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_D 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 -0.548 0.000 1.155 7 P CA 0.000 62.504 63.100 -0.994 0.000 0.800 7 P CB 0.000 31.544 31.700 -0.261 0.000 0.726 8 T N 0.798 115.275 114.554 -0.129 0.000 0.749 8 T HA -0.160 4.191 4.350 0.001 0.000 0.750 8 T C 0.690 175.352 174.700 -0.062 0.000 0.989 8 T CA 1.131 63.256 62.100 0.042 0.000 3.962 8 T CB -0.599 68.286 68.868 0.029 0.000 2.235 8 T HN 0.638 nan 8.240 nan 0.000 0.384 9 R N 3.497 124.004 120.500 0.012 0.000 3.026 9 R HA 0.196 4.536 4.340 0.001 0.000 0.284 9 R C 0.646 176.921 176.300 -0.042 0.000 1.013 9 R CA 0.360 56.444 56.100 -0.026 0.000 1.188 9 R CB 0.153 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 0.272 120.449 120.200 -0.039 0.000 7.319 10 E HA -0.108 4.243 4.350 0.001 0.000 0.251 10 E C -2.347 174.218 176.600 -0.057 0.000 0.944 10 E CA -0.186 56.192 56.400 -0.037 0.000 1.530 10 E CB -0.414 29.271 29.700 -0.025 0.000 0.918 10 E HN 0.441 nan 8.360 nan 0.000 0.271 11 P HA 0.005 nan 4.420 nan 0.000 0.271 11 P C -0.640 176.624 177.300 -0.060 0.000 1.216 11 P CA 0.417 63.485 63.100 -0.054 0.000 0.771 11 P CB 0.660 32.348 31.700 -0.020 0.000 0.864 12 Q N 2.201 121.947 119.800 -0.090 0.000 2.342 12 Q HA 0.665 5.005 4.340 0.001 0.000 0.267 12 Q C 0.017 175.954 176.000 -0.105 0.000 1.038 12 Q CA -0.945 54.799 55.803 -0.099 0.000 0.832 12 Q CB 2.409 31.070 28.738 -0.128 0.000 1.323 12 Q HN 0.516 nan 8.270 nan 0.000 0.448 13 I N -1.393 119.127 120.570 -0.083 0.000 2.740 13 I HA 0.513 4.684 4.170 0.001 0.000 0.303 13 I C -0.486 175.589 176.117 -0.070 0.000 1.044 13 I CA -1.025 60.235 61.300 -0.066 0.000 1.064 13 I CB 1.851 39.835 38.000 -0.027 0.000 1.249 13 I HN 0.528 nan 8.210 nan 0.000 0.433 14 N N 2.747 121.421 118.700 -0.042 0.000 2.721 14 N HA -0.188 4.552 4.740 0.001 0.000 0.249 14 N C 0.526 175.982 175.510 -0.090 0.000 1.072 14 N CA 0.762 53.798 53.050 -0.023 0.000 0.710 14 N CB -1.178 37.300 38.487 -0.016 0.000 0.993 14 N HN 0.731 nan 8.380 nan 0.000 0.547 15 L N -1.865 119.260 121.223 -0.162 0.000 2.362 15 L HA 0.005 4.345 4.340 0.001 0.000 0.219 15 L C 0.060 176.501 176.870 -0.714 0.000 1.134 15 L CA 1.064 55.652 54.840 -0.420 0.000 0.807 15 L CB -0.075 41.701 42.059 -0.472 0.000 0.927 15 L HN 0.091 nan 8.230 nan 0.000 0.447 16 F N -1.480 118.497 119.950 0.044 0.000 2.585 16 F HA 0.287 4.814 4.527 0.001 0.000 0.319 16 F C 0.035 175.889 175.800 0.089 0.000 1.165 16 F CA -0.831 57.233 58.000 0.106 0.000 0.949 16 F CB 1.401 40.528 39.000 0.212 0.000 1.218 16 F HN -0.468 nan 8.300 nan 0.000 0.453 17 K N 0.607 121.134 120.400 0.213 0.000 2.354 17 K HA 0.421 4.741 4.320 0.001 0.000 0.238 17 K C 0.948 177.630 176.600 0.136 0.000 1.068 17 K CA -1.006 55.365 56.287 0.139 0.000 0.925 17 K CB 1.397 33.941 32.500 0.074 0.000 1.286 17 K HN 0.752 nan 8.250 nan 0.000 0.500 18 K N 0.172 120.625 120.400 0.088 0.000 2.360 18 K HA -0.119 4.201 4.320 0.001 0.000 0.201 18 K C 1.632 178.272 176.600 0.066 0.000 1.046 18 K CA 1.968 58.297 56.287 0.070 0.000 0.945 18 K CB -0.205 32.322 32.500 0.044 0.000 0.750 18 K HN 0.401 nan 8.250 nan 0.000 0.464 19 S N 0.956 116.697 115.700 0.067 0.000 2.501 19 S HA -0.061 4.410 4.470 0.001 0.000 0.220 19 S C 0.486 175.134 174.600 0.081 0.000 0.997 19 S CA 0.147 58.381 58.200 0.057 0.000 0.919 19 S CB -0.574 62.650 63.200 0.040 0.000 0.778 19 S HN 0.674 nan 8.310 nan 0.000 0.523 20 N N 0.570 119.346 118.700 0.125 0.000 2.687 20 N HA 0.372 5.112 4.740 0.001 0.000 0.275 20 N C -3.167 172.538 175.510 0.324 0.000 1.789 20 N CA -1.528 51.634 53.050 0.187 0.000 0.806 20 N CB 1.112 39.696 38.487 0.162 0.000 1.256 20 N HN 0.083 nan 8.380 nan 0.000 0.500 21 P HA -0.065 nan 4.420 nan 0.000 0.271 21 P C -1.115 176.272 177.300 0.144 0.000 1.244 21 P CA 0.131 63.350 63.100 0.199 0.000 0.793 21 P CB 0.706 32.456 31.700 0.083 0.000 0.984 22 Y N 0.787 120.946 120.300 -0.235 0.000 2.328 22 Y HA 0.290 4.840 4.550 0.001 0.000 0.337 22 Y C -0.053 175.682 175.900 -0.275 0.000 0.966 22 Y CA -0.918 56.879 58.100 -0.506 0.000 1.136 22 Y CB 1.138 38.899 38.460 -1.165 0.000 1.170 22 Y HN 0.073 nan 8.280 nan 0.000 0.470 23 K N 4.836 124.806 120.400 -0.716 0.000 2.205 23 K HA 0.696 5.016 4.320 0.001 0.000 0.279 23 K C -0.885 175.322 176.600 -0.656 0.000 1.027 23 K CA -0.323 55.661 56.287 -0.505 0.000 0.932 23 K CB 1.263 33.566 32.500 -0.328 0.000 1.032 23 K HN 0.715 nan 8.250 nan 0.000 0.466 24 A N 3.071 125.702 122.820 -0.315 0.000 2.393 24 A HA 0.507 4.827 4.320 0.001 0.000 0.306 24 A C -0.697 176.824 177.584 -0.104 0.000 1.050 24 A CA -0.876 51.049 52.037 -0.186 0.000 0.724 24 A CB 1.157 20.119 19.000 -0.063 0.000 1.248 24 A HN 0.417 nan 8.150 nan 0.000 0.424 25 K N 1.246 121.602 120.400 -0.074 0.000 2.174 25 K HA 0.407 4.727 4.320 0.001 0.000 0.275 25 K C -0.365 176.215 176.600 -0.034 0.000 1.015 25 K CA -0.421 55.835 56.287 -0.051 0.000 0.933 25 K CB 1.724 34.199 32.500 -0.041 0.000 1.025 25 K HN 0.438 nan 8.250 nan 0.000 0.463 26 V N 5.308 125.198 119.914 -0.040 0.000 2.470 26 V HA 0.057 4.177 4.120 0.001 0.000 0.276 26 V C 1.800 177.878 176.094 -0.026 0.000 1.040 26 V CA 0.111 62.388 62.300 -0.039 0.000 1.008 26 V CB 0.373 32.157 31.823 -0.065 0.000 0.990 26 V HN 0.663 nan 8.190 nan 0.000 0.477 27 I N 3.200 123.762 120.570 -0.014 0.000 2.385 27 I HA 0.042 4.212 4.170 0.001 0.000 0.244 27 I C 0.968 177.079 176.117 -0.010 0.000 1.089 27 I CA 0.915 62.210 61.300 -0.008 0.000 1.410 27 I CB 0.302 38.304 38.000 0.002 0.000 1.117 27 I HN 0.770 nan 8.210 nan 0.000 0.429 28 S N 0.162 115.857 115.700 -0.009 0.000 2.550 28 S HA 0.483 4.953 4.470 0.001 0.000 0.270 28 S C -0.840 173.757 174.600 -0.005 0.000 1.145 28 S CA -0.819 57.376 58.200 -0.008 0.000 0.852 28 S CB 2.322 65.518 63.200 -0.005 0.000 1.119 28 S HN 0.194 nan 8.310 nan 0.000 0.465 29 N N 0.962 119.665 118.700 0.005 0.000 2.685 29 N HA 0.317 5.058 4.740 0.001 0.000 0.252 29 N C -1.341 174.220 175.510 0.085 0.000 1.261 29 N CA -0.390 52.681 53.050 0.036 0.000 0.768 29 N CB 1.444 39.928 38.487 -0.005 0.000 1.304 29 N HN 0.943 nan 8.380 nan 0.000 0.536 30 V N 2.615 122.559 119.914 0.050 0.000 2.547 30 V HA 0.665 4.785 4.120 0.001 0.000 0.299 30 V C -0.405 175.618 176.094 -0.118 0.000 1.040 30 V CA -0.878 61.418 62.300 -0.007 0.000 0.913 30 V CB 1.346 33.154 31.823 -0.025 0.000 0.992 30 V HN 0.465 nan 8.190 nan 0.000 0.449 31 L N 5.541 126.607 121.223 -0.260 0.000 2.380 31 L HA 0.405 4.745 4.340 0.001 0.000 0.273 31 L C 0.416 177.151 176.870 -0.224 0.000 1.138 31 L CA 0.592 55.137 54.840 -0.492 0.000 0.832 31 L CB 0.837 42.632 42.059 -0.441 0.000 1.124 31 L HN 0.820 nan 8.230 nan 0.000 0.454 32 L N 2.971 124.085 121.223 -0.181 0.000 2.638 32 L HA 0.229 4.569 4.340 0.001 0.000 0.232 32 L C 0.554 177.405 176.870 -0.031 0.000 1.099 32 L CA 0.193 54.995 54.840 -0.064 0.000 0.883 32 L CB -0.106 41.945 42.059 -0.013 0.000 1.136 32 L HN 0.783 nan 8.230 nan 0.000 0.492 33 T N -3.056 111.468 114.554 -0.050 0.000 2.950 33 T HA 0.554 4.904 4.350 0.001 0.000 0.288 33 T C -2.723 171.959 174.700 -0.031 0.000 1.035 33 T CA -2.247 59.845 62.100 -0.014 0.000 1.028 33 T CB 1.495 70.373 68.868 0.017 0.000 1.109 33 T HN -0.295 nan 8.240 nan 0.000 0.514 34 P HA 0.151 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 -0.029 0.000 0.838 35 E N 0.454 120.639 120.200 -0.025 0.000 2.437 35 E HA -0.010 4.341 4.350 0.001 0.000 0.263 35 E C 0.433 177.026 176.600 -0.012 0.000 1.030 35 E CA 0.347 56.738 56.400 -0.014 0.000 0.934 35 E CB 0.209 29.903 29.700 -0.011 0.000 0.943 35 E HN 0.375 nan 8.360 nan 0.000 0.444 36 T N 1.196 115.750 114.554 0.001 0.000 2.891 36 T HA 0.083 4.434 4.350 0.001 0.000 0.296 36 T C 1.144 175.832 174.700 -0.020 0.000 1.025 36 T CA 1.319 63.415 62.100 -0.007 0.000 1.149 36 T CB -0.161 68.714 68.868 0.012 0.000 1.007 36 T HN 0.718 nan 8.240 nan 0.000 0.528 37 G N 3.899 112.676 108.800 -0.038 0.000 2.399 37 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 37 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 37 G C 0.559 175.430 174.900 -0.048 0.000 1.096 37 G CA 0.235 45.311 45.100 -0.041 0.000 0.650 37 G HN 0.995 nan 8.290 nan 0.000 0.512 38 T N 1.516 116.045 114.554 -0.042 0.000 2.726 38 T HA 0.559 4.909 4.350 0.001 0.000 0.294 38 T C 1.157 175.818 174.700 -0.065 0.000 1.013 38 T CA 1.525 63.598 62.100 -0.045 0.000 0.996 38 T CB 0.547 69.395 68.868 -0.033 0.000 1.016 38 T HN 2.286 nan 8.240 nan 0.000 0.529 39 G N 0.356 109.115 108.800 -0.068 0.000 2.860 39 G HA2 -0.215 3.746 3.960 0.001 0.000 0.553 39 G HA3 -0.215 3.746 3.960 0.001 0.000 0.553 39 G C 0.436 175.239 174.900 -0.162 0.000 1.439 39 G CA 0.112 45.155 45.100 -0.094 0.000 0.879 39 G HN 0.656 nan 8.290 nan 0.000 0.545 40 K N -0.110 120.142 120.400 -0.248 0.000 2.116 40 K HA 0.003 4.324 4.320 0.001 0.000 0.203 40 K C 1.704 177.906 176.600 -0.664 0.000 1.052 40 K CA 0.645 56.686 56.287 -0.409 0.000 0.952 40 K CB 0.136 32.384 32.500 -0.419 0.000 0.729 40 K HN 0.516 nan 8.250 nan 0.000 0.446 41 R N 2.914 122.959 120.500 -0.759 0.000 2.473 41 R HA 0.015 4.355 4.340 0.001 0.000 0.315 41 R C -2.498 173.633 176.300 -0.282 0.000 0.972 41 R CA -1.148 54.596 56.100 -0.594 0.000 1.047 41 R CB 0.201 30.345 30.300 -0.259 0.000 0.932 41 R HN -0.099 nan 8.270 nan 0.000 0.411 42 P HA 0.168 nan 4.420 nan 0.000 0.276 42 P C 0.271 177.516 177.300 -0.093 0.000 1.244 42 P CA -0.210 62.823 63.100 -0.112 0.000 0.801 42 P CB 0.872 32.536 31.700 -0.061 0.000 1.006 43 K N 1.621 121.973 120.400 -0.079 0.000 2.032 43 K HA -0.276 4.044 4.320 0.001 0.000 0.218 43 K C 2.234 178.783 176.600 -0.085 0.000 1.054 43 K CA 3.159 59.398 56.287 -0.080 0.000 0.941 43 K CB -2.282 30.188 32.500 -0.051 0.000 0.720 43 K HN 0.558 nan 8.250 nan 0.000 0.449 44 K N 1.352 121.723 120.400 -0.048 0.000 2.442 44 K HA -0.126 4.194 4.320 0.001 0.000 0.199 44 K C 1.737 178.315 176.600 -0.036 0.000 1.044 44 K CA 1.829 58.099 56.287 -0.029 0.000 0.941 44 K CB -0.449 32.049 32.500 -0.003 0.000 0.759 44 K HN 0.822 nan 8.250 nan 0.000 0.472 45 E N -0.877 119.288 120.200 -0.059 0.000 2.496 45 E HA 0.337 4.687 4.350 0.001 0.000 0.200 45 E C 0.945 177.436 176.600 -0.181 0.000 1.016 45 E CA -0.135 56.237 56.400 -0.047 0.000 0.962 45 E CB 0.026 29.751 29.700 0.042 0.000 1.071 45 E HN 0.638 nan 8.360 nan 0.000 0.457 46 G N 2.080 110.653 108.800 -0.379 0.000 2.564 46 G HA2 -0.322 3.638 3.960 0.001 0.000 0.273 46 G HA3 -0.322 3.638 3.960 0.001 0.000 0.273 46 G C -0.301 174.244 174.900 -0.592 0.000 1.242 46 G CA -0.207 44.318 45.100 -0.957 0.000 0.951 46 G HN 0.319 nan 8.290 nan 0.000 0.564 47 E N -0.408 119.439 120.200 -0.588 0.000 2.312 47 E HA 0.635 4.986 4.350 0.001 0.000 0.267 47 E C -0.184 176.434 176.600 0.029 0.000 0.894 47 E CA -0.405 55.913 56.400 -0.138 0.000 0.773 47 E CB 2.113 31.820 29.700 0.011 0.000 1.241 47 E HN 1.235 nan 8.360 nan 0.000 0.432 48 A N 3.107 125.959 122.820 0.053 0.000 2.842 48 A HA 0.392 4.712 4.320 0.001 0.000 0.339 48 A C -0.902 176.740 177.584 0.097 0.000 1.177 48 A CA -0.501 51.597 52.037 0.101 0.000 0.797 48 A CB -0.212 18.852 19.000 0.108 0.000 1.094 48 A HN 0.486 nan 8.150 nan 0.000 0.474 49 L N 2.667 123.966 121.223 0.126 0.000 2.272 49 L HA 0.457 4.797 4.340 0.001 0.000 0.284 49 L C -0.756 176.219 176.870 0.174 0.000 1.045 49 L CA -0.664 54.253 54.840 0.128 0.000 0.842 49 L CB 1.374 43.537 42.059 0.173 0.000 1.224 49 L HN 0.303 nan 8.230 nan 0.000 0.430 50 V N 2.078 122.056 119.914 0.106 0.000 2.384 50 V HA 0.356 4.476 4.120 0.001 0.000 0.287 50 V C -0.444 175.679 176.094 0.049 0.000 1.020 50 V CA -0.695 61.683 62.300 0.130 0.000 0.850 50 V CB 1.356 33.247 31.823 0.114 0.000 0.987 50 V HN 0.565 nan 8.190 nan 0.000 0.436 51 H N 2.803 121.879 119.070 0.011 0.000 2.499 51 H HA 0.597 5.154 4.556 0.001 0.000 0.340 51 H C 0.043 175.366 175.328 -0.007 0.000 1.148 51 H CA -0.562 55.480 56.048 -0.010 0.000 1.215 51 H CB 1.232 30.967 29.762 -0.045 0.000 1.529 51 H HN 0.537 nan 8.280 nan 0.000 0.510 52 R N 3.089 123.638 120.500 0.081 0.000 2.294 52 R HA 0.435 4.776 4.340 0.001 0.000 0.319 52 R C -1.184 175.149 176.300 0.054 0.000 0.984 52 R CA -0.464 55.668 56.100 0.053 0.000 0.861 52 R CB 0.296 30.605 30.300 0.016 0.000 1.104 52 R HN 0.619 nan 8.270 nan 0.000 0.451 53 I N 4.857 125.460 120.570 0.055 0.000 2.436 53 I HA 0.277 4.447 4.170 0.001 0.000 0.289 53 I C -0.748 175.398 176.117 0.049 0.000 1.010 53 I CA -1.043 60.283 61.300 0.043 0.000 1.098 53 I CB 2.233 40.244 38.000 0.017 0.000 1.266 53 I HN 0.284 nan 8.210 nan 0.000 0.434 54 V N 7.352 127.279 119.914 0.022 0.000 2.378 54 V HA 0.439 4.559 4.120 0.001 0.000 0.288 54 V C -0.023 176.080 176.094 0.014 0.000 1.016 54 V CA -0.487 61.819 62.300 0.011 0.000 0.840 54 V CB 1.568 33.398 31.823 0.012 0.000 0.994 54 V HN 0.478 nan 8.190 nan 0.000 0.431 55 L N 3.938 125.173 121.223 0.019 0.000 2.322 55 L HA 0.790 5.131 4.340 0.001 0.000 0.279 55 L C 0.538 177.427 176.870 0.032 0.000 1.036 55 L CA -0.654 54.201 54.840 0.024 0.000 0.807 55 L CB 1.773 43.860 42.059 0.048 0.000 1.226 55 L HN 0.676 nan 8.230 nan 0.000 0.433 56 A N 4.669 127.508 122.820 0.032 0.000 2.320 56 A HA 0.726 5.046 4.320 0.001 0.000 0.287 56 A C -0.370 177.272 177.584 0.095 0.000 1.181 56 A CA -0.305 51.764 52.037 0.054 0.000 0.831 56 A CB 0.241 19.260 19.000 0.032 0.000 1.102 56 A HN 0.724 nan 8.150 nan 0.000 0.513 57 I N -1.368 119.298 120.570 0.160 0.000 3.174 57 I HA 0.620 4.790 4.170 0.001 0.000 0.313 57 I C -1.203 175.084 176.117 0.283 0.000 1.155 57 I CA -1.063 60.397 61.300 0.266 0.000 0.977 57 I CB 2.297 40.436 38.000 0.231 0.000 1.248 57 I HN 0.387 nan 8.210 nan 0.000 0.453 58 D N 1.175 121.774 120.400 0.332 0.000 2.428 58 D HA 0.263 4.903 4.640 0.001 0.000 0.221 58 D C 0.665 177.125 176.300 0.267 0.000 1.123 58 D CA 0.006 54.166 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 1.338 120.463 119.070 0.092 0.000 2.518 59 H HA -0.069 4.487 4.556 0.001 0.000 0.294 59 H C 1.743 177.094 175.328 0.038 0.000 1.083 59 H CA 1.076 57.156 56.048 0.054 0.000 1.264 59 H CB 0.321 30.093 29.762 0.016 0.000 1.370 59 H HN 0.262 nan 8.280 nan 0.000 0.560 60 S N -0.812 114.990 115.700 0.169 0.000 2.387 60 S HA -0.010 4.461 4.470 0.001 0.000 0.226 60 S C 2.244 176.901 174.600 0.096 0.000 1.026 60 S CA 0.788 59.055 58.200 0.110 0.000 0.972 60 S CB 0.063 63.328 63.200 0.109 0.000 0.814 60 S HN 0.586 nan 8.310 nan 0.000 0.477 61 A N -0.960 121.937 122.820 0.129 0.000 2.169 61 A HA 0.315 4.636 4.320 0.001 0.000 0.210 61 A C 0.594 178.288 177.584 0.183 0.000 1.168 61 A CA 0.238 52.378 52.037 0.172 0.000 0.813 61 A CB -0.033 19.126 19.000 0.264 0.000 0.861 61 A HN 0.484 nan 8.150 nan 0.000 0.481 62 Y N 0.387 120.630 120.300 -0.094 0.000 2.511 62 Y HA 0.374 4.924 4.550 0.001 0.000 0.356 62 Y C -2.821 173.004 175.900 -0.124 0.000 1.002 62 Y CA -2.510 55.525 58.100 -0.109 0.000 1.127 62 Y CB 1.300 39.538 38.460 -0.370 0.000 1.137 62 Y HN 0.067 nan 8.280 nan 0.000 0.652 63 P HA 0.055 nan 4.420 nan 0.000 0.237 63 P C -0.864 176.239 177.300 -0.329 0.000 1.788 63 P CA 0.250 63.185 63.100 -0.275 0.000 1.061 63 P CB -1.094 30.495 31.700 -0.186 0.000 1.967 64 Y N 0.078 120.174 120.300 -0.340 0.000 2.299 64 Y HA 0.510 5.060 4.550 0.001 0.000 0.335 64 Y C -0.318 175.421 175.900 -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 4.622 124.523 119.914 -0.022 0.000 2.588 65 V HA 0.207 4.328 4.120 0.001 0.000 0.304 65 V C -0.230 175.901 176.094 0.062 0.000 1.042 65 V CA -1.137 61.106 62.300 -0.096 0.000 0.877 65 V CB 1.485 33.248 31.823 -0.100 0.000 0.996 65 V HN 0.855 nan 8.190 nan 0.000 0.425 66 I N 4.586 125.167 120.570 0.019 0.000 2.919 66 I HA 0.373 4.543 4.170 0.001 0.000 0.303 66 I C 1.257 177.374 176.117 -0.001 0.000 1.221 66 I CA 2.187 63.492 61.300 0.009 0.000 1.444 66 I CB 0.480 38.431 38.000 -0.081 0.000 1.331 66 I HN 1.012 nan 8.210 nan 0.000 0.572 67 G N 4.453 113.259 108.800 0.010 0.000 2.213 67 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 67 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 67 G C 0.372 175.341 174.900 0.115 0.000 0.992 67 G CA 0.173 45.359 45.100 0.143 0.000 0.632 67 G HN 0.720 nan 8.290 nan 0.000 0.511 68 Q N 0.239 120.070 119.800 0.052 0.000 2.237 68 Q HA 0.681 5.021 4.340 0.001 0.000 0.219 68 Q C -0.235 175.764 176.000 -0.001 0.000 0.999 68 Q CA -0.093 55.734 55.803 0.040 0.000 0.959 68 Q CB 1.215 29.984 28.738 0.053 0.000 1.173 68 Q HN 0.265 nan 8.270 nan 0.000 0.527 69 S N -0.553 115.160 115.700 0.022 0.000 2.537 69 S HA 0.653 5.123 4.470 0.001 0.000 0.301 69 S C -0.478 174.201 174.600 0.132 0.000 1.092 69 S CA -0.824 57.404 58.200 0.046 0.000 1.048 69 S CB 1.700 64.894 63.200 -0.009 0.000 1.053 69 S HN 0.679 nan 8.310 nan 0.000 0.501 70 G N 0.392 109.349 108.800 0.262 0.000 2.410 70 G HA2 0.626 4.587 3.960 0.001 0.000 0.330 70 G HA3 0.626 4.587 3.960 0.001 0.000 0.330 70 G C -0.290 174.712 174.900 0.170 0.000 1.142 70 G CA -0.800 44.498 45.100 0.330 0.000 0.902 70 G HN 0.812 nan 8.290 nan 0.000 0.491 71 G N -0.827 108.056 108.800 0.138 0.000 2.416 71 G HA2 0.558 4.519 3.960 0.001 0.000 0.329 71 G HA3 0.558 4.519 3.960 0.001 0.000 0.329 71 G C -1.001 173.918 174.900 0.032 0.000 1.173 71 G CA -0.354 44.779 45.100 0.054 0.000 0.929 71 G HN 0.703 nan 8.290 nan 0.000 0.475 72 V N 2.383 122.306 119.914 0.014 0.000 2.715 72 V HA 0.504 4.625 4.120 0.001 0.000 0.310 72 V C -0.241 175.859 176.094 0.009 0.000 1.054 72 V CA -0.712 61.594 62.300 0.010 0.000 0.928 72 V CB 2.010 33.839 31.823 0.009 0.000 1.007 72 V HN 0.646 nan 8.190 nan 0.000 0.437 73 I N 4.917 125.480 120.570 -0.011 0.000 2.390 73 I HA 0.360 4.530 4.170 0.001 0.000 0.283 73 I C -2.525 173.501 176.117 -0.152 0.000 1.016 73 I CA -1.880 59.396 61.300 -0.039 0.000 1.151 73 I CB 2.075 40.069 38.000 -0.010 0.000 1.293 73 I HN 0.421 nan 8.210 nan 0.000 0.458 74 P HA 0.153 nan 4.420 nan 0.000 0.271 74 P C -2.367 174.710 177.300 -0.372 0.000 1.220 74 P CA -1.081 61.687 63.100 -0.553 0.000 0.768 74 P CB -0.180 31.189 31.700 -0.553 0.000 0.848 75 P HA 0.239 nan 4.420 nan 0.000 0.268 75 P C 0.389 177.676 177.300 -0.021 0.000 1.205 75 P CA 0.780 63.752 63.100 -0.214 0.000 0.771 75 P CB 0.439 31.992 31.700 -0.245 0.000 0.858 76 G N 2.053 110.891 108.800 0.062 0.000 2.343 76 G HA2 -0.037 3.924 3.960 0.001 0.000 0.562 76 G HA3 -0.037 3.924 3.960 0.001 0.000 0.562 76 G C -1.693 173.214 174.900 0.012 0.000 1.269 76 G CA -0.781 44.387 45.100 0.113 0.000 1.011 76 G HN 0.505 nan 8.290 nan 0.000 0.498 77 E N 0.301 120.430 120.200 -0.119 0.000 2.165 77 E HA 0.352 4.702 4.350 0.001 0.000 0.266 77 E C -1.199 175.028 176.600 -0.621 0.000 0.889 77 E CA -0.847 55.362 56.400 -0.319 0.000 0.756 77 E CB 2.133 31.734 29.700 -0.166 0.000 1.131 77 E HN 0.431 nan 8.360 nan 0.000 0.411 78 D N 4.496 124.322 120.400 -0.956 0.000 2.389 78 D HA 0.016 4.656 4.640 0.001 0.000 0.263 78 D C -1.658 174.434 176.300 -0.346 0.000 1.255 78 D CA -2.045 51.418 54.000 -0.896 0.000 0.914 78 D CB 1.086 41.491 40.800 -0.659 0.000 1.116 78 D HN 0.135 nan 8.370 nan 0.000 0.502 79 P HA -0.184 nan 4.420 nan 0.000 0.215 79 P C 1.166 178.420 177.300 -0.077 0.000 1.157 79 P CA 1.088 64.135 63.100 -0.089 0.000 0.874 79 P CB 0.208 31.894 31.700 -0.022 0.000 0.790 80 E N 0.086 120.245 120.200 -0.068 0.000 2.118 80 E HA -0.229 4.121 4.350 0.001 0.000 0.195 80 E C 1.730 178.290 176.600 -0.067 0.000 0.992 80 E CA 1.268 57.635 56.400 -0.054 0.000 0.804 80 E CB -0.136 29.538 29.700 -0.042 0.000 0.741 80 E HN 0.195 nan 8.360 nan 0.000 0.458 81 K N 0.389 120.730 120.400 -0.098 0.000 2.062 81 K HA -0.127 4.194 4.320 0.001 0.000 0.205 81 K C 2.295 178.846 176.600 -0.083 0.000 1.051 81 K CA 1.024 57.254 56.287 -0.094 0.000 0.941 81 K CB -0.094 32.331 32.500 -0.126 0.000 0.719 81 K HN -0.011 nan 8.250 nan 0.000 0.440 82 K N 1.032 121.376 120.400 -0.094 0.000 2.057 82 K HA -0.113 4.207 4.320 0.001 0.000 0.207 82 K C 2.138 178.707 176.600 -0.052 0.000 1.049 82 K CA 1.185 57.428 56.287 -0.073 0.000 0.931 82 K CB -0.070 32.383 32.500 -0.077 0.000 0.714 82 K HN 0.113 nan 8.250 nan 0.000 0.440 83 A N 1.449 124.241 122.820 -0.048 0.000 1.902 83 A HA -0.152 4.168 4.320 0.001 0.000 0.217 83 A C 1.736 179.302 177.584 -0.031 0.000 1.181 83 A CA 1.533 53.550 52.037 -0.034 0.000 0.623 83 A CB -0.267 18.716 19.000 -0.029 0.000 0.818 83 A HN 0.291 nan 8.150 nan 0.000 0.443 84 K N -0.872 119.506 120.400 -0.036 0.000 2.486 84 K HA 0.176 4.496 4.320 0.001 0.000 0.194 84 K C 0.722 177.303 176.600 -0.031 0.000 1.033 84 K CA 0.349 56.617 56.287 -0.031 0.000 1.004 84 K CB -0.277 32.203 32.500 -0.033 0.000 0.798 84 K HN 0.625 nan 8.250 nan 0.000 0.495 85 G N 2.003 110.782 108.800 -0.036 0.000 2.331 85 G HA2 -0.207 3.754 3.960 0.001 0.000 0.254 85 G HA3 -0.207 3.754 3.960 0.001 0.000 0.254 85 G C 0.086 174.966 174.900 -0.034 0.000 0.879 85 G CA -0.288 44.792 45.100 -0.034 0.000 1.287 85 G HN 0.114 nan 8.290 nan 0.000 0.383 86 L N 1.190 122.389 121.223 -0.040 0.000 2.575 86 L HA 0.536 4.876 4.340 0.001 0.000 0.228 86 L C 2.460 179.309 176.870 -0.034 0.000 1.075 86 L CA 1.773 56.591 54.840 -0.037 0.000 0.867 86 L CB -0.347 41.686 42.059 -0.044 0.000 1.097 86 L HN 1.823 nan 8.230 nan 0.000 0.485 87 A N -0.485 122.313 122.820 -0.037 0.000 4.159 87 A HA -0.431 3.890 4.320 0.001 0.000 0.263 87 A C 1.661 179.224 177.584 -0.035 0.000 0.889 87 A CA 1.659 53.677 52.037 -0.033 0.000 1.227 87 A CB -1.948 17.037 19.000 -0.025 0.000 1.051 87 A HN 0.407 nan 8.150 nan 0.000 0.820 88 D N -1.558 118.819 120.400 -0.039 0.000 2.107 88 D HA 0.174 4.815 4.640 0.001 0.000 0.204 88 D C 1.504 177.767 176.300 -0.062 0.000 0.978 88 D CA 2.765 56.740 54.000 -0.042 0.000 0.852 88 D CB 0.019 40.797 40.800 -0.037 0.000 1.008 88 D HN 1.091 nan 8.370 nan 0.000 0.458 89 V N -0.843 119.022 119.914 -0.083 0.000 0.449 89 V HA -0.304 3.816 4.120 0.001 0.000 0.083 89 V C 1.253 177.238 176.094 -0.183 0.000 2.726 89 V CA 1.510 63.735 62.300 -0.126 0.000 3.784 89 V CB -2.079 29.680 31.823 -0.106 0.000 1.096 89 V HN 0.493 nan 8.190 nan 0.000 1.124 90 G N -1.675 107.048 108.800 -0.127 0.000 2.432 90 G HA2 0.330 4.290 3.960 0.001 0.000 0.239 90 G HA3 0.330 4.290 3.960 0.001 0.000 0.239 90 G C -0.610 174.222 174.900 -0.114 0.000 1.291 90 G CA 0.018 45.048 45.100 -0.117 0.000 0.863 90 G HN 0.334 nan 8.290 nan 0.000 0.560 91 Y N 0.391 120.656 120.300 -0.058 0.000 2.712 91 Y HA 0.135 4.685 4.550 0.001 0.000 0.333 91 Y C 1.732 177.601 175.900 -0.052 0.000 1.225 91 Y CA 0.689 58.753 58.100 -0.060 0.000 1.499 91 Y CB 0.585 38.998 38.460 -0.079 0.000 1.288 91 Y HN 0.579 nan 8.280 nan 0.000 0.575 92 T N 2.134 116.766 114.554 0.130 0.000 2.860 92 T HA 0.293 4.643 4.350 0.001 0.000 0.299 92 T C -0.110 174.614 174.700 0.040 0.000 1.045 92 T CA -0.949 61.184 62.100 0.056 0.000 1.071 92 T CB 0.318 69.203 68.868 0.027 0.000 0.985 92 T HN 0.384 nan 8.240 nan 0.000 0.537 93 V N 4.283 124.204 119.914 0.012 0.000 2.673 93 V HA 0.254 4.375 4.120 0.001 0.000 0.303 93 V C 0.726 176.786 176.094 -0.055 0.000 1.046 93 V CA 0.012 62.306 62.300 -0.009 0.000 1.126 93 V CB 0.405 32.227 31.823 -0.002 0.000 0.934 93 V HN 0.810 nan 8.190 nan 0.000 0.487 94 R N 3.853 124.305 120.500 -0.080 0.000 2.393 94 R HA 0.641 4.981 4.340 0.001 0.000 0.310 94 R C -0.798 175.311 176.300 -0.319 0.000 0.968 94 R CA -0.383 55.592 56.100 -0.208 0.000 0.867 94 R CB 1.181 31.383 30.300 -0.164 0.000 1.124 94 R HN 0.620 nan 8.270 nan 0.000 0.450 95 L N 3.569 124.499 121.223 -0.487 0.000 2.343 95 L HA 0.515 4.856 4.340 0.001 0.000 0.275 95 L C -0.843 175.531 176.870 -0.828 0.000 1.056 95 L CA -0.643 53.932 54.840 -0.443 0.000 0.804 95 L CB 0.762 42.650 42.059 -0.285 0.000 1.203 95 L HN 0.527 nan 8.230 nan 0.000 0.440 96 Y N -0.209 119.985 120.300 -0.177 0.000 2.433 96 Y HA 0.218 4.768 4.550 0.001 0.000 0.337 96 Y C 0.105 176.044 175.900 0.065 0.000 1.026 96 Y CA -0.766 57.251 58.100 -0.138 0.000 1.037 96 Y CB 2.153 40.443 38.460 -0.283 0.000 1.245 96 Y HN 0.407 nan 8.280 nan 0.000 0.443 97 S N 3.995 119.765 115.700 0.116 0.000 2.509 97 S HA 0.232 4.703 4.470 0.001 0.000 0.287 97 S C 0.235 174.850 174.600 0.026 0.000 1.248 97 S CA -0.341 57.864 58.200 0.008 0.000 1.089 97 S CB -0.329 62.801 63.200 -0.116 0.000 0.900 97 S HN 0.417 nan 8.310 nan 0.000 0.496 98 I N 3.007 123.515 120.570 -0.105 0.000 2.742 98 I HA -0.050 4.120 4.170 0.001 0.000 0.287 98 I C 1.208 177.130 176.117 -0.326 0.000 1.186 98 I CA -0.031 61.033 61.300 -0.393 0.000 1.417 98 I CB 0.507 38.228 38.000 -0.465 0.000 1.377 98 I HN 0.785 nan 8.210 nan 0.000 0.556 99 A N 4.797 127.398 122.820 -0.366 0.000 2.197 99 A HA 0.101 4.421 4.320 0.001 0.000 0.210 99 A C 0.998 178.430 177.584 -0.253 0.000 1.180 99 A CA 0.103 51.994 52.037 -0.245 0.000 0.846 99 A CB -0.003 18.904 19.000 -0.156 0.000 0.884 99 A HN 0.707 nan 8.150 nan 0.000 0.487 100 S N 1.146 116.663 115.700 -0.304 0.000 2.586 100 S HA 0.547 5.018 4.470 0.001 0.000 0.274 100 S C -2.758 171.681 174.600 -0.269 0.000 1.281 100 S CA -1.527 56.472 58.200 -0.335 0.000 1.035 100 S CB 0.950 64.035 63.200 -0.193 0.000 0.962 100 S HN 0.192 nan 8.310 nan 0.000 0.512 101 P HA 0.207 nan 4.420 nan 0.000 0.272 101 P C 0.653 177.898 177.300 -0.093 0.000 1.230 101 P CA -0.348 62.567 63.100 -0.308 0.000 0.788 101 P CB 0.480 31.848 31.700 -0.553 0.000 0.949 102 S N 1.048 116.664 115.700 -0.141 0.000 2.412 102 S HA -0.237 4.233 4.470 0.001 0.000 0.246 102 S C 1.230 175.519 174.600 -0.519 0.000 1.073 102 S CA 1.948 59.889 58.200 -0.431 0.000 1.186 102 S CB -1.312 61.613 63.200 -0.459 0.000 1.084 102 S HN 0.580 nan 8.310 nan 0.000 0.434 103 Y N 1.732 122.034 120.300 0.003 0.000 2.583 103 Y HA 0.434 4.984 4.550 0.001 0.000 0.294 103 Y C 0.857 176.824 175.900 0.113 0.000 1.170 103 Y CA -0.216 57.941 58.100 0.096 0.000 1.265 103 Y CB -0.514 37.971 38.460 0.041 0.000 1.119 103 Y HN 0.057 nan 8.280 nan 0.000 0.522 104 S N -0.869 114.970 115.700 0.232 0.000 3.662 104 S HA -0.217 4.253 4.470 0.001 0.000 0.787 104 S C -0.574 174.117 174.600 0.151 0.000 1.315 104 S CA -1.000 57.281 58.200 0.136 0.000 1.186 104 S CB -0.781 62.484 63.200 0.108 0.000 0.500 104 S HN 0.323 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 0.377 4.905 4.527 0.001 0.000 0.374 105 F C 1.852 177.735 175.800 0.139 0.000 1.104 105 F CA 1.281 59.380 58.000 0.167 0.000 1.296 105 F CB -0.072 38.961 39.000 0.055 0.000 1.085 105 F HN 1.103 nan 8.300 nan 0.000 0.584 106 G N 3.635 112.647 108.800 0.352 0.000 2.166 106 G HA2 -0.388 3.572 3.960 0.001 0.000 0.260 106 G HA3 -0.388 3.572 3.960 0.001 0.000 0.260 106 G C 0.717 175.614 174.900 -0.004 0.000 0.986 106 G CA 0.208 45.383 45.100 0.126 0.000 0.683 106 G HN 0.761 nan 8.290 nan 0.000 0.527 107 M N -1.810 117.782 119.600 -0.013 0.000 2.333 107 M HA -0.245 4.235 4.480 0.001 0.000 0.199 107 M C 1.573 177.857 176.300 -0.026 0.000 0.376 107 M CA 1.847 57.119 55.300 -0.047 0.000 0.440 107 M CB -0.979 31.469 32.600 -0.253 0.000 1.506 107 M HN 0.508 nan 8.290 nan 0.000 0.889 108 K N 0.465 120.863 120.400 -0.004 0.000 2.365 108 K HA 0.005 4.325 4.320 0.001 0.000 0.199 108 K C 0.555 177.089 176.600 -0.110 0.000 1.045 108 K CA 0.819 57.084 56.287 -0.036 0.000 0.962 108 K CB 0.001 32.494 32.500 -0.011 0.000 0.759 108 K HN 0.517 nan 8.250 nan 0.000 0.469 109 E N 0.872 120.952 120.200 -0.200 0.000 2.440 109 E HA -0.207 4.144 4.350 0.001 0.000 0.246 109 E C -0.099 176.099 176.600 -0.669 0.000 1.165 109 E CA 0.789 56.795 56.400 -0.657 0.000 0.726 109 E CB -0.796 28.740 29.700 -0.272 0.000 1.271 109 E HN 0.525 nan 8.360 nan 0.000 0.397 110 D N -0.542 119.652 120.400 -0.344 0.000 2.454 110 D HA 0.008 4.648 4.640 0.001 0.000 0.219 110 D C 0.559 176.851 176.300 -0.014 0.000 1.081 110 D CA 0.507 54.431 54.000 -0.127 0.000 0.867 110 D CB 0.138 40.909 40.800 -0.047 0.000 1.054 110 D HN 0.328 nan 8.370 nan 0.000 0.500 111 N N 0.031 118.753 118.700 0.036 0.000 3.157 111 N HA 0.487 5.227 4.740 0.001 0.000 0.291 111 N C -1.555 174.098 175.510 0.239 0.000 1.515 111 N CA -1.007 52.121 53.050 0.131 0.000 0.807 111 N CB 1.755 40.285 38.487 0.071 0.000 1.672 111 N HN 0.040 nan 8.380 nan 0.000 0.592 112 I N -1.328 119.278 120.570 0.059 0.000 2.752 112 I HA 0.403 4.574 4.170 0.001 0.000 0.295 112 I C -1.520 174.408 176.117 -0.315 0.000 1.219 112 I CA -0.496 60.707 61.300 -0.163 0.000 1.030 112 I CB 2.037 39.824 38.000 -0.354 0.000 1.259 112 I HN 0.663 nan 8.210 nan 0.000 0.423 113 E N 5.572 125.473 120.200 -0.498 0.000 2.312 113 E HA 0.596 4.947 4.350 0.001 0.000 0.267 113 E C -1.816 174.348 176.600 -0.727 0.000 0.894 113 E CA -0.596 55.559 56.400 -0.408 0.000 0.773 113 E CB 2.761 32.373 29.700 -0.147 0.000 1.241 113 E HN 0.283 nan 8.360 nan 0.000 0.432 114 F N 0.663 120.550 119.950 -0.106 0.000 2.588 114 F HA 0.445 4.972 4.527 0.001 0.000 0.314 114 F C -0.405 175.344 175.800 -0.085 0.000 1.069 114 F CA -1.010 56.920 58.000 -0.117 0.000 0.931 114 F CB 1.452 40.342 39.000 -0.183 0.000 1.260 114 F HN 0.234 nan 8.300 nan 0.000 0.465 115 I N 4.468 125.123 120.570 0.142 0.000 2.428 115 I HA 0.384 4.554 4.170 0.001 0.000 0.279 115 I C -0.639 175.538 176.117 0.100 0.000 1.040 115 I CA -0.152 61.205 61.300 0.095 0.000 1.171 115 I CB 0.548 38.591 38.000 0.072 0.000 1.312 115 I HN 0.445 nan 8.210 nan 0.000 0.470 116 I N 5.274 125.873 120.570 0.048 0.000 2.441 116 I HA 0.381 4.551 4.170 0.001 0.000 0.295 116 I C 0.026 176.188 176.117 0.075 0.000 0.994 116 I CA -0.767 60.529 61.300 -0.008 0.000 1.144 116 I CB 2.457 40.285 38.000 -0.287 0.000 1.314 116 I HN 0.428 nan 8.210 nan 0.000 0.445 117 K N 6.028 126.499 120.400 0.118 0.000 2.270 117 K HA 0.482 4.802 4.320 0.001 0.000 0.255 117 K C -0.551 176.120 176.600 0.118 0.000 0.936 117 K CA -0.734 55.639 56.287 0.143 0.000 0.809 117 K CB 1.302 33.902 32.500 0.167 0.000 1.131 117 K HN 0.475 nan 8.250 nan 0.000 0.427 118 R N 2.877 123.446 120.500 0.114 0.000 2.483 118 R HA -0.051 4.289 4.340 0.001 0.000 0.329 118 R C -0.493 175.873 176.300 0.111 0.000 0.961 118 R CA 0.109 56.261 56.100 0.087 0.000 1.041 118 R CB 0.098 30.457 30.300 0.097 0.000 0.930 118 R HN 0.541 nan 8.270 nan 0.000 0.413 119 D N 3.418 123.868 120.400 0.084 0.000 2.494 119 D HA 0.093 4.734 4.640 0.001 0.000 0.217 119 D C -0.572 175.752 176.300 0.038 0.000 1.153 119 D CA -0.139 53.912 54.000 0.086 0.000 0.954 119 D CB 0.118 40.968 40.800 0.082 0.000 1.034 119 D HN 0.373 nan 8.370 nan 0.000 0.518 120 N N 2.763 121.471 118.700 0.014 0.000 2.592 120 N HA 0.346 5.086 4.740 0.001 0.000 0.292 120 N C 0.935 176.334 175.510 -0.185 0.000 1.260 120 N CA -0.669 52.280 53.050 -0.169 0.000 0.910 120 N CB 1.304 39.526 38.487 -0.441 0.000 1.257 120 N HN 0.170 nan 8.380 nan 0.000 0.569 121 I N -0.591 119.781 120.570 -0.330 0.000 3.132 121 I HA 0.176 4.347 4.170 0.001 0.000 0.255 121 I C -0.043 176.068 176.117 -0.009 0.000 1.118 121 I CA 0.511 61.774 61.300 -0.061 0.000 1.463 121 I CB -0.547 37.556 38.000 0.171 0.000 1.356 121 I HN 0.509 nan 8.210 nan 0.000 0.463 126 G N 1.199 110.023 108.800 0.040 0.000 2.232 126 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 126 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 126 G C -0.451 174.472 174.900 0.038 0.000 0.996 126 G CA 0.258 45.351 45.100 -0.011 0.000 0.626 126 G HN 0.932 nan 8.290 nan 0.000 0.509 127 N N 0.328 119.096 118.700 0.115 0.000 2.508 127 N HA 0.592 5.332 4.740 0.001 0.000 0.285 127 N C 0.127 175.800 175.510 0.273 0.000 1.144 127 N CA -0.840 52.310 53.050 0.165 0.000 0.978 127 N CB 2.135 40.665 38.487 0.072 0.000 1.180 127 N HN 0.232 nan 8.380 nan 0.000 0.484 128 I N 0.600 121.315 120.570 0.242 0.000 2.710 128 I HA -0.177 3.993 4.170 0.001 0.000 0.286 128 I C 1.205 177.244 176.117 -0.131 0.000 1.181 128 I CA 0.552 61.849 61.300 -0.005 0.000 1.430 128 I CB 0.824 38.790 38.000 -0.057 0.000 1.367 128 I HN 0.796 nan 8.210 nan 0.000 0.577 129 Q N 5.128 124.765 119.800 -0.271 0.000 2.586 129 Q HA 0.236 4.576 4.340 0.001 0.000 0.243 129 Q C -0.849 174.728 176.000 -0.705 0.000 0.846 129 Q CA 0.085 55.622 55.803 -0.443 0.000 0.959 129 Q CB 0.676 29.173 28.738 -0.401 0.000 1.227 129 Q HN 0.563 nan 8.270 nan 0.000 0.611 130 F N 0.535 120.403 119.950 -0.137 0.000 2.588 130 F HA 0.505 5.032 4.527 0.001 0.000 0.314 130 F C -0.676 175.035 175.800 -0.148 0.000 1.069 130 F CA -0.837 57.099 58.000 -0.107 0.000 0.931 130 F CB 1.991 40.948 39.000 -0.072 0.000 1.260 130 F HN -0.281 nan 8.300 nan 0.000 0.465 131 K N 0.948 121.419 120.400 0.119 0.000 2.535 131 K HA 0.570 4.891 4.320 0.001 0.000 0.253 131 K C -0.189 176.422 176.600 0.019 0.000 0.953 131 K CA -0.525 55.773 56.287 0.017 0.000 0.863 131 K CB 1.367 33.869 32.500 0.003 0.000 1.111 131 K HN 0.849 nan 8.250 nan 0.000 0.431 132 G N 2.361 111.161 108.800 0.001 0.000 2.272 132 G HA2 0.037 3.997 3.960 0.001 0.000 0.247 132 G HA3 0.037 3.997 3.960 0.001 0.000 0.247 132 G C 0.984 175.862 174.900 -0.036 0.000 1.272 132 G CA -0.510 44.584 45.100 -0.010 0.000 0.921 132 G HN 0.461 nan 8.290 nan 0.000 0.495 133 V N 2.597 122.460 119.914 -0.085 0.000 2.229 133 V HA -0.218 3.902 4.120 0.001 0.000 0.243 133 V C 2.886 178.892 176.094 -0.148 0.000 1.042 133 V CA 2.156 64.345 62.300 -0.184 0.000 1.000 133 V CB -0.785 30.778 31.823 -0.434 0.000 0.637 133 V HN 0.892 nan 8.190 nan 0.000 0.446 134 C N 0.692 119.920 119.300 -0.120 0.000 2.466 134 C HA -0.095 4.365 4.460 0.001 0.000 0.278 134 C C 3.383 178.406 174.990 0.056 0.000 1.288 134 C CA 1.241 60.254 59.018 -0.007 0.000 1.722 134 C CB -1.021 26.741 27.740 0.037 0.000 2.017 134 C HN 0.787 nan 8.230 nan 0.000 0.488 135 S N 1.157 116.890 115.700 0.055 0.000 2.383 135 S HA -0.183 4.287 4.470 0.001 0.000 0.229 135 S C 1.639 176.189 174.600 -0.082 0.000 1.030 135 S CA 1.823 60.023 58.200 0.001 0.000 1.002 135 S CB -0.733 62.508 63.200 0.069 0.000 0.829 135 S HN 0.729 nan 8.310 nan 0.000 0.467 136 N N 0.647 119.318 118.700 -0.048 0.000 2.216 136 N HA -0.055 4.685 4.740 0.001 0.000 0.183 136 N C 1.574 177.031 175.510 -0.088 0.000 1.017 136 N CA 1.393 54.400 53.050 -0.072 0.000 0.861 136 N CB -0.512 37.955 38.487 -0.034 0.000 0.986 136 N HN 0.632 nan 8.380 nan 0.000 0.428 137 Y N 2.065 122.273 120.300 -0.155 0.000 2.097 137 Y HA -0.193 4.357 4.550 0.001 0.000 0.282 137 Y C 2.340 178.131 175.900 -0.183 0.000 1.152 137 Y CA 1.626 59.632 58.100 -0.156 0.000 1.136 137 Y CB -0.378 37.984 38.460 -0.163 0.000 0.975 137 Y HN -0.098 nan 8.280 nan 0.000 0.498 138 M N -0.339 118.967 119.600 -0.491 0.000 2.065 138 M HA -0.260 4.220 4.480 0.001 0.000 0.259 138 M C 2.330 178.323 176.300 -0.513 0.000 1.069 138 M CA 1.705 56.636 55.300 -0.616 0.000 1.110 138 M CB -1.900 30.396 32.600 -0.506 0.000 1.328 138 M HN 0.434 nan 8.290 nan 0.000 0.405 139 C N 0.787 119.808 119.300 -0.466 0.000 2.466 139 C HA -0.109 4.352 4.460 0.001 0.000 0.283 139 C C 1.641 176.298 174.990 -0.556 0.000 1.472 139 C CA 0.559 59.161 59.018 -0.693 0.000 1.765 139 C CB -1.278 26.008 27.740 -0.756 0.000 1.724 139 C HN 0.473 nan 8.230 nan 0.000 0.560 140 D N -0.006 120.172 120.400 -0.370 0.000 2.369 140 D HA 0.196 4.837 4.640 0.001 0.000 0.211 140 D C 0.567 176.728 176.300 -0.232 0.000 1.077 140 D CA 0.077 53.934 54.000 -0.238 0.000 0.842 140 D CB -0.024 40.687 40.800 -0.148 0.000 0.947 140 D HN 0.415 nan 8.370 nan 0.000 0.509 141 L N 1.024 122.050 121.223 -0.328 0.000 2.485 141 L HA 0.053 4.393 4.340 0.001 0.000 0.275 141 L C 0.711 177.488 176.870 -0.155 0.000 1.207 141 L CA 0.587 55.256 54.840 -0.285 0.000 0.855 141 L CB 0.479 42.332 42.059 -0.343 0.000 1.114 141 L HN -0.333 nan 8.230 nan 0.000 0.485 142 K N 3.773 124.107 120.400 -0.110 0.000 2.203 142 K HA 0.416 4.736 4.320 0.001 0.000 0.251 142 K C -2.406 174.160 176.600 -0.055 0.000 0.944 142 K CA -1.849 54.399 56.287 -0.065 0.000 0.829 142 K CB 1.408 33.881 32.500 -0.045 0.000 1.125 142 K HN 0.218 nan 8.250 nan 0.000 0.430 143 P HA -0.075 nan 4.420 nan 0.000 0.261 143 P C 0.494 177.777 177.300 -0.029 0.000 1.183 143 P CA 1.094 64.176 63.100 -0.031 0.000 0.761 143 P CB 0.480 32.167 31.700 -0.021 0.000 0.785 144 G N 2.240 111.022 108.800 -0.030 0.000 2.259 144 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 144 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 144 G C 0.125 175.007 174.900 -0.030 0.000 1.001 144 G CA -0.340 44.744 45.100 -0.027 0.000 0.627 144 G HN 0.482 nan 8.290 nan 0.000 0.501 145 D N 1.042 121.420 120.400 -0.037 0.000 2.362 145 D HA 0.432 5.073 4.640 0.001 0.000 0.238 145 D C 0.479 176.759 176.300 -0.034 0.000 1.212 145 D CA 0.415 54.395 54.000 -0.034 0.000 0.902 145 D CB 0.724 41.492 40.800 -0.053 0.000 1.180 145 D HN 0.506 nan 8.370 nan 0.000 0.445 146 E N 0.063 120.254 120.200 -0.015 0.000 2.171 146 E HA 0.432 4.782 4.350 0.001 0.000 0.271 146 E C -1.404 175.203 176.600 0.012 0.000 0.916 146 E CA -0.749 55.636 56.400 -0.026 0.000 0.774 146 E CB 1.335 31.012 29.700 -0.038 0.000 1.128 146 E HN 0.035 nan 8.360 nan 0.000 0.403 147 V N 3.562 123.468 119.914 -0.013 0.000 2.417 147 V HA 0.233 4.354 4.120 0.001 0.000 0.291 147 V C -0.103 175.981 176.094 -0.016 0.000 1.024 147 V CA -0.742 61.577 62.300 0.033 0.000 0.861 147 V CB 1.811 33.631 31.823 -0.004 0.000 0.985 147 V HN 0.744 nan 8.190 nan 0.000 0.436 148 T N 7.274 121.832 114.554 0.005 0.000 2.752 148 T HA 0.476 4.826 4.350 0.001 0.000 0.295 148 T C -0.058 174.638 174.700 -0.008 0.000 0.923 148 T CA 0.141 62.227 62.100 -0.024 0.000 1.112 148 T CB 0.105 68.958 68.868 -0.024 0.000 0.884 148 T HN 0.455 nan 8.240 nan 0.000 0.525 149 M N 2.131 121.725 119.600 -0.009 0.000 2.664 149 M HA 0.506 4.986 4.480 0.001 0.000 0.314 149 M C 0.060 176.426 176.300 0.110 0.000 1.200 149 M CA -0.746 54.568 55.300 0.024 0.000 0.916 149 M CB 2.492 35.074 32.600 -0.031 0.000 1.717 149 M HN 0.464 nan 8.290 nan 0.000 0.470 150 T N 0.234 114.892 114.554 0.174 0.000 2.896 150 T HA 0.824 5.174 4.350 0.001 0.000 0.297 150 T C -0.254 174.667 174.700 0.367 0.000 1.108 150 T CA 0.309 62.566 62.100 0.263 0.000 1.004 150 T CB 2.087 71.051 68.868 0.159 0.000 1.159 150 T HN 1.051 nan 8.240 nan 0.000 0.499 151 G N 2.384 111.395 108.800 0.353 0.000 2.428 151 G HA2 -0.011 3.949 3.960 0.001 0.000 0.202 151 G HA3 -0.011 3.949 3.960 0.001 0.000 0.202 151 G C -3.161 171.778 174.900 0.066 0.000 1.247 151 G CA -1.077 44.161 45.100 0.230 0.000 1.020 151 G HN 0.705 nan 8.290 nan 0.000 0.529 152 P HA 0.451 nan 4.420 nan 0.000 0.271 152 P C -0.417 176.887 177.300 0.006 0.000 1.233 152 P CA 0.240 63.296 63.100 -0.074 0.000 0.789 152 P CB 1.253 32.844 31.700 -0.182 0.000 0.951 153 S N 0.408 116.133 115.700 0.041 0.000 2.561 153 S HA 0.688 5.158 4.470 0.001 0.000 0.303 153 S C -0.631 173.987 174.600 0.031 0.000 1.110 153 S CA 0.166 58.385 58.200 0.032 0.000 1.034 153 S CB -0.230 62.991 63.200 0.035 0.000 1.010 153 S HN 0.899 nan 8.310 nan 0.000 0.482 154 G N 3.415 112.235 108.800 0.034 0.000 2.784 154 G HA2 0.022 3.982 3.960 0.001 0.000 0.686 154 G HA3 0.022 3.982 3.960 0.001 0.000 0.686 154 G C -0.626 174.316 174.900 0.070 0.000 1.156 154 G CA -0.149 44.986 45.100 0.059 0.000 0.757 154 G HN 1.103 nan 8.290 nan 0.000 0.642 155 K N 0.226 120.682 120.400 0.093 0.000 3.099 155 K HA 0.441 4.762 4.320 0.001 0.000 0.197 155 K C 0.465 177.150 176.600 0.143 0.000 1.114 155 K CA -0.742 55.602 56.287 0.097 0.000 1.024 155 K CB 0.686 33.220 32.500 0.057 0.000 0.711 155 K HN 0.248 nan 8.250 nan 0.000 0.432 156 K N 0.217 120.741 120.400 0.207 0.000 2.362 156 K HA 0.188 4.508 4.320 0.001 0.000 0.203 156 K C -0.200 176.638 176.600 0.397 0.000 1.198 156 K CA 0.071 56.529 56.287 0.285 0.000 0.908 156 K CB 0.143 32.802 32.500 0.266 0.000 1.236 156 K HN 0.203 nan 8.250 nan 0.000 0.487 157 F N 3.177 123.271 119.950 0.240 0.000 2.679 157 F HA 0.194 4.722 4.527 0.001 0.000 0.351 157 F C -0.265 175.603 175.800 0.113 0.000 1.279 157 F CA 0.056 58.206 58.000 0.250 0.000 1.227 157 F CB -0.335 38.793 39.000 0.214 0.000 1.623 157 F HN -0.140 nan 8.300 nan 0.000 0.666 158 L N 3.650 124.848 121.223 -0.040 0.000 2.327 158 L HA 0.487 4.827 4.340 0.001 0.000 0.258 158 L C -0.593 176.145 176.870 -0.219 0.000 1.024 158 L CA -1.212 53.582 54.840 -0.077 0.000 0.825 158 L CB 2.157 44.205 42.059 -0.019 0.000 1.386 158 L HN 0.124 nan 8.230 nan 0.000 0.417 159 L N 1.180 122.286 121.223 -0.196 0.000 2.421 159 L HA 0.401 4.742 4.340 0.001 0.000 0.263 159 L C -2.038 174.711 176.870 -0.201 0.000 1.122 159 L CA -1.684 53.015 54.840 -0.236 0.000 0.804 159 L CB 0.538 42.458 42.059 -0.232 0.000 1.150 159 L HN 0.292 nan 8.230 nan 0.000 0.457 160 P HA 0.001 nan 4.420 nan 0.000 0.266 160 P C -0.505 176.758 177.300 -0.061 0.000 1.195 160 P CA -0.026 62.978 63.100 -0.161 0.000 0.768 160 P CB 0.294 31.866 31.700 -0.214 0.000 0.838 161 N N -0.213 118.474 118.700 -0.021 0.000 2.280 161 N HA 0.007 4.748 4.740 0.001 0.000 0.192 161 N C -0.114 175.417 175.510 0.036 0.000 1.109 161 N CA -0.007 53.045 53.050 0.003 0.000 0.855 161 N CB -0.319 38.165 38.487 -0.004 0.000 0.974 161 N HN 0.415 nan 8.380 nan 0.000 0.482 162 T N -3.766 110.827 114.554 0.066 0.000 2.901 162 T HA 0.360 4.710 4.350 0.001 0.000 0.293 162 T C -0.900 173.890 174.700 0.150 0.000 1.084 162 T CA -0.936 61.217 62.100 0.089 0.000 1.008 162 T CB 1.358 70.269 68.868 0.073 0.000 1.170 162 T HN -0.174 nan 8.240 nan 0.000 0.509 163 D N 0.578 121.058 120.400 0.133 0.000 2.629 163 D HA 0.227 4.867 4.640 0.001 0.000 0.228 163 D C -0.948 175.498 176.300 0.243 0.000 1.127 163 D CA 0.891 54.990 54.000 0.164 0.000 0.855 163 D CB -0.044 40.812 40.800 0.093 0.000 1.180 163 D HN 0.479 nan 8.370 nan 0.000 0.484 164 F N 0.391 120.408 119.950 0.112 0.000 2.565 164 F HA 0.293 4.820 4.527 0.000 0.000 0.313 164 F C 0.792 176.610 175.800 0.030 0.000 1.091 164 F CA -0.493 57.581 58.000 0.124 0.000 0.915 164 F CB 1.736 40.886 39.000 0.251 0.000 1.208 164 F HN 0.244 nan 8.300 nan 0.000 0.453 165 S N 1.768 117.143 115.700 -0.542 0.000 2.589 165 S HA 0.356 4.827 4.470 0.001 0.000 0.235 165 S C 0.756 175.090 174.600 -0.443 0.000 1.051 165 S CA 0.147 58.098 58.200 -0.415 0.000 0.978 165 S CB -0.042 62.971 63.200 -0.312 0.000 0.929 165 S HN 0.817 nan 8.310 nan 0.000 0.523 166 G N 1.292 109.647 108.800 -0.743 0.000 2.569 166 G HA2 0.442 4.403 3.960 0.001 0.000 0.249 166 G HA3 0.442 4.403 3.960 0.001 0.000 0.249 166 G C -0.930 174.083 174.900 0.189 0.000 1.216 166 G CA -0.353 44.590 45.100 -0.262 0.000 0.845 166 G HN 0.209 nan 8.290 nan 0.000 0.568 167 D N -0.517 119.940 120.400 0.095 0.000 2.339 167 D HA 0.352 4.992 4.640 0.001 0.000 0.245 167 D C 0.324 176.693 176.300 0.115 0.000 1.115 167 D CA 0.456 54.519 54.000 0.105 0.000 0.917 167 D CB 1.457 42.249 40.800 -0.013 0.000 1.192 167 D HN 0.136 nan 8.370 nan 0.000 0.428 168 I N 1.302 121.895 120.570 0.038 0.000 2.498 168 I HA 0.295 4.465 4.170 0.001 0.000 0.290 168 I C -0.382 175.477 176.117 -0.430 0.000 1.032 168 I CA -0.668 60.502 61.300 -0.217 0.000 1.073 168 I CB 1.844 39.631 38.000 -0.354 0.000 1.251 168 I HN 0.083 nan 8.210 nan 0.000 0.426 169 M N 6.494 125.859 119.600 -0.392 0.000 2.114 169 M HA 0.513 4.994 4.480 0.001 0.000 0.332 169 M C -1.725 174.440 176.300 -0.225 0.000 1.014 169 M CA -0.433 54.705 55.300 -0.271 0.000 0.956 169 M CB 0.976 33.584 32.600 0.014 0.000 1.551 169 M HN 0.297 nan 8.290 nan 0.000 0.427 170 F N 5.915 125.739 119.950 -0.211 0.000 2.410 170 F HA 0.488 5.016 4.527 0.000 0.000 0.349 170 F C -0.653 174.919 175.800 -0.380 0.000 1.117 170 F CA -0.698 56.934 58.000 -0.613 0.000 1.104 170 F CB 0.847 39.176 39.000 -1.119 0.000 1.122 170 F HN 0.430 nan 8.300 nan 0.000 0.483 171 L N 4.070 125.286 121.223 -0.011 0.000 2.342 171 L HA 0.805 5.145 4.340 0.001 0.000 0.276 171 L C -0.278 176.805 176.870 0.355 0.000 0.997 171 L CA -0.605 54.343 54.840 0.181 0.000 0.838 171 L CB 1.347 43.537 42.059 0.219 0.000 1.224 171 L HN 0.723 nan 8.230 nan 0.000 0.416 172 A N 1.816 124.851 122.820 0.359 0.000 2.435 172 A HA 0.930 5.251 4.320 0.001 0.000 0.304 172 A C -0.400 177.394 177.584 0.351 0.000 1.064 172 A CA -0.540 51.750 52.037 0.422 0.000 0.727 172 A CB 1.913 21.179 19.000 0.443 0.000 1.284 172 A HN 0.581 nan 8.150 nan 0.000 0.415 173 T N -0.647 114.058 114.554 0.252 0.000 2.879 173 T HA 0.676 5.026 4.350 0.001 0.000 0.290 173 T C 0.712 175.538 174.700 0.209 0.000 0.993 173 T CA 0.395 62.629 62.100 0.224 0.000 0.975 173 T CB 0.942 69.853 68.868 0.071 0.000 0.981 173 T HN 2.632 nan 8.240 nan 0.000 0.439 174 G N 3.489 112.477 108.800 0.313 0.000 2.611 174 G HA2 -0.396 3.565 3.960 0.001 0.000 0.301 174 G HA3 -0.396 3.565 3.960 0.001 0.000 0.301 174 G C 1.215 176.272 174.900 0.262 0.000 1.233 174 G CA 1.498 46.763 45.100 0.275 0.000 0.993 174 G HN 2.003 nan 8.290 nan 0.000 0.553 175 T N -0.631 114.045 114.554 0.205 0.000 3.025 175 T HA 0.187 4.537 4.350 0.001 0.000 0.270 175 T C 2.384 177.165 174.700 0.135 0.000 1.126 175 T CA 1.612 63.826 62.100 0.190 0.000 1.105 175 T CB -0.565 68.455 68.868 0.253 0.000 0.884 175 T HN 1.803 nan 8.240 nan 0.000 0.522 176 G N 1.111 109.972 108.800 0.101 0.000 2.586 176 G HA2 -0.061 3.899 3.960 0.001 0.000 0.215 176 G HA3 -0.061 3.899 3.960 0.001 0.000 0.215 176 G C 1.225 176.067 174.900 -0.097 0.000 1.128 176 G CA 0.408 45.515 45.100 0.011 0.000 0.774 176 G HN 0.550 nan 8.290 nan 0.000 0.543 177 I N 1.167 121.678 120.570 -0.098 0.000 2.676 177 I HA 0.130 4.301 4.170 0.001 0.000 0.259 177 I C 2.760 178.746 176.117 -0.218 0.000 1.194 177 I CA 0.554 61.727 61.300 -0.213 0.000 1.473 177 I CB -0.246 37.404 38.000 -0.584 0.000 1.096 177 I HN 0.169 nan 8.210 nan 0.000 0.443 178 A N 2.367 125.071 122.820 -0.194 0.000 1.859 178 A HA -0.188 4.132 4.320 0.001 0.000 0.218 178 A C 0.141 177.551 177.584 -0.290 0.000 1.209 178 A CA 2.498 54.429 52.037 -0.177 0.000 0.639 178 A CB -2.462 16.480 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 0.846 177.860 177.300 -0.475 0.000 1.146 179 P CA 1.044 63.851 63.100 -0.489 0.000 0.808 179 P CB -0.253 31.070 31.700 -0.629 0.000 0.779 180 F N -1.189 118.567 119.950 -0.323 0.000 2.615 180 F HA 0.049 4.577 4.527 0.001 0.000 0.297 180 F C 2.235 177.863 175.800 -0.286 0.000 1.124 180 F CA -0.090 57.576 58.000 -0.556 0.000 1.451 180 F CB -1.427 37.238 39.000 -0.558 0.000 1.103 180 F HN -0.205 nan 8.300 nan 0.000 0.569 181 I N 0.546 121.105 120.570 -0.018 0.000 2.133 181 I HA -0.148 4.022 4.170 0.001 0.000 0.238 181 I C 2.841 178.951 176.117 -0.012 0.000 1.074 181 I CA 1.804 63.148 61.300 0.073 0.000 1.342 181 I CB -1.367 36.648 38.000 0.025 0.000 1.053 181 I HN 0.131 nan 8.210 nan 0.000 0.404 182 G N -0.165 108.535 108.800 -0.167 0.000 2.446 182 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 182 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 182 G C 1.751 176.506 174.900 -0.242 0.000 1.168 182 G CA 0.950 45.877 45.100 -0.290 0.000 0.771 182 G HN 0.265 nan 8.290 nan 0.000 0.551 183 M N 0.696 120.165 119.600 -0.219 0.000 2.117 183 M HA -0.072 4.409 4.480 0.001 0.000 0.262 183 M C 2.922 179.156 176.300 -0.110 0.000 1.065 183 M CA 1.385 56.556 55.300 -0.215 0.000 1.114 183 M CB -0.238 32.149 32.600 -0.355 0.000 1.361 183 M HN 0.201 nan 8.290 nan 0.000 0.408 184 S N 0.048 115.733 115.700 -0.024 0.000 2.368 184 S HA -0.179 4.292 4.470 0.001 0.000 0.225 184 S C 1.744 176.346 174.600 0.003 0.000 1.030 184 S CA 1.595 59.855 58.200 0.100 0.000 0.999 184 S CB -0.255 63.070 63.200 0.208 0.000 0.844 184 S HN 0.415 nan 8.310 nan 0.000 0.459 185 E N 1.482 121.695 120.200 0.023 0.000 2.077 185 E HA -0.160 4.190 4.350 0.001 0.000 0.193 185 E C 1.955 178.432 176.600 -0.206 0.000 0.989 185 E CA 1.448 57.850 56.400 0.003 0.000 0.800 185 E CB -0.199 29.527 29.700 0.043 0.000 0.746 185 E HN 0.599 nan 8.360 nan 0.000 0.452 186 E N -0.377 119.635 120.200 -0.312 0.000 2.072 186 E HA -0.149 4.202 4.350 0.001 0.000 0.191 186 E C 2.017 178.573 176.600 -0.074 0.000 0.985 186 E CA 1.068 57.296 56.400 -0.286 0.000 0.801 186 E CB -0.072 29.492 29.700 -0.226 0.000 0.750 186 E HN 0.334 nan 8.360 nan 0.000 0.452 187 L N 0.228 121.395 121.223 -0.094 0.000 2.109 187 L HA -0.100 4.241 4.340 0.001 0.000 0.207 187 L C 2.275 179.164 176.870 0.033 0.000 1.086 187 L CA 0.660 55.446 54.840 -0.089 0.000 0.760 187 L CB -0.077 41.803 42.059 -0.298 0.000 0.910 187 L HN 0.224 nan 8.230 nan 0.000 0.437 188 L N -1.493 119.731 121.223 0.002 0.000 2.354 188 L HA 0.044 4.384 4.340 0.001 0.000 0.212 188 L C 2.127 179.088 176.870 0.151 0.000 1.091 188 L CA 0.348 55.192 54.840 0.006 0.000 0.828 188 L CB -0.000 41.835 42.059 -0.372 0.000 0.973 188 L HN 0.198 nan 8.230 nan 0.000 0.461 189 E N -1.581 118.718 120.200 0.165 0.000 2.357 189 E HA 0.059 4.409 4.350 0.001 0.000 0.202 189 E C 1.847 178.628 176.600 0.303 0.000 0.855 189 E CA 0.428 56.984 56.400 0.259 0.000 1.048 189 E CB 0.075 29.968 29.700 0.321 0.000 1.037 189 E HN 0.515 nan 8.360 nan 0.000 0.499 190 H N 1.704 120.818 119.070 0.074 0.000 2.436 190 H HA 0.133 4.689 4.556 0.000 0.000 0.294 190 H C 0.055 175.408 175.328 0.041 0.000 1.048 190 H CA 0.439 56.516 56.048 0.049 0.000 1.353 190 H CB 0.254 30.046 29.762 0.051 0.000 1.414 190 H HN -0.044 nan 8.280 nan 0.000 0.536 191 K N 0.896 121.409 120.400 0.188 0.000 3.278 191 K HA -0.191 4.130 4.320 0.001 0.000 0.270 191 K C 0.600 177.263 176.600 0.106 0.000 0.955 191 K CA -0.134 56.235 56.287 0.137 0.000 0.723 191 K CB -1.331 31.242 32.500 0.122 0.000 1.382 191 K HN 0.376 nan 8.250 nan 0.000 0.461 192 L N -0.014 121.277 121.223 0.113 0.000 2.549 192 L HA 0.022 4.363 4.340 0.001 0.000 0.229 192 L C 1.279 178.197 176.870 0.081 0.000 1.158 192 L CA 0.790 55.684 54.840 0.090 0.000 0.842 192 L CB -0.656 41.480 42.059 0.127 0.000 0.952 192 L HN 0.439 nan 8.230 nan 0.000 0.452 193 I N -4.839 115.790 120.570 0.098 0.000 3.006 193 I HA 0.401 4.571 4.170 0.001 0.000 0.306 193 I C -0.842 175.365 176.117 0.150 0.000 1.250 193 I CA -1.286 60.082 61.300 0.114 0.000 0.996 193 I CB 1.882 39.956 38.000 0.124 0.000 1.261 193 I HN -0.327 nan 8.210 nan 0.000 0.442 194 K N 3.311 123.797 120.400 0.142 0.000 2.220 194 K HA 0.316 4.637 4.320 0.001 0.000 0.283 194 K C -1.143 175.587 176.600 0.217 0.000 1.098 194 K CA 0.037 56.412 56.287 0.147 0.000 0.928 194 K CB 0.094 32.646 32.500 0.087 0.000 1.214 194 K HN 0.457 nan 8.250 nan 0.000 0.442 195 F N 2.682 122.689 119.950 0.095 0.000 2.405 195 F HA 0.197 4.724 4.527 0.001 0.000 0.355 195 F C 0.827 176.684 175.800 0.095 0.000 1.121 195 F CA -0.506 57.567 58.000 0.122 0.000 1.112 195 F CB 1.047 40.117 39.000 0.117 0.000 1.126 195 F HN 0.537 nan 8.300 nan 0.000 0.481 196 T N 1.607 115.823 114.554 -0.563 0.000 3.145 196 T HA 0.430 4.780 4.350 0.001 0.000 0.281 196 T C 0.633 174.956 174.700 -0.629 0.000 1.003 196 T CA 0.019 61.847 62.100 -0.453 0.000 0.901 196 T CB -0.358 68.377 68.868 -0.221 0.000 1.112 196 T HN 0.664 nan 8.240 nan 0.000 0.535 197 G N 1.158 109.193 108.800 -1.274 0.000 2.535 197 G HA2 0.556 4.517 3.960 0.001 0.000 0.303 197 G HA3 0.556 4.517 3.960 0.001 0.000 0.303 197 G C -0.750 173.907 174.900 -0.405 0.000 1.237 197 G CA -0.827 43.836 45.100 -0.728 0.000 0.986 197 G HN 0.285 nan 8.290 nan 0.000 0.494 198 N N -0.373 118.296 118.700 -0.051 0.000 2.421 198 N HA 0.354 5.095 4.740 0.001 0.000 0.285 198 N C -0.609 174.977 175.510 0.126 0.000 1.027 198 N CA -0.281 52.808 53.050 0.066 0.000 0.918 198 N CB 2.127 40.618 38.487 0.007 0.000 1.152 198 N HN 0.265 nan 8.380 nan 0.000 0.485 199 I N 1.366 122.011 120.570 0.125 0.000 2.315 199 I HA 0.173 4.344 4.170 0.001 0.000 0.291 199 I C 0.110 176.067 176.117 -0.266 0.000 1.006 199 I CA -0.130 61.121 61.300 -0.082 0.000 1.265 199 I CB 1.019 39.029 38.000 0.017 0.000 1.387 199 I HN 0.197 nan 8.210 nan 0.000 0.475 200 T N 7.511 121.881 114.554 -0.307 0.000 2.809 200 T HA 0.369 4.719 4.350 0.001 0.000 0.296 200 T C -0.552 173.983 174.700 -0.276 0.000 1.015 200 T CA -0.356 61.574 62.100 -0.283 0.000 0.954 200 T CB 1.041 69.828 68.868 -0.134 0.000 0.950 200 T HN 0.215 nan 8.240 nan 0.000 0.450 201 L N 6.199 127.231 121.223 -0.318 0.000 2.262 201 L HA 0.606 4.946 4.340 0.001 0.000 0.288 201 L C -0.845 176.041 176.870 0.027 0.000 1.035 201 L CA -0.458 54.324 54.840 -0.096 0.000 0.820 201 L CB 0.655 42.700 42.059 -0.023 0.000 1.204 201 L HN 0.382 nan 8.230 nan 0.000 0.424 202 V N 6.356 126.322 119.914 0.086 0.000 2.350 202 V HA 0.339 4.459 4.120 0.001 0.000 0.276 202 V C -0.878 175.378 176.094 0.270 0.000 1.028 202 V CA -0.597 61.796 62.300 0.156 0.000 0.860 202 V CB 0.731 32.633 31.823 0.133 0.000 0.990 202 V HN 0.644 nan 8.190 nan 0.000 0.453 203 Y N 3.859 124.237 120.300 0.130 0.000 2.338 203 Y HA 0.804 5.355 4.550 0.000 0.000 0.333 203 Y C 0.127 176.111 175.900 0.141 0.000 0.968 203 Y CA -1.551 56.645 58.100 0.159 0.000 1.123 203 Y CB 1.914 40.483 38.460 0.180 0.000 1.165 203 Y HN 0.672 nan 8.280 nan 0.000 0.452 204 G N 2.907 111.906 108.800 0.333 0.000 2.482 204 G HA2 0.844 4.805 3.960 0.001 0.000 0.317 204 G HA3 0.844 4.805 3.960 0.001 0.000 0.317 204 G C -1.734 173.181 174.900 0.025 0.000 1.241 204 G CA -0.357 44.799 45.100 0.094 0.000 0.967 204 G HN 1.027 nan 8.290 nan 0.000 0.482 205 A N 2.310 125.102 122.820 -0.047 0.000 2.599 205 A HA 0.863 5.183 4.320 0.001 0.000 0.290 205 A C -2.464 175.100 177.584 -0.033 0.000 1.101 205 A CA -1.000 51.027 52.037 -0.017 0.000 0.674 205 A CB 1.119 20.085 19.000 -0.056 0.000 1.277 205 A HN 0.358 nan 8.150 nan 0.000 0.419 206 P HA 0.007 nan 4.420 nan 0.000 0.215 206 P C -0.398 176.623 177.300 -0.466 0.000 1.157 206 P CA 1.592 64.560 63.100 -0.219 0.000 0.863 206 P CB -0.049 31.584 31.700 -0.112 0.000 0.787 207 Y N -2.414 117.894 120.300 0.014 0.000 2.545 207 Y HA 0.229 4.779 4.550 0.000 0.000 0.348 207 Y C 1.895 177.787 175.900 -0.014 0.000 1.002 207 Y CA -0.614 57.487 58.100 0.003 0.000 1.039 207 Y CB 0.896 39.359 38.460 0.005 0.000 1.271 207 Y HN -0.255 nan 8.280 nan 0.000 0.467 208 S N -0.602 115.190 115.700 0.152 0.000 2.387 208 S HA -0.250 4.220 4.470 0.001 0.000 0.230 208 S C 1.045 175.685 174.600 0.065 0.000 1.035 208 S CA 2.015 60.257 58.200 0.070 0.000 1.014 208 S CB -0.465 62.773 63.200 0.064 0.000 0.836 208 S HN 0.841 nan 8.310 nan 0.000 0.466 209 D N 0.841 121.295 120.400 0.091 0.000 2.349 209 D HA 0.031 4.671 4.640 0.001 0.000 0.224 209 D C 1.224 177.567 176.300 0.072 0.000 1.029 209 D CA 0.377 54.413 54.000 0.061 0.000 0.879 209 D CB -0.466 40.352 40.800 0.031 0.000 0.906 209 D HN 0.659 nan 8.370 nan 0.000 0.528 210 E N -0.610 119.648 120.200 0.098 0.000 2.481 210 E HA 0.103 4.453 4.350 0.001 0.000 0.198 210 E C -0.167 176.481 176.600 0.079 0.000 1.027 210 E CA -0.486 55.976 56.400 0.103 0.000 0.900 210 E CB 0.496 30.283 29.700 0.145 0.000 0.993 210 E HN 0.091 nan 8.360 nan 0.000 0.482 211 L N 2.459 123.689 121.223 0.012 0.000 2.433 211 L HA 0.066 4.407 4.340 0.001 0.000 0.275 211 L C 0.200 177.159 176.870 0.149 0.000 1.128 211 L CA -0.073 54.739 54.840 -0.046 0.000 0.875 211 L CB 0.357 42.318 42.059 -0.164 0.000 1.171 211 L HN -0.120 nan 8.230 nan 0.000 0.463 212 V N 3.095 123.198 119.914 0.314 0.000 2.966 212 V HA 0.534 4.654 4.120 0.001 0.000 0.317 212 V C 0.955 177.219 176.094 0.283 0.000 1.070 212 V CA -0.950 61.498 62.300 0.247 0.000 1.008 212 V CB 1.661 33.603 31.823 0.198 0.000 1.070 212 V HN 0.780 nan 8.190 nan 0.000 0.457 213 M N 0.125 119.838 119.600 0.189 0.000 2.872 213 M HA -0.201 4.279 4.480 0.001 0.000 0.183 213 M C 0.784 177.239 176.300 0.260 0.000 0.631 213 M CA 0.878 56.297 55.300 0.198 0.000 0.672 213 M CB -2.127 30.590 32.600 0.195 0.000 2.432 213 M HN 0.861 nan 8.290 nan 0.000 0.376 214 M N 0.046 119.782 119.600 0.226 0.000 2.108 214 M HA -0.154 4.327 4.480 0.001 0.000 0.261 214 M C 1.658 178.054 176.300 0.160 0.000 1.066 214 M CA 2.058 57.483 55.300 0.208 0.000 1.107 214 M CB -0.784 31.909 32.600 0.156 0.000 1.356 214 M HN 0.263 nan 8.290 nan 0.000 0.406 215 D N -0.725 119.754 120.400 0.132 0.000 2.116 215 D HA -0.227 4.414 4.640 0.001 0.000 0.193 215 D C 1.896 178.259 176.300 0.106 0.000 0.998 215 D CA 1.414 55.474 54.000 0.100 0.000 0.836 215 D CB -0.509 40.339 40.800 0.081 0.000 0.951 215 D HN 0.470 nan 8.370 nan 0.000 0.449 216 Y N 1.282 121.596 120.300 0.023 0.000 2.145 216 Y HA -0.156 4.395 4.550 0.001 0.000 0.286 216 Y C 2.262 178.168 175.900 0.011 0.000 1.145 216 Y CA 1.328 59.427 58.100 -0.002 0.000 1.148 216 Y CB -0.455 37.989 38.460 -0.026 0.000 0.981 216 Y HN -0.079 nan 8.280 nan 0.000 0.507 217 L N 0.173 121.399 121.223 0.006 0.000 2.027 217 L HA -0.221 4.119 4.340 0.001 0.000 0.206 217 L C 2.507 179.359 176.870 -0.031 0.000 1.074 217 L CA 1.777 56.593 54.840 -0.040 0.000 0.745 217 L CB -0.579 41.641 42.059 0.268 0.000 0.898 217 L HN 0.108 nan 8.230 nan 0.000 0.433 218 K N 0.017 120.455 120.400 0.062 0.000 2.103 218 K HA -0.148 4.172 4.320 0.001 0.000 0.207 218 K C 2.108 178.711 176.600 0.005 0.000 1.048 218 K CA 1.317 57.649 56.287 0.075 0.000 0.930 218 K CB -0.500 32.049 32.500 0.080 0.000 0.716 218 K HN 0.428 nan 8.250 nan 0.000 0.444 219 G N 1.370 110.129 108.800 -0.068 0.000 2.418 219 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 219 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 219 G C 1.462 176.275 174.900 -0.146 0.000 1.158 219 G CA 0.483 45.527 45.100 -0.094 0.000 0.771 219 G HN 0.106 nan 8.290 nan 0.000 0.545 220 L N 0.072 121.089 121.223 -0.343 0.000 2.083 220 L HA -0.089 4.252 4.340 0.001 0.000 0.209 220 L C 2.780 179.534 176.870 -0.193 0.000 1.083 220 L CA 1.618 56.190 54.840 -0.447 0.000 0.752 220 L CB -0.352 41.055 42.059 -1.086 0.000 0.899 220 L HN 0.392 nan 8.230 nan 0.000 0.433 221 E N 0.139 120.323 120.200 -0.027 0.000 2.072 221 E HA -0.217 4.134 4.350 0.001 0.000 0.191 221 E C 2.172 178.883 176.600 0.185 0.000 0.985 221 E CA 1.502 58.080 56.400 0.297 0.000 0.801 221 E CB 0.104 30.011 29.700 0.345 0.000 0.750 221 E HN 0.479 nan 8.360 nan 0.000 0.452 222 S N -0.340 115.417 115.700 0.095 0.000 2.522 222 S HA 0.012 4.482 4.470 0.001 0.000 0.227 222 S C 1.548 176.166 174.600 0.030 0.000 0.986 222 S CA 0.372 58.609 58.200 0.062 0.000 0.929 222 S CB 0.062 63.284 63.200 0.036 0.000 0.769 222 S HN 0.150 nan 8.310 nan 0.000 0.529 223 K N -0.605 119.809 120.400 0.022 0.000 2.361 223 K HA 0.223 4.543 4.320 0.001 0.000 0.194 223 K C 0.975 177.414 176.600 -0.268 0.000 1.032 223 K CA 0.487 56.704 56.287 -0.117 0.000 1.048 223 K CB 0.127 32.529 32.500 -0.164 0.000 0.842 223 K HN 0.516 nan 8.250 nan 0.000 0.526 224 H N -1.269 117.825 119.070 0.041 0.000 2.348 224 H HA 0.052 4.609 4.556 0.001 0.000 0.233 224 H C 0.725 176.111 175.328 0.096 0.000 0.889 224 H CA 0.550 56.643 56.048 0.075 0.000 1.034 224 H CB 1.044 30.865 29.762 0.099 0.000 1.393 224 H HN -0.200 nan 8.280 nan 0.000 0.422 225 K N -0.494 120.047 120.400 0.234 0.000 3.443 225 K HA -0.272 4.048 4.320 0.001 0.000 0.323 225 K C 1.245 177.958 176.600 0.187 0.000 0.757 225 K CA 1.302 57.690 56.287 0.168 0.000 1.417 225 K CB -2.038 30.525 32.500 0.106 0.000 1.338 225 K HN 0.453 nan 8.250 nan 0.000 0.459 226 N N 0.079 118.928 118.700 0.248 0.000 2.585 226 N HA 0.050 4.791 4.740 0.001 0.000 0.188 226 N C -0.014 175.666 175.510 0.283 0.000 1.102 226 N CA 1.103 54.297 53.050 0.239 0.000 0.920 226 N CB -0.081 38.576 38.487 0.283 0.000 0.963 226 N HN 0.599 nan 8.380 nan 0.000 0.447 227 F N 0.255 120.269 119.950 0.107 0.000 2.617 227 F HA 0.351 4.878 4.527 0.000 0.000 0.325 227 F C -0.762 175.082 175.800 0.074 0.000 1.179 227 F CA -1.092 56.952 58.000 0.074 0.000 0.965 227 F CB 0.988 40.004 39.000 0.027 0.000 1.232 227 F HN -0.306 nan 8.300 nan 0.000 0.461 228 K N 6.177 126.393 120.400 -0.308 0.000 2.164 228 K HA 0.684 5.005 4.320 0.001 0.000 0.258 228 K C -2.108 174.273 176.600 -0.364 0.000 0.951 228 K CA -0.938 55.240 56.287 -0.181 0.000 0.844 228 K CB 1.789 34.241 32.500 -0.081 0.000 1.099 228 K HN 0.692 nan 8.250 nan 0.000 0.435 229 L N 6.007 127.188 121.223 -0.069 0.000 2.325 229 L HA 0.529 4.869 4.340 0.001 0.000 0.281 229 L C -1.516 175.395 176.870 0.068 0.000 1.004 229 L CA -0.322 54.531 54.840 0.023 0.000 0.823 229 L CB 1.141 43.350 42.059 0.250 0.000 1.236 229 L HN 0.642 nan 8.230 nan 0.000 0.415 230 I N 3.770 124.383 120.570 0.073 0.000 2.569 230 I HA 0.584 4.754 4.170 0.001 0.000 0.296 230 I C -0.186 176.007 176.117 0.125 0.000 1.028 230 I CA -0.529 60.824 61.300 0.089 0.000 1.082 230 I CB 2.416 40.462 38.000 0.075 0.000 1.264 230 I HN 0.701 nan 8.210 nan 0.000 0.429 231 T N 1.674 116.286 114.554 0.098 0.000 2.908 231 T HA 0.836 5.186 4.350 0.001 0.000 0.290 231 T C -0.592 174.148 174.700 0.067 0.000 1.034 231 T CA -0.906 61.236 62.100 0.071 0.000 1.010 231 T CB 2.086 70.960 68.868 0.010 0.000 1.068 231 T HN 0.686 nan 8.240 nan 0.000 0.481 232 A N 2.823 125.680 122.820 0.063 0.000 2.483 232 A HA 0.646 4.966 4.320 0.001 0.000 0.308 232 A C -0.170 177.445 177.584 0.050 0.000 1.291 232 A CA -0.879 51.212 52.037 0.090 0.000 0.774 232 A CB -0.161 18.942 19.000 0.172 0.000 1.134 232 A HN 0.882 nan 8.150 nan 0.000 0.471 233 I N 3.132 123.709 120.570 0.011 0.000 2.256 233 I HA 0.061 4.232 4.170 0.001 0.000 0.294 233 I C 1.673 177.764 176.117 -0.043 0.000 1.127 233 I CA -0.092 61.190 61.300 -0.030 0.000 1.247 233 I CB 0.860 38.840 38.000 -0.034 0.000 1.460 233 I HN 0.737 nan 8.210 nan 0.000 0.511 234 S N 5.063 120.756 115.700 -0.010 0.000 2.400 234 S HA -0.166 4.305 4.470 0.001 0.000 0.232 234 S C 1.666 176.200 174.600 -0.110 0.000 1.025 234 S CA 0.889 59.095 58.200 0.009 0.000 0.993 234 S CB -0.174 63.162 63.200 0.227 0.000 0.808 234 S HN 0.668 nan 8.310 nan 0.000 0.478 235 R N 0.554 120.912 120.500 -0.237 0.000 2.427 235 R HA 0.342 4.683 4.340 0.001 0.000 0.262 235 R C 0.863 177.048 176.300 -0.193 0.000 0.943 235 R CA 0.217 56.140 56.100 -0.295 0.000 1.081 235 R CB 0.177 30.112 30.300 -0.607 0.000 1.166 235 R HN 0.559 nan 8.270 nan 0.000 0.534 236 E N 0.015 120.139 120.200 -0.126 0.000 2.639 236 E HA 0.104 4.455 4.350 0.001 0.000 0.225 236 E C -0.570 176.006 176.600 -0.039 0.000 0.921 236 E CA 0.137 56.515 56.400 -0.037 0.000 1.184 236 E CB 1.105 30.811 29.700 0.010 0.000 1.160 236 E HN 0.194 nan 8.360 nan 0.000 0.547 237 E N 1.038 121.200 120.200 -0.063 0.000 2.314 237 E HA 0.359 4.709 4.350 0.001 0.000 0.272 237 E C -1.059 175.478 176.600 -0.105 0.000 0.884 237 E CA -0.543 55.817 56.400 -0.066 0.000 0.753 237 E CB 2.350 32.022 29.700 -0.046 0.000 1.213 237 E HN -0.145 nan 8.360 nan 0.000 0.432 238 K N 2.292 122.622 120.400 -0.116 0.000 2.221 238 K HA 0.287 4.607 4.320 0.001 0.000 0.258 238 K C -0.182 176.304 176.600 -0.190 0.000 0.944 238 K CA -0.841 55.348 56.287 -0.164 0.000 0.823 238 K CB 1.361 33.780 32.500 -0.134 0.000 1.113 238 K HN 0.559 nan 8.250 nan 0.000 0.431 239 N N 0.209 118.739 118.700 -0.283 0.000 2.444 239 N HA -0.039 4.701 4.740 0.001 0.000 0.255 239 N C 0.397 175.745 175.510 -0.270 0.000 1.255 239 N CA -0.169 52.711 53.050 -0.283 0.000 0.933 239 N CB 1.104 39.315 38.487 -0.461 0.000 1.143 239 N HN 0.568 nan 8.380 nan 0.000 0.453 240 S N -0.100 115.344 115.700 -0.425 0.000 2.562 240 S HA 0.020 4.491 4.470 0.001 0.000 0.221 240 S C 1.075 175.396 174.600 -0.466 0.000 0.975 240 S CA -0.038 57.873 58.200 -0.482 0.000 0.918 240 S CB -0.444 62.400 63.200 -0.593 0.000 0.772 240 S HN 0.564 nan 8.310 nan 0.000 0.531 241 F N 3.022 122.941 119.950 -0.052 0.000 2.188 241 F HA 0.192 4.719 4.527 0.001 0.000 0.289 241 F C 2.005 177.787 175.800 -0.029 0.000 1.082 241 F CA 0.822 58.812 58.000 -0.017 0.000 1.282 241 F CB -0.247 38.774 39.000 0.035 0.000 1.060 241 F HN 0.343 nan 8.300 nan 0.000 0.493 242 D N -1.948 118.527 120.400 0.124 0.000 2.500 242 D HA 0.210 4.850 4.640 0.001 0.000 0.217 242 D C 1.605 177.889 176.300 -0.028 0.000 1.159 242 D CA 0.566 54.594 54.000 0.047 0.000 0.828 242 D CB 0.092 40.932 40.800 0.067 0.000 1.039 242 D HN 0.311 nan 8.370 nan 0.000 0.512 243 G N -0.121 108.632 108.800 -0.078 0.000 2.155 243 G HA2 -0.178 3.783 3.960 0.001 0.000 0.257 243 G HA3 -0.178 3.783 3.960 0.001 0.000 0.257 243 G C 0.715 175.539 174.900 -0.126 0.000 0.983 243 G CA 0.300 45.338 45.100 -0.104 0.000 0.676 243 G HN 0.798 nan 8.290 nan 0.000 0.528 244 G N -0.835 107.869 108.800 -0.161 0.000 2.535 244 G HA2 0.561 4.521 3.960 0.001 0.000 0.282 244 G HA3 0.561 4.521 3.960 0.001 0.000 0.282 244 G C 0.428 175.153 174.900 -0.292 0.000 1.350 244 G CA -0.664 44.323 45.100 -0.188 0.000 1.039 244 G HN 0.546 nan 8.290 nan 0.000 0.509 245 R N -1.008 119.289 120.500 -0.339 0.000 2.698 245 R HA 0.076 4.417 4.340 0.001 0.000 0.266 245 R C 0.077 176.054 176.300 -0.538 0.000 1.026 245 R CA -0.195 55.657 56.100 -0.413 0.000 1.102 245 R CB 0.351 30.369 30.300 -0.469 0.000 0.978 245 R HN 0.384 nan 8.270 nan 0.000 0.436 246 M N 3.754 123.171 119.600 -0.306 0.000 2.193 246 M HA 0.141 4.621 4.480 0.001 0.000 0.342 246 M C -1.556 174.836 176.300 0.153 0.000 1.413 246 M CA 0.287 55.510 55.300 -0.129 0.000 1.191 246 M CB 0.060 32.631 32.600 -0.048 0.000 1.633 246 M HN 0.304 nan 8.290 nan 0.000 0.458 247 Y N 3.938 124.502 120.300 0.440 0.000 2.568 247 Y HA 0.354 4.904 4.550 0.001 0.000 0.327 247 Y C 1.375 177.400 175.900 0.208 0.000 1.163 247 Y CA -1.354 56.907 58.100 0.268 0.000 1.219 247 Y CB 0.541 39.107 38.460 0.176 0.000 1.308 247 Y HN 0.730 nan 8.280 nan 0.000 0.503 248 I N -1.462 119.284 120.570 0.292 0.000 2.454 248 I HA -0.198 3.972 4.170 0.001 0.000 0.254 248 I C 1.693 177.887 176.117 0.129 0.000 1.156 248 I CA 1.893 63.309 61.300 0.192 0.000 1.433 248 I CB -0.515 37.583 38.000 0.162 0.000 1.082 248 I HN 0.474 nan 8.210 nan 0.000 0.432 249 S N 1.162 116.896 115.700 0.057 0.000 2.382 249 S HA -0.235 4.236 4.470 0.001 0.000 0.228 249 S C 1.746 176.273 174.600 -0.121 0.000 1.027 249 S CA 1.531 59.679 58.200 -0.086 0.000 0.991 249 S CB -1.110 61.975 63.200 -0.192 0.000 0.823 249 S HN 0.677 nan 8.310 nan 0.000 0.469 250 H N 1.072 120.222 119.070 0.133 0.000 2.462 250 H HA 0.241 4.797 4.556 0.001 0.000 0.292 250 H C 2.417 177.875 175.328 0.217 0.000 1.049 250 H CA 1.029 57.180 56.048 0.172 0.000 1.334 250 H CB 0.030 29.946 29.762 0.256 0.000 1.404 250 H HN 0.162 nan 8.280 nan 0.000 0.544 251 R N 0.430 121.089 120.500 0.265 0.000 2.075 251 R HA -0.057 4.283 4.340 0.001 0.000 0.232 251 R C 2.299 178.688 176.300 0.149 0.000 1.126 251 R CA 0.618 56.838 56.100 0.200 0.000 0.963 251 R CB -0.809 29.590 30.300 0.166 0.000 0.858 251 R HN 0.250 nan 8.270 nan 0.000 0.435 252 V N 1.293 121.270 119.914 0.104 0.000 2.287 252 V HA -0.263 3.857 4.120 0.001 0.000 0.248 252 V C 2.651 178.773 176.094 0.047 0.000 1.053 252 V CA 2.040 64.378 62.300 0.064 0.000 1.027 252 V CB -0.540 31.290 31.823 0.012 0.000 0.646 252 V HN 0.306 nan 8.190 nan 0.000 0.447 253 R N -0.165 120.341 120.500 0.010 0.000 2.096 253 R HA -0.191 4.149 4.340 0.001 0.000 0.235 253 R C 2.215 178.576 176.300 0.101 0.000 1.127 253 R CA 1.819 57.884 56.100 -0.058 0.000 0.968 253 R CB -0.154 29.929 30.300 -0.362 0.000 0.861 253 R HN 0.630 nan 8.270 nan 0.000 0.440 254 E N -0.372 119.964 120.200 0.227 0.000 2.208 254 E HA -0.107 4.243 4.350 0.001 0.000 0.193 254 E C 0.628 177.311 176.600 0.140 0.000 0.988 254 E CA 0.473 57.018 56.400 0.241 0.000 0.828 254 E CB 0.288 30.127 29.700 0.231 0.000 0.763 254 E HN 0.264 nan 8.360 nan 0.000 0.478 255 Q N -0.200 119.668 119.800 0.113 0.000 2.399 255 Q HA 0.238 4.579 4.340 0.001 0.000 0.307 255 Q C 0.919 176.970 176.000 0.084 0.000 0.933 255 Q CA -0.122 55.734 55.803 0.090 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 0.664 123.530 122.820 0.076 0.000 1.917 256 A HA -0.225 4.095 4.320 0.001 0.000 0.219 256 A C 1.900 179.524 177.584 0.067 0.000 1.182 256 A CA 1.430 53.504 52.037 0.062 0.000 0.633 256 A CB 0.065 19.095 19.000 0.051 0.000 0.819 256 A HN 0.248 nan 8.150 nan 0.000 0.448 257 E N -0.502 119.734 120.200 0.061 0.000 2.076 257 E HA 0.006 4.356 4.350 0.001 0.000 0.190 257 E C 2.389 179.022 176.600 0.055 0.000 0.979 257 E CA 1.092 57.523 56.400 0.052 0.000 0.807 257 E CB -0.658 29.067 29.700 0.040 0.000 0.761 257 E HN 0.562 nan 8.360 nan 0.000 0.454 258 A N 1.095 123.950 122.820 0.058 0.000 1.933 258 A HA -0.138 4.182 4.320 0.001 0.000 0.218 258 A C 2.584 180.221 177.584 0.088 0.000 1.175 258 A CA 1.355 53.423 52.037 0.052 0.000 0.628 258 A CB -0.632 18.394 19.000 0.043 0.000 0.814 258 A HN 0.126 nan 8.150 nan 0.000 0.444 259 V N -0.072 119.928 119.914 0.144 0.000 2.295 259 V HA -0.264 3.856 4.120 0.001 0.000 0.246 259 V C 2.482 178.713 176.094 0.227 0.000 1.049 259 V CA 2.374 64.830 62.300 0.261 0.000 1.024 259 V CB -0.596 31.354 31.823 0.212 0.000 0.648 259 V HN 0.548 nan 8.190 nan 0.000 0.447 260 K N -0.223 120.257 120.400 0.134 0.000 2.057 260 K HA -0.182 4.138 4.320 0.001 0.000 0.207 260 K C 2.271 178.916 176.600 0.075 0.000 1.049 260 K CA 1.353 57.702 56.287 0.103 0.000 0.931 260 K CB -0.199 32.341 32.500 0.067 0.000 0.714 260 K HN 0.375 nan 8.250 nan 0.000 0.440 261 K N 0.610 121.040 120.400 0.050 0.000 2.113 261 K HA -0.145 4.175 4.320 0.001 0.000 0.208 261 K C 2.025 178.624 176.600 -0.002 0.000 1.047 261 K CA 1.352 57.648 56.287 0.016 0.000 0.928 261 K CB -0.117 32.384 32.500 0.002 0.000 0.716 261 K HN 0.173 nan 8.250 nan 0.000 0.446 262 I N 0.752 121.316 120.570 -0.010 0.000 2.406 262 I HA -0.228 3.943 4.170 0.001 0.000 0.249 262 I C 2.096 178.201 176.117 -0.020 0.000 1.122 262 I CA 0.849 62.085 61.300 -0.106 0.000 1.431 262 I CB -0.131 37.627 38.000 -0.404 0.000 1.087 262 I HN 0.119 nan 8.210 nan 0.000 0.424 263 L N 0.700 121.989 121.223 0.110 0.000 2.141 263 L HA -0.162 4.178 4.340 0.001 0.000 0.209 263 L C 1.682 178.601 176.870 0.083 0.000 1.094 263 L CA 1.174 56.109 54.840 0.157 0.000 0.763 263 L CB -0.403 41.782 42.059 0.210 0.000 0.908 263 L HN 0.359 nan 8.230 nan 0.000 0.437 264 N N -0.825 117.906 118.700 0.052 0.000 2.250 264 N HA 0.048 4.789 4.740 0.001 0.000 0.190 264 N C 1.393 176.904 175.510 0.002 0.000 1.116 264 N CA 0.753 53.820 53.050 0.029 0.000 0.881 264 N CB 0.584 39.087 38.487 0.026 0.000 1.006 264 N HN 0.169 nan 8.380 nan 0.000 0.491 265 G N -0.523 108.270 108.800 -0.012 0.000 3.502 265 G HA2 0.380 4.341 3.960 0.001 0.000 0.267 265 G HA3 0.380 4.341 3.960 0.001 0.000 0.267 265 G C 0.857 175.718 174.900 -0.065 0.000 1.090 265 G CA -0.014 45.059 45.100 -0.045 0.000 0.795 265 G HN 0.274 nan 8.290 nan 0.000 0.535 266 G N -0.423 108.361 108.800 -0.027 0.000 2.225 266 G HA2 -0.014 3.946 3.960 0.001 0.000 0.267 266 G HA3 -0.014 3.946 3.960 0.001 0.000 0.267 266 G C 0.811 175.755 174.900 0.072 0.000 1.024 266 G CA 0.380 45.478 45.100 -0.004 0.000 0.784 266 G HN 0.983 nan 8.290 nan 0.000 0.507 267 G N -1.097 107.728 108.800 0.043 0.000 2.588 267 G HA2 0.640 4.601 3.960 0.001 0.000 0.278 267 G HA3 0.640 4.601 3.960 0.001 0.000 0.278 267 G C 0.153 175.059 174.900 0.010 0.000 1.307 267 G CA -0.695 44.461 45.100 0.093 0.000 1.016 267 G HN 0.550 nan 8.290 nan 0.000 0.503 268 R N -1.420 119.015 120.500 -0.108 0.000 2.807 268 R HA 0.453 4.793 4.340 0.001 0.000 0.276 268 R C -1.683 174.377 176.300 -0.399 0.000 0.979 268 R CA -0.586 55.415 56.100 -0.165 0.000 0.928 268 R CB 2.093 32.340 30.300 -0.087 0.000 1.191 268 R HN 0.345 nan 8.270 nan 0.000 0.471 269 F N 1.705 121.636 119.950 -0.032 0.000 2.449 269 F HA 0.392 4.919 4.527 0.001 0.000 0.342 269 F C -0.619 175.161 175.800 -0.034 0.000 1.127 269 F CA -0.618 57.385 58.000 0.005 0.000 0.975 269 F CB 1.123 40.140 39.000 0.028 0.000 1.146 269 F HN 0.326 nan 8.300 nan 0.000 0.444 270 Y N 4.145 124.656 120.300 0.351 0.000 2.328 270 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 270 Y C -0.177 176.070 175.900 0.579 0.000 0.966 270 Y CA -0.789 57.573 58.100 0.436 0.000 1.136 270 Y CB 1.355 40.113 38.460 0.497 0.000 1.170 270 Y HN 0.345 nan 8.280 nan 0.000 0.470 271 I N 3.836 124.869 120.570 0.771 0.000 2.418 271 I HA 0.466 4.637 4.170 0.001 0.000 0.287 271 I C -0.899 175.588 176.117 0.616 0.000 1.008 271 I CA -0.563 61.095 61.300 0.597 0.000 1.104 271 I CB 1.444 39.657 38.000 0.354 0.000 1.264 271 I HN 0.591 nan 8.210 nan 0.000 0.438 272 C N 4.975 124.584 119.300 0.516 0.000 2.880 272 C HA 0.966 5.426 4.460 0.001 0.000 0.320 272 C C 0.179 175.208 174.990 0.066 0.000 1.176 272 C CA 0.576 59.712 59.018 0.197 0.000 1.390 272 C CB 0.760 28.468 27.740 -0.054 0.000 1.846 272 C HN 1.127 nan 8.230 nan 0.000 0.478 273 G N 2.803 111.494 108.800 -0.180 0.000 2.298 273 G HA2 0.464 4.424 3.960 0.001 0.000 0.309 273 G HA3 0.464 4.424 3.960 0.001 0.000 0.309 273 G C -0.444 174.088 174.900 -0.614 0.000 1.279 273 G CA 0.061 44.947 45.100 -0.357 0.000 1.042 273 G HN 1.698 nan 8.290 nan 0.000 0.480 274 G N -0.347 108.200 108.800 -0.421 0.000 2.788 274 G HA2 0.902 4.862 3.960 0.001 0.000 0.293 274 G HA3 0.902 4.862 3.960 0.001 0.000 0.293 274 G C -2.658 172.139 174.900 -0.172 0.000 1.305 274 G CA -0.662 44.242 45.100 -0.326 0.000 1.005 274 G HN 0.687 nan 8.290 nan 0.000 0.496 275 P HA 0.272 nan 4.420 nan 0.000 0.282 275 P C -0.478 176.762 177.300 -0.099 0.000 1.287 275 P CA -0.717 62.322 63.100 -0.101 0.000 0.792 275 P CB 0.916 32.584 31.700 -0.053 0.000 1.163 276 K N -0.144 120.224 120.400 -0.053 0.000 2.511 276 K HA 0.176 4.496 4.320 0.001 0.000 0.280 276 K C 0.985 177.571 176.600 -0.023 0.000 1.008 276 K CA 1.254 57.526 56.287 -0.024 0.000 1.050 276 K CB -1.005 31.503 32.500 0.012 0.000 0.889 276 K HN 0.808 nan 8.250 nan 0.000 0.484 277 G N 4.146 112.940 108.800 -0.010 0.000 2.147 277 G HA2 -0.283 3.677 3.960 0.001 0.000 0.244 277 G HA3 -0.283 3.677 3.960 0.001 0.000 0.244 277 G C 0.364 175.252 174.900 -0.019 0.000 1.005 277 G CA 0.677 45.776 45.100 -0.001 0.000 0.713 277 G HN 0.762 nan 8.290 nan 0.000 0.515 278 M N -0.226 119.353 119.600 -0.035 0.000 2.619 278 M HA 0.236 4.717 4.480 0.001 0.000 0.251 278 M C 1.942 178.235 176.300 -0.011 0.000 1.106 278 M CA 2.035 57.303 55.300 -0.054 0.000 1.086 278 M CB -0.131 32.410 32.600 -0.098 0.000 1.465 278 M HN 0.260 nan 8.290 nan 0.000 0.506 279 E N 1.471 121.694 120.200 0.038 0.000 2.208 279 E HA -0.210 4.141 4.350 0.001 0.000 0.193 279 E C 1.731 178.403 176.600 0.119 0.000 0.988 279 E CA 1.197 57.651 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 1.063 121.519 120.400 0.092 0.000 2.001 280 K HA -0.156 4.165 4.320 0.001 0.000 0.214 280 K C 2.273 178.892 176.600 0.033 0.000 1.050 280 K CA 2.004 58.316 56.287 0.043 0.000 0.934 280 K CB -0.666 31.707 32.500 -0.212 0.000 0.718 280 K HN 0.245 nan 8.250 nan 0.000 0.443 281 G N 0.420 109.205 108.800 -0.025 0.000 2.440 281 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 281 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 281 G C 1.526 176.405 174.900 -0.034 0.000 1.154 281 G CA 1.026 46.102 45.100 -0.041 0.000 0.767 281 G HN 0.236 nan 8.290 nan 0.000 0.552 282 V N 1.177 121.086 119.914 -0.008 0.000 2.295 282 V HA -0.140 3.980 4.120 0.001 0.000 0.246 282 V C 2.792 178.871 176.094 -0.025 0.000 1.049 282 V CA 1.520 63.809 62.300 -0.018 0.000 1.024 282 V CB -0.396 31.437 31.823 0.016 0.000 0.648 282 V HN 0.387 nan 8.190 nan 0.000 0.447 283 I N 0.892 121.494 120.570 0.052 0.000 2.179 283 I HA -0.255 3.915 4.170 0.001 0.000 0.242 283 I C 2.605 178.757 176.117 0.059 0.000 1.088 283 I CA 2.077 63.423 61.300 0.077 0.000 1.357 283 I CB -0.555 37.557 38.000 0.187 0.000 1.051 283 I HN 0.545 nan 8.210 nan 0.000 0.409 284 E N 0.775 121.043 120.200 0.113 0.000 2.478 284 E HA -0.222 4.128 4.350 0.001 0.000 0.198 284 E C 1.658 178.190 176.600 -0.112 0.000 1.046 284 E CA 0.730 57.135 56.400 0.008 0.000 0.870 284 E CB -0.078 29.663 29.700 0.068 0.000 0.818 284 E HN 0.441 nan 8.360 nan 0.000 0.527 285 E N 1.284 121.419 120.200 -0.109 0.000 2.122 285 E HA 0.031 4.381 4.350 0.001 0.000 0.190 285 E C 1.872 178.379 176.600 -0.155 0.000 0.977 285 E CA 0.565 56.878 56.400 -0.145 0.000 0.820 285 E CB 0.004 29.618 29.700 -0.143 0.000 0.770 285 E HN 0.333 nan 8.360 nan 0.000 0.462 286 I N 0.662 121.137 120.570 -0.158 0.000 2.394 286 I HA -0.248 3.922 4.170 0.001 0.000 0.251 286 I C 2.531 178.534 176.117 -0.190 0.000 1.136 286 I CA 1.115 62.321 61.300 -0.156 0.000 1.425 286 I CB -0.257 37.594 38.000 -0.248 0.000 1.079 286 I HN 0.262 nan 8.210 nan 0.000 0.425 287 Q N 1.484 121.024 119.800 -0.432 0.000 2.079 287 Q HA -0.197 4.143 4.340 0.001 0.000 0.200 287 Q C 2.170 177.888 176.000 -0.469 0.000 0.974 287 Q CA 1.343 56.583 55.803 -0.937 0.000 0.840 287 Q CB 0.147 28.176 28.738 -1.181 0.000 0.898 287 Q HN 0.406 nan 8.270 nan 0.000 0.430 288 K N 0.227 120.451 120.400 -0.293 0.000 2.063 288 K HA -0.161 4.159 4.320 0.001 0.000 0.208 288 K C 2.049 178.565 176.600 -0.140 0.000 1.048 288 K CA 1.475 57.648 56.287 -0.191 0.000 0.928 288 K CB -0.156 32.249 32.500 -0.158 0.000 0.713 288 K HN 0.325 nan 8.250 nan 0.000 0.442 289 I N 1.078 121.577 120.570 -0.119 0.000 2.315 289 I HA -0.255 3.916 4.170 0.001 0.000 0.248 289 I C 2.608 178.709 176.117 -0.026 0.000 1.117 289 I CA 1.266 62.535 61.300 -0.053 0.000 1.404 289 I CB -0.356 37.633 38.000 -0.019 0.000 1.071 289 I HN 0.214 nan 8.210 nan 0.000 0.419 290 S N 0.376 116.057 115.700 -0.032 0.000 2.406 290 S HA -0.009 4.461 4.470 0.001 0.000 0.228 290 S C 1.888 176.477 174.600 -0.018 0.000 1.020 290 S CA 0.912 59.128 58.200 0.026 0.000 0.965 290 S CB -0.065 63.221 63.200 0.143 0.000 0.798 290 S HN 0.609 nan 8.310 nan 0.000 0.488 291 G N 1.650 110.399 108.800 -0.084 0.000 2.199 291 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 291 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 291 G C 0.029 174.880 174.900 -0.081 0.000 0.982 291 G CA 0.126 45.181 45.100 -0.075 0.000 0.632 291 G HN 0.758 nan 8.290 nan 0.000 0.529 292 N N 1.282 119.928 118.700 -0.090 0.000 2.454 292 N HA 0.219 4.959 4.740 0.001 0.000 0.260 292 N C 1.320 176.763 175.510 -0.112 0.000 1.218 292 N CA 1.415 54.429 53.050 -0.061 0.000 0.904 292 N CB 0.707 39.227 38.487 0.055 0.000 1.065 292 N HN 0.522 nan 8.380 nan 0.000 0.462 293 T N 0.055 114.575 114.554 -0.057 0.000 3.174 293 T HA 0.290 4.640 4.350 0.001 0.000 0.269 293 T C 1.020 175.706 174.700 -0.023 0.000 1.017 293 T CA -0.474 61.594 62.100 -0.054 0.000 0.899 293 T CB -0.059 68.786 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 4.355 3.960 0.001 0.000 0.258 294 G HA3 0.395 4.355 3.960 0.001 0.000 0.258 294 G C 0.399 175.323 174.900 0.039 0.000 1.241 294 G CA -0.061 45.057 45.100 0.031 0.000 0.923 294 G HN 0.585 nan 8.290 nan 0.000 0.548 295 T N -2.554 112.036 114.554 0.060 0.000 2.856 295 T HA -0.005 4.346 4.350 0.001 0.000 0.306 295 T C 1.206 175.982 174.700 0.127 0.000 1.062 295 T CA 0.264 62.414 62.100 0.084 0.000 1.083 295 T CB 0.591 69.508 68.868 0.082 0.000 0.984 295 T HN 0.546 nan 8.240 nan 0.000 0.542 296 Y N 2.118 122.436 120.300 0.029 0.000 2.139 296 Y HA -0.261 4.289 4.550 0.001 0.000 0.282 296 Y C 2.416 178.383 175.900 0.111 0.000 1.179 296 Y CA 2.553 60.684 58.100 0.052 0.000 1.161 296 Y CB -0.410 38.060 38.460 0.017 0.000 0.970 296 Y HN 0.938 nan 8.280 nan 0.000 0.511 297 E N 0.073 120.325 120.200 0.087 0.000 2.152 297 E HA -0.158 4.192 4.350 0.001 0.000 0.192 297 E C 1.748 178.345 176.600 -0.004 0.000 0.983 297 E CA 1.771 58.161 56.400 -0.017 0.000 0.818 297 E CB -0.574 29.180 29.700 0.089 0.000 0.758 297 E HN 0.674 nan 8.360 nan 0.000 0.467 298 E N -0.509 119.725 120.200 0.056 0.000 2.106 298 E HA -0.132 4.219 4.350 0.001 0.000 0.192 298 E C 1.668 178.326 176.600 0.096 0.000 0.984 298 E CA 1.116 57.569 56.400 0.088 0.000 0.806 298 E CB -0.287 29.465 29.700 0.086 0.000 0.750 298 E HN 0.357 nan 8.360 nan 0.000 0.458 299 F N 2.050 121.948 119.950 -0.086 0.000 2.163 299 F HA -0.114 4.413 4.527 0.000 0.000 0.297 299 F C 2.313 178.036 175.800 -0.127 0.000 1.094 299 F CA 1.498 59.427 58.000 -0.118 0.000 1.290 299 F CB 0.062 38.972 39.000 -0.151 0.000 1.017 299 F HN -0.233 nan 8.300 nan 0.000 0.483 300 K N -0.826 119.480 120.400 -0.157 0.000 2.025 300 K HA -0.260 4.060 4.320 0.001 0.000 0.207 300 K C 2.369 178.880 176.600 -0.149 0.000 1.049 300 K CA 1.825 57.959 56.287 -0.254 0.000 0.933 300 K CB -0.745 31.507 32.500 -0.413 0.000 0.714 300 K HN 0.477 nan 8.250 nan 0.000 0.438 301 H N -0.977 117.986 119.070 -0.178 0.000 2.389 301 H HA -0.155 4.402 4.556 0.001 0.000 0.299 301 H C 2.073 177.303 175.328 -0.163 0.000 1.081 301 H CA 1.725 57.684 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 0.334 119.261 119.070 -0.237 0.000 2.290 302 H HA -0.120 4.436 4.556 0.001 0.000 0.298 302 H C 2.542 177.653 175.328 -0.362 0.000 1.087 302 H CA 1.872 57.737 56.048 -0.304 0.000 1.291 302 H CB -0.119 29.485 29.762 -0.263 0.000 1.369 302 H HN 0.227 nan 8.280 nan 0.000 0.492 303 L N 0.246 121.320 121.223 -0.248 0.000 2.012 303 L HA -0.191 4.150 4.340 0.001 0.000 0.210 303 L C 2.503 179.172 176.870 -0.335 0.000 1.073 303 L CA 1.803 56.474 54.840 -0.282 0.000 0.748 303 L CB -0.449 41.397 42.059 -0.356 0.000 0.891 303 L HN 0.500 nan 8.230 nan 0.000 0.431 304 E N -0.187 119.795 120.200 -0.362 0.000 2.058 304 E HA -0.210 4.141 4.350 0.001 0.000 0.194 304 E C 2.151 178.432 176.600 -0.532 0.000 0.997 304 E CA 1.164 57.294 56.400 -0.450 0.000 0.801 304 E CB -0.386 29.136 29.700 -0.296 0.000 0.746 304 E HN 0.592 nan 8.360 nan 0.000 0.450 305 G N 1.113 109.592 108.800 -0.534 0.000 2.442 305 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 305 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 305 G C 1.546 176.141 174.900 -0.509 0.000 1.141 305 G CA 0.757 45.516 45.100 -0.568 0.000 0.763 305 G HN 0.342 nan 8.290 nan 0.000 0.554 306 A N -0.717 121.853 122.820 -0.418 0.000 2.238 306 A HA 0.306 4.626 4.320 0.001 0.000 0.208 306 A C 0.920 178.457 177.584 -0.080 0.000 1.177 306 A CA 0.767 52.663 52.037 -0.236 0.000 0.804 306 A CB -0.518 18.374 19.000 -0.180 0.000 0.823 306 A HN 0.602 nan 8.150 nan 0.000 0.482 307 H N -1.764 117.178 119.070 -0.214 0.000 2.839 307 H HA -0.174 4.382 4.556 0.001 0.000 0.298 307 H C 0.864 176.126 175.328 -0.110 0.000 1.224 307 H CA 1.122 57.063 56.048 -0.177 0.000 1.144 307 H CB -1.564 28.226 29.762 0.047 0.000 1.372 307 H HN 0.707 nan 8.280 nan 0.000 0.408 308 Q N -0.430 119.284 119.800 -0.143 0.000 2.189 308 Q HA 0.276 4.617 4.340 0.001 0.000 0.223 308 Q C -0.353 175.614 176.000 -0.056 0.000 0.828 308 Q CA -0.106 55.689 55.803 -0.014 0.000 0.967 308 Q CB 1.172 29.931 28.738 0.036 0.000 1.139 308 Q HN 0.251 nan 8.270 nan 0.000 0.497 309 L N 0.097 121.062 121.223 -0.429 0.000 2.408 309 L HA 0.559 4.900 4.340 0.001 0.000 0.268 309 L C -1.826 174.545 176.870 -0.830 0.000 0.986 309 L CA -0.542 54.091 54.840 -0.345 0.000 0.820 309 L CB 1.411 43.338 42.059 -0.221 0.000 1.303 309 L HN -0.102 nan 8.230 nan 0.000 0.411 310 F N 4.820 124.686 119.950 -0.140 0.000 2.653 310 F HA 0.587 5.115 4.527 0.001 0.000 0.327 310 F C -0.619 175.321 175.800 0.233 0.000 1.195 310 F CA -0.839 57.100 58.000 -0.101 0.000 0.993 310 F CB 2.071 40.734 39.000 -0.562 0.000 1.259 310 F HN 0.262 nan 8.300 nan 0.000 0.478 311 V N 3.016 123.211 119.914 0.470 0.000 2.531 311 V HA 0.763 4.883 4.120 0.001 0.000 0.301 311 V C -1.434 174.901 176.094 0.402 0.000 1.034 311 V CA -0.240 62.334 62.300 0.456 0.000 0.865 311 V CB 1.919 33.891 31.823 0.248 0.000 0.995 311 V HN 0.759 nan 8.190 nan 0.000 0.424 312 E N 4.261 124.641 120.200 0.300 0.000 2.460 312 E HA 0.568 4.918 4.350 0.001 0.000 0.249 312 E C -0.520 176.122 176.600 0.069 0.000 0.962 312 E CA -0.194 56.260 56.400 0.089 0.000 0.787 312 E CB 1.464 31.034 29.700 -0.216 0.000 1.341 312 E HN 0.982 nan 8.360 nan 0.000 0.407 313 T N 0.879 115.480 114.554 0.078 0.000 2.932 313 T HA 0.822 5.172 4.350 0.001 0.000 0.289 313 T C -0.514 174.210 174.700 0.039 0.000 1.039 313 T CA -0.642 61.427 62.100 -0.052 0.000 1.024 313 T CB 1.062 69.904 68.868 -0.042 0.000 1.090 313 T HN 0.376 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 4.550 4.550 0.001 0.000 0.201 314 Y CA 0.000 58.085 58.100 -0.024 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