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 3m4e_1_F 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 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 0.780 121.182 120.400 0.003 0.000 2.144 2 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 2 D C 2.262 178.564 176.300 0.004 0.000 0.984 2 D CA 2.136 56.137 54.000 0.003 0.000 0.834 2 D CB -0.207 40.593 40.800 -0.000 0.000 0.955 2 D HN 0.707 nan 8.370 nan 0.000 0.465 3 S N 0.616 116.318 115.700 0.003 0.000 2.419 3 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 3 S C 1.392 175.995 174.600 0.005 0.000 1.016 3 S CA 0.948 59.150 58.200 0.004 0.000 0.974 3 S CB -0.121 63.081 63.200 0.004 0.000 0.786 3 S HN 0.122 nan 8.310 nan 0.000 0.492 4 D N 2.037 122.441 120.400 0.006 0.000 2.269 4 D HA 0.030 4.669 4.640 -0.001 0.000 0.208 4 D C 1.513 177.817 176.300 0.007 0.000 0.963 4 D CA 1.213 55.217 54.000 0.007 0.000 0.864 4 D CB -0.110 40.695 40.800 0.009 0.000 0.936 4 D HN 0.760 nan 8.370 nan 0.000 0.505 5 I N -2.326 118.248 120.570 0.007 0.000 3.762 5 I HA 0.228 4.398 4.170 -0.001 0.000 0.333 5 I C -0.846 175.274 176.117 0.006 0.000 1.566 5 I CA -0.515 60.788 61.300 0.006 0.000 1.129 5 I CB -0.412 37.592 38.000 0.007 0.000 1.218 5 I HN -0.309 nan 8.210 nan 0.000 0.456 6 N N 1.656 120.359 118.700 0.005 0.000 2.721 6 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 6 N C -0.663 174.849 175.510 0.004 0.000 1.072 6 N CA 0.871 53.924 53.050 0.004 0.000 0.710 6 N CB -1.407 37.083 38.487 0.005 0.000 0.993 6 N HN 0.598 nan 8.380 nan 0.000 0.547 7 I N -0.044 120.529 120.570 0.004 0.000 2.433 7 I HA 0.161 4.331 4.170 -0.001 0.000 0.292 7 I C 0.710 176.828 176.117 0.002 0.000 1.001 7 I CA -0.993 60.309 61.300 0.003 0.000 1.119 7 I CB 1.658 39.660 38.000 0.004 0.000 1.289 7 I HN 0.039 nan 8.210 nan 0.000 0.438 8 K N 4.385 124.786 120.400 0.002 0.000 2.530 8 K HA 0.009 4.329 4.320 -0.001 0.000 0.280 8 K C -0.297 176.303 176.600 -0.001 0.000 1.004 8 K CA 0.218 56.505 56.287 0.001 0.000 1.071 8 K CB 0.393 32.893 32.500 0.001 0.000 0.876 8 K HN 0.591 nan 8.250 nan 0.000 0.487 9 T N 3.084 117.637 114.554 -0.002 0.000 2.866 9 T HA 0.092 4.441 4.350 -0.001 0.000 0.293 9 T C 1.133 175.829 174.700 -0.006 0.000 1.005 9 T CA 0.988 63.086 62.100 -0.004 0.000 1.162 9 T CB 0.368 69.233 68.868 -0.004 0.000 0.968 9 T HN 0.848 nan 8.240 nan 0.000 0.530 10 G N 3.202 111.997 108.800 -0.009 0.000 2.179 10 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 10 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 10 G C 1.143 176.036 174.900 -0.011 0.000 0.977 10 G CA 0.484 45.577 45.100 -0.013 0.000 0.641 10 G HN 0.731 nan 8.290 nan 0.000 0.533 11 T N 0.854 115.404 114.554 -0.006 0.000 2.803 11 T HA -0.076 4.273 4.350 -0.001 0.000 0.269 11 T C 2.514 177.212 174.700 -0.004 0.000 1.052 11 T CA 2.706 64.804 62.100 -0.003 0.000 1.136 11 T CB -0.351 68.517 68.868 0.000 0.000 0.864 11 T HN 1.129 nan 8.240 nan 0.000 0.467 12 T N -1.001 113.550 114.554 -0.006 0.000 3.086 12 T HA 0.139 4.488 4.350 -0.001 0.000 0.250 12 T C 0.213 174.900 174.700 -0.023 0.000 1.074 12 T CA -0.435 61.661 62.100 -0.005 0.000 0.988 12 T CB -0.027 68.842 68.868 0.002 0.000 0.988 12 T HN 0.024 nan 8.240 nan 0.000 0.530 13 D N 1.303 121.684 120.400 -0.031 0.000 2.362 13 D HA 0.395 5.035 4.640 -0.001 0.000 0.242 13 D C 0.139 176.396 176.300 -0.071 0.000 1.132 13 D CA -0.336 53.633 54.000 -0.052 0.000 0.907 13 D CB 0.952 41.727 40.800 -0.042 0.000 1.195 13 D HN 0.336 nan 8.370 nan 0.000 0.429 14 I N -0.188 120.314 120.570 -0.113 0.000 2.566 14 I HA 0.427 4.596 4.170 -0.001 0.000 0.303 14 I C 1.432 177.502 176.117 -0.077 0.000 0.983 14 I CA 0.003 61.216 61.300 -0.145 0.000 1.235 14 I CB 1.750 39.565 38.000 -0.309 0.000 1.386 14 I HN 0.620 nan 8.210 nan 0.000 0.494 15 G N 2.789 111.561 108.800 -0.046 0.000 2.380 15 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.197 15 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.197 15 G C 0.282 175.185 174.900 0.003 0.000 1.001 15 G CA 0.004 45.098 45.100 -0.011 0.000 0.668 15 G HN 0.773 nan 8.290 nan 0.000 0.483 16 S N 0.984 116.684 115.700 -0.001 0.000 2.579 16 S HA 0.383 4.852 4.470 -0.001 0.000 0.275 16 S C 0.860 175.469 174.600 0.015 0.000 1.345 16 S CA 0.836 59.040 58.200 0.006 0.000 1.031 16 S CB 0.682 63.884 63.200 0.003 0.000 0.892 16 S HN 0.990 nan 8.310 nan 0.000 0.529 17 N N 0.613 119.322 118.700 0.016 0.000 2.714 17 N HA -0.139 4.600 4.740 -0.001 0.000 0.252 17 N C -0.881 174.645 175.510 0.026 0.000 1.014 17 N CA 1.436 54.498 53.050 0.019 0.000 0.735 17 N CB -1.711 36.787 38.487 0.018 0.000 0.924 17 N HN 0.806 nan 8.380 nan 0.000 0.540 18 T N -0.134 114.438 114.554 0.029 0.000 2.952 18 T HA 0.292 4.641 4.350 -0.001 0.000 0.305 18 T C -0.023 174.702 174.700 0.042 0.000 1.064 18 T CA -0.458 61.666 62.100 0.040 0.000 1.008 18 T CB 2.069 70.966 68.868 0.048 0.000 1.078 18 T HN -0.059 nan 8.240 nan 0.000 0.459 19 T N 2.876 117.457 114.554 0.046 0.000 2.728 19 T HA 0.427 4.776 4.350 -0.001 0.000 0.296 19 T C 0.273 175.011 174.700 0.063 0.000 0.940 19 T CA -0.426 61.701 62.100 0.045 0.000 1.013 19 T CB 0.297 69.187 68.868 0.037 0.000 0.912 19 T HN 0.362 nan 8.240 nan 0.000 0.484 20 V N 5.289 125.241 119.914 0.063 0.000 2.465 20 V HA 0.364 4.483 4.120 -0.001 0.000 0.279 20 V C 0.279 176.422 176.094 0.082 0.000 1.045 20 V CA -0.876 61.475 62.300 0.085 0.000 0.938 20 V CB 1.061 32.924 31.823 0.067 0.000 0.986 20 V HN 0.608 nan 8.190 nan 0.000 0.467 21 K N 3.817 124.300 120.400 0.138 0.000 2.240 21 K HA 0.536 4.855 4.320 -0.001 0.000 0.271 21 K C 0.160 176.842 176.600 0.136 0.000 1.018 21 K CA -0.208 56.161 56.287 0.135 0.000 0.874 21 K CB 1.791 34.383 32.500 0.153 0.000 1.098 21 K HN 0.954 nan 8.250 nan 0.000 0.458 22 T N -1.246 113.271 114.554 -0.061 0.000 2.940 22 T HA 0.887 5.237 4.350 -0.001 0.000 0.288 22 T C 0.225 174.530 174.700 -0.659 0.000 1.045 22 T CA -0.981 60.874 62.100 -0.408 0.000 1.018 22 T CB 2.266 70.897 68.868 -0.396 0.000 1.151 22 T HN 0.512 nan 8.240 nan 0.000 0.529 23 G N -0.211 107.772 108.800 -1.362 0.000 2.632 23 G HA2 0.527 4.486 3.960 -0.001 0.000 0.292 23 G HA3 0.527 4.486 3.960 -0.001 0.000 0.292 23 G C -2.278 172.115 174.900 -0.844 0.000 1.465 23 G CA -0.702 43.728 45.100 -1.116 0.000 0.824 23 G HN 0.756 nan 8.290 nan 0.000 0.509 24 D N 0.087 120.343 120.400 -0.241 0.000 2.646 24 D HA 0.548 5.188 4.640 -0.001 0.000 0.245 24 D C -1.087 175.268 176.300 0.092 0.000 1.099 24 D CA -0.364 53.633 54.000 -0.005 0.000 0.849 24 D CB 2.487 43.336 40.800 0.082 0.000 1.448 24 D HN 0.045 nan 8.370 nan 0.000 0.489 25 L N 2.896 124.200 121.223 0.134 0.000 2.406 25 L HA 0.370 4.709 4.340 -0.001 0.000 0.270 25 L C -0.471 176.469 176.870 0.116 0.000 0.982 25 L CA -0.866 54.078 54.840 0.173 0.000 0.843 25 L CB 1.563 43.806 42.059 0.307 0.000 1.225 25 L HN 0.132 nan 8.230 nan 0.000 0.412 26 V N 2.599 122.559 119.914 0.076 0.000 2.459 26 V HA 0.773 4.893 4.120 -0.001 0.000 0.295 26 V C -0.009 176.097 176.094 0.019 0.000 1.029 26 V CA -0.330 61.977 62.300 0.012 0.000 0.874 26 V CB 2.163 34.014 31.823 0.047 0.000 0.985 26 V HN 0.817 nan 8.190 nan 0.000 0.438 27 T N 4.244 118.778 114.554 -0.034 0.000 2.916 27 T HA 0.476 4.826 4.350 -0.001 0.000 0.298 27 T C -1.416 173.306 174.700 0.037 0.000 1.031 27 T CA -0.424 61.674 62.100 -0.003 0.000 0.993 27 T CB 1.408 70.243 68.868 -0.056 0.000 1.045 27 T HN 0.556 nan 8.240 nan 0.000 0.454 28 Y N 2.567 122.862 120.300 -0.009 0.000 2.328 28 Y HA 0.436 4.985 4.550 -0.001 0.000 0.333 28 Y C -0.658 175.251 175.900 0.015 0.000 0.958 28 Y CA -0.841 57.280 58.100 0.036 0.000 1.167 28 Y CB 0.995 39.513 38.460 0.096 0.000 1.151 28 Y HN 0.521 nan 8.280 nan 0.000 0.470 29 D N 6.157 126.156 120.400 -0.669 0.000 2.428 29 D HA 0.165 4.804 4.640 -0.001 0.000 0.221 29 D C 0.290 176.132 176.300 -0.763 0.000 1.123 29 D CA -0.043 53.657 54.000 -0.500 0.000 0.869 29 D CB 1.208 41.841 40.800 -0.278 0.000 1.032 29 D HN 0.741 nan 8.370 nan 0.000 0.506 30 K N 2.539 122.642 120.400 -0.495 0.000 2.002 30 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 30 K C 1.645 178.171 176.600 -0.124 0.000 1.048 30 K CA 0.987 57.143 56.287 -0.219 0.000 0.930 30 K CB 0.149 32.682 32.500 0.054 0.000 0.714 30 K HN 0.487 nan 8.250 nan 0.000 0.438 31 E N 1.084 121.225 120.200 -0.099 0.000 2.097 31 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 31 E C 1.216 177.777 176.600 -0.066 0.000 1.000 31 E CA 1.297 57.660 56.400 -0.062 0.000 0.804 31 E CB 0.116 29.785 29.700 -0.051 0.000 0.740 31 E HN 0.237 nan 8.360 nan 0.000 0.454 32 N N -0.456 118.189 118.700 -0.093 0.000 2.280 32 N HA 0.060 4.800 4.740 -0.001 0.000 0.192 32 N C 0.194 175.681 175.510 -0.040 0.000 1.109 32 N CA 0.806 53.824 53.050 -0.053 0.000 0.855 32 N CB 1.104 39.574 38.487 -0.029 0.000 0.974 32 N HN 0.268 nan 8.380 nan 0.000 0.482 33 G N 1.869 110.608 108.800 -0.102 0.000 2.372 33 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.297 33 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.297 33 G C -0.235 174.695 174.900 0.051 0.000 1.005 33 G CA 0.271 45.365 45.100 -0.009 0.000 1.173 33 G HN 0.244 nan 8.290 nan 0.000 0.511 34 M N 0.832 120.359 119.600 -0.122 0.000 2.151 34 M HA 0.266 4.745 4.480 -0.001 0.000 0.290 34 M C -0.123 176.238 176.300 0.103 0.000 0.965 34 M CA -0.716 54.629 55.300 0.075 0.000 0.930 34 M CB 2.130 34.787 32.600 0.096 0.000 1.560 34 M HN 0.384 nan 8.290 nan 0.000 0.438 35 H N 4.758 123.984 119.070 0.258 0.000 2.705 35 H HA 0.343 4.898 4.556 -0.001 0.000 0.291 35 H C -1.217 174.184 175.328 0.122 0.000 1.085 35 H CA -0.116 56.116 56.048 0.306 0.000 1.357 35 H CB 0.769 30.676 29.762 0.242 0.000 1.419 35 H HN 0.641 nan 8.280 nan 0.000 0.462 36 K N 4.995 125.207 120.400 -0.312 0.000 2.235 36 K HA 0.277 4.597 4.320 -0.001 0.000 0.266 36 K C -0.356 176.020 176.600 -0.372 0.000 0.980 36 K CA -0.977 55.045 56.287 -0.440 0.000 0.849 36 K CB 1.944 34.060 32.500 -0.640 0.000 1.098 36 K HN 0.364 nan 8.250 nan 0.000 0.445 37 K N 3.120 123.388 120.400 -0.220 0.000 2.507 37 K HA 0.311 4.630 4.320 -0.001 0.000 0.251 37 K C -1.510 175.098 176.600 0.013 0.000 0.943 37 K CA -0.664 55.558 56.287 -0.109 0.000 0.794 37 K CB 1.986 34.417 32.500 -0.115 0.000 1.188 37 K HN 0.388 nan 8.250 nan 0.000 0.428 38 V N 5.253 125.188 119.914 0.035 0.000 2.435 38 V HA 0.471 4.591 4.120 -0.001 0.000 0.290 38 V C -0.708 175.453 176.094 0.111 0.000 1.030 38 V CA -0.844 61.472 62.300 0.026 0.000 0.881 38 V CB 1.196 32.926 31.823 -0.154 0.000 0.983 38 V HN 0.651 nan 8.190 nan 0.000 0.445 39 F N 7.731 127.655 119.950 -0.042 0.000 2.445 39 F HA 0.689 5.215 4.527 -0.001 0.000 0.348 39 F C -0.572 175.187 175.800 -0.068 0.000 1.125 39 F CA -0.949 56.994 58.000 -0.095 0.000 0.983 39 F CB 0.889 39.832 39.000 -0.096 0.000 1.198 39 F HN 0.570 nan 8.300 nan 0.000 0.436 40 Y N 1.874 121.801 120.300 -0.622 0.000 2.528 40 Y HA 0.862 5.411 4.550 -0.001 0.000 0.335 40 Y C -1.070 174.447 175.900 -0.639 0.000 1.093 40 Y CA -1.467 56.311 58.100 -0.537 0.000 1.134 40 Y CB 1.666 39.859 38.460 -0.446 0.000 1.253 40 Y HN 0.377 nan 8.280 nan 0.000 0.478 41 S N 2.114 117.655 115.700 -0.265 0.000 2.668 41 S HA 0.448 4.917 4.470 -0.001 0.000 0.277 41 S C -1.603 172.915 174.600 -0.136 0.000 1.170 41 S CA -0.651 57.440 58.200 -0.183 0.000 0.994 41 S CB 0.346 63.467 63.200 -0.131 0.000 1.051 41 S HN 0.549 nan 8.310 nan 0.000 0.484 42 F N 2.804 122.795 119.950 0.069 0.000 2.411 42 F HA 0.522 5.049 4.527 -0.001 0.000 0.355 42 F C 0.248 176.103 175.800 0.092 0.000 1.117 42 F CA -0.518 57.533 58.000 0.085 0.000 1.139 42 F CB 0.665 39.707 39.000 0.069 0.000 1.120 42 F HN 0.389 nan 8.300 nan 0.000 0.493 43 I N 3.403 124.136 120.570 0.271 0.000 2.437 43 I HA 0.161 4.331 4.170 -0.001 0.000 0.279 43 I C -0.715 175.536 176.117 0.223 0.000 1.028 43 I CA -0.462 60.953 61.300 0.191 0.000 1.142 43 I CB 1.220 39.286 38.000 0.110 0.000 1.266 43 I HN 0.396 nan 8.210 nan 0.000 0.461 44 D N 5.484 126.008 120.400 0.206 0.000 2.638 44 D HA 0.058 4.697 4.640 -0.001 0.000 0.245 44 D C -0.299 176.079 176.300 0.130 0.000 1.176 44 D CA -0.278 53.833 54.000 0.185 0.000 0.996 44 D CB 0.315 41.220 40.800 0.175 0.000 1.012 44 D HN 0.303 nan 8.370 nan 0.000 0.515 45 D N 1.833 122.312 120.400 0.131 0.000 2.339 45 D HA 0.026 4.665 4.640 -0.001 0.000 0.256 45 D C 0.968 177.338 176.300 0.116 0.000 1.214 45 D CA -0.231 53.831 54.000 0.104 0.000 0.877 45 D CB 1.038 41.884 40.800 0.077 0.000 1.111 45 D HN 0.013 nan 8.370 nan 0.000 0.478 46 K N 2.836 123.284 120.400 0.080 0.000 2.442 46 K HA -0.024 4.295 4.320 -0.001 0.000 0.198 46 K C 0.592 177.230 176.600 0.063 0.000 1.042 46 K CA 0.388 56.713 56.287 0.063 0.000 0.958 46 K CB 0.092 32.618 32.500 0.044 0.000 0.766 46 K HN 0.439 nan 8.250 nan 0.000 0.474 47 N N 0.592 119.340 118.700 0.079 0.000 2.268 47 N HA -0.049 4.690 4.740 -0.001 0.000 0.204 47 N C -0.428 175.161 175.510 0.132 0.000 1.124 47 N CA 0.128 53.224 53.050 0.076 0.000 0.838 47 N CB 0.182 38.704 38.487 0.058 0.000 0.994 47 N HN 0.199 nan 8.380 nan 0.000 0.489 48 H N 0.898 119.975 119.070 0.011 0.000 2.492 48 H HA 0.230 4.785 4.556 -0.001 0.000 0.345 48 H C 1.127 176.455 175.328 0.001 0.000 1.136 48 H CA -0.787 55.267 56.048 0.009 0.000 1.202 48 H CB 0.929 30.702 29.762 0.017 0.000 1.524 48 H HN -0.015 nan 8.280 nan 0.000 0.506 49 N N 2.865 121.346 118.700 -0.364 0.000 2.571 49 N HA -0.049 4.690 4.740 -0.001 0.000 0.189 49 N C -0.577 174.792 175.510 -0.236 0.000 1.154 49 N CA 0.603 53.503 53.050 -0.250 0.000 0.907 49 N CB 0.298 38.649 38.487 -0.227 0.000 0.977 49 N HN 0.457 nan 8.380 nan 0.000 0.449 50 K N -0.591 119.642 120.400 -0.278 0.000 2.555 50 K HA 0.324 4.643 4.320 -0.001 0.000 0.279 50 K C -0.850 175.748 176.600 -0.004 0.000 0.986 50 K CA -0.794 55.403 56.287 -0.150 0.000 0.880 50 K CB 2.243 34.636 32.500 -0.179 0.000 1.474 50 K HN -0.151 nan 8.250 nan 0.000 0.433 51 K N 1.119 121.492 120.400 -0.045 0.000 2.202 51 K HA 0.379 4.698 4.320 -0.001 0.000 0.264 51 K C -0.568 176.126 176.600 0.156 0.000 1.010 51 K CA -0.235 56.100 56.287 0.080 0.000 0.940 51 K CB 0.548 33.062 32.500 0.024 0.000 0.983 51 K HN 0.305 nan 8.250 nan 0.000 0.475 52 L N 2.942 124.372 121.223 0.346 0.000 2.401 52 L HA 0.470 4.809 4.340 -0.001 0.000 0.266 52 L C -1.581 175.518 176.870 0.382 0.000 0.991 52 L CA -1.191 53.851 54.840 0.337 0.000 0.818 52 L CB 1.816 44.003 42.059 0.214 0.000 1.321 52 L HN 0.439 nan 8.230 nan 0.000 0.413 53 L N 4.008 125.397 121.223 0.276 0.000 2.409 53 L HA 0.597 4.936 4.340 -0.001 0.000 0.272 53 L C -1.242 175.598 176.870 -0.052 0.000 0.980 53 L CA -0.328 54.455 54.840 -0.095 0.000 0.826 53 L CB 2.051 43.895 42.059 -0.359 0.000 1.268 53 L HN 0.221 nan 8.230 nan 0.000 0.407 54 V N 6.671 126.522 119.914 -0.106 0.000 2.357 54 V HA 0.481 4.601 4.120 -0.001 0.000 0.284 54 V C -0.011 176.058 176.094 -0.042 0.000 1.018 54 V CA -0.332 61.959 62.300 -0.016 0.000 0.841 54 V CB 1.387 33.222 31.823 0.021 0.000 0.991 54 V HN 0.587 nan 8.190 nan 0.000 0.437 55 I N 5.751 126.330 120.570 0.014 0.000 2.328 55 I HA 0.485 4.655 4.170 -0.001 0.000 0.287 55 I C 0.280 176.454 176.117 0.094 0.000 1.012 55 I CA -0.427 60.882 61.300 0.015 0.000 1.195 55 I CB 1.087 39.078 38.000 -0.015 0.000 1.350 55 I HN 0.431 nan 8.210 nan 0.000 0.464 56 R N 4.256 124.826 120.500 0.116 0.000 2.229 56 R HA 0.357 4.697 4.340 -0.001 0.000 0.332 56 R C -0.319 176.038 176.300 0.095 0.000 0.989 56 R CA -0.510 55.665 56.100 0.126 0.000 0.842 56 R CB 1.522 31.935 30.300 0.189 0.000 1.119 56 R HN 0.589 nan 8.270 nan 0.000 0.456 57 T N 0.715 115.310 114.554 0.069 0.000 2.733 57 T HA 0.399 4.749 4.350 -0.001 0.000 0.294 57 T C 0.174 174.865 174.700 -0.015 0.000 0.956 57 T CA -0.705 61.465 62.100 0.118 0.000 0.987 57 T CB 1.587 70.599 68.868 0.240 0.000 0.920 57 T HN 0.442 nan 8.240 nan 0.000 0.470 58 K N 1.999 122.422 120.400 0.038 0.000 2.673 58 K HA 0.807 5.126 4.320 -0.001 0.000 0.299 58 K C 0.915 177.536 176.600 0.034 0.000 0.969 58 K CA -0.660 55.575 56.287 -0.086 0.000 1.151 58 K CB -0.040 32.393 32.500 -0.112 0.000 3.456 58 K HN 0.869 nan 8.250 nan 0.000 1.144 59 G N 0.275 109.082 108.800 0.011 0.000 2.553 59 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.242 59 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.242 59 G C -0.847 174.122 174.900 0.115 0.000 1.277 59 G CA -0.167 45.011 45.100 0.129 0.000 0.910 59 G HN 0.480 nan 8.290 nan 0.000 0.576 60 T N 0.019 114.706 114.554 0.222 0.000 3.041 60 T HA 0.541 4.890 4.350 -0.001 0.000 0.321 60 T C -0.272 174.552 174.700 0.206 0.000 1.184 60 T CA -0.406 61.753 62.100 0.098 0.000 1.050 60 T CB 1.430 70.322 68.868 0.041 0.000 1.159 60 T HN 0.737 nan 8.240 nan 0.000 0.469 61 I N 2.686 123.359 120.570 0.172 0.000 2.307 61 I HA 0.522 4.692 4.170 -0.001 0.000 0.289 61 I C 0.957 177.242 176.117 0.279 0.000 1.021 61 I CA -0.862 60.620 61.300 0.304 0.000 1.224 61 I CB 1.114 39.400 38.000 0.477 0.000 1.376 61 I HN 0.763 nan 8.210 nan 0.000 0.470 62 A N 4.686 127.664 122.820 0.262 0.000 2.520 62 A HA 0.325 4.644 4.320 -0.001 0.000 0.235 62 A C 1.410 179.198 177.584 0.341 0.000 1.065 62 A CA 0.511 52.687 52.037 0.231 0.000 0.764 62 A CB 0.218 19.331 19.000 0.189 0.000 1.002 62 A HN 0.948 nan 8.150 nan 0.000 0.502 63 G N -0.751 108.235 108.800 0.311 0.000 2.404 63 G HA2 0.091 4.050 3.960 -0.001 0.000 0.214 63 G HA3 0.091 4.050 3.960 -0.001 0.000 0.214 63 G C 0.554 175.620 174.900 0.276 0.000 1.189 63 G CA 0.775 46.121 45.100 0.409 0.000 0.789 63 G HN 0.999 nan 8.290 nan 0.000 0.533 64 Q N -1.781 118.141 119.800 0.204 0.000 2.504 64 Q HA -0.228 4.112 4.340 -0.001 0.000 0.274 64 Q C -0.573 175.510 176.000 0.139 0.000 1.103 64 Q CA 0.225 56.108 55.803 0.134 0.000 0.962 64 Q CB -2.133 26.650 28.738 0.074 0.000 1.322 64 Q HN 0.644 nan 8.270 nan 0.000 0.500 65 Y N 2.280 122.603 120.300 0.039 0.000 2.587 65 Y HA 0.220 4.769 4.550 -0.001 0.000 0.344 65 Y C 0.420 176.281 175.900 -0.064 0.000 1.061 65 Y CA 0.437 58.528 58.100 -0.014 0.000 1.370 65 Y CB 0.234 38.666 38.460 -0.047 0.000 1.163 65 Y HN 0.176 nan 8.280 nan 0.000 0.527 66 R N 3.460 123.836 120.500 -0.207 0.000 2.663 66 R HA 0.611 4.950 4.340 -0.001 0.000 0.267 66 R C -2.170 173.990 176.300 -0.234 0.000 1.038 66 R CA -1.149 54.850 56.100 -0.167 0.000 0.886 66 R CB 0.617 30.893 30.300 -0.040 0.000 1.249 66 R HN 0.296 nan 8.270 nan 0.000 0.463 67 V N 3.601 123.390 119.914 -0.210 0.000 2.439 67 V HA 0.049 4.168 4.120 -0.001 0.000 0.271 67 V C 0.279 176.334 176.094 -0.066 0.000 1.040 67 V CA 0.026 62.201 62.300 -0.208 0.000 1.002 67 V CB -0.172 31.584 31.823 -0.112 0.000 1.000 67 V HN 0.858 nan 8.190 nan 0.000 0.477 68 Y N 2.910 123.133 120.300 -0.128 0.000 2.524 68 Y HA 0.399 4.949 4.550 -0.001 0.000 0.270 68 Y C 0.983 176.868 175.900 -0.024 0.000 1.094 68 Y CA -0.057 57.985 58.100 -0.098 0.000 1.276 68 Y CB 0.037 38.395 38.460 -0.169 0.000 1.130 68 Y HN 0.545 nan 8.280 nan 0.000 0.536 69 S N 0.282 115.486 115.700 -0.828 0.000 2.568 69 S HA 0.593 5.062 4.470 -0.001 0.000 0.293 69 S C -0.934 173.523 174.600 -0.238 0.000 1.089 69 S CA -0.659 57.237 58.200 -0.507 0.000 0.945 69 S CB 2.606 65.402 63.200 -0.673 0.000 1.077 69 S HN 0.401 nan 8.310 nan 0.000 0.485 70 E N 0.852 120.989 120.200 -0.104 0.000 2.448 70 E HA 0.288 4.637 4.350 -0.001 0.000 0.288 70 E C -1.801 174.799 176.600 -0.000 0.000 0.936 70 E CA -0.226 56.157 56.400 -0.029 0.000 0.809 70 E CB 0.972 30.666 29.700 -0.010 0.000 1.408 70 E HN 0.648 nan 8.360 nan 0.000 0.393 71 E N 2.783 122.995 120.200 0.020 0.000 2.267 71 E HA 0.484 4.833 4.350 -0.001 0.000 0.241 71 E C 0.219 176.849 176.600 0.050 0.000 0.950 71 E CA 0.349 56.770 56.400 0.034 0.000 0.776 71 E CB 1.344 31.069 29.700 0.041 0.000 1.207 71 E HN 0.818 nan 8.360 nan 0.000 0.436 72 G N 1.597 110.422 108.800 0.041 0.000 2.615 72 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.218 72 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.218 72 G C 0.490 175.421 174.900 0.053 0.000 1.339 72 G CA -0.295 44.832 45.100 0.045 0.000 0.884 72 G HN 0.633 nan 8.290 nan 0.000 0.559 73 A N -0.759 122.093 122.820 0.054 0.000 2.390 73 A HA 0.440 4.760 4.320 -0.001 0.000 0.232 73 A C 1.553 179.215 177.584 0.129 0.000 1.233 73 A CA 1.185 53.259 52.037 0.062 0.000 0.907 73 A CB -0.039 18.969 19.000 0.013 0.000 0.967 73 A HN 0.612 nan 8.150 nan 0.000 0.512 74 N N -0.578 118.211 118.700 0.149 0.000 2.322 74 N HA 0.087 4.826 4.740 -0.001 0.000 0.181 74 N C -0.247 175.477 175.510 0.357 0.000 1.088 74 N CA 0.297 53.494 53.050 0.245 0.000 0.885 74 N CB 0.388 38.995 38.487 0.199 0.000 1.013 74 N HN 0.251 nan 8.380 nan 0.000 0.472 75 K N 0.382 120.926 120.400 0.240 0.000 2.375 75 K HA 0.537 4.856 4.320 -0.001 0.000 0.249 75 K C -1.223 175.459 176.600 0.136 0.000 0.942 75 K CA -0.520 55.895 56.287 0.214 0.000 0.806 75 K CB 2.628 35.226 32.500 0.163 0.000 1.227 75 K HN -0.198 nan 8.250 nan 0.000 0.430 76 S N 0.015 115.796 115.700 0.135 0.000 2.565 76 S HA 0.637 5.106 4.470 -0.001 0.000 0.274 76 S C -1.606 173.132 174.600 0.229 0.000 1.144 76 S CA -0.679 57.600 58.200 0.133 0.000 0.849 76 S CB 1.558 64.875 63.200 0.194 0.000 1.103 76 S HN 0.773 nan 8.310 nan 0.000 0.455 77 G N 1.517 110.302 108.800 -0.024 0.000 2.542 77 G HA2 0.670 4.629 3.960 -0.001 0.000 0.311 77 G HA3 0.670 4.629 3.960 -0.001 0.000 0.311 77 G C -1.768 173.054 174.900 -0.130 0.000 1.298 77 G CA -0.547 44.537 45.100 -0.027 0.000 0.973 77 G HN 0.742 nan 8.290 nan 0.000 0.487 78 L N 2.026 123.258 121.223 0.015 0.000 2.341 78 L HA 0.853 5.192 4.340 -0.001 0.000 0.278 78 L C 0.244 177.230 176.870 0.192 0.000 1.005 78 L CA -0.660 54.025 54.840 -0.258 0.000 0.818 78 L CB 1.703 43.186 42.059 -0.960 0.000 1.259 78 L HN 0.700 nan 8.230 nan 0.000 0.418 79 A N 5.928 128.790 122.820 0.071 0.000 2.290 79 A HA 0.786 5.105 4.320 -0.001 0.000 0.310 79 A C -1.259 176.346 177.584 0.035 0.000 1.202 79 A CA -0.484 51.577 52.037 0.040 0.000 0.837 79 A CB 0.405 19.232 19.000 -0.290 0.000 1.139 79 A HN 0.822 nan 8.150 nan 0.000 0.509 80 W N 2.181 123.429 121.300 -0.087 0.000 3.217 80 W HA 0.570 5.229 4.660 -0.001 0.000 0.323 80 W C -3.424 173.110 176.519 0.025 0.000 1.216 80 W CA -2.713 54.587 57.345 -0.075 0.000 1.194 80 W CB 1.168 30.504 29.460 -0.206 0.000 1.397 80 W HN 0.436 nan 8.180 nan 0.000 0.537 81 P HA 0.077 nan 4.420 nan 0.000 0.281 81 P C 0.665 177.921 177.300 -0.073 0.000 1.286 81 P CA 0.110 63.134 63.100 -0.126 0.000 0.772 81 P CB 1.421 33.014 31.700 -0.179 0.000 0.862 82 S N 2.701 118.145 115.700 -0.428 0.000 2.517 82 S HA 0.470 4.939 4.470 -0.001 0.000 0.214 82 S C 0.700 175.309 174.600 0.015 0.000 0.991 82 S CA -0.153 57.891 58.200 -0.260 0.000 0.906 82 S CB 0.164 63.022 63.200 -0.571 0.000 0.789 82 S HN 0.629 nan 8.310 nan 0.000 0.513 83 A N 0.551 123.283 122.820 -0.147 0.000 2.566 83 A HA 0.716 5.035 4.320 -0.001 0.000 0.297 83 A C -1.693 175.722 177.584 -0.282 0.000 1.059 83 A CA -0.677 51.321 52.037 -0.065 0.000 0.691 83 A CB 0.813 19.797 19.000 -0.026 0.000 1.282 83 A HN 0.248 nan 8.150 nan 0.000 0.401 84 F N 1.290 121.294 119.950 0.090 0.000 2.482 84 F HA 0.645 5.171 4.527 -0.001 0.000 0.331 84 F C 0.455 176.297 175.800 0.070 0.000 1.115 84 F CA -0.171 57.874 58.000 0.075 0.000 0.955 84 F CB 2.546 41.556 39.000 0.015 0.000 1.136 84 F HN 0.492 nan 8.300 nan 0.000 0.452 85 K N 2.011 122.559 120.400 0.246 0.000 2.435 85 K HA 0.853 5.172 4.320 -0.001 0.000 0.251 85 K C -1.682 175.017 176.600 0.165 0.000 0.954 85 K CA -1.053 55.344 56.287 0.184 0.000 0.820 85 K CB 3.202 35.771 32.500 0.115 0.000 1.292 85 K HN 0.330 nan 8.250 nan 0.000 0.436 86 V N 2.479 122.504 119.914 0.184 0.000 2.668 86 V HA 0.324 4.443 4.120 -0.001 0.000 0.304 86 V C -1.296 174.954 176.094 0.260 0.000 1.071 86 V CA -0.763 61.641 62.300 0.174 0.000 0.894 86 V CB 1.916 33.882 31.823 0.238 0.000 1.008 86 V HN 0.751 nan 8.190 nan 0.000 0.425 87 Q N 4.218 124.168 119.800 0.249 0.000 2.345 87 Q HA 0.784 5.123 4.340 -0.001 0.000 0.275 87 Q C -1.876 174.253 176.000 0.215 0.000 1.063 87 Q CA -0.813 55.102 55.803 0.187 0.000 0.819 87 Q CB 3.122 31.924 28.738 0.106 0.000 1.356 87 Q HN 0.532 nan 8.270 nan 0.000 0.418 88 L N 1.377 122.705 121.223 0.175 0.000 2.362 88 L HA 0.571 4.911 4.340 -0.001 0.000 0.271 88 L C -0.780 176.157 176.870 0.113 0.000 1.002 88 L CA -0.357 54.584 54.840 0.170 0.000 0.818 88 L CB 2.040 44.217 42.059 0.195 0.000 1.298 88 L HN 0.537 nan 8.230 nan 0.000 0.420 89 Q N 2.326 122.193 119.800 0.112 0.000 2.271 89 Q HA 0.603 4.942 4.340 -0.001 0.000 0.268 89 Q C -1.823 174.231 176.000 0.090 0.000 1.021 89 Q CA -0.515 55.339 55.803 0.085 0.000 0.802 89 Q CB 1.951 30.731 28.738 0.070 0.000 1.282 89 Q HN 0.588 nan 8.270 nan 0.000 0.431 90 L N 5.276 126.549 121.223 0.083 0.000 2.292 90 L HA 0.520 4.859 4.340 -0.001 0.000 0.284 90 L C -2.133 174.779 176.870 0.070 0.000 1.065 90 L CA -1.970 52.923 54.840 0.089 0.000 0.806 90 L CB 1.048 43.166 42.059 0.098 0.000 1.175 90 L HN 0.476 nan 8.230 nan 0.000 0.431 91 P HA -0.002 nan 4.420 nan 0.000 0.269 91 P C -0.032 177.297 177.300 0.047 0.000 1.209 91 P CA -0.058 63.074 63.100 0.052 0.000 0.776 91 P CB 0.674 32.405 31.700 0.052 0.000 0.876 92 D N 1.522 121.944 120.400 0.036 0.000 2.228 92 D HA -0.198 4.441 4.640 -0.001 0.000 0.203 92 D C 1.522 177.839 176.300 0.030 0.000 0.988 92 D CA 1.212 55.230 54.000 0.030 0.000 0.864 92 D CB -0.159 40.654 40.800 0.021 0.000 0.928 92 D HN 0.417 nan 8.370 nan 0.000 0.469 93 N N 0.345 119.064 118.700 0.032 0.000 2.457 93 N HA -0.118 4.621 4.740 -0.001 0.000 0.180 93 N C -0.026 175.506 175.510 0.036 0.000 1.050 93 N CA 0.435 53.503 53.050 0.030 0.000 0.906 93 N CB -0.180 38.324 38.487 0.028 0.000 0.968 93 N HN 0.102 nan 8.380 nan 0.000 0.445 94 E N 1.233 121.463 120.200 0.050 0.000 2.452 94 E HA -0.011 4.339 4.350 -0.001 0.000 0.261 94 E C 1.485 178.111 176.600 0.044 0.000 0.987 94 E CA -0.016 56.422 56.400 0.064 0.000 0.926 94 E CB 1.589 31.345 29.700 0.093 0.000 0.934 94 E HN 0.188 nan 8.360 nan 0.000 0.452 95 V N 0.048 119.980 119.914 0.030 0.000 2.951 95 V HA 0.126 4.245 4.120 -0.001 0.000 0.255 95 V C 1.029 177.114 176.094 -0.015 0.000 1.088 95 V CA 0.620 62.918 62.300 -0.003 0.000 1.109 95 V CB -0.600 31.205 31.823 -0.029 0.000 0.724 95 V HN 0.537 nan 8.190 nan 0.000 0.471 96 A N 0.727 123.556 122.820 0.015 0.000 2.483 96 A HA 0.493 4.812 4.320 -0.001 0.000 0.238 96 A C 0.135 177.753 177.584 0.058 0.000 1.070 96 A CA 0.097 52.149 52.037 0.024 0.000 0.770 96 A CB 0.068 19.181 19.000 0.188 0.000 1.008 96 A HN 0.721 nan 8.150 nan 0.000 0.497 97 Q N 0.304 120.135 119.800 0.052 0.000 2.423 97 Q HA 0.529 4.869 4.340 -0.001 0.000 0.278 97 Q C -1.188 174.872 176.000 0.099 0.000 1.097 97 Q CA -0.651 55.192 55.803 0.066 0.000 0.809 97 Q CB 2.383 31.141 28.738 0.034 0.000 1.391 97 Q HN 0.715 nan 8.270 nan 0.000 0.428 98 I N 1.171 121.807 120.570 0.110 0.000 2.396 98 I HA 0.007 4.176 4.170 -0.001 0.000 0.289 98 I C 0.864 177.054 176.117 0.121 0.000 1.056 98 I CA 0.416 61.802 61.300 0.144 0.000 1.365 98 I CB 1.159 39.259 38.000 0.167 0.000 1.407 98 I HN 0.699 nan 8.210 nan 0.000 0.509 99 S N 3.638 119.390 115.700 0.087 0.000 2.564 99 S HA 0.120 4.590 4.470 -0.001 0.000 0.231 99 S C 0.208 174.730 174.600 -0.130 0.000 1.067 99 S CA 0.222 58.432 58.200 0.016 0.000 0.908 99 S CB 0.271 63.489 63.200 0.031 0.000 0.809 99 S HN 0.771 nan 8.310 nan 0.000 0.491 100 D N -1.341 118.934 120.400 -0.209 0.000 2.677 100 D HA 0.498 5.138 4.640 -0.001 0.000 0.298 100 D C -1.897 174.114 176.300 -0.482 0.000 1.250 100 D CA -0.345 53.290 54.000 -0.609 0.000 0.888 100 D CB 1.761 42.401 40.800 -0.268 0.000 1.397 100 D HN 0.305 nan 8.370 nan 0.000 0.461 101 Y N -1.485 118.953 120.300 0.230 0.000 2.662 101 Y HA 0.611 5.160 4.550 -0.001 0.000 0.334 101 Y C -1.772 174.421 175.900 0.488 0.000 1.185 101 Y CA -1.250 57.076 58.100 0.377 0.000 1.074 101 Y CB 1.172 39.793 38.460 0.269 0.000 1.330 101 Y HN 0.349 nan 8.280 nan 0.000 0.458 102 Y N 2.705 123.386 120.300 0.634 0.000 2.480 102 Y HA 0.580 5.130 4.550 -0.001 0.000 0.329 102 Y C -3.012 173.126 175.900 0.397 0.000 1.127 102 Y CA -2.106 56.262 58.100 0.448 0.000 1.037 102 Y CB 2.895 41.496 38.460 0.235 0.000 1.320 102 Y HN 0.495 nan 8.280 nan 0.000 0.446 103 P HA 0.386 nan 4.420 nan 0.000 0.276 103 P C -1.091 176.255 177.300 0.076 0.000 1.261 103 P CA -0.158 62.589 63.100 -0.588 0.000 0.800 103 P CB 1.703 33.172 31.700 -0.385 0.000 1.066 104 R N -0.225 120.240 120.500 -0.057 0.000 3.084 104 R HA 0.452 4.791 4.340 -0.001 0.000 0.234 104 R C -0.028 176.289 176.300 0.030 0.000 1.433 104 R CA -1.010 55.136 56.100 0.076 0.000 1.053 104 R CB 0.421 30.813 30.300 0.153 0.000 1.449 104 R HN 0.419 nan 8.270 nan 0.000 0.505 105 N N 1.086 119.798 118.700 0.020 0.000 2.472 105 N HA 0.127 4.866 4.740 -0.001 0.000 0.277 105 N C -0.654 174.874 175.510 0.030 0.000 1.081 105 N CA -0.079 52.979 53.050 0.014 0.000 0.973 105 N CB 1.583 40.064 38.487 -0.010 0.000 1.105 105 N HN 0.523 nan 8.380 nan 0.000 0.470 106 S N 1.024 116.744 115.700 0.033 0.000 2.593 106 S HA 0.549 5.018 4.470 -0.001 0.000 0.297 106 S C 0.243 174.862 174.600 0.031 0.000 1.112 106 S CA -0.932 57.292 58.200 0.041 0.000 1.043 106 S CB 1.013 64.243 63.200 0.050 0.000 1.054 106 S HN 0.394 nan 8.310 nan 0.000 0.516 107 I N 2.716 123.305 120.570 0.031 0.000 2.533 107 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 107 I C 0.138 176.271 176.117 0.025 0.000 1.109 107 I CA -0.023 61.291 61.300 0.023 0.000 1.412 107 I CB 0.211 38.224 38.000 0.021 0.000 1.396 107 I HN 0.615 nan 8.210 nan 0.000 0.543 108 D N 4.825 125.236 120.400 0.018 0.000 2.313 108 D HA 0.313 4.953 4.640 -0.001 0.000 0.247 108 D C 0.288 176.602 176.300 0.022 0.000 1.094 108 D CA 0.065 54.079 54.000 0.024 0.000 0.925 108 D CB 1.713 42.521 40.800 0.014 0.000 1.188 108 D HN 0.580 nan 8.370 nan 0.000 0.430 109 T N -2.319 112.259 114.554 0.040 0.000 2.888 109 T HA 0.734 5.084 4.350 -0.001 0.000 0.288 109 T C -0.559 174.186 174.700 0.074 0.000 1.063 109 T CA -0.966 61.161 62.100 0.045 0.000 1.010 109 T CB 2.487 71.385 68.868 0.050 0.000 1.214 109 T HN 0.511 nan 8.240 nan 0.000 0.533 110 K N 0.046 120.497 120.400 0.084 0.000 2.532 110 K HA 0.582 4.902 4.320 -0.001 0.000 0.265 110 K C -1.332 175.353 176.600 0.142 0.000 0.948 110 K CA -0.897 55.476 56.287 0.144 0.000 0.842 110 K CB 2.522 35.085 32.500 0.105 0.000 1.392 110 K HN 0.777 nan 8.250 nan 0.000 0.436 111 E N 1.685 121.983 120.200 0.163 0.000 2.204 111 E HA 0.243 4.592 4.350 -0.001 0.000 0.276 111 E C -1.766 174.944 176.600 0.183 0.000 0.974 111 E CA -0.864 55.620 56.400 0.140 0.000 0.815 111 E CB 1.186 30.939 29.700 0.087 0.000 1.119 111 E HN 0.566 nan 8.360 nan 0.000 0.393 112 Y N 3.155 123.481 120.300 0.044 0.000 2.376 112 Y HA 0.387 4.936 4.550 -0.001 0.000 0.340 112 Y C -1.121 174.805 175.900 0.043 0.000 0.965 112 Y CA -0.623 57.502 58.100 0.042 0.000 1.078 112 Y CB 1.478 39.950 38.460 0.019 0.000 1.193 112 Y HN 0.515 nan 8.280 nan 0.000 0.452 113 N N 3.746 122.268 118.700 -0.298 0.000 2.448 113 N HA 0.339 5.078 4.740 -0.001 0.000 0.279 113 N C -1.533 173.879 175.510 -0.162 0.000 1.025 113 N CA -0.605 52.368 53.050 -0.128 0.000 0.898 113 N CB 1.595 40.021 38.487 -0.103 0.000 1.303 113 N HN 0.371 nan 8.380 nan 0.000 0.495 114 S N 1.090 116.829 115.700 0.065 0.000 2.442 114 S HA 0.384 4.853 4.470 -0.001 0.000 0.297 114 S C -0.295 174.322 174.600 0.027 0.000 1.131 114 S CA -0.349 57.949 58.200 0.163 0.000 1.092 114 S CB 1.336 64.723 63.200 0.312 0.000 0.998 114 S HN 0.358 nan 8.310 nan 0.000 0.478 115 T N 3.863 118.382 114.554 -0.059 0.000 2.892 115 T HA 0.371 4.720 4.350 -0.001 0.000 0.311 115 T C -0.961 173.655 174.700 -0.140 0.000 1.033 115 T CA -0.395 61.648 62.100 -0.095 0.000 0.991 115 T CB 0.496 69.301 68.868 -0.104 0.000 0.981 115 T HN 0.370 nan 8.240 nan 0.000 0.457 116 L N 4.028 125.164 121.223 -0.144 0.000 2.287 116 L HA 0.785 5.125 4.340 -0.001 0.000 0.287 116 L C -0.136 176.556 176.870 -0.297 0.000 1.022 116 L CA 0.135 54.841 54.840 -0.223 0.000 0.814 116 L CB 1.528 43.447 42.059 -0.233 0.000 1.217 116 L HN 0.568 nan 8.230 nan 0.000 0.420 117 T N 4.387 118.762 114.554 -0.299 0.000 2.886 117 T HA 0.530 4.879 4.350 -0.001 0.000 0.292 117 T C -1.059 173.517 174.700 -0.207 0.000 1.012 117 T CA -0.246 61.701 62.100 -0.254 0.000 0.982 117 T CB 0.422 69.219 68.868 -0.118 0.000 1.018 117 T HN 0.455 nan 8.240 nan 0.000 0.451 118 Y N 1.645 121.934 120.300 -0.019 0.000 2.419 118 Y HA 0.668 5.218 4.550 -0.000 0.000 0.328 118 Y C 1.039 176.923 175.900 -0.026 0.000 1.162 118 Y CA -1.016 57.066 58.100 -0.029 0.000 1.174 118 Y CB 2.345 40.806 38.460 0.002 0.000 1.228 118 Y HN 0.898 nan 8.280 nan 0.000 0.473 119 G N 1.925 110.791 108.800 0.110 0.000 2.753 119 G HA2 0.599 4.559 3.960 -0.001 0.000 0.297 119 G HA3 0.599 4.559 3.960 -0.001 0.000 0.297 119 G C -2.335 172.519 174.900 -0.077 0.000 1.430 119 G CA -0.426 44.699 45.100 0.042 0.000 1.040 119 G HN 0.328 nan 8.290 nan 0.000 0.530 120 F N 2.190 122.158 119.950 0.031 0.000 2.556 120 F HA 0.630 5.157 4.527 -0.001 0.000 0.314 120 F C -0.323 175.483 175.800 0.010 0.000 1.106 120 F CA -0.976 57.031 58.000 0.012 0.000 0.911 120 F CB 2.787 41.788 39.000 0.002 0.000 1.190 120 F HN 0.581 nan 8.300 nan 0.000 0.448 121 N N 1.817 120.686 118.700 0.281 0.000 2.371 121 N HA 0.591 5.330 4.740 -0.001 0.000 0.280 121 N C -1.047 174.543 175.510 0.133 0.000 1.084 121 N CA -0.557 52.585 53.050 0.153 0.000 0.892 121 N CB 1.880 40.418 38.487 0.085 0.000 1.653 121 N HN 0.710 nan 8.380 nan 0.000 0.480 122 G N 0.499 109.351 108.800 0.086 0.000 2.971 122 G HA2 0.637 4.596 3.960 -0.001 0.000 0.235 122 G HA3 0.637 4.596 3.960 -0.001 0.000 0.235 122 G C -0.935 173.988 174.900 0.039 0.000 1.351 122 G CA -0.539 44.597 45.100 0.060 0.000 1.039 122 G HN 0.854 nan 8.290 nan 0.000 0.563 123 N N -3.353 115.363 118.700 0.027 0.000 3.533 123 N HA 0.436 5.176 4.740 -0.001 0.000 0.229 123 N C -2.024 173.494 175.510 0.013 0.000 1.418 123 N CA -0.368 52.694 53.050 0.019 0.000 0.880 123 N CB 1.618 40.117 38.487 0.020 0.000 1.415 123 N HN 0.552 nan 8.380 nan 0.000 0.491 124 V N 0.855 120.775 119.914 0.010 0.000 2.752 124 V HA 0.623 4.742 4.120 -0.001 0.000 0.302 124 V C -0.753 175.345 176.094 0.006 0.000 1.133 124 V CA -0.543 61.761 62.300 0.007 0.000 0.919 124 V CB 1.535 33.361 31.823 0.005 0.000 1.026 124 V HN 0.890 nan 8.190 nan 0.000 0.429 125 T N 0.281 114.839 114.554 0.006 0.000 2.912 125 T HA 0.901 5.250 4.350 -0.001 0.000 0.288 125 T C -0.044 174.658 174.700 0.004 0.000 1.030 125 T CA -0.560 61.543 62.100 0.005 0.000 1.020 125 T CB 2.205 71.076 68.868 0.005 0.000 1.056 125 T HN 1.340 nan 8.240 nan 0.000 0.480 126 G N 2.074 110.876 108.800 0.003 0.000 2.029 126 G HA2 0.473 4.432 3.960 -0.001 0.000 0.293 126 G HA3 0.473 4.432 3.960 -0.001 0.000 0.293 126 G C -0.965 173.936 174.900 0.002 0.000 1.362 126 G CA -0.944 44.157 45.100 0.002 0.000 1.226 126 G HN 0.970 nan 8.290 nan 0.000 0.599 127 D N 1.040 121.441 120.400 0.002 0.000 2.363 127 D HA 0.203 4.843 4.640 -0.001 0.000 0.240 127 D C 1.003 177.304 176.300 0.001 0.000 1.236 127 D CA -0.399 53.602 54.000 0.002 0.000 0.927 127 D CB 1.009 41.810 40.800 0.002 0.000 1.150 127 D HN 0.320 nan 8.370 nan 0.000 0.458 128 D N -1.398 119.003 120.400 0.001 0.000 2.368 128 D HA -0.105 4.534 4.640 -0.001 0.000 0.250 128 D C 0.712 177.013 176.300 0.001 0.000 1.142 128 D CA 0.316 54.316 54.000 0.001 0.000 0.925 128 D CB -1.018 39.783 40.800 0.001 0.000 0.896 128 D HN 0.445 nan 8.370 nan 0.000 0.525 129 T N -5.622 108.933 114.554 0.001 0.000 3.132 129 T HA 0.482 4.831 4.350 -0.001 0.000 0.274 129 T C 1.527 176.227 174.700 0.001 0.000 1.011 129 T CA -0.006 62.095 62.100 0.001 0.000 0.899 129 T CB 0.303 69.171 68.868 0.001 0.000 1.089 129 T HN 0.267 nan 8.240 nan 0.000 0.543 130 G N 1.984 110.785 108.800 0.001 0.000 2.199 130 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 130 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 130 G C 0.028 174.929 174.900 0.001 0.000 0.982 130 G CA 0.278 45.378 45.100 0.001 0.000 0.632 130 G HN 0.883 nan 8.290 nan 0.000 0.529 131 K N 1.037 121.438 120.400 0.001 0.000 2.412 131 K HA 0.451 4.771 4.320 -0.001 0.000 0.281 131 K C 0.317 176.918 176.600 0.002 0.000 1.027 131 K CA -0.419 55.868 56.287 0.001 0.000 0.989 131 K CB 0.150 32.651 32.500 0.002 0.000 0.935 131 K HN 0.105 nan 8.250 nan 0.000 0.475 132 I N 2.443 123.014 120.570 0.002 0.000 2.750 132 I HA 0.516 4.686 4.170 -0.001 0.000 0.308 132 I C 0.655 176.773 176.117 0.003 0.000 1.016 132 I CA -0.582 60.719 61.300 0.002 0.000 1.098 132 I CB 1.371 39.372 38.000 0.002 0.000 1.279 132 I HN 0.870 nan 8.210 nan 0.000 0.454 133 G N 1.388 110.191 108.800 0.004 0.000 2.690 133 G HA2 0.717 4.676 3.960 -0.001 0.000 0.293 133 G HA3 0.717 4.676 3.960 -0.001 0.000 0.293 133 G C -1.136 173.768 174.900 0.006 0.000 1.399 133 G CA -0.616 44.487 45.100 0.005 0.000 0.890 133 G HN 0.877 nan 8.290 nan 0.000 0.485 134 G N -1.281 107.524 108.800 0.008 0.000 2.605 134 G HA2 0.776 4.736 3.960 -0.001 0.000 0.296 134 G HA3 0.776 4.736 3.960 -0.001 0.000 0.296 134 G C -2.001 172.908 174.900 0.014 0.000 1.304 134 G CA -0.764 44.342 45.100 0.010 0.000 0.941 134 G HN 1.257 nan 8.290 nan 0.000 0.475 135 L N 0.253 121.487 121.223 0.019 0.000 2.588 135 L HA 0.675 5.014 4.340 -0.001 0.000 0.263 135 L C -1.505 175.389 176.870 0.039 0.000 0.935 135 L CA -0.462 54.394 54.840 0.025 0.000 0.891 135 L CB 1.694 43.766 42.059 0.022 0.000 1.318 135 L HN 0.501 nan 8.230 nan 0.000 0.409 136 I N 4.412 125.012 120.570 0.050 0.000 2.500 136 I HA 0.732 4.901 4.170 -0.001 0.000 0.286 136 I C 0.035 176.208 176.117 0.093 0.000 1.063 136 I CA -0.406 60.946 61.300 0.086 0.000 1.062 136 I CB 2.025 40.077 38.000 0.087 0.000 1.223 136 I HN 0.749 nan 8.210 nan 0.000 0.435 137 G N 3.897 112.758 108.800 0.103 0.000 2.619 137 G HA2 0.868 4.827 3.960 -0.001 0.000 0.296 137 G HA3 0.868 4.827 3.960 -0.001 0.000 0.296 137 G C -1.507 173.370 174.900 -0.038 0.000 1.334 137 G CA -0.496 44.626 45.100 0.036 0.000 0.934 137 G HN 0.708 nan 8.290 nan 0.000 0.476 138 A N 0.240 122.942 122.820 -0.198 0.000 2.389 138 A HA 0.977 5.297 4.320 -0.001 0.000 0.293 138 A C -0.525 176.901 177.584 -0.263 0.000 1.186 138 A CA -0.595 51.154 52.037 -0.480 0.000 0.828 138 A CB 1.886 20.415 19.000 -0.785 0.000 1.369 138 A HN 1.657 nan 8.150 nan 0.000 0.446 139 N N -2.387 116.159 118.700 -0.257 0.000 2.815 139 N HA 0.533 5.273 4.740 -0.001 0.000 0.253 139 N C -1.685 173.799 175.510 -0.043 0.000 1.202 139 N CA -0.524 52.458 53.050 -0.114 0.000 0.925 139 N CB 1.364 39.807 38.487 -0.072 0.000 1.622 139 N HN 0.571 nan 8.380 nan 0.000 0.497 140 V N -0.276 119.637 119.914 -0.002 0.000 3.114 140 V HA 0.942 5.061 4.120 -0.001 0.000 0.308 140 V C -0.927 175.166 176.094 -0.001 0.000 1.168 140 V CA -0.539 61.798 62.300 0.062 0.000 1.015 140 V CB 1.966 33.863 31.823 0.122 0.000 1.050 140 V HN 1.183 nan 8.190 nan 0.000 0.433 141 S N 1.914 117.593 115.700 -0.035 0.000 2.560 141 S HA 0.704 5.173 4.470 -0.001 0.000 0.283 141 S C -1.475 173.056 174.600 -0.115 0.000 1.141 141 S CA -0.684 57.476 58.200 -0.068 0.000 0.902 141 S CB 1.177 64.337 63.200 -0.067 0.000 1.104 141 S HN 0.586 nan 8.310 nan 0.000 0.454 142 I N 2.365 122.855 120.570 -0.132 0.000 2.382 142 I HA 0.639 4.808 4.170 -0.001 0.000 0.285 142 I C 0.586 176.504 176.117 -0.332 0.000 1.007 142 I CA -0.615 60.558 61.300 -0.211 0.000 1.142 142 I CB 1.665 39.562 38.000 -0.172 0.000 1.289 142 I HN 0.918 nan 8.210 nan 0.000 0.453 143 G N 4.903 113.488 108.800 -0.358 0.000 2.420 143 G HA2 0.650 4.609 3.960 -0.001 0.000 0.331 143 G HA3 0.650 4.609 3.960 -0.001 0.000 0.331 143 G C -1.067 173.551 174.900 -0.471 0.000 1.168 143 G CA -0.312 44.571 45.100 -0.361 0.000 0.936 143 G HN 0.543 nan 8.290 nan 0.000 0.479 144 H N 0.022 119.026 119.070 -0.110 0.000 2.679 144 H HA 0.567 5.122 4.556 -0.001 0.000 0.360 144 H C -0.777 174.403 175.328 -0.247 0.000 1.105 144 H CA -0.399 55.508 56.048 -0.234 0.000 1.196 144 H CB 2.335 31.995 29.762 -0.170 0.000 1.636 144 H HN 0.391 nan 8.280 nan 0.000 0.531 145 T N 3.361 117.779 114.554 -0.228 0.000 2.841 145 T HA 0.278 4.628 4.350 -0.001 0.000 0.285 145 T C -0.503 174.072 174.700 -0.209 0.000 0.991 145 T CA -0.602 61.400 62.100 -0.163 0.000 0.966 145 T CB 1.519 70.316 68.868 -0.120 0.000 0.962 145 T HN 0.177 nan 8.240 nan 0.000 0.438 146 L N 4.028 125.207 121.223 -0.074 0.000 2.307 146 L HA 0.643 4.982 4.340 -0.001 0.000 0.284 146 L C -0.740 176.178 176.870 0.080 0.000 1.023 146 L CA -0.217 54.656 54.840 0.056 0.000 0.810 146 L CB 0.795 42.966 42.059 0.187 0.000 1.231 146 L HN 0.515 nan 8.230 nan 0.000 0.423 147 K N 5.458 125.934 120.400 0.126 0.000 2.378 147 K HA 0.695 5.015 4.320 -0.001 0.000 0.252 147 K C -1.849 174.846 176.600 0.159 0.000 0.931 147 K CA -0.631 55.658 56.287 0.003 0.000 0.794 147 K CB 2.286 34.776 32.500 -0.018 0.000 1.181 147 K HN 0.554 nan 8.250 nan 0.000 0.425 148 Y N -2.539 117.765 120.300 0.007 0.000 2.662 148 Y HA 0.455 5.004 4.550 -0.001 0.000 0.334 148 Y C -1.246 174.657 175.900 0.004 0.000 1.185 148 Y CA -1.473 56.633 58.100 0.010 0.000 1.074 148 Y CB 0.420 38.888 38.460 0.014 0.000 1.330 148 Y HN 0.146 nan 8.280 nan 0.000 0.458 149 V N 2.391 122.385 119.914 0.134 0.000 2.539 149 V HA 0.458 4.577 4.120 -0.001 0.000 0.292 149 V C -0.702 175.462 176.094 0.117 0.000 1.045 149 V CA -0.760 61.577 62.300 0.061 0.000 0.945 149 V CB 1.473 33.327 31.823 0.052 0.000 0.993 149 V HN 0.784 nan 8.190 nan 0.000 0.464 150 Q N 4.952 124.789 119.800 0.061 0.000 2.347 150 Q HA 0.400 4.739 4.340 -0.001 0.000 0.265 150 Q C -2.635 173.377 176.000 0.019 0.000 1.024 150 Q CA -1.635 54.204 55.803 0.061 0.000 0.731 150 Q CB 2.142 30.913 28.738 0.057 0.000 1.245 150 Q HN 0.572 nan 8.270 nan 0.000 0.472 151 P HA 0.077 nan 4.420 nan 0.000 0.275 151 P C -0.286 177.011 177.300 -0.005 0.000 1.228 151 P CA -0.211 62.912 63.100 0.038 0.000 0.786 151 P CB 1.287 33.028 31.700 0.068 0.000 0.927 152 D N 0.762 121.184 120.400 0.037 0.000 2.133 152 D HA -0.076 4.563 4.640 -0.001 0.000 0.195 152 D C 0.189 176.369 176.300 -0.200 0.000 0.997 152 D CA 1.608 55.582 54.000 -0.044 0.000 0.840 152 D CB -0.238 40.694 40.800 0.221 0.000 0.947 152 D HN 0.390 nan 8.370 nan 0.000 0.452 153 F N -0.310 119.606 119.950 -0.056 0.000 2.540 153 F HA 0.363 4.889 4.527 -0.001 0.000 0.317 153 F C 0.380 176.174 175.800 -0.010 0.000 1.104 153 F CA -1.099 56.890 58.000 -0.017 0.000 0.913 153 F CB 1.900 40.936 39.000 0.060 0.000 1.170 153 F HN -0.566 nan 8.300 nan 0.000 0.450 154 K N 1.545 122.034 120.400 0.149 0.000 2.156 154 K HA 0.443 4.762 4.320 -0.001 0.000 0.271 154 K C -0.754 175.916 176.600 0.116 0.000 0.995 154 K CA -0.601 55.746 56.287 0.101 0.000 0.890 154 K CB 1.561 34.092 32.500 0.050 0.000 1.073 154 K HN 0.503 nan 8.250 nan 0.000 0.454 155 T N 4.054 118.673 114.554 0.108 0.000 2.738 155 T HA 0.390 4.739 4.350 -0.001 0.000 0.298 155 T C 0.061 174.826 174.700 0.108 0.000 0.962 155 T CA -0.393 61.781 62.100 0.124 0.000 0.972 155 T CB 0.028 69.002 68.868 0.176 0.000 0.928 155 T HN 0.328 nan 8.240 nan 0.000 0.474 156 I N 3.628 124.250 120.570 0.086 0.000 2.474 156 I HA 0.401 4.570 4.170 -0.001 0.000 0.294 156 I C -0.534 175.558 176.117 -0.041 0.000 1.005 156 I CA -1.236 60.081 61.300 0.027 0.000 1.113 156 I CB 2.055 40.049 38.000 -0.010 0.000 1.289 156 I HN 0.377 nan 8.210 nan 0.000 0.436 157 L N 6.730 127.869 121.223 -0.139 0.000 2.260 157 L HA 0.348 4.687 4.340 -0.001 0.000 0.289 157 L C 0.179 176.785 176.870 -0.441 0.000 1.057 157 L CA 0.256 54.800 54.840 -0.495 0.000 0.811 157 L CB 0.336 42.137 42.059 -0.430 0.000 1.184 157 L HN 0.484 nan 8.230 nan 0.000 0.429 158 E N 2.815 122.705 120.200 -0.518 0.000 2.374 158 E HA 0.135 4.485 4.350 -0.001 0.000 0.260 158 E C -0.146 176.220 176.600 -0.391 0.000 1.101 158 E CA -0.422 55.764 56.400 -0.356 0.000 0.907 158 E CB 0.670 30.195 29.700 -0.291 0.000 1.014 158 E HN 0.669 nan 8.360 nan 0.000 0.427 159 S N 3.750 119.292 115.700 -0.263 0.000 2.670 159 S HA 0.049 4.519 4.470 -0.001 0.000 0.308 159 S C -1.684 172.756 174.600 -0.267 0.000 1.232 159 S CA -0.716 57.345 58.200 -0.233 0.000 1.126 159 S CB -0.300 62.813 63.200 -0.145 0.000 0.897 159 S HN 0.347 nan 8.310 nan 0.000 0.508 160 P HA 0.479 nan 4.420 nan 0.000 0.285 160 P C -0.328 176.894 177.300 -0.131 0.000 1.280 160 P CA -0.541 62.377 63.100 -0.303 0.000 0.862 160 P CB 1.531 32.894 31.700 -0.563 0.000 1.153 161 T N -3.049 111.462 114.554 -0.071 0.000 2.724 161 T HA 0.316 4.665 4.350 -0.001 0.000 0.274 161 T C 0.629 175.348 174.700 0.031 0.000 0.984 161 T CA -0.466 61.626 62.100 -0.014 0.000 1.024 161 T CB 0.529 69.386 68.868 -0.018 0.000 1.320 161 T HN 0.402 nan 8.240 nan 0.000 0.555 162 D N -0.620 119.803 120.400 0.039 0.000 2.349 162 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 162 D C 0.941 177.275 176.300 0.058 0.000 1.029 162 D CA 0.084 54.120 54.000 0.058 0.000 0.879 162 D CB 0.105 40.931 40.800 0.044 0.000 0.906 162 D HN 0.354 nan 8.370 nan 0.000 0.528 163 K N -0.004 120.422 120.400 0.043 0.000 2.474 163 K HA 0.138 4.458 4.320 -0.001 0.000 0.204 163 K C 0.487 177.113 176.600 0.043 0.000 1.220 163 K CA 0.279 56.594 56.287 0.047 0.000 0.966 163 K CB 1.408 33.929 32.500 0.035 0.000 1.049 163 K HN 0.392 nan 8.250 nan 0.000 0.554 164 K N -0.193 120.216 120.400 0.015 0.000 2.523 164 K HA 0.585 4.905 4.320 -0.001 0.000 0.257 164 K C -1.172 175.382 176.600 -0.077 0.000 0.932 164 K CA -0.834 55.449 56.287 -0.007 0.000 0.812 164 K CB 2.658 35.149 32.500 -0.014 0.000 1.326 164 K HN -0.183 nan 8.250 nan 0.000 0.433 165 V N 0.382 120.232 119.914 -0.106 0.000 3.114 165 V HA 0.928 5.047 4.120 -0.001 0.000 0.308 165 V C -1.212 174.687 176.094 -0.325 0.000 1.168 165 V CA 0.136 62.250 62.300 -0.310 0.000 1.015 165 V CB 2.129 33.760 31.823 -0.319 0.000 1.050 165 V HN 1.163 nan 8.190 nan 0.000 0.433 166 G N 2.775 111.196 108.800 -0.631 0.000 2.547 166 G HA2 0.529 4.488 3.960 -0.001 0.000 0.291 166 G HA3 0.529 4.488 3.960 -0.001 0.000 0.291 166 G C -2.143 172.360 174.900 -0.662 0.000 1.471 166 G CA -0.555 44.305 45.100 -0.399 0.000 0.798 166 G HN 0.745 nan 8.290 nan 0.000 0.504 167 W N 0.420 121.513 121.300 -0.346 0.000 2.950 167 W HA 0.585 5.244 4.660 -0.001 0.000 0.340 167 W C -0.442 175.925 176.519 -0.253 0.000 1.139 167 W CA -0.863 56.197 57.345 -0.475 0.000 1.188 167 W CB 2.768 31.509 29.460 -1.198 0.000 1.426 167 W HN 0.705 nan 8.180 nan 0.000 0.531 168 K N 0.281 120.703 120.400 0.038 0.000 2.471 168 K HA 0.641 4.961 4.320 -0.001 0.000 0.252 168 K C -1.495 175.153 176.600 0.080 0.000 0.938 168 K CA -0.802 55.525 56.287 0.065 0.000 0.796 168 K CB 2.057 34.572 32.500 0.026 0.000 1.161 168 K HN 0.143 nan 8.250 nan 0.000 0.425 169 V N 5.294 125.262 119.914 0.091 0.000 2.294 169 V HA 0.297 4.416 4.120 -0.001 0.000 0.272 169 V C 0.025 176.299 176.094 0.299 0.000 1.027 169 V CA -0.695 61.639 62.300 0.057 0.000 0.823 169 V CB 0.154 31.709 31.823 -0.446 0.000 1.030 169 V HN 0.806 nan 8.190 nan 0.000 0.457 170 I N 1.275 122.010 120.570 0.275 0.000 2.498 170 I HA 0.631 4.801 4.170 -0.001 0.000 0.301 170 I C -0.230 175.976 176.117 0.150 0.000 0.984 170 I CA -0.724 60.730 61.300 0.257 0.000 1.204 170 I CB 1.337 39.408 38.000 0.117 0.000 1.362 170 I HN 0.442 nan 8.210 nan 0.000 0.471 171 F N 5.270 125.123 119.950 -0.161 0.000 2.538 171 F HA 0.171 4.698 4.527 -0.001 0.000 0.371 171 F C 0.796 176.450 175.800 -0.243 0.000 1.087 171 F CA 0.350 57.967 58.000 -0.638 0.000 1.250 171 F CB 0.558 39.443 39.000 -0.192 0.000 1.110 171 F HN 0.776 nan 8.300 nan 0.000 0.570 172 N N 3.211 121.318 118.700 -0.989 0.000 2.531 172 N HA 0.143 4.883 4.740 -0.001 0.000 0.223 172 N C -1.085 174.009 175.510 -0.694 0.000 1.023 172 N CA 0.858 53.581 53.050 -0.545 0.000 1.124 172 N CB 0.077 38.362 38.487 -0.337 0.000 1.427 172 N HN 0.787 nan 8.380 nan 0.000 0.558 173 N N -0.903 117.290 118.700 -0.845 0.000 2.825 173 N HA 0.368 5.108 4.740 -0.001 0.000 0.253 173 N C -1.609 173.667 175.510 -0.391 0.000 1.426 173 N CA -0.741 52.024 53.050 -0.476 0.000 0.851 173 N CB 1.629 40.035 38.487 -0.134 0.000 1.470 173 N HN 0.248 nan 8.380 nan 0.000 0.517 174 M N 0.724 120.304 119.600 -0.033 0.000 2.414 174 M HA 0.414 4.894 4.480 -0.001 0.000 0.287 174 M C -1.814 174.535 176.300 0.082 0.000 1.181 174 M CA -0.809 54.526 55.300 0.058 0.000 0.933 174 M CB 2.015 34.755 32.600 0.234 0.000 1.732 174 M HN 0.413 nan 8.290 nan 0.000 0.486 175 V N 3.763 123.717 119.914 0.065 0.000 2.614 175 V HA 0.260 4.380 4.120 -0.001 0.000 0.291 175 V C 0.045 176.215 176.094 0.126 0.000 1.049 175 V CA -0.354 61.988 62.300 0.070 0.000 1.038 175 V CB 1.031 32.888 31.823 0.056 0.000 0.980 175 V HN 0.772 nan 8.190 nan 0.000 0.481 176 N N 3.858 122.671 118.700 0.188 0.000 2.564 176 N HA 0.215 4.954 4.740 -0.001 0.000 0.248 176 N C -0.014 175.539 175.510 0.071 0.000 0.986 176 N CA -0.406 52.726 53.050 0.137 0.000 0.921 176 N CB 0.837 39.418 38.487 0.156 0.000 1.136 176 N HN 0.740 nan 8.380 nan 0.000 0.509 177 Q N 2.689 122.520 119.800 0.052 0.000 2.435 177 Q HA -0.308 4.031 4.340 -0.001 0.000 0.312 177 Q C -0.349 175.817 176.000 0.277 0.000 1.333 177 Q CA 0.995 56.842 55.803 0.072 0.000 0.883 177 Q CB -1.729 26.967 28.738 -0.069 0.000 1.170 177 Q HN 0.910 nan 8.270 nan 0.000 0.443 178 N N -4.295 114.559 118.700 0.256 0.000 2.980 178 N HA -0.194 4.545 4.740 -0.001 0.000 0.219 178 N C -0.555 175.160 175.510 0.342 0.000 0.883 178 N CA 1.152 54.363 53.050 0.269 0.000 1.018 178 N CB -0.627 38.001 38.487 0.235 0.000 1.041 178 N HN 0.458 nan 8.380 nan 0.000 0.592 179 W N 0.728 122.034 121.300 0.010 0.000 2.367 179 W HA 0.714 5.374 4.660 -0.001 0.000 0.369 179 W C 1.278 177.666 176.519 -0.218 0.000 1.276 179 W CA 0.859 58.185 57.345 -0.031 0.000 1.415 179 W CB -0.397 29.126 29.460 0.105 0.000 1.306 179 W HN 0.212 nan 8.180 nan 0.000 0.669 180 G N 0.533 109.168 108.800 -0.275 0.000 2.481 180 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.230 180 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.230 180 G C -2.293 172.404 174.900 -0.340 0.000 1.210 180 G CA -0.590 44.037 45.100 -0.789 0.000 0.936 180 G HN 0.542 nan 8.290 nan 0.000 0.583 181 P HA 0.555 nan 4.420 nan 0.000 0.274 181 P C -1.276 175.822 177.300 -0.336 0.000 1.237 181 P CA 0.052 63.004 63.100 -0.248 0.000 0.793 181 P CB 0.461 32.102 31.700 -0.099 0.000 0.977 182 Y N 0.450 120.765 120.300 0.024 0.000 2.457 182 Y HA 0.407 4.956 4.550 -0.001 0.000 0.333 182 Y C 0.893 176.838 175.900 0.075 0.000 1.119 182 Y CA -0.240 57.872 58.100 0.020 0.000 1.143 182 Y CB 1.315 39.734 38.460 -0.068 0.000 1.230 182 Y HN 0.436 nan 8.280 nan 0.000 0.469 183 D N -0.897 119.675 120.400 0.287 0.000 2.758 183 D HA 0.332 4.971 4.640 -0.001 0.000 0.279 183 D C 0.371 176.843 176.300 0.287 0.000 1.111 183 D CA -0.845 53.369 54.000 0.357 0.000 1.109 183 D CB 0.676 41.628 40.800 0.253 0.000 1.428 183 D HN 0.383 nan 8.370 nan 0.000 0.586 184 R N -0.679 120.024 120.500 0.339 0.000 2.237 184 R HA 0.004 4.343 4.340 -0.001 0.000 0.219 184 R C -0.072 176.379 176.300 0.252 0.000 1.080 184 R CA 1.033 57.308 56.100 0.292 0.000 0.995 184 R CB -0.106 30.384 30.300 0.316 0.000 0.875 184 R HN 0.461 nan 8.270 nan 0.000 0.462 185 D N -0.237 120.302 120.400 0.233 0.000 2.433 185 D HA 0.069 4.708 4.640 -0.001 0.000 0.211 185 D C -0.225 176.247 176.300 0.287 0.000 1.114 185 D CA 0.098 54.231 54.000 0.221 0.000 0.837 185 D CB 0.555 41.450 40.800 0.158 0.000 0.984 185 D HN -0.110 nan 8.370 nan 0.000 0.505 186 S N 1.170 117.051 115.700 0.301 0.000 2.575 186 S HA -0.011 4.459 4.470 -0.001 0.000 0.295 186 S C -0.344 174.515 174.600 0.432 0.000 1.267 186 S CA 0.088 58.491 58.200 0.339 0.000 1.074 186 S CB 0.767 64.196 63.200 0.381 0.000 0.829 186 S HN 0.306 nan 8.310 nan 0.000 0.497 187 W N 4.497 125.896 121.300 0.164 0.000 3.097 187 W HA 0.327 4.987 4.660 -0.001 0.000 0.335 187 W C -1.308 175.299 176.519 0.146 0.000 1.114 187 W CA -0.623 56.807 57.345 0.141 0.000 1.231 187 W CB 1.504 31.028 29.460 0.107 0.000 1.388 187 W HN 0.556 nan 8.180 nan 0.000 0.485 188 N N 6.130 124.504 118.700 -0.543 0.000 2.354 188 N HA 0.334 5.074 4.740 -0.001 0.000 0.287 188 N C -2.113 173.087 175.510 -0.517 0.000 1.016 188 N CA -1.737 51.143 53.050 -0.283 0.000 0.871 188 N CB 2.906 41.350 38.487 -0.071 0.000 1.299 188 N HN 0.003 nan 8.380 nan 0.000 0.482 189 P HA -0.142 nan 4.420 nan 0.000 0.216 189 P C 1.234 178.432 177.300 -0.170 0.000 1.150 189 P CA 0.962 64.047 63.100 -0.026 0.000 0.843 189 P CB 0.578 32.304 31.700 0.043 0.000 0.787 190 V N -2.337 117.400 119.914 -0.295 0.000 2.300 190 V HA -0.156 3.963 4.120 -0.001 0.000 0.241 190 V C 1.855 177.564 176.094 -0.643 0.000 1.034 190 V CA 1.696 63.684 62.300 -0.519 0.000 1.021 190 V CB -1.313 30.044 31.823 -0.776 0.000 0.662 190 V HN 0.009 nan 8.190 nan 0.000 0.458 191 Y N 0.586 120.745 120.300 -0.236 0.000 2.462 191 Y HA 0.513 5.062 4.550 -0.001 0.000 0.261 191 Y C 1.674 177.320 175.900 -0.422 0.000 1.146 191 Y CA 0.315 58.267 58.100 -0.246 0.000 1.283 191 Y CB -0.365 38.006 38.460 -0.149 0.000 1.090 191 Y HN 0.368 nan 8.280 nan 0.000 0.526 192 G N 1.056 109.420 108.800 -0.727 0.000 2.527 192 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.268 192 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.268 192 G C -0.300 174.137 174.900 -0.771 0.000 1.175 192 G CA -0.069 44.067 45.100 -1.607 0.000 0.962 192 G HN 0.342 nan 8.290 nan 0.000 0.560 193 N N 1.698 120.235 118.700 -0.272 0.000 2.408 193 N HA 0.329 5.069 4.740 -0.001 0.000 0.257 193 N C 1.035 176.548 175.510 0.004 0.000 1.064 193 N CA 0.134 53.219 53.050 0.059 0.000 0.952 193 N CB 0.978 39.673 38.487 0.346 0.000 1.093 193 N HN 0.619 nan 8.380 nan 0.000 0.490 194 Q N 3.740 123.357 119.800 -0.305 0.000 2.280 194 Q HA 0.133 4.473 4.340 -0.001 0.000 0.202 194 Q C 1.670 177.230 176.000 -0.733 0.000 0.903 194 Q CA -0.323 55.187 55.803 -0.489 0.000 0.948 194 Q CB 0.652 28.961 28.738 -0.716 0.000 1.058 194 Q HN 0.625 nan 8.270 nan 0.000 0.493 195 L N -0.058 120.746 121.223 -0.698 0.000 2.026 195 L HA -0.257 4.082 4.340 -0.001 0.000 0.231 195 L C 0.722 176.945 176.870 -1.079 0.000 1.095 195 L CA 1.886 56.155 54.840 -0.953 0.000 0.810 195 L CB -0.051 41.261 42.059 -1.246 0.000 0.909 195 L HN 0.335 nan 8.230 nan 0.000 0.444 196 F N -1.610 117.863 119.950 -0.796 0.000 2.708 196 F HA 0.279 4.805 4.527 -0.001 0.000 0.300 196 F C 0.753 176.520 175.800 -0.055 0.000 1.118 196 F CA -0.311 57.427 58.000 -0.437 0.000 1.307 196 F CB -0.094 38.565 39.000 -0.569 0.000 0.986 196 F HN 0.006 nan 8.300 nan 0.000 0.522 197 M N 1.645 121.250 119.600 0.008 0.000 2.143 197 M HA 0.107 4.587 4.480 -0.001 0.000 0.348 197 M C 1.440 177.622 176.300 -0.196 0.000 1.375 197 M CA 0.109 55.363 55.300 -0.076 0.000 1.124 197 M CB 0.898 33.414 32.600 -0.139 0.000 1.669 197 M HN 0.260 nan 8.290 nan 0.000 0.469 198 K N 3.059 123.337 120.400 -0.203 0.000 2.001 198 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 198 K C 0.271 176.727 176.600 -0.241 0.000 1.048 198 K CA 1.625 57.797 56.287 -0.191 0.000 0.932 198 K CB 0.167 32.573 32.500 -0.156 0.000 0.715 198 K HN 0.805 nan 8.250 nan 0.000 0.437 199 T N -2.401 112.004 114.554 -0.248 0.000 2.893 199 T HA 0.381 4.731 4.350 -0.001 0.000 0.291 199 T C 0.500 175.177 174.700 -0.038 0.000 1.028 199 T CA -0.979 61.036 62.100 -0.142 0.000 0.995 199 T CB 2.070 70.927 68.868 -0.017 0.000 1.051 199 T HN 0.104 nan 8.240 nan 0.000 0.470 200 R N 1.423 121.892 120.500 -0.053 0.000 2.092 200 R HA 0.014 4.353 4.340 -0.001 0.000 0.231 200 R C 0.274 176.833 176.300 0.431 0.000 1.119 200 R CA 1.753 57.841 56.100 -0.020 0.000 0.970 200 R CB -0.198 29.907 30.300 -0.324 0.000 0.864 200 R HN 0.886 nan 8.270 nan 0.000 0.440 201 N N -1.314 117.646 118.700 0.434 0.000 2.595 201 N HA 0.109 4.848 4.740 -0.001 0.000 0.291 201 N C -0.241 175.491 175.510 0.371 0.000 1.706 201 N CA -0.175 53.169 53.050 0.489 0.000 0.867 201 N CB 0.606 39.303 38.487 0.349 0.000 1.414 201 N HN 0.028 nan 8.380 nan 0.000 0.492 202 G N -0.549 108.520 108.800 0.449 0.000 2.699 202 G HA2 0.178 4.137 3.960 -0.001 0.000 0.246 202 G HA3 0.178 4.137 3.960 -0.001 0.000 0.246 202 G C 0.544 175.542 174.900 0.163 0.000 1.219 202 G CA -0.195 45.057 45.100 0.253 0.000 0.866 202 G HN 0.247 nan 8.290 nan 0.000 0.572 203 S N -0.452 115.266 115.700 0.029 0.000 2.548 203 S HA 0.054 4.524 4.470 -0.001 0.000 0.215 203 S C 1.369 175.929 174.600 -0.066 0.000 0.976 203 S CA 0.154 58.293 58.200 -0.101 0.000 0.908 203 S CB -0.455 62.696 63.200 -0.083 0.000 0.781 203 S HN 0.491 nan 8.310 nan 0.000 0.519 204 M N 1.542 121.160 119.600 0.029 0.000 2.043 204 M HA 0.368 4.848 4.480 -0.001 0.000 0.272 204 M C 0.295 176.643 176.300 0.080 0.000 1.279 204 M CA -0.096 55.215 55.300 0.019 0.000 1.109 204 M CB -0.292 32.301 32.600 -0.011 0.000 1.377 204 M HN -0.189 nan 8.290 nan 0.000 0.469 205 K N 0.025 120.441 120.400 0.027 0.000 2.180 205 K HA 0.407 4.726 4.320 -0.001 0.000 0.251 205 K C 1.195 177.790 176.600 -0.010 0.000 1.014 205 K CA 0.093 56.414 56.287 0.057 0.000 0.913 205 K CB 0.221 32.730 32.500 0.016 0.000 1.008 205 K HN 0.764 nan 8.250 nan 0.000 0.490 206 A N 1.516 124.372 122.820 0.059 0.000 1.940 206 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 206 A C 2.155 179.512 177.584 -0.378 0.000 1.176 206 A CA 2.143 54.014 52.037 -0.277 0.000 0.631 206 A CB -0.823 18.212 19.000 0.059 0.000 0.814 206 A HN 0.804 nan 8.150 nan 0.000 0.446 207 A N -0.919 121.850 122.820 -0.086 0.000 2.121 207 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 207 A C 1.165 178.778 177.584 0.050 0.000 1.154 207 A CA 1.566 53.646 52.037 0.071 0.000 0.679 207 A CB -0.238 18.807 19.000 0.076 0.000 0.795 207 A HN 0.391 nan 8.150 nan 0.000 0.458 208 D N -1.309 119.033 120.400 -0.096 0.000 2.402 208 D HA 0.071 4.711 4.640 -0.001 0.000 0.216 208 D C 0.474 176.654 176.300 -0.199 0.000 1.128 208 D CA 0.078 54.031 54.000 -0.079 0.000 0.833 208 D CB 0.045 40.814 40.800 -0.053 0.000 0.971 208 D HN 0.391 nan 8.370 nan 0.000 0.503 209 N N -0.112 118.314 118.700 -0.456 0.000 2.275 209 N HA 0.063 4.802 4.740 -0.001 0.000 0.236 209 N C -0.975 174.190 175.510 -0.574 0.000 1.154 209 N CA -0.168 52.500 53.050 -0.637 0.000 0.866 209 N CB 0.047 37.801 38.487 -1.222 0.000 1.093 209 N HN -0.174 nan 8.380 nan 0.000 0.515 210 F N 0.456 120.323 119.950 -0.139 0.000 2.399 210 F HA 0.374 4.900 4.527 -0.001 0.000 0.334 210 F C 0.479 176.294 175.800 0.026 0.000 1.097 210 F CA -1.158 56.831 58.000 -0.019 0.000 1.076 210 F CB 0.708 39.707 39.000 -0.002 0.000 1.162 210 F HN -0.114 nan 8.300 nan 0.000 0.495 211 L N 3.278 124.672 121.223 0.284 0.000 2.593 211 L HA -0.040 4.299 4.340 -0.001 0.000 0.287 211 L C 0.358 177.326 176.870 0.163 0.000 1.243 211 L CA 0.226 55.173 54.840 0.178 0.000 0.890 211 L CB -0.139 42.045 42.059 0.209 0.000 1.134 211 L HN 0.511 nan 8.230 nan 0.000 0.502 212 D N 7.120 127.559 120.400 0.065 0.000 2.434 212 D HA 0.016 4.655 4.640 -0.001 0.000 0.252 212 D C -1.597 174.662 176.300 -0.069 0.000 1.185 212 D CA -1.467 52.547 54.000 0.023 0.000 0.886 212 D CB 1.222 42.026 40.800 0.006 0.000 1.148 212 D HN 0.429 nan 8.370 nan 0.000 0.483 213 P HA -0.182 nan 4.420 nan 0.000 0.217 213 P C 0.695 177.871 177.300 -0.207 0.000 1.148 213 P CA 0.899 63.749 63.100 -0.417 0.000 0.828 213 P CB 0.351 31.815 31.700 -0.393 0.000 0.783 214 N N 0.288 118.927 118.700 -0.101 0.000 2.381 214 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 214 N C 1.388 176.879 175.510 -0.032 0.000 1.025 214 N CA 0.944 53.962 53.050 -0.053 0.000 0.888 214 N CB -0.319 38.151 38.487 -0.029 0.000 0.965 214 N HN 0.379 nan 8.380 nan 0.000 0.438 215 K N -0.013 120.369 120.400 -0.030 0.000 2.387 215 K HA 0.287 4.607 4.320 -0.001 0.000 0.198 215 K C 0.204 176.816 176.600 0.020 0.000 1.022 215 K CA -0.163 56.125 56.287 0.002 0.000 1.128 215 K CB 0.777 33.282 32.500 0.009 0.000 0.853 215 K HN 0.050 nan 8.250 nan 0.000 0.523 216 A N 0.668 123.483 122.820 -0.008 0.000 2.387 216 A HA 0.376 4.695 4.320 -0.001 0.000 0.298 216 A C -0.366 177.262 177.584 0.073 0.000 1.165 216 A CA -0.558 51.510 52.037 0.052 0.000 0.814 216 A CB 1.285 20.288 19.000 0.004 0.000 1.357 216 A HN 0.040 nan 8.150 nan 0.000 0.443 217 S N 0.125 115.941 115.700 0.193 0.000 2.563 217 S HA 0.090 4.559 4.470 -0.001 0.000 0.294 217 S C 1.562 176.252 174.600 0.149 0.000 1.279 217 S CA 0.309 58.650 58.200 0.234 0.000 1.069 217 S CB 0.049 63.536 63.200 0.479 0.000 0.828 217 S HN 1.572 nan 8.310 nan 0.000 0.497 218 S N 5.079 120.828 115.700 0.082 0.000 2.469 218 S HA -0.109 4.360 4.470 -0.001 0.000 0.238 218 S C 1.565 176.186 174.600 0.036 0.000 0.998 218 S CA 0.744 58.961 58.200 0.029 0.000 0.957 218 S CB -0.374 62.829 63.200 0.004 0.000 0.764 218 S HN 0.642 nan 8.310 nan 0.000 0.514 219 L N 1.178 122.426 121.223 0.042 0.000 2.141 219 L HA 0.147 4.486 4.340 -0.001 0.000 0.209 219 L C 2.395 179.414 176.870 0.247 0.000 1.094 219 L CA 1.140 55.961 54.840 -0.033 0.000 0.763 219 L CB -0.814 40.971 42.059 -0.457 0.000 0.908 219 L HN 0.329 nan 8.230 nan 0.000 0.437 220 L N -1.323 120.113 121.223 0.355 0.000 2.079 220 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 220 L C 2.394 179.445 176.870 0.301 0.000 1.081 220 L CA 1.650 56.752 54.840 0.438 0.000 0.752 220 L CB -0.601 41.642 42.059 0.308 0.000 0.896 220 L HN 0.472 nan 8.230 nan 0.000 0.433 221 S N -2.508 113.267 115.700 0.126 0.000 2.783 221 S HA 0.025 4.494 4.470 -0.001 0.000 0.205 221 S C 1.962 176.626 174.600 0.108 0.000 0.910 221 S CA 0.363 58.625 58.200 0.103 0.000 0.861 221 S CB -0.113 63.069 63.200 -0.030 0.000 0.830 221 S HN 0.142 nan 8.310 nan 0.000 0.630 222 S N 1.423 117.155 115.700 0.053 0.000 2.383 222 S HA 0.396 4.865 4.470 -0.001 0.000 0.229 222 S C 1.185 175.811 174.600 0.044 0.000 1.030 222 S CA 1.013 59.234 58.200 0.035 0.000 1.002 222 S CB -1.038 62.159 63.200 -0.004 0.000 0.829 222 S HN 1.334 nan 8.310 nan 0.000 0.467 223 G N 0.242 109.066 108.800 0.040 0.000 2.381 223 G HA2 0.142 4.101 3.960 -0.001 0.000 0.672 223 G HA3 0.142 4.101 3.960 -0.001 0.000 0.672 223 G C -1.355 173.418 174.900 -0.211 0.000 1.324 223 G CA -0.797 44.294 45.100 -0.014 0.000 0.975 223 G HN 0.254 nan 8.290 nan 0.000 0.593 224 F N 1.008 120.584 119.950 -0.624 0.000 2.495 224 F HA 0.761 5.287 4.527 -0.001 0.000 0.327 224 F C 0.196 175.756 175.800 -0.401 0.000 1.103 224 F CA -0.808 56.764 58.000 -0.712 0.000 0.949 224 F CB 2.366 40.552 39.000 -1.356 0.000 1.142 224 F HN 0.464 nan 8.300 nan 0.000 0.457 225 S N 7.586 122.521 115.700 -1.275 0.000 2.474 225 S HA 0.395 4.864 4.470 -0.001 0.000 0.320 225 S C -2.594 171.148 174.600 -1.430 0.000 1.067 225 S CA -1.166 56.455 58.200 -0.965 0.000 1.127 225 S CB 0.643 63.511 63.200 -0.554 0.000 0.971 225 S HN 0.396 nan 8.310 nan 0.000 0.472 226 P HA 0.177 nan 4.420 nan 0.000 0.268 226 P C -0.432 176.234 177.300 -1.058 0.000 1.208 226 P CA 0.011 62.391 63.100 -1.201 0.000 0.777 226 P CB 0.401 31.657 31.700 -0.739 0.000 0.875 227 D N 1.906 121.490 120.400 -1.359 0.000 2.846 227 D HA 0.240 4.880 4.640 -0.001 0.000 0.279 227 D C -1.408 174.459 176.300 -0.720 0.000 1.222 227 D CA -0.211 53.336 54.000 -0.755 0.000 0.769 227 D CB -0.362 40.162 40.800 -0.459 0.000 1.299 227 D HN 0.126 nan 8.370 nan 0.000 0.537 228 F N 0.609 120.313 119.950 -0.410 0.000 2.492 228 F HA 0.793 5.320 4.527 -0.001 0.000 0.327 228 F C 0.710 176.317 175.800 -0.323 0.000 1.079 228 F CA -1.287 56.296 58.000 -0.695 0.000 0.967 228 F CB 1.959 39.987 39.000 -1.619 0.000 1.169 228 F HN 0.062 nan 8.300 nan 0.000 0.472 229 A N 1.241 124.104 122.820 0.072 0.000 2.355 229 A HA 0.782 5.101 4.320 -0.001 0.000 0.317 229 A C -0.875 176.959 177.584 0.417 0.000 1.094 229 A CA -0.564 51.605 52.037 0.220 0.000 0.764 229 A CB 1.290 20.425 19.000 0.224 0.000 1.230 229 A HN 0.678 nan 8.150 nan 0.000 0.448 230 T N 1.709 116.480 114.554 0.361 0.000 2.841 230 T HA 0.517 4.866 4.350 -0.001 0.000 0.285 230 T C -0.691 174.148 174.700 0.232 0.000 0.991 230 T CA -0.294 62.046 62.100 0.400 0.000 0.966 230 T CB 1.327 70.430 68.868 0.391 0.000 0.962 230 T HN 0.461 nan 8.240 nan 0.000 0.438 231 V N 5.054 125.085 119.914 0.194 0.000 2.398 231 V HA 0.539 4.659 4.120 -0.001 0.000 0.286 231 V C -0.215 175.964 176.094 0.142 0.000 1.026 231 V CA -0.687 61.690 62.300 0.128 0.000 0.868 231 V CB 1.224 33.093 31.823 0.077 0.000 0.982 231 V HN 0.773 nan 8.190 nan 0.000 0.443 232 I N 4.430 125.101 120.570 0.169 0.000 2.465 232 I HA 0.500 4.669 4.170 -0.001 0.000 0.291 232 I C 0.321 176.595 176.117 0.261 0.000 1.014 232 I CA -0.293 61.141 61.300 0.223 0.000 1.093 232 I CB 2.450 40.620 38.000 0.285 0.000 1.267 232 I HN 0.710 nan 8.210 nan 0.000 0.431 233 T N 2.991 117.625 114.554 0.134 0.000 2.945 233 T HA 0.811 5.160 4.350 -0.001 0.000 0.286 233 T C -0.554 174.021 174.700 -0.208 0.000 1.025 233 T CA -0.792 61.314 62.100 0.010 0.000 1.039 233 T CB 2.232 71.102 68.868 0.002 0.000 1.068 233 T HN 0.455 nan 8.240 nan 0.000 0.497 234 M N 2.299 121.636 119.600 -0.438 0.000 2.322 234 M HA 0.418 4.897 4.480 -0.001 0.000 0.286 234 M C -1.742 174.296 176.300 -0.436 0.000 1.111 234 M CA -0.564 54.343 55.300 -0.655 0.000 0.941 234 M CB 2.051 33.657 32.600 -1.657 0.000 1.671 234 M HN 0.816 nan 8.290 nan 0.000 0.470 235 D N 2.590 122.806 120.400 -0.307 0.000 2.424 235 D HA 0.184 4.824 4.640 -0.001 0.000 0.244 235 D C 0.546 176.727 176.300 -0.199 0.000 1.134 235 D CA 0.474 54.352 54.000 -0.204 0.000 0.881 235 D CB 1.054 41.767 40.800 -0.144 0.000 1.191 235 D HN 0.697 nan 8.370 nan 0.000 0.445 236 R N 2.513 122.930 120.500 -0.138 0.000 2.235 236 R HA -0.010 4.329 4.340 -0.001 0.000 0.213 236 R C 1.196 177.454 176.300 -0.070 0.000 1.059 236 R CA 0.714 56.757 56.100 -0.096 0.000 0.997 236 R CB 0.166 30.433 30.300 -0.055 0.000 0.884 236 R HN 0.471 nan 8.270 nan 0.000 0.462 237 K N 0.444 120.801 120.400 -0.071 0.000 2.393 237 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 237 K C 0.438 177.008 176.600 -0.050 0.000 1.026 237 K CA 0.013 56.270 56.287 -0.050 0.000 1.064 237 K CB 0.620 33.094 32.500 -0.043 0.000 0.833 237 K HN 0.022 nan 8.250 nan 0.000 0.521 238 A N 1.736 124.511 122.820 -0.074 0.000 2.580 238 A HA -0.075 4.244 4.320 -0.001 0.000 0.244 238 A C 1.499 179.062 177.584 -0.035 0.000 1.045 238 A CA 0.460 52.457 52.037 -0.067 0.000 0.761 238 A CB 0.262 19.196 19.000 -0.109 0.000 0.962 238 A HN 0.231 nan 8.150 nan 0.000 0.512 239 S N 1.735 117.423 115.700 -0.020 0.000 2.359 239 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 239 S C 1.183 175.788 174.600 0.008 0.000 1.035 239 S CA 1.742 59.939 58.200 -0.005 0.000 1.018 239 S CB -0.222 62.976 63.200 -0.002 0.000 0.876 239 S HN 0.749 nan 8.310 nan 0.000 0.448 240 K N 1.432 121.841 120.400 0.015 0.000 2.264 240 K HA 0.178 4.497 4.320 -0.001 0.000 0.277 240 K C -0.199 176.441 176.600 0.067 0.000 1.067 240 K CA -0.338 55.973 56.287 0.041 0.000 0.900 240 K CB 0.526 33.052 32.500 0.044 0.000 1.124 240 K HN 0.166 nan 8.250 nan 0.000 0.469 241 Q N 2.667 122.526 119.800 0.098 0.000 2.217 241 Q HA 0.092 4.432 4.340 -0.001 0.000 0.226 241 Q C -0.790 175.412 176.000 0.336 0.000 0.875 241 Q CA 0.075 55.991 55.803 0.187 0.000 0.974 241 Q CB 0.885 29.712 28.738 0.147 0.000 1.079 241 Q HN 0.552 nan 8.270 nan 0.000 0.463 242 Q N -0.271 119.686 119.800 0.262 0.000 2.375 242 Q HA 0.551 4.890 4.340 -0.001 0.000 0.271 242 Q C -0.899 175.249 176.000 0.246 0.000 1.074 242 Q CA -0.105 55.827 55.803 0.215 0.000 0.808 242 Q CB 2.364 31.163 28.738 0.102 0.000 1.327 242 Q HN -0.131 nan 8.270 nan 0.000 0.441 243 T N 1.578 116.257 114.554 0.209 0.000 2.916 243 T HA 0.546 4.895 4.350 -0.001 0.000 0.298 243 T C -0.814 173.955 174.700 0.114 0.000 1.031 243 T CA -0.897 61.332 62.100 0.216 0.000 0.993 243 T CB 0.959 70.069 68.868 0.403 0.000 1.045 243 T HN 0.371 nan 8.240 nan 0.000 0.454 244 N N 1.868 120.632 118.700 0.107 0.000 2.466 244 N HA 0.707 5.446 4.740 -0.001 0.000 0.294 244 N C -0.974 174.598 175.510 0.103 0.000 1.129 244 N CA -0.534 52.568 53.050 0.087 0.000 0.931 244 N CB 1.898 40.426 38.487 0.069 0.000 1.193 244 N HN 0.618 nan 8.380 nan 0.000 0.500 245 I N 0.344 120.985 120.570 0.118 0.000 2.710 245 I HA 0.164 4.333 4.170 -0.001 0.000 0.290 245 I C -1.524 174.701 176.117 0.180 0.000 1.318 245 I CA -0.599 60.780 61.300 0.132 0.000 1.045 245 I CB 1.818 39.885 38.000 0.112 0.000 1.307 245 I HN 0.284 nan 8.210 nan 0.000 0.424 246 D N 6.661 127.154 120.400 0.155 0.000 2.175 246 D HA 0.469 5.108 4.640 -0.001 0.000 0.248 246 D C -0.840 175.587 176.300 0.212 0.000 1.047 246 D CA -0.169 53.934 54.000 0.173 0.000 0.883 246 D CB 2.862 43.730 40.800 0.114 0.000 1.180 246 D HN 0.106 nan 8.370 nan 0.000 0.438 247 V N 2.877 122.954 119.914 0.272 0.000 2.487 247 V HA 0.361 4.481 4.120 -0.001 0.000 0.298 247 V C -0.337 175.929 176.094 0.287 0.000 1.028 247 V CA -0.719 61.761 62.300 0.299 0.000 0.860 247 V CB 1.569 33.606 31.823 0.356 0.000 0.991 247 V HN 0.330 nan 8.190 nan 0.000 0.427 248 I N 5.009 125.766 120.570 0.312 0.000 2.436 248 I HA 0.459 4.628 4.170 -0.001 0.000 0.289 248 I C -0.628 175.764 176.117 0.458 0.000 1.010 248 I CA -0.419 61.061 61.300 0.300 0.000 1.098 248 I CB 1.472 39.587 38.000 0.191 0.000 1.266 248 I HN 0.454 nan 8.210 nan 0.000 0.434 249 Y N 4.225 124.611 120.300 0.144 0.000 2.360 249 Y HA 0.614 5.164 4.550 -0.001 0.000 0.337 249 Y C 0.291 176.277 175.900 0.145 0.000 1.039 249 Y CA -0.578 57.625 58.100 0.172 0.000 1.109 249 Y CB 1.806 40.360 38.460 0.156 0.000 1.201 249 Y HN 0.523 nan 8.280 nan 0.000 0.458 250 E N 2.693 123.052 120.200 0.264 0.000 2.393 250 E HA 0.488 4.838 4.350 -0.001 0.000 0.273 250 E C -1.551 175.139 176.600 0.150 0.000 0.918 250 E CA -1.149 55.356 56.400 0.175 0.000 0.773 250 E CB 2.345 32.118 29.700 0.122 0.000 1.275 250 E HN 0.595 nan 8.360 nan 0.000 0.451 251 R N 2.293 122.834 120.500 0.068 0.000 2.533 251 R HA 0.443 4.782 4.340 -0.001 0.000 0.288 251 R C -1.973 174.278 176.300 -0.082 0.000 1.039 251 R CA -0.529 55.542 56.100 -0.049 0.000 0.909 251 R CB 1.617 31.910 30.300 -0.013 0.000 1.195 251 R HN 0.263 nan 8.270 nan 0.000 0.438 252 V N 5.145 124.962 119.914 -0.161 0.000 2.370 252 V HA 0.506 4.626 4.120 -0.001 0.000 0.283 252 V C 0.014 175.977 176.094 -0.219 0.000 1.023 252 V CA -0.689 61.529 62.300 -0.138 0.000 0.857 252 V CB 1.501 33.247 31.823 -0.130 0.000 0.985 252 V HN 0.709 nan 8.190 nan 0.000 0.443 253 R N 2.535 122.952 120.500 -0.138 0.000 2.460 253 R HA 0.542 4.881 4.340 -0.001 0.000 0.303 253 R C -1.136 175.007 176.300 -0.261 0.000 0.968 253 R CA -0.785 55.203 56.100 -0.187 0.000 0.889 253 R CB 1.593 31.908 30.300 0.025 0.000 1.123 253 R HN 0.632 nan 8.270 nan 0.000 0.455 254 D N 0.191 120.198 120.400 -0.656 0.000 2.332 254 D HA 0.126 4.765 4.640 -0.001 0.000 0.252 254 D C -0.873 175.323 176.300 -0.173 0.000 1.050 254 D CA -0.073 53.581 54.000 -0.577 0.000 0.970 254 D CB 1.060 41.280 40.800 -0.966 0.000 1.141 254 D HN 0.286 nan 8.370 nan 0.000 0.485 255 D N 0.466 120.877 120.400 0.019 0.000 2.453 255 D HA 0.123 4.762 4.640 -0.001 0.000 0.238 255 D C -1.600 174.970 176.300 0.451 0.000 1.088 255 D CA -0.536 53.598 54.000 0.223 0.000 0.854 255 D CB 0.019 40.751 40.800 -0.113 0.000 1.076 255 D HN 0.272 nan 8.370 nan 0.000 0.533 256 Y N 3.357 123.945 120.300 0.479 0.000 2.417 256 Y HA 0.350 4.899 4.550 -0.001 0.000 0.336 256 Y C -0.453 175.702 175.900 0.426 0.000 0.961 256 Y CA -0.571 57.806 58.100 0.460 0.000 1.215 256 Y CB 0.687 39.442 38.460 0.491 0.000 1.120 256 Y HN 0.246 nan 8.280 nan 0.000 0.499 257 Q N 6.038 125.821 119.800 -0.029 0.000 2.274 257 Q HA 0.562 4.901 4.340 -0.001 0.000 0.260 257 Q C -1.378 174.548 176.000 -0.123 0.000 0.974 257 Q CA -0.907 54.919 55.803 0.038 0.000 0.876 257 Q CB 2.625 31.437 28.738 0.124 0.000 1.297 257 Q HN 0.697 nan 8.270 nan 0.000 0.446 258 L N 3.488 124.728 121.223 0.028 0.000 2.362 258 L HA 0.526 4.865 4.340 -0.001 0.000 0.275 258 L C -0.742 176.290 176.870 0.270 0.000 0.998 258 L CA -0.840 53.999 54.840 -0.002 0.000 0.820 258 L CB 1.361 43.188 42.059 -0.388 0.000 1.270 258 L HN 0.722 nan 8.230 nan 0.000 0.415 259 H N 1.640 120.873 119.070 0.271 0.000 2.851 259 H HA 0.199 4.755 4.556 -0.001 0.000 0.372 259 H C -1.792 173.780 175.328 0.406 0.000 1.158 259 H CA -0.918 55.334 56.048 0.340 0.000 1.159 259 H CB 1.554 31.421 29.762 0.175 0.000 1.757 259 H HN 0.745 nan 8.280 nan 0.000 0.546 260 W N 5.239 126.487 121.300 -0.087 0.000 2.311 260 W HA 0.153 4.812 4.660 -0.001 0.000 0.310 260 W C -0.001 176.312 176.519 -0.343 0.000 1.274 260 W CA 0.166 57.194 57.345 -0.530 0.000 1.215 260 W CB 1.389 30.436 29.460 -0.688 0.000 1.227 260 W HN 0.856 nan 8.180 nan 0.000 0.523 261 T N 0.654 114.649 114.554 -0.931 0.000 3.086 261 T HA 0.082 4.431 4.350 -0.001 0.000 0.250 261 T C 0.831 175.072 174.700 -0.766 0.000 1.074 261 T CA 0.538 62.244 62.100 -0.657 0.000 0.988 261 T CB 0.056 68.599 68.868 -0.542 0.000 0.988 261 T HN 0.570 nan 8.240 nan 0.000 0.530 262 S N -0.497 114.346 115.700 -1.428 0.000 2.541 262 S HA -0.185 4.284 4.470 -0.001 0.000 0.262 262 S C 1.166 175.299 174.600 -0.778 0.000 1.321 262 S CA 1.385 59.080 58.200 -0.841 0.000 1.243 262 S CB -2.065 60.956 63.200 -0.298 0.000 1.531 262 S HN 0.972 nan 8.310 nan 0.000 0.656 263 T N -1.943 111.884 114.554 -1.211 0.000 3.154 263 T HA 0.298 4.647 4.350 -0.001 0.000 0.258 263 T C -0.190 174.000 174.700 -0.849 0.000 0.899 263 T CA 0.548 62.218 62.100 -0.717 0.000 0.908 263 T CB 0.340 68.964 68.868 -0.406 0.000 1.260 263 T HN 0.667 nan 8.240 nan 0.000 0.521 264 N N -0.604 117.386 118.700 -1.183 0.000 2.859 264 N HA 0.184 4.923 4.740 -0.001 0.000 0.250 264 N C -1.813 173.384 175.510 -0.523 0.000 1.341 264 N CA -0.746 51.937 53.050 -0.612 0.000 0.881 264 N CB 0.455 38.863 38.487 -0.133 0.000 1.516 264 N HN 0.315 nan 8.380 nan 0.000 0.503 265 W N 0.745 122.094 121.300 0.082 0.000 2.216 265 W HA 0.356 5.016 4.660 -0.001 0.000 0.326 265 W C 0.904 177.389 176.519 -0.057 0.000 1.319 265 W CA -0.113 57.264 57.345 0.054 0.000 1.213 265 W CB 0.763 30.281 29.460 0.096 0.000 1.171 265 W HN 0.340 nan 8.180 nan 0.000 0.557 266 K N 2.087 122.516 120.400 0.048 0.000 2.397 266 K HA 0.630 4.950 4.320 -0.001 0.000 0.253 266 K C -0.207 176.427 176.600 0.057 0.000 0.932 266 K CA -0.708 55.550 56.287 -0.049 0.000 0.795 266 K CB 1.377 33.750 32.500 -0.211 0.000 1.159 266 K HN 0.620 nan 8.250 nan 0.000 0.424 267 G N 1.345 110.152 108.800 0.012 0.000 2.400 267 G HA2 0.516 4.476 3.960 -0.001 0.000 0.333 267 G HA3 0.516 4.476 3.960 -0.001 0.000 0.333 267 G C -1.054 173.896 174.900 0.083 0.000 1.143 267 G CA -0.278 44.790 45.100 -0.052 0.000 0.914 267 G HN 0.459 nan 8.290 nan 0.000 0.480 268 T N 0.470 115.034 114.554 0.016 0.000 2.886 268 T HA 0.460 4.809 4.350 -0.001 0.000 0.292 268 T C -0.795 174.027 174.700 0.203 0.000 1.012 268 T CA -0.586 61.656 62.100 0.236 0.000 0.982 268 T CB 1.685 70.679 68.868 0.211 0.000 1.018 268 T HN 0.568 nan 8.240 nan 0.000 0.451 269 N N 1.045 119.952 118.700 0.344 0.000 2.399 269 N HA 0.460 5.199 4.740 -0.001 0.000 0.284 269 N C -1.262 174.397 175.510 0.248 0.000 1.025 269 N CA -0.383 52.918 53.050 0.417 0.000 0.885 269 N CB 1.342 40.159 38.487 0.550 0.000 1.339 269 N HN 0.386 nan 8.380 nan 0.000 0.487 270 T N 3.086 117.746 114.554 0.177 0.000 2.756 270 T HA 0.304 4.654 4.350 -0.001 0.000 0.290 270 T C -0.183 174.496 174.700 -0.035 0.000 0.985 270 T CA -0.542 61.576 62.100 0.030 0.000 0.955 270 T CB 0.474 69.310 68.868 -0.053 0.000 0.930 270 T HN 0.327 nan 8.240 nan 0.000 0.451 271 K N 2.615 122.989 120.400 -0.044 0.000 2.350 271 K HA 0.162 4.481 4.320 -0.001 0.000 0.279 271 K C -0.068 176.430 176.600 -0.168 0.000 1.027 271 K CA -0.467 55.764 56.287 -0.094 0.000 0.969 271 K CB 0.319 32.793 32.500 -0.044 0.000 0.954 271 K HN 0.555 nan 8.250 nan 0.000 0.474 272 D N 1.552 121.826 120.400 -0.211 0.000 2.708 272 D HA -0.185 4.454 4.640 -0.001 0.000 0.236 272 D C 0.665 176.805 176.300 -0.267 0.000 1.146 272 D CA 0.927 54.803 54.000 -0.206 0.000 0.662 272 D CB -0.796 39.919 40.800 -0.141 0.000 1.059 272 D HN 0.530 nan 8.370 nan 0.000 0.428 273 K N -0.597 119.553 120.400 -0.416 0.000 2.097 273 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 273 K C 0.122 176.235 176.600 -0.811 0.000 1.049 273 K CA 1.279 57.105 56.287 -0.767 0.000 0.933 273 K CB 0.267 31.975 32.500 -1.319 0.000 0.717 273 K HN 0.394 nan 8.250 nan 0.000 0.442 274 W N -0.338 120.862 121.300 -0.166 0.000 2.936 274 W HA 0.365 5.024 4.660 -0.001 0.000 0.338 274 W C -1.080 175.359 176.519 -0.133 0.000 1.121 274 W CA -0.838 56.420 57.345 -0.145 0.000 1.209 274 W CB 1.514 30.872 29.460 -0.169 0.000 1.420 274 W HN -0.320 nan 8.180 nan 0.000 0.516 275 T N 2.239 116.871 114.554 0.130 0.000 2.840 275 T HA 0.220 4.569 4.350 -0.001 0.000 0.287 275 T C -0.807 173.926 174.700 0.055 0.000 0.991 275 T CA -0.567 61.565 62.100 0.053 0.000 0.964 275 T CB 1.522 70.403 68.868 0.020 0.000 0.954 275 T HN 0.086 nan 8.240 nan 0.000 0.438 276 D N 2.950 123.373 120.400 0.038 0.000 2.373 276 D HA 0.254 4.893 4.640 -0.001 0.000 0.227 276 D C 0.065 176.397 176.300 0.054 0.000 1.091 276 D CA -0.418 53.603 54.000 0.035 0.000 0.840 276 D CB 1.616 42.429 40.800 0.023 0.000 1.060 276 D HN 0.315 nan 8.370 nan 0.000 0.502 277 R N 1.285 121.815 120.500 0.050 0.000 2.360 277 R HA 0.339 4.678 4.340 -0.001 0.000 0.318 277 R C -1.005 175.332 176.300 0.062 0.000 0.950 277 R CA -0.481 55.660 56.100 0.068 0.000 0.837 277 R CB 1.057 31.391 30.300 0.056 0.000 1.165 277 R HN 0.223 nan 8.270 nan 0.000 0.458 278 S N 2.569 118.323 115.700 0.090 0.000 2.498 278 S HA 0.333 4.802 4.470 -0.001 0.000 0.324 278 S C -1.029 173.618 174.600 0.078 0.000 1.071 278 S CA -0.383 57.851 58.200 0.057 0.000 1.113 278 S CB 1.284 64.505 63.200 0.035 0.000 0.976 278 S HN 0.587 nan 8.310 nan 0.000 0.462 279 S N 3.420 119.148 115.700 0.047 0.000 2.537 279 S HA 0.671 5.140 4.470 -0.001 0.000 0.301 279 S C -1.054 173.554 174.600 0.013 0.000 1.092 279 S CA -0.549 57.687 58.200 0.060 0.000 1.048 279 S CB 1.361 64.594 63.200 0.055 0.000 1.053 279 S HN 0.842 nan 8.310 nan 0.000 0.501 280 E N 1.509 121.726 120.200 0.028 0.000 2.335 280 E HA 0.361 4.711 4.350 -0.001 0.000 0.280 280 E C -1.300 175.261 176.600 -0.064 0.000 0.918 280 E CA -0.651 55.703 56.400 -0.076 0.000 0.765 280 E CB 1.424 31.025 29.700 -0.165 0.000 1.218 280 E HN 0.625 nan 8.360 nan 0.000 0.425 281 R N 3.451 123.857 120.500 -0.157 0.000 2.368 281 R HA 0.418 4.757 4.340 -0.001 0.000 0.302 281 R C -1.502 174.653 176.300 -0.241 0.000 1.002 281 R CA -0.157 55.896 56.100 -0.079 0.000 0.929 281 R CB 0.664 30.940 30.300 -0.040 0.000 1.073 281 R HN 0.451 nan 8.270 nan 0.000 0.464 282 Y N 1.856 122.151 120.300 -0.008 0.000 2.509 282 Y HA 0.357 4.907 4.550 -0.001 0.000 0.341 282 Y C -0.155 175.720 175.900 -0.041 0.000 1.038 282 Y CA -0.797 57.284 58.100 -0.031 0.000 1.089 282 Y CB 1.982 40.416 38.460 -0.044 0.000 1.241 282 Y HN 0.397 nan 8.280 nan 0.000 0.468 283 K N 2.914 123.369 120.400 0.091 0.000 2.274 283 K HA 0.596 4.915 4.320 -0.001 0.000 0.262 283 K C -1.584 174.991 176.600 -0.042 0.000 0.961 283 K CA -0.389 55.910 56.287 0.021 0.000 0.833 283 K CB 0.739 33.238 32.500 -0.003 0.000 1.102 283 K HN 0.678 nan 8.250 nan 0.000 0.436 284 I N 3.558 124.080 120.570 -0.080 0.000 2.328 284 I HA 0.118 4.288 4.170 -0.001 0.000 0.287 284 I C -0.510 175.463 176.117 -0.241 0.000 1.012 284 I CA -0.608 60.558 61.300 -0.223 0.000 1.195 284 I CB 1.395 39.172 38.000 -0.372 0.000 1.350 284 I HN 0.539 nan 8.210 nan 0.000 0.464 285 D N 6.020 126.270 120.400 -0.250 0.000 2.427 285 D HA 0.133 4.773 4.640 -0.001 0.000 0.226 285 D C 0.343 176.451 176.300 -0.320 0.000 1.076 285 D CA -0.415 53.470 54.000 -0.191 0.000 0.849 285 D CB 0.787 41.498 40.800 -0.148 0.000 1.052 285 D HN 0.395 nan 8.370 nan 0.000 0.515 286 W N 2.438 123.698 121.300 -0.068 0.000 2.699 286 W HA 0.041 4.700 4.660 -0.001 0.000 0.249 286 W C 1.883 178.302 176.519 -0.166 0.000 1.280 286 W CA -0.018 57.279 57.345 -0.080 0.000 1.345 286 W CB 0.427 29.916 29.460 0.048 0.000 1.128 286 W HN 0.491 nan 8.180 nan 0.000 0.642 287 E N 0.058 120.278 120.200 0.034 0.000 2.132 287 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 287 E C 1.858 178.393 176.600 -0.108 0.000 0.951 287 E CA 0.625 57.018 56.400 -0.012 0.000 0.843 287 E CB -0.050 29.660 29.700 0.015 0.000 0.807 287 E HN 0.138 nan 8.360 nan 0.000 0.467 288 K N 0.801 121.109 120.400 -0.154 0.000 2.365 288 K HA -0.038 4.282 4.320 -0.001 0.000 0.199 288 K C -0.222 176.196 176.600 -0.304 0.000 1.045 288 K CA 0.437 56.621 56.287 -0.171 0.000 0.962 288 K CB 0.135 32.553 32.500 -0.137 0.000 0.759 288 K HN 0.056 nan 8.250 nan 0.000 0.469 289 E N 1.318 121.169 120.200 -0.582 0.000 2.246 289 E HA -0.205 4.144 4.350 -0.001 0.000 0.211 289 E C -1.037 175.019 176.600 -0.906 0.000 1.278 289 E CA 0.657 56.330 56.400 -1.211 0.000 0.694 289 E CB -1.179 28.141 29.700 -0.633 0.000 1.166 289 E HN 0.550 nan 8.360 nan 0.000 0.370 290 E N -0.242 119.531 120.200 -0.712 0.000 2.413 290 E HA 0.684 5.033 4.350 -0.001 0.000 0.277 290 E C -0.691 175.760 176.600 -0.249 0.000 0.958 290 E CA -1.056 55.231 56.400 -0.188 0.000 0.779 290 E CB 1.726 31.379 29.700 -0.078 0.000 1.278 290 E HN 0.063 nan 8.360 nan 0.000 0.456 291 M N 1.709 121.036 119.600 -0.455 0.000 2.395 291 M HA 0.438 4.917 4.480 -0.001 0.000 0.307 291 M C -1.302 174.933 176.300 -0.108 0.000 1.091 291 M CA -0.429 54.608 55.300 -0.439 0.000 0.919 291 M CB 2.536 34.564 32.600 -0.953 0.000 1.662 291 M HN 0.881 nan 8.290 nan 0.000 0.440 292 T N -0.221 114.335 114.554 0.004 0.000 2.903 292 T HA 0.734 5.083 4.350 -0.001 0.000 0.299 292 T C -1.040 173.694 174.700 0.058 0.000 1.093 292 T CA -0.971 61.164 62.100 0.058 0.000 1.002 292 T CB 1.728 70.603 68.868 0.011 0.000 1.127 292 T HN 0.734 nan 8.240 nan 0.000 0.488 293 N N 0.000 118.689 118.700 -0.018 0.000 1.763 293 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 293 N CA 0.000 52.911 53.050 -0.232 0.000 0.885 293 N CB 0.000 38.201 38.487 -0.476 0.000 1.341 293 N HN 0.000 nan 8.380 nan 0.000 0.667