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 2rc6_1_B DATA FIRST_RESID 7 DATA SEQUENCE PTREPQINLF KKSNPYKAKV ISNVLLTPET GTGKRPKKEG EALVHRIVLA DATA SEQUENCE IDHSAYPYVI GQSGGVIPPG EDPEKKAKGL ADVGYTVRLY SIASPSYSFG DATA SEQUENCE MKEDNIEFII KRDNIYXXNG NIQFKGVCSN YMCDLKPGDE VTMTGPSGKK DATA SEQUENCE FLLPNTDFSG DIMFLATGTG IAPFIGMSEE LLEHKLIKFT GNITLVYGAP DATA SEQUENCE YSDELVMMDY LKGLESKHKN FKLITAISRE EKNSFDGGRM YISHRVREQA DATA SEQUENCE EAVKKILNGG GRFYICGGPK GMEKGVIEEI QKISGNTGTY EEFKHHLEGA DATA SEQUENCE HQLFVETY 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 176.971 177.300 -0.549 0.000 1.155 7 P CA 0.000 62.503 63.100 -0.995 0.000 0.800 7 P CB 0.000 31.542 31.700 -0.263 0.000 0.726 8 T N 0.792 115.267 114.554 -0.131 0.000 0.749 8 T HA -0.160 4.187 4.350 -0.005 0.000 0.750 8 T C 0.692 175.354 174.700 -0.062 0.000 0.989 8 T CA 1.134 63.258 62.100 0.041 0.000 3.962 8 T CB -0.596 68.289 68.868 0.029 0.000 2.235 8 T HN 0.640 nan 8.240 nan 0.000 0.384 9 R N 3.491 123.998 120.500 0.012 0.000 3.026 9 R HA 0.198 4.535 4.340 -0.005 0.000 0.284 9 R C 0.647 176.923 176.300 -0.041 0.000 1.013 9 R CA 0.357 56.441 56.100 -0.026 0.000 1.188 9 R CB 0.152 30.468 30.300 0.025 0.000 1.151 9 R HN 0.813 nan 8.270 nan 0.000 0.514 10 E N 0.278 120.455 120.200 -0.039 0.000 7.319 10 E HA -0.108 4.239 4.350 -0.005 0.000 0.251 10 E C -2.346 174.220 176.600 -0.057 0.000 0.944 10 E CA -0.185 56.193 56.400 -0.036 0.000 1.530 10 E CB -0.417 29.268 29.700 -0.025 0.000 0.918 10 E HN 0.440 nan 8.360 nan 0.000 0.271 11 P HA 0.006 nan 4.420 nan 0.000 0.271 11 P C -0.639 176.625 177.300 -0.060 0.000 1.216 11 P CA 0.415 63.483 63.100 -0.054 0.000 0.771 11 P CB 0.664 32.352 31.700 -0.020 0.000 0.864 12 Q N 2.175 121.921 119.800 -0.090 0.000 2.342 12 Q HA 0.664 5.001 4.340 -0.005 0.000 0.267 12 Q C 0.011 175.948 176.000 -0.105 0.000 1.038 12 Q CA -0.946 54.798 55.803 -0.098 0.000 0.832 12 Q CB 2.418 31.079 28.738 -0.128 0.000 1.323 12 Q HN 0.516 nan 8.270 nan 0.000 0.448 13 I N -1.397 119.123 120.570 -0.083 0.000 2.740 13 I HA 0.513 4.680 4.170 -0.005 0.000 0.303 13 I C -0.479 175.596 176.117 -0.070 0.000 1.044 13 I CA -1.024 60.237 61.300 -0.066 0.000 1.064 13 I CB 1.848 39.832 38.000 -0.027 0.000 1.249 13 I HN 0.528 nan 8.210 nan 0.000 0.433 14 N N 2.724 121.398 118.700 -0.042 0.000 2.721 14 N HA -0.190 4.547 4.740 -0.005 0.000 0.249 14 N C 0.540 175.995 175.510 -0.091 0.000 1.072 14 N CA 0.770 53.806 53.050 -0.023 0.000 0.710 14 N CB -1.187 37.290 38.487 -0.016 0.000 0.993 14 N HN 0.732 nan 8.380 nan 0.000 0.547 15 L N -1.870 119.255 121.223 -0.164 0.000 2.362 15 L HA -0.002 4.335 4.340 -0.005 0.000 0.219 15 L C 0.065 176.505 176.870 -0.716 0.000 1.134 15 L CA 1.077 55.664 54.840 -0.421 0.000 0.807 15 L CB -0.081 41.696 42.059 -0.471 0.000 0.927 15 L HN 0.091 nan 8.230 nan 0.000 0.447 16 F N -1.478 118.498 119.950 0.043 0.000 2.585 16 F HA 0.286 4.810 4.527 -0.006 0.000 0.319 16 F C 0.036 175.889 175.800 0.089 0.000 1.165 16 F CA -0.828 57.236 58.000 0.106 0.000 0.949 16 F CB 1.399 40.526 39.000 0.212 0.000 1.218 16 F HN -0.469 nan 8.300 nan 0.000 0.453 17 K N 0.607 121.135 120.400 0.212 0.000 2.354 17 K HA 0.419 4.736 4.320 -0.005 0.000 0.238 17 K C 0.948 177.630 176.600 0.136 0.000 1.068 17 K CA -1.010 55.360 56.287 0.139 0.000 0.925 17 K CB 1.414 33.958 32.500 0.073 0.000 1.286 17 K HN 0.753 nan 8.250 nan 0.000 0.500 18 K N 0.155 120.608 120.400 0.088 0.000 2.360 18 K HA -0.119 4.198 4.320 -0.005 0.000 0.201 18 K C 1.613 178.253 176.600 0.066 0.000 1.046 18 K CA 1.970 58.299 56.287 0.070 0.000 0.945 18 K CB -0.204 32.323 32.500 0.044 0.000 0.750 18 K HN 0.400 nan 8.250 nan 0.000 0.464 19 S N 0.928 116.669 115.700 0.067 0.000 2.501 19 S HA -0.058 4.409 4.470 -0.005 0.000 0.220 19 S C 0.476 175.124 174.600 0.080 0.000 0.997 19 S CA 0.132 58.366 58.200 0.057 0.000 0.919 19 S CB -0.570 62.654 63.200 0.040 0.000 0.778 19 S HN 0.673 nan 8.310 nan 0.000 0.523 20 N N 0.557 119.332 118.700 0.125 0.000 2.687 20 N HA 0.369 5.106 4.740 -0.005 0.000 0.275 20 N C -3.172 172.532 175.510 0.324 0.000 1.789 20 N CA -1.522 51.639 53.050 0.186 0.000 0.806 20 N CB 1.104 39.688 38.487 0.161 0.000 1.256 20 N HN 0.079 nan 8.380 nan 0.000 0.500 21 P HA -0.065 nan 4.420 nan 0.000 0.271 21 P C -1.112 176.277 177.300 0.149 0.000 1.244 21 P CA 0.133 63.353 63.100 0.201 0.000 0.793 21 P CB 0.703 32.454 31.700 0.084 0.000 0.984 22 Y N 0.783 120.943 120.300 -0.233 0.000 2.328 22 Y HA 0.288 4.835 4.550 -0.005 0.000 0.337 22 Y C -0.043 175.693 175.900 -0.273 0.000 0.966 22 Y CA -0.915 56.884 58.100 -0.503 0.000 1.136 22 Y CB 1.130 38.894 38.460 -1.159 0.000 1.170 22 Y HN 0.073 nan 8.280 nan 0.000 0.470 23 K N 4.830 124.804 120.400 -0.710 0.000 2.205 23 K HA 0.693 5.010 4.320 -0.005 0.000 0.279 23 K C -0.881 175.325 176.600 -0.657 0.000 1.027 23 K CA -0.318 55.667 56.287 -0.503 0.000 0.932 23 K CB 1.254 33.557 32.500 -0.328 0.000 1.032 23 K HN 0.714 nan 8.250 nan 0.000 0.466 24 A N 3.079 125.710 122.820 -0.315 0.000 2.393 24 A HA 0.507 4.824 4.320 -0.005 0.000 0.306 24 A C -0.696 176.825 177.584 -0.104 0.000 1.050 24 A CA -0.875 51.050 52.037 -0.187 0.000 0.724 24 A CB 1.159 20.121 19.000 -0.063 0.000 1.248 24 A HN 0.418 nan 8.150 nan 0.000 0.424 25 K N 1.252 121.607 120.400 -0.074 0.000 2.174 25 K HA 0.409 4.726 4.320 -0.005 0.000 0.275 25 K C -0.372 176.208 176.600 -0.034 0.000 1.015 25 K CA -0.425 55.831 56.287 -0.051 0.000 0.933 25 K CB 1.738 34.213 32.500 -0.042 0.000 1.025 25 K HN 0.439 nan 8.250 nan 0.000 0.463 26 V N 5.316 125.206 119.914 -0.040 0.000 2.470 26 V HA 0.057 4.174 4.120 -0.005 0.000 0.276 26 V C 1.799 177.877 176.094 -0.026 0.000 1.040 26 V CA 0.112 62.388 62.300 -0.039 0.000 1.008 26 V CB 0.371 32.155 31.823 -0.065 0.000 0.990 26 V HN 0.664 nan 8.190 nan 0.000 0.477 27 I N 3.202 123.763 120.570 -0.014 0.000 2.385 27 I HA 0.040 4.207 4.170 -0.005 0.000 0.244 27 I C 0.972 177.083 176.117 -0.010 0.000 1.089 27 I CA 0.919 62.214 61.300 -0.008 0.000 1.410 27 I CB 0.295 38.297 38.000 0.002 0.000 1.117 27 I HN 0.770 nan 8.210 nan 0.000 0.429 28 S N 0.161 115.855 115.700 -0.009 0.000 2.550 28 S HA 0.488 4.955 4.470 -0.005 0.000 0.270 28 S C -0.839 173.758 174.600 -0.005 0.000 1.145 28 S CA -0.819 57.376 58.200 -0.008 0.000 0.852 28 S CB 2.330 65.527 63.200 -0.005 0.000 1.119 28 S HN 0.196 nan 8.310 nan 0.000 0.465 29 N N 0.921 119.624 118.700 0.005 0.000 2.732 29 N HA 0.318 5.055 4.740 -0.005 0.000 0.247 29 N C -1.357 174.204 175.510 0.084 0.000 1.305 29 N CA -0.390 52.682 53.050 0.036 0.000 0.762 29 N CB 1.452 39.937 38.487 -0.004 0.000 1.361 29 N HN 0.947 nan 8.380 nan 0.000 0.545 30 V N 2.637 122.581 119.914 0.051 0.000 2.547 30 V HA 0.669 4.786 4.120 -0.005 0.000 0.299 30 V C -0.432 175.592 176.094 -0.117 0.000 1.040 30 V CA -0.874 61.422 62.300 -0.007 0.000 0.913 30 V CB 1.360 33.168 31.823 -0.025 0.000 0.992 30 V HN 0.469 nan 8.190 nan 0.000 0.449 31 L N 5.526 126.594 121.223 -0.258 0.000 2.380 31 L HA 0.412 4.749 4.340 -0.005 0.000 0.273 31 L C 0.404 177.141 176.870 -0.222 0.000 1.138 31 L CA 0.582 55.129 54.840 -0.488 0.000 0.832 31 L CB 0.856 42.651 42.059 -0.440 0.000 1.124 31 L HN 0.819 nan 8.230 nan 0.000 0.454 32 L N 2.954 124.069 121.223 -0.179 0.000 2.701 32 L HA 0.232 4.569 4.340 -0.005 0.000 0.238 32 L C 0.536 177.388 176.870 -0.030 0.000 1.106 32 L CA 0.184 54.986 54.840 -0.063 0.000 0.898 32 L CB -0.088 41.964 42.059 -0.012 0.000 1.188 32 L HN 0.780 nan 8.230 nan 0.000 0.508 33 T N -3.046 111.478 114.554 -0.050 0.000 2.950 33 T HA 0.555 4.902 4.350 -0.005 0.000 0.288 33 T C -2.725 171.957 174.700 -0.030 0.000 1.035 33 T CA -2.246 59.846 62.100 -0.013 0.000 1.028 33 T CB 1.495 70.373 68.868 0.017 0.000 1.109 33 T HN -0.296 nan 8.240 nan 0.000 0.514 34 P HA 0.150 nan 4.420 nan 0.000 0.266 34 P C 0.016 177.301 177.300 -0.026 0.000 1.195 34 P CA -0.179 62.906 63.100 -0.025 0.000 0.768 34 P CB 0.252 31.935 31.700 -0.028 0.000 0.838 35 E N 0.456 120.641 120.200 -0.025 0.000 2.437 35 E HA -0.011 4.336 4.350 -0.005 0.000 0.263 35 E C 0.432 177.025 176.600 -0.012 0.000 1.030 35 E CA 0.351 56.742 56.400 -0.014 0.000 0.934 35 E CB 0.204 29.897 29.700 -0.011 0.000 0.943 35 E HN 0.376 nan 8.360 nan 0.000 0.444 36 T N 1.222 115.777 114.554 0.001 0.000 2.891 36 T HA 0.078 4.425 4.350 -0.005 0.000 0.296 36 T C 1.147 175.836 174.700 -0.019 0.000 1.025 36 T CA 1.327 63.423 62.100 -0.007 0.000 1.149 36 T CB -0.169 68.706 68.868 0.013 0.000 1.007 36 T HN 0.719 nan 8.240 nan 0.000 0.528 37 G N 3.899 112.676 108.800 -0.037 0.000 2.399 37 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.216 37 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.216 37 G C 0.558 175.429 174.900 -0.048 0.000 1.096 37 G CA 0.237 45.313 45.100 -0.040 0.000 0.650 37 G HN 0.995 nan 8.290 nan 0.000 0.512 38 T N 1.510 116.040 114.554 -0.041 0.000 2.726 38 T HA 0.560 4.907 4.350 -0.005 0.000 0.294 38 T C 1.154 175.815 174.700 -0.065 0.000 1.013 38 T CA 1.520 63.593 62.100 -0.045 0.000 0.996 38 T CB 0.555 69.403 68.868 -0.033 0.000 1.016 38 T HN 2.285 nan 8.240 nan 0.000 0.529 39 G N 0.359 109.118 108.800 -0.068 0.000 2.860 39 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.553 39 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.553 39 G C 0.435 175.239 174.900 -0.161 0.000 1.439 39 G CA 0.110 45.154 45.100 -0.093 0.000 0.879 39 G HN 0.656 nan 8.290 nan 0.000 0.545 40 K N -0.108 120.144 120.400 -0.246 0.000 2.116 40 K HA 0.003 4.320 4.320 -0.005 0.000 0.203 40 K C 1.705 177.911 176.600 -0.657 0.000 1.052 40 K CA 0.645 56.689 56.287 -0.406 0.000 0.952 40 K CB 0.134 32.384 32.500 -0.417 0.000 0.729 40 K HN 0.517 nan 8.250 nan 0.000 0.446 41 R N 2.905 122.956 120.500 -0.749 0.000 2.473 41 R HA 0.014 4.351 4.340 -0.005 0.000 0.315 41 R C -2.499 173.633 176.300 -0.281 0.000 0.972 41 R CA -1.136 54.610 56.100 -0.590 0.000 1.047 41 R CB 0.202 30.348 30.300 -0.258 0.000 0.932 41 R HN -0.099 nan 8.270 nan 0.000 0.411 42 P HA 0.172 nan 4.420 nan 0.000 0.276 42 P C 0.263 177.507 177.300 -0.093 0.000 1.244 42 P CA -0.221 62.812 63.100 -0.113 0.000 0.801 42 P CB 0.876 32.539 31.700 -0.062 0.000 1.006 43 K N 1.583 121.936 120.400 -0.079 0.000 2.032 43 K HA -0.275 4.042 4.320 -0.005 0.000 0.218 43 K C 2.235 178.783 176.600 -0.086 0.000 1.054 43 K CA 3.155 59.394 56.287 -0.080 0.000 0.941 43 K CB -2.281 30.189 32.500 -0.051 0.000 0.720 43 K HN 0.557 nan 8.250 nan 0.000 0.449 44 K N 1.352 121.723 120.400 -0.049 0.000 2.442 44 K HA -0.129 4.188 4.320 -0.005 0.000 0.199 44 K C 1.748 178.326 176.600 -0.037 0.000 1.044 44 K CA 1.839 58.109 56.287 -0.029 0.000 0.941 44 K CB -0.453 32.044 32.500 -0.004 0.000 0.759 44 K HN 0.822 nan 8.250 nan 0.000 0.472 45 E N -0.910 119.254 120.200 -0.060 0.000 2.496 45 E HA 0.337 4.684 4.350 -0.005 0.000 0.200 45 E C 0.943 177.434 176.600 -0.182 0.000 1.016 45 E CA -0.128 56.243 56.400 -0.048 0.000 0.962 45 E CB 0.035 29.759 29.700 0.041 0.000 1.071 45 E HN 0.640 nan 8.360 nan 0.000 0.457 46 G N 2.079 110.650 108.800 -0.380 0.000 2.552 46 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.265 46 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.265 46 G C -0.317 174.227 174.900 -0.594 0.000 1.234 46 G CA -0.229 44.296 45.100 -0.959 0.000 0.944 46 G HN 0.314 nan 8.290 nan 0.000 0.568 47 E N -0.388 119.460 120.200 -0.587 0.000 2.312 47 E HA 0.635 4.982 4.350 -0.005 0.000 0.267 47 E C -0.188 176.431 176.600 0.030 0.000 0.894 47 E CA -0.403 55.916 56.400 -0.136 0.000 0.773 47 E CB 2.114 31.823 29.700 0.015 0.000 1.241 47 E HN 1.239 nan 8.360 nan 0.000 0.432 48 A N 3.142 125.994 122.820 0.053 0.000 2.842 48 A HA 0.394 4.711 4.320 -0.005 0.000 0.339 48 A C -0.898 176.744 177.584 0.097 0.000 1.177 48 A CA -0.502 51.596 52.037 0.101 0.000 0.797 48 A CB -0.212 18.853 19.000 0.108 0.000 1.094 48 A HN 0.487 nan 8.150 nan 0.000 0.474 49 L N 2.706 124.005 121.223 0.126 0.000 2.272 49 L HA 0.455 4.792 4.340 -0.005 0.000 0.284 49 L C -0.760 176.215 176.870 0.174 0.000 1.045 49 L CA -0.665 54.252 54.840 0.128 0.000 0.842 49 L CB 1.373 43.536 42.059 0.173 0.000 1.224 49 L HN 0.305 nan 8.230 nan 0.000 0.430 50 V N 2.053 122.031 119.914 0.107 0.000 2.384 50 V HA 0.357 4.474 4.120 -0.005 0.000 0.287 50 V C -0.437 175.688 176.094 0.052 0.000 1.020 50 V CA -0.692 61.686 62.300 0.131 0.000 0.850 50 V CB 1.342 33.234 31.823 0.115 0.000 0.987 50 V HN 0.564 nan 8.190 nan 0.000 0.436 51 H N 2.797 121.874 119.070 0.012 0.000 2.499 51 H HA 0.600 5.153 4.556 -0.005 0.000 0.340 51 H C 0.042 175.366 175.328 -0.006 0.000 1.148 51 H CA -0.570 55.472 56.048 -0.009 0.000 1.215 51 H CB 1.234 30.970 29.762 -0.044 0.000 1.529 51 H HN 0.539 nan 8.280 nan 0.000 0.510 52 R N 3.060 123.610 120.500 0.084 0.000 2.294 52 R HA 0.437 4.774 4.340 -0.005 0.000 0.319 52 R C -1.194 175.139 176.300 0.055 0.000 0.984 52 R CA -0.462 55.670 56.100 0.055 0.000 0.861 52 R CB 0.296 30.606 30.300 0.017 0.000 1.104 52 R HN 0.619 nan 8.270 nan 0.000 0.451 53 I N 4.862 125.465 120.570 0.056 0.000 2.436 53 I HA 0.277 4.444 4.170 -0.005 0.000 0.289 53 I C -0.753 175.394 176.117 0.050 0.000 1.010 53 I CA -1.046 60.281 61.300 0.044 0.000 1.098 53 I CB 2.237 40.248 38.000 0.018 0.000 1.266 53 I HN 0.284 nan 8.210 nan 0.000 0.434 54 V N 7.353 127.281 119.914 0.022 0.000 2.378 54 V HA 0.439 4.556 4.120 -0.005 0.000 0.288 54 V C -0.022 176.081 176.094 0.015 0.000 1.016 54 V CA -0.483 61.824 62.300 0.011 0.000 0.840 54 V CB 1.576 33.407 31.823 0.012 0.000 0.994 54 V HN 0.479 nan 8.190 nan 0.000 0.431 55 L N 3.928 125.162 121.223 0.020 0.000 2.322 55 L HA 0.790 5.127 4.340 -0.005 0.000 0.279 55 L C 0.536 177.425 176.870 0.032 0.000 1.036 55 L CA -0.658 54.196 54.840 0.024 0.000 0.807 55 L CB 1.779 43.867 42.059 0.048 0.000 1.226 55 L HN 0.675 nan 8.230 nan 0.000 0.433 56 A N 4.656 127.495 122.820 0.032 0.000 2.320 56 A HA 0.721 5.038 4.320 -0.005 0.000 0.287 56 A C -0.371 177.270 177.584 0.095 0.000 1.181 56 A CA -0.306 51.763 52.037 0.053 0.000 0.831 56 A CB 0.223 19.241 19.000 0.031 0.000 1.102 56 A HN 0.722 nan 8.150 nan 0.000 0.513 57 I N -1.345 119.321 120.570 0.159 0.000 3.174 57 I HA 0.625 4.792 4.170 -0.005 0.000 0.313 57 I C -1.188 175.099 176.117 0.283 0.000 1.155 57 I CA -1.064 60.395 61.300 0.265 0.000 0.977 57 I CB 2.296 40.435 38.000 0.231 0.000 1.248 57 I HN 0.385 nan 8.210 nan 0.000 0.453 58 D N 1.147 121.746 120.400 0.332 0.000 2.428 58 D HA 0.263 4.900 4.640 -0.005 0.000 0.221 58 D C 0.657 177.116 176.300 0.266 0.000 1.123 58 D CA -0.001 54.159 54.000 0.266 0.000 0.869 58 D CB 0.456 41.415 40.800 0.264 0.000 1.032 58 D HN 0.574 nan 8.370 nan 0.000 0.506 59 H N 1.339 120.464 119.070 0.091 0.000 2.518 59 H HA -0.067 4.486 4.556 -0.005 0.000 0.292 59 H C 1.737 177.088 175.328 0.037 0.000 1.068 59 H CA 1.061 57.141 56.048 0.053 0.000 1.275 59 H CB 0.324 30.095 29.762 0.015 0.000 1.375 59 H HN 0.261 nan 8.280 nan 0.000 0.563 60 S N -0.825 114.976 115.700 0.169 0.000 2.387 60 S HA -0.006 4.461 4.470 -0.005 0.000 0.226 60 S C 2.235 176.893 174.600 0.095 0.000 1.026 60 S CA 0.785 59.051 58.200 0.110 0.000 0.972 60 S CB 0.074 63.340 63.200 0.109 0.000 0.814 60 S HN 0.585 nan 8.310 nan 0.000 0.477 61 A N -0.966 121.931 122.820 0.128 0.000 2.169 61 A HA 0.321 4.638 4.320 -0.005 0.000 0.210 61 A C 0.578 178.271 177.584 0.182 0.000 1.168 61 A CA 0.215 52.355 52.037 0.171 0.000 0.813 61 A CB -0.024 19.134 19.000 0.264 0.000 0.861 61 A HN 0.482 nan 8.150 nan 0.000 0.481 62 Y N 0.404 120.646 120.300 -0.096 0.000 2.511 62 Y HA 0.375 4.921 4.550 -0.005 0.000 0.356 62 Y C -2.828 172.997 175.900 -0.126 0.000 1.002 62 Y CA -2.499 55.534 58.100 -0.111 0.000 1.127 62 Y CB 1.307 39.541 38.460 -0.375 0.000 1.137 62 Y HN 0.066 nan 8.280 nan 0.000 0.652 63 P HA 0.057 nan 4.420 nan 0.000 0.237 63 P C -0.869 176.233 177.300 -0.330 0.000 1.788 63 P CA 0.244 63.179 63.100 -0.277 0.000 1.061 63 P CB -1.086 30.502 31.700 -0.186 0.000 1.967 64 Y N 0.081 120.177 120.300 -0.340 0.000 2.299 64 Y HA 0.511 5.058 4.550 -0.005 0.000 0.335 64 Y C -0.323 175.416 175.900 -0.268 0.000 1.287 64 Y CA -1.187 56.747 58.100 -0.278 0.000 1.424 64 Y CB 0.442 38.820 38.460 -0.137 0.000 1.326 64 Y HN -0.133 nan 8.280 nan 0.000 0.567 65 V N 4.611 124.513 119.914 -0.019 0.000 2.588 65 V HA 0.207 4.324 4.120 -0.005 0.000 0.304 65 V C -0.242 175.890 176.094 0.063 0.000 1.042 65 V CA -1.136 61.108 62.300 -0.094 0.000 0.877 65 V CB 1.488 33.251 31.823 -0.099 0.000 0.996 65 V HN 0.854 nan 8.190 nan 0.000 0.425 66 I N 4.596 125.178 120.570 0.020 0.000 2.919 66 I HA 0.376 4.543 4.170 -0.005 0.000 0.303 66 I C 1.253 177.369 176.117 -0.001 0.000 1.221 66 I CA 2.183 63.489 61.300 0.009 0.000 1.444 66 I CB 0.474 38.426 38.000 -0.081 0.000 1.331 66 I HN 1.011 nan 8.210 nan 0.000 0.572 67 G N 4.466 113.272 108.800 0.010 0.000 2.213 67 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.226 67 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.226 67 G C 0.373 175.342 174.900 0.115 0.000 0.992 67 G CA 0.166 45.352 45.100 0.143 0.000 0.632 67 G HN 0.718 nan 8.290 nan 0.000 0.511 68 Q N 0.243 120.074 119.800 0.051 0.000 2.237 68 Q HA 0.682 5.018 4.340 -0.005 0.000 0.219 68 Q C -0.234 175.765 176.000 -0.002 0.000 0.999 68 Q CA -0.090 55.737 55.803 0.040 0.000 0.959 68 Q CB 1.211 29.981 28.738 0.052 0.000 1.173 68 Q HN 0.266 nan 8.270 nan 0.000 0.527 69 S N -0.568 115.145 115.700 0.022 0.000 2.537 69 S HA 0.654 5.121 4.470 -0.005 0.000 0.301 69 S C -0.479 174.201 174.600 0.132 0.000 1.092 69 S CA -0.824 57.404 58.200 0.046 0.000 1.048 69 S CB 1.702 64.897 63.200 -0.008 0.000 1.053 69 S HN 0.679 nan 8.310 nan 0.000 0.501 70 G N 0.374 109.331 108.800 0.262 0.000 2.410 70 G HA2 0.626 4.583 3.960 -0.005 0.000 0.330 70 G HA3 0.626 4.583 3.960 -0.005 0.000 0.330 70 G C -0.291 174.713 174.900 0.174 0.000 1.142 70 G CA -0.801 44.498 45.100 0.332 0.000 0.902 70 G HN 0.812 nan 8.290 nan 0.000 0.491 71 G N -0.826 108.059 108.800 0.141 0.000 2.415 71 G HA2 0.558 4.515 3.960 -0.005 0.000 0.327 71 G HA3 0.558 4.515 3.960 -0.005 0.000 0.327 71 G C -0.994 173.926 174.900 0.033 0.000 1.182 71 G CA -0.352 44.782 45.100 0.057 0.000 0.924 71 G HN 0.703 nan 8.290 nan 0.000 0.470 72 V N 2.393 122.316 119.914 0.015 0.000 2.715 72 V HA 0.503 4.620 4.120 -0.005 0.000 0.310 72 V C -0.239 175.860 176.094 0.008 0.000 1.054 72 V CA -0.712 61.594 62.300 0.010 0.000 0.928 72 V CB 2.013 33.840 31.823 0.006 0.000 1.007 72 V HN 0.647 nan 8.190 nan 0.000 0.437 73 I N 4.934 125.496 120.570 -0.013 0.000 2.390 73 I HA 0.359 4.526 4.170 -0.005 0.000 0.283 73 I C -2.518 173.506 176.117 -0.156 0.000 1.016 73 I CA -1.877 59.398 61.300 -0.041 0.000 1.151 73 I CB 2.056 40.049 38.000 -0.011 0.000 1.293 73 I HN 0.422 nan 8.210 nan 0.000 0.458 74 P HA 0.152 nan 4.420 nan 0.000 0.271 74 P C -2.368 174.706 177.300 -0.377 0.000 1.220 74 P CA -1.081 61.682 63.100 -0.562 0.000 0.768 74 P CB -0.192 31.174 31.700 -0.556 0.000 0.848 75 P HA 0.241 nan 4.420 nan 0.000 0.268 75 P C 0.390 177.678 177.300 -0.021 0.000 1.205 75 P CA 0.780 63.752 63.100 -0.214 0.000 0.771 75 P CB 0.435 31.989 31.700 -0.242 0.000 0.858 76 G N 2.038 110.876 108.800 0.063 0.000 2.343 76 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.562 76 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.562 76 G C -1.694 173.213 174.900 0.013 0.000 1.269 76 G CA -0.783 44.385 45.100 0.113 0.000 1.011 76 G HN 0.505 nan 8.290 nan 0.000 0.498 77 E N 0.301 120.431 120.200 -0.118 0.000 2.165 77 E HA 0.352 4.699 4.350 -0.005 0.000 0.266 77 E C -1.192 175.037 176.600 -0.619 0.000 0.889 77 E CA -0.846 55.363 56.400 -0.318 0.000 0.756 77 E CB 2.132 31.732 29.700 -0.166 0.000 1.131 77 E HN 0.432 nan 8.360 nan 0.000 0.411 78 D N 4.506 124.330 120.400 -0.959 0.000 2.389 78 D HA 0.015 4.652 4.640 -0.005 0.000 0.263 78 D C -1.660 174.431 176.300 -0.348 0.000 1.255 78 D CA -2.043 51.416 54.000 -0.902 0.000 0.914 78 D CB 1.086 41.487 40.800 -0.664 0.000 1.116 78 D HN 0.134 nan 8.370 nan 0.000 0.502 79 P HA -0.182 nan 4.420 nan 0.000 0.215 79 P C 1.165 178.418 177.300 -0.078 0.000 1.157 79 P CA 1.080 64.126 63.100 -0.090 0.000 0.874 79 P CB 0.208 31.895 31.700 -0.023 0.000 0.790 80 E N 0.091 120.250 120.200 -0.069 0.000 2.118 80 E HA -0.228 4.119 4.350 -0.005 0.000 0.195 80 E C 1.730 178.290 176.600 -0.067 0.000 0.992 80 E CA 1.261 57.628 56.400 -0.055 0.000 0.804 80 E CB -0.134 29.540 29.700 -0.042 0.000 0.741 80 E HN 0.194 nan 8.360 nan 0.000 0.458 81 K N 0.395 120.736 120.400 -0.098 0.000 2.062 81 K HA -0.127 4.189 4.320 -0.005 0.000 0.205 81 K C 2.296 178.847 176.600 -0.083 0.000 1.051 81 K CA 1.028 57.258 56.287 -0.094 0.000 0.941 81 K CB -0.095 32.329 32.500 -0.127 0.000 0.719 81 K HN -0.011 nan 8.250 nan 0.000 0.440 82 K N 1.029 121.372 120.400 -0.095 0.000 2.057 82 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 82 K C 2.137 178.706 176.600 -0.052 0.000 1.049 82 K CA 1.186 57.429 56.287 -0.073 0.000 0.931 82 K CB -0.070 32.383 32.500 -0.078 0.000 0.714 82 K HN 0.114 nan 8.250 nan 0.000 0.440 83 A N 1.453 124.244 122.820 -0.048 0.000 1.902 83 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 83 A C 1.737 179.302 177.584 -0.031 0.000 1.181 83 A CA 1.531 53.548 52.037 -0.034 0.000 0.623 83 A CB -0.268 18.715 19.000 -0.029 0.000 0.818 83 A HN 0.292 nan 8.150 nan 0.000 0.443 84 K N -0.865 119.514 120.400 -0.036 0.000 2.486 84 K HA 0.174 4.491 4.320 -0.005 0.000 0.194 84 K C 0.724 177.306 176.600 -0.031 0.000 1.033 84 K CA 0.349 56.617 56.287 -0.031 0.000 1.004 84 K CB -0.284 32.196 32.500 -0.033 0.000 0.798 84 K HN 0.626 nan 8.250 nan 0.000 0.495 85 G N 2.000 110.778 108.800 -0.036 0.000 2.331 85 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.254 85 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.254 85 G C 0.084 174.963 174.900 -0.034 0.000 0.879 85 G CA -0.290 44.789 45.100 -0.034 0.000 1.287 85 G HN 0.114 nan 8.290 nan 0.000 0.383 86 L N 1.197 122.396 121.223 -0.040 0.000 2.575 86 L HA 0.537 4.874 4.340 -0.005 0.000 0.228 86 L C 2.455 179.304 176.870 -0.034 0.000 1.075 86 L CA 1.762 56.580 54.840 -0.037 0.000 0.867 86 L CB -0.346 41.687 42.059 -0.044 0.000 1.097 86 L HN 1.826 nan 8.230 nan 0.000 0.485 87 A N -0.501 122.297 122.820 -0.037 0.000 4.159 87 A HA -0.430 3.887 4.320 -0.005 0.000 0.263 87 A C 1.657 179.220 177.584 -0.035 0.000 0.889 87 A CA 1.654 53.672 52.037 -0.033 0.000 1.227 87 A CB -1.945 17.040 19.000 -0.025 0.000 1.051 87 A HN 0.405 nan 8.150 nan 0.000 0.820 88 D N -1.569 118.808 120.400 -0.039 0.000 2.113 88 D HA 0.176 4.813 4.640 -0.005 0.000 0.206 88 D C 1.514 177.778 176.300 -0.061 0.000 0.979 88 D CA 2.788 56.764 54.000 -0.041 0.000 0.862 88 D CB 0.020 40.797 40.800 -0.037 0.000 1.013 88 D HN 1.089 nan 8.370 nan 0.000 0.455 89 V N -0.861 119.003 119.914 -0.082 0.000 0.449 89 V HA -0.303 3.814 4.120 -0.005 0.000 0.083 89 V C 1.251 177.235 176.094 -0.183 0.000 2.726 89 V CA 1.513 63.738 62.300 -0.125 0.000 3.784 89 V CB -2.075 29.684 31.823 -0.106 0.000 1.096 89 V HN 0.492 nan 8.190 nan 0.000 1.124 90 G N -1.640 107.084 108.800 -0.127 0.000 2.432 90 G HA2 0.329 4.286 3.960 -0.005 0.000 0.239 90 G HA3 0.329 4.286 3.960 -0.005 0.000 0.239 90 G C -0.611 174.221 174.900 -0.113 0.000 1.291 90 G CA 0.029 45.059 45.100 -0.116 0.000 0.863 90 G HN 0.338 nan 8.290 nan 0.000 0.560 91 Y N 0.383 120.648 120.300 -0.058 0.000 2.712 91 Y HA 0.137 4.683 4.550 -0.006 0.000 0.333 91 Y C 1.731 177.599 175.900 -0.052 0.000 1.225 91 Y CA 0.689 58.754 58.100 -0.060 0.000 1.499 91 Y CB 0.591 39.003 38.460 -0.079 0.000 1.288 91 Y HN 0.579 nan 8.280 nan 0.000 0.575 92 T N 2.132 116.764 114.554 0.130 0.000 2.860 92 T HA 0.293 4.640 4.350 -0.005 0.000 0.299 92 T C -0.103 174.621 174.700 0.040 0.000 1.045 92 T CA -0.948 61.186 62.100 0.057 0.000 1.071 92 T CB 0.318 69.203 68.868 0.027 0.000 0.985 92 T HN 0.386 nan 8.240 nan 0.000 0.537 93 V N 4.269 124.190 119.914 0.012 0.000 2.763 93 V HA 0.252 4.369 4.120 -0.005 0.000 0.306 93 V C 0.726 176.788 176.094 -0.054 0.000 1.059 93 V CA 0.022 62.316 62.300 -0.009 0.000 1.138 93 V CB 0.405 32.227 31.823 -0.001 0.000 0.940 93 V HN 0.812 nan 8.190 nan 0.000 0.489 94 R N 3.823 124.277 120.500 -0.078 0.000 2.393 94 R HA 0.640 4.977 4.340 -0.005 0.000 0.310 94 R C -0.804 175.308 176.300 -0.313 0.000 0.968 94 R CA -0.383 55.595 56.100 -0.204 0.000 0.867 94 R CB 1.184 31.387 30.300 -0.160 0.000 1.124 94 R HN 0.619 nan 8.270 nan 0.000 0.450 95 L N 3.573 124.507 121.223 -0.481 0.000 2.343 95 L HA 0.516 4.853 4.340 -0.005 0.000 0.275 95 L C -0.840 175.540 176.870 -0.817 0.000 1.056 95 L CA -0.644 53.935 54.840 -0.435 0.000 0.804 95 L CB 0.765 42.655 42.059 -0.281 0.000 1.203 95 L HN 0.528 nan 8.230 nan 0.000 0.440 96 Y N -0.215 119.981 120.300 -0.174 0.000 2.433 96 Y HA 0.218 4.765 4.550 -0.004 0.000 0.337 96 Y C 0.104 176.044 175.900 0.067 0.000 1.026 96 Y CA -0.765 57.254 58.100 -0.135 0.000 1.037 96 Y CB 2.153 40.446 38.460 -0.278 0.000 1.245 96 Y HN 0.406 nan 8.280 nan 0.000 0.443 97 S N 3.990 119.760 115.700 0.116 0.000 2.509 97 S HA 0.233 4.700 4.470 -0.005 0.000 0.287 97 S C 0.232 174.847 174.600 0.024 0.000 1.248 97 S CA -0.344 57.861 58.200 0.007 0.000 1.089 97 S CB -0.324 62.806 63.200 -0.117 0.000 0.900 97 S HN 0.417 nan 8.310 nan 0.000 0.496 98 I N 3.023 123.529 120.570 -0.108 0.000 2.742 98 I HA -0.051 4.116 4.170 -0.005 0.000 0.287 98 I C 1.208 177.128 176.117 -0.327 0.000 1.186 98 I CA -0.034 61.030 61.300 -0.394 0.000 1.417 98 I CB 0.497 38.217 38.000 -0.466 0.000 1.377 98 I HN 0.785 nan 8.210 nan 0.000 0.556 99 A N 4.810 127.410 122.820 -0.367 0.000 2.197 99 A HA 0.100 4.417 4.320 -0.005 0.000 0.210 99 A C 0.998 178.431 177.584 -0.253 0.000 1.180 99 A CA 0.101 51.992 52.037 -0.245 0.000 0.846 99 A CB 0.002 18.908 19.000 -0.155 0.000 0.884 99 A HN 0.706 nan 8.150 nan 0.000 0.487 100 S N 1.153 116.670 115.700 -0.305 0.000 2.586 100 S HA 0.547 5.014 4.470 -0.005 0.000 0.274 100 S C -2.758 171.681 174.600 -0.269 0.000 1.281 100 S CA -1.533 56.466 58.200 -0.335 0.000 1.035 100 S CB 0.956 64.040 63.200 -0.194 0.000 0.962 100 S HN 0.190 nan 8.310 nan 0.000 0.512 101 P HA 0.200 nan 4.420 nan 0.000 0.272 101 P C 0.661 177.906 177.300 -0.091 0.000 1.230 101 P CA -0.333 62.582 63.100 -0.308 0.000 0.788 101 P CB 0.469 31.837 31.700 -0.553 0.000 0.949 102 S N 1.078 116.694 115.700 -0.139 0.000 2.407 102 S HA -0.238 4.229 4.470 -0.005 0.000 0.244 102 S C 1.225 175.514 174.600 -0.518 0.000 1.077 102 S CA 1.948 59.891 58.200 -0.429 0.000 1.159 102 S CB -1.311 61.615 63.200 -0.456 0.000 1.045 102 S HN 0.581 nan 8.310 nan 0.000 0.438 103 Y N 1.729 122.031 120.300 0.004 0.000 2.583 103 Y HA 0.436 4.983 4.550 -0.005 0.000 0.294 103 Y C 0.856 176.823 175.900 0.112 0.000 1.170 103 Y CA -0.221 57.937 58.100 0.096 0.000 1.265 103 Y CB -0.513 37.972 38.460 0.043 0.000 1.119 103 Y HN 0.056 nan 8.280 nan 0.000 0.522 104 S N -0.859 114.980 115.700 0.231 0.000 3.662 104 S HA -0.218 4.249 4.470 -0.005 0.000 0.787 104 S C -0.574 174.116 174.600 0.151 0.000 1.315 104 S CA -0.992 57.288 58.200 0.134 0.000 1.186 104 S CB -0.776 62.488 63.200 0.107 0.000 0.500 104 S HN 0.325 nan 8.310 nan 0.000 0.528 105 F N 2.056 122.100 119.950 0.157 0.000 2.607 105 F HA 0.378 4.902 4.527 -0.005 0.000 0.374 105 F C 1.849 177.732 175.800 0.138 0.000 1.104 105 F CA 1.275 59.375 58.000 0.166 0.000 1.296 105 F CB -0.071 38.962 39.000 0.055 0.000 1.085 105 F HN 1.101 nan 8.300 nan 0.000 0.584 106 G N 3.638 112.648 108.800 0.350 0.000 2.166 106 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.260 106 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.260 106 G C 0.715 175.612 174.900 -0.005 0.000 0.986 106 G CA 0.201 45.376 45.100 0.124 0.000 0.683 106 G HN 0.760 nan 8.290 nan 0.000 0.527 107 M N -1.805 117.787 119.600 -0.014 0.000 2.333 107 M HA -0.245 4.232 4.480 -0.005 0.000 0.199 107 M C 1.569 177.854 176.300 -0.026 0.000 0.376 107 M CA 1.849 57.121 55.300 -0.046 0.000 0.440 107 M CB -0.977 31.471 32.600 -0.252 0.000 1.506 107 M HN 0.508 nan 8.290 nan 0.000 0.889 108 K N 0.455 120.853 120.400 -0.004 0.000 2.365 108 K HA 0.008 4.325 4.320 -0.005 0.000 0.199 108 K C 0.554 177.088 176.600 -0.110 0.000 1.045 108 K CA 0.799 57.064 56.287 -0.036 0.000 0.962 108 K CB 0.004 32.498 32.500 -0.011 0.000 0.759 108 K HN 0.515 nan 8.250 nan 0.000 0.469 109 E N 0.882 120.962 120.200 -0.200 0.000 2.440 109 E HA -0.207 4.140 4.350 -0.005 0.000 0.246 109 E C -0.093 176.106 176.600 -0.668 0.000 1.165 109 E CA 0.793 56.800 56.400 -0.655 0.000 0.726 109 E CB -0.794 28.744 29.700 -0.271 0.000 1.271 109 E HN 0.525 nan 8.360 nan 0.000 0.397 110 D N -0.537 119.658 120.400 -0.343 0.000 2.423 110 D HA 0.007 4.644 4.640 -0.005 0.000 0.208 110 D C 0.559 176.850 176.300 -0.016 0.000 1.068 110 D CA 0.508 54.431 54.000 -0.127 0.000 0.860 110 D CB 0.136 40.908 40.800 -0.047 0.000 0.992 110 D HN 0.328 nan 8.370 nan 0.000 0.504 111 N N 0.019 118.740 118.700 0.034 0.000 3.157 111 N HA 0.489 5.226 4.740 -0.005 0.000 0.291 111 N C -1.552 174.102 175.510 0.239 0.000 1.515 111 N CA -1.007 52.121 53.050 0.129 0.000 0.807 111 N CB 1.753 40.283 38.487 0.071 0.000 1.672 111 N HN 0.041 nan 8.380 nan 0.000 0.592 112 I N -1.363 119.244 120.570 0.061 0.000 2.752 112 I HA 0.409 4.576 4.170 -0.005 0.000 0.295 112 I C -1.518 174.413 176.117 -0.310 0.000 1.219 112 I CA -0.503 60.701 61.300 -0.160 0.000 1.030 112 I CB 2.056 39.846 38.000 -0.351 0.000 1.259 112 I HN 0.664 nan 8.210 nan 0.000 0.423 113 E N 5.504 125.405 120.200 -0.497 0.000 2.312 113 E HA 0.595 4.942 4.350 -0.005 0.000 0.267 113 E C -1.823 174.343 176.600 -0.724 0.000 0.894 113 E CA -0.596 55.561 56.400 -0.406 0.000 0.773 113 E CB 2.775 32.387 29.700 -0.146 0.000 1.241 113 E HN 0.282 nan 8.360 nan 0.000 0.432 114 F N 0.674 120.560 119.950 -0.105 0.000 2.599 114 F HA 0.443 4.966 4.527 -0.005 0.000 0.311 114 F C -0.419 175.330 175.800 -0.085 0.000 1.076 114 F CA -1.005 56.925 58.000 -0.117 0.000 0.937 114 F CB 1.461 40.351 39.000 -0.183 0.000 1.282 114 F HN 0.236 nan 8.300 nan 0.000 0.460 115 I N 4.507 125.163 120.570 0.143 0.000 2.428 115 I HA 0.383 4.550 4.170 -0.005 0.000 0.279 115 I C -0.626 175.552 176.117 0.103 0.000 1.040 115 I CA -0.149 61.209 61.300 0.096 0.000 1.171 115 I CB 0.535 38.578 38.000 0.073 0.000 1.312 115 I HN 0.447 nan 8.210 nan 0.000 0.470 116 I N 5.262 125.862 120.570 0.050 0.000 2.441 116 I HA 0.381 4.548 4.170 -0.005 0.000 0.295 116 I C 0.028 176.191 176.117 0.077 0.000 0.994 116 I CA -0.769 60.528 61.300 -0.005 0.000 1.144 116 I CB 2.458 40.288 38.000 -0.283 0.000 1.314 116 I HN 0.428 nan 8.210 nan 0.000 0.445 117 K N 6.014 126.485 120.400 0.119 0.000 2.270 117 K HA 0.481 4.798 4.320 -0.005 0.000 0.255 117 K C -0.562 176.109 176.600 0.118 0.000 0.936 117 K CA -0.737 55.636 56.287 0.143 0.000 0.809 117 K CB 1.315 33.916 32.500 0.168 0.000 1.131 117 K HN 0.474 nan 8.250 nan 0.000 0.427 118 R N 2.874 123.443 120.500 0.115 0.000 2.483 118 R HA -0.051 4.286 4.340 -0.005 0.000 0.329 118 R C -0.492 175.874 176.300 0.111 0.000 0.961 118 R CA 0.111 56.263 56.100 0.087 0.000 1.041 118 R CB 0.096 30.455 30.300 0.097 0.000 0.930 118 R HN 0.540 nan 8.270 nan 0.000 0.413 119 D N 3.420 123.871 120.400 0.084 0.000 2.494 119 D HA 0.093 4.730 4.640 -0.005 0.000 0.217 119 D C -0.574 175.749 176.300 0.038 0.000 1.153 119 D CA -0.141 53.910 54.000 0.085 0.000 0.954 119 D CB 0.120 40.969 40.800 0.081 0.000 1.034 119 D HN 0.374 nan 8.370 nan 0.000 0.518 120 N N 2.761 121.469 118.700 0.014 0.000 2.592 120 N HA 0.345 5.082 4.740 -0.005 0.000 0.292 120 N C 0.941 176.341 175.510 -0.184 0.000 1.260 120 N CA -0.670 52.279 53.050 -0.169 0.000 0.910 120 N CB 1.310 39.531 38.487 -0.443 0.000 1.257 120 N HN 0.170 nan 8.380 nan 0.000 0.569 121 I N -0.586 119.787 120.570 -0.328 0.000 3.132 121 I HA 0.176 4.343 4.170 -0.005 0.000 0.255 121 I C -0.040 176.073 176.117 -0.007 0.000 1.118 121 I CA 0.516 61.780 61.300 -0.060 0.000 1.463 121 I CB -0.552 37.551 38.000 0.172 0.000 1.356 121 I HN 0.509 nan 8.210 nan 0.000 0.463 126 G N 1.215 110.039 108.800 0.039 0.000 2.232 126 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.226 126 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.226 126 G C -0.445 174.477 174.900 0.037 0.000 0.996 126 G CA 0.263 45.356 45.100 -0.012 0.000 0.626 126 G HN 0.934 nan 8.290 nan 0.000 0.509 127 N N 0.345 119.114 118.700 0.114 0.000 2.508 127 N HA 0.586 5.323 4.740 -0.005 0.000 0.285 127 N C 0.140 175.814 175.510 0.273 0.000 1.144 127 N CA -0.831 52.318 53.050 0.166 0.000 0.978 127 N CB 2.129 40.659 38.487 0.072 0.000 1.180 127 N HN 0.236 nan 8.380 nan 0.000 0.484 128 I N 0.612 121.328 120.570 0.244 0.000 2.710 128 I HA -0.180 3.987 4.170 -0.005 0.000 0.286 128 I C 1.211 177.250 176.117 -0.131 0.000 1.181 128 I CA 0.562 61.858 61.300 -0.006 0.000 1.430 128 I CB 0.813 38.778 38.000 -0.059 0.000 1.367 128 I HN 0.796 nan 8.210 nan 0.000 0.577 129 Q N 5.147 124.785 119.800 -0.271 0.000 2.534 129 Q HA 0.235 4.572 4.340 -0.005 0.000 0.252 129 Q C -0.849 174.729 176.000 -0.703 0.000 0.850 129 Q CA 0.086 55.624 55.803 -0.442 0.000 0.974 129 Q CB 0.673 29.170 28.738 -0.402 0.000 1.205 129 Q HN 0.563 nan 8.270 nan 0.000 0.593 130 F N 0.534 120.402 119.950 -0.136 0.000 2.588 130 F HA 0.504 5.028 4.527 -0.006 0.000 0.314 130 F C -0.680 175.032 175.800 -0.147 0.000 1.069 130 F CA -0.840 57.097 58.000 -0.106 0.000 0.931 130 F CB 1.993 40.950 39.000 -0.071 0.000 1.260 130 F HN -0.281 nan 8.300 nan 0.000 0.465 131 K N 0.953 121.424 120.400 0.119 0.000 2.535 131 K HA 0.572 4.889 4.320 -0.005 0.000 0.253 131 K C -0.182 176.430 176.600 0.019 0.000 0.953 131 K CA -0.526 55.771 56.287 0.017 0.000 0.863 131 K CB 1.369 33.871 32.500 0.003 0.000 1.111 131 K HN 0.849 nan 8.250 nan 0.000 0.431 132 G N 2.351 111.151 108.800 0.001 0.000 2.305 132 G HA2 0.034 3.991 3.960 -0.005 0.000 0.243 132 G HA3 0.034 3.991 3.960 -0.005 0.000 0.243 132 G C 0.982 175.860 174.900 -0.036 0.000 1.288 132 G CA -0.509 44.585 45.100 -0.010 0.000 0.901 132 G HN 0.462 nan 8.290 nan 0.000 0.516 133 V N 2.581 122.444 119.914 -0.085 0.000 2.229 133 V HA -0.217 3.900 4.120 -0.005 0.000 0.243 133 V C 2.883 178.888 176.094 -0.148 0.000 1.042 133 V CA 2.152 64.341 62.300 -0.184 0.000 1.000 133 V CB -0.776 30.787 31.823 -0.434 0.000 0.637 133 V HN 0.892 nan 8.190 nan 0.000 0.446 134 C N 0.682 119.910 119.300 -0.120 0.000 2.466 134 C HA -0.094 4.363 4.460 -0.005 0.000 0.278 134 C C 3.384 178.408 174.990 0.056 0.000 1.288 134 C CA 1.229 60.243 59.018 -0.007 0.000 1.722 134 C CB -1.014 26.747 27.740 0.036 0.000 2.017 134 C HN 0.786 nan 8.230 nan 0.000 0.488 135 S N 1.172 116.905 115.700 0.056 0.000 2.383 135 S HA -0.186 4.281 4.470 -0.005 0.000 0.229 135 S C 1.638 176.188 174.600 -0.082 0.000 1.030 135 S CA 1.838 60.039 58.200 0.002 0.000 1.002 135 S CB -0.736 62.506 63.200 0.070 0.000 0.829 135 S HN 0.730 nan 8.310 nan 0.000 0.467 136 N N 0.638 119.309 118.700 -0.048 0.000 2.216 136 N HA -0.054 4.683 4.740 -0.005 0.000 0.183 136 N C 1.574 177.030 175.510 -0.090 0.000 1.017 136 N CA 1.392 54.398 53.050 -0.073 0.000 0.861 136 N CB -0.513 37.954 38.487 -0.034 0.000 0.986 136 N HN 0.632 nan 8.380 nan 0.000 0.428 137 Y N 2.075 122.282 120.300 -0.155 0.000 2.097 137 Y HA -0.195 4.352 4.550 -0.006 0.000 0.282 137 Y C 2.341 178.131 175.900 -0.183 0.000 1.152 137 Y CA 1.633 59.639 58.100 -0.157 0.000 1.136 137 Y CB -0.371 37.991 38.460 -0.164 0.000 0.975 137 Y HN -0.096 nan 8.280 nan 0.000 0.498 138 M N -0.352 118.954 119.600 -0.490 0.000 2.065 138 M HA -0.258 4.219 4.480 -0.005 0.000 0.259 138 M C 2.325 178.318 176.300 -0.512 0.000 1.069 138 M CA 1.698 56.630 55.300 -0.613 0.000 1.110 138 M CB -1.900 30.396 32.600 -0.506 0.000 1.328 138 M HN 0.433 nan 8.290 nan 0.000 0.405 139 C N 0.785 119.806 119.300 -0.466 0.000 2.466 139 C HA -0.107 4.350 4.460 -0.005 0.000 0.283 139 C C 1.642 176.298 174.990 -0.556 0.000 1.472 139 C CA 0.547 59.148 59.018 -0.695 0.000 1.765 139 C CB -1.278 26.008 27.740 -0.757 0.000 1.724 139 C HN 0.474 nan 8.230 nan 0.000 0.560 140 D N 0.009 120.186 120.400 -0.371 0.000 2.369 140 D HA 0.196 4.833 4.640 -0.005 0.000 0.211 140 D C 0.571 176.731 176.300 -0.234 0.000 1.077 140 D CA 0.074 53.930 54.000 -0.239 0.000 0.842 140 D CB -0.027 40.683 40.800 -0.150 0.000 0.947 140 D HN 0.415 nan 8.370 nan 0.000 0.509 141 L N 1.028 122.053 121.223 -0.330 0.000 2.514 141 L HA 0.049 4.386 4.340 -0.005 0.000 0.280 141 L C 0.708 177.485 176.870 -0.155 0.000 1.223 141 L CA 0.602 55.271 54.840 -0.285 0.000 0.864 141 L CB 0.468 42.322 42.059 -0.342 0.000 1.118 141 L HN -0.332 nan 8.230 nan 0.000 0.494 142 K N 3.802 124.135 120.400 -0.111 0.000 2.203 142 K HA 0.416 4.733 4.320 -0.005 0.000 0.251 142 K C -2.407 174.160 176.600 -0.056 0.000 0.944 142 K CA -1.853 54.395 56.287 -0.065 0.000 0.829 142 K CB 1.431 33.904 32.500 -0.045 0.000 1.125 142 K HN 0.217 nan 8.250 nan 0.000 0.430 143 P HA -0.077 nan 4.420 nan 0.000 0.261 143 P C 0.498 177.780 177.300 -0.029 0.000 1.183 143 P CA 1.101 64.182 63.100 -0.031 0.000 0.761 143 P CB 0.477 32.165 31.700 -0.021 0.000 0.785 144 G N 2.241 111.023 108.800 -0.030 0.000 2.259 144 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.217 144 G HA3 -0.182 3.774 3.960 -0.005 0.000 0.217 144 G C 0.127 175.009 174.900 -0.031 0.000 1.001 144 G CA -0.338 44.746 45.100 -0.027 0.000 0.627 144 G HN 0.482 nan 8.290 nan 0.000 0.501 145 D N 1.044 121.421 120.400 -0.038 0.000 2.362 145 D HA 0.433 5.070 4.640 -0.005 0.000 0.238 145 D C 0.479 176.759 176.300 -0.034 0.000 1.212 145 D CA 0.413 54.392 54.000 -0.034 0.000 0.902 145 D CB 0.726 41.494 40.800 -0.054 0.000 1.180 145 D HN 0.506 nan 8.370 nan 0.000 0.445 146 E N 0.075 120.265 120.200 -0.016 0.000 2.171 146 E HA 0.431 4.778 4.350 -0.005 0.000 0.271 146 E C -1.402 175.205 176.600 0.011 0.000 0.916 146 E CA -0.749 55.636 56.400 -0.026 0.000 0.774 146 E CB 1.327 31.004 29.700 -0.038 0.000 1.128 146 E HN 0.035 nan 8.360 nan 0.000 0.403 147 V N 3.572 123.477 119.914 -0.014 0.000 2.417 147 V HA 0.233 4.350 4.120 -0.005 0.000 0.291 147 V C -0.099 175.984 176.094 -0.017 0.000 1.024 147 V CA -0.741 61.578 62.300 0.032 0.000 0.861 147 V CB 1.807 33.627 31.823 -0.004 0.000 0.985 147 V HN 0.745 nan 8.190 nan 0.000 0.436 148 T N 7.266 121.823 114.554 0.004 0.000 2.752 148 T HA 0.474 4.821 4.350 -0.005 0.000 0.295 148 T C -0.055 174.640 174.700 -0.008 0.000 0.923 148 T CA 0.139 62.224 62.100 -0.024 0.000 1.112 148 T CB 0.105 68.959 68.868 -0.025 0.000 0.884 148 T HN 0.454 nan 8.240 nan 0.000 0.525 149 M N 2.125 121.720 119.600 -0.009 0.000 2.664 149 M HA 0.507 4.984 4.480 -0.005 0.000 0.314 149 M C 0.067 176.433 176.300 0.111 0.000 1.200 149 M CA -0.745 54.569 55.300 0.024 0.000 0.916 149 M CB 2.483 35.065 32.600 -0.030 0.000 1.717 149 M HN 0.466 nan 8.290 nan 0.000 0.470 150 T N 0.213 114.872 114.554 0.175 0.000 2.896 150 T HA 0.821 5.168 4.350 -0.005 0.000 0.297 150 T C -0.257 174.664 174.700 0.369 0.000 1.108 150 T CA 0.311 62.570 62.100 0.264 0.000 1.004 150 T CB 2.087 71.051 68.868 0.160 0.000 1.159 150 T HN 1.051 nan 8.240 nan 0.000 0.499 151 G N 2.379 111.391 108.800 0.354 0.000 2.428 151 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.202 151 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.202 151 G C -3.160 171.779 174.900 0.064 0.000 1.247 151 G CA -1.073 44.165 45.100 0.229 0.000 1.020 151 G HN 0.706 nan 8.290 nan 0.000 0.529 152 P HA 0.451 nan 4.420 nan 0.000 0.271 152 P C -0.419 176.885 177.300 0.006 0.000 1.233 152 P CA 0.240 63.295 63.100 -0.075 0.000 0.789 152 P CB 1.256 32.847 31.700 -0.182 0.000 0.951 153 S N 0.413 116.138 115.700 0.041 0.000 2.561 153 S HA 0.688 5.155 4.470 -0.005 0.000 0.303 153 S C -0.629 173.989 174.600 0.031 0.000 1.110 153 S CA 0.166 58.386 58.200 0.032 0.000 1.034 153 S CB -0.229 62.992 63.200 0.036 0.000 1.010 153 S HN 0.900 nan 8.310 nan 0.000 0.482 154 G N 3.405 112.226 108.800 0.034 0.000 2.784 154 G HA2 0.023 3.980 3.960 -0.005 0.000 0.686 154 G HA3 0.023 3.980 3.960 -0.005 0.000 0.686 154 G C -0.630 174.312 174.900 0.070 0.000 1.156 154 G CA -0.150 44.985 45.100 0.059 0.000 0.757 154 G HN 1.106 nan 8.290 nan 0.000 0.642 155 K N 0.223 120.679 120.400 0.093 0.000 3.307 155 K HA 0.444 4.761 4.320 -0.005 0.000 0.188 155 K C 0.454 177.139 176.600 0.143 0.000 1.063 155 K CA -0.745 55.600 56.287 0.097 0.000 0.949 155 K CB 0.685 33.219 32.500 0.057 0.000 0.707 155 K HN 0.248 nan 8.250 nan 0.000 0.441 156 K N 0.208 120.733 120.400 0.207 0.000 2.362 156 K HA 0.188 4.505 4.320 -0.005 0.000 0.203 156 K C -0.204 176.634 176.600 0.397 0.000 1.198 156 K CA 0.068 56.526 56.287 0.285 0.000 0.908 156 K CB 0.143 32.802 32.500 0.265 0.000 1.236 156 K HN 0.204 nan 8.250 nan 0.000 0.487 157 F N 3.191 123.286 119.950 0.240 0.000 2.679 157 F HA 0.197 4.720 4.527 -0.006 0.000 0.351 157 F C -0.260 175.609 175.800 0.115 0.000 1.279 157 F CA 0.053 58.204 58.000 0.251 0.000 1.227 157 F CB -0.336 38.793 39.000 0.215 0.000 1.623 157 F HN -0.140 nan 8.300 nan 0.000 0.666 158 L N 3.614 124.815 121.223 -0.037 0.000 2.327 158 L HA 0.489 4.826 4.340 -0.005 0.000 0.258 158 L C -0.584 176.155 176.870 -0.218 0.000 1.024 158 L CA -1.219 53.576 54.840 -0.075 0.000 0.825 158 L CB 2.156 44.204 42.059 -0.018 0.000 1.386 158 L HN 0.122 nan 8.230 nan 0.000 0.417 159 L N 1.177 122.283 121.223 -0.196 0.000 2.421 159 L HA 0.400 4.737 4.340 -0.005 0.000 0.263 159 L C -2.037 174.712 176.870 -0.202 0.000 1.122 159 L CA -1.688 53.010 54.840 -0.237 0.000 0.804 159 L CB 0.540 42.459 42.059 -0.234 0.000 1.150 159 L HN 0.293 nan 8.230 nan 0.000 0.457 160 P HA -0.000 nan 4.420 nan 0.000 0.266 160 P C -0.506 176.757 177.300 -0.062 0.000 1.195 160 P CA -0.018 62.986 63.100 -0.161 0.000 0.768 160 P CB 0.293 31.865 31.700 -0.214 0.000 0.838 161 N N -0.235 118.452 118.700 -0.022 0.000 2.280 161 N HA 0.007 4.744 4.740 -0.005 0.000 0.192 161 N C -0.109 175.422 175.510 0.035 0.000 1.109 161 N CA -0.003 53.048 53.050 0.003 0.000 0.855 161 N CB -0.318 38.166 38.487 -0.004 0.000 0.974 161 N HN 0.415 nan 8.380 nan 0.000 0.482 162 T N -3.722 110.871 114.554 0.065 0.000 2.901 162 T HA 0.361 4.708 4.350 -0.005 0.000 0.293 162 T C -0.886 173.903 174.700 0.150 0.000 1.084 162 T CA -0.935 61.218 62.100 0.088 0.000 1.008 162 T CB 1.369 70.281 68.868 0.072 0.000 1.170 162 T HN -0.173 nan 8.240 nan 0.000 0.509 163 D N 0.583 121.062 120.400 0.133 0.000 2.629 163 D HA 0.221 4.858 4.640 -0.005 0.000 0.228 163 D C -0.946 175.500 176.300 0.243 0.000 1.127 163 D CA 0.901 55.000 54.000 0.165 0.000 0.855 163 D CB -0.045 40.810 40.800 0.093 0.000 1.180 163 D HN 0.480 nan 8.370 nan 0.000 0.484 164 F N 0.385 120.402 119.950 0.112 0.000 2.578 164 F HA 0.293 4.816 4.527 -0.005 0.000 0.311 164 F C 0.788 176.606 175.800 0.029 0.000 1.094 164 F CA -0.492 57.582 58.000 0.123 0.000 0.923 164 F CB 1.735 40.885 39.000 0.250 0.000 1.230 164 F HN 0.243 nan 8.300 nan 0.000 0.450 165 S N 1.771 117.144 115.700 -0.545 0.000 2.589 165 S HA 0.356 4.823 4.470 -0.005 0.000 0.235 165 S C 0.757 175.090 174.600 -0.445 0.000 1.051 165 S CA 0.148 58.099 58.200 -0.415 0.000 0.978 165 S CB -0.042 62.971 63.200 -0.313 0.000 0.929 165 S HN 0.817 nan 8.310 nan 0.000 0.523 166 G N 1.296 109.650 108.800 -0.744 0.000 2.569 166 G HA2 0.442 4.399 3.960 -0.005 0.000 0.249 166 G HA3 0.442 4.399 3.960 -0.005 0.000 0.249 166 G C -0.927 174.084 174.900 0.185 0.000 1.216 166 G CA -0.351 44.590 45.100 -0.265 0.000 0.845 166 G HN 0.210 nan 8.290 nan 0.000 0.568 167 D N -0.528 119.928 120.400 0.093 0.000 2.339 167 D HA 0.354 4.991 4.640 -0.005 0.000 0.245 167 D C 0.317 176.686 176.300 0.115 0.000 1.115 167 D CA 0.452 54.515 54.000 0.104 0.000 0.917 167 D CB 1.462 42.254 40.800 -0.014 0.000 1.192 167 D HN 0.136 nan 8.370 nan 0.000 0.428 168 I N 1.299 121.892 120.570 0.037 0.000 2.466 168 I HA 0.291 4.458 4.170 -0.005 0.000 0.289 168 I C -0.389 175.469 176.117 -0.432 0.000 1.026 168 I CA -0.658 60.511 61.300 -0.218 0.000 1.078 168 I CB 1.838 39.624 38.000 -0.357 0.000 1.249 168 I HN 0.082 nan 8.210 nan 0.000 0.429 169 M N 6.525 125.890 119.600 -0.392 0.000 2.114 169 M HA 0.512 4.989 4.480 -0.005 0.000 0.332 169 M C -1.718 174.448 176.300 -0.222 0.000 1.014 169 M CA -0.437 54.701 55.300 -0.270 0.000 0.956 169 M CB 0.960 33.568 32.600 0.014 0.000 1.551 169 M HN 0.296 nan 8.290 nan 0.000 0.427 170 F N 5.925 125.748 119.950 -0.210 0.000 2.410 170 F HA 0.484 5.007 4.527 -0.006 0.000 0.349 170 F C -0.646 174.927 175.800 -0.378 0.000 1.117 170 F CA -0.694 56.939 58.000 -0.611 0.000 1.104 170 F CB 0.834 39.165 39.000 -1.115 0.000 1.122 170 F HN 0.430 nan 8.300 nan 0.000 0.483 171 L N 4.087 125.305 121.223 -0.009 0.000 2.342 171 L HA 0.803 5.140 4.340 -0.005 0.000 0.276 171 L C -0.271 176.811 176.870 0.353 0.000 0.997 171 L CA -0.603 54.345 54.840 0.180 0.000 0.838 171 L CB 1.330 43.519 42.059 0.218 0.000 1.224 171 L HN 0.722 nan 8.230 nan 0.000 0.416 172 A N 1.823 124.857 122.820 0.357 0.000 2.435 172 A HA 0.931 5.248 4.320 -0.005 0.000 0.304 172 A C -0.394 177.400 177.584 0.350 0.000 1.064 172 A CA -0.541 51.748 52.037 0.420 0.000 0.727 172 A CB 1.909 21.173 19.000 0.440 0.000 1.284 172 A HN 0.580 nan 8.150 nan 0.000 0.415 173 T N -0.648 114.057 114.554 0.252 0.000 2.879 173 T HA 0.675 5.022 4.350 -0.005 0.000 0.290 173 T C 0.702 175.527 174.700 0.209 0.000 0.993 173 T CA 0.396 62.631 62.100 0.225 0.000 0.975 173 T CB 0.926 69.837 68.868 0.072 0.000 0.981 173 T HN 2.634 nan 8.240 nan 0.000 0.439 174 G N 3.512 112.501 108.800 0.314 0.000 2.611 174 G HA2 -0.394 3.562 3.960 -0.005 0.000 0.301 174 G HA3 -0.394 3.562 3.960 -0.005 0.000 0.301 174 G C 1.214 176.272 174.900 0.262 0.000 1.233 174 G CA 1.486 46.751 45.100 0.276 0.000 0.993 174 G HN 2.003 nan 8.290 nan 0.000 0.553 175 T N -0.635 114.042 114.554 0.206 0.000 3.025 175 T HA 0.176 4.523 4.350 -0.005 0.000 0.270 175 T C 2.400 177.182 174.700 0.135 0.000 1.126 175 T CA 1.637 63.851 62.100 0.191 0.000 1.105 175 T CB -0.593 68.427 68.868 0.253 0.000 0.884 175 T HN 1.818 nan 8.240 nan 0.000 0.522 176 G N 1.109 109.971 108.800 0.103 0.000 2.586 176 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.215 176 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.215 176 G C 1.231 176.074 174.900 -0.095 0.000 1.128 176 G CA 0.432 45.540 45.100 0.013 0.000 0.774 176 G HN 0.550 nan 8.290 nan 0.000 0.543 177 I N 1.176 121.689 120.570 -0.096 0.000 2.676 177 I HA 0.125 4.291 4.170 -0.005 0.000 0.259 177 I C 2.767 178.753 176.117 -0.218 0.000 1.194 177 I CA 0.562 61.735 61.300 -0.212 0.000 1.473 177 I CB -0.258 37.395 38.000 -0.579 0.000 1.096 177 I HN 0.171 nan 8.210 nan 0.000 0.443 178 A N 2.362 125.066 122.820 -0.193 0.000 1.859 178 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 178 A C 0.142 177.552 177.584 -0.290 0.000 1.209 178 A CA 2.510 54.442 52.037 -0.176 0.000 0.639 178 A CB -2.468 16.474 19.000 -0.096 0.000 0.835 178 A HN 0.429 nan 8.150 nan 0.000 0.450 179 P HA -0.130 nan 4.420 nan 0.000 0.219 179 P C 0.841 177.856 177.300 -0.476 0.000 1.146 179 P CA 1.047 63.853 63.100 -0.490 0.000 0.808 179 P CB -0.252 31.069 31.700 -0.631 0.000 0.779 180 F N -1.207 118.550 119.950 -0.322 0.000 2.615 180 F HA 0.052 4.575 4.527 -0.006 0.000 0.297 180 F C 2.232 177.861 175.800 -0.285 0.000 1.124 180 F CA -0.099 57.567 58.000 -0.556 0.000 1.451 180 F CB -1.414 37.251 39.000 -0.559 0.000 1.103 180 F HN -0.205 nan 8.300 nan 0.000 0.569 181 I N 0.533 121.093 120.570 -0.016 0.000 2.133 181 I HA -0.145 4.022 4.170 -0.005 0.000 0.238 181 I C 2.838 178.950 176.117 -0.009 0.000 1.074 181 I CA 1.791 63.137 61.300 0.077 0.000 1.342 181 I CB -1.362 36.656 38.000 0.030 0.000 1.053 181 I HN 0.130 nan 8.210 nan 0.000 0.404 182 G N -0.145 108.556 108.800 -0.164 0.000 2.446 182 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.217 182 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.217 182 G C 1.751 176.507 174.900 -0.241 0.000 1.168 182 G CA 0.967 45.895 45.100 -0.287 0.000 0.771 182 G HN 0.267 nan 8.290 nan 0.000 0.551 183 M N 0.701 120.170 119.600 -0.219 0.000 2.117 183 M HA -0.073 4.404 4.480 -0.005 0.000 0.262 183 M C 2.919 179.153 176.300 -0.110 0.000 1.065 183 M CA 1.387 56.559 55.300 -0.214 0.000 1.114 183 M CB -0.234 32.154 32.600 -0.353 0.000 1.361 183 M HN 0.200 nan 8.290 nan 0.000 0.408 184 S N 0.037 115.722 115.700 -0.024 0.000 2.368 184 S HA -0.178 4.289 4.470 -0.005 0.000 0.225 184 S C 1.747 176.348 174.600 0.002 0.000 1.030 184 S CA 1.588 59.847 58.200 0.098 0.000 0.999 184 S CB -0.250 63.073 63.200 0.204 0.000 0.844 184 S HN 0.416 nan 8.310 nan 0.000 0.459 185 E N 1.481 121.695 120.200 0.023 0.000 2.072 185 E HA -0.157 4.190 4.350 -0.005 0.000 0.191 185 E C 1.954 178.431 176.600 -0.205 0.000 0.985 185 E CA 1.430 57.833 56.400 0.004 0.000 0.801 185 E CB -0.195 29.533 29.700 0.047 0.000 0.750 185 E HN 0.597 nan 8.360 nan 0.000 0.452 186 E N -0.374 119.638 120.200 -0.312 0.000 2.072 186 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 186 E C 2.010 178.565 176.600 -0.075 0.000 0.985 186 E CA 1.062 57.290 56.400 -0.288 0.000 0.801 186 E CB -0.068 29.496 29.700 -0.227 0.000 0.750 186 E HN 0.334 nan 8.360 nan 0.000 0.452 187 L N 0.227 121.393 121.223 -0.095 0.000 2.109 187 L HA -0.097 4.240 4.340 -0.005 0.000 0.207 187 L C 2.271 179.159 176.870 0.030 0.000 1.086 187 L CA 0.647 55.432 54.840 -0.092 0.000 0.760 187 L CB -0.073 41.805 42.059 -0.302 0.000 0.910 187 L HN 0.223 nan 8.230 nan 0.000 0.437 188 L N -1.478 119.744 121.223 -0.001 0.000 2.354 188 L HA 0.043 4.380 4.340 -0.005 0.000 0.212 188 L C 2.127 179.085 176.870 0.147 0.000 1.091 188 L CA 0.356 55.197 54.840 0.001 0.000 0.828 188 L CB 0.000 41.833 42.059 -0.376 0.000 0.973 188 L HN 0.199 nan 8.230 nan 0.000 0.461 189 E N -1.595 118.703 120.200 0.163 0.000 2.354 189 E HA 0.059 4.406 4.350 -0.005 0.000 0.203 189 E C 1.843 178.625 176.600 0.303 0.000 0.841 189 E CA 0.425 56.980 56.400 0.259 0.000 1.046 189 E CB 0.080 29.973 29.700 0.322 0.000 1.040 189 E HN 0.516 nan 8.360 nan 0.000 0.504 190 H N 1.703 120.817 119.070 0.073 0.000 2.436 190 H HA 0.134 4.687 4.556 -0.005 0.000 0.294 190 H C 0.052 175.404 175.328 0.041 0.000 1.048 190 H CA 0.427 56.504 56.048 0.048 0.000 1.353 190 H CB 0.256 30.048 29.762 0.050 0.000 1.414 190 H HN -0.046 nan 8.280 nan 0.000 0.536 191 K N 0.913 121.426 120.400 0.188 0.000 3.278 191 K HA -0.191 4.126 4.320 -0.005 0.000 0.270 191 K C 0.591 177.254 176.600 0.105 0.000 0.955 191 K CA -0.137 56.231 56.287 0.136 0.000 0.723 191 K CB -1.322 31.252 32.500 0.122 0.000 1.382 191 K HN 0.377 nan 8.250 nan 0.000 0.461 192 L N -0.003 121.287 121.223 0.112 0.000 2.549 192 L HA 0.027 4.364 4.340 -0.005 0.000 0.229 192 L C 1.273 178.192 176.870 0.081 0.000 1.158 192 L CA 0.773 55.666 54.840 0.089 0.000 0.842 192 L CB -0.650 41.485 42.059 0.127 0.000 0.952 192 L HN 0.440 nan 8.230 nan 0.000 0.452 193 I N -4.838 115.791 120.570 0.098 0.000 3.006 193 I HA 0.400 4.567 4.170 -0.005 0.000 0.306 193 I C -0.846 175.361 176.117 0.149 0.000 1.250 193 I CA -1.285 60.083 61.300 0.113 0.000 0.996 193 I CB 1.882 39.956 38.000 0.124 0.000 1.261 193 I HN -0.326 nan 8.210 nan 0.000 0.442 194 K N 3.310 123.795 120.400 0.142 0.000 2.262 194 K HA 0.317 4.634 4.320 -0.005 0.000 0.288 194 K C -1.146 175.583 176.600 0.216 0.000 1.090 194 K CA 0.036 56.411 56.287 0.146 0.000 0.918 194 K CB 0.099 32.651 32.500 0.086 0.000 1.139 194 K HN 0.457 nan 8.250 nan 0.000 0.462 195 F N 2.694 122.701 119.950 0.094 0.000 2.405 195 F HA 0.198 4.722 4.527 -0.005 0.000 0.355 195 F C 0.824 176.681 175.800 0.094 0.000 1.121 195 F CA -0.516 57.557 58.000 0.121 0.000 1.112 195 F CB 1.050 40.119 39.000 0.116 0.000 1.126 195 F HN 0.536 nan 8.300 nan 0.000 0.481 196 T N 1.616 115.836 114.554 -0.558 0.000 3.145 196 T HA 0.431 4.778 4.350 -0.005 0.000 0.281 196 T C 0.633 174.957 174.700 -0.628 0.000 1.003 196 T CA 0.018 61.847 62.100 -0.452 0.000 0.901 196 T CB -0.364 68.372 68.868 -0.220 0.000 1.112 196 T HN 0.664 nan 8.240 nan 0.000 0.535 197 G N 1.159 109.196 108.800 -1.271 0.000 2.535 197 G HA2 0.556 4.513 3.960 -0.005 0.000 0.303 197 G HA3 0.556 4.513 3.960 -0.005 0.000 0.303 197 G C -0.748 173.908 174.900 -0.407 0.000 1.237 197 G CA -0.828 43.835 45.100 -0.728 0.000 0.986 197 G HN 0.287 nan 8.290 nan 0.000 0.494 198 N N -0.383 118.285 118.700 -0.054 0.000 2.421 198 N HA 0.355 5.092 4.740 -0.005 0.000 0.285 198 N C -0.619 174.966 175.510 0.125 0.000 1.027 198 N CA -0.283 52.805 53.050 0.064 0.000 0.918 198 N CB 2.135 40.627 38.487 0.007 0.000 1.152 198 N HN 0.264 nan 8.380 nan 0.000 0.485 199 I N 1.360 122.006 120.570 0.125 0.000 2.315 199 I HA 0.172 4.339 4.170 -0.005 0.000 0.291 199 I C 0.109 176.067 176.117 -0.265 0.000 1.006 199 I CA -0.127 61.126 61.300 -0.079 0.000 1.265 199 I CB 1.023 39.036 38.000 0.022 0.000 1.387 199 I HN 0.197 nan 8.210 nan 0.000 0.475 200 T N 7.520 121.890 114.554 -0.306 0.000 2.809 200 T HA 0.369 4.716 4.350 -0.005 0.000 0.296 200 T C -0.555 173.980 174.700 -0.275 0.000 1.015 200 T CA -0.355 61.575 62.100 -0.283 0.000 0.954 200 T CB 1.026 69.813 68.868 -0.134 0.000 0.950 200 T HN 0.213 nan 8.240 nan 0.000 0.450 201 L N 6.219 127.251 121.223 -0.319 0.000 2.262 201 L HA 0.608 4.945 4.340 -0.005 0.000 0.288 201 L C -0.846 176.040 176.870 0.026 0.000 1.035 201 L CA -0.457 54.324 54.840 -0.097 0.000 0.820 201 L CB 0.668 42.713 42.059 -0.025 0.000 1.204 201 L HN 0.380 nan 8.230 nan 0.000 0.424 202 V N 6.375 126.340 119.914 0.085 0.000 2.350 202 V HA 0.338 4.455 4.120 -0.005 0.000 0.276 202 V C -0.879 175.377 176.094 0.270 0.000 1.028 202 V CA -0.597 61.796 62.300 0.156 0.000 0.860 202 V CB 0.734 32.636 31.823 0.133 0.000 0.990 202 V HN 0.643 nan 8.190 nan 0.000 0.453 203 Y N 3.855 124.233 120.300 0.130 0.000 2.338 203 Y HA 0.805 5.351 4.550 -0.006 0.000 0.333 203 Y C 0.132 176.117 175.900 0.141 0.000 0.968 203 Y CA -1.557 56.639 58.100 0.159 0.000 1.123 203 Y CB 1.914 40.482 38.460 0.179 0.000 1.165 203 Y HN 0.671 nan 8.280 nan 0.000 0.452 204 G N 2.896 111.901 108.800 0.341 0.000 2.482 204 G HA2 0.844 4.801 3.960 -0.005 0.000 0.317 204 G HA3 0.844 4.801 3.960 -0.005 0.000 0.317 204 G C -1.731 173.186 174.900 0.027 0.000 1.241 204 G CA -0.353 44.805 45.100 0.097 0.000 0.967 204 G HN 1.026 nan 8.290 nan 0.000 0.482 205 A N 2.298 125.090 122.820 -0.046 0.000 2.599 205 A HA 0.862 5.179 4.320 -0.005 0.000 0.290 205 A C -2.473 175.091 177.584 -0.034 0.000 1.101 205 A CA -0.990 51.037 52.037 -0.017 0.000 0.674 205 A CB 1.103 20.070 19.000 -0.056 0.000 1.277 205 A HN 0.357 nan 8.150 nan 0.000 0.419 206 P HA 0.011 nan 4.420 nan 0.000 0.215 206 P C -0.399 176.620 177.300 -0.469 0.000 1.157 206 P CA 1.584 64.552 63.100 -0.221 0.000 0.863 206 P CB -0.047 31.584 31.700 -0.114 0.000 0.787 207 Y N -2.399 117.910 120.300 0.014 0.000 2.545 207 Y HA 0.229 4.777 4.550 -0.004 0.000 0.348 207 Y C 1.900 177.792 175.900 -0.014 0.000 1.002 207 Y CA -0.613 57.489 58.100 0.003 0.000 1.039 207 Y CB 0.888 39.351 38.460 0.005 0.000 1.271 207 Y HN -0.254 nan 8.280 nan 0.000 0.467 208 S N -0.599 115.192 115.700 0.152 0.000 2.387 208 S HA -0.250 4.217 4.470 -0.005 0.000 0.230 208 S C 1.048 175.687 174.600 0.065 0.000 1.035 208 S CA 2.011 60.252 58.200 0.069 0.000 1.014 208 S CB -0.471 62.767 63.200 0.063 0.000 0.836 208 S HN 0.841 nan 8.310 nan 0.000 0.466 209 D N 0.845 121.299 120.400 0.091 0.000 2.349 209 D HA 0.029 4.666 4.640 -0.005 0.000 0.224 209 D C 1.230 177.573 176.300 0.072 0.000 1.029 209 D CA 0.386 54.423 54.000 0.061 0.000 0.879 209 D CB -0.466 40.353 40.800 0.031 0.000 0.906 209 D HN 0.659 nan 8.370 nan 0.000 0.528 210 E N -0.625 119.634 120.200 0.097 0.000 2.481 210 E HA 0.103 4.450 4.350 -0.005 0.000 0.198 210 E C -0.169 176.478 176.600 0.078 0.000 1.027 210 E CA -0.484 55.977 56.400 0.102 0.000 0.900 210 E CB 0.495 30.282 29.700 0.145 0.000 0.993 210 E HN 0.092 nan 8.360 nan 0.000 0.482 211 L N 2.460 123.690 121.223 0.011 0.000 2.433 211 L HA 0.067 4.404 4.340 -0.005 0.000 0.275 211 L C 0.200 177.158 176.870 0.147 0.000 1.128 211 L CA -0.070 54.741 54.840 -0.049 0.000 0.875 211 L CB 0.357 42.315 42.059 -0.168 0.000 1.171 211 L HN -0.121 nan 8.230 nan 0.000 0.463 212 V N 3.076 123.177 119.914 0.312 0.000 2.966 212 V HA 0.531 4.648 4.120 -0.005 0.000 0.317 212 V C 0.964 177.228 176.094 0.284 0.000 1.070 212 V CA -0.953 61.495 62.300 0.247 0.000 1.008 212 V CB 1.654 33.596 31.823 0.199 0.000 1.070 212 V HN 0.779 nan 8.190 nan 0.000 0.457 213 M N 0.059 119.772 119.600 0.189 0.000 2.872 213 M HA -0.203 4.274 4.480 -0.005 0.000 0.183 213 M C 0.793 177.249 176.300 0.261 0.000 0.631 213 M CA 0.887 56.306 55.300 0.200 0.000 0.672 213 M CB -2.131 30.588 32.600 0.198 0.000 2.432 213 M HN 0.862 nan 8.290 nan 0.000 0.376 214 M N 0.066 119.802 119.600 0.227 0.000 2.108 214 M HA -0.156 4.321 4.480 -0.005 0.000 0.261 214 M C 1.661 178.058 176.300 0.161 0.000 1.066 214 M CA 2.073 57.498 55.300 0.208 0.000 1.107 214 M CB -0.794 31.899 32.600 0.155 0.000 1.356 214 M HN 0.264 nan 8.290 nan 0.000 0.406 215 D N -0.735 119.744 120.400 0.132 0.000 2.116 215 D HA -0.228 4.409 4.640 -0.005 0.000 0.193 215 D C 1.897 178.261 176.300 0.108 0.000 0.998 215 D CA 1.421 55.481 54.000 0.100 0.000 0.836 215 D CB -0.508 40.340 40.800 0.081 0.000 0.951 215 D HN 0.473 nan 8.370 nan 0.000 0.449 216 Y N 1.268 121.582 120.300 0.024 0.000 2.145 216 Y HA -0.151 4.396 4.550 -0.006 0.000 0.286 216 Y C 2.260 178.167 175.900 0.012 0.000 1.145 216 Y CA 1.316 59.415 58.100 -0.002 0.000 1.148 216 Y CB -0.453 37.991 38.460 -0.026 0.000 0.981 216 Y HN -0.080 nan 8.280 nan 0.000 0.507 217 L N 0.177 121.403 121.223 0.005 0.000 2.027 217 L HA -0.220 4.117 4.340 -0.005 0.000 0.206 217 L C 2.506 179.359 176.870 -0.029 0.000 1.074 217 L CA 1.769 56.584 54.840 -0.042 0.000 0.745 217 L CB -0.578 41.641 42.059 0.267 0.000 0.898 217 L HN 0.107 nan 8.230 nan 0.000 0.433 218 K N 0.023 120.461 120.400 0.063 0.000 2.103 218 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 218 K C 2.108 178.712 176.600 0.007 0.000 1.048 218 K CA 1.323 57.656 56.287 0.077 0.000 0.930 218 K CB -0.502 32.047 32.500 0.081 0.000 0.716 218 K HN 0.428 nan 8.250 nan 0.000 0.444 219 G N 1.367 110.127 108.800 -0.066 0.000 2.418 219 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.217 219 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.217 219 G C 1.462 176.276 174.900 -0.144 0.000 1.158 219 G CA 0.482 45.527 45.100 -0.091 0.000 0.771 219 G HN 0.107 nan 8.290 nan 0.000 0.545 220 L N 0.072 121.091 121.223 -0.340 0.000 2.083 220 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 220 L C 2.778 179.534 176.870 -0.190 0.000 1.083 220 L CA 1.607 56.181 54.840 -0.445 0.000 0.752 220 L CB -0.346 41.062 42.059 -1.085 0.000 0.899 220 L HN 0.393 nan 8.230 nan 0.000 0.433 221 E N 0.140 120.326 120.200 -0.023 0.000 2.072 221 E HA -0.216 4.130 4.350 -0.005 0.000 0.191 221 E C 2.179 178.890 176.600 0.185 0.000 0.985 221 E CA 1.497 58.077 56.400 0.299 0.000 0.801 221 E CB 0.102 30.009 29.700 0.344 0.000 0.750 221 E HN 0.475 nan 8.360 nan 0.000 0.452 222 S N -0.312 115.445 115.700 0.096 0.000 2.522 222 S HA 0.005 4.472 4.470 -0.005 0.000 0.227 222 S C 1.552 176.170 174.600 0.029 0.000 0.986 222 S CA 0.404 58.641 58.200 0.062 0.000 0.929 222 S CB 0.049 63.271 63.200 0.036 0.000 0.769 222 S HN 0.152 nan 8.310 nan 0.000 0.529 223 K N -0.613 119.800 120.400 0.020 0.000 2.361 223 K HA 0.222 4.539 4.320 -0.005 0.000 0.194 223 K C 0.979 177.415 176.600 -0.273 0.000 1.032 223 K CA 0.489 56.704 56.287 -0.120 0.000 1.048 223 K CB 0.124 32.523 32.500 -0.170 0.000 0.842 223 K HN 0.518 nan 8.250 nan 0.000 0.526 224 H N -1.264 117.831 119.070 0.041 0.000 2.348 224 H HA 0.052 4.605 4.556 -0.005 0.000 0.233 224 H C 0.729 176.114 175.328 0.096 0.000 0.889 224 H CA 0.547 56.640 56.048 0.075 0.000 1.034 224 H CB 1.041 30.862 29.762 0.098 0.000 1.393 224 H HN -0.198 nan 8.280 nan 0.000 0.422 225 K N -0.490 120.050 120.400 0.233 0.000 3.443 225 K HA -0.275 4.042 4.320 -0.005 0.000 0.323 225 K C 1.251 177.963 176.600 0.187 0.000 0.757 225 K CA 1.311 57.699 56.287 0.168 0.000 1.417 225 K CB -2.038 30.526 32.500 0.105 0.000 1.338 225 K HN 0.454 nan 8.250 nan 0.000 0.459 226 N N 0.089 118.937 118.700 0.247 0.000 2.585 226 N HA 0.048 4.785 4.740 -0.005 0.000 0.188 226 N C -0.009 175.671 175.510 0.284 0.000 1.102 226 N CA 1.114 54.307 53.050 0.239 0.000 0.920 226 N CB -0.082 38.574 38.487 0.282 0.000 0.963 226 N HN 0.600 nan 8.380 nan 0.000 0.447 227 F N 0.259 120.273 119.950 0.107 0.000 2.617 227 F HA 0.352 4.876 4.527 -0.005 0.000 0.325 227 F C -0.749 175.095 175.800 0.074 0.000 1.179 227 F CA -1.096 56.949 58.000 0.074 0.000 0.965 227 F CB 0.995 40.012 39.000 0.028 0.000 1.232 227 F HN -0.306 nan 8.300 nan 0.000 0.461 228 K N 6.183 126.400 120.400 -0.305 0.000 2.164 228 K HA 0.683 5.000 4.320 -0.005 0.000 0.258 228 K C -2.107 174.273 176.600 -0.366 0.000 0.951 228 K CA -0.937 55.240 56.287 -0.183 0.000 0.844 228 K CB 1.786 34.237 32.500 -0.081 0.000 1.099 228 K HN 0.692 nan 8.250 nan 0.000 0.435 229 L N 6.023 127.202 121.223 -0.073 0.000 2.325 229 L HA 0.528 4.865 4.340 -0.005 0.000 0.281 229 L C -1.516 175.394 176.870 0.067 0.000 1.004 229 L CA -0.320 54.532 54.840 0.020 0.000 0.823 229 L CB 1.136 43.343 42.059 0.247 0.000 1.236 229 L HN 0.643 nan 8.230 nan 0.000 0.415 230 I N 3.759 124.373 120.570 0.072 0.000 2.569 230 I HA 0.587 4.753 4.170 -0.005 0.000 0.296 230 I C -0.191 176.001 176.117 0.125 0.000 1.028 230 I CA -0.531 60.822 61.300 0.089 0.000 1.082 230 I CB 2.421 40.466 38.000 0.075 0.000 1.264 230 I HN 0.699 nan 8.210 nan 0.000 0.429 231 T N 1.651 116.264 114.554 0.098 0.000 2.908 231 T HA 0.834 5.181 4.350 -0.005 0.000 0.290 231 T C -0.599 174.142 174.700 0.067 0.000 1.034 231 T CA -0.906 61.237 62.100 0.072 0.000 1.010 231 T CB 2.085 70.959 68.868 0.010 0.000 1.068 231 T HN 0.685 nan 8.240 nan 0.000 0.481 232 A N 2.836 125.695 122.820 0.064 0.000 2.483 232 A HA 0.647 4.964 4.320 -0.005 0.000 0.308 232 A C -0.164 177.451 177.584 0.051 0.000 1.291 232 A CA -0.881 51.211 52.037 0.091 0.000 0.774 232 A CB -0.170 18.934 19.000 0.173 0.000 1.134 232 A HN 0.883 nan 8.150 nan 0.000 0.471 233 I N 3.129 123.706 120.570 0.011 0.000 2.256 233 I HA 0.061 4.228 4.170 -0.005 0.000 0.294 233 I C 1.667 177.758 176.117 -0.044 0.000 1.127 233 I CA -0.092 61.190 61.300 -0.030 0.000 1.247 233 I CB 0.863 38.843 38.000 -0.034 0.000 1.460 233 I HN 0.737 nan 8.210 nan 0.000 0.511 234 S N 5.080 120.773 115.700 -0.011 0.000 2.400 234 S HA -0.160 4.307 4.470 -0.005 0.000 0.232 234 S C 1.665 176.200 174.600 -0.109 0.000 1.025 234 S CA 0.867 59.073 58.200 0.010 0.000 0.993 234 S CB -0.171 63.166 63.200 0.229 0.000 0.808 234 S HN 0.667 nan 8.310 nan 0.000 0.478 235 R N 0.562 120.920 120.500 -0.237 0.000 2.427 235 R HA 0.342 4.678 4.340 -0.005 0.000 0.262 235 R C 0.864 177.049 176.300 -0.192 0.000 0.943 235 R CA 0.221 56.145 56.100 -0.294 0.000 1.081 235 R CB 0.174 30.111 30.300 -0.604 0.000 1.166 235 R HN 0.559 nan 8.270 nan 0.000 0.534 236 E N 0.013 120.138 120.200 -0.125 0.000 2.639 236 E HA 0.104 4.451 4.350 -0.005 0.000 0.225 236 E C -0.567 176.009 176.600 -0.039 0.000 0.921 236 E CA 0.135 56.514 56.400 -0.036 0.000 1.184 236 E CB 1.101 30.807 29.700 0.011 0.000 1.160 236 E HN 0.195 nan 8.360 nan 0.000 0.547 237 E N 1.048 121.210 120.200 -0.063 0.000 2.272 237 E HA 0.358 4.705 4.350 -0.005 0.000 0.269 237 E C -1.056 175.481 176.600 -0.105 0.000 0.877 237 E CA -0.543 55.818 56.400 -0.066 0.000 0.755 237 E CB 2.342 32.014 29.700 -0.046 0.000 1.192 237 E HN -0.145 nan 8.360 nan 0.000 0.422 238 K N 2.300 122.631 120.400 -0.116 0.000 2.221 238 K HA 0.284 4.601 4.320 -0.005 0.000 0.258 238 K C -0.169 176.317 176.600 -0.191 0.000 0.944 238 K CA -0.839 55.349 56.287 -0.164 0.000 0.823 238 K CB 1.344 33.763 32.500 -0.135 0.000 1.113 238 K HN 0.559 nan 8.250 nan 0.000 0.431 239 N N 0.227 118.757 118.700 -0.283 0.000 2.444 239 N HA -0.042 4.695 4.740 -0.005 0.000 0.255 239 N C 0.404 175.751 175.510 -0.272 0.000 1.255 239 N CA -0.153 52.727 53.050 -0.283 0.000 0.933 239 N CB 1.093 39.306 38.487 -0.457 0.000 1.143 239 N HN 0.571 nan 8.380 nan 0.000 0.453 240 S N -0.116 115.328 115.700 -0.428 0.000 2.562 240 S HA 0.020 4.487 4.470 -0.005 0.000 0.221 240 S C 1.076 175.395 174.600 -0.468 0.000 0.975 240 S CA -0.040 57.870 58.200 -0.484 0.000 0.918 240 S CB -0.441 62.401 63.200 -0.597 0.000 0.772 240 S HN 0.563 nan 8.310 nan 0.000 0.531 241 F N 3.028 122.948 119.950 -0.051 0.000 2.188 241 F HA 0.193 4.717 4.527 -0.005 0.000 0.289 241 F C 2.003 177.786 175.800 -0.028 0.000 1.082 241 F CA 0.824 58.814 58.000 -0.016 0.000 1.282 241 F CB -0.257 38.765 39.000 0.037 0.000 1.060 241 F HN 0.344 nan 8.300 nan 0.000 0.493 242 D N -1.934 118.541 120.400 0.125 0.000 2.500 242 D HA 0.212 4.848 4.640 -0.005 0.000 0.217 242 D C 1.604 177.887 176.300 -0.028 0.000 1.159 242 D CA 0.561 54.590 54.000 0.047 0.000 0.828 242 D CB 0.102 40.942 40.800 0.067 0.000 1.039 242 D HN 0.315 nan 8.370 nan 0.000 0.512 243 G N -0.146 108.607 108.800 -0.078 0.000 2.155 243 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.257 243 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.257 243 G C 0.714 175.538 174.900 -0.126 0.000 0.983 243 G CA 0.293 45.331 45.100 -0.103 0.000 0.676 243 G HN 0.799 nan 8.290 nan 0.000 0.528 244 G N -0.827 107.876 108.800 -0.162 0.000 2.535 244 G HA2 0.562 4.519 3.960 -0.005 0.000 0.282 244 G HA3 0.562 4.519 3.960 -0.005 0.000 0.282 244 G C 0.424 175.148 174.900 -0.293 0.000 1.350 244 G CA -0.666 44.320 45.100 -0.189 0.000 1.039 244 G HN 0.546 nan 8.290 nan 0.000 0.509 245 R N -0.998 119.298 120.500 -0.340 0.000 2.698 245 R HA 0.076 4.413 4.340 -0.005 0.000 0.266 245 R C 0.075 176.050 176.300 -0.542 0.000 1.026 245 R CA -0.197 55.655 56.100 -0.415 0.000 1.102 245 R CB 0.352 30.371 30.300 -0.468 0.000 0.978 245 R HN 0.384 nan 8.270 nan 0.000 0.436 246 M N 3.781 123.196 119.600 -0.307 0.000 2.193 246 M HA 0.139 4.616 4.480 -0.005 0.000 0.342 246 M C -1.553 174.838 176.300 0.153 0.000 1.413 246 M CA 0.283 55.504 55.300 -0.131 0.000 1.191 246 M CB 0.052 32.623 32.600 -0.049 0.000 1.633 246 M HN 0.304 nan 8.290 nan 0.000 0.458 247 Y N 3.953 124.513 120.300 0.433 0.000 2.568 247 Y HA 0.349 4.893 4.550 -0.009 0.000 0.327 247 Y C 1.384 177.410 175.900 0.211 0.000 1.163 247 Y CA -1.354 56.908 58.100 0.270 0.000 1.219 247 Y CB 0.532 39.102 38.460 0.183 0.000 1.308 247 Y HN 0.732 nan 8.280 nan 0.000 0.503 248 I N -1.433 119.314 120.570 0.295 0.000 2.423 248 I HA -0.207 3.960 4.170 -0.005 0.000 0.254 248 I C 1.699 177.895 176.117 0.131 0.000 1.151 248 I CA 1.914 63.330 61.300 0.194 0.000 1.421 248 I CB -0.523 37.575 38.000 0.163 0.000 1.079 248 I HN 0.476 nan 8.210 nan 0.000 0.431 249 S N 1.146 116.882 115.700 0.061 0.000 2.382 249 S HA -0.236 4.231 4.470 -0.005 0.000 0.228 249 S C 1.739 176.266 174.600 -0.121 0.000 1.027 249 S CA 1.540 59.690 58.200 -0.085 0.000 0.991 249 S CB -1.107 61.979 63.200 -0.190 0.000 0.823 249 S HN 0.680 nan 8.310 nan 0.000 0.469 250 H N 1.039 120.190 119.070 0.135 0.000 2.462 250 H HA 0.248 4.800 4.556 -0.006 0.000 0.292 250 H C 2.409 177.868 175.328 0.218 0.000 1.049 250 H CA 0.998 57.150 56.048 0.173 0.000 1.334 250 H CB 0.034 29.951 29.762 0.258 0.000 1.404 250 H HN 0.161 nan 8.280 nan 0.000 0.544 251 R N 0.423 121.082 120.500 0.265 0.000 2.075 251 R HA -0.055 4.282 4.340 -0.005 0.000 0.232 251 R C 2.288 178.677 176.300 0.149 0.000 1.126 251 R CA 0.609 56.830 56.100 0.201 0.000 0.963 251 R CB -0.799 29.601 30.300 0.166 0.000 0.858 251 R HN 0.250 nan 8.270 nan 0.000 0.435 252 V N 1.287 121.263 119.914 0.104 0.000 2.287 252 V HA -0.262 3.855 4.120 -0.005 0.000 0.248 252 V C 2.650 178.772 176.094 0.047 0.000 1.053 252 V CA 2.029 64.368 62.300 0.064 0.000 1.027 252 V CB -0.539 31.291 31.823 0.012 0.000 0.646 252 V HN 0.305 nan 8.190 nan 0.000 0.447 253 R N -0.157 120.348 120.500 0.009 0.000 2.096 253 R HA -0.192 4.145 4.340 -0.005 0.000 0.235 253 R C 2.215 178.574 176.300 0.099 0.000 1.127 253 R CA 1.824 57.888 56.100 -0.060 0.000 0.968 253 R CB -0.155 29.926 30.300 -0.365 0.000 0.861 253 R HN 0.629 nan 8.270 nan 0.000 0.440 254 E N -0.377 119.958 120.200 0.226 0.000 2.208 254 E HA -0.107 4.239 4.350 -0.005 0.000 0.193 254 E C 0.637 177.321 176.600 0.139 0.000 0.988 254 E CA 0.472 57.017 56.400 0.241 0.000 0.828 254 E CB 0.289 30.128 29.700 0.232 0.000 0.763 254 E HN 0.265 nan 8.360 nan 0.000 0.478 255 Q N -0.214 119.653 119.800 0.113 0.000 2.399 255 Q HA 0.239 4.576 4.340 -0.005 0.000 0.307 255 Q C 0.932 176.982 176.000 0.083 0.000 0.933 255 Q CA -0.122 55.734 55.803 0.089 0.000 0.995 255 Q CB 0.799 29.589 28.738 0.087 0.000 1.191 255 Q HN 0.190 nan 8.270 nan 0.000 0.426 256 A N 0.671 123.537 122.820 0.076 0.000 1.927 256 A HA -0.227 4.090 4.320 -0.005 0.000 0.220 256 A C 1.901 179.525 177.584 0.067 0.000 1.185 256 A CA 1.443 53.517 52.037 0.061 0.000 0.639 256 A CB 0.062 19.092 19.000 0.050 0.000 0.820 256 A HN 0.247 nan 8.150 nan 0.000 0.451 257 E N -0.526 119.711 120.200 0.060 0.000 2.076 257 E HA 0.010 4.357 4.350 -0.005 0.000 0.190 257 E C 2.388 179.021 176.600 0.055 0.000 0.979 257 E CA 1.086 57.517 56.400 0.052 0.000 0.807 257 E CB -0.652 29.072 29.700 0.040 0.000 0.761 257 E HN 0.563 nan 8.360 nan 0.000 0.454 258 A N 1.087 123.942 122.820 0.057 0.000 1.933 258 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 258 A C 2.580 180.217 177.584 0.088 0.000 1.175 258 A CA 1.342 53.410 52.037 0.051 0.000 0.628 258 A CB -0.621 18.405 19.000 0.043 0.000 0.814 258 A HN 0.126 nan 8.150 nan 0.000 0.444 259 V N -0.088 119.911 119.914 0.143 0.000 2.307 259 V HA -0.259 3.858 4.120 -0.005 0.000 0.245 259 V C 2.480 178.709 176.094 0.226 0.000 1.045 259 V CA 2.360 64.816 62.300 0.260 0.000 1.024 259 V CB -0.589 31.361 31.823 0.211 0.000 0.651 259 V HN 0.547 nan 8.190 nan 0.000 0.449 260 K N -0.216 120.264 120.400 0.134 0.000 2.057 260 K HA -0.181 4.136 4.320 -0.005 0.000 0.207 260 K C 2.269 178.914 176.600 0.075 0.000 1.049 260 K CA 1.349 57.697 56.287 0.103 0.000 0.931 260 K CB -0.198 32.343 32.500 0.067 0.000 0.714 260 K HN 0.375 nan 8.250 nan 0.000 0.440 261 K N 0.612 121.042 120.400 0.050 0.000 2.074 261 K HA -0.146 4.171 4.320 -0.005 0.000 0.209 261 K C 2.026 178.625 176.600 -0.002 0.000 1.048 261 K CA 1.359 57.655 56.287 0.016 0.000 0.926 261 K CB -0.119 32.382 32.500 0.001 0.000 0.713 261 K HN 0.173 nan 8.250 nan 0.000 0.444 262 I N 0.761 121.325 120.570 -0.010 0.000 2.406 262 I HA -0.228 3.939 4.170 -0.005 0.000 0.249 262 I C 2.099 178.205 176.117 -0.018 0.000 1.122 262 I CA 0.853 62.090 61.300 -0.105 0.000 1.431 262 I CB -0.137 37.623 38.000 -0.401 0.000 1.087 262 I HN 0.119 nan 8.210 nan 0.000 0.424 263 L N 0.710 122.000 121.223 0.112 0.000 2.141 263 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 263 L C 1.681 178.601 176.870 0.083 0.000 1.094 263 L CA 1.179 56.114 54.840 0.158 0.000 0.763 263 L CB -0.406 41.779 42.059 0.210 0.000 0.908 263 L HN 0.361 nan 8.230 nan 0.000 0.437 264 N N -0.836 117.895 118.700 0.052 0.000 2.250 264 N HA 0.049 4.786 4.740 -0.005 0.000 0.190 264 N C 1.399 176.910 175.510 0.002 0.000 1.116 264 N CA 0.753 53.821 53.050 0.029 0.000 0.881 264 N CB 0.580 39.082 38.487 0.026 0.000 1.006 264 N HN 0.168 nan 8.380 nan 0.000 0.491 265 G N -0.503 108.290 108.800 -0.012 0.000 3.502 265 G HA2 0.378 4.335 3.960 -0.005 0.000 0.267 265 G HA3 0.378 4.335 3.960 -0.005 0.000 0.267 265 G C 0.862 175.723 174.900 -0.065 0.000 1.090 265 G CA -0.011 45.062 45.100 -0.045 0.000 0.795 265 G HN 0.275 nan 8.290 nan 0.000 0.535 266 G N -0.414 108.370 108.800 -0.027 0.000 2.225 266 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.267 266 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.267 266 G C 0.811 175.755 174.900 0.072 0.000 1.024 266 G CA 0.389 45.487 45.100 -0.003 0.000 0.784 266 G HN 0.980 nan 8.290 nan 0.000 0.507 267 G N -1.107 107.719 108.800 0.043 0.000 2.588 267 G HA2 0.643 4.600 3.960 -0.005 0.000 0.278 267 G HA3 0.643 4.600 3.960 -0.005 0.000 0.278 267 G C 0.153 175.059 174.900 0.011 0.000 1.307 267 G CA -0.703 44.454 45.100 0.095 0.000 1.016 267 G HN 0.550 nan 8.290 nan 0.000 0.503 268 R N -1.428 119.008 120.500 -0.107 0.000 2.807 268 R HA 0.457 4.793 4.340 -0.005 0.000 0.276 268 R C -1.685 174.376 176.300 -0.398 0.000 0.979 268 R CA -0.585 55.417 56.100 -0.163 0.000 0.928 268 R CB 2.093 32.343 30.300 -0.083 0.000 1.191 268 R HN 0.345 nan 8.270 nan 0.000 0.471 269 F N 1.677 121.608 119.950 -0.030 0.000 2.449 269 F HA 0.393 4.918 4.527 -0.002 0.000 0.342 269 F C -0.630 175.149 175.800 -0.036 0.000 1.127 269 F CA -0.619 57.385 58.000 0.005 0.000 0.975 269 F CB 1.140 40.157 39.000 0.029 0.000 1.146 269 F HN 0.326 nan 8.300 nan 0.000 0.444 270 Y N 4.152 124.663 120.300 0.352 0.000 2.328 270 Y HA 0.632 5.179 4.550 -0.005 0.000 0.337 270 Y C -0.186 176.061 175.900 0.578 0.000 0.966 270 Y CA -0.784 57.577 58.100 0.436 0.000 1.136 270 Y CB 1.355 40.113 38.460 0.498 0.000 1.170 270 Y HN 0.346 nan 8.280 nan 0.000 0.470 271 I N 3.852 124.883 120.570 0.769 0.000 2.418 271 I HA 0.459 4.626 4.170 -0.005 0.000 0.287 271 I C -0.899 175.586 176.117 0.613 0.000 1.008 271 I CA -0.557 61.100 61.300 0.595 0.000 1.104 271 I CB 1.422 39.634 38.000 0.353 0.000 1.264 271 I HN 0.590 nan 8.210 nan 0.000 0.438 272 C N 4.994 124.605 119.300 0.517 0.000 2.783 272 C HA 0.970 5.426 4.460 -0.005 0.000 0.312 272 C C 0.190 175.220 174.990 0.066 0.000 1.182 272 C CA 0.567 59.704 59.018 0.198 0.000 1.432 272 C CB 0.758 28.467 27.740 -0.053 0.000 1.933 272 C HN 1.123 nan 8.230 nan 0.000 0.473 273 G N 2.805 111.497 108.800 -0.180 0.000 2.293 273 G HA2 0.462 4.418 3.960 -0.005 0.000 0.282 273 G HA3 0.462 4.418 3.960 -0.005 0.000 0.282 273 G C -0.449 174.084 174.900 -0.611 0.000 1.299 273 G CA 0.062 44.949 45.100 -0.356 0.000 1.018 273 G HN 1.679 nan 8.290 nan 0.000 0.478 274 G N -0.332 108.216 108.800 -0.420 0.000 2.788 274 G HA2 0.901 4.858 3.960 -0.005 0.000 0.293 274 G HA3 0.901 4.858 3.960 -0.005 0.000 0.293 274 G C -2.642 172.155 174.900 -0.172 0.000 1.305 274 G CA -0.674 44.231 45.100 -0.325 0.000 1.005 274 G HN 0.685 nan 8.290 nan 0.000 0.496 275 P HA 0.272 nan 4.420 nan 0.000 0.282 275 P C -0.481 176.759 177.300 -0.099 0.000 1.287 275 P CA -0.720 62.319 63.100 -0.100 0.000 0.792 275 P CB 0.923 32.591 31.700 -0.053 0.000 1.163 276 K N -0.143 120.225 120.400 -0.053 0.000 2.511 276 K HA 0.175 4.492 4.320 -0.005 0.000 0.280 276 K C 0.977 177.563 176.600 -0.024 0.000 1.008 276 K CA 1.251 57.523 56.287 -0.025 0.000 1.050 276 K CB -1.012 31.495 32.500 0.012 0.000 0.889 276 K HN 0.809 nan 8.250 nan 0.000 0.484 277 G N 4.160 112.953 108.800 -0.010 0.000 2.147 277 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.244 277 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.244 277 G C 0.360 175.249 174.900 -0.018 0.000 1.005 277 G CA 0.669 45.769 45.100 -0.001 0.000 0.713 277 G HN 0.762 nan 8.290 nan 0.000 0.515 278 M N -0.255 119.324 119.600 -0.035 0.000 2.619 278 M HA 0.236 4.713 4.480 -0.005 0.000 0.251 278 M C 1.944 178.238 176.300 -0.010 0.000 1.106 278 M CA 2.034 57.302 55.300 -0.054 0.000 1.086 278 M CB -0.131 32.410 32.600 -0.097 0.000 1.465 278 M HN 0.258 nan 8.290 nan 0.000 0.506 279 E N 1.470 121.692 120.200 0.038 0.000 2.208 279 E HA -0.210 4.137 4.350 -0.005 0.000 0.193 279 E C 1.731 178.403 176.600 0.120 0.000 0.988 279 E CA 1.192 57.647 56.400 0.091 0.000 0.828 279 E CB -0.621 29.159 29.700 0.133 0.000 0.763 279 E HN 0.784 nan 8.360 nan 0.000 0.478 280 K N 1.062 121.518 120.400 0.093 0.000 2.001 280 K HA -0.157 4.160 4.320 -0.005 0.000 0.214 280 K C 2.272 178.892 176.600 0.034 0.000 1.050 280 K CA 2.012 58.326 56.287 0.045 0.000 0.934 280 K CB -0.666 31.708 32.500 -0.210 0.000 0.718 280 K HN 0.246 nan 8.250 nan 0.000 0.443 281 G N 0.397 109.183 108.800 -0.024 0.000 2.440 281 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.218 281 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.218 281 G C 1.523 176.402 174.900 -0.034 0.000 1.154 281 G CA 1.018 46.094 45.100 -0.040 0.000 0.767 281 G HN 0.237 nan 8.290 nan 0.000 0.552 282 V N 1.159 121.068 119.914 -0.008 0.000 2.307 282 V HA -0.133 3.984 4.120 -0.005 0.000 0.245 282 V C 2.789 178.868 176.094 -0.025 0.000 1.045 282 V CA 1.488 63.778 62.300 -0.018 0.000 1.024 282 V CB -0.384 31.449 31.823 0.017 0.000 0.651 282 V HN 0.386 nan 8.190 nan 0.000 0.449 283 I N 0.899 121.500 120.570 0.053 0.000 2.179 283 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 283 I C 2.600 178.752 176.117 0.058 0.000 1.088 283 I CA 2.054 63.400 61.300 0.077 0.000 1.357 283 I CB -0.549 37.563 38.000 0.186 0.000 1.051 283 I HN 0.542 nan 8.210 nan 0.000 0.409 284 E N 0.777 121.044 120.200 0.112 0.000 2.478 284 E HA -0.221 4.126 4.350 -0.005 0.000 0.198 284 E C 1.654 178.186 176.600 -0.113 0.000 1.046 284 E CA 0.720 57.125 56.400 0.007 0.000 0.870 284 E CB -0.077 29.663 29.700 0.067 0.000 0.818 284 E HN 0.439 nan 8.360 nan 0.000 0.527 285 E N 1.295 121.429 120.200 -0.110 0.000 2.122 285 E HA 0.029 4.376 4.350 -0.005 0.000 0.190 285 E C 1.873 178.379 176.600 -0.156 0.000 0.977 285 E CA 0.572 56.884 56.400 -0.146 0.000 0.820 285 E CB 0.003 29.617 29.700 -0.143 0.000 0.770 285 E HN 0.333 nan 8.360 nan 0.000 0.462 286 I N 0.659 121.134 120.570 -0.159 0.000 2.394 286 I HA -0.247 3.920 4.170 -0.005 0.000 0.251 286 I C 2.528 178.530 176.117 -0.192 0.000 1.136 286 I CA 1.114 62.320 61.300 -0.157 0.000 1.425 286 I CB -0.256 37.596 38.000 -0.247 0.000 1.079 286 I HN 0.262 nan 8.210 nan 0.000 0.425 287 Q N 1.476 121.014 119.800 -0.437 0.000 2.079 287 Q HA -0.194 4.143 4.340 -0.005 0.000 0.200 287 Q C 2.168 177.887 176.000 -0.470 0.000 0.974 287 Q CA 1.316 56.555 55.803 -0.940 0.000 0.840 287 Q CB 0.153 28.177 28.738 -1.190 0.000 0.898 287 Q HN 0.405 nan 8.270 nan 0.000 0.430 288 K N 0.246 120.470 120.400 -0.294 0.000 2.063 288 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 288 K C 2.054 178.569 176.600 -0.140 0.000 1.048 288 K CA 1.490 57.663 56.287 -0.191 0.000 0.928 288 K CB -0.165 32.240 32.500 -0.159 0.000 0.713 288 K HN 0.324 nan 8.250 nan 0.000 0.442 289 I N 1.114 121.613 120.570 -0.119 0.000 2.315 289 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 289 I C 2.611 178.712 176.117 -0.026 0.000 1.117 289 I CA 1.291 62.559 61.300 -0.054 0.000 1.404 289 I CB -0.364 37.624 38.000 -0.020 0.000 1.071 289 I HN 0.217 nan 8.210 nan 0.000 0.419 290 S N 0.360 116.041 115.700 -0.033 0.000 2.406 290 S HA -0.006 4.461 4.470 -0.005 0.000 0.228 290 S C 1.888 176.478 174.600 -0.018 0.000 1.020 290 S CA 0.898 59.113 58.200 0.025 0.000 0.965 290 S CB -0.054 63.231 63.200 0.142 0.000 0.798 290 S HN 0.609 nan 8.310 nan 0.000 0.488 291 G N 1.660 110.410 108.800 -0.083 0.000 2.199 291 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.254 291 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.254 291 G C 0.032 174.883 174.900 -0.081 0.000 0.982 291 G CA 0.129 45.184 45.100 -0.074 0.000 0.632 291 G HN 0.757 nan 8.290 nan 0.000 0.529 292 N N 1.289 119.936 118.700 -0.088 0.000 2.412 292 N HA 0.214 4.951 4.740 -0.005 0.000 0.258 292 N C 1.325 176.768 175.510 -0.111 0.000 1.236 292 N CA 1.421 54.435 53.050 -0.060 0.000 0.882 292 N CB 0.697 39.218 38.487 0.057 0.000 1.066 292 N HN 0.524 nan 8.380 nan 0.000 0.465 293 T N 0.071 114.591 114.554 -0.057 0.000 3.174 293 T HA 0.288 4.635 4.350 -0.005 0.000 0.269 293 T C 1.024 175.710 174.700 -0.023 0.000 1.017 293 T CA -0.473 61.594 62.100 -0.053 0.000 0.899 293 T CB -0.054 68.791 68.868 -0.038 0.000 1.077 293 T HN 0.408 nan 8.240 nan 0.000 0.552 294 G N 2.095 110.895 108.800 0.000 0.000 2.712 294 G HA2 0.395 4.352 3.960 -0.005 0.000 0.258 294 G HA3 0.395 4.352 3.960 -0.005 0.000 0.258 294 G C 0.399 175.323 174.900 0.039 0.000 1.241 294 G CA -0.062 45.057 45.100 0.031 0.000 0.923 294 G HN 0.583 nan 8.290 nan 0.000 0.548 295 T N -2.555 112.035 114.554 0.060 0.000 2.856 295 T HA -0.002 4.345 4.350 -0.005 0.000 0.306 295 T C 1.207 175.983 174.700 0.128 0.000 1.062 295 T CA 0.257 62.408 62.100 0.085 0.000 1.083 295 T CB 0.597 69.514 68.868 0.083 0.000 0.984 295 T HN 0.545 nan 8.240 nan 0.000 0.542 296 Y N 2.095 122.413 120.300 0.029 0.000 2.139 296 Y HA -0.258 4.295 4.550 0.005 0.000 0.282 296 Y C 2.417 178.383 175.900 0.110 0.000 1.179 296 Y CA 2.548 60.680 58.100 0.052 0.000 1.161 296 Y CB -0.408 38.062 38.460 0.017 0.000 0.970 296 Y HN 0.938 nan 8.280 nan 0.000 0.511 297 E N 0.082 120.335 120.200 0.089 0.000 2.152 297 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 297 E C 1.745 178.342 176.600 -0.004 0.000 0.983 297 E CA 1.773 58.163 56.400 -0.017 0.000 0.818 297 E CB -0.580 29.174 29.700 0.089 0.000 0.758 297 E HN 0.673 nan 8.360 nan 0.000 0.467 298 E N -0.505 119.729 120.200 0.056 0.000 2.106 298 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 298 E C 1.670 178.327 176.600 0.095 0.000 0.984 298 E CA 1.123 57.576 56.400 0.088 0.000 0.806 298 E CB -0.289 29.462 29.700 0.086 0.000 0.750 298 E HN 0.359 nan 8.360 nan 0.000 0.458 299 F N 2.040 121.937 119.950 -0.087 0.000 2.163 299 F HA -0.111 4.413 4.527 -0.005 0.000 0.297 299 F C 2.311 178.034 175.800 -0.128 0.000 1.094 299 F CA 1.488 59.416 58.000 -0.118 0.000 1.290 299 F CB 0.064 38.974 39.000 -0.150 0.000 1.017 299 F HN -0.234 nan 8.300 nan 0.000 0.483 300 K N -0.813 119.492 120.400 -0.158 0.000 2.025 300 K HA -0.261 4.056 4.320 -0.005 0.000 0.207 300 K C 2.373 178.882 176.600 -0.150 0.000 1.049 300 K CA 1.830 57.964 56.287 -0.255 0.000 0.933 300 K CB -0.747 31.505 32.500 -0.413 0.000 0.714 300 K HN 0.476 nan 8.250 nan 0.000 0.438 301 H N -0.974 117.989 119.070 -0.178 0.000 2.389 301 H HA -0.155 4.399 4.556 -0.004 0.000 0.299 301 H C 2.072 177.302 175.328 -0.163 0.000 1.081 301 H CA 1.735 57.694 56.048 -0.148 0.000 1.345 301 H CB 0.145 29.850 29.762 -0.094 0.000 1.393 301 H HN 0.451 nan 8.280 nan 0.000 0.520 302 H N 0.332 119.258 119.070 -0.240 0.000 2.290 302 H HA -0.119 4.434 4.556 -0.005 0.000 0.298 302 H C 2.547 177.657 175.328 -0.364 0.000 1.087 302 H CA 1.871 57.736 56.048 -0.305 0.000 1.291 302 H CB -0.121 29.483 29.762 -0.264 0.000 1.369 302 H HN 0.226 nan 8.280 nan 0.000 0.492 303 L N 0.252 121.326 121.223 -0.249 0.000 2.012 303 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 303 L C 2.505 179.174 176.870 -0.336 0.000 1.073 303 L CA 1.802 56.473 54.840 -0.283 0.000 0.748 303 L CB -0.454 41.391 42.059 -0.357 0.000 0.891 303 L HN 0.501 nan 8.230 nan 0.000 0.431 304 E N -0.180 119.801 120.200 -0.364 0.000 2.058 304 E HA -0.213 4.134 4.350 -0.005 0.000 0.194 304 E C 2.149 178.428 176.600 -0.535 0.000 0.997 304 E CA 1.180 57.308 56.400 -0.453 0.000 0.801 304 E CB -0.394 29.127 29.700 -0.299 0.000 0.746 304 E HN 0.594 nan 8.360 nan 0.000 0.450 305 G N 1.108 109.585 108.800 -0.538 0.000 2.442 305 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.219 305 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.219 305 G C 1.548 176.142 174.900 -0.510 0.000 1.141 305 G CA 0.768 45.527 45.100 -0.570 0.000 0.763 305 G HN 0.344 nan 8.290 nan 0.000 0.554 306 A N -0.726 121.843 122.820 -0.418 0.000 2.238 306 A HA 0.303 4.620 4.320 -0.005 0.000 0.208 306 A C 0.927 178.464 177.584 -0.079 0.000 1.177 306 A CA 0.787 52.682 52.037 -0.236 0.000 0.804 306 A CB -0.519 18.373 19.000 -0.179 0.000 0.823 306 A HN 0.606 nan 8.150 nan 0.000 0.482 307 H N -1.787 117.154 119.070 -0.214 0.000 2.839 307 H HA -0.174 4.379 4.556 -0.004 0.000 0.298 307 H C 0.864 176.129 175.328 -0.105 0.000 1.224 307 H CA 1.122 57.065 56.048 -0.175 0.000 1.144 307 H CB -1.567 28.224 29.762 0.048 0.000 1.372 307 H HN 0.708 nan 8.280 nan 0.000 0.408 308 Q N -0.423 119.294 119.800 -0.138 0.000 2.189 308 Q HA 0.278 4.615 4.340 -0.005 0.000 0.223 308 Q C -0.349 175.621 176.000 -0.050 0.000 0.828 308 Q CA -0.102 55.696 55.803 -0.009 0.000 0.967 308 Q CB 1.174 29.936 28.738 0.039 0.000 1.139 308 Q HN 0.251 nan 8.270 nan 0.000 0.497 309 L N 0.080 121.047 121.223 -0.426 0.000 2.408 309 L HA 0.561 4.897 4.340 -0.005 0.000 0.268 309 L C -1.831 174.543 176.870 -0.827 0.000 0.986 309 L CA -0.545 54.089 54.840 -0.342 0.000 0.820 309 L CB 1.425 43.353 42.059 -0.220 0.000 1.303 309 L HN -0.101 nan 8.230 nan 0.000 0.411 310 F N 4.808 124.674 119.950 -0.140 0.000 2.730 310 F HA 0.583 5.107 4.527 -0.005 0.000 0.335 310 F C -0.630 175.308 175.800 0.230 0.000 1.212 310 F CA -0.832 57.106 58.000 -0.103 0.000 1.016 310 F CB 2.066 40.727 39.000 -0.565 0.000 1.290 310 F HN 0.264 nan 8.300 nan 0.000 0.495 311 V N 3.012 123.206 119.914 0.466 0.000 2.531 311 V HA 0.766 4.883 4.120 -0.005 0.000 0.301 311 V C -1.431 174.903 176.094 0.400 0.000 1.034 311 V CA -0.240 62.332 62.300 0.452 0.000 0.865 311 V CB 1.923 33.894 31.823 0.246 0.000 0.995 311 V HN 0.758 nan 8.190 nan 0.000 0.424 312 E N 4.250 124.629 120.200 0.297 0.000 2.460 312 E HA 0.566 4.913 4.350 -0.005 0.000 0.249 312 E C -0.528 176.112 176.600 0.067 0.000 0.962 312 E CA -0.196 56.257 56.400 0.088 0.000 0.787 312 E CB 1.466 31.038 29.700 -0.214 0.000 1.341 312 E HN 0.982 nan 8.360 nan 0.000 0.407 313 T N 0.892 115.491 114.554 0.076 0.000 2.932 313 T HA 0.820 5.167 4.350 -0.005 0.000 0.289 313 T C -0.513 174.207 174.700 0.033 0.000 1.039 313 T CA -0.640 61.426 62.100 -0.056 0.000 1.024 313 T CB 1.056 69.897 68.868 -0.044 0.000 1.090 313 T HN 0.375 nan 8.240 nan 0.000 0.496 314 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 314 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 314 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 314 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758