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 2fn7_1_A DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXNDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.305 176.300 0.008 0.000 1.140 17 M CA 0.000 55.304 55.300 0.007 0.000 0.988 17 M CB 0.000 32.605 32.600 0.009 0.000 1.302 18 I N 3.344 123.918 120.570 0.007 0.000 2.826 18 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 18 I C 0.703 176.827 176.117 0.011 0.000 1.213 18 I CA 1.054 62.358 61.300 0.007 0.000 1.436 18 I CB 0.035 38.039 38.000 0.006 0.000 1.348 18 I HN 0.490 nan 8.210 nan 0.000 0.570 19 E N 6.494 126.703 120.200 0.014 0.000 2.266 19 E HA 0.395 4.745 4.350 -0.000 0.000 0.268 19 E C -0.356 176.257 176.600 0.021 0.000 0.879 19 E CA -1.027 55.384 56.400 0.019 0.000 0.762 19 E CB 2.010 31.725 29.700 0.024 0.000 1.199 19 E HN 0.392 nan 8.360 nan 0.000 0.422 20 R N 1.499 122.013 120.500 0.023 0.000 2.679 20 R HA 0.136 4.476 4.340 -0.000 0.000 0.268 20 R C 0.470 176.790 176.300 0.034 0.000 1.044 20 R CA -0.254 55.861 56.100 0.026 0.000 1.105 20 R CB 0.545 30.861 30.300 0.026 0.000 0.989 20 R HN 0.121 nan 8.270 nan 0.000 0.447 21 R N 2.214 122.736 120.500 0.036 0.000 2.582 21 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 21 R C -0.063 176.271 176.300 0.055 0.000 1.078 21 R CA -0.082 56.048 56.100 0.051 0.000 1.127 21 R CB 0.430 30.763 30.300 0.054 0.000 1.038 21 R HN 0.528 nan 8.270 nan 0.000 0.500 22 K N 2.024 122.465 120.400 0.069 0.000 2.507 22 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 22 K C -1.091 175.551 176.600 0.070 0.000 0.943 22 K CA -0.448 55.877 56.287 0.062 0.000 0.794 22 K CB 1.193 33.727 32.500 0.056 0.000 1.188 22 K HN 0.479 nan 8.250 nan 0.000 0.428 23 I N 3.167 123.772 120.570 0.060 0.000 2.433 23 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 23 I C -0.379 175.761 176.117 0.039 0.000 1.001 23 I CA -0.923 60.410 61.300 0.055 0.000 1.119 23 I CB 2.014 40.048 38.000 0.057 0.000 1.289 23 I HN 0.691 nan 8.210 nan 0.000 0.438 24 A N 6.493 129.329 122.820 0.026 0.000 2.276 24 A HA 0.688 5.008 4.320 -0.000 0.000 0.316 24 A C -0.562 177.027 177.584 0.007 0.000 1.229 24 A CA -0.451 51.599 52.037 0.021 0.000 0.851 24 A CB 0.901 19.909 19.000 0.013 0.000 1.165 24 A HN 0.462 nan 8.150 nan 0.000 0.513 25 V N 5.060 124.991 119.914 0.027 0.000 2.311 25 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 25 V C -0.440 175.692 176.094 0.063 0.000 1.022 25 V CA -0.461 61.853 62.300 0.023 0.000 0.830 25 V CB 0.797 32.637 31.823 0.027 0.000 1.012 25 V HN 0.675 nan 8.190 nan 0.000 0.452 26 I N 4.472 125.067 120.570 0.041 0.000 2.294 26 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 26 I C 0.879 177.062 176.117 0.110 0.000 1.098 26 I CA -0.010 61.356 61.300 0.110 0.000 1.277 26 I CB -0.070 37.946 38.000 0.026 0.000 1.434 26 I HN 0.831 nan 8.210 nan 0.000 0.498 27 G N 4.088 112.978 108.800 0.149 0.000 3.438 27 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.684 27 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.684 27 G C -0.196 174.713 174.900 0.016 0.000 1.192 27 G CA -0.829 44.309 45.100 0.064 0.000 1.013 27 G HN 0.486 nan 8.290 nan 0.000 0.530 28 S N 1.340 117.028 115.700 -0.020 0.000 2.581 28 S HA 0.536 5.006 4.470 -0.000 0.000 0.245 28 S C 1.460 176.017 174.600 -0.073 0.000 1.115 28 S CA 0.311 58.484 58.200 -0.045 0.000 1.093 28 S CB 0.718 63.883 63.200 -0.058 0.000 0.853 28 S HN 1.322 nan 8.310 nan 0.000 0.479 29 G N 1.329 110.083 108.800 -0.076 0.000 2.735 29 G HA2 0.096 4.056 3.960 -0.000 0.000 0.192 29 G HA3 0.096 4.056 3.960 -0.000 0.000 0.192 29 G C 0.908 175.716 174.900 -0.153 0.000 1.547 29 G CA -0.000 45.031 45.100 -0.114 0.000 1.080 29 G HN 0.239 nan 8.290 nan 0.000 0.569 30 Q N -0.664 118.996 119.800 -0.233 0.000 2.002 30 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 30 Q C 2.741 178.641 176.000 -0.167 0.000 0.988 30 Q CA 1.392 56.959 55.803 -0.393 0.000 0.843 30 Q CB -0.441 27.845 28.738 -0.753 0.000 0.908 30 Q HN 0.587 nan 8.270 nan 0.000 0.420 31 I N 0.291 120.825 120.570 -0.060 0.000 2.202 31 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 31 I C 2.462 178.587 176.117 0.014 0.000 1.091 31 I CA 1.074 62.393 61.300 0.031 0.000 1.368 31 I CB -0.852 37.167 38.000 0.030 0.000 1.058 31 I HN 0.241 nan 8.210 nan 0.000 0.410 32 G N 0.801 109.593 108.800 -0.014 0.000 2.505 32 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 32 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 32 G C 1.074 175.976 174.900 0.003 0.000 1.145 32 G CA 0.859 45.956 45.100 -0.005 0.000 0.761 32 G HN 0.499 nan 8.290 nan 0.000 0.571 36 I N 2.164 122.797 120.570 0.106 0.000 2.179 36 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 36 I C 2.508 178.687 176.117 0.103 0.000 1.088 36 I CA 1.718 63.072 61.300 0.090 0.000 1.357 36 I CB -0.189 37.842 38.000 0.052 0.000 1.051 36 I HN 0.129 nan 8.210 nan 0.000 0.409 37 A N 0.245 123.124 122.820 0.098 0.000 1.892 37 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 37 A C 2.311 179.991 177.584 0.159 0.000 1.188 37 A CA 1.946 54.043 52.037 0.100 0.000 0.631 37 A CB -1.174 17.866 19.000 0.066 0.000 0.822 37 A HN 0.524 nan 8.150 nan 0.000 0.447 38 Y N 0.533 120.850 120.300 0.029 0.000 2.145 38 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 38 Y C 2.077 178.003 175.900 0.044 0.000 1.145 38 Y CA 1.496 59.619 58.100 0.038 0.000 1.148 38 Y CB -0.211 38.282 38.460 0.055 0.000 0.981 38 Y HN 0.249 nan 8.280 nan 0.000 0.507 39 I N -0.977 119.663 120.570 0.118 0.000 2.202 39 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 39 I C 2.528 178.646 176.117 0.001 0.000 1.091 39 I CA 1.026 62.323 61.300 -0.005 0.000 1.368 39 I CB -1.623 36.406 38.000 0.048 0.000 1.058 39 I HN 0.098 nan 8.210 nan 0.000 0.410 40 V N 1.333 121.272 119.914 0.042 0.000 2.392 40 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 40 V C 2.610 178.719 176.094 0.026 0.000 1.059 40 V CA 2.079 64.401 62.300 0.037 0.000 1.051 40 V CB -1.360 30.493 31.823 0.051 0.000 0.658 40 V HN 0.519 nan 8.190 nan 0.000 0.455 41 G N -0.780 108.041 108.800 0.034 0.000 2.394 41 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 41 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 41 G C 1.613 176.509 174.900 -0.006 0.000 1.165 41 G CA 0.841 45.958 45.100 0.029 0.000 0.784 41 G HN 0.473 nan 8.290 nan 0.000 0.535 42 K N 0.431 120.796 120.400 -0.058 0.000 2.044 42 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 42 K C 1.421 177.986 176.600 -0.057 0.000 1.049 42 K CA 1.737 57.962 56.287 -0.102 0.000 0.927 42 K CB -0.138 32.233 32.500 -0.216 0.000 0.713 42 K HN 0.121 nan 8.250 nan 0.000 0.443 43 D N 0.533 120.909 120.400 -0.040 0.000 2.363 43 D HA -0.083 4.557 4.640 -0.000 0.000 0.226 43 D C 0.147 176.444 176.300 -0.006 0.000 1.020 43 D CA 0.385 54.372 54.000 -0.021 0.000 0.892 43 D CB -0.411 40.382 40.800 -0.011 0.000 0.900 43 D HN 0.306 nan 8.370 nan 0.000 0.531 44 N N 0.074 118.773 118.700 -0.001 0.000 2.721 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 44 N C 0.720 176.239 175.510 0.014 0.000 1.072 44 N CA 0.089 53.144 53.050 0.008 0.000 0.710 44 N CB -1.154 37.336 38.487 0.005 0.000 0.993 44 N HN 0.212 nan 8.380 nan 0.000 0.547 45 L N -1.347 119.887 121.223 0.019 0.000 2.179 45 L HA 0.464 4.803 4.340 -0.000 0.000 0.208 45 L C 0.869 177.760 176.870 0.035 0.000 1.096 45 L CA 1.931 56.787 54.840 0.027 0.000 0.779 45 L CB -0.173 41.906 42.059 0.034 0.000 0.922 45 L HN 0.420 nan 8.230 nan 0.000 0.443 46 A N -2.258 120.584 122.820 0.037 0.000 2.515 46 A HA 0.499 4.819 4.320 -0.000 0.000 0.292 46 A C -1.381 176.226 177.584 0.039 0.000 1.065 46 A CA -0.761 51.301 52.037 0.042 0.000 0.641 46 A CB 0.017 19.051 19.000 0.056 0.000 1.306 46 A HN 0.012 nan 8.150 nan 0.000 0.441 50 V N 5.042 124.978 119.914 0.037 0.000 2.350 50 V HA 0.481 4.601 4.120 -0.000 0.000 0.285 50 V C -0.587 175.539 176.094 0.054 0.000 1.014 50 V CA -0.492 61.832 62.300 0.040 0.000 0.831 50 V CB 1.550 33.398 31.823 0.043 0.000 1.000 50 V HN 0.625 nan 8.190 nan 0.000 0.433 51 L N 6.447 127.694 121.223 0.040 0.000 2.259 51 L HA 0.518 4.858 4.340 -0.000 0.000 0.288 51 L C -0.743 176.155 176.870 0.046 0.000 1.051 51 L CA -0.055 54.808 54.840 0.038 0.000 0.824 51 L CB 0.538 42.598 42.059 0.002 0.000 1.206 51 L HN 0.545 nan 8.230 nan 0.000 0.429 52 F N 5.001 124.895 119.950 -0.093 0.000 2.415 52 F HA 0.554 5.081 4.527 -0.000 0.000 0.348 52 F C -0.197 175.520 175.800 -0.138 0.000 1.119 52 F CA -0.041 57.872 58.000 -0.145 0.000 1.069 52 F CB 0.771 39.653 39.000 -0.196 0.000 1.124 52 F HN 0.506 nan 8.300 nan 0.000 0.472 53 D N 5.083 125.040 120.400 -0.738 0.000 2.602 53 D HA 0.225 4.864 4.640 -0.000 0.000 0.236 53 D C 0.427 176.288 176.300 -0.732 0.000 1.209 53 D CA -0.368 53.325 54.000 -0.512 0.000 0.831 53 D CB 2.015 42.669 40.800 -0.243 0.000 1.478 53 D HN 0.647 nan 8.370 nan 0.000 0.438 54 I N -1.126 119.200 120.570 -0.407 0.000 3.603 54 I HA 0.390 4.560 4.170 -0.000 0.000 0.297 54 I C 0.772 176.762 176.117 -0.211 0.000 1.269 54 I CA -0.157 60.954 61.300 -0.315 0.000 1.361 54 I CB 0.239 38.161 38.000 -0.130 0.000 1.063 54 I HN 0.139 nan 8.210 nan 0.000 0.448 55 A N 2.441 125.151 122.820 -0.182 0.000 2.354 55 A HA 0.195 4.515 4.320 -0.000 0.000 0.281 55 A C 0.282 177.779 177.584 -0.144 0.000 1.174 55 A CA -0.252 51.706 52.037 -0.132 0.000 0.828 55 A CB -0.030 18.907 19.000 -0.105 0.000 1.099 55 A HN 0.545 nan 8.150 nan 0.000 0.516 56 E N 2.206 122.336 120.200 -0.117 0.000 2.465 56 E HA 0.310 4.660 4.350 -0.000 0.000 0.260 56 E C 1.417 177.959 176.600 -0.097 0.000 0.980 56 E CA 1.172 57.508 56.400 -0.107 0.000 0.927 56 E CB 0.068 29.720 29.700 -0.080 0.000 0.934 56 E HN 1.392 nan 8.360 nan 0.000 0.459 57 G N 4.911 113.652 108.800 -0.099 0.000 2.507 57 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 57 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 57 G C 0.915 175.760 174.900 -0.091 0.000 1.119 57 G CA 0.362 45.411 45.100 -0.085 0.000 0.664 57 G HN 0.535 nan 8.290 nan 0.000 0.516 58 I N 2.951 123.460 120.570 -0.101 0.000 2.099 58 I HA -0.099 4.071 4.170 -0.000 0.000 0.239 58 I C 0.901 176.956 176.117 -0.104 0.000 1.066 58 I CA 2.321 63.561 61.300 -0.100 0.000 1.324 58 I CB -2.579 35.359 38.000 -0.104 0.000 1.037 58 I HN 0.290 nan 8.210 nan 0.000 0.401 59 P HA -0.180 nan 4.420 nan 0.000 0.215 59 P C 1.602 178.846 177.300 -0.094 0.000 1.153 59 P CA 1.657 64.692 63.100 -0.108 0.000 0.853 59 P CB -0.069 31.549 31.700 -0.137 0.000 0.788 60 Q N 0.087 119.829 119.800 -0.098 0.000 2.112 60 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 60 Q C 2.608 178.561 176.000 -0.079 0.000 0.987 60 Q CA 2.318 58.072 55.803 -0.081 0.000 0.858 60 Q CB -1.557 27.136 28.738 -0.075 0.000 0.905 60 Q HN 0.343 nan 8.270 nan 0.000 0.420 61 G N 0.250 109.002 108.800 -0.080 0.000 2.403 61 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 61 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 61 G C 1.219 176.058 174.900 -0.102 0.000 1.154 61 G CA 0.405 45.456 45.100 -0.081 0.000 0.784 61 G HN 0.187 nan 8.290 nan 0.000 0.538 62 K N 0.484 120.825 120.400 -0.098 0.000 2.057 62 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 62 K C 2.937 179.474 176.600 -0.104 0.000 1.049 62 K CA 1.007 57.231 56.287 -0.106 0.000 0.931 62 K CB -0.197 32.246 32.500 -0.095 0.000 0.714 62 K HN 0.253 nan 8.250 nan 0.000 0.440 63 A N 1.300 124.068 122.820 -0.087 0.000 1.933 63 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 63 A C 2.109 179.621 177.584 -0.120 0.000 1.175 63 A CA 1.240 53.233 52.037 -0.075 0.000 0.628 63 A CB -0.541 18.427 19.000 -0.053 0.000 0.814 63 A HN 0.147 nan 8.150 nan 0.000 0.444 64 L N -0.659 120.468 121.223 -0.159 0.000 2.027 64 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 64 L C 2.469 178.996 176.870 -0.570 0.000 1.074 64 L CA 1.628 56.302 54.840 -0.277 0.000 0.745 64 L CB -0.546 41.400 42.059 -0.187 0.000 0.898 64 L HN 0.381 nan 8.230 nan 0.000 0.433 65 D N 0.568 120.734 120.400 -0.390 0.000 2.104 65 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 65 D C 2.120 178.280 176.300 -0.233 0.000 0.994 65 D CA 1.602 55.395 54.000 -0.345 0.000 0.830 65 D CB -0.035 40.665 40.800 -0.166 0.000 0.959 65 D HN 0.270 nan 8.370 nan 0.000 0.452 66 I N -0.050 120.437 120.570 -0.138 0.000 2.252 66 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 66 I C 2.401 178.532 176.117 0.024 0.000 1.102 66 I CA 1.099 62.407 61.300 0.013 0.000 1.385 66 I CB -0.392 37.641 38.000 0.055 0.000 1.064 66 I HN 0.005 nan 8.210 nan 0.000 0.414 67 T N -0.461 114.060 114.554 -0.055 0.000 2.699 67 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 67 T C 1.685 176.438 174.700 0.089 0.000 1.036 67 T CA 1.861 63.961 62.100 0.001 0.000 1.147 67 T CB -0.609 68.246 68.868 -0.022 0.000 0.862 67 T HN 0.521 nan 8.240 nan 0.000 0.446 68 H N 0.670 119.766 119.070 0.044 0.000 2.456 68 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 68 H C 2.600 177.964 175.328 0.059 0.000 1.079 68 H CA 1.118 57.191 56.048 0.042 0.000 1.322 68 H CB 0.004 29.786 29.762 0.033 0.000 1.388 68 H HN 0.423 nan 8.280 nan 0.000 0.538 69 S N 0.206 116.018 115.700 0.185 0.000 2.527 69 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 69 S C 1.976 176.647 174.600 0.118 0.000 0.985 69 S CA 0.203 58.505 58.200 0.170 0.000 0.921 69 S CB 0.023 63.377 63.200 0.258 0.000 0.772 69 S HN 0.191 nan 8.310 nan 0.000 0.529 70 M N 1.647 121.310 119.600 0.104 0.000 2.065 70 M HA -0.029 4.451 4.480 -0.000 0.000 0.259 70 M C 2.375 178.707 176.300 0.052 0.000 1.069 70 M CA 1.314 56.655 55.300 0.068 0.000 1.110 70 M CB -1.660 30.977 32.600 0.062 0.000 1.328 70 M HN 0.409 nan 8.290 nan 0.000 0.405 71 V N 0.835 120.784 119.914 0.058 0.000 2.568 71 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 71 V C 1.876 177.992 176.094 0.036 0.000 1.072 71 V CA 1.243 63.568 62.300 0.042 0.000 1.084 71 V CB -0.377 31.470 31.823 0.040 0.000 0.676 71 V HN 0.465 nan 8.190 nan 0.000 0.469 72 M N 0.352 119.981 119.600 0.047 0.000 2.766 72 M HA 0.158 4.638 4.480 -0.000 0.000 0.208 72 M C 1.096 177.409 176.300 0.021 0.000 1.152 72 M CA 0.917 56.240 55.300 0.038 0.000 1.013 72 M CB -0.312 32.321 32.600 0.055 0.000 1.813 72 M HN 0.435 nan 8.290 nan 0.000 0.478 73 G N -1.205 107.600 108.800 0.007 0.000 4.750 73 G HA2 0.097 4.057 3.960 -0.000 0.000 0.266 73 G HA3 0.097 4.057 3.960 -0.000 0.000 0.266 73 G C -0.275 174.629 174.900 0.008 0.000 1.000 73 G CA -0.285 44.819 45.100 0.007 0.000 0.776 73 G HN 0.327 nan 8.290 nan 0.000 0.357 74 S N 0.222 115.928 115.700 0.010 0.000 2.578 74 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 74 S C 1.334 175.946 174.600 0.019 0.000 1.195 74 S CA 0.470 58.677 58.200 0.012 0.000 1.050 74 S CB 1.352 64.558 63.200 0.009 0.000 1.012 74 S HN 0.396 nan 8.310 nan 0.000 0.511 75 T N 0.527 115.092 114.554 0.019 0.000 3.134 75 T HA 0.300 4.649 4.350 -0.000 0.000 0.260 75 T C 0.399 175.114 174.700 0.024 0.000 1.027 75 T CA -0.420 61.692 62.100 0.022 0.000 0.913 75 T CB -0.117 68.762 68.868 0.018 0.000 1.046 75 T HN 0.347 nan 8.240 nan 0.000 0.553 76 S N 1.996 117.711 115.700 0.025 0.000 2.568 76 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 76 S C 0.185 174.803 174.600 0.031 0.000 1.338 76 S CA -0.270 57.947 58.200 0.028 0.000 1.045 76 S CB 0.593 63.810 63.200 0.030 0.000 0.873 76 S HN 0.425 nan 8.310 nan 0.000 0.516 77 K N 1.784 122.202 120.400 0.029 0.000 2.183 77 K HA 0.538 4.858 4.320 -0.000 0.000 0.274 77 K C -1.331 175.286 176.600 0.027 0.000 1.009 77 K CA -0.425 55.879 56.287 0.028 0.000 0.888 77 K CB 1.204 33.719 32.500 0.025 0.000 1.078 77 K HN 0.294 nan 8.250 nan 0.000 0.459 78 V N 5.639 125.566 119.914 0.023 0.000 2.482 78 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 78 V C -0.709 175.387 176.094 0.003 0.000 1.026 78 V CA -0.921 61.390 62.300 0.018 0.000 0.856 78 V CB 1.046 32.883 31.823 0.023 0.000 1.001 78 V HN 0.656 nan 8.190 nan 0.000 0.424 79 I N 1.957 122.528 120.570 0.002 0.000 2.785 79 I HA 1.028 5.198 4.170 -0.000 0.000 0.302 79 I C 0.292 176.399 176.117 -0.017 0.000 1.069 79 I CA -0.653 60.642 61.300 -0.010 0.000 1.045 79 I CB 2.138 40.135 38.000 -0.005 0.000 1.236 79 I HN 0.543 nan 8.210 nan 0.000 0.429 80 G N 1.421 110.200 108.800 -0.036 0.000 2.371 80 G HA2 0.652 4.612 3.960 -0.000 0.000 0.326 80 G HA3 0.652 4.612 3.960 -0.000 0.000 0.326 80 G C -0.828 174.027 174.900 -0.074 0.000 1.127 80 G CA -0.329 44.736 45.100 -0.059 0.000 0.885 80 G HN 0.924 nan 8.290 nan 0.000 0.477 84 D N 0.284 120.639 120.400 -0.074 0.000 2.440 84 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 84 D C 0.334 176.707 176.300 0.122 0.000 1.084 84 D CA -0.572 53.466 54.000 0.063 0.000 0.843 84 D CB 0.661 41.454 40.800 -0.011 0.000 1.097 84 D HN 0.099 nan 8.370 nan 0.000 0.531 85 Y N 2.348 122.754 120.300 0.176 0.000 2.384 85 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 85 Y C 2.363 177.871 175.900 -0.653 0.000 1.152 85 Y CA 1.217 59.188 58.100 -0.214 0.000 1.258 85 Y CB 0.104 38.467 38.460 -0.162 0.000 0.979 85 Y HN 0.610 nan 8.280 nan 0.000 0.549 86 A N -0.029 122.439 122.820 -0.586 0.000 2.024 86 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 86 A C 1.715 179.069 177.584 -0.383 0.000 1.164 86 A CA 1.939 53.463 52.037 -0.854 0.000 0.643 86 A CB -0.486 18.321 19.000 -0.321 0.000 0.806 86 A HN 0.348 nan 8.150 nan 0.000 0.451 87 D N -0.123 120.165 120.400 -0.186 0.000 2.348 87 D HA -0.070 4.570 4.640 -0.000 0.000 0.216 87 D C 1.552 177.828 176.300 -0.040 0.000 0.970 87 D CA 1.154 55.111 54.000 -0.071 0.000 0.889 87 D CB -0.229 40.561 40.800 -0.017 0.000 0.912 87 D HN 0.802 nan 8.370 nan 0.000 0.524 88 I N -1.328 119.206 120.570 -0.060 0.000 3.812 88 I HA 0.100 4.270 4.170 -0.000 0.000 0.320 88 I C 0.585 176.728 176.117 0.042 0.000 1.276 88 I CA -0.423 60.880 61.300 0.005 0.000 1.164 88 I CB -0.032 37.981 38.000 0.021 0.000 1.009 88 I HN -0.250 nan 8.210 nan 0.000 0.431 89 S N 0.890 116.612 115.700 0.037 0.000 2.573 89 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 89 S C 1.389 176.041 174.600 0.086 0.000 1.346 89 S CA 0.244 58.517 58.200 0.122 0.000 1.034 89 S CB 0.902 64.203 63.200 0.167 0.000 0.879 89 S HN 0.998 nan 8.310 nan 0.000 0.528 90 G N 1.513 110.368 108.800 0.091 0.000 2.189 90 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 90 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 90 G C 0.269 175.213 174.900 0.073 0.000 0.975 90 G CA 0.307 45.452 45.100 0.074 0.000 0.644 90 G HN 1.137 nan 8.290 nan 0.000 0.537 91 S N 1.007 116.750 115.700 0.072 0.000 2.546 91 S HA 0.243 4.713 4.470 -0.000 0.000 0.290 91 S C 1.161 175.815 174.600 0.088 0.000 1.290 91 S CA 0.183 58.425 58.200 0.069 0.000 1.069 91 S CB 0.852 64.084 63.200 0.053 0.000 0.846 91 S HN 0.340 nan 8.310 nan 0.000 0.495 92 D N 1.391 121.859 120.400 0.112 0.000 2.194 92 D HA 0.035 4.675 4.640 -0.000 0.000 0.204 92 D C 0.206 176.608 176.300 0.170 0.000 0.964 92 D CA 0.985 55.092 54.000 0.179 0.000 0.846 92 D CB 0.306 41.235 40.800 0.216 0.000 0.962 92 D HN 0.236 nan 8.370 nan 0.000 0.490 93 V N 0.999 120.978 119.914 0.108 0.000 2.760 93 V HA 0.294 4.414 4.120 -0.000 0.000 0.309 93 V C -0.410 175.677 176.094 -0.013 0.000 1.077 93 V CA -0.810 61.518 62.300 0.046 0.000 0.910 93 V CB 3.075 34.967 31.823 0.114 0.000 1.008 93 V HN -0.279 nan 8.190 nan 0.000 0.424 94 V N 5.524 125.380 119.914 -0.096 0.000 2.487 94 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 94 V C -0.406 175.576 176.094 -0.186 0.000 1.028 94 V CA -0.389 61.843 62.300 -0.114 0.000 0.860 94 V CB 1.836 33.582 31.823 -0.128 0.000 0.991 94 V HN 0.678 nan 8.190 nan 0.000 0.427 95 I N 5.953 126.443 120.570 -0.134 0.000 2.355 95 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 95 I C -0.458 175.573 176.117 -0.144 0.000 0.999 95 I CA -0.376 60.834 61.300 -0.150 0.000 1.163 95 I CB 1.586 39.537 38.000 -0.082 0.000 1.316 95 I HN 0.436 nan 8.210 nan 0.000 0.454 96 I N 5.914 126.360 120.570 -0.206 0.000 2.291 96 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 96 I C 1.156 177.203 176.117 -0.116 0.000 1.050 96 I CA -0.026 61.169 61.300 -0.175 0.000 1.245 96 I CB 1.211 39.035 38.000 -0.294 0.000 1.405 96 I HN 0.658 nan 8.210 nan 0.000 0.478 97 T N 1.629 116.148 114.554 -0.059 0.000 3.044 97 T HA 0.309 4.659 4.350 -0.000 0.000 0.260 97 T C 0.837 175.526 174.700 -0.019 0.000 1.019 97 T CA -0.178 61.897 62.100 -0.041 0.000 0.921 97 T CB 0.296 69.147 68.868 -0.028 0.000 1.053 97 T HN 0.528 nan 8.240 nan 0.000 0.533 98 A N 1.458 124.282 122.820 0.006 0.000 2.567 98 A HA 0.538 4.858 4.320 -0.000 0.000 0.240 98 A C 0.483 178.080 177.584 0.021 0.000 1.053 98 A CA 0.137 52.195 52.037 0.035 0.000 0.755 98 A CB -0.286 18.766 19.000 0.086 0.000 0.978 98 A HN 0.684 nan 8.150 nan 0.000 0.507 99 S N 1.494 117.203 115.700 0.016 0.000 2.565 99 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 99 S C 0.003 174.609 174.600 0.010 0.000 1.153 99 S CA -0.334 57.872 58.200 0.009 0.000 0.835 99 S CB 0.542 63.736 63.200 -0.009 0.000 1.122 99 S HN 1.408 nan 8.310 nan 0.000 0.462 109 R N 0.795 121.127 120.500 -0.280 0.000 2.261 109 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 109 R C 1.854 178.035 176.300 -0.199 0.000 1.141 109 R CA 1.175 57.068 56.100 -0.345 0.000 1.001 109 R CB -0.021 30.014 30.300 -0.442 0.000 0.866 109 R HN 0.167 nan 8.270 nan 0.000 0.468 110 S N 0.802 116.411 115.700 -0.151 0.000 2.423 110 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 110 S C 1.322 175.822 174.600 -0.166 0.000 1.014 110 S CA 0.958 59.065 58.200 -0.154 0.000 0.965 110 S CB 0.008 63.130 63.200 -0.131 0.000 0.785 110 S HN 0.397 nan 8.310 nan 0.000 0.495 111 E N 0.839 120.977 120.200 -0.104 0.000 2.273 111 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 111 E C 1.182 177.733 176.600 -0.082 0.000 1.002 111 E CA 0.855 57.212 56.400 -0.071 0.000 0.828 111 E CB -0.242 29.453 29.700 -0.010 0.000 0.747 111 E HN 0.495 nan 8.360 nan 0.000 0.491 112 L N 0.604 121.767 121.223 -0.101 0.000 2.592 112 L HA 0.042 4.382 4.340 -0.000 0.000 0.227 112 L C 1.936 178.735 176.870 -0.118 0.000 1.127 112 L CA -0.385 54.408 54.840 -0.078 0.000 0.884 112 L CB -0.081 41.937 42.059 -0.069 0.000 1.065 112 L HN 0.138 nan 8.230 nan 0.000 0.457 113 L N 0.353 121.435 121.223 -0.234 0.000 1.997 113 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 113 L C 2.272 178.989 176.870 -0.256 0.000 1.074 113 L CA 2.240 56.882 54.840 -0.331 0.000 0.763 113 L CB -0.536 41.170 42.059 -0.589 0.000 0.890 113 L HN 0.089 nan 8.230 nan 0.000 0.434 114 F N -0.609 119.314 119.950 -0.045 0.000 2.113 114 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 114 F C 2.425 178.203 175.800 -0.037 0.000 1.103 114 F CA 0.847 58.818 58.000 -0.048 0.000 1.248 114 F CB -1.081 37.900 39.000 -0.032 0.000 0.999 114 F HN 0.244 nan 8.300 nan 0.000 0.475 115 G N -0.094 108.801 108.800 0.158 0.000 2.408 115 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.217 115 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.217 115 G C 1.399 176.337 174.900 0.063 0.000 1.150 115 G CA 0.838 45.995 45.100 0.095 0.000 0.776 115 G HN 0.218 nan 8.290 nan 0.000 0.542 116 N N 0.966 119.684 118.700 0.030 0.000 2.409 116 N HA 0.056 4.796 4.740 -0.000 0.000 0.179 116 N C 2.325 177.865 175.510 0.051 0.000 1.032 116 N CA 0.873 53.941 53.050 0.031 0.000 0.898 116 N CB -0.197 38.291 38.487 0.002 0.000 0.971 116 N HN 0.305 nan 8.380 nan 0.000 0.441 117 A N 1.420 124.244 122.820 0.007 0.000 1.930 117 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 117 A C 2.183 179.824 177.584 0.095 0.000 1.175 117 A CA 0.907 52.916 52.037 -0.048 0.000 0.627 117 A CB -0.089 18.724 19.000 -0.310 0.000 0.815 117 A HN 0.047 nan 8.150 nan 0.000 0.443 118 R N -0.125 120.425 120.500 0.084 0.000 2.066 118 R HA -0.014 4.325 4.340 -0.000 0.000 0.232 118 R C 1.982 178.356 176.300 0.123 0.000 1.131 118 R CA 1.364 57.527 56.100 0.105 0.000 0.955 118 R CB -1.062 29.285 30.300 0.079 0.000 0.851 118 R HN 0.637 nan 8.270 nan 0.000 0.432 119 I N 0.819 121.457 120.570 0.114 0.000 2.208 119 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 119 I C 2.007 178.215 176.117 0.151 0.000 1.097 119 I CA 1.082 62.457 61.300 0.125 0.000 1.363 119 I CB -0.293 37.771 38.000 0.107 0.000 1.051 119 I HN 0.021 nan 8.210 nan 0.000 0.413 120 L N 0.234 121.564 121.223 0.179 0.000 2.191 120 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 120 L C 1.992 178.961 176.870 0.164 0.000 1.103 120 L CA 1.714 56.690 54.840 0.226 0.000 0.769 120 L CB -0.864 41.382 42.059 0.312 0.000 0.908 120 L HN 0.220 nan 8.230 nan 0.000 0.438 121 D N -1.479 119.012 120.400 0.151 0.000 2.104 121 D HA -0.196 4.443 4.640 -0.000 0.000 0.194 121 D C 2.374 178.679 176.300 0.008 0.000 0.994 121 D CA 1.594 55.623 54.000 0.047 0.000 0.830 121 D CB -0.127 40.733 40.800 0.100 0.000 0.959 121 D HN 0.265 nan 8.370 nan 0.000 0.452 122 S N -0.144 115.594 115.700 0.063 0.000 2.355 122 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 122 S C 2.171 176.764 174.600 -0.011 0.000 1.031 122 S CA 0.934 59.166 58.200 0.054 0.000 0.993 122 S CB -0.269 63.014 63.200 0.137 0.000 0.859 122 S HN 0.037 nan 8.310 nan 0.000 0.453 123 V N 2.337 122.297 119.914 0.077 0.000 2.407 123 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 123 V C 2.867 178.953 176.094 -0.012 0.000 1.055 123 V CA 1.689 64.012 62.300 0.038 0.000 1.049 123 V CB -1.383 30.533 31.823 0.155 0.000 0.662 123 V HN 0.619 nan 8.190 nan 0.000 0.455 124 A N -0.324 122.523 122.820 0.044 0.000 1.972 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 124 A C 2.179 179.614 177.584 -0.248 0.000 1.169 124 A CA 1.632 53.552 52.037 -0.195 0.000 0.635 124 A CB -0.341 18.358 19.000 -0.502 0.000 0.810 124 A HN 0.522 nan 8.150 nan 0.000 0.446 125 E N -0.258 119.800 120.200 -0.238 0.000 2.072 125 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 125 E C 2.206 178.613 176.600 -0.323 0.000 0.982 125 E CA 1.107 57.362 56.400 -0.242 0.000 0.803 125 E CB -1.102 28.492 29.700 -0.176 0.000 0.755 125 E HN 0.529 nan 8.360 nan 0.000 0.453 126 G N 1.139 109.582 108.800 -0.594 0.000 2.440 126 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 126 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 126 G C 1.835 176.547 174.900 -0.312 0.000 1.154 126 G CA 1.114 45.717 45.100 -0.828 0.000 0.767 126 G HN 0.201 nan 8.290 nan 0.000 0.552 127 V N 0.763 120.529 119.914 -0.245 0.000 2.270 127 V HA -0.138 3.981 4.120 -0.000 0.000 0.245 127 V C 2.645 178.704 176.094 -0.059 0.000 1.043 127 V CA 2.224 64.491 62.300 -0.056 0.000 1.014 127 V CB -0.465 31.407 31.823 0.082 0.000 0.645 127 V HN 0.420 nan 8.190 nan 0.000 0.447 128 K N 0.135 120.459 120.400 -0.126 0.000 2.160 128 K HA -0.267 4.052 4.320 -0.000 0.000 0.206 128 K C 2.234 178.737 176.600 -0.161 0.000 1.047 128 K CA 1.974 58.174 56.287 -0.145 0.000 0.930 128 K CB -0.088 32.298 32.500 -0.189 0.000 0.720 128 K HN 0.430 nan 8.250 nan 0.000 0.450 129 K N -1.088 119.177 120.400 -0.225 0.000 2.202 129 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 129 K C 1.301 177.642 176.600 -0.432 0.000 1.051 129 K CA 0.763 56.820 56.287 -0.383 0.000 0.977 129 K CB 0.149 32.315 32.500 -0.556 0.000 0.792 129 K HN 0.115 nan 8.250 nan 0.000 0.469 130 Y N -0.222 120.041 120.300 -0.062 0.000 2.507 130 Y HA 0.155 4.705 4.550 -0.000 0.000 0.263 130 Y C 0.442 176.337 175.900 -0.007 0.000 1.093 130 Y CA -0.549 57.539 58.100 -0.019 0.000 1.285 130 Y CB 0.643 39.108 38.460 0.009 0.000 1.115 130 Y HN 0.151 nan 8.280 nan 0.000 0.533 131 C N -1.904 117.465 119.300 0.115 0.000 2.891 131 C HA 0.342 4.801 4.460 -0.000 0.000 0.342 131 C C 0.612 175.628 174.990 0.043 0.000 1.126 131 C CA -1.712 57.354 59.018 0.079 0.000 1.322 131 C CB 0.533 28.325 27.740 0.086 0.000 1.763 131 C HN 0.590 nan 8.230 nan 0.000 0.491 132 N N 0.603 119.328 118.700 0.043 0.000 2.048 132 N HA -0.245 4.495 4.740 -0.000 0.000 0.229 132 N C 0.733 176.298 175.510 0.092 0.000 1.384 132 N CA 1.174 54.264 53.050 0.066 0.000 0.812 132 N CB -0.312 38.216 38.487 0.069 0.000 1.303 132 N HN 1.135 nan 8.380 nan 0.000 0.639 133 A N 0.281 123.143 122.820 0.071 0.000 2.366 133 A HA 0.335 4.654 4.320 -0.000 0.000 0.249 133 A C -0.005 177.596 177.584 0.029 0.000 1.084 133 A CA -0.295 51.779 52.037 0.061 0.000 0.794 133 A CB 0.192 19.211 19.000 0.031 0.000 1.034 133 A HN 0.242 nan 8.150 nan 0.000 0.491 134 F N 2.799 122.565 119.950 -0.306 0.000 2.424 134 F HA 0.483 5.010 4.527 -0.000 0.000 0.356 134 F C -0.217 175.400 175.800 -0.304 0.000 1.110 134 F CA -0.662 57.035 58.000 -0.505 0.000 1.161 134 F CB 0.645 38.827 39.000 -1.362 0.000 1.115 134 F HN 0.240 nan 8.300 nan 0.000 0.507 135 V N 8.170 127.719 119.914 -0.607 0.000 2.427 135 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 135 V C 0.127 175.745 176.094 -0.795 0.000 1.034 135 V CA -0.706 61.243 62.300 -0.585 0.000 0.893 135 V CB 1.511 33.095 31.823 -0.399 0.000 0.982 135 V HN 0.565 nan 8.190 nan 0.000 0.452 136 I N 4.389 124.588 120.570 -0.619 0.000 2.382 136 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 136 I C -0.084 175.809 176.117 -0.373 0.000 1.002 136 I CA -0.181 60.823 61.300 -0.493 0.000 1.135 136 I CB 1.507 39.296 38.000 -0.351 0.000 1.288 136 I HN 0.616 nan 8.210 nan 0.000 0.448 137 C N 6.905 125.997 119.300 -0.347 0.000 2.466 137 C HA 0.519 4.979 4.460 -0.000 0.000 0.379 137 C C 1.365 176.234 174.990 -0.201 0.000 1.251 137 C CA -0.142 58.697 59.018 -0.298 0.000 2.263 137 C CB 0.166 27.734 27.740 -0.287 0.000 2.511 137 C HN 0.849 nan 8.230 nan 0.000 0.573 138 I N 1.834 122.306 120.570 -0.163 0.000 4.624 138 I HA 0.050 4.220 4.170 -0.000 0.000 0.327 138 I C 0.909 176.970 176.117 -0.094 0.000 1.295 138 I CA 0.237 61.464 61.300 -0.122 0.000 1.267 138 I CB -0.294 37.648 38.000 -0.096 0.000 1.249 138 I HN 0.582 nan 8.210 nan 0.000 0.440 139 T N 3.213 117.713 114.554 -0.090 0.000 2.866 139 T HA -0.011 4.339 4.350 -0.000 0.000 0.293 139 T C 0.201 174.867 174.700 -0.057 0.000 1.005 139 T CA 0.596 62.659 62.100 -0.062 0.000 1.162 139 T CB -0.301 68.537 68.868 -0.050 0.000 0.968 139 T HN 0.216 nan 8.240 nan 0.000 0.530 140 N N 3.981 122.648 118.700 -0.056 0.000 2.503 140 N HA 0.233 4.973 4.740 -0.000 0.000 0.267 140 N C -2.374 173.089 175.510 -0.079 0.000 1.214 140 N CA -1.603 51.407 53.050 -0.067 0.000 0.959 140 N CB 0.706 39.130 38.487 -0.104 0.000 1.142 140 N HN 0.362 nan 8.380 nan 0.000 0.455 141 P HA -0.026 nan 4.420 nan 0.000 0.280 141 P C 0.848 178.121 177.300 -0.046 0.000 1.300 141 P CA -0.183 62.863 63.100 -0.091 0.000 0.785 141 P CB 0.833 32.462 31.700 -0.117 0.000 0.874 142 L N 4.299 125.516 121.223 -0.010 0.000 1.997 142 L HA -0.253 4.087 4.340 -0.000 0.000 0.227 142 L C 1.448 178.309 176.870 -0.015 0.000 1.087 142 L CA 2.425 57.259 54.840 -0.010 0.000 0.797 142 L CB -1.047 41.019 42.059 0.012 0.000 0.902 142 L HN 0.381 nan 8.230 nan 0.000 0.441 143 D N -0.829 119.581 120.400 0.017 0.000 2.123 143 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 143 D C 2.176 178.493 176.300 0.028 0.000 0.992 143 D CA 1.608 55.631 54.000 0.039 0.000 0.833 143 D CB -0.005 40.835 40.800 0.066 0.000 0.954 143 D HN 0.340 nan 8.370 nan 0.000 0.455 144 V N 1.675 121.598 119.914 0.015 0.000 2.358 144 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 144 V C 2.555 178.666 176.094 0.029 0.000 1.047 144 V CA 1.113 63.426 62.300 0.022 0.000 1.035 144 V CB -0.332 31.484 31.823 -0.012 0.000 0.658 144 V HN 0.181 nan 8.190 nan 0.000 0.452 145 M N -0.350 119.253 119.600 0.006 0.000 2.080 145 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 145 M C 2.279 178.595 176.300 0.027 0.000 1.068 145 M CA 1.672 56.998 55.300 0.043 0.000 1.109 145 M CB -1.259 31.342 32.600 0.002 0.000 1.342 145 M HN 0.280 nan 8.290 nan 0.000 0.405 146 V N -0.657 119.204 119.914 -0.089 0.000 2.343 146 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 146 V C 2.641 178.518 176.094 -0.360 0.000 1.051 146 V CA 2.036 64.192 62.300 -0.240 0.000 1.036 146 V CB -0.937 30.671 31.823 -0.358 0.000 0.654 146 V HN 0.492 nan 8.190 nan 0.000 0.451 147 S N -1.050 114.486 115.700 -0.273 0.000 2.368 147 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 147 S C 2.087 176.694 174.600 0.011 0.000 1.030 147 S CA 2.005 60.140 58.200 -0.109 0.000 0.999 147 S CB -0.374 62.914 63.200 0.147 0.000 0.844 147 S HN 0.826 nan 8.310 nan 0.000 0.459 148 H N 0.069 119.122 119.070 -0.028 0.000 2.321 148 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 148 H C 1.766 177.067 175.328 -0.045 0.000 1.087 148 H CA 2.196 58.235 56.048 -0.015 0.000 1.319 148 H CB -0.861 28.905 29.762 0.007 0.000 1.379 148 H HN 0.480 nan 8.280 nan 0.000 0.501 149 F N 1.066 120.863 119.950 -0.255 0.000 2.095 149 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 149 F C 2.656 178.284 175.800 -0.286 0.000 1.104 149 F CA 2.085 59.906 58.000 -0.298 0.000 1.232 149 F CB -0.366 38.503 39.000 -0.218 0.000 0.987 149 F HN 0.257 nan 8.300 nan 0.000 0.475 150 Q N 0.921 120.594 119.800 -0.213 0.000 2.119 150 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 150 Q C 2.147 177.952 176.000 -0.325 0.000 0.972 150 Q CA 1.652 57.305 55.803 -0.250 0.000 0.847 150 Q CB -0.181 28.489 28.738 -0.114 0.000 0.903 150 Q HN 0.474 nan 8.270 nan 0.000 0.433 151 K N -0.172 120.072 120.400 -0.260 0.000 2.001 151 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 151 K C 2.085 178.502 176.600 -0.305 0.000 1.048 151 K CA 1.579 57.734 56.287 -0.221 0.000 0.932 151 K CB -0.214 32.225 32.500 -0.102 0.000 0.715 151 K HN 0.244 nan 8.250 nan 0.000 0.437 152 V N -0.276 119.374 119.914 -0.440 0.000 2.970 152 V HA -0.108 4.012 4.120 -0.000 0.000 0.260 152 V C 1.844 177.667 176.094 -0.452 0.000 1.100 152 V CA 1.948 64.000 62.300 -0.414 0.000 1.122 152 V CB -0.097 31.456 31.823 -0.449 0.000 0.721 152 V HN 0.310 nan 8.190 nan 0.000 0.483 153 S N -0.251 115.075 115.700 -0.623 0.000 2.486 153 S HA 0.347 4.817 4.470 -0.000 0.000 0.220 153 S C 1.921 176.293 174.600 -0.379 0.000 1.011 153 S CA 0.862 58.705 58.200 -0.595 0.000 0.921 153 S CB 0.133 62.743 63.200 -0.983 0.000 0.785 153 S HN 1.830 nan 8.310 nan 0.000 0.517 154 G N 0.761 109.356 108.800 -0.342 0.000 2.162 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 154 G C -0.119 174.649 174.900 -0.219 0.000 0.976 154 G CA 0.374 45.325 45.100 -0.248 0.000 0.655 154 G HN 0.487 nan 8.290 nan 0.000 0.533 155 L N 1.244 122.331 121.223 -0.226 0.000 2.464 155 L HA 0.472 4.811 4.340 -0.000 0.000 0.264 155 L C -1.508 175.275 176.870 -0.144 0.000 1.199 155 L CA -1.582 53.179 54.840 -0.131 0.000 0.818 155 L CB 0.091 42.119 42.059 -0.053 0.000 1.102 155 L HN -0.099 nan 8.230 nan 0.000 0.473 156 P HA -0.020 nan 4.420 nan 0.000 0.264 156 P C 0.508 177.803 177.300 -0.008 0.000 1.183 156 P CA 0.100 63.173 63.100 -0.044 0.000 0.763 156 P CB 0.272 31.996 31.700 0.040 0.000 0.807 157 H N 2.864 121.930 119.070 -0.006 0.000 2.394 157 H HA -0.178 4.377 4.556 -0.000 0.000 0.297 157 H C 1.529 176.964 175.328 0.179 0.000 1.113 157 H CA 1.955 58.032 56.048 0.047 0.000 1.277 157 H CB -0.334 29.317 29.762 -0.185 0.000 1.370 157 H HN 0.571 nan 8.280 nan 0.000 0.506 158 N N 0.897 119.762 118.700 0.275 0.000 2.521 158 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 158 N C 0.859 176.564 175.510 0.324 0.000 1.146 158 N CA 0.461 53.673 53.050 0.269 0.000 0.893 158 N CB 0.171 38.779 38.487 0.201 0.000 0.975 158 N HN 0.167 nan 8.380 nan 0.000 0.451 159 K N 0.590 121.157 120.400 0.278 0.000 2.373 159 K HA 0.278 4.598 4.320 -0.000 0.000 0.202 159 K C -0.460 176.212 176.600 0.121 0.000 1.025 159 K CA -0.121 56.354 56.287 0.313 0.000 1.115 159 K CB 1.390 34.010 32.500 0.200 0.000 0.858 159 K HN 0.023 nan 8.250 nan 0.000 0.525 160 V N 1.737 121.731 119.914 0.133 0.000 2.569 160 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 160 V C -0.185 175.971 176.094 0.102 0.000 1.044 160 V CA -1.095 61.211 62.300 0.010 0.000 0.874 160 V CB 1.848 33.736 31.823 0.109 0.000 1.002 160 V HN 0.373 nan 8.190 nan 0.000 0.424 161 C N 1.861 121.099 119.300 -0.104 0.000 3.323 161 C HA 1.028 5.487 4.460 -0.000 0.000 0.324 161 C C 0.246 175.168 174.990 -0.113 0.000 1.428 161 C CA -0.418 58.628 59.018 0.046 0.000 1.368 161 C CB 1.401 29.211 27.740 0.117 0.000 1.731 161 C HN 1.141 nan 8.230 nan 0.000 0.455 162 G N 0.989 109.767 108.800 -0.037 0.000 2.452 162 G HA2 0.600 4.560 3.960 -0.000 0.000 0.324 162 G HA3 0.600 4.560 3.960 -0.000 0.000 0.324 162 G C -0.771 174.078 174.900 -0.085 0.000 1.214 162 G CA -0.456 44.586 45.100 -0.098 0.000 0.947 162 G HN 0.949 nan 8.290 nan 0.000 0.478 163 M N 2.492 122.017 119.600 -0.124 0.000 2.146 163 M HA 0.594 5.073 4.480 -0.000 0.000 0.357 163 M C 0.288 176.468 176.300 -0.200 0.000 1.261 163 M CA -0.307 54.922 55.300 -0.119 0.000 1.106 163 M CB 0.862 33.398 32.600 -0.107 0.000 1.612 163 M HN 0.753 nan 8.290 nan 0.000 0.470 164 A N 4.254 126.951 122.820 -0.204 0.000 1.428 164 A HA 0.272 4.591 4.320 -0.000 0.000 0.209 164 A C 1.375 178.847 177.584 -0.187 0.000 1.887 164 A CA 0.520 52.325 52.037 -0.386 0.000 1.545 164 A CB -1.116 17.626 19.000 -0.430 0.000 1.456 164 A HN 0.756 nan 8.150 nan 0.000 0.330 165 G N 0.500 109.252 108.800 -0.080 0.000 2.476 165 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 165 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 165 G C 1.473 176.370 174.900 -0.004 0.000 1.164 165 G CA 1.925 47.015 45.100 -0.016 0.000 0.768 165 G HN 0.590 nan 8.290 nan 0.000 0.560 166 V N 0.688 120.593 119.914 -0.015 0.000 2.392 166 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 166 V C 2.677 178.763 176.094 -0.012 0.000 1.059 166 V CA 1.817 64.114 62.300 -0.005 0.000 1.051 166 V CB -0.362 31.460 31.823 -0.003 0.000 0.658 166 V HN 0.398 nan 8.190 nan 0.000 0.455 167 L N -0.169 121.035 121.223 -0.033 0.000 2.131 167 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 167 L C 2.027 178.906 176.870 0.014 0.000 1.087 167 L CA 1.893 56.722 54.840 -0.019 0.000 0.767 167 L CB -0.795 41.242 42.059 -0.036 0.000 0.917 167 L HN 0.239 nan 8.230 nan 0.000 0.441 168 D N -0.589 119.836 120.400 0.042 0.000 2.117 168 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 168 D C 2.187 178.534 176.300 0.078 0.000 0.982 168 D CA 1.575 55.625 54.000 0.084 0.000 0.828 168 D CB 0.027 40.895 40.800 0.114 0.000 0.967 168 D HN 0.366 nan 8.370 nan 0.000 0.464 169 S N 0.273 116.020 115.700 0.080 0.000 2.383 169 S HA -0.065 4.404 4.470 -0.000 0.000 0.227 169 S C 2.191 176.827 174.600 0.059 0.000 1.026 169 S CA 0.611 58.888 58.200 0.128 0.000 0.981 169 S CB -0.011 63.249 63.200 0.099 0.000 0.818 169 S HN 0.135 nan 8.310 nan 0.000 0.472 170 S N 1.472 117.168 115.700 -0.007 0.000 2.383 170 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 170 S C 1.917 176.416 174.600 -0.168 0.000 1.026 170 S CA 0.840 59.001 58.200 -0.065 0.000 0.981 170 S CB -0.124 63.039 63.200 -0.061 0.000 0.818 170 S HN 0.413 nan 8.310 nan 0.000 0.472 171 R N -0.017 120.361 120.500 -0.202 0.000 2.075 171 R HA -0.019 4.320 4.340 -0.000 0.000 0.232 171 R C 2.049 177.994 176.300 -0.591 0.000 1.126 171 R CA 1.358 57.139 56.100 -0.531 0.000 0.963 171 R CB -0.390 29.708 30.300 -0.337 0.000 0.858 171 R HN 0.349 nan 8.270 nan 0.000 0.435 172 F N 1.786 121.579 119.950 -0.262 0.000 2.102 172 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 172 F C 1.953 177.726 175.800 -0.045 0.000 1.105 172 F CA 1.457 59.429 58.000 -0.047 0.000 1.239 172 F CB -0.220 38.795 39.000 0.025 0.000 0.991 172 F HN -0.176 nan 8.300 nan 0.000 0.474 173 R N -0.796 119.650 120.500 -0.090 0.000 2.096 173 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 173 R C 2.095 178.331 176.300 -0.107 0.000 1.127 173 R CA 1.845 57.858 56.100 -0.144 0.000 0.968 173 R CB -0.846 29.396 30.300 -0.095 0.000 0.861 173 R HN 0.240 nan 8.270 nan 0.000 0.440 174 T N 0.770 115.217 114.554 -0.178 0.000 2.777 174 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 174 T C 1.333 176.041 174.700 0.012 0.000 1.040 174 T CA 1.133 63.141 62.100 -0.152 0.000 1.141 174 T CB -0.177 68.509 68.868 -0.304 0.000 0.868 174 T HN 0.037 nan 8.240 nan 0.000 0.444 175 F N 1.186 121.143 119.950 0.012 0.000 2.102 175 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 175 F C 2.190 178.020 175.800 0.050 0.000 1.105 175 F CA -0.165 57.856 58.000 0.035 0.000 1.239 175 F CB -1.231 37.796 39.000 0.045 0.000 0.991 175 F HN 0.140 nan 8.300 nan 0.000 0.474 176 I N 0.019 120.705 120.570 0.192 0.000 2.127 176 I HA -0.323 3.846 4.170 -0.000 0.000 0.241 176 I C 2.635 178.872 176.117 0.201 0.000 1.075 176 I CA 1.454 62.836 61.300 0.137 0.000 1.334 176 I CB -0.809 37.185 38.000 -0.010 0.000 1.040 176 I HN 0.080 nan 8.210 nan 0.000 0.405 177 A N 0.025 122.917 122.820 0.120 0.000 1.940 177 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 177 A C 2.233 179.882 177.584 0.109 0.000 1.176 177 A CA 1.582 53.685 52.037 0.109 0.000 0.631 177 A CB -0.624 18.399 19.000 0.039 0.000 0.814 177 A HN 0.529 nan 8.150 nan 0.000 0.446 178 Q N -1.515 118.356 119.800 0.117 0.000 2.224 178 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 178 Q C 2.041 178.067 176.000 0.043 0.000 0.970 178 Q CA 1.199 57.057 55.803 0.092 0.000 0.865 178 Q CB -0.307 28.517 28.738 0.144 0.000 0.922 178 Q HN 0.911 nan 8.270 nan 0.000 0.445 179 H N -0.071 118.976 119.070 -0.039 0.000 2.307 179 H HA -0.080 4.475 4.556 -0.000 0.000 0.303 179 H C 1.125 176.306 175.328 -0.247 0.000 1.073 179 H CA 1.218 57.139 56.048 -0.211 0.000 1.338 179 H CB 0.050 29.551 29.762 -0.434 0.000 1.389 179 H HN 0.208 nan 8.280 nan 0.000 0.503 180 F N 0.612 120.440 119.950 -0.204 0.000 2.802 180 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 180 F C 1.872 177.573 175.800 -0.165 0.000 1.168 180 F CA 0.799 58.652 58.000 -0.244 0.000 1.433 180 F CB -0.201 38.659 39.000 -0.233 0.000 1.115 180 F HN 0.384 nan 8.300 nan 0.000 0.582 181 G N 1.186 109.993 108.800 0.012 0.000 2.283 181 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.280 181 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.280 181 G C 0.079 174.997 174.900 0.030 0.000 1.029 181 G CA 0.393 45.497 45.100 0.007 0.000 0.840 181 G HN 0.523 nan 8.290 nan 0.000 0.505 182 V N -3.473 116.469 119.914 0.047 0.000 3.103 182 V HA 0.824 4.944 4.120 -0.000 0.000 0.318 182 V C 0.540 176.642 176.094 0.014 0.000 1.114 182 V CA -1.483 60.832 62.300 0.025 0.000 1.020 182 V CB 1.867 33.696 31.823 0.010 0.000 1.085 182 V HN 0.358 nan 8.190 nan 0.000 0.446 183 N N 1.536 120.238 118.700 0.003 0.000 2.440 183 N HA 0.179 4.919 4.740 -0.000 0.000 0.265 183 N C 1.070 176.574 175.510 -0.009 0.000 1.239 183 N CA 0.739 53.786 53.050 -0.004 0.000 0.909 183 N CB 1.406 39.888 38.487 -0.007 0.000 1.066 183 N HN 1.054 nan 8.380 nan 0.000 0.474 184 A N 3.224 126.037 122.820 -0.012 0.000 2.019 184 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 184 A C 2.032 179.599 177.584 -0.028 0.000 1.164 184 A CA 1.528 53.552 52.037 -0.023 0.000 0.644 184 A CB -0.477 18.504 19.000 -0.032 0.000 0.805 184 A HN 0.724 nan 8.150 nan 0.000 0.449 185 S N 0.279 115.965 115.700 -0.022 0.000 2.474 185 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 185 S C 0.922 175.510 174.600 -0.021 0.000 0.997 185 S CA 1.079 59.267 58.200 -0.021 0.000 0.949 185 S CB -0.204 62.987 63.200 -0.016 0.000 0.766 185 S HN 0.612 nan 8.310 nan 0.000 0.517 186 D N 0.936 121.322 120.400 -0.022 0.000 2.339 186 D HA 0.125 4.765 4.640 -0.000 0.000 0.217 186 D C -0.060 176.219 176.300 -0.034 0.000 1.050 186 D CA 0.239 54.224 54.000 -0.024 0.000 0.856 186 D CB 0.366 41.154 40.800 -0.021 0.000 0.922 186 D HN 0.178 nan 8.370 nan 0.000 0.518 187 V N 0.995 120.883 119.914 -0.043 0.000 2.407 187 V HA 0.184 4.303 4.120 -0.000 0.000 0.278 187 V C 0.336 176.397 176.094 -0.056 0.000 1.037 187 V CA -0.488 61.775 62.300 -0.062 0.000 0.900 187 V CB 1.712 33.489 31.823 -0.077 0.000 0.983 187 V HN -0.069 nan 8.190 nan 0.000 0.459 188 S N 3.993 119.663 115.700 -0.050 0.000 2.433 188 S HA 0.841 5.311 4.470 -0.000 0.000 0.310 188 S C -0.394 174.177 174.600 -0.048 0.000 1.097 188 S CA 0.084 58.266 58.200 -0.030 0.000 1.103 188 S CB 0.853 64.048 63.200 -0.009 0.000 0.992 188 S HN 1.283 nan 8.310 nan 0.000 0.469 189 A N 4.786 127.586 122.820 -0.033 0.000 2.547 189 A HA 0.597 4.916 4.320 -0.000 0.000 0.298 189 A C -1.212 176.455 177.584 0.138 0.000 1.062 189 A CA -0.946 51.075 52.037 -0.027 0.000 0.748 189 A CB 0.932 19.713 19.000 -0.366 0.000 1.288 189 A HN 0.807 nan 8.150 nan 0.000 0.396 190 N N -0.173 118.672 118.700 0.242 0.000 2.319 190 N HA 0.690 5.430 4.740 -0.000 0.000 0.305 190 N C -1.150 174.507 175.510 0.245 0.000 1.103 190 N CA -0.630 52.547 53.050 0.212 0.000 0.815 190 N CB 2.460 41.025 38.487 0.131 0.000 1.288 190 N HN 0.375 nan 8.380 nan 0.000 0.493 191 V N 2.728 122.720 119.914 0.129 0.000 2.540 191 V HA 0.567 4.686 4.120 -0.000 0.000 0.302 191 V C -0.113 175.982 176.094 0.001 0.000 1.035 191 V CA -0.587 61.726 62.300 0.020 0.000 0.873 191 V CB 0.951 32.772 31.823 -0.002 0.000 0.992 191 V HN 0.566 nan 8.190 nan 0.000 0.428 192 I N 1.603 122.152 120.570 -0.035 0.000 3.294 192 I HA 1.088 5.258 4.170 -0.000 0.000 0.311 192 I C 0.371 176.440 176.117 -0.079 0.000 1.111 192 I CA -0.550 60.703 61.300 -0.079 0.000 0.976 192 I CB 2.154 40.075 38.000 -0.133 0.000 1.260 192 I HN 0.947 nan 8.210 nan 0.000 0.474 193 G N 0.488 109.222 108.800 -0.110 0.000 2.660 193 G HA2 0.177 4.137 3.960 -0.000 0.000 0.247 193 G HA3 0.177 4.137 3.960 -0.000 0.000 0.247 193 G C -0.127 174.759 174.900 -0.024 0.000 1.328 193 G CA -0.462 44.597 45.100 -0.069 0.000 0.884 193 G HN 1.407 nan 8.290 nan 0.000 0.531 194 G N -1.438 107.359 108.800 -0.006 0.000 2.503 194 G HA2 0.513 4.473 3.960 -0.000 0.000 0.257 194 G HA3 0.513 4.473 3.960 -0.000 0.000 0.257 194 G C -0.006 174.919 174.900 0.043 0.000 1.214 194 G CA 0.424 45.538 45.100 0.023 0.000 0.839 194 G HN 1.330 nan 8.290 nan 0.000 0.559 195 H N 0.195 119.237 119.070 -0.047 0.000 3.224 195 H HA 0.502 5.057 4.556 -0.000 0.000 0.265 195 H C 0.665 175.941 175.328 -0.086 0.000 1.461 195 H CA 0.723 56.734 56.048 -0.062 0.000 1.509 195 H CB -0.348 29.371 29.762 -0.072 0.000 1.686 195 H HN 0.728 nan 8.280 nan 0.000 0.514 196 G N 2.576 111.235 108.800 -0.234 0.000 2.490 196 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.308 196 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.308 196 G C -0.081 174.768 174.900 -0.086 0.000 1.286 196 G CA -0.484 44.488 45.100 -0.214 0.000 0.825 196 G HN 0.313 nan 8.290 nan 0.000 0.479 197 D N 0.023 120.412 120.400 -0.018 0.000 2.190 197 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 197 D C 2.283 178.586 176.300 0.004 0.000 0.992 197 D CA 1.730 55.747 54.000 0.028 0.000 0.854 197 D CB -0.259 40.571 40.800 0.050 0.000 0.936 197 D HN 0.509 nan 8.370 nan 0.000 0.462 198 G N 0.542 109.336 108.800 -0.011 0.000 3.262 198 G HA2 0.105 4.065 3.960 -0.000 0.000 0.228 198 G HA3 0.105 4.065 3.960 -0.000 0.000 0.228 198 G C 0.765 175.652 174.900 -0.021 0.000 1.197 198 G CA -0.290 44.803 45.100 -0.012 0.000 0.819 198 G HN 0.237 nan 8.290 nan 0.000 0.531 199 M N -0.445 119.139 119.600 -0.025 0.000 2.248 199 M HA 0.423 4.902 4.480 -0.000 0.000 0.337 199 M C -0.824 175.444 176.300 -0.053 0.000 1.121 199 M CA 0.062 55.344 55.300 -0.030 0.000 1.155 199 M CB 1.301 33.891 32.600 -0.017 0.000 1.514 199 M HN -0.210 nan 8.290 nan 0.000 0.452 200 V N 3.405 123.283 119.914 -0.061 0.000 2.277 200 V HA 0.352 4.472 4.120 -0.000 0.000 0.269 200 V C -2.343 173.672 176.094 -0.133 0.000 1.036 200 V CA -1.593 60.660 62.300 -0.078 0.000 0.821 200 V CB 0.355 32.154 31.823 -0.039 0.000 1.052 200 V HN 0.722 nan 8.190 nan 0.000 0.462 201 P HA 0.246 nan 4.420 nan 0.000 0.274 201 P C 0.068 177.237 177.300 -0.218 0.000 1.291 201 P CA 0.035 62.763 63.100 -0.620 0.000 0.815 201 P CB 0.769 31.673 31.700 -1.326 0.000 0.897 202 A N 3.418 126.280 122.820 0.070 0.000 2.899 202 A HA 0.147 4.467 4.320 -0.000 0.000 0.287 202 A C 1.640 179.402 177.584 0.297 0.000 1.715 202 A CA 0.130 52.267 52.037 0.167 0.000 1.393 202 A CB -1.040 18.053 19.000 0.155 0.000 1.070 202 A HN 0.579 nan 8.150 nan 0.000 0.587 203 T N -0.615 114.118 114.554 0.298 0.000 2.929 203 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 203 T C 1.964 176.779 174.700 0.192 0.000 1.085 203 T CA 1.743 64.037 62.100 0.323 0.000 1.125 203 T CB -0.561 68.466 68.868 0.264 0.000 0.874 203 T HN 1.017 nan 8.240 nan 0.000 0.494 204 S N 2.289 118.080 115.700 0.152 0.000 2.399 204 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 204 S C 1.922 176.585 174.600 0.105 0.000 1.022 204 S CA 1.103 59.371 58.200 0.113 0.000 0.983 204 S CB -0.801 62.455 63.200 0.093 0.000 0.803 204 S HN 0.758 nan 8.310 nan 0.000 0.480 205 S N 0.299 116.069 115.700 0.118 0.000 2.601 205 S HA 0.461 4.931 4.470 -0.000 0.000 0.244 205 S C 0.019 174.667 174.600 0.079 0.000 1.001 205 S CA -0.627 57.628 58.200 0.092 0.000 0.984 205 S CB 0.091 63.346 63.200 0.090 0.000 0.842 205 S HN 0.241 nan 8.310 nan 0.000 0.474 206 V N 3.655 123.617 119.914 0.081 0.000 2.637 206 V HA 0.472 4.592 4.120 -0.000 0.000 0.296 206 V C 0.464 176.578 176.094 0.033 0.000 1.046 206 V CA 0.137 62.448 62.300 0.018 0.000 1.066 206 V CB 0.866 32.676 31.823 -0.022 0.000 0.968 206 V HN 0.734 nan 8.190 nan 0.000 0.483 207 S N 3.223 118.929 115.700 0.010 0.000 2.569 207 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 207 S C -0.272 174.331 174.600 0.005 0.000 1.111 207 S CA -0.703 57.516 58.200 0.032 0.000 0.887 207 S CB 2.078 65.290 63.200 0.021 0.000 1.095 207 S HN 0.240 nan 8.310 nan 0.000 0.476 208 V N 0.346 120.287 119.914 0.044 0.000 3.431 208 V HA 0.230 4.350 4.120 -0.000 0.000 0.255 208 V C -1.291 174.816 176.094 0.022 0.000 1.403 208 V CA 0.038 62.317 62.300 -0.034 0.000 1.101 208 V CB -0.553 31.120 31.823 -0.250 0.000 0.891 208 V HN 0.778 nan 8.190 nan 0.000 0.446 209 P HA 0.159 nan 4.420 nan 0.000 0.330 209 P C 1.306 178.698 177.300 0.154 0.000 1.414 209 P CA 1.220 64.351 63.100 0.050 0.000 0.878 209 P CB 0.101 31.811 31.700 0.017 0.000 2.176 210 S N -1.487 114.296 115.700 0.138 0.000 2.293 210 S HA -0.325 4.145 4.470 -0.000 0.000 0.222 210 S C 2.032 176.672 174.600 0.065 0.000 1.310 210 S CA 2.391 60.646 58.200 0.091 0.000 1.802 210 S CB -2.675 60.558 63.200 0.055 0.000 2.507 210 S HN 0.595 nan 8.310 nan 0.000 0.658 211 S N 0.618 116.319 115.700 0.001 0.000 2.368 211 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 211 S C 1.425 175.982 174.600 -0.072 0.000 1.029 211 S CA 1.211 59.349 58.200 -0.102 0.000 0.988 211 S CB -0.664 62.377 63.200 -0.266 0.000 0.838 211 S HN 0.651 nan 8.310 nan 0.000 0.462 212 F N 1.178 121.175 119.950 0.077 0.000 2.269 212 F HA 0.077 4.604 4.527 -0.000 0.000 0.301 212 F C 2.005 177.896 175.800 0.152 0.000 1.082 212 F CA 0.705 58.795 58.000 0.151 0.000 1.360 212 F CB -0.255 38.925 39.000 0.299 0.000 1.041 212 F HN 0.232 nan 8.300 nan 0.000 0.512 213 I N 0.185 120.920 120.570 0.276 0.000 2.163 213 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 213 I C 2.253 178.444 176.117 0.123 0.000 1.081 213 I CA 1.412 62.817 61.300 0.175 0.000 1.353 213 I CB -0.351 37.725 38.000 0.128 0.000 1.054 213 I HN 0.019 nan 8.210 nan 0.000 0.407 214 K N 0.438 120.890 120.400 0.087 0.000 2.103 214 K HA -0.240 4.079 4.320 -0.000 0.000 0.207 214 K C 1.953 178.589 176.600 0.060 0.000 1.048 214 K CA 1.404 57.723 56.287 0.054 0.000 0.930 214 K CB -0.280 32.235 32.500 0.024 0.000 0.716 214 K HN 0.472 nan 8.250 nan 0.000 0.444 215 Q N 0.240 120.086 119.800 0.078 0.000 2.436 215 Q HA 0.036 4.376 4.340 -0.000 0.000 0.209 215 Q C 0.721 176.792 176.000 0.118 0.000 0.965 215 Q CA 0.341 56.196 55.803 0.085 0.000 0.910 215 Q CB 0.139 28.928 28.738 0.086 0.000 0.980 215 Q HN 0.426 nan 8.270 nan 0.000 0.491 219 I N 0.680 121.379 120.570 0.215 0.000 2.775 219 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 219 I C -0.576 175.547 176.117 0.010 0.000 1.287 219 I CA -0.143 61.161 61.300 0.008 0.000 1.029 219 I CB 2.456 40.369 38.000 -0.145 0.000 1.282 219 I HN 0.052 nan 8.210 nan 0.000 0.426 220 T N 1.794 116.306 114.554 -0.069 0.000 2.929 220 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 220 T C 0.548 175.229 174.700 -0.032 0.000 1.014 220 T CA -0.436 61.650 62.100 -0.023 0.000 1.051 220 T CB 1.874 70.728 68.868 -0.023 0.000 1.028 220 T HN 0.662 nan 8.240 nan 0.000 0.485 221 Q N 0.750 120.553 119.800 0.004 0.000 2.135 221 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 221 Q C 1.979 177.975 176.000 -0.008 0.000 0.981 221 Q CA 2.068 57.878 55.803 0.012 0.000 0.856 221 Q CB -0.402 28.351 28.738 0.025 0.000 0.902 221 Q HN 0.885 nan 8.270 nan 0.000 0.425 222 E N -0.091 120.097 120.200 -0.019 0.000 2.077 222 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 222 E C 0.618 177.187 176.600 -0.051 0.000 0.989 222 E CA 0.580 56.964 56.400 -0.027 0.000 0.800 222 E CB -0.022 29.662 29.700 -0.027 0.000 0.746 222 E HN 0.528 nan 8.360 nan 0.000 0.452 226 D N 1.891 122.304 120.400 0.021 0.000 2.117 226 D HA -0.185 4.454 4.640 -0.000 0.000 0.198 226 D C 1.748 178.058 176.300 0.017 0.000 0.982 226 D CA 1.601 55.616 54.000 0.025 0.000 0.828 226 D CB 0.043 40.847 40.800 0.007 0.000 0.967 226 D HN 0.471 nan 8.370 nan 0.000 0.464 227 E N 0.282 120.477 120.200 -0.008 0.000 2.150 227 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 227 E C 2.134 178.743 176.600 0.014 0.000 0.985 227 E CA 0.452 56.836 56.400 -0.027 0.000 0.814 227 E CB -0.031 29.631 29.700 -0.063 0.000 0.752 227 E HN 0.241 nan 8.360 nan 0.000 0.466 228 I N 0.251 120.858 120.570 0.062 0.000 2.439 228 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 228 I C 2.197 178.458 176.117 0.241 0.000 1.139 228 I CA 0.382 61.784 61.300 0.170 0.000 1.438 228 I CB 0.112 38.243 38.000 0.217 0.000 1.085 228 I HN 0.063 nan 8.210 nan 0.000 0.427 229 V N -0.061 119.949 119.914 0.160 0.000 2.358 229 V HA -0.327 3.792 4.120 -0.000 0.000 0.246 229 V C 2.534 178.651 176.094 0.039 0.000 1.047 229 V CA 1.844 64.179 62.300 0.057 0.000 1.035 229 V CB -0.379 31.460 31.823 0.026 0.000 0.658 229 V HN 0.645 nan 8.190 nan 0.000 0.452 230 C N -0.455 118.875 119.300 0.050 0.000 2.453 230 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 230 C C 2.821 177.868 174.990 0.094 0.000 1.262 230 C CA 1.442 60.484 59.018 0.039 0.000 1.718 230 C CB -1.124 26.618 27.740 0.003 0.000 2.031 230 C HN 0.737 nan 8.230 nan 0.000 0.480 231 H N 0.839 119.875 119.070 -0.058 0.000 2.353 231 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 231 H C 2.186 177.577 175.328 0.104 0.000 1.103 231 H CA 2.554 58.520 56.048 -0.137 0.000 1.293 231 H CB -0.792 28.677 29.762 -0.489 0.000 1.372 231 H HN 0.498 nan 8.280 nan 0.000 0.501 232 T N 0.504 115.250 114.554 0.320 0.000 2.708 232 T HA -0.131 4.218 4.350 -0.000 0.000 0.266 232 T C 2.261 177.087 174.700 0.209 0.000 1.037 232 T CA 1.636 63.940 62.100 0.340 0.000 1.146 232 T CB -0.087 68.888 68.868 0.179 0.000 0.865 232 T HN 0.335 nan 8.240 nan 0.000 0.435 233 R N 0.803 121.379 120.500 0.127 0.000 2.105 233 R HA -0.039 4.301 4.340 -0.000 0.000 0.239 233 R C 1.574 177.978 176.300 0.173 0.000 1.135 233 R CA 1.219 57.382 56.100 0.105 0.000 0.967 233 R CB -0.313 30.018 30.300 0.051 0.000 0.861 233 R HN 0.563 nan 8.270 nan 0.000 0.442 234 I N -4.484 116.188 120.570 0.170 0.000 3.569 234 I HA 0.436 4.606 4.170 -0.000 0.000 0.334 234 I C 0.980 177.173 176.117 0.126 0.000 1.570 234 I CA -0.225 61.156 61.300 0.135 0.000 1.082 234 I CB 1.098 39.103 38.000 0.008 0.000 1.323 234 I HN -0.168 nan 8.210 nan 0.000 0.489 235 A N 2.176 125.160 122.820 0.274 0.000 1.972 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 235 A C 1.956 179.702 177.584 0.270 0.000 1.169 235 A CA 1.724 53.949 52.037 0.313 0.000 0.635 235 A CB -0.944 18.278 19.000 0.369 0.000 0.810 235 A HN 0.879 nan 8.150 nan 0.000 0.446 236 W N 0.943 122.309 121.300 0.110 0.000 2.338 236 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 236 W C 1.259 177.825 176.519 0.080 0.000 1.212 236 W CA 1.512 58.909 57.345 0.087 0.000 1.264 236 W CB -0.780 28.708 29.460 0.046 0.000 1.142 236 W HN 0.302 nan 8.180 nan 0.000 0.512 237 K N 0.716 120.681 120.400 -0.724 0.000 2.211 237 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 237 K C 2.075 178.498 176.600 -0.295 0.000 1.050 237 K CA 1.553 57.335 56.287 -0.842 0.000 0.945 237 K CB -0.384 31.524 32.500 -0.986 0.000 0.732 237 K HN 0.232 nan 8.250 nan 0.000 0.451 238 E N 1.102 121.228 120.200 -0.123 0.000 2.077 238 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 238 E C 1.094 177.720 176.600 0.043 0.000 0.989 238 E CA 0.828 57.221 56.400 -0.011 0.000 0.800 238 E CB 0.244 30.005 29.700 0.100 0.000 0.746 238 E HN -0.017 nan 8.360 nan 0.000 0.452 239 V N 2.760 122.733 119.914 0.099 0.000 3.515 239 V HA -0.121 3.999 4.120 -0.000 0.000 0.298 239 V C 0.404 176.569 176.094 0.119 0.000 1.206 239 V CA 0.833 63.212 62.300 0.131 0.000 1.253 239 V CB -1.038 30.892 31.823 0.179 0.000 1.035 239 V HN 0.309 nan 8.190 nan 0.000 0.428 240 D N 0.912 121.303 120.400 -0.015 0.000 7.852 240 D HA -0.352 4.288 4.640 -0.000 0.000 0.201 240 D C 1.529 177.835 176.300 0.010 0.000 2.208 240 D CA 2.465 56.451 54.000 -0.024 0.000 0.351 240 D CB -0.392 40.367 40.800 -0.067 0.000 0.285 240 D HN 0.647 nan 8.370 nan 0.000 1.096 241 N N -0.752 117.967 118.700 0.032 0.000 2.333 241 N HA 0.089 4.829 4.740 -0.000 0.000 0.178 241 N C 1.573 177.125 175.510 0.069 0.000 1.018 241 N CA 0.312 53.390 53.050 0.046 0.000 0.882 241 N CB 0.271 38.791 38.487 0.056 0.000 0.984 241 N HN 0.189 nan 8.380 nan 0.000 0.434 242 L N -0.316 120.964 121.223 0.096 0.000 2.399 242 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 242 L C 1.677 178.599 176.870 0.087 0.000 1.261 242 L CA 1.042 55.953 54.840 0.120 0.000 2.863 242 L CB -0.754 41.412 42.059 0.178 0.000 2.728 242 L HN 0.334 nan 8.230 nan 0.000 1.097 243 T N -3.704 110.877 114.554 0.046 0.000 8.709 243 T HA -0.173 4.177 4.350 -0.000 0.000 0.337 243 T C 0.104 174.821 174.700 0.028 0.000 1.937 243 T CA 0.902 63.019 62.100 0.027 0.000 2.878 243 T CB -2.141 66.731 68.868 0.007 0.000 2.537 243 T HN 1.210 nan 8.240 nan 0.000 1.198 244 G N -0.804 108.033 108.800 0.062 0.000 2.489 244 G HA2 0.604 4.563 3.960 -0.000 0.000 0.305 244 G HA3 0.604 4.563 3.960 -0.000 0.000 0.305 244 G C -0.512 174.476 174.900 0.147 0.000 1.311 244 G CA 0.243 45.385 45.100 0.070 0.000 0.813 244 G HN 1.202 nan 8.290 nan 0.000 0.480 245 T N -1.398 113.256 114.554 0.168 0.000 2.910 245 T HA 0.756 5.105 4.350 -0.000 0.000 0.279 245 T C 0.848 175.721 174.700 0.288 0.000 0.989 245 T CA 0.245 62.493 62.100 0.246 0.000 0.968 245 T CB 1.202 70.211 68.868 0.234 0.000 1.135 245 T HN 1.848 nan 8.240 nan 0.000 0.562 246 A N 0.525 123.512 122.820 0.278 0.000 2.555 246 A HA 0.441 4.760 4.320 -0.000 0.000 0.233 246 A C 0.278 178.020 177.584 0.263 0.000 1.060 246 A CA 0.187 52.367 52.037 0.238 0.000 0.759 246 A CB -0.698 18.411 19.000 0.182 0.000 0.995 246 A HN 1.285 nan 8.150 nan 0.000 0.506 247 Y N -1.795 118.501 120.300 -0.006 0.000 2.449 247 Y HA 0.256 4.805 4.550 -0.000 0.000 0.283 247 Y C 1.249 177.093 175.900 -0.093 0.000 1.079 247 Y CA -0.197 57.846 58.100 -0.095 0.000 1.099 247 Y CB -0.284 38.054 38.460 -0.202 0.000 1.354 247 Y HN 0.380 nan 8.280 nan 0.000 0.569 248 F N 2.187 121.827 119.950 -0.517 0.000 2.069 248 F HA -0.113 4.413 4.527 -0.000 0.000 0.298 248 F C 2.698 178.445 175.800 -0.088 0.000 1.113 248 F CA 2.177 60.027 58.000 -0.250 0.000 1.214 248 F CB -0.400 38.416 39.000 -0.308 0.000 0.978 248 F HN 0.262 nan 8.300 nan 0.000 0.474 249 A N -0.176 122.716 122.820 0.120 0.000 1.929 249 A HA -0.020 4.299 4.320 -0.000 0.000 0.216 249 A C -0.402 177.212 177.584 0.049 0.000 1.176 249 A CA 1.044 53.122 52.037 0.068 0.000 0.628 249 A CB -1.886 17.138 19.000 0.039 0.000 0.816 249 A HN 0.206 nan 8.150 nan 0.000 0.444 250 P HA -0.112 nan 4.420 nan 0.000 0.218 250 P C 1.658 178.976 177.300 0.030 0.000 1.148 250 P CA 1.865 64.980 63.100 0.026 0.000 0.822 250 P CB -0.049 31.673 31.700 0.037 0.000 0.784 251 A N 0.131 122.985 122.820 0.058 0.000 1.872 251 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 251 A C 2.347 179.967 177.584 0.061 0.000 1.187 251 A CA 1.888 53.962 52.037 0.063 0.000 0.614 251 A CB -1.598 17.461 19.000 0.097 0.000 0.826 251 A HN 0.172 nan 8.150 nan 0.000 0.442 252 A N 0.009 122.872 122.820 0.071 0.000 1.940 252 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 252 A C 2.480 180.084 177.584 0.034 0.000 1.176 252 A CA 2.243 54.312 52.037 0.054 0.000 0.631 252 A CB -1.000 18.029 19.000 0.048 0.000 0.814 252 A HN 1.075 nan 8.150 nan 0.000 0.446 253 A N -0.201 122.633 122.820 0.023 0.000 1.902 253 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 253 A C 2.503 180.096 177.584 0.014 0.000 1.181 253 A CA 2.093 54.136 52.037 0.010 0.000 0.623 253 A CB -1.002 17.992 19.000 -0.011 0.000 0.818 253 A HN 1.102 nan 8.150 nan 0.000 0.443 254 A N -0.612 122.214 122.820 0.009 0.000 1.933 254 A HA 0.017 4.336 4.320 -0.000 0.000 0.218 254 A C 2.207 179.812 177.584 0.035 0.000 1.175 254 A CA 1.765 53.806 52.037 0.007 0.000 0.628 254 A CB -0.813 18.181 19.000 -0.009 0.000 0.814 254 A HN 0.386 nan 8.150 nan 0.000 0.444 255 V N 0.486 120.425 119.914 0.041 0.000 2.358 255 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 255 V C 2.454 178.583 176.094 0.058 0.000 1.047 255 V CA 1.994 64.325 62.300 0.052 0.000 1.035 255 V CB -0.586 31.265 31.823 0.046 0.000 0.658 255 V HN 0.420 nan 8.190 nan 0.000 0.452 256 K N -0.114 120.315 120.400 0.048 0.000 2.063 256 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 256 K C 2.057 178.702 176.600 0.075 0.000 1.048 256 K CA 1.701 58.018 56.287 0.050 0.000 0.928 256 K CB -0.573 31.949 32.500 0.036 0.000 0.713 256 K HN 0.446 nan 8.250 nan 0.000 0.442 257 M N 0.147 119.801 119.600 0.090 0.000 2.132 257 M HA -0.091 4.388 4.480 -0.000 0.000 0.263 257 M C 2.391 178.827 176.300 0.226 0.000 1.065 257 M CA 1.555 56.947 55.300 0.154 0.000 1.122 257 M CB -0.404 32.285 32.600 0.147 0.000 1.365 257 M HN 0.137 nan 8.290 nan 0.000 0.411 258 A N 0.304 123.235 122.820 0.185 0.000 1.902 258 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 258 A C 1.920 179.621 177.584 0.196 0.000 1.181 258 A CA 1.780 53.952 52.037 0.226 0.000 0.623 258 A CB -0.718 18.369 19.000 0.144 0.000 0.818 258 A HN 0.493 nan 8.150 nan 0.000 0.443 259 E N -0.351 119.922 120.200 0.121 0.000 2.070 259 E HA -0.190 4.159 4.350 -0.000 0.000 0.197 259 E C 2.311 178.950 176.600 0.065 0.000 1.004 259 E CA 1.159 57.606 56.400 0.079 0.000 0.805 259 E CB -0.309 29.422 29.700 0.051 0.000 0.744 259 E HN 0.620 nan 8.360 nan 0.000 0.451 260 A N 0.375 123.242 122.820 0.078 0.000 1.940 260 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 260 A C 2.024 179.613 177.584 0.008 0.000 1.176 260 A CA 1.657 53.719 52.037 0.043 0.000 0.631 260 A CB -0.731 18.305 19.000 0.061 0.000 0.814 260 A HN 0.457 nan 8.150 nan 0.000 0.446 261 Y N 0.152 120.397 120.300 -0.092 0.000 2.184 261 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 261 Y C 1.946 177.780 175.900 -0.110 0.000 1.129 261 Y CA 1.676 59.646 58.100 -0.216 0.000 1.144 261 Y CB -0.245 37.996 38.460 -0.365 0.000 0.995 261 Y HN 0.182 nan 8.280 nan 0.000 0.513 262 L N -0.032 121.176 121.223 -0.025 0.000 2.141 262 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 262 L C 1.699 178.497 176.870 -0.121 0.000 1.094 262 L CA 1.491 56.282 54.840 -0.081 0.000 0.763 262 L CB -0.321 41.775 42.059 0.062 0.000 0.908 262 L HN 0.102 nan 8.230 nan 0.000 0.437 263 K N -0.634 119.714 120.400 -0.086 0.000 2.372 263 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 263 K C -0.121 176.417 176.600 -0.102 0.000 1.022 263 K CA -0.043 56.198 56.287 -0.076 0.000 1.125 263 K CB 0.251 32.729 32.500 -0.037 0.000 0.855 263 K HN -0.012 nan 8.250 nan 0.000 0.524 264 D N 1.523 121.826 120.400 -0.161 0.000 2.697 264 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 264 D C 0.154 176.398 176.300 -0.093 0.000 1.167 264 D CA 0.750 54.653 54.000 -0.161 0.000 0.656 264 D CB -0.608 40.097 40.800 -0.159 0.000 1.025 264 D HN 0.207 nan 8.370 nan 0.000 0.419 265 K N 0.665 121.024 120.400 -0.069 0.000 2.283 265 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 265 K C 0.808 177.390 176.600 -0.031 0.000 1.048 265 K CA 0.764 57.027 56.287 -0.039 0.000 0.948 265 K CB 0.145 32.633 32.500 -0.020 0.000 0.742 265 K HN 0.150 nan 8.250 nan 0.000 0.458 266 K N -0.847 119.532 120.400 -0.035 0.000 3.071 266 K HA -0.180 4.139 4.320 -0.000 0.000 0.265 266 K C -0.494 176.102 176.600 -0.008 0.000 1.060 266 K CA 0.922 57.196 56.287 -0.021 0.000 0.767 266 K CB -2.724 29.764 32.500 -0.020 0.000 1.241 266 K HN 0.353 nan 8.250 nan 0.000 0.486 267 A N -0.006 122.814 122.820 -0.001 0.000 2.340 267 A HA 0.506 4.826 4.320 -0.000 0.000 0.268 267 A C 0.473 178.068 177.584 0.019 0.000 1.100 267 A CA -0.478 51.565 52.037 0.010 0.000 0.803 267 A CB 0.846 19.855 19.000 0.017 0.000 1.043 267 A HN 0.101 nan 8.150 nan 0.000 0.488 268 V N 2.646 122.571 119.914 0.019 0.000 2.385 268 V HA 0.367 4.487 4.120 -0.000 0.000 0.269 268 V C -0.337 175.775 176.094 0.030 0.000 1.043 268 V CA -0.151 62.163 62.300 0.023 0.000 0.906 268 V CB 0.793 32.629 31.823 0.020 0.000 0.995 268 V HN 0.551 nan 8.190 nan 0.000 0.467 269 V N 8.078 128.015 119.914 0.039 0.000 2.447 269 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 269 V C -2.348 173.772 176.094 0.042 0.000 1.021 269 V CA -1.727 60.600 62.300 0.045 0.000 0.850 269 V CB 2.366 34.228 31.823 0.066 0.000 1.005 269 V HN 0.694 nan 8.190 nan 0.000 0.426 270 P HA 0.311 nan 4.420 nan 0.000 0.271 270 P C -0.497 176.815 177.300 0.021 0.000 1.226 270 P CA 0.171 63.284 63.100 0.023 0.000 0.765 270 P CB 0.923 32.637 31.700 0.024 0.000 0.835 271 C N 0.224 119.538 119.300 0.023 0.000 3.320 271 C HA 0.582 5.042 4.460 -0.000 0.000 0.335 271 C C -0.007 175.009 174.990 0.044 0.000 1.430 271 C CA -0.874 58.160 59.018 0.027 0.000 1.271 271 C CB 1.227 29.001 27.740 0.056 0.000 1.609 271 C HN 0.470 nan 8.230 nan 0.000 0.457 272 S N 0.931 116.670 115.700 0.065 0.000 2.422 272 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 272 S C 0.042 174.806 174.600 0.273 0.000 1.163 272 S CA 0.515 58.796 58.200 0.136 0.000 1.054 272 S CB -0.638 62.633 63.200 0.118 0.000 0.967 272 S HN 1.810 nan 8.310 nan 0.000 0.499 273 A N 4.301 127.255 122.820 0.223 0.000 2.527 273 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 273 A C -1.070 176.395 177.584 -0.198 0.000 1.117 273 A CA -0.797 51.358 52.037 0.197 0.000 0.723 273 A CB 0.758 19.835 19.000 0.130 0.000 1.313 273 A HN 0.800 nan 8.150 nan 0.000 0.411 274 F N 1.527 121.070 119.950 -0.678 0.000 2.462 274 F HA 0.405 4.932 4.527 -0.000 0.000 0.360 274 F C 0.219 175.819 175.800 -0.333 0.000 1.134 274 F CA -0.098 57.371 58.000 -0.885 0.000 1.148 274 F CB 0.275 38.743 39.000 -0.886 0.000 1.147 274 F HN 0.565 nan 8.300 nan 0.000 0.550 275 C N 6.331 125.232 119.300 -0.665 0.000 2.255 275 C HA 0.627 5.087 4.460 -0.000 0.000 0.326 275 C C 0.088 174.807 174.990 -0.452 0.000 1.258 275 C CA -0.146 58.673 59.018 -0.332 0.000 1.676 275 C CB -0.966 26.687 27.740 -0.145 0.000 2.314 275 C HN 0.895 nan 8.230 nan 0.000 0.509 276 S N 4.576 120.129 115.700 -0.246 0.000 2.407 276 S HA 0.434 4.904 4.470 -0.000 0.000 0.166 276 S C -0.299 174.223 174.600 -0.130 0.000 1.445 276 S CA -0.471 57.599 58.200 -0.217 0.000 1.260 276 S CB -0.309 62.769 63.200 -0.202 0.000 1.401 276 S HN 0.864 nan 8.310 nan 0.000 0.379 277 N N 0.818 119.420 118.700 -0.163 0.000 3.157 277 N HA -0.021 4.718 4.740 -0.000 0.000 0.170 277 N C -1.364 173.735 175.510 -0.684 0.000 1.192 277 N CA 0.000 52.819 53.050 -0.386 0.000 2.570 277 N CB 0.006 38.201 38.487 -0.486 0.000 1.145 277 N HN 0.682 nan 8.380 nan 0.000 0.789 278 H N -0.854 118.195 119.070 -0.034 0.000 2.990 278 H HA 0.225 4.781 4.556 -0.000 0.000 0.343 278 H C -0.003 175.312 175.328 -0.022 0.000 1.270 278 H CA -0.258 55.724 56.048 -0.111 0.000 1.118 278 H CB 0.874 30.605 29.762 -0.051 0.000 1.861 278 H HN 0.010 nan 8.280 nan 0.000 0.544 279 Y N -0.138 120.210 120.300 0.079 0.000 4.236 279 Y HA -0.251 4.298 4.550 -0.000 0.000 0.220 279 Y C 1.492 177.389 175.900 -0.005 0.000 1.115 279 Y CA 1.329 59.446 58.100 0.029 0.000 1.811 279 Y CB -1.929 36.546 38.460 0.024 0.000 1.581 279 Y HN 1.143 nan 8.280 nan 0.000 0.643 280 G N -0.682 108.132 108.800 0.023 0.000 2.305 280 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.287 280 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.287 280 G C -0.054 174.853 174.900 0.012 0.000 1.036 280 G CA 0.330 45.433 45.100 0.005 0.000 0.887 280 G HN 1.363 nan 8.290 nan 0.000 0.505 281 V N -4.505 115.413 119.914 0.007 0.000 3.001 281 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 281 V C 0.303 176.355 176.094 -0.070 0.000 1.099 281 V CA -1.407 60.877 62.300 -0.026 0.000 0.989 281 V CB 2.092 33.895 31.823 -0.035 0.000 1.040 281 V HN 0.091 nan 8.190 nan 0.000 0.434 282 K N 1.834 122.182 120.400 -0.087 0.000 3.045 282 K HA 0.628 4.948 4.320 -0.000 0.000 0.211 282 K C 0.222 176.735 176.600 -0.145 0.000 1.141 282 K CA 0.315 56.543 56.287 -0.099 0.000 1.036 282 K CB 0.830 33.301 32.500 -0.047 0.000 0.851 282 K HN 1.466 nan 8.250 nan 0.000 0.462 286 Y N 6.888 127.186 120.300 -0.004 0.000 2.327 286 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 286 Y C 0.431 176.332 175.900 0.001 0.000 1.035 286 Y CA 0.070 58.204 58.100 0.057 0.000 1.165 286 Y CB 1.352 39.910 38.460 0.163 0.000 1.181 286 Y HN 0.505 nan 8.280 nan 0.000 0.494 287 M N 1.031 120.687 119.600 0.094 0.000 2.833 287 M HA 0.652 5.132 4.480 -0.000 0.000 0.270 287 M C -0.708 175.588 176.300 -0.006 0.000 1.209 287 M CA -1.158 54.163 55.300 0.035 0.000 0.826 287 M CB 1.294 33.875 32.600 -0.031 0.000 1.657 287 M HN 0.574 nan 8.290 nan 0.000 0.492 288 G N 1.483 110.267 108.800 -0.027 0.000 2.356 288 G HA2 0.526 4.486 3.960 -0.000 0.000 0.273 288 G HA3 0.526 4.486 3.960 -0.000 0.000 0.273 288 G C -0.388 174.427 174.900 -0.141 0.000 1.213 288 G CA -0.083 44.988 45.100 -0.048 0.000 0.955 288 G HN 1.202 nan 8.290 nan 0.000 0.454 289 V N 0.611 120.450 119.914 -0.126 0.000 3.159 289 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 289 V C -2.941 173.118 176.094 -0.058 0.000 1.190 289 V CA -3.039 59.149 62.300 -0.187 0.000 1.037 289 V CB 2.341 34.044 31.823 -0.200 0.000 1.060 289 V HN 0.422 nan 8.190 nan 0.000 0.437 290 P HA 0.421 nan 4.420 nan 0.000 0.282 290 P C -0.324 176.985 177.300 0.016 0.000 1.274 290 P CA 0.292 63.405 63.100 0.022 0.000 0.770 290 P CB 0.747 32.478 31.700 0.052 0.000 0.867 291 T N 0.850 115.418 114.554 0.024 0.000 2.940 291 T HA 0.686 5.036 4.350 -0.000 0.000 0.288 291 T C -0.165 174.553 174.700 0.030 0.000 1.045 291 T CA -0.912 61.204 62.100 0.027 0.000 1.018 291 T CB 0.995 69.900 68.868 0.063 0.000 1.151 291 T HN 0.082 nan 8.240 nan 0.000 0.529 292 I N 1.393 121.979 120.570 0.027 0.000 2.355 292 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 292 I C -0.658 175.476 176.117 0.028 0.000 0.999 292 I CA -0.904 60.409 61.300 0.022 0.000 1.163 292 I CB 1.233 39.239 38.000 0.010 0.000 1.316 292 I HN 0.516 nan 8.210 nan 0.000 0.454 293 I N 5.510 126.096 120.570 0.027 0.000 2.359 293 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 293 I C 0.643 176.736 176.117 -0.039 0.000 0.987 293 I CA 0.046 61.350 61.300 0.007 0.000 1.225 293 I CB 1.730 39.756 38.000 0.044 0.000 1.366 293 I HN 0.678 nan 8.210 nan 0.000 0.466 294 G N 4.220 112.970 108.800 -0.084 0.000 2.911 294 G HA2 0.244 4.204 3.960 -0.000 0.000 0.299 294 G HA3 0.244 4.204 3.960 -0.000 0.000 0.299 294 G C 0.217 174.957 174.900 -0.266 0.000 1.283 294 G CA -0.551 44.468 45.100 -0.135 0.000 0.805 294 G HN 0.608 nan 8.290 nan 0.000 0.548 295 K N -0.580 119.620 120.400 -0.334 0.000 2.360 295 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 295 K C 0.419 176.844 176.600 -0.291 0.000 1.046 295 K CA 1.159 57.123 56.287 -0.539 0.000 0.945 295 K CB 0.017 32.310 32.500 -0.346 0.000 0.750 295 K HN 0.211 nan 8.250 nan 0.000 0.464 296 N N 1.035 119.681 118.700 -0.089 0.000 2.273 296 N HA 0.104 4.844 4.740 -0.000 0.000 0.231 296 N C 0.569 176.140 175.510 0.102 0.000 1.134 296 N CA 0.773 53.851 53.050 0.047 0.000 0.856 296 N CB 1.131 39.635 38.487 0.028 0.000 1.068 296 N HN 0.509 nan 8.380 nan 0.000 0.510 297 G N 0.300 109.137 108.800 0.062 0.000 2.498 297 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 297 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 297 G C -0.461 174.420 174.900 -0.031 0.000 1.170 297 G CA -0.326 44.661 45.100 -0.187 0.000 0.944 297 G HN 0.059 nan 8.290 nan 0.000 0.567 298 V N 2.619 122.638 119.914 0.174 0.000 2.421 298 V HA 0.363 4.483 4.120 -0.000 0.000 0.271 298 V C 0.828 176.986 176.094 0.108 0.000 1.031 298 V CA 0.799 63.199 62.300 0.166 0.000 1.032 298 V CB 0.499 32.459 31.823 0.228 0.000 1.009 298 V HN 0.608 nan 8.190 nan 0.000 0.477 302 I N 1.665 122.157 120.570 -0.129 0.000 2.509 302 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 302 I C -0.392 175.554 176.117 -0.286 0.000 1.020 302 I CA -0.857 60.317 61.300 -0.210 0.000 1.088 302 I CB 1.697 39.509 38.000 -0.313 0.000 1.267 302 I HN 0.221 nan 8.210 nan 0.000 0.430 303 L N 4.700 125.855 121.223 -0.113 0.000 2.343 303 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 303 L C -0.118 176.759 176.870 0.013 0.000 1.056 303 L CA -0.607 54.202 54.840 -0.053 0.000 0.804 303 L CB 1.387 43.451 42.059 0.009 0.000 1.203 303 L HN 0.552 nan 8.230 nan 0.000 0.440 304 E N 2.282 122.465 120.200 -0.027 0.000 2.055 304 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 304 E C -0.765 175.829 176.600 -0.011 0.000 0.949 304 E CA -0.324 56.007 56.400 -0.115 0.000 0.775 304 E CB 1.046 30.658 29.700 -0.147 0.000 1.097 304 E HN 0.372 nan 8.360 nan 0.000 0.404 305 L N 2.274 123.570 121.223 0.121 0.000 2.464 305 L HA 0.155 4.495 4.340 -0.000 0.000 0.264 305 L C 0.343 177.255 176.870 0.070 0.000 1.199 305 L CA -0.139 54.781 54.840 0.133 0.000 0.818 305 L CB 0.531 42.723 42.059 0.222 0.000 1.102 305 L HN 0.513 nan 8.230 nan 0.000 0.473 306 D N 2.202 122.641 120.400 0.065 0.000 2.456 306 D HA 0.359 4.999 4.640 -0.000 0.000 0.219 306 D C -0.644 175.695 176.300 0.065 0.000 1.126 306 D CA -0.125 53.901 54.000 0.044 0.000 0.890 306 D CB 0.280 41.101 40.800 0.035 0.000 1.025 306 D HN 0.190 nan 8.370 nan 0.000 0.511 307 L N 2.350 123.613 121.223 0.068 0.000 2.343 307 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 307 L C 1.286 178.191 176.870 0.058 0.000 1.056 307 L CA -0.864 54.024 54.840 0.080 0.000 0.804 307 L CB 1.598 43.721 42.059 0.107 0.000 1.203 307 L HN 0.348 nan 8.230 nan 0.000 0.440 308 T N -1.584 113.005 114.554 0.058 0.000 2.788 308 T HA 0.264 4.614 4.350 -0.000 0.000 0.280 308 T C -2.015 172.711 174.700 0.042 0.000 0.984 308 T CA -1.610 60.518 62.100 0.046 0.000 0.972 308 T CB 1.245 70.141 68.868 0.047 0.000 1.039 308 T HN 0.313 nan 8.240 nan 0.000 0.530 309 P HA -0.038 nan 4.420 nan 0.000 0.215 309 P C 1.777 179.096 177.300 0.031 0.000 1.157 309 P CA 0.361 63.478 63.100 0.029 0.000 0.863 309 P CB -0.107 31.607 31.700 0.023 0.000 0.787 310 L N 0.244 121.486 121.223 0.031 0.000 2.079 310 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 310 L C 1.914 178.804 176.870 0.033 0.000 1.081 310 L CA 1.970 56.828 54.840 0.030 0.000 0.752 310 L CB -1.167 40.910 42.059 0.030 0.000 0.896 310 L HN -0.052 nan 8.230 nan 0.000 0.433 311 E N -0.973 119.252 120.200 0.042 0.000 2.107 311 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 311 E C 2.167 178.799 176.600 0.052 0.000 0.982 311 E CA 1.126 57.554 56.400 0.048 0.000 0.809 311 E CB -0.143 29.594 29.700 0.063 0.000 0.756 311 E HN 0.651 nan 8.360 nan 0.000 0.459 312 Q N 0.624 120.457 119.800 0.056 0.000 2.226 312 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 312 Q C 2.115 178.143 176.000 0.047 0.000 0.975 312 Q CA 0.945 56.785 55.803 0.062 0.000 0.866 312 Q CB 0.051 28.820 28.738 0.052 0.000 0.915 312 Q HN 0.063 nan 8.270 nan 0.000 0.440 313 K N 0.976 121.397 120.400 0.035 0.000 2.021 313 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 313 K C 1.953 178.567 176.600 0.022 0.000 1.047 313 K CA 0.711 57.014 56.287 0.026 0.000 0.943 313 K CB -0.040 32.473 32.500 0.022 0.000 0.725 313 K HN 0.181 nan 8.250 nan 0.000 0.439 314 L N 1.471 122.707 121.223 0.021 0.000 2.079 314 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 314 L C 2.573 179.449 176.870 0.010 0.000 1.081 314 L CA 0.522 55.369 54.840 0.012 0.000 0.752 314 L CB -0.482 41.582 42.059 0.008 0.000 0.896 314 L HN 0.222 nan 8.230 nan 0.000 0.433 315 L N 0.310 121.545 121.223 0.019 0.000 2.017 315 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 315 L C 2.419 179.298 176.870 0.015 0.000 1.073 315 L CA 2.179 57.028 54.840 0.015 0.000 0.745 315 L CB -1.313 40.771 42.059 0.042 0.000 0.894 315 L HN 0.149 nan 8.230 nan 0.000 0.432 316 G N -1.045 107.770 108.800 0.025 0.000 2.469 316 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.219 316 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.219 316 G C 1.431 176.338 174.900 0.012 0.000 1.150 316 G CA 0.947 46.059 45.100 0.021 0.000 0.763 316 G HN 0.578 nan 8.290 nan 0.000 0.561 317 E N 0.046 120.252 120.200 0.010 0.000 2.208 317 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 317 E C 2.593 179.195 176.600 0.002 0.000 0.988 317 E CA 0.708 57.111 56.400 0.007 0.000 0.828 317 E CB -0.031 29.673 29.700 0.006 0.000 0.763 317 E HN 0.413 nan 8.360 nan 0.000 0.478 318 S N 0.806 116.506 115.700 -0.001 0.000 2.357 318 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 318 S C 2.001 176.598 174.600 -0.004 0.000 1.031 318 S CA 0.588 58.784 58.200 -0.007 0.000 0.982 318 S CB -0.106 63.085 63.200 -0.015 0.000 0.853 318 S HN 0.168 nan 8.310 nan 0.000 0.458 319 I N 2.298 122.866 120.570 -0.002 0.000 2.248 319 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 319 I C 2.099 178.220 176.117 0.006 0.000 1.107 319 I CA 1.134 62.434 61.300 0.001 0.000 1.373 319 I CB -0.501 37.501 38.000 0.003 0.000 1.055 319 I HN 0.346 nan 8.210 nan 0.000 0.418 320 N N 0.671 119.375 118.700 0.006 0.000 2.142 320 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 320 N C 1.705 177.219 175.510 0.006 0.000 1.023 320 N CA 1.179 54.234 53.050 0.008 0.000 0.852 320 N CB -0.316 38.176 38.487 0.008 0.000 0.998 320 N HN 0.448 nan 8.380 nan 0.000 0.424 321 E N 0.566 120.766 120.200 0.002 0.000 2.049 321 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 321 E C 1.983 178.581 176.600 -0.004 0.000 1.007 321 E CA 1.142 57.540 56.400 -0.004 0.000 0.809 321 E CB -0.024 29.671 29.700 -0.009 0.000 0.749 321 E HN 0.047 nan 8.360 nan 0.000 0.450 322 V N 2.126 122.041 119.914 0.002 0.000 2.287 322 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 322 V C 1.950 178.055 176.094 0.019 0.000 1.053 322 V CA 1.868 64.174 62.300 0.011 0.000 1.027 322 V CB -0.571 31.266 31.823 0.023 0.000 0.646 322 V HN 0.283 nan 8.190 nan 0.000 0.447 323 N N -0.024 118.689 118.700 0.022 0.000 2.104 323 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 323 N C 1.908 177.431 175.510 0.022 0.000 1.024 323 N CA 1.999 55.066 53.050 0.028 0.000 0.853 323 N CB -0.621 37.881 38.487 0.026 0.000 1.008 323 N HN 0.481 nan 8.380 nan 0.000 0.424 324 T N 2.183 116.744 114.554 0.013 0.000 2.708 324 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 324 T C 1.940 176.640 174.700 -0.000 0.000 1.037 324 T CA 0.584 62.690 62.100 0.009 0.000 1.146 324 T CB -0.016 68.855 68.868 0.004 0.000 0.865 324 T HN 0.104 nan 8.240 nan 0.000 0.435 325 I N 1.236 121.796 120.570 -0.015 0.000 2.315 325 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 325 I C 2.717 178.814 176.117 -0.033 0.000 1.117 325 I CA 1.027 62.301 61.300 -0.045 0.000 1.404 325 I CB -1.468 36.493 38.000 -0.064 0.000 1.071 325 I HN 0.237 nan 8.210 nan 0.000 0.419 326 S N 0.706 116.405 115.700 -0.003 0.000 2.370 326 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 326 S C 2.023 176.641 174.600 0.031 0.000 1.033 326 S CA 1.434 59.646 58.200 0.019 0.000 1.011 326 S CB -0.019 63.209 63.200 0.047 0.000 0.852 326 S HN 0.389 nan 8.310 nan 0.000 0.457 327 K N 0.270 120.690 120.400 0.033 0.000 2.057 327 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 327 K C 2.034 178.665 176.600 0.052 0.000 1.050 327 K CA 1.299 57.611 56.287 0.042 0.000 0.935 327 K CB -0.378 32.145 32.500 0.037 0.000 0.715 327 K HN 0.232 nan 8.250 nan 0.000 0.439 328 V N 1.856 121.796 119.914 0.043 0.000 2.324 328 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 328 V C 2.201 178.377 176.094 0.137 0.000 1.060 328 V CA 1.574 63.921 62.300 0.078 0.000 1.042 328 V CB -0.388 31.452 31.823 0.028 0.000 0.650 328 V HN 0.278 nan 8.190 nan 0.000 0.450 329 L N 0.237 121.499 121.223 0.066 0.000 2.056 329 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 329 L C 2.026 178.960 176.870 0.108 0.000 1.078 329 L CA 1.987 56.883 54.840 0.093 0.000 0.749 329 L CB -0.910 41.130 42.059 -0.031 0.000 0.901 329 L HN 0.289 nan 8.230 nan 0.000 0.433 330 D N -0.029 120.416 120.400 0.074 0.000 2.309 330 D HA -0.117 4.522 4.640 -0.000 0.000 0.212 330 D C 0.546 176.884 176.300 0.064 0.000 0.968 330 D CA 0.802 54.841 54.000 0.066 0.000 0.882 330 D CB -0.146 40.690 40.800 0.060 0.000 0.918 330 D HN 0.447 nan 8.370 nan 0.000 0.503 331 N N 0.172 118.921 118.700 0.082 0.000 2.467 331 N HA 0.234 4.974 4.740 -0.000 0.000 0.278 331 N C -0.489 175.051 175.510 0.050 0.000 1.306 331 N CA -0.127 52.958 53.050 0.058 0.000 0.905 331 N CB 0.962 39.483 38.487 0.057 0.000 1.236 331 N HN -0.031 nan 8.380 nan 0.000 0.509 332 A N 1.567 124.421 122.820 0.056 0.000 2.322 332 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 332 A C -1.077 176.402 177.584 -0.177 0.000 1.094 332 A CA -0.774 51.215 52.037 -0.079 0.000 0.807 332 A CB -0.094 18.932 19.000 0.044 0.000 1.047 332 A HN 0.156 nan 8.150 nan 0.000 0.487 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 62.964 63.100 -0.227 0.000 0.800 333 P CB 0.000 31.517 31.700 -0.304 0.000 0.726