CB 0.033 68.900 68.868 -0.002 0.000 0.988 12 T HN 0.068 nan 8.240 nan 0.000 0.530 13 D N 1.505 121.885 120.400 -0.033 0.000 2.339 13 D HA 0.383 5.023 4.640 0.001 0.000 0.245 13 D C 0.270 176.527 176.300 -0.072 0.000 1.115 13 D CA -0.328 53.640 54.000 -0.054 0.000 0.917 13 D CB 1.195 41.969 40.800 -0.043 0.000 1.192 13 D HN 0.340 nan 8.370 nan 0.000 0.428 14 I N -0.184 120.315 120.570 -0.117 0.000 2.577 14 I HA 0.389 4.560 4.170 0.001 0.000 0.300 14 I C 1.491 177.563 176.117 -0.075 0.000 0.990 14 I CA -0.039 61.173 61.300 -0.148 0.000 1.283 14 I CB 1.505 39.313 38.000 -0.319 0.000 1.411 14 I HN 0.637 nan 8.210 nan 0.000 0.515 15 G N 2.771 111.546 108.800 -0.041 0.000 2.229 15 G HA2 -0.220 3.741 3.960 0.001 0.000 0.189 15 G HA3 -0.220 3.741 3.960 0.001 0.000 0.189 15 G C 0.232 175.136 174.900 0.008 0.000 1.000 15 G CA 0.002 45.099 45.100 -0.004 0.000 0.663 15 G HN 0.788 nan 8.290 nan 0.000 0.493 16 S N -0.038 115.663 115.700 0.003 0.000 2.576 16 S HA 0.417 4.888 4.470 0.001 0.000 0.276 16 S C 0.772 175.383 174.600 0.017 0.000 1.339 16 S CA 0.873 59.078 58.200 0.008 0.000 1.039 16 S CB 1.050 64.253 63.200 0.004 0.000 0.902 16 S HN 1.271 nan 8.310 nan 0.000 0.516 17 N N 0.596 119.306 118.700 0.017 0.000 2.714 17 N HA -0.166 4.575 4.740 0.001 0.000 0.252 17 N C -1.178 174.349 175.510 0.028 0.000 1.014 17 N CA 0.899 53.961 53.050 0.020 0.000 0.735 17 N CB -1.074 37.424 38.487 0.019 0.000 0.924 17 N HN 0.806 nan 8.380 nan 0.000 0.540 18 T N 0.457 115.030 114.554 0.031 0.000 2.952 18 T HA 0.214 4.564 4.350 0.001 0.000 0.305 18 T C -0.401 174.325 174.700 0.044 0.000 1.064 18 T CA -0.410 61.715 62.100 0.042 0.000 1.008 18 T CB 1.827 70.726 68.868 0.052 0.000 1.078 18 T HN -0.011 nan 8.240 nan 0.000 0.459 19 T N 2.889 117.471 114.554 0.046 0.000 2.729 19 T HA 0.406 4.757 4.350 0.001 0.000 0.296 19 T C 0.257 174.994 174.700 0.063 0.000 0.928 19 T CA -0.366 61.760 62.100 0.044 0.000 1.045 19 T CB 0.317 69.206 68.868 0.035 0.000 0.902 19 T HN 0.335 nan 8.240 nan 0.000 0.500 20 V N 5.549 125.501 119.914 0.063 0.000 2.439 20 V HA 0.361 4.482 4.120 0.001 0.000 0.282 20 V C 0.210 176.350 176.094 0.077 0.000 1.039 20 V CA -0.816 61.535 62.300 0.086 0.000 0.913 20 V CB 1.209 33.077 31.823 0.075 0.000 0.983 20 V HN 0.615 nan 8.190 nan 0.000 0.460 21 K N 3.658 124.131 120.400 0.122 0.000 2.265 21 K HA 0.561 4.882 4.320 0.001 0.000 0.267 21 K C 0.094 176.744 176.600 0.084 0.000 0.994 21 K CA -0.270 56.076 56.287 0.098 0.000 0.860 21 K CB 1.810 34.371 32.500 0.102 0.000 1.099 21 K HN 0.929 nan 8.250 nan 0.000 0.448 22 T N -1.330 113.153 114.554 -0.118 0.000 2.940 22 T HA 0.885 5.236 4.350 0.001 0.000 0.288 22 T C 0.214 174.426 174.700 -0.812 0.000 1.045 22 T CA -0.999 60.808 62.100 -0.488 0.000 1.018 22 T CB 2.266 70.871 68.868 -0.438 0.000 1.151 22 T HN 0.502 nan 8.240 nan 0.000 0.529 23 G N -0.094 107.775 108.800 -1.552 0.000 2.673 23 G HA2 0.552 4.513 3.960 0.001 0.000 0.292 23 G HA3 0.552 4.513 3.960 0.001 0.000 0.292 23 G C -2.244 172.126 174.900 -0.884 0.000 1.450 23 G CA -0.697 43.640 45.100 -1.271 0.000 0.837 23 G HN 0.711 nan 8.290 nan 0.000 0.505 24 D N 0.051 120.282 120.400 -0.281 0.000 2.649 24 D HA 0.571 5.212 4.640 0.001 0.000 0.249 24 D C -1.107 175.236 176.300 0.072 0.000 1.112 24 D CA -0.273 53.702 54.000 -0.040 0.000 0.850 24 D CB 2.503 43.328 40.800 0.042 0.000 1.399 24 D HN 0.063 nan 8.370 nan 0.000 0.503 25 L N 2.726 124.016 121.223 0.113 0.000 2.404 25 L HA 0.390 4.731 4.340 0.001 0.000 0.272 25 L C -0.606 176.324 176.870 0.100 0.000 0.980 25 L CA -0.865 54.065 54.840 0.148 0.000 0.836 25 L CB 1.793 44.005 42.059 0.255 0.000 1.238 25 L HN 0.114 nan 8.230 nan 0.000 0.408 26 V N 2.418 122.373 119.914 0.068 0.000 2.555 26 V HA 0.800 4.921 4.120 0.001 0.000 0.302 26 V C -0.136 175.970 176.094 0.019 0.000 1.038 26 V CA -0.385 61.920 62.300 0.008 0.000 0.887 26 V CB 2.233 34.077 31.823 0.036 0.000 0.991 26 V HN 0.798 nan 8.190 nan 0.000 0.434 27 T N 3.981 118.518 114.554 -0.029 0.000 2.916 27 T HA 0.475 4.826 4.350 0.001 0.000 0.298 27 T C -1.626 173.099 174.700 0.042 0.000 1.031 27 T CA -0.416 61.684 62.100 -0.000 0.000 0.993 27 T CB 1.411 70.249 68.868 -0.052 0.000 1.045 27 T HN 0.518 nan 8.240 nan 0.000 0.454 28 Y N 2.712 123.005 120.300 -0.012 0.000 2.328 28 Y HA 0.473 5.024 4.550 0.001 0.000 0.336 28 Y C -0.717 175.190 175.900 0.011 0.000 0.960 28 Y CA -1.442 56.676 58.100 0.030 0.000 1.134 28 Y CB 1.105 39.617 38.460 0.087 0.000 1.166 28 Y HN 0.524 nan 8.280 nan 0.000 0.464 29 D N 6.157 126.161 120.400 -0.661 0.000 2.428 29 D HA 0.126 4.767 4.640 0.001 0.000 0.221 29 D C 0.765 176.590 176.300 -0.792 0.000 1.123 29 D CA 0.007 53.700 54.000 -0.512 0.000 0.869 29 D CB 1.067 41.699 40.800 -0.280 0.000 1.032 29 D HN 0.814 nan 8.370 nan 0.000 0.506 30 K N 3.016 123.069 120.400 -0.577 0.000 2.026 30 K HA -0.178 4.143 4.320 0.001 0.000 0.208 30 K C 1.577 178.086 176.600 -0.153 0.000 1.048 30 K CA 1.064 57.169 56.287 -0.302 0.000 0.929 30 K CB 0.156 32.667 32.500 0.018 0.000 0.713 30 K HN 0.477 nan 8.250 nan 0.000 0.439 31 E N 0.238 120.367 120.200 -0.119 0.000 2.097 31 E HA -0.207 4.144 4.350 0.001 0.000 0.196 31 E C 1.070 177.629 176.600 -0.069 0.000 1.000 31 E CA 1.345 57.703 56.400 -0.070 0.000 0.804 31 E CB 0.074 29.740 29.700 -0.057 0.000 0.740 31 E HN 0.332 nan 8.360 nan 0.000 0.454 32 N N -0.416 118.228 118.700 -0.093 0.000 2.280 32 N HA 0.044 4.785 4.740 0.001 0.000 0.192 32 N C 0.251 175.745 175.510 -0.025 0.000 1.109 32 N CA 0.832 53.854 53.050 -0.047 0.000 0.855 32 N CB 1.058 39.532 38.487 -0.022 0.000 0.974 32 N HN 0.269 nan 8.380 nan 0.000 0.482 33 G N 1.761 110.515 108.800 -0.077 0.000 2.359 33 G HA2 -0.280 3.680 3.960 0.001 0.000 0.298 33 G HA3 -0.280 3.680 3.960 0.001 0.000 0.298 33 G C -0.241 174.713 174.900 0.090 0.000 1.030 33 G CA 0.203 45.322 45.100 0.032 0.000 1.149 33 G HN 0.238 nan 8.290 nan 0.000 0.512 34 M N 0.684 120.252 119.600 -0.054 0.000 2.204 34 M HA 0.274 4.754 4.480 0.001 0.000 0.293 34 M C -0.209 176.184 176.300 0.154 0.000 0.994 34 M CA -0.713 54.651 55.300 0.107 0.000 0.925 34 M CB 2.157 34.816 32.600 0.099 0.000 1.577 34 M HN 0.392 nan 8.290 nan 0.000 0.439 35 H N 4.718 123.941 119.070 0.256 0.000 2.640 35 H HA 0.380 4.937 4.556 0.001 0.000 0.297 35 H C -1.286 174.106 175.328 0.106 0.000 1.073 35 H CA -0.209 56.006 56.048 0.279 0.000 1.305 35 H CB 0.833 30.719 29.762 0.206 0.000 1.404 35 H HN 0.633 nan 8.280 nan 0.000 0.459 36 K N 5.149 125.351 120.400 -0.330 0.000 2.274 36 K HA 0.274 4.595 4.320 0.001 0.000 0.262 36 K C -0.428 175.953 176.600 -0.365 0.000 0.961 36 K CA -0.977 55.041 56.287 -0.448 0.000 0.833 36 K CB 2.198 34.288 32.500 -0.683 0.000 1.102 36 K HN 0.377 nan 8.250 nan 0.000 0.436 37 K N 2.980 123.249 120.400 -0.218 0.000 2.427 37 K HA 0.382 4.703 4.320 0.001 0.000 0.252 37 K C -1.529 175.074 176.600 0.005 0.000 0.931 37 K CA -0.704 55.518 56.287 -0.108 0.000 0.793 37 K CB 2.085 34.523 32.500 -0.102 0.000 1.211 37 K HN 0.391 nan 8.250 nan 0.000 0.426 38 V N 5.254 125.182 119.914 0.024 0.000 2.409 38 V HA 0.439 4.560 4.120 0.001 0.000 0.291 38 V C -0.886 175.270 176.094 0.103 0.000 1.020 38 V CA -0.877 61.434 62.300 0.018 0.000 0.848 38 V CB 1.186 32.907 31.823 -0.170 0.000 0.990 38 V HN 0.677 nan 8.190 nan 0.000 0.430 39 F N 7.964 127.902 119.950 -0.020 0.000 2.427 39 F HA 0.716 5.244 4.527 0.001 0.000 0.348 39 F C -0.523 175.264 175.800 -0.022 0.000 1.125 39 F CA -0.793 57.172 58.000 -0.059 0.000 0.989 39 F CB 0.823 39.779 39.000 -0.074 0.000 1.165 39 F HN 0.587 nan 8.300 nan 0.000 0.442 40 Y N 1.963 121.908 120.300 -0.593 0.000 2.549 40 Y HA 0.852 5.402 4.550 0.001 0.000 0.339 40 Y C -1.117 174.470 175.900 -0.522 0.000 1.053 40 Y CA -1.502 56.326 58.100 -0.453 0.000 1.105 40 Y CB 1.668 39.900 38.460 -0.380 0.000 1.258 40 Y HN 0.384 nan 8.280 nan 0.000 0.478 41 S N 2.182 117.804 115.700 -0.131 0.000 2.720 41 S HA 0.432 4.903 4.470 0.001 0.000 0.278 41 S C -1.608 172.973 174.600 -0.033 0.000 1.172 41 S CA -0.640 57.516 58.200 -0.073 0.000 1.019 41 S CB 0.226 63.415 63.200 -0.018 0.000 1.049 41 S HN 0.532 nan 8.310 nan 0.000 0.483 42 F N 2.767 122.772 119.950 0.092 0.000 2.411 42 F HA 0.521 5.048 4.527 0.001 0.000 0.350 42 F C 0.338 176.202 175.800 0.106 0.000 1.114 42 F CA -0.544 57.518 58.000 0.103 0.000 1.135 42 F CB 0.634 39.685 39.000 0.085 0.000 1.120 42 F HN 0.386 nan 8.300 nan 0.000 0.495 43 I N 3.360 124.098 120.570 0.280 0.000 2.437 43 I HA 0.165 4.336 4.170 0.001 0.000 0.279 43 I C -0.776 175.478 176.117 0.228 0.000 1.028 43 I CA -0.476 60.944 61.300 0.200 0.000 1.142 43 I CB 1.263 39.337 38.000 0.124 0.000 1.266 43 I HN 0.393 nan 8.210 nan 0.000 0.461 44 D N 5.635 126.161 120.400 0.210 0.000 2.540 44 D HA 0.064 4.705 4.640 0.001 0.000 0.251 44 D C -0.410 175.972 176.300 0.135 0.000 1.159 44 D CA -0.256 53.858 54.000 0.190 0.000 0.974 44 D CB 0.418 41.326 40.800 0.181 0.000 0.996 44 D HN 0.306 nan 8.370 nan 0.000 0.512 45 D N 2.280 122.763 120.400 0.138 0.000 2.336 45 D HA 0.030 4.671 4.640 0.001 0.000 0.249 45 D C 0.962 177.333 176.300 0.118 0.000 1.213 45 D CA -0.281 53.785 54.000 0.110 0.000 0.870 45 D CB 0.973 41.826 40.800 0.089 0.000 1.076 45 D HN 0.036 nan 8.370 nan 0.000 0.483 46 K N 2.816 123.266 120.400 0.083 0.000 2.442 46 K HA -0.051 4.270 4.320 0.001 0.000 0.198 46 K C 0.670 177.308 176.600 0.064 0.000 1.044 46 K CA 0.410 56.736 56.287 0.065 0.000 0.948 46 K CB 0.082 32.610 32.500 0.046 0.000 0.762 46 K HN 0.446 nan 8.250 nan 0.000 0.472 47 N N 0.406 119.154 118.700 0.080 0.000 2.280 47 N HA -0.059 4.682 4.740 0.001 0.000 0.192 47 N C -0.213 175.375 175.510 0.129 0.000 1.109 47 N CA 0.162 53.258 53.050 0.077 0.000 0.855 47 N CB 0.164 38.687 38.487 0.059 0.000 0.974 47 N HN 0.224 nan 8.380 nan 0.000 0.482 48 H N 1.065 120.144 119.070 0.015 0.000 2.472 48 H HA 0.217 4.774 4.556 0.001 0.000 0.338 48 H C 1.149 176.480 175.328 0.005 0.000 1.133 48 H CA -0.754 55.301 56.048 0.012 0.000 1.216 48 H CB 0.896 30.670 29.762 0.020 0.000 1.497 48 H HN -0.022 nan 8.280 nan 0.000 0.500 49 N N 2.831 121.317 118.700 -0.357 0.000 2.571 49 N HA -0.054 4.687 4.740 0.001 0.000 0.189 49 N C -0.565 174.791 175.510 -0.257 0.000 1.154 49 N CA 0.640 53.533 53.050 -0.261 0.000 0.907 49 N CB 0.279 38.630 38.487 -0.227 0.000 0.977 49 N HN 0.460 nan 8.380 nan 0.000 0.449 50 K N -0.651 119.556 120.400 -0.322 0.000 2.555 50 K HA 0.329 4.649 4.320 0.001 0.000 0.279 50 K C -0.837 175.749 176.600 -0.022 0.000 0.986 50 K CA -0.799 55.384 56.287 -0.174 0.000 0.880 50 K CB 2.247 34.627 32.500 -0.200 0.000 1.474 50 K HN -0.153 nan 8.250 nan 0.000 0.433 51 K N 1.115 121.489 120.400 -0.044 0.000 2.258 51 K HA 0.318 4.639 4.320 0.001 0.000 0.264 51 K C -0.757 175.935 176.600 0.154 0.000 1.007 51 K CA -0.495 55.843 56.287 0.085 0.000 0.941 51 K CB 0.482 33.005 32.500 0.039 0.000 0.966 51 K HN 0.192 nan 8.250 nan 0.000 0.480 52 L N 3.483 124.909 121.223 0.339 0.000 2.401 52 L HA 0.511 4.852 4.340 0.001 0.000 0.266 52 L C -1.820 175.266 176.870 0.360 0.000 0.991 52 L CA -0.920 54.115 54.840 0.326 0.000 0.818 52 L CB 1.792 43.987 42.059 0.226 0.000 1.321 52 L HN 0.521 nan 8.230 nan 0.000 0.413 53 L N 4.930 126.303 121.223 0.250 0.000 2.439 53 L HA 0.604 4.945 4.340 0.001 0.000 0.270 53 L C -1.374 175.462 176.870 -0.056 0.000 0.972 53 L CA -0.326 54.443 54.840 -0.117 0.000 0.836 53 L CB 2.007 43.774 42.059 -0.487 0.000 1.255 53 L HN 0.287 nan 8.230 nan 0.000 0.404 54 V N 6.637 126.506 119.914 -0.076 0.000 2.347 54 V HA 0.478 4.599 4.120 0.001 0.000 0.280 54 V C 0.104 176.201 176.094 0.005 0.000 1.021 54 V CA -0.308 62.001 62.300 0.016 0.000 0.847 54 V CB 1.317 33.177 31.823 0.061 0.000 0.990 54 V HN 0.600 nan 8.190 nan 0.000 0.444 55 I N 5.804 126.400 120.570 0.044 0.000 2.330 55 I HA 0.478 4.649 4.170 0.001 0.000 0.289 55 I C 0.267 176.455 176.117 0.119 0.000 1.001 55 I CA -0.417 60.910 61.300 0.045 0.000 1.193 55 I CB 1.134 39.136 38.000 0.003 0.000 1.345 55 I HN 0.457 nan 8.210 nan 0.000 0.461 56 R N 4.127 124.713 120.500 0.143 0.000 2.255 56 R HA 0.364 4.705 4.340 0.001 0.000 0.326 56 R C -0.341 176.019 176.300 0.100 0.000 0.986 56 R CA -0.525 55.654 56.100 0.133 0.000 0.847 56 R CB 1.550 31.947 30.300 0.162 0.000 1.111 56 R HN 0.577 nan 8.270 nan 0.000 0.452 57 T N 0.787 115.386 114.554 0.075 0.000 2.738 57 T HA 0.393 4.744 4.350 0.001 0.000 0.298 57 T C 0.125 174.810 174.700 -0.025 0.000 0.962 57 T CA -0.739 61.429 62.100 0.114 0.000 0.972 57 T CB 1.353 70.362 68.868 0.235 0.000 0.928 57 T HN 0.416 nan 8.240 nan 0.000 0.474 58 K N 1.901 122.314 120.400 0.021 0.000 1.828 58 K HA 0.842 5.163 4.320 0.001 0.000 0.268 58 K C 0.842 177.449 176.600 0.012 0.000 0.973 58 K CA -0.735 55.495 56.287 -0.095 0.000 1.093 58 K CB 0.267 32.704 32.500 -0.104 0.000 2.798 58 K HN 0.861 nan 8.250 nan 0.000 1.015 59 G N 0.334 109.129 108.800 -0.008 0.000 2.584 59 G HA2 -0.179 3.781 3.960 0.001 0.000 0.229 59 G HA3 -0.179 3.781 3.960 0.001 0.000 0.229 59 G C -0.579 174.366 174.900 0.074 0.000 1.320 59 G CA -0.088 45.084 45.100 0.120 0.000 0.891 59 G HN 0.821 nan 8.290 nan 0.000 0.573 60 T N -1.756 112.907 114.554 0.181 0.000 3.012 60 T HA 0.597 4.947 4.350 0.001 0.000 0.330 60 T C -0.779 174.021 174.700 0.166 0.000 1.321 60 T CA -0.189 61.932 62.100 0.036 0.000 1.067 60 T CB 1.184 70.007 68.868 -0.075 0.000 1.235 60 T HN 1.152 nan 8.240 nan 0.000 0.479 61 I N 3.743 124.394 120.570 0.134 0.000 2.304 61 I HA 0.568 4.739 4.170 0.001 0.000 0.291 61 I C 1.157 177.423 176.117 0.248 0.000 1.018 61 I CA -0.916 60.547 61.300 0.273 0.000 1.260 61 I CB 1.283 39.543 38.000 0.434 0.000 1.390 61 I HN 0.948 nan 8.210 nan 0.000 0.475 62 A N 4.681 127.650 122.820 0.248 0.000 2.531 62 A HA 0.341 4.662 4.320 0.001 0.000 0.236 62 A C 1.396 179.179 177.584 0.333 0.000 1.062 62 A CA 0.437 52.608 52.037 0.222 0.000 0.760 62 A CB 0.225 19.336 19.000 0.185 0.000 0.995 62 A HN 0.968 nan 8.150 nan 0.000 0.501 63 G N -0.557 108.437 108.800 0.323 0.000 2.394 63 G HA2 0.103 4.064 3.960 0.001 0.000 0.214 63 G HA3 0.103 4.064 3.960 0.001 0.000 0.214 63 G C 0.541 175.607 174.900 0.276 0.000 1.176 63 G CA 0.727 46.084 45.100 0.427 0.000 0.786 63 G HN 0.994 nan 8.290 nan 0.000 0.533 64 Q N -1.685 118.240 119.800 0.208 0.000 2.493 64 Q HA -0.222 4.118 4.340 0.001 0.000 0.278 64 Q C -0.591 175.496 176.000 0.144 0.000 1.216 64 Q CA 0.092 55.977 55.803 0.138 0.000 0.875 64 Q CB -2.163 26.622 28.738 0.078 0.000 1.262 64 Q HN 0.657 nan 8.270 nan 0.000 0.468 65 Y N 1.375 121.701 120.300 0.043 0.000 2.569 65 Y HA 0.269 4.820 4.550 0.001 0.000 0.332 65 Y C 0.305 176.177 175.900 -0.047 0.000 1.120 65 Y CA 0.670 58.766 58.100 -0.008 0.000 1.416 65 Y CB 0.444 38.873 38.460 -0.051 0.000 1.210 65 Y HN 0.261 nan 8.280 nan 0.000 0.528 66 R N 3.916 124.267 120.500 -0.248 0.000 2.728 66 R HA 0.401 4.742 4.340 0.001 0.000 0.259 66 R C -2.174 173.981 176.300 -0.241 0.000 1.057 66 R CA -0.802 55.178 56.100 -0.198 0.000 0.908 66 R CB 0.922 31.189 30.300 -0.054 0.000 1.259 66 R HN 0.486 nan 8.270 nan 0.000 0.472 67 V N 5.643 125.418 119.914 -0.231 0.000 2.479 67 V HA 0.055 4.176 4.120 0.001 0.000 0.281 67 V C 0.376 176.425 176.094 -0.075 0.000 1.031 67 V CA 0.377 62.544 62.300 -0.221 0.000 1.038 67 V CB 0.317 32.076 31.823 -0.107 0.000 0.981 67 V HN 0.818 nan 8.190 nan 0.000 0.478 68 Y N 2.797 123.021 120.300 -0.126 0.000 2.462 68 Y HA 0.481 5.032 4.550 0.001 0.000 0.253 68 Y C 0.812 176.700 175.900 -0.020 0.000 1.095 68 Y CA -0.076 57.966 58.100 -0.096 0.000 1.283 68 Y CB 0.182 38.541 38.460 -0.169 0.000 1.138 68 Y HN 0.577 nan 8.280 nan 0.000 0.522 69 S N -0.082 115.194 115.700 -0.707 0.000 2.579 69 S HA 0.583 5.054 4.470 0.001 0.000 0.272 69 S C -1.219 173.245 174.600 -0.226 0.000 1.141 69 S CA -0.726 57.213 58.200 -0.435 0.000 0.843 69 S CB 2.659 65.528 63.200 -0.550 0.000 1.122 69 S HN 0.369 nan 8.310 nan 0.000 0.468 70 E N 0.417 120.563 120.200 -0.091 0.000 2.448 70 E HA 0.218 4.569 4.350 0.001 0.000 0.288 70 E C -1.421 175.185 176.600 0.011 0.000 0.936 70 E CA -0.135 56.257 56.400 -0.014 0.000 0.809 70 E CB 1.131 30.835 29.700 0.007 0.000 1.408 70 E HN 0.752 nan 8.360 nan 0.000 0.393 71 E N 3.087 123.306 120.200 0.032 0.000 2.427 71 E HA 0.394 4.745 4.350 0.001 0.000 0.259 71 E C 0.094 176.729 176.600 0.057 0.000 1.267 71 E CA -0.121 56.305 56.400 0.042 0.000 1.425 71 E CB 1.001 30.730 29.700 0.048 0.000 1.482 71 E HN 0.768 nan 8.360 nan 0.000 0.460 72 G N 0.621 109.451 108.800 0.049 0.000 2.663 72 G HA2 -0.153 3.807 3.960 0.001 0.000 0.686 72 G HA3 -0.153 3.807 3.960 0.001 0.000 0.686 72 G C 0.490 175.431 174.900 0.069 0.000 1.288 72 G CA -0.548 44.582 45.100 0.051 0.000 0.836 72 G HN 0.331 nan 8.290 nan 0.000 0.584 73 A N -0.398 122.454 122.820 0.054 0.000 2.172 73 A HA 0.087 4.408 4.320 0.001 0.000 0.216 73 A C 1.742 179.421 177.584 0.160 0.000 1.154 73 A CA 1.873 53.952 52.037 0.070 0.000 0.701 73 A CB -0.373 18.633 19.000 0.010 0.000 0.789 73 A HN 0.711 nan 8.150 nan 0.000 0.465 74 N N -1.160 117.635 118.700 0.158 0.000 2.236 74 N HA 0.075 4.816 4.740 0.001 0.000 0.196 74 N C -0.463 175.265 175.510 0.363 0.000 1.114 74 N CA 0.064 53.270 53.050 0.260 0.000 0.859 74 N CB 0.410 38.997 38.487 0.166 0.000 0.982 74 N HN 0.037 nan 8.380 nan 0.000 0.493 75 K N 0.767 121.323 120.400 0.260 0.000 2.498 75 K HA 0.444 4.765 4.320 0.001 0.000 0.254 75 K C -1.400 175.294 176.600 0.156 0.000 0.933 75 K CA -0.319 56.104 56.287 0.228 0.000 0.806 75 K CB 2.513 35.112 32.500 0.166 0.000 1.301 75 K HN -0.130 nan 8.250 nan 0.000 0.432 76 S N 0.238 116.037 115.700 0.165 0.000 2.580 76 S HA 0.685 5.156 4.470 0.001 0.000 0.281 76 S C -1.339 173.426 174.600 0.275 0.000 1.129 76 S CA -0.494 57.807 58.200 0.169 0.000 0.862 76 S CB 1.249 64.585 63.200 0.228 0.000 1.090 76 S HN 0.697 nan 8.310 nan 0.000 0.451 77 G N 1.338 110.146 108.800 0.014 0.000 2.481 77 G HA2 0.720 4.680 3.960 0.001 0.000 0.315 77 G HA3 0.720 4.680 3.960 0.001 0.000 0.315 77 G C -1.732 173.079 174.900 -0.147 0.000 1.231 77 G CA -0.618 44.483 45.100 0.002 0.000 0.968 77 G HN 0.905 nan 8.290 nan 0.000 0.482 78 L N 1.624 122.880 121.223 0.055 0.000 2.376 78 L HA 0.838 5.179 4.340 0.001 0.000 0.275 78 L C 0.112 177.124 176.870 0.238 0.000 0.987 78 L CA -0.615 54.098 54.840 -0.212 0.000 0.828 78 L CB 1.717 43.190 42.059 -0.977 0.000 1.249 78 L HN 0.746 nan 8.230 nan 0.000 0.409 79 A N 5.660 128.576 122.820 0.159 0.000 2.309 79 A HA 0.810 5.131 4.320 0.001 0.000 0.298 79 A C -1.184 176.469 177.584 0.115 0.000 1.165 79 A CA -0.430 51.681 52.037 0.123 0.000 0.821 79 A CB 0.417 19.241 19.000 -0.293 0.000 1.102 79 A HN 0.852 nan 8.150 nan 0.000 0.500 80 W N 1.752 123.050 121.300 -0.004 0.000 3.167 80 W HA 0.552 5.212 4.660 0.001 0.000 0.324 80 W C -3.387 173.166 176.519 0.057 0.000 1.230 80 W CA -2.739 54.610 57.345 0.006 0.000 1.184 80 W CB 1.074 30.510 29.460 -0.040 0.000 1.414 80 W HN 0.438 nan 8.180 nan 0.000 0.551 81 P HA 0.056 nan 4.420 nan 0.000 0.279 81 P C 0.790 178.036 177.300 -0.090 0.000 1.318 81 P CA 0.185 63.202 63.100 -0.138 0.000 0.819 81 P CB 1.052 32.616 31.700 -0.227 0.000 0.927 82 S N 2.830 118.248 115.700 -0.470 0.000 2.528 82 S HA 0.408 4.879 4.470 0.001 0.000 0.219 82 S C 0.764 175.374 174.600 0.017 0.000 0.985 82 S CA -0.065 57.941 58.200 -0.323 0.000 0.914 82 S CB 0.066 62.887 63.200 -0.631 0.000 0.776 82 S HN 0.615 nan 8.310 nan 0.000 0.526 83 A N 0.398 123.128 122.820 -0.151 0.000 2.566 83 A HA 0.703 5.023 4.320 0.001 0.000 0.297 83 A C -1.724 175.680 177.584 -0.300 0.000 1.059 83 A CA -0.745 51.249 52.037 -0.072 0.000 0.691 83 A CB 0.746 19.740 19.000 -0.011 0.000 1.282 83 A HN 0.236 nan 8.150 nan 0.000 0.401 84 F N 1.230 121.229 119.950 0.081 0.000 2.507 84 F HA 0.653 5.181 4.527 0.001 0.000 0.325 84 F C 0.423 176.261 175.800 0.062 0.000 1.116 84 F CA -0.204 57.831 58.000 0.058 0.000 0.930 84 F CB 2.576 41.557 39.000 -0.032 0.000 1.146 84 F HN 0.495 nan 8.300 nan 0.000 0.447 85 K N 2.097 122.654 120.400 0.261 0.000 2.435 85 K HA 0.854 5.175 4.320 0.001 0.000 0.251 85 K C -1.700 175.009 176.600 0.181 0.000 0.954 85 K CA -1.086 55.322 56.287 0.200 0.000 0.820 85 K CB 3.273 35.850 32.500 0.128 0.000 1.292 85 K HN 0.325 nan 8.250 nan 0.000 0.436 86 V N 2.421 122.462 119.914 0.213 0.000 2.623 86 V HA 0.320 4.441 4.120 0.001 0.000 0.304 86 V C -1.235 175.027 176.094 0.279 0.000 1.054 86 V CA -0.782 61.633 62.300 0.190 0.000 0.882 86 V CB 1.873 33.854 31.823 0.264 0.000 1.002 86 V HN 0.744 nan 8.190 nan 0.000 0.424 87 Q N 4.511 124.463 119.800 0.254 0.000 2.359 87 Q HA 0.783 5.124 4.340 0.001 0.000 0.274 87 Q C -1.877 174.253 176.000 0.217 0.000 1.074 87 Q CA -0.876 55.040 55.803 0.188 0.000 0.810 87 Q CB 3.182 31.985 28.738 0.109 0.000 1.342 87 Q HN 0.521 nan 8.270 nan 0.000 0.427 88 L N 1.666 122.992 121.223 0.172 0.000 2.362 88 L HA 0.523 4.864 4.340 0.001 0.000 0.275 88 L C -0.782 176.154 176.870 0.110 0.000 0.998 88 L CA -0.285 54.657 54.840 0.170 0.000 0.820 88 L CB 2.088 44.266 42.059 0.199 0.000 1.270 88 L HN 0.566 nan 8.230 nan 0.000 0.415 89 Q N 2.994 122.860 119.800 0.110 0.000 2.271 89 Q HA 0.618 4.959 4.340 0.001 0.000 0.268 89 Q C -1.869 174.183 176.000 0.087 0.000 1.021 89 Q CA -0.559 55.293 55.803 0.081 0.000 0.802 89 Q CB 1.902 30.679 28.738 0.066 0.000 1.282 89 Q HN 0.611 nan 8.270 nan 0.000 0.431 90 L N 5.537 126.809 121.223 0.080 0.000 2.292 90 L HA 0.511 4.852 4.340 0.001 0.000 0.284 90 L C -2.105 174.806 176.870 0.067 0.000 1.065 90 L CA -2.058 52.834 54.840 0.085 0.000 0.806 90 L CB 1.205 43.321 42.059 0.094 0.000 1.175 90 L HN 0.539 nan 8.230 nan 0.000 0.431 91 P HA -0.064 nan 4.420 nan 0.000 0.265 91 P C 0.102 177.429 177.300 0.045 0.000 1.187 91 P CA 0.123 63.253 63.100 0.051 0.000 0.766 91 P CB 0.631 32.361 31.700 0.050 0.000 0.820 92 D N 2.190 122.611 120.400 0.034 0.000 2.228 92 D HA -0.200 4.440 4.640 0.001 0.000 0.203 92 D C 1.393 177.710 176.300 0.028 0.000 0.988 92 D CA 1.259 55.276 54.000 0.029 0.000 0.864 92 D CB -0.190 40.622 40.800 0.020 0.000 0.928 92 D HN 0.377 nan 8.370 nan 0.000 0.469 93 N N 0.182 118.900 118.700 0.030 0.000 2.467 93 N HA -0.102 4.638 4.740 0.001 0.000 0.184 93 N C -0.108 175.423 175.510 0.035 0.000 1.106 93 N CA 0.317 53.384 53.050 0.028 0.000 0.892 93 N CB -0.128 38.376 38.487 0.027 0.000 0.969 93 N HN 0.118 nan 8.380 nan 0.000 0.454 94 E N 0.952 121.180 120.200 0.047 0.000 2.392 94 E HA 0.013 4.363 4.350 0.001 0.000 0.264 94 E C 1.414 178.039 176.600 0.042 0.000 1.024 94 E CA -0.088 56.347 56.400 0.060 0.000 0.903 94 E CB 1.906 31.659 29.700 0.088 0.000 0.963 94 E HN 0.144 nan 8.360 nan 0.000 0.432 95 V N -0.341 119.591 119.914 0.030 0.000 3.052 95 V HA 0.193 4.314 4.120 0.001 0.000 0.254 95 V C 0.986 177.069 176.094 -0.018 0.000 1.100 95 V CA 0.533 62.830 62.300 -0.004 0.000 1.112 95 V CB -0.464 31.341 31.823 -0.030 0.000 0.738 95 V HN 0.529 nan 8.190 nan 0.000 0.469 96 A N 0.711 123.539 122.820 0.013 0.000 2.425 96 A HA 0.518 4.839 4.320 0.001 0.000 0.242 96 A C 0.093 177.710 177.584 0.054 0.000 1.077 96 A CA 0.086 52.135 52.037 0.020 0.000 0.781 96 A CB 0.097 19.210 19.000 0.189 0.000 1.020 96 A HN 0.721 nan 8.150 nan 0.000 0.494 97 Q N 0.240 120.070 119.800 0.050 0.000 2.397 97 Q HA 0.506 4.847 4.340 0.001 0.000 0.275 97 Q C -1.157 174.899 176.000 0.095 0.000 1.090 97 Q CA -0.625 55.215 55.803 0.062 0.000 0.809 97 Q CB 2.381 31.137 28.738 0.031 0.000 1.362 97 Q HN 0.718 nan 8.270 nan 0.000 0.431 98 I N 1.199 121.833 120.570 0.107 0.000 2.471 98 I HA -0.011 4.160 4.170 0.001 0.000 0.286 98 I C 0.886 177.073 176.117 0.117 0.000 1.079 98 I CA 0.467 61.851 61.300 0.141 0.000 1.398 98 I CB 1.119 39.219 38.000 0.167 0.000 1.403 98 I HN 0.702 nan 8.210 nan 0.000 0.530 99 S N 3.601 119.349 115.700 0.080 0.000 2.564 99 S HA 0.111 4.582 4.470 0.001 0.000 0.231 99 S C 0.167 174.681 174.600 -0.144 0.000 1.067 99 S CA 0.197 58.402 58.200 0.009 0.000 0.908 99 S CB 0.284 63.501 63.200 0.028 0.000 0.809 99 S HN 0.785 nan 8.310 nan 0.000 0.491 100 D N -1.310 118.953 120.400 -0.229 0.000 2.665 100 D HA 0.484 5.125 4.640 0.001 0.000 0.287 100 D C -1.899 174.109 176.300 -0.487 0.000 1.266 100 D CA -0.355 53.268 54.000 -0.628 0.000 0.830 100 D CB 1.704 42.342 40.800 -0.269 0.000 1.356 100 D HN 0.307 nan 8.370 nan 0.000 0.437 101 Y N -1.378 119.051 120.300 0.215 0.000 2.662 101 Y HA 0.628 5.179 4.550 0.001 0.000 0.334 101 Y C -1.755 174.419 175.900 0.457 0.000 1.185 101 Y CA -1.249 57.060 58.100 0.348 0.000 1.074 101 Y CB 1.242 39.840 38.460 0.229 0.000 1.330 101 Y HN 0.350 nan 8.280 nan 0.000 0.458 102 Y N 2.602 123.267 120.300 0.608 0.000 2.480 102 Y HA 0.571 5.122 4.550 0.001 0.000 0.329 102 Y C -3.017 173.108 175.900 0.375 0.000 1.127 102 Y CA -2.127 56.230 58.100 0.428 0.000 1.037 102 Y CB 2.848 41.444 38.460 0.227 0.000 1.320 102 Y HN 0.494 nan 8.280 nan 0.000 0.446 103 P HA 0.372 nan 4.420 nan 0.000 0.274 103 P C -1.090 176.197 177.300 -0.021 0.000 1.256 103 P CA -0.145 62.550 63.100 -0.675 0.000 0.795 103 P CB 1.651 33.093 31.700 -0.431 0.000 1.038 104 R N -0.105 120.311 120.500 -0.139 0.000 3.029 104 R HA 0.439 4.780 4.340 0.001 0.000 0.239 104 R C -0.027 176.274 176.300 0.003 0.000 1.351 104 R CA -1.012 55.109 56.100 0.035 0.000 1.052 104 R CB 0.470 30.842 30.300 0.119 0.000 1.354 104 R HN 0.411 nan 8.270 nan 0.000 0.499 105 N N 1.115 119.818 118.700 0.005 0.000 2.458 105 N HA 0.094 4.835 4.740 0.001 0.000 0.270 105 N C -0.611 174.911 175.510 0.020 0.000 1.102 105 N CA 0.003 53.056 53.050 0.004 0.000 0.967 105 N CB 1.426 39.905 38.487 -0.013 0.000 1.078 105 N HN 0.516 nan 8.380 nan 0.000 0.471 106 S N 1.332 117.046 115.700 0.023 0.000 2.608 106 S HA 0.538 5.009 4.470 0.001 0.000 0.291 106 S C 0.334 174.949 174.600 0.026 0.000 1.146 106 S CA -0.918 57.302 58.200 0.032 0.000 1.043 106 S CB 1.016 64.239 63.200 0.038 0.000 1.037 106 S HN 0.389 nan 8.310 nan 0.000 0.520 107 I N 2.755 123.342 120.570 0.028 0.000 2.452 107 I HA 0.135 4.306 4.170 0.001 0.000 0.287 107 I C 0.071 176.201 176.117 0.022 0.000 1.079 107 I CA -0.289 61.024 61.300 0.022 0.000 1.387 107 I CB 0.262 38.275 38.000 0.021 0.000 1.404 107 I HN 0.622 nan 8.210 nan 0.000 0.522 108 D N 4.720 125.131 120.400 0.018 0.000 2.344 108 D HA 0.306 4.947 4.640 0.001 0.000 0.244 108 D C 0.335 176.646 176.300 0.018 0.000 1.134 108 D CA 0.098 54.108 54.000 0.018 0.000 0.930 108 D CB 1.467 42.276 40.800 0.014 0.000 1.175 108 D HN 0.579 nan 8.370 nan 0.000 0.437 109 T N -2.797 111.769 114.554 0.020 0.000 2.887 109 T HA 0.706 5.057 4.350 0.001 0.000 0.292 109 T C -0.684 174.031 174.700 0.025 0.000 1.087 109 T CA -1.008 61.106 62.100 0.023 0.000 1.009 109 T CB 2.633 71.515 68.868 0.024 0.000 1.203 109 T HN 0.531 nan 8.240 nan 0.000 0.518 110 K N 0.254 120.674 120.400 0.034 0.000 2.532 110 K HA 0.591 4.911 4.320 0.001 0.000 0.265 110 K C -1.345 175.291 176.600 0.061 0.000 0.948 110 K CA -0.893 55.419 56.287 0.043 0.000 0.842 110 K CB 2.568 35.098 32.500 0.050 0.000 1.392 110 K HN 0.781 nan 8.250 nan 0.000 0.436 111 E N 1.556 121.793 120.200 0.062 0.000 2.179 111 E HA 0.214 4.565 4.350 0.001 0.000 0.275 111 E C -1.779 174.894 176.600 0.121 0.000 0.945 111 E CA -0.840 55.607 56.400 0.078 0.000 0.792 111 E CB 1.127 30.853 29.700 0.042 0.000 1.125 111 E HN 0.551 nan 8.360 nan 0.000 0.397 112 Y N 3.682 123.989 120.300 0.013 0.000 2.364 112 Y HA 0.409 4.960 4.550 0.001 0.000 0.340 112 Y C -0.999 174.922 175.900 0.035 0.000 0.975 112 Y CA -0.552 57.561 58.100 0.022 0.000 1.089 112 Y CB 1.294 39.762 38.460 0.014 0.000 1.192 112 Y HN 0.525 nan 8.280 nan 0.000 0.454 113 N N 3.262 121.781 118.700 -0.301 0.000 2.258 113 N HA 0.437 5.178 4.740 0.001 0.000 0.299 113 N C -1.784 173.583 175.510 -0.237 0.000 1.047 113 N CA -0.748 52.213 53.050 -0.149 0.000 0.814 113 N CB 1.970 40.389 38.487 -0.114 0.000 1.413 113 N HN 0.447 nan 8.380 nan 0.000 0.478 114 S N 1.135 116.825 115.700 -0.018 0.000 2.614 114 S HA 0.479 4.950 4.470 0.001 0.000 0.288 114 S C -1.289 173.289 174.600 -0.037 0.000 1.137 114 S CA -0.397 57.819 58.200 0.027 0.000 0.992 114 S CB 1.188 64.575 63.200 0.310 0.000 1.026 114 S HN 0.404 nan 8.310 nan 0.000 0.486 115 T N 4.922 119.398 114.554 -0.130 0.000 2.848 115 T HA 0.574 4.925 4.350 0.001 0.000 0.285 115 T C -1.336 173.307 174.700 -0.095 0.000 0.995 115 T CA -0.440 61.605 62.100 -0.091 0.000 0.970 115 T CB 1.245 70.057 68.868 -0.092 0.000 0.976 115 T HN 0.568 nan 8.240 nan 0.000 0.441 116 L N 4.224 125.425 121.223 -0.036 0.000 2.349 116 L HA 0.788 5.129 4.340 0.001 0.000 0.278 116 L C -0.232 176.653 176.870 0.025 0.000 0.996 116 L CA -0.052 54.791 54.840 0.005 0.000 0.825 116 L CB 1.504 43.594 42.059 0.052 0.000 1.243 116 L HN 0.806 nan 8.230 nan 0.000 0.412 117 T N 1.796 116.362 114.554 0.019 0.000 2.893 117 T HA 0.768 5.119 4.350 0.001 0.000 0.293 117 T C -0.993 173.724 174.700 0.028 0.000 1.027 117 T CA -0.511 61.559 62.100 -0.050 0.000 0.988 117 T CB 1.407 70.212 68.868 -0.105 0.000 1.043 117 T HN 0.596 nan 8.240 nan 0.000 0.461 118 Y N -0.284 119.935 120.300 -0.134 0.000 2.534 118 Y HA 0.904 5.455 4.550 0.001 0.000 0.345 118 Y C -0.317 175.378 175.900 -0.342 0.000 1.031 118 Y CA -1.222 56.769 58.100 -0.182 0.000 1.022 118 Y CB 1.387 39.763 38.460 -0.139 0.000 1.292 118 Y HN 1.116 nan 8.280 nan 0.000 0.459 119 G N 1.276 109.884 108.800 -0.320 0.000 2.660 119 G HA2 0.668 4.628 3.960 0.001 0.000 0.290 119 G HA3 0.668 4.628 3.960 0.001 0.000 0.290 119 G C -2.310 172.286 174.900 -0.507 0.000 1.432 119 G CA -1.050 43.689 45.100 -0.602 0.000 0.807 119 G HN 0.472 nan 8.290 nan 0.000 0.485 120 F N 0.243 120.214 119.950 0.036 0.000 2.611 120 F HA 0.719 5.246 4.527 0.001 0.000 0.324 120 F C 0.114 175.922 175.800 0.014 0.000 1.061 120 F CA -1.480 56.540 58.000 0.033 0.000 0.954 120 F CB 2.417 41.441 39.000 0.040 0.000 1.301 120 F HN 0.562 nan 8.300 nan 0.000 0.482 121 N N -0.384 118.440 118.700 0.207 0.000 2.431 121 N HA 0.490 5.231 4.740 0.001 0.000 0.275 121 N C -1.242 174.318 175.510 0.083 0.000 1.091 121 N CA -0.582 52.533 53.050 0.108 0.000 0.922 121 N CB 1.772 40.296 38.487 0.061 0.000 1.666 121 N HN 0.855 nan 8.380 nan 0.000 0.484 122 G N 0.266 109.102 108.800 0.061 0.000 2.491 122 G HA2 0.582 4.543 3.960 0.001 0.000 0.327 122 G HA3 0.582 4.543 3.960 0.001 0.000 0.327 122 G C -0.956 173.962 174.900 0.029 0.000 1.189 122 G CA -0.506 44.618 45.100 0.041 0.000 0.956 122 G HN 0.773 nan 8.290 nan 0.000 0.491 123 N N -1.561 117.152 118.700 0.021 0.000 2.647 123 N HA 0.454 5.195 4.740 0.001 0.000 0.259 123 N C -1.626 173.891 175.510 0.012 0.000 1.098 123 N CA -0.391 52.669 53.050 0.016 0.000 0.984 123 N CB 2.219 40.716 38.487 0.016 0.000 1.683 123 N HN 0.370 nan 8.380 nan 0.000 0.501 124 V N 1.721 121.640 119.914 0.009 0.000 2.623 124 V HA 0.667 4.788 4.120 0.001 0.000 0.304 124 V C -0.045 176.052 176.094 0.006 0.000 1.054 124 V CA -0.589 61.715 62.300 0.007 0.000 0.882 124 V CB 1.411 33.237 31.823 0.006 0.000 1.002 124 V HN 0.865 nan 8.190 nan 0.000 0.424 125 T N 0.975 115.532 114.554 0.005 0.000 2.905 125 T HA 1.008 5.359 4.350 0.001 0.000 0.283 125 T C -0.005 174.697 174.700 0.004 0.000 1.031 125 T CA -0.414 61.689 62.100 0.004 0.000 1.002 125 T CB 2.330 71.201 68.868 0.004 0.000 1.200 125 T HN 1.370 nan 8.240 nan 0.000 0.560 126 G N 0.052 108.854 108.800 0.003 0.000 2.451 126 G HA2 0.542 4.503 3.960 0.001 0.000 0.292 126 G HA3 0.542 4.503 3.960 0.001 0.000 0.292 126 G C -2.399 172.502 174.900 0.002 0.000 1.427 126 G CA -0.663 44.438 45.100 0.003 0.000 0.792 126 G HN 1.047 nan 8.290 nan 0.000 0.498 127 D N -1.751 118.650 120.400 0.002 0.000 2.523 127 D HA 0.465 5.106 4.640 0.001 0.000 0.236 127 D C 0.100 176.401 176.300 0.002 0.000 1.094 127 D CA -0.660 53.342 54.000 0.002 0.000 0.942 127 D CB 1.429 42.230 40.800 0.002 0.000 1.447 127 D HN 0.366 nan 8.370 nan 0.000 0.479 128 D N -0.999 119.402 120.400 0.001 0.000 2.370 128 D HA -0.073 4.567 4.640 0.001 0.000 0.256 128 D C 0.947 177.248 176.300 0.001 0.000 1.197 128 D CA 0.347 54.348 54.000 0.001 0.000 0.922 128 D CB -0.799 40.002 40.800 0.001 0.000 0.911 128 D HN 0.457 nan 8.370 nan 0.000 0.517 129 T N -5.823 108.732 114.554 0.001 0.000 2.975 129 T HA 0.442 4.793 4.350 0.001 0.000 0.257 129 T C 1.582 176.282 174.700 0.001 0.000 1.003 129 T CA 0.307 62.408 62.100 0.001 0.000 0.932 129 T CB 0.557 69.426 68.868 0.001 0.000 1.087 129 T HN 0.331 nan 8.240 nan 0.000 0.512 130 G N 1.570 110.371 108.800 0.001 0.000 2.211 130 G HA2 -0.192 3.769 3.960 0.001 0.000 0.201 130 G HA3 -0.192 3.769 3.960 0.001 0.000 0.201 130 G C -0.061 174.840 174.900 0.001 0.000 0.997 130 G CA -0.031 45.070 45.100 0.001 0.000 0.652 130 G HN 0.804 nan 8.290 nan 0.000 0.500 131 K N 1.010 121.411 120.400 0.001 0.000 2.401 131 K HA 0.479 4.800 4.320 0.001 0.000 0.278 131 K C -0.126 176.475 176.600 0.002 0.000 1.018 131 K CA -0.111 56.177 56.287 0.002 0.000 0.981 131 K CB 0.185 32.686 32.500 0.002 0.000 0.933 131 K HN 0.076 nan 8.250 nan 0.000 0.477 132 I N 2.893 123.465 120.570 0.002 0.000 2.545 132 I HA 0.445 4.616 4.170 0.001 0.000 0.292 132 I C 0.554 176.672 176.117 0.002 0.000 1.040 132 I CA -0.480 60.821 61.300 0.002 0.000 1.068 132 I CB 1.214 39.215 38.000 0.002 0.000 1.251 132 I HN 0.924 nan 8.210 nan 0.000 0.424 133 G N 2.689 111.491 108.800 0.003 0.000 3.086 133 G HA2 0.880 4.841 3.960 0.001 0.000 0.282 133 G HA3 0.880 4.841 3.960 0.001 0.000 0.282 133 G C -1.024 173.879 174.900 0.004 0.000 1.343 133 G CA -0.748 44.354 45.100 0.003 0.000 0.895 133 G HN 0.920 nan 8.290 nan 0.000 0.557 134 G N -1.540 107.263 108.800 0.005 0.000 2.596 134 G HA2 0.593 4.554 3.960 0.001 0.000 0.296 134 G HA3 0.593 4.554 3.960 0.001 0.000 0.296 134 G C -2.366 172.539 174.900 0.008 0.000 1.513 134 G CA -0.451 44.653 45.100 0.007 0.000 0.851 134 G HN 1.088 nan 8.290 nan 0.000 0.548 135 L N 0.908 122.138 121.223 0.011 0.000 2.381 135 L HA 0.894 5.235 4.340 0.001 0.000 0.268 135 L C -0.923 175.959 176.870 0.020 0.000 0.997 135 L CA -0.991 53.858 54.840 0.015 0.000 0.818 135 L CB 1.853 43.922 42.059 0.016 0.000 1.310 135 L HN 0.520 nan 8.230 nan 0.000 0.416 136 I N 3.890 124.474 120.570 0.022 0.000 2.534 136 I HA 0.664 4.835 4.170 0.001 0.000 0.286 136 I C -0.157 175.985 176.117 0.041 0.000 1.094 136 I CA -0.413 60.905 61.300 0.030 0.000 1.055 136 I CB 1.927 39.937 38.000 0.015 0.000 1.225 136 I HN 0.734 nan 8.210 nan 0.000 0.435 137 G N 3.961 112.800 108.800 0.066 0.000 2.642 137 G HA2 0.889 4.850 3.960 0.001 0.000 0.293 137 G HA3 0.889 4.850 3.960 0.001 0.000 0.293 137 G C -1.791 173.193 174.900 0.139 0.000 1.341 137 G CA -0.610 44.537 45.100 0.079 0.000 0.916 137 G HN 0.737 nan 8.290 nan 0.000 0.474 138 A N 0.238 123.146 122.820 0.146 0.000 2.515 138 A HA 0.927 5.248 4.320 0.001 0.000 0.296 138 A C -0.720 176.941 177.584 0.129 0.000 1.094 138 A CA -0.740 51.431 52.037 0.225 0.000 0.718 138 A CB 2.018 21.204 19.000 0.310 0.000 1.307 138 A HN 1.498 nan 8.150 nan 0.000 0.408 139 N N -1.419 117.344 118.700 0.106 0.000 2.591 139 N HA 0.658 5.399 4.740 0.001 0.000 0.263 139 N C -1.658 173.890 175.510 0.063 0.000 1.308 139 N CA -0.642 52.444 53.050 0.060 0.000 0.837 139 N CB 1.836 40.338 38.487 0.026 0.000 1.548 139 N HN 0.523 nan 8.380 nan 0.000 0.493 140 V N -0.290 119.655 119.914 0.052 0.000 2.888 140 V HA 0.871 4.992 4.120 0.001 0.000 0.309 140 V C -1.044 175.066 176.094 0.027 0.000 1.114 140 V CA -0.665 61.672 62.300 0.061 0.000 0.940 140 V CB 1.809 33.667 31.823 0.059 0.000 1.021 140 V HN 1.090 nan 8.190 nan 0.000 0.426 141 S N 3.669 119.379 115.700 0.017 0.000 2.546 141 S HA 0.806 5.277 4.470 0.001 0.000 0.272 141 S C -1.310 173.270 174.600 -0.033 0.000 1.140 141 S CA -0.680 57.513 58.200 -0.013 0.000 0.920 141 S CB 1.664 64.847 63.200 -0.028 0.000 1.083 141 S HN 0.553 nan 8.310 nan 0.000 0.476 142 I N 2.202 122.738 120.570 -0.058 0.000 2.406 142 I HA 0.694 4.865 4.170 0.001 0.000 0.290 142 I C 0.459 176.456 176.117 -0.199 0.000 0.999 142 I CA -0.667 60.558 61.300 -0.125 0.000 1.124 142 I CB 2.057 39.998 38.000 -0.099 0.000 1.289 142 I HN 0.945 nan 8.210 nan 0.000 0.441 143 G N 4.506 113.126 108.800 -0.300 0.000 2.563 143 G HA2 0.640 4.601 3.960 0.001 0.000 0.302 143 G HA3 0.640 4.601 3.960 0.001 0.000 0.302 143 G C -1.373 173.237 174.900 -0.483 0.000 1.301 143 G CA -0.308 44.618 45.100 -0.290 0.000 0.965 143 G HN 0.548 nan 8.290 nan 0.000 0.480 144 H N 0.118 119.121 119.070 -0.112 0.000 2.667 144 H HA 0.550 5.107 4.556 0.001 0.000 0.353 144 H C -0.804 174.376 175.328 -0.247 0.000 1.072 144 H CA -0.304 55.605 56.048 -0.231 0.000 1.214 144 H CB 2.421 32.068 29.762 -0.192 0.000 1.600 144 H HN 0.415 nan 8.280 nan 0.000 0.527 145 T N 3.462 117.887 114.554 -0.215 0.000 2.848 145 T HA 0.310 4.661 4.350 0.001 0.000 0.285 145 T C -0.490 174.083 174.700 -0.211 0.000 0.995 145 T CA -0.642 61.358 62.100 -0.168 0.000 0.970 145 T CB 1.625 70.420 68.868 -0.122 0.000 0.976 145 T HN 0.213 nan 8.240 nan 0.000 0.441 146 L N 3.720 124.873 121.223 -0.116 0.000 2.313 146 L HA 0.620 4.961 4.340 0.001 0.000 0.283 146 L C -0.811 176.038 176.870 -0.034 0.000 1.013 146 L CA -0.250 54.554 54.840 -0.061 0.000 0.816 146 L CB 0.819 42.867 42.059 -0.018 0.000 1.236 146 L HN 0.475 nan 8.230 nan 0.000 0.419 147 K N 5.316 125.708 120.400 -0.014 0.000 2.376 147 K HA 0.765 5.086 4.320 0.001 0.000 0.257 147 K C -1.511 175.091 176.600 0.003 0.000 0.939 147 K CA -0.431 55.850 56.287 -0.011 0.000 0.809 147 K CB 1.928 34.422 32.500 -0.011 0.000 1.121 147 K HN 0.588 nan 8.250 nan 0.000 0.425 148 Y N 0.125 120.423 120.300 -0.004 0.000 2.513 148 Y HA 0.509 5.060 4.550 0.001 0.000 0.340 148 Y C -0.991 174.906 175.900 -0.006 0.000 1.055 148 Y CA -1.275 56.825 58.100 0.001 0.000 1.020 148 Y CB 1.193 39.654 38.460 0.002 0.000 1.301 148 Y HN 0.345 nan 8.280 nan 0.000 0.453 149 V N 3.664 123.577 119.914 -0.002 0.000 2.439 149 V HA 0.470 4.591 4.120 0.001 0.000 0.282 149 V C -0.459 175.630 176.094 -0.008 0.000 1.039 149 V CA -0.698 61.599 62.300 -0.004 0.000 0.913 149 V CB 1.382 33.208 31.823 0.005 0.000 0.983 149 V HN 0.915 nan 8.190 nan 0.000 0.460 150 Q N 5.893 125.682 119.800 -0.018 0.000 2.320 150 Q HA 0.436 4.777 4.340 0.001 0.000 0.268 150 Q C -2.573 173.407 176.000 -0.034 0.000 1.023 150 Q CA -1.650 54.133 55.803 -0.032 0.000 0.744 150 Q CB 2.371 31.078 28.738 -0.052 0.000 1.246 150 Q HN 0.568 nan 8.270 nan 0.000 0.462 151 P HA 0.096 nan 4.420 nan 0.000 0.274 151 P C -0.345 176.926 177.300 -0.048 0.000 1.237 151 P CA -0.258 62.844 63.100 0.003 0.000 0.793 151 P CB 1.237 32.962 31.700 0.042 0.000 0.977 152 D N -0.041 120.358 120.400 -0.002 0.000 2.144 152 D HA -0.012 4.628 4.640 0.001 0.000 0.199 152 D C 0.224 176.357 176.300 -0.279 0.000 0.984 152 D CA 1.510 55.446 54.000 -0.107 0.000 0.834 152 D CB -0.198 40.690 40.800 0.146 0.000 0.955 152 D HN 0.337 nan 8.370 nan 0.000 0.465 153 F N -0.438 119.477 119.950 -0.057 0.000 2.588 153 F HA 0.390 4.918 4.527 0.002 0.000 0.314 153 F C 0.188 175.984 175.800 -0.007 0.000 1.069 153 F CA -1.063 56.934 58.000 -0.006 0.000 0.931 153 F CB 1.968 41.019 39.000 0.086 0.000 1.260 153 F HN -0.579 nan 8.300 nan 0.000 0.465 154 K N 1.020 121.525 120.400 0.176 0.000 2.221 154 K HA 0.532 4.853 4.320 0.001 0.000 0.258 154 K C -1.065 175.609 176.600 0.123 0.000 0.944 154 K CA -0.789 55.563 56.287 0.109 0.000 0.823 154 K CB 1.933 34.465 32.500 0.053 0.000 1.113 154 K HN 0.478 nan 8.250 nan 0.000 0.431 155 T N 3.630 118.247 114.554 0.105 0.000 2.753 155 T HA 0.420 4.771 4.350 0.001 0.000 0.297 155 T C -0.055 174.701 174.700 0.093 0.000 0.981 155 T CA -0.442 61.724 62.100 0.111 0.000 0.956 155 T CB 0.034 68.993 68.868 0.151 0.000 0.936 155 T HN 0.324 nan 8.240 nan 0.000 0.463 156 I N 3.647 124.264 120.570 0.078 0.000 2.433 156 I HA 0.390 4.561 4.170 0.001 0.000 0.292 156 I C -0.543 175.554 176.117 -0.033 0.000 1.001 156 I CA -1.223 60.092 61.300 0.024 0.000 1.119 156 I CB 1.981 39.978 38.000 -0.004 0.000 1.289 156 I HN 0.360 nan 8.210 nan 0.000 0.438 157 L N 6.886 128.034 121.223 -0.126 0.000 2.278 157 L HA 0.327 4.668 4.340 0.001 0.000 0.287 157 L C 0.254 176.879 176.870 -0.410 0.000 1.072 157 L CA 0.242 54.816 54.840 -0.443 0.000 0.819 157 L CB 0.218 42.046 42.059 -0.385 0.000 1.176 157 L HN 0.476 nan 8.230 nan 0.000 0.435 158 E N 2.848 122.759 120.200 -0.481 0.000 2.390 158 E HA 0.106 4.456 4.350 0.001 0.000 0.261 158 E C -0.110 176.268 176.600 -0.371 0.000 1.076 158 E CA -0.349 55.851 56.400 -0.333 0.000 0.905 158 E CB 0.556 30.090 29.700 -0.277 0.000 0.984 158 E HN 0.655 nan 8.360 nan 0.000 0.427 159 S N 3.866 119.416 115.700 -0.251 0.000 2.670 159 S HA 0.043 4.514 4.470 0.001 0.000 0.308 159 S C -1.654 172.789 174.600 -0.261 0.000 1.232 159 S CA -0.740 57.325 58.200 -0.225 0.000 1.126 159 S CB -0.371 62.745 63.200 -0.139 0.000 0.897 159 S HN 0.344 nan 8.310 nan 0.000 0.508 160 P HA 0.441 nan 4.420 nan 0.000 0.281 160 P C -0.174 177.043 177.300 -0.138 0.000 1.264 160 P CA -0.496 62.414 63.100 -0.316 0.000 0.824 160 P CB 1.326 32.669 31.700 -0.595 0.000 1.092 161 T N -3.078 111.429 114.554 -0.078 0.000 2.693 161 T HA 0.320 4.671 4.350 0.001 0.000 0.278 161 T C 0.501 175.218 174.700 0.029 0.000 0.994 161 T CA -0.473 61.617 62.100 -0.017 0.000 1.033 161 T CB 0.614 69.470 68.868 -0.021 0.000 1.342 161 T HN 0.402 nan 8.240 nan 0.000 0.538 162 D N -0.622 119.800 120.400 0.037 0.000 2.328 162 D HA 0.145 4.785 4.640 0.001 0.000 0.226 162 D C 0.871 177.204 176.300 0.055 0.000 1.066 162 D CA -0.047 53.987 54.000 0.057 0.000 0.861 162 D CB 0.138 40.965 40.800 0.044 0.000 0.912 162 D HN 0.341 nan 8.370 nan 0.000 0.521 163 K N 0.022 120.446 120.400 0.040 0.000 2.511 163 K HA 0.138 4.458 4.320 0.001 0.000 0.209 163 K C 0.436 177.058 176.600 0.037 0.000 1.301 163 K CA 0.270 56.583 56.287 0.044 0.000 0.967 163 K CB 1.450 33.969 32.500 0.033 0.000 1.109 163 K HN 0.386 nan 8.250 nan 0.000 0.561 164 K N -0.078 120.327 120.400 0.009 0.000 2.498 164 K HA 0.596 4.917 4.320 0.001 0.000 0.254 164 K C -1.203 175.345 176.600 -0.087 0.000 0.933 164 K CA -0.830 55.447 56.287 -0.016 0.000 0.806 164 K CB 2.688 35.174 32.500 -0.023 0.000 1.301 164 K HN -0.188 nan 8.250 nan 0.000 0.432 165 V N 0.599 120.440 119.914 -0.122 0.000 3.087 165 V HA 0.895 5.016 4.120 0.001 0.000 0.306 165 V C -1.223 174.657 176.094 -0.355 0.000 1.187 165 V CA 0.120 62.225 62.300 -0.325 0.000 0.999 165 V CB 2.110 33.737 31.823 -0.325 0.000 1.049 165 V HN 1.138 nan 8.190 nan 0.000 0.431 166 G N 3.811 112.233 108.800 -0.631 0.000 2.646 166 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 166 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 166 G C -2.106 172.368 174.900 -0.711 0.000 1.445 166 G CA -0.549 44.286 45.100 -0.441 0.000 0.814 166 G HN 0.712 nan 8.290 nan 0.000 0.495 167 W N 0.390 121.508 121.300 -0.304 0.000 2.950 167 W HA 0.585 5.246 4.660 0.001 0.000 0.340 167 W C -0.467 175.923 176.519 -0.215 0.000 1.139 167 W CA -0.830 56.263 57.345 -0.420 0.000 1.188 167 W CB 2.750 31.575 29.460 -1.057 0.000 1.426 167 W HN 0.696 nan 8.180 nan 0.000 0.531 168 K N 0.209 120.648 120.400 0.065 0.000 2.482 168 K HA 0.656 4.977 4.320 0.001 0.000 0.251 168 K C -1.546 175.110 176.600 0.092 0.000 0.936 168 K CA -0.835 55.502 56.287 0.084 0.000 0.791 168 K CB 2.115 34.641 32.500 0.044 0.000 1.213 168 K HN 0.130 nan 8.250 nan 0.000 0.428 169 V N 5.118 125.091 119.914 0.098 0.000 2.293 169 V HA 0.305 4.426 4.120 0.001 0.000 0.275 169 V C -0.033 176.251 176.094 0.316 0.000 1.021 169 V CA -0.689 61.652 62.300 0.068 0.000 0.815 169 V CB 0.299 31.870 31.823 -0.421 0.000 1.025 169 V HN 0.804 nan 8.190 nan 0.000 0.448 170 I N 1.320 122.078 120.570 0.314 0.000 2.437 170 I HA 0.618 4.789 4.170 0.001 0.000 0.298 170 I C -0.213 176.048 176.117 0.241 0.000 0.984 170 I CA -0.708 60.781 61.300 0.316 0.000 1.214 170 I CB 1.343 39.434 38.000 0.151 0.000 1.365 170 I HN 0.451 nan 8.210 nan 0.000 0.469 171 F N 5.538 125.427 119.950 -0.101 0.000 2.578 171 F HA 0.120 4.648 4.527 0.001 0.000 0.381 171 F C 0.853 176.516 175.800 -0.229 0.000 1.069 171 F CA 0.447 58.075 58.000 -0.620 0.000 1.231 171 F CB 0.501 39.385 39.000 -0.193 0.000 1.086 171 F HN 0.776 nan 8.300 nan 0.000 0.564 172 N N 3.138 121.303 118.700 -0.892 0.000 2.531 172 N HA 0.143 4.884 4.740 0.001 0.000 0.223 172 N C -1.157 173.949 175.510 -0.672 0.000 1.023 172 N CA 0.860 53.604 53.050 -0.511 0.000 1.124 172 N CB 0.104 38.390 38.487 -0.336 0.000 1.427 172 N HN 0.778 nan 8.380 nan 0.000 0.558 173 N N -0.953 117.232 118.700 -0.859 0.000 2.823 173 N HA 0.333 5.074 4.740 0.001 0.000 0.251 173 N C -1.638 173.601 175.510 -0.452 0.000 1.392 173 N CA -0.697 52.029 53.050 -0.539 0.000 0.864 173 N CB 1.536 39.915 38.487 -0.181 0.000 1.481 173 N HN 0.252 nan 8.380 nan 0.000 0.508 174 M N 0.660 120.203 119.600 -0.094 0.000 2.465 174 M HA 0.477 4.958 4.480 0.001 0.000 0.284 174 M C -1.760 174.583 176.300 0.072 0.000 1.212 174 M CA -0.861 54.453 55.300 0.023 0.000 0.910 174 M CB 2.145 34.872 32.600 0.212 0.000 1.725 174 M HN 0.403 nan 8.290 nan 0.000 0.477 175 V N 3.743 123.696 119.914 0.064 0.000 2.530 175 V HA 0.270 4.391 4.120 0.001 0.000 0.282 175 V C -0.031 176.153 176.094 0.151 0.000 1.048 175 V CA -0.401 61.947 62.300 0.080 0.000 0.997 175 V CB 1.045 32.903 31.823 0.059 0.000 0.987 175 V HN 0.766 nan 8.190 nan 0.000 0.477 176 N N 4.267 123.105 118.700 0.230 0.000 2.564 176 N HA 0.218 4.959 4.740 0.001 0.000 0.248 176 N C -0.102 175.521 175.510 0.189 0.000 0.986 176 N CA -0.382 52.795 53.050 0.213 0.000 0.921 176 N CB 0.795 39.429 38.487 0.245 0.000 1.136 176 N HN 0.751 nan 8.380 nan 0.000 0.509 177 Q N 2.797 122.675 119.800 0.131 0.000 2.452 177 Q HA -0.286 4.055 4.340 0.001 0.000 0.318 177 Q C -0.469 175.685 176.000 0.256 0.000 1.386 177 Q CA 0.881 56.757 55.803 0.122 0.000 0.872 177 Q CB -1.800 26.951 28.738 0.022 0.000 1.151 177 Q HN 0.894 nan 8.270 nan 0.000 0.417 178 N N -3.660 115.180 118.700 0.232 0.000 2.909 178 N HA -0.216 4.525 4.740 0.001 0.000 0.242 178 N C -0.712 174.970 175.510 0.286 0.000 0.975 178 N CA 1.144 54.332 53.050 0.230 0.000 0.921 178 N CB -0.591 38.024 38.487 0.214 0.000 1.112 178 N HN 0.474 nan 8.380 nan 0.000 0.581 179 W N 0.373 121.677 121.300 0.007 0.000 2.736 179 W HA 0.692 5.353 4.660 0.001 0.000 0.355 179 W C 1.042 177.448 176.519 -0.188 0.000 1.102 179 W CA 1.007 58.334 57.345 -0.030 0.000 1.164 179 W CB 0.742 30.251 29.460 0.083 0.000 1.422 179 W HN 0.183 nan 8.180 nan 0.000 0.572 180 G N 1.010 109.670 108.800 -0.233 0.000 2.513 180 G HA2 -0.157 3.803 3.960 0.001 0.000 0.227 180 G HA3 -0.157 3.803 3.960 0.001 0.000 0.227 180 G C -2.292 172.392 174.900 -0.359 0.000 1.176 180 G CA -0.566 44.091 45.100 -0.739 0.000 0.967 180 G HN 0.511 nan 8.290 nan 0.000 0.587 181 P HA 0.561 nan 4.420 nan 0.000 0.274 181 P C -1.272 175.796 177.300 -0.386 0.000 1.246 181 P CA 0.046 62.981 63.100 -0.274 0.000 0.795 181 P CB 0.463 32.087 31.700 -0.127 0.000 1.006 182 Y N 0.050 120.359 120.300 0.014 0.000 2.487 182 Y HA 0.416 4.966 4.550 0.001 0.000 0.337 182 Y C 0.797 176.736 175.900 0.065 0.000 1.076 182 Y CA -0.253 57.858 58.100 0.018 0.000 1.115 182 Y CB 1.370 39.804 38.460 -0.043 0.000 1.235 182 Y HN 0.421 nan 8.280 nan 0.000 0.468 183 D N -1.220 119.345 120.400 0.276 0.000 2.758 183 D HA 0.339 4.980 4.640 0.001 0.000 0.279 183 D C 0.302 176.772 176.300 0.284 0.000 1.111 183 D CA -0.921 53.278 54.000 0.332 0.000 1.109 183 D CB 0.683 41.617 40.800 0.223 0.000 1.428 183 D HN 0.379 nan 8.370 nan 0.000 0.586 184 R N -0.642 120.057 120.500 0.331 0.000 2.293 184 R HA -0.016 4.325 4.340 0.001 0.000 0.219 184 R C -0.104 176.342 176.300 0.244 0.000 1.091 184 R CA 1.035 57.310 56.100 0.292 0.000 1.004 184 R CB -0.132 30.356 30.300 0.314 0.000 0.865 184 R HN 0.453 nan 8.270 nan 0.000 0.469 185 D N -0.474 120.060 120.400 0.223 0.000 2.433 185 D HA 0.070 4.711 4.640 0.001 0.000 0.211 185 D C -0.175 176.285 176.300 0.267 0.000 1.114 185 D CA 0.095 54.219 54.000 0.206 0.000 0.837 185 D CB 0.541 41.429 40.800 0.148 0.000 0.984 185 D HN -0.108 nan 8.370 nan 0.000 0.505 186 S N 1.094 116.965 115.700 0.285 0.000 2.563 186 S HA -0.005 4.466 4.470 0.001 0.000 0.294 186 S C -0.350 174.500 174.600 0.416 0.000 1.279 186 S CA 0.137 58.534 58.200 0.328 0.000 1.069 186 S CB 0.789 64.217 63.200 0.381 0.000 0.828 186 S HN 0.314 nan 8.310 nan 0.000 0.497 187 W N 4.610 126.001 121.300 0.152 0.000 3.211 187 W HA 0.300 4.960 4.660 0.001 0.000 0.335 187 W C -1.503 175.097 176.519 0.135 0.000 1.113 187 W CA -0.584 56.838 57.345 0.128 0.000 1.235 187 W CB 1.307 30.825 29.460 0.097 0.000 1.365 187 W HN 0.566 nan 8.180 nan 0.000 0.476 188 N N 7.298 125.633 118.700 -0.609 0.000 2.314 188 N HA 0.288 5.028 4.740 0.001 0.000 0.294 188 N C -1.528 173.587 175.510 -0.658 0.000 1.029 188 N CA -1.635 51.202 53.050 -0.356 0.000 0.845 188 N CB 3.065 41.498 38.487 -0.090 0.000 1.321 188 N HN 0.114 nan 8.380 nan 0.000 0.481 189 P HA -0.123 nan 4.420 nan 0.000 0.217 189 P C 1.179 178.351 177.300 -0.214 0.000 1.148 189 P CA 1.019 64.059 63.100 -0.099 0.000 0.828 189 P CB 0.679 32.404 31.700 0.041 0.000 0.783 190 V N -1.851 117.894 119.914 -0.283 0.000 2.492 190 V HA -0.091 4.030 4.120 0.001 0.000 0.241 190 V C 2.066 177.752 176.094 -0.681 0.000 1.041 190 V CA 1.511 63.514 62.300 -0.495 0.000 1.057 190 V CB -1.187 30.247 31.823 -0.649 0.000 0.711 190 V HN -0.038 nan 8.190 nan 0.000 0.468 191 Y N 0.341 120.456 120.300 -0.308 0.000 2.467 191 Y HA 0.565 5.116 4.550 0.001 0.000 0.250 191 Y C 1.640 177.281 175.900 -0.431 0.000 1.155 191 Y CA 0.228 58.147 58.100 -0.302 0.000 1.249 191 Y CB -0.092 38.241 38.460 -0.211 0.000 1.146 191 Y HN 0.305 nan 8.280 nan 0.000 0.524 192 G N 1.317 109.695 108.800 -0.702 0.000 2.550 192 G HA2 -0.357 3.603 3.960 0.001 0.000 0.277 192 G HA3 -0.357 3.603 3.960 0.001 0.000 0.277 192 G C -0.286 174.276 174.900 -0.562 0.000 1.190 192 G CA -0.035 44.276 45.100 -1.316 0.000 0.971 192 G HN 0.345 nan 8.290 nan 0.000 0.559 193 N N 1.642 120.279 118.700 -0.106 0.000 2.420 193 N HA 0.324 5.064 4.740 0.001 0.000 0.249 193 N C 0.995 176.525 175.510 0.035 0.000 1.033 193 N CA 0.119 53.231 53.050 0.102 0.000 0.944 193 N CB 0.956 39.645 38.487 0.337 0.000 1.113 193 N HN 0.602 nan 8.380 nan 0.000 0.502 194 Q N 3.614 123.250 119.800 -0.274 0.000 2.280 194 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 194 Q C 1.675 177.279 176.000 -0.660 0.000 0.903 194 Q CA -0.274 55.260 55.803 -0.448 0.000 0.948 194 Q CB 0.604 28.930 28.738 -0.687 0.000 1.058 194 Q HN 0.629 nan 8.270 nan 0.000 0.493 195 L N -0.135 120.733 121.223 -0.591 0.000 2.011 195 L HA -0.243 4.098 4.340 0.001 0.000 0.225 195 L C 0.623 176.928 176.870 -0.942 0.000 1.084 195 L CA 1.766 56.113 54.840 -0.822 0.000 0.791 195 L CB 0.021 41.417 42.059 -1.105 0.000 0.898 195 L HN 0.333 nan 8.230 nan 0.000 0.440 196 F N -1.486 118.029 119.950 -0.726 0.000 2.791 196 F HA 0.291 4.819 4.527 0.002 0.000 0.308 196 F C 0.662 176.393 175.800 -0.116 0.000 1.138 196 F CA -0.376 57.354 58.000 -0.451 0.000 1.294 196 F CB -0.136 38.506 39.000 -0.597 0.000 0.975 196 F HN -0.003 nan 8.300 nan 0.000 0.512 197 M N 1.279 120.888 119.600 0.016 0.000 2.162 197 M HA 0.141 4.622 4.480 0.001 0.000 0.356 197 M C 1.411 177.657 176.300 -0.091 0.000 1.303 197 M CA 0.036 55.332 55.300 -0.007 0.000 1.116 197 M CB 0.959 33.530 32.600 -0.049 0.000 1.632 197 M HN 0.108 nan 8.290 nan 0.000 0.469 198 K N 2.645 122.971 120.400 -0.123 0.000 2.007 198 K HA 0.011 4.332 4.320 0.001 0.000 0.206 198 K C 0.419 176.937 176.600 -0.138 0.000 1.047 198 K CA 1.609 57.831 56.287 -0.109 0.000 0.937 198 K CB 0.163 32.600 32.500 -0.105 0.000 0.718 198 K HN 0.853 nan 8.250 nan 0.000 0.438 199 T N -2.565 111.898 114.554 -0.151 0.000 2.907 199 T HA 0.429 4.779 4.350 0.001 0.000 0.292 199 T C 0.660 175.378 174.700 0.029 0.000 1.043 199 T CA -0.895 61.162 62.100 -0.071 0.000 1.003 199 T CB 2.291 71.169 68.868 0.017 0.000 1.084 199 T HN 0.060 nan 8.240 nan 0.000 0.483 200 R N 0.659 121.181 120.500 0.037 0.000 2.127 200 R HA 0.171 4.512 4.340 0.001 0.000 0.217 200 R C 0.597 177.140 176.300 0.406 0.000 1.074 200 R CA 0.887 57.077 56.100 0.151 0.000 0.991 200 R CB -0.039 30.169 30.300 -0.153 0.000 0.895 200 R HN 0.610 nan 8.270 nan 0.000 0.450 201 N N -0.851 118.061 118.700 0.354 0.000 2.194 201 N HA 0.098 4.839 4.740 0.001 0.000 0.231 201 N C -0.305 175.468 175.510 0.439 0.000 1.247 201 N CA -0.067 53.203 53.050 0.367 0.000 0.884 201 N CB 1.507 40.123 38.487 0.214 0.000 1.146 201 N HN 0.077 nan 8.380 nan 0.000 0.516 202 G N 0.649 109.743 108.800 0.491 0.000 2.287 202 G HA2 0.084 4.045 3.960 0.001 0.000 0.235 202 G HA3 0.084 4.045 3.960 0.001 0.000 0.235 202 G C 0.613 175.730 174.900 0.362 0.000 1.258 202 G CA -0.027 45.294 45.100 0.368 0.000 0.884 202 G HN 0.264 nan 8.290 nan 0.000 0.518 203 S N 1.258 117.021 115.700 0.104 0.000 2.704 203 S HA 0.427 4.898 4.470 0.001 0.000 0.241 203 S C 0.442 175.016 174.600 -0.044 0.000 1.264 203 S CA -0.619 57.526 58.200 -0.093 0.000 1.236 203 S CB -0.336 62.790 63.200 -0.123 0.000 0.928 203 S HN 0.531 nan 8.310 nan 0.000 0.492 204 M N -0.685 118.967 119.600 0.086 0.000 2.861 204 M HA 0.590 5.071 4.480 0.001 0.000 0.294 204 M C -0.226 176.138 176.300 0.106 0.000 1.185 204 M CA -1.192 54.139 55.300 0.051 0.000 0.809 204 M CB 0.207 32.821 32.600 0.024 0.000 1.722 204 M HN -0.037 nan 8.290 nan 0.000 0.496 205 K N 0.223 120.646 120.400 0.037 0.000 2.436 205 K HA 0.355 4.675 4.320 0.001 0.000 0.275 205 K C 0.902 177.497 176.600 -0.009 0.000 0.999 205 K CA 0.540 56.853 56.287 0.044 0.000 0.980 205 K CB 0.672 33.178 32.500 0.011 0.000 0.919 205 K HN 0.773 nan 8.250 nan 0.000 0.484 206 A N 3.934 126.785 122.820 0.053 0.000 1.940 206 A HA -0.178 4.143 4.320 0.001 0.000 0.219 206 A C 2.001 179.361 177.584 -0.374 0.000 1.176 206 A CA 2.033 53.931 52.037 -0.233 0.000 0.631 206 A CB -0.761 18.292 19.000 0.090 0.000 0.814 206 A HN 0.857 nan 8.150 nan 0.000 0.446 207 A N -0.849 121.921 122.820 -0.084 0.000 2.172 207 A HA -0.045 4.276 4.320 0.001 0.000 0.216 207 A C 1.147 178.763 177.584 0.053 0.000 1.154 207 A CA 1.527 53.613 52.037 0.082 0.000 0.701 207 A CB -0.251 18.806 19.000 0.095 0.000 0.789 207 A HN 0.412 nan 8.150 nan 0.000 0.465 208 D N -1.345 118.992 120.400 -0.104 0.000 2.395 208 D HA 0.053 4.694 4.640 0.001 0.000 0.213 208 D C 0.503 176.681 176.300 -0.203 0.000 1.110 208 D CA 0.092 54.044 54.000 -0.080 0.000 0.835 208 D CB 0.036 40.806 40.800 -0.050 0.000 0.965 208 D HN 0.351 nan 8.370 nan 0.000 0.505 209 N N -0.037 118.369 118.700 -0.490 0.000 2.273 209 N HA 0.066 4.807 4.740 0.001 0.000 0.231 209 N C -0.968 174.195 175.510 -0.579 0.000 1.134 209 N CA -0.146 52.523 53.050 -0.635 0.000 0.856 209 N CB -0.002 37.784 38.487 -1.169 0.000 1.068 209 N HN -0.160 nan 8.380 nan 0.000 0.510 210 F N 0.295 120.180 119.950 -0.108 0.000 2.397 210 F HA 0.373 4.901 4.527 0.001 0.000 0.331 210 F C 0.521 176.341 175.800 0.035 0.000 1.090 210 F CA -1.208 56.788 58.000 -0.007 0.000 1.065 210 F CB 0.627 39.622 39.000 -0.009 0.000 1.184 210 F HN -0.124 nan 8.300 nan 0.000 0.499 211 L N 2.834 124.232 121.223 0.291 0.000 2.543 211 L HA 0.011 4.352 4.340 0.001 0.000 0.285 211 L C 0.314 177.291 176.870 0.178 0.000 1.236 211 L CA 0.155 55.109 54.840 0.191 0.000 0.871 211 L CB -0.093 42.092 42.059 0.211 0.000 1.121 211 L HN 0.523 nan 8.230 nan 0.000 0.501 212 D N 6.594 127.047 120.400 0.090 0.000 2.450 212 D HA 0.034 4.674 4.640 0.001 0.000 0.247 212 D C -1.663 174.624 176.300 -0.022 0.000 1.162 212 D CA -1.496 52.537 54.000 0.055 0.000 0.879 212 D CB 1.285 42.104 40.800 0.031 0.000 1.163 212 D HN 0.432 nan 8.370 nan 0.000 0.472 213 P HA -0.150 nan 4.420 nan 0.000 0.219 213 P C 0.641 177.846 177.300 -0.157 0.000 1.146 213 P CA 0.730 63.655 63.100 -0.291 0.000 0.808 213 P CB 0.395 31.956 31.700 -0.233 0.000 0.779 214 N N 0.259 118.920 118.700 -0.064 0.000 2.453 214 N HA -0.067 4.674 4.740 0.001 0.000 0.183 214 N C 1.320 176.821 175.510 -0.016 0.000 1.041 214 N CA 0.876 53.907 53.050 -0.031 0.000 0.900 214 N CB -0.276 38.205 38.487 -0.010 0.000 0.961 214 N HN 0.363 nan 8.380 nan 0.000 0.443 215 K N -0.255 120.136 120.400 -0.016 0.000 2.374 215 K HA 0.305 4.626 4.320 0.001 0.000 0.196 215 K C 0.201 176.818 176.600 0.028 0.000 1.023 215 K CA -0.161 56.135 56.287 0.014 0.000 1.103 215 K CB 0.889 33.405 32.500 0.027 0.000 0.848 215 K HN 0.029 nan 8.250 nan 0.000 0.528 216 A N 0.787 123.601 122.820 -0.011 0.000 2.387 216 A HA 0.385 4.706 4.320 0.001 0.000 0.298 216 A C -0.391 177.225 177.584 0.054 0.000 1.165 216 A CA -0.589 51.465 52.037 0.029 0.000 0.814 216 A CB 1.264 20.218 19.000 -0.076 0.000 1.357 216 A HN 0.040 nan 8.150 nan 0.000 0.443 217 S N 0.273 116.074 115.700 0.169 0.000 2.575 217 S HA 0.084 4.555 4.470 0.001 0.000 0.295 217 S C 1.561 176.253 174.600 0.153 0.000 1.267 217 S CA 0.299 58.638 58.200 0.230 0.000 1.074 217 S CB -0.051 63.437 63.200 0.481 0.000 0.829 217 S HN 1.640 nan 8.310 nan 0.000 0.497 218 S N 5.316 121.073 115.700 0.095 0.000 2.419 218 S HA -0.144 4.326 4.470 0.001 0.000 0.235 218 S C 1.588 176.224 174.600 0.060 0.000 1.019 218 S CA 1.041 59.268 58.200 0.045 0.000 0.982 218 S CB -0.476 62.736 63.200 0.020 0.000 0.789 218 S HN 0.659 nan 8.310 nan 0.000 0.490 219 L N 1.119 122.392 121.223 0.083 0.000 2.201 219 L HA 0.130 4.471 4.340 0.001 0.000 0.212 219 L C 2.405 179.444 176.870 0.281 0.000 1.105 219 L CA 1.128 55.985 54.840 0.029 0.000 0.775 219 L CB -0.809 41.066 42.059 -0.307 0.000 0.913 219 L HN 0.334 nan 8.230 nan 0.000 0.440 220 L N -1.415 120.020 121.223 0.353 0.000 2.083 220 L HA -0.211 4.130 4.340 0.001 0.000 0.209 220 L C 2.372 179.406 176.870 0.274 0.000 1.083 220 L CA 1.529 56.609 54.840 0.401 0.000 0.752 220 L CB -0.526 41.663 42.059 0.216 0.000 0.899 220 L HN 0.467 nan 8.230 nan 0.000 0.433 221 S N -2.694 113.082 115.700 0.125 0.000 2.783 221 S HA 0.027 4.498 4.470 0.001 0.000 0.205 221 S C 1.933 176.602 174.600 0.116 0.000 0.910 221 S CA 0.354 58.622 58.200 0.113 0.000 0.861 221 S CB -0.088 63.112 63.200 0.002 0.000 0.830 221 S HN 0.103 nan 8.310 nan 0.000 0.630 222 S N 1.300 117.038 115.700 0.062 0.000 2.399 222 S HA 0.401 4.872 4.470 0.001 0.000 0.231 222 S C 1.132 175.759 174.600 0.045 0.000 1.022 222 S CA 0.946 59.170 58.200 0.041 0.000 0.983 222 S CB -0.958 62.245 63.200 0.005 0.000 0.803 222 S HN 1.312 nan 8.310 nan 0.000 0.480 223 G N 0.300 109.131 108.800 0.053 0.000 2.479 223 G HA2 0.044 4.005 3.960 0.001 0.000 0.686 223 G HA3 0.044 4.005 3.960 0.001 0.000 0.686 223 G C -1.158 173.624 174.900 -0.197 0.000 1.295 223 G CA -0.702 44.394 45.100 -0.006 0.000 0.922 223 G HN 0.275 nan 8.290 nan 0.000 0.582 224 F N 0.913 120.483 119.950 -0.633 0.000 2.495 224 F HA 0.772 5.300 4.527 0.002 0.000 0.327 224 F C 0.170 175.706 175.800 -0.440 0.000 1.103 224 F CA -0.744 56.816 58.000 -0.733 0.000 0.949 224 F CB 2.360 40.499 39.000 -1.436 0.000 1.142 224 F HN 0.497 nan 8.300 nan 0.000 0.457 225 S N 7.431 122.309 115.700 -1.370 0.000 2.461 225 S HA 0.418 4.889 4.470 0.001 0.000 0.322 225 S C -2.620 171.052 174.600 -1.545 0.000 1.063 225 S CA -1.166 56.396 58.200 -1.063 0.000 1.120 225 S CB 0.879 63.732 63.200 -0.579 0.000 0.968 225 S HN 0.395 nan 8.310 nan 0.000 0.467 226 P HA 0.226 nan 4.420 nan 0.000 0.269 226 P C -0.485 176.181 177.300 -1.056 0.000 1.209 226 P CA -0.030 62.303 63.100 -1.279 0.000 0.776 226 P CB 0.416 31.609 31.700 -0.845 0.000 0.876 227 D N 2.076 121.699 120.400 -1.294 0.000 2.968 227 D HA 0.243 4.884 4.640 0.001 0.000 0.301 227 D C -1.418 174.539 176.300 -0.571 0.000 1.226 227 D CA -0.234 53.361 54.000 -0.676 0.000 0.746 227 D CB -0.474 40.081 40.800 -0.409 0.000 1.278 227 D HN 0.120 nan 8.370 nan 0.000 0.544 228 F N 0.590 120.303 119.950 -0.395 0.000 2.492 228 F HA 0.807 5.335 4.527 0.001 0.000 0.327 228 F C 0.741 176.359 175.800 -0.303 0.000 1.079 228 F CA -1.364 56.236 58.000 -0.666 0.000 0.967 228 F CB 1.932 39.985 39.000 -1.578 0.000 1.169 228 F HN 0.057 nan 8.300 nan 0.000 0.472 229 A N 1.221 124.106 122.820 0.109 0.000 2.365 229 A HA 0.828 5.149 4.320 0.001 0.000 0.318 229 A C -0.889 176.955 177.584 0.433 0.000 1.091 229 A CA -0.575 51.606 52.037 0.240 0.000 0.763 229 A CB 1.420 20.558 19.000 0.230 0.000 1.248 229 A HN 0.683 nan 8.150 nan 0.000 0.442 230 T N 1.247 116.016 114.554 0.360 0.000 2.881 230 T HA 0.502 4.853 4.350 0.001 0.000 0.290 230 T C -1.071 173.763 174.700 0.224 0.000 1.000 230 T CA -0.380 61.949 62.100 0.381 0.000 0.978 230 T CB 1.388 70.484 68.868 0.381 0.000 0.997 230 T HN 1.086 nan 8.240 nan 0.000 0.443 231 V N 5.478 125.503 119.914 0.185 0.000 2.459 231 V HA 0.698 4.819 4.120 0.001 0.000 0.295 231 V C -0.987 175.190 176.094 0.139 0.000 1.029 231 V CA -0.785 61.592 62.300 0.127 0.000 0.874 231 V CB 0.715 32.589 31.823 0.084 0.000 0.985 231 V HN 0.843 nan 8.190 nan 0.000 0.438 232 I N 6.260 126.930 120.570 0.167 0.000 2.433 232 I HA 0.493 4.664 4.170 0.001 0.000 0.292 232 I C 0.217 176.483 176.117 0.247 0.000 1.001 232 I CA -0.435 60.996 61.300 0.218 0.000 1.119 232 I CB 2.392 40.563 38.000 0.284 0.000 1.289 232 I HN 0.762 nan 8.210 nan 0.000 0.438 233 T N 3.139 117.765 114.554 0.120 0.000 2.925 233 T HA 0.774 5.125 4.350 0.001 0.000 0.285 233 T C -0.574 174.000 174.700 -0.209 0.000 1.021 233 T CA -0.771 61.330 62.100 0.001 0.000 1.042 233 T CB 2.174 71.041 68.868 -0.003 0.000 1.037 233 T HN 0.448 nan 8.240 nan 0.000 0.481 234 M N 2.691 122.024 119.600 -0.445 0.000 2.271 234 M HA 0.415 4.896 4.480 0.001 0.000 0.285 234 M C -1.542 174.495 176.300 -0.439 0.000 1.059 234 M CA -0.660 54.234 55.300 -0.677 0.000 0.940 234 M CB 1.956 33.517 32.600 -1.731 0.000 1.636 234 M HN 0.794 nan 8.290 nan 0.000 0.460 235 D N 2.908 123.123 120.400 -0.308 0.000 2.417 235 D HA 0.133 4.774 4.640 0.001 0.000 0.250 235 D C 0.592 176.773 176.300 -0.197 0.000 1.166 235 D CA 0.566 54.444 54.000 -0.203 0.000 0.881 235 D CB 0.980 41.693 40.800 -0.145 0.000 1.164 235 D HN 0.713 nan 8.370 nan 0.000 0.467 236 R N 2.747 123.164 120.500 -0.139 0.000 2.237 236 R HA -0.032 4.308 4.340 0.001 0.000 0.219 236 R C 1.164 177.423 176.300 -0.069 0.000 1.080 236 R CA 0.747 56.791 56.100 -0.093 0.000 0.995 236 R CB 0.171 30.440 30.300 -0.052 0.000 0.875 236 R HN 0.457 nan 8.270 nan 0.000 0.462 237 K N 0.349 120.707 120.400 -0.071 0.000 2.404 237 K HA 0.164 4.485 4.320 0.001 0.000 0.194 237 K C 0.428 176.998 176.600 -0.050 0.000 1.023 237 K CA 0.032 56.289 56.287 -0.049 0.000 1.094 237 K CB 0.663 33.138 32.500 -0.043 0.000 0.841 237 K HN 0.023 nan 8.250 nan 0.000 0.523 238 A N 1.667 124.443 122.820 -0.073 0.000 2.566 238 A HA -0.032 4.289 4.320 0.001 0.000 0.245 238 A C 1.525 179.090 177.584 -0.032 0.000 1.056 238 A CA 0.358 52.357 52.037 -0.064 0.000 0.757 238 A CB 0.380 19.318 19.000 -0.104 0.000 0.979 238 A HN 0.219 nan 8.150 nan 0.000 0.508 239 S N 1.669 117.358 115.700 -0.017 0.000 2.370 239 S HA -0.132 4.338 4.470 0.001 0.000 0.226 239 S C 1.146 175.754 174.600 0.012 0.000 1.033 239 S CA 1.724 59.923 58.200 -0.002 0.000 1.011 239 S CB -0.233 62.967 63.200 0.000 0.000 0.852 239 S HN 0.725 nan 8.310 nan 0.000 0.457 240 K N 1.403 121.814 120.400 0.018 0.000 2.264 240 K HA 0.194 4.515 4.320 0.001 0.000 0.277 240 K C -0.141 176.503 176.600 0.073 0.000 1.067 240 K CA -0.359 55.955 56.287 0.045 0.000 0.900 240 K CB 0.555 33.084 32.500 0.049 0.000 1.124 240 K HN 0.145 nan 8.250 nan 0.000 0.469 241 Q N 2.572 122.436 119.800 0.107 0.000 2.217 241 Q HA 0.082 4.423 4.340 0.001 0.000 0.226 241 Q C -0.779 175.440 176.000 0.366 0.000 0.875 241 Q CA 0.131 56.055 55.803 0.201 0.000 0.974 241 Q CB 0.848 29.683 28.738 0.162 0.000 1.079 241 Q HN 0.550 nan 8.270 nan 0.000 0.463 242 Q N -0.289 119.676 119.800 0.276 0.000 2.365 242 Q HA 0.539 4.880 4.340 0.001 0.000 0.269 242 Q C -0.904 175.250 176.000 0.256 0.000 1.061 242 Q CA -0.104 55.837 55.803 0.230 0.000 0.816 242 Q CB 2.359 31.165 28.738 0.113 0.000 1.325 242 Q HN -0.148 nan 8.270 nan 0.000 0.446 243 T N 1.752 116.443 114.554 0.228 0.000 2.921 243 T HA 0.514 4.865 4.350 0.001 0.000 0.297 243 T C -0.836 173.938 174.700 0.123 0.000 1.013 243 T CA -0.898 61.339 62.100 0.228 0.000 0.990 243 T CB 0.873 69.993 68.868 0.421 0.000 1.023 243 T HN 0.377 nan 8.240 nan 0.000 0.447 244 N N 2.137 120.902 118.700 0.108 0.000 2.487 244 N HA 0.682 5.423 4.740 0.001 0.000 0.292 244 N C -0.928 174.643 175.510 0.101 0.000 1.108 244 N CA -0.493 52.608 53.050 0.086 0.000 0.956 244 N CB 1.956 40.483 38.487 0.067 0.000 1.176 244 N HN 0.629 nan 8.380 nan 0.000 0.484 245 I N 0.379 121.018 120.570 0.115 0.000 2.644 245 I HA 0.219 4.390 4.170 0.001 0.000 0.291 245 I C -1.500 174.725 176.117 0.179 0.000 1.180 245 I CA -0.662 60.718 61.300 0.132 0.000 1.040 245 I CB 1.841 39.910 38.000 0.115 0.000 1.255 245 I HN 0.258 nan 8.210 nan 0.000 0.422 246 D N 6.910 127.403 120.400 0.155 0.000 2.168 246 D HA 0.443 5.084 4.640 0.001 0.000 0.246 246 D C -0.798 175.630 176.300 0.213 0.000 1.050 246 D CA -0.101 54.000 54.000 0.168 0.000 0.857 246 D CB 2.753 43.618 40.800 0.108 0.000 1.169 246 D HN 0.121 nan 8.370 nan 0.000 0.453 247 V N 3.132 123.215 119.914 0.281 0.000 2.448 247 V HA 0.412 4.533 4.120 0.001 0.000 0.295 247 V C -0.214 176.059 176.094 0.298 0.000 1.025 247 V CA -0.716 61.773 62.300 0.315 0.000 0.859 247 V CB 1.578 33.632 31.823 0.384 0.000 0.988 247 V HN 0.328 nan 8.190 nan 0.000 0.431 248 I N 4.950 125.715 120.570 0.325 0.000 2.436 248 I HA 0.467 4.638 4.170 0.001 0.000 0.289 248 I C -0.708 175.696 176.117 0.479 0.000 1.010 248 I CA -0.369 61.118 61.300 0.313 0.000 1.098 248 I CB 1.575 39.695 38.000 0.199 0.000 1.266 248 I HN 0.450 nan 8.210 nan 0.000 0.434 249 Y N 4.005 124.394 120.300 0.148 0.000 2.360 249 Y HA 0.630 5.181 4.550 0.001 0.000 0.337 249 Y C 0.174 176.165 175.900 0.151 0.000 1.039 249 Y CA -0.638 57.567 58.100 0.175 0.000 1.109 249 Y CB 1.939 40.494 38.460 0.158 0.000 1.201 249 Y HN 0.525 nan 8.280 nan 0.000 0.458 250 E N 2.850 123.214 120.200 0.273 0.000 2.383 250 E HA 0.458 4.809 4.350 0.001 0.000 0.275 250 E C -1.598 175.105 176.600 0.172 0.000 0.918 250 E CA -1.110 55.403 56.400 0.189 0.000 0.764 250 E CB 2.148 31.927 29.700 0.133 0.000 1.252 250 E HN 0.623 nan 8.360 nan 0.000 0.449 251 R N 2.781 123.341 120.500 0.099 0.000 2.532 251 R HA 0.477 4.818 4.340 0.001 0.000 0.297 251 R C -1.861 174.409 176.300 -0.050 0.000 0.984 251 R CA -0.563 55.539 56.100 0.003 0.000 0.884 251 R CB 1.619 31.944 30.300 0.042 0.000 1.182 251 R HN 0.269 nan 8.270 nan 0.000 0.442 252 V N 5.181 125.015 119.914 -0.133 0.000 2.398 252 V HA 0.523 4.644 4.120 0.001 0.000 0.286 252 V C -0.042 175.932 176.094 -0.200 0.000 1.026 252 V CA -0.686 61.542 62.300 -0.120 0.000 0.868 252 V CB 1.577 33.331 31.823 -0.114 0.000 0.982 252 V HN 0.732 nan 8.190 nan 0.000 0.443 253 R N 2.507 122.933 120.500 -0.124 0.000 2.562 253 R HA 0.560 4.901 4.340 0.001 0.000 0.298 253 R C -1.288 174.869 176.300 -0.238 0.000 0.961 253 R CA -0.852 55.145 56.100 -0.172 0.000 0.881 253 R CB 1.895 32.224 30.300 0.049 0.000 1.159 253 R HN 0.629 nan 8.270 nan 0.000 0.450 254 D N 0.204 120.232 120.400 -0.619 0.000 2.387 254 D HA 0.132 4.773 4.640 0.001 0.000 0.255 254 D C -0.796 175.414 176.300 -0.150 0.000 1.081 254 D CA -0.021 53.662 54.000 -0.528 0.000 0.994 254 D CB 0.953 41.254 40.800 -0.832 0.000 1.127 254 D HN 0.279 nan 8.370 nan 0.000 0.513 255 D N 0.537 120.952 120.400 0.025 0.000 2.453 255 D HA 0.107 4.748 4.640 0.001 0.000 0.238 255 D C -1.520 175.047 176.300 0.445 0.000 1.088 255 D CA -0.522 53.619 54.000 0.235 0.000 0.854 255 D CB 0.055 40.815 40.800 -0.067 0.000 1.076 255 D HN 0.269 nan 8.370 nan 0.000 0.533 256 Y N 3.293 123.889 120.300 0.493 0.000 2.385 256 Y HA 0.326 4.876 4.550 0.001 0.000 0.341 256 Y C -0.370 175.778 175.900 0.414 0.000 0.965 256 Y CA -0.429 57.947 58.100 0.461 0.000 1.180 256 Y CB 0.714 39.476 38.460 0.503 0.000 1.139 256 Y HN 0.224 nan 8.280 nan 0.000 0.502 257 Q N 6.099 125.875 119.800 -0.040 0.000 2.309 257 Q HA 0.586 4.927 4.340 0.001 0.000 0.264 257 Q C -1.401 174.567 176.000 -0.053 0.000 1.008 257 Q CA -0.969 54.881 55.803 0.078 0.000 0.853 257 Q CB 2.794 31.612 28.738 0.134 0.000 1.314 257 Q HN 0.690 nan 8.270 nan 0.000 0.448 258 L N 2.989 124.288 121.223 0.128 0.000 2.365 258 L HA 0.565 4.906 4.340 0.001 0.000 0.273 258 L C -0.725 176.342 176.870 0.328 0.000 1.000 258 L CA -0.846 54.049 54.840 0.091 0.000 0.819 258 L CB 1.542 43.456 42.059 -0.242 0.000 1.284 258 L HN 0.732 nan 8.230 nan 0.000 0.418 259 H N 1.366 120.630 119.070 0.323 0.000 2.996 259 H HA 0.180 4.736 4.556 0.001 0.000 0.368 259 H C -1.996 173.541 175.328 0.348 0.000 1.185 259 H CA -0.863 55.399 56.048 0.356 0.000 1.160 259 H CB 1.522 31.388 29.762 0.173 0.000 1.820 259 H HN 0.735 nan 8.280 nan 0.000 0.547 260 W N 6.104 127.333 121.300 -0.119 0.000 2.335 260 W HA 0.135 4.796 4.660 0.002 0.000 0.306 260 W C 0.291 176.612 176.519 -0.330 0.000 1.216 260 W CA 0.364 57.358 57.345 -0.584 0.000 1.237 260 W CB 1.588 30.588 29.460 -0.767 0.000 1.243 260 W HN 0.947 nan 8.180 nan 0.000 0.493 261 T N 0.318 114.351 114.554 -0.869 0.000 2.698 261 T HA -0.117 4.234 4.350 0.001 0.000 0.260 261 T C 1.308 175.718 174.700 -0.483 0.000 1.044 261 T CA 2.347 64.135 62.100 -0.520 0.000 1.149 261 T CB -0.177 68.372 68.868 -0.531 0.000 0.864 261 T HN 0.599 nan 8.240 nan 0.000 0.419 262 S N -0.951 114.203 115.700 -0.909 0.000 1.512 262 S HA -0.011 4.460 4.470 0.001 0.000 0.155 262 S C 1.405 175.790 174.600 -0.358 0.000 0.623 262 S CA 0.563 58.554 58.200 -0.348 0.000 1.671 262 S CB -0.831 62.286 63.200 -0.139 0.000 0.969 262 S HN 0.792 nan 8.310 nan 0.000 0.348 263 T N 0.604 114.700 114.554 -0.763 0.000 2.975 263 T HA 0.422 4.773 4.350 0.001 0.000 0.261 263 T C 0.261 174.439 174.700 -0.870 0.000 0.984 263 T CA 0.541 62.326 62.100 -0.526 0.000 0.911 263 T CB -0.098 68.581 68.868 -0.316 0.000 1.127 263 T HN 0.790 nan 8.240 nan 0.000 0.514 264 N N -0.899 116.881 118.700 -1.534 0.000 3.261 264 N HA 0.180 4.921 4.740 0.001 0.000 0.248 264 N C -1.942 172.821 175.510 -1.244 0.000 1.498 264 N CA -0.850 51.474 53.050 -1.211 0.000 0.884 264 N CB 0.265 38.425 38.487 -0.545 0.000 1.428 264 N HN 0.255 nan 8.380 nan 0.000 0.517 265 W N 0.377 121.464 121.300 -0.355 0.000 2.376 265 W HA 0.547 5.208 4.660 0.002 0.000 0.322 265 W C 0.528 176.892 176.519 -0.259 0.000 1.160 265 W CA -0.395 56.823 57.345 -0.211 0.000 1.218 265 W CB 1.208 30.665 29.460 -0.006 0.000 1.205 265 W HN 0.354 nan 8.180 nan 0.000 0.559 266 K N 1.948 122.301 120.400 -0.077 0.000 2.507 266 K HA 0.600 4.921 4.320 0.001 0.000 0.251 266 K C -0.251 176.353 176.600 0.006 0.000 0.943 266 K CA -0.583 55.615 56.287 -0.149 0.000 0.794 266 K CB 1.252 33.554 32.500 -0.331 0.000 1.188 266 K HN 0.659 nan 8.250 nan 0.000 0.428 267 G N 0.868 109.671 108.800 0.004 0.000 2.417 267 G HA2 0.525 4.486 3.960 0.001 0.000 0.334 267 G HA3 0.525 4.486 3.960 0.001 0.000 0.334 267 G C -1.139 173.780 174.900 0.030 0.000 1.150 267 G CA -0.337 44.717 45.100 -0.076 0.000 0.923 267 G HN 0.420 nan 8.290 nan 0.000 0.485 268 T N -0.660 113.850 114.554 -0.073 0.000 2.933 268 T HA 0.529 4.880 4.350 0.001 0.000 0.305 268 T C -1.267 173.494 174.700 0.102 0.000 1.092 268 T CA -0.763 61.430 62.100 0.154 0.000 1.008 268 T CB 1.699 70.677 68.868 0.184 0.000 1.102 268 T HN 0.590 nan 8.240 nan 0.000 0.469 269 N N 1.473 120.323 118.700 0.251 0.000 2.314 269 N HA 0.561 5.302 4.740 0.001 0.000 0.294 269 N C -1.313 174.315 175.510 0.196 0.000 1.029 269 N CA -0.357 52.892 53.050 0.331 0.000 0.845 269 N CB 1.854 40.629 38.487 0.479 0.000 1.321 269 N HN 0.483 nan 8.380 nan 0.000 0.481 270 T N 2.946 117.583 114.554 0.138 0.000 2.756 270 T HA 0.319 4.670 4.350 0.001 0.000 0.290 270 T C -0.262 174.409 174.700 -0.047 0.000 0.985 270 T CA -0.589 61.516 62.100 0.008 0.000 0.955 270 T CB 0.507 69.332 68.868 -0.072 0.000 0.930 270 T HN 0.329 nan 8.240 nan 0.000 0.451 271 K N 2.543 122.911 120.400 -0.052 0.000 2.326 271 K HA 0.154 4.475 4.320 0.001 0.000 0.275 271 K C -0.090 176.410 176.600 -0.166 0.000 1.018 271 K CA -0.499 55.732 56.287 -0.094 0.000 0.962 271 K CB 0.325 32.798 32.500 -0.044 0.000 0.953 271 K HN 0.558 nan 8.250 nan 0.000 0.475 272 D N 1.753 122.031 120.400 -0.204 0.000 2.686 272 D HA -0.176 4.465 4.640 0.001 0.000 0.235 272 D C 0.639 176.778 176.300 -0.267 0.000 1.160 272 D CA 0.891 54.771 54.000 -0.201 0.000 0.645 272 D CB -0.656 40.062 40.800 -0.136 0.000 1.039 272 D HN 0.497 nan 8.370 nan 0.000 0.423 273 K N -0.651 119.498 120.400 -0.419 0.000 2.057 273 K HA -0.062 4.258 4.320 0.001 0.000 0.206 273 K C 0.303 176.430 176.600 -0.788 0.000 1.050 273 K CA 1.276 57.099 56.287 -0.773 0.000 0.935 273 K CB 0.287 31.954 32.500 -1.388 0.000 0.715 273 K HN 0.363 nan 8.250 nan 0.000 0.439 274 W N -0.485 120.718 121.300 -0.161 0.000 2.864 274 W HA 0.398 5.059 4.660 0.002 0.000 0.343 274 W C -0.990 175.454 176.519 -0.126 0.000 1.109 274 W CA -0.820 56.441 57.345 -0.139 0.000 1.192 274 W CB 1.495 30.858 29.460 -0.162 0.000 1.426 274 W HN -0.312 nan 8.180 nan 0.000 0.529 275 T N 2.153 116.792 114.554 0.141 0.000 2.949 275 T HA 0.185 4.536 4.350 0.001 0.000 0.300 275 T C -0.918 173.820 174.700 0.063 0.000 0.988 275 T CA -0.563 61.574 62.100 0.062 0.000 0.993 275 T CB 1.390 70.274 68.868 0.027 0.000 0.984 275 T HN 0.088 nan 8.240 nan 0.000 0.442 276 D N 3.016 123.446 120.400 0.049 0.000 2.329 276 D HA 0.275 4.916 4.640 0.001 0.000 0.232 276 D C 0.115 176.453 176.300 0.064 0.000 1.088 276 D CA -0.418 53.609 54.000 0.045 0.000 0.835 276 D CB 1.642 42.462 40.800 0.033 0.000 1.078 276 D HN 0.324 nan 8.370 nan 0.000 0.495 277 R N 1.013 121.548 120.500 0.058 0.000 2.437 277 R HA 0.406 4.747 4.340 0.001 0.000 0.310 277 R C -1.080 175.260 176.300 0.065 0.000 0.955 277 R CA -0.554 55.591 56.100 0.074 0.000 0.851 277 R CB 1.231 31.568 30.300 0.062 0.000 1.161 277 R HN 0.246 nan 8.270 nan 0.000 0.446 278 S N 2.778 118.535 115.700 0.094 0.000 2.669 278 S HA 0.302 4.773 4.470 0.001 0.000 0.315 278 S C -1.180 173.466 174.600 0.077 0.000 1.106 278 S CA -0.455 57.780 58.200 0.059 0.000 1.107 278 S CB 1.209 64.433 63.200 0.040 0.000 0.990 278 S HN 0.596 nan 8.310 nan 0.000 0.471 279 S N 3.367 119.095 115.700 0.047 0.000 2.549 279 S HA 0.666 5.137 4.470 0.001 0.000 0.297 279 S C -0.900 173.703 174.600 0.006 0.000 1.115 279 S CA -0.484 57.750 58.200 0.057 0.000 1.059 279 S CB 1.325 64.558 63.200 0.054 0.000 1.046 279 S HN 0.846 nan 8.310 nan 0.000 0.506 280 E N 1.686 121.894 120.200 0.014 0.000 2.321 280 E HA 0.362 4.713 4.350 0.001 0.000 0.278 280 E C -1.261 175.268 176.600 -0.119 0.000 0.902 280 E CA -0.682 55.655 56.400 -0.105 0.000 0.758 280 E CB 1.444 31.029 29.700 -0.192 0.000 1.213 280 E HN 0.652 nan 8.360 nan 0.000 0.426 281 R N 3.461 123.837 120.500 -0.206 0.000 2.368 281 R HA 0.412 4.753 4.340 0.001 0.000 0.302 281 R C -1.507 174.609 176.300 -0.307 0.000 1.002 281 R CA -0.169 55.855 56.100 -0.128 0.000 0.929 281 R CB 0.676 30.940 30.300 -0.059 0.000 1.073 281 R HN 0.443 nan 8.270 nan 0.000 0.464 282 Y N 2.115 122.408 120.300 -0.012 0.000 2.524 282 Y HA 0.419 4.969 4.550 0.001 0.000 0.344 282 Y C -0.420 175.453 175.900 -0.045 0.000 1.012 282 Y CA -0.945 57.132 58.100 -0.037 0.000 1.068 282 Y CB 1.949 40.377 38.460 -0.053 0.000 1.249 282 Y HN 0.371 nan 8.280 nan 0.000 0.468 283 K N 2.316 122.768 120.400 0.087 0.000 2.274 283 K HA 0.541 4.861 4.320 0.001 0.000 0.262 283 K C -1.359 175.217 176.600 -0.040 0.000 0.961 283 K CA -0.239 56.061 56.287 0.021 0.000 0.833 283 K CB 1.078 33.578 32.500 -0.000 0.000 1.102 283 K HN 0.511 nan 8.250 nan 0.000 0.436 284 I N 2.208 122.731 120.570 -0.079 0.000 2.330 284 I HA 0.188 4.359 4.170 0.001 0.000 0.289 284 I C -0.449 175.539 176.117 -0.214 0.000 1.001 284 I CA -0.556 60.615 61.300 -0.216 0.000 1.193 284 I CB 1.354 39.124 38.000 -0.383 0.000 1.345 284 I HN 0.446 nan 8.210 nan 0.000 0.461 285 D N 5.975 126.247 120.400 -0.214 0.000 2.427 285 D HA 0.144 4.785 4.640 0.001 0.000 0.226 285 D C 0.267 176.417 176.300 -0.250 0.000 1.076 285 D CA -0.426 53.482 54.000 -0.153 0.000 0.849 285 D CB 0.853 41.577 40.800 -0.127 0.000 1.052 285 D HN 0.389 nan 8.370 nan 0.000 0.515 286 W N 2.426 123.727 121.300 0.001 0.000 2.595 286 W HA 0.063 4.723 4.660 0.001 0.000 0.257 286 W C 1.914 178.370 176.519 -0.104 0.000 1.267 286 W CA -0.004 57.346 57.345 0.008 0.000 1.300 286 W CB 0.374 29.895 29.460 0.103 0.000 1.120 286 W HN 0.486 nan 8.180 nan 0.000 0.618 287 E N 0.247 120.498 120.200 0.086 0.000 2.102 287 E HA -0.064 4.287 4.350 0.001 0.000 0.190 287 E C 1.806 178.358 176.600 -0.079 0.000 0.971 287 E CA 0.765 57.178 56.400 0.022 0.000 0.821 287 E CB -0.066 29.655 29.700 0.035 0.000 0.777 287 E HN 0.199 nan 8.360 nan 0.000 0.460 288 K N 0.702 121.019 120.400 -0.138 0.000 2.418 288 K HA 0.019 4.340 4.320 0.001 0.000 0.195 288 K C -0.311 176.096 176.600 -0.323 0.000 1.035 288 K CA 0.253 56.438 56.287 -0.170 0.000 1.003 288 K CB 0.276 32.697 32.500 -0.131 0.000 0.793 288 K HN 0.038 nan 8.250 nan 0.000 0.494 289 E N 1.608 121.444 120.200 -0.608 0.000 2.246 289 E HA -0.208 4.143 4.350 0.001 0.000 0.211 289 E C -0.992 174.967 176.600 -1.067 0.000 1.278 289 E CA 0.698 56.280 56.400 -1.363 0.000 0.694 289 E CB -1.371 27.877 29.700 -0.754 0.000 1.166 289 E HN 0.571 nan 8.360 nan 0.000 0.370 290 E N -0.192 119.542 120.200 -0.777 0.000 2.390 290 E HA 0.664 5.015 4.350 0.001 0.000 0.277 290 E C -0.682 175.775 176.600 -0.239 0.000 0.939 290 E CA -1.018 55.254 56.400 -0.212 0.000 0.769 290 E CB 1.716 31.366 29.700 -0.084 0.000 1.251 290 E HN 0.040 nan 8.360 nan 0.000 0.450 291 M N 1.983 121.303 119.600 -0.466 0.000 2.383 291 M HA 0.436 4.917 4.480 0.001 0.000 0.325 291 M C -0.930 175.286 176.300 -0.141 0.000 1.092 291 M CA -0.432 54.592 55.300 -0.461 0.000 0.961 291 M CB 2.356 34.373 32.600 -0.971 0.000 1.672 291 M HN 0.904 nan 8.290 nan 0.000 0.438 292 T N -0.359 114.187 114.554 -0.015 0.000 2.865 292 T HA 0.769 5.120 4.350 0.001 0.000 0.294 292 T C -0.997 173.750 174.700 0.077 0.000 1.119 292 T CA -0.934 61.197 62.100 0.052 0.000 1.007 292 T CB 2.022 70.896 68.868 0.010 0.000 1.225 292 T HN 0.773 nan 8.240 nan 0.000 0.515 293 N N 0.000 118.703 118.700 0.004 0.000 1.763 293 N HA 0.000 4.741 4.740 0.001 0.000 0.220 293 N CA 0.000 52.954 53.050 -0.160 0.000 0.885 293 N CB 0.000 38.267 38.487 -0.367 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667