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 3a3e_1_B DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVFXXXXXXX XXXXXXXXXX XXXPPAAANI DATA SEQUENCE DNNCFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.269 176.300 -0.052 0.000 1.140 27 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 27 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 28 I N 1.794 122.183 120.570 -0.302 0.000 2.836 28 I HA 0.032 4.155 4.170 -0.078 0.000 0.285 28 I C 0.676 176.731 176.117 -0.103 0.000 1.174 28 I CA -0.016 61.168 61.300 -0.193 0.000 1.405 28 I CB 0.324 38.142 38.000 -0.305 0.000 1.385 28 I HN 0.524 nan 8.210 nan 0.000 0.594 29 N N 4.878 123.535 118.700 -0.072 0.000 2.767 29 N HA 0.123 4.816 4.740 -0.078 0.000 0.238 29 N C 0.536 175.969 175.510 -0.128 0.000 1.083 29 N CA -0.079 52.931 53.050 -0.065 0.000 0.964 29 N CB 1.139 39.606 38.487 -0.034 0.000 1.252 29 N HN 0.377 nan 8.380 nan 0.000 0.512 30 V N 1.978 121.782 119.914 -0.184 0.000 2.488 30 V HA -0.141 3.932 4.120 -0.078 0.000 0.246 30 V C 2.386 178.191 176.094 -0.482 0.000 1.046 30 V CA 1.294 63.396 62.300 -0.329 0.000 1.053 30 V CB -0.514 31.073 31.823 -0.394 0.000 0.679 30 V HN 0.606 nan 8.190 nan 0.000 0.458 31 S N 0.295 115.709 115.700 -0.476 0.000 2.365 31 S HA -0.316 4.107 4.470 -0.078 0.000 0.225 31 S C 1.784 176.295 174.600 -0.148 0.000 1.039 31 S CA 2.296 60.307 58.200 -0.316 0.000 1.033 31 S CB -0.516 62.695 63.200 0.019 0.000 0.887 31 S HN 0.636 nan 8.310 nan 0.000 0.447 32 D N 1.057 121.401 120.400 -0.094 0.000 2.126 32 D HA -0.131 4.462 4.640 -0.078 0.000 0.190 32 D C 1.909 178.184 176.300 -0.043 0.000 1.001 32 D CA 1.603 55.571 54.000 -0.054 0.000 0.841 32 D CB -0.522 40.251 40.800 -0.046 0.000 0.949 32 D HN 0.457 nan 8.370 nan 0.000 0.446 33 L N 0.204 121.394 121.223 -0.055 0.000 2.046 33 L HA -0.138 4.155 4.340 -0.078 0.000 0.208 33 L C 2.554 179.532 176.870 0.179 0.000 1.077 33 L CA 1.619 56.494 54.840 0.059 0.000 0.747 33 L CB -1.126 40.932 42.059 -0.002 0.000 0.896 33 L HN 0.136 nan 8.230 nan 0.000 0.432 34 T N -3.816 110.769 114.554 0.052 0.000 3.007 34 T HA -0.159 4.144 4.350 -0.078 0.000 0.270 34 T C 1.773 176.452 174.700 -0.034 0.000 1.107 34 T CA 0.499 62.567 62.100 -0.053 0.000 1.118 34 T CB -0.274 68.525 68.868 -0.115 0.000 0.889 34 T HN 0.255 nan 8.240 nan 0.000 0.506 35 Q N 1.751 121.546 119.800 -0.008 0.000 2.389 35 Q HA -0.146 4.146 4.340 -0.078 0.000 0.213 35 Q C 1.915 177.913 176.000 -0.004 0.000 0.989 35 Q CA 1.489 57.290 55.803 -0.004 0.000 0.891 35 Q CB -0.230 28.508 28.738 0.000 0.000 0.923 35 Q HN 0.873 nan 8.270 nan 0.000 0.455 36 K N -1.322 119.086 120.400 0.013 0.000 2.447 36 K HA 0.252 4.525 4.320 -0.078 0.000 0.205 36 K C 0.409 177.004 176.600 -0.008 0.000 1.059 36 K CA -0.186 56.108 56.287 0.011 0.000 1.065 36 K CB 0.392 32.916 32.500 0.041 0.000 0.885 36 K HN 0.002 nan 8.250 nan 0.000 0.545 37 L N 2.717 123.903 121.223 -0.062 0.000 2.453 37 L HA 0.268 4.561 4.340 -0.078 0.000 0.261 37 L C -2.080 174.688 176.870 -0.171 0.000 1.179 37 L CA -2.145 52.620 54.840 -0.124 0.000 0.813 37 L CB 0.233 42.154 42.059 -0.232 0.000 1.110 37 L HN -0.053 nan 8.230 nan 0.000 0.466 38 P HA -0.030 nan 4.420 nan 0.000 0.267 38 P C -0.559 176.613 177.300 -0.214 0.000 1.200 38 P CA -0.226 62.688 63.100 -0.310 0.000 0.772 38 P CB 0.362 31.732 31.700 -0.551 0.000 0.855 39 E N 1.319 121.433 120.200 -0.143 0.000 2.534 39 E HA 0.024 4.327 4.350 -0.078 0.000 0.264 39 E C 1.172 177.714 176.600 -0.096 0.000 0.981 39 E CA 1.205 57.547 56.400 -0.096 0.000 0.948 39 E CB -0.367 29.293 29.700 -0.068 0.000 0.934 39 E HN 0.791 nan 8.360 nan 0.000 0.459 40 G N 2.921 111.683 108.800 -0.062 0.000 2.184 40 G HA2 -0.321 3.592 3.960 -0.078 0.000 0.264 40 G HA3 -0.321 3.592 3.960 -0.078 0.000 0.264 40 G C 0.168 175.043 174.900 -0.041 0.000 0.975 40 G CA 0.614 45.686 45.100 -0.045 0.000 0.642 40 G HN 0.738 nan 8.290 nan 0.000 0.536 41 S N -0.833 114.830 115.700 -0.061 0.000 2.693 41 S HA 0.711 5.134 4.470 -0.078 0.000 0.276 41 S C -0.293 174.316 174.600 0.015 0.000 1.192 41 S CA -0.368 57.819 58.200 -0.023 0.000 0.994 41 S CB 2.235 65.408 63.200 -0.045 0.000 1.012 41 S HN 0.511 nan 8.310 nan 0.000 0.550 42 N N -0.531 118.201 118.700 0.052 0.000 2.284 42 N HA 0.674 5.367 4.740 -0.078 0.000 0.300 42 N C -1.329 174.253 175.510 0.120 0.000 1.047 42 N CA -0.424 52.674 53.050 0.079 0.000 0.821 42 N CB 1.948 40.474 38.487 0.064 0.000 1.337 42 N HN 0.981 nan 8.380 nan 0.000 0.482 43 A N 1.134 124.067 122.820 0.188 0.000 2.355 43 A HA 0.828 5.101 4.320 -0.078 0.000 0.324 43 A C -0.187 177.585 177.584 0.313 0.000 1.117 43 A CA -0.565 51.612 52.037 0.233 0.000 0.785 43 A CB 1.103 20.197 19.000 0.156 0.000 1.254 43 A HN 0.630 nan 8.150 nan 0.000 0.453 44 G N 0.237 109.215 108.800 0.297 0.000 2.644 44 G HA2 0.569 4.482 3.960 -0.078 0.000 0.300 44 G HA3 0.569 4.482 3.960 -0.078 0.000 0.300 44 G C -1.384 173.633 174.900 0.196 0.000 1.395 44 G CA -0.337 44.915 45.100 0.252 0.000 0.964 44 G HN 0.908 nan 8.290 nan 0.000 0.511 45 V N 3.842 123.876 119.914 0.201 0.000 2.686 45 V HA 0.642 4.714 4.120 -0.078 0.000 0.306 45 V C -0.543 175.595 176.094 0.073 0.000 1.065 45 V CA -0.737 61.636 62.300 0.123 0.000 0.894 45 V CB 1.849 33.762 31.823 0.150 0.000 1.004 45 V HN 0.781 nan 8.190 nan 0.000 0.424 46 I N 3.137 123.718 120.570 0.019 0.000 2.775 46 I HA 0.855 4.978 4.170 -0.078 0.000 0.295 46 I C -1.042 175.085 176.117 0.018 0.000 1.287 46 I CA -0.475 60.829 61.300 0.006 0.000 1.029 46 I CB 2.180 40.175 38.000 -0.010 0.000 1.282 46 I HN 0.785 nan 8.210 nan 0.000 0.426 47 A N 7.060 129.883 122.820 0.005 0.000 2.427 47 A HA 0.637 4.909 4.320 -0.078 0.000 0.298 47 A C -1.587 176.002 177.584 0.008 0.000 1.036 47 A CA -0.666 51.392 52.037 0.037 0.000 0.701 47 A CB 1.853 20.880 19.000 0.044 0.000 1.250 47 A HN 0.613 nan 8.150 nan 0.000 0.412 48 K N 2.181 122.598 120.400 0.028 0.000 2.345 48 K HA 0.265 4.538 4.320 -0.078 0.000 0.255 48 K C -1.105 175.527 176.600 0.053 0.000 0.934 48 K CA -0.664 55.639 56.287 0.027 0.000 0.801 48 K CB 1.172 33.685 32.500 0.022 0.000 1.137 48 K HN 0.745 nan 8.250 nan 0.000 0.424 49 N N 6.405 125.138 118.700 0.054 0.000 2.415 49 N HA 0.056 4.749 4.740 -0.078 0.000 0.250 49 N C 1.116 176.659 175.510 0.055 0.000 1.127 49 N CA -0.047 53.043 53.050 0.066 0.000 0.945 49 N CB 0.335 38.866 38.487 0.074 0.000 1.196 49 N HN 0.667 nan 8.380 nan 0.000 0.499 50 I N 2.165 122.771 120.570 0.060 0.000 2.264 50 I HA -0.290 3.833 4.170 -0.078 0.000 0.248 50 I C 1.796 177.932 176.117 0.032 0.000 1.111 50 I CA 0.763 62.092 61.300 0.048 0.000 1.382 50 I CB -0.243 37.789 38.000 0.053 0.000 1.060 50 I HN 0.547 nan 8.210 nan 0.000 0.418 51 N N 0.839 119.557 118.700 0.030 0.000 2.080 51 N HA -0.163 4.530 4.740 -0.078 0.000 0.189 51 N C 1.697 177.219 175.510 0.019 0.000 1.036 51 N CA 1.161 54.222 53.050 0.018 0.000 0.846 51 N CB -0.152 38.344 38.487 0.014 0.000 1.015 51 N HN 0.399 nan 8.380 nan 0.000 0.423 52 Q N 1.057 120.872 119.800 0.026 0.000 2.488 52 Q HA -0.039 4.254 4.340 -0.078 0.000 0.211 52 Q C -0.118 175.899 176.000 0.028 0.000 0.967 52 Q CA 0.054 55.873 55.803 0.026 0.000 0.926 52 Q CB -0.851 27.908 28.738 0.035 0.000 0.992 52 Q HN 0.387 nan 8.270 nan 0.000 0.506 53 N N 0.972 119.689 118.700 0.029 0.000 2.714 53 N HA -0.242 4.451 4.740 -0.078 0.000 0.253 53 N C -1.060 174.468 175.510 0.030 0.000 1.024 53 N CA 0.713 53.779 53.050 0.028 0.000 0.726 53 N CB -0.636 37.864 38.487 0.022 0.000 0.908 53 N HN 0.166 nan 8.380 nan 0.000 0.542 54 Q N 0.473 120.295 119.800 0.037 0.000 2.271 54 Q HA 0.498 4.791 4.340 -0.078 0.000 0.268 54 Q C -1.020 175.000 176.000 0.033 0.000 1.021 54 Q CA -0.776 55.051 55.803 0.040 0.000 0.802 54 Q CB 0.881 29.653 28.738 0.056 0.000 1.282 54 Q HN 0.294 nan 8.270 nan 0.000 0.431 55 I N 6.343 126.924 120.570 0.019 0.000 2.517 55 I HA 0.058 4.181 4.170 -0.078 0.000 0.285 55 I C 1.082 177.183 176.117 -0.027 0.000 1.106 55 I CA 0.472 61.770 61.300 -0.003 0.000 1.402 55 I CB 0.225 38.222 38.000 -0.005 0.000 1.399 55 I HN 0.855 nan 8.210 nan 0.000 0.535 56 I N 2.821 123.338 120.570 -0.088 0.000 4.082 56 I HA 0.590 4.713 4.170 -0.078 0.000 0.337 56 I C 0.452 176.354 176.117 -0.357 0.000 1.352 56 I CA -0.123 61.022 61.300 -0.259 0.000 1.097 56 I CB 0.621 38.411 38.000 -0.350 0.000 1.048 56 I HN 0.460 nan 8.210 nan 0.000 0.393 57 A N 1.041 123.750 122.820 -0.184 0.000 2.547 57 A HA 0.691 4.964 4.320 -0.078 0.000 0.297 57 A C -1.853 175.706 177.584 -0.042 0.000 1.056 57 A CA -0.311 51.644 52.037 -0.138 0.000 0.688 57 A CB 1.525 20.422 19.000 -0.171 0.000 1.282 57 A HN 0.196 nan 8.150 nan 0.000 0.400 58 D N 0.689 121.096 120.400 0.011 0.000 2.362 58 D HA 0.336 4.929 4.640 -0.078 0.000 0.232 58 D C -2.192 174.178 176.300 0.116 0.000 1.329 58 D CA 0.211 54.238 54.000 0.045 0.000 0.944 58 D CB 0.541 41.350 40.800 0.014 0.000 1.471 58 D HN 0.460 nan 8.370 nan 0.000 0.533 59 Y N 3.318 123.609 120.300 -0.015 0.000 2.354 59 Y HA 0.286 4.789 4.550 -0.079 0.000 0.330 59 Y C 0.305 176.214 175.900 0.015 0.000 1.011 59 Y CA -0.756 57.345 58.100 0.002 0.000 1.099 59 Y CB 0.909 39.377 38.460 0.012 0.000 1.179 59 Y HN 0.192 nan 8.280 nan 0.000 0.442 60 N N 2.852 121.298 118.700 -0.422 0.000 2.677 60 N HA -0.232 4.461 4.740 -0.078 0.000 0.249 60 N C 1.275 176.739 175.510 -0.077 0.000 1.073 60 N CA 1.231 54.123 53.050 -0.263 0.000 0.737 60 N CB -0.907 37.408 38.487 -0.287 0.000 0.999 60 N HN 1.028 nan 8.380 nan 0.000 0.543 61 G N -1.151 107.622 108.800 -0.044 0.000 2.516 61 G HA2 -0.202 3.711 3.960 -0.078 0.000 0.221 61 G HA3 -0.202 3.711 3.960 -0.078 0.000 0.221 61 G C 1.332 176.224 174.900 -0.013 0.000 1.107 61 G CA 1.138 46.235 45.100 -0.006 0.000 0.747 61 G HN 0.428 nan 8.290 nan 0.000 0.567 62 S N -0.867 114.801 115.700 -0.054 0.000 2.603 62 S HA 0.182 4.605 4.470 -0.078 0.000 0.232 62 S C 0.836 175.333 174.600 -0.172 0.000 1.016 62 S CA -0.283 57.856 58.200 -0.101 0.000 0.976 62 S CB 0.406 63.536 63.200 -0.118 0.000 0.921 62 S HN 0.291 nan 8.310 nan 0.000 0.516 63 T N 2.809 117.305 114.554 -0.097 0.000 2.919 63 T HA 0.297 4.600 4.350 -0.078 0.000 0.302 63 T C -0.336 174.389 174.700 0.042 0.000 1.031 63 T CA 0.116 62.165 62.100 -0.086 0.000 1.127 63 T CB 0.064 68.921 68.868 -0.018 0.000 0.952 63 T HN 0.016 nan 8.240 nan 0.000 0.540 64 F N 3.233 123.223 119.950 0.067 0.000 2.443 64 F HA 0.460 4.940 4.527 -0.078 0.000 0.353 64 F C 0.737 176.564 175.800 0.045 0.000 1.101 64 F CA -0.686 57.357 58.000 0.071 0.000 1.226 64 F CB 0.069 39.094 39.000 0.041 0.000 1.140 64 F HN 0.349 nan 8.300 nan 0.000 0.557 65 M N 2.879 122.615 119.600 0.228 0.000 2.716 65 M HA 0.417 4.850 4.480 -0.078 0.000 0.278 65 M C -1.268 174.931 176.300 -0.168 0.000 1.281 65 M CA -1.002 54.313 55.300 0.026 0.000 0.814 65 M CB 2.079 34.709 32.600 0.050 0.000 1.719 65 M HN 0.139 nan 8.290 nan 0.000 0.457 66 L N 3.337 124.423 121.223 -0.228 0.000 2.369 66 L HA 0.201 4.494 4.340 -0.078 0.000 0.279 66 L C -1.449 175.105 176.870 -0.527 0.000 1.108 66 L CA -1.213 53.461 54.840 -0.276 0.000 0.852 66 L CB 0.384 42.330 42.059 -0.188 0.000 1.169 66 L HN 0.424 nan 8.230 nan 0.000 0.452 67 P HA -0.060 nan 4.420 nan 0.000 0.227 67 P C 0.851 178.022 177.300 -0.216 0.000 1.161 67 P CA 1.064 63.826 63.100 -0.563 0.000 0.788 67 P CB 0.534 32.133 31.700 -0.169 0.000 0.822 68 A N 0.557 123.274 122.820 -0.172 0.000 5.584 68 A HA -0.265 4.008 4.320 -0.078 0.000 0.303 68 A C 1.751 179.296 177.584 -0.066 0.000 1.923 68 A CA 1.877 53.847 52.037 -0.112 0.000 0.717 68 A CB -2.411 16.523 19.000 -0.109 0.000 1.281 68 A HN 0.213 nan 8.150 nan 0.000 0.379 69 S N 0.420 116.092 115.700 -0.046 0.000 2.607 69 S HA 0.090 4.513 4.470 -0.078 0.000 0.224 69 S C 1.780 176.364 174.600 -0.027 0.000 0.969 69 S CA 1.578 59.756 58.200 -0.037 0.000 0.927 69 S CB -0.690 62.489 63.200 -0.035 0.000 0.772 69 S HN 1.477 nan 8.310 nan 0.000 0.533 70 T N -0.597 113.960 114.554 0.006 0.000 3.035 70 T HA -0.075 4.228 4.350 -0.078 0.000 0.268 70 T C 1.623 176.268 174.700 -0.093 0.000 1.109 70 T CA 0.858 62.960 62.100 0.003 0.000 1.119 70 T CB -0.304 68.655 68.868 0.152 0.000 0.900 70 T HN 0.264 nan 8.240 nan 0.000 0.503 71 Q N 1.659 121.439 119.800 -0.034 0.000 2.217 71 Q HA -0.166 4.127 4.340 -0.078 0.000 0.209 71 Q C 2.041 178.036 176.000 -0.008 0.000 0.988 71 Q CA 1.778 57.595 55.803 0.022 0.000 0.878 71 Q CB -0.422 28.362 28.738 0.075 0.000 0.909 71 Q HN 0.637 nan 8.270 nan 0.000 0.424 72 K N -1.038 119.338 120.400 -0.040 0.000 2.209 72 K HA -0.100 4.173 4.320 -0.078 0.000 0.204 72 K C 1.864 178.440 176.600 -0.040 0.000 1.048 72 K CA 1.136 57.414 56.287 -0.014 0.000 0.940 72 K CB -0.102 32.376 32.500 -0.037 0.000 0.729 72 K HN 0.046 nan 8.250 nan 0.000 0.451 73 V N 1.013 120.837 119.914 -0.150 0.000 2.277 73 V HA -0.311 3.762 4.120 -0.078 0.000 0.253 73 V C 1.921 178.011 176.094 -0.007 0.000 1.067 73 V CA 1.950 64.164 62.300 -0.144 0.000 1.047 73 V CB -0.636 31.036 31.823 -0.252 0.000 0.649 73 V HN 0.178 nan 8.190 nan 0.000 0.447 74 F N 0.491 120.522 119.950 0.134 0.000 2.186 74 F HA -0.106 4.375 4.527 -0.078 0.000 0.299 74 F C 2.588 178.472 175.800 0.140 0.000 1.090 74 F CA 1.636 59.733 58.000 0.162 0.000 1.307 74 F CB -1.643 37.478 39.000 0.202 0.000 1.019 74 F HN 0.089 nan 8.300 nan 0.000 0.489 75 T N 0.053 114.801 114.554 0.324 0.000 2.777 75 T HA -0.101 4.202 4.350 -0.078 0.000 0.266 75 T C 2.353 177.149 174.700 0.159 0.000 1.040 75 T CA 1.157 63.410 62.100 0.256 0.000 1.141 75 T CB -0.722 68.289 68.868 0.238 0.000 0.868 75 T HN 0.247 nan 8.240 nan 0.000 0.444 76 A N 1.384 124.278 122.820 0.123 0.000 1.859 76 A HA -0.149 4.124 4.320 -0.078 0.000 0.218 76 A C 2.580 180.232 177.584 0.114 0.000 1.209 76 A CA 2.034 54.126 52.037 0.092 0.000 0.639 76 A CB -1.280 17.753 19.000 0.055 0.000 0.835 76 A HN 0.345 nan 8.150 nan 0.000 0.450 77 V N -0.376 119.634 119.914 0.161 0.000 2.407 77 V HA -0.198 3.875 4.120 -0.078 0.000 0.248 77 V C 2.993 179.156 176.094 0.115 0.000 1.055 77 V CA 1.909 64.318 62.300 0.181 0.000 1.049 77 V CB -1.203 30.772 31.823 0.254 0.000 0.662 77 V HN 0.666 nan 8.190 nan 0.000 0.455 78 A N -0.034 122.843 122.820 0.095 0.000 1.898 78 A HA -0.029 4.244 4.320 -0.078 0.000 0.216 78 A C 2.442 179.992 177.584 -0.058 0.000 1.181 78 A CA 1.803 53.837 52.037 -0.004 0.000 0.620 78 A CB -0.708 18.279 19.000 -0.022 0.000 0.819 78 A HN 0.533 nan 8.150 nan 0.000 0.442 79 A N 0.069 122.871 122.820 -0.031 0.000 1.851 79 A HA -0.205 4.068 4.320 -0.078 0.000 0.216 79 A C 2.094 179.635 177.584 -0.072 0.000 1.195 79 A CA 2.018 54.000 52.037 -0.093 0.000 0.622 79 A CB -0.535 18.428 19.000 -0.061 0.000 0.831 79 A HN 0.325 nan 8.150 nan 0.000 0.444 80 K N -0.398 120.002 120.400 -0.000 0.000 2.071 80 K HA -0.221 4.052 4.320 -0.078 0.000 0.217 80 K C 1.906 178.512 176.600 0.010 0.000 1.054 80 K CA 1.965 58.267 56.287 0.026 0.000 0.937 80 K CB -0.921 31.619 32.500 0.067 0.000 0.719 80 K HN 0.598 nan 8.250 nan 0.000 0.454 81 L N -0.594 120.630 121.223 0.002 0.000 2.095 81 L HA -0.066 4.227 4.340 -0.078 0.000 0.204 81 L C 2.425 179.271 176.870 -0.041 0.000 1.080 81 L CA 1.157 55.995 54.840 -0.003 0.000 0.759 81 L CB -0.317 41.739 42.059 -0.004 0.000 0.914 81 L HN 0.107 nan 8.230 nan 0.000 0.439 82 A N -0.961 121.794 122.820 -0.108 0.000 2.095 82 A HA 0.147 4.420 4.320 -0.078 0.000 0.212 82 A C 2.045 179.574 177.584 -0.092 0.000 1.162 82 A CA 0.595 52.562 52.037 -0.117 0.000 0.753 82 A CB -0.042 18.800 19.000 -0.263 0.000 0.840 82 A HN 0.320 nan 8.150 nan 0.000 0.468 83 L N -1.864 119.275 121.223 -0.141 0.000 2.445 83 L HA 0.410 4.703 4.340 -0.078 0.000 0.207 83 L C 1.292 178.148 176.870 -0.024 0.000 1.053 83 L CA 0.530 55.257 54.840 -0.188 0.000 0.841 83 L CB -0.388 41.319 42.059 -0.587 0.000 1.074 83 L HN 0.533 nan 8.230 nan 0.000 0.479 84 G N 0.526 109.324 108.800 -0.004 0.000 2.746 84 G HA2 -0.233 3.680 3.960 -0.078 0.000 0.685 84 G HA3 -0.233 3.680 3.960 -0.078 0.000 0.685 84 G C -0.427 174.529 174.900 0.093 0.000 1.350 84 G CA -0.118 45.012 45.100 0.050 0.000 0.837 84 G HN 0.137 nan 8.290 nan 0.000 0.564 85 D N 0.141 120.596 120.400 0.091 0.000 2.178 85 D HA 0.003 4.595 4.640 -0.078 0.000 0.202 85 D C 2.523 178.882 176.300 0.100 0.000 0.974 85 D CA 1.589 55.649 54.000 0.101 0.000 0.841 85 D CB -0.040 40.817 40.800 0.095 0.000 0.953 85 D HN 0.496 nan 8.370 nan 0.000 0.478 86 Q N -0.511 119.342 119.800 0.088 0.000 2.488 86 Q HA 0.051 4.344 4.340 -0.078 0.000 0.211 86 Q C 0.259 176.300 176.000 0.068 0.000 0.967 86 Q CA -0.048 55.793 55.803 0.063 0.000 0.926 86 Q CB -0.261 28.506 28.738 0.048 0.000 0.992 86 Q HN 0.346 nan 8.270 nan 0.000 0.506 87 F N 1.144 121.075 119.950 -0.032 0.000 2.506 87 F HA 0.151 4.630 4.527 -0.080 0.000 0.351 87 F C -0.049 175.696 175.800 -0.093 0.000 1.136 87 F CA 0.171 58.128 58.000 -0.071 0.000 1.298 87 F CB 0.478 39.419 39.000 -0.098 0.000 1.145 87 F HN -0.105 nan 8.300 nan 0.000 0.593 88 Q N 3.966 123.021 119.800 -1.242 0.000 2.391 88 Q HA 0.313 4.606 4.340 -0.078 0.000 0.279 88 Q C -1.620 173.691 176.000 -1.148 0.000 1.028 88 Q CA -0.931 54.313 55.803 -0.931 0.000 0.836 88 Q CB 2.355 30.863 28.738 -0.382 0.000 1.414 88 Q HN 0.611 nan 8.270 nan 0.000 0.397 89 F N 1.428 121.060 119.950 -0.529 0.000 2.443 89 F HA 0.177 4.659 4.527 -0.076 0.000 0.353 89 F C 0.611 176.304 175.800 -0.178 0.000 1.101 89 F CA 0.135 57.970 58.000 -0.276 0.000 1.226 89 F CB 0.782 39.755 39.000 -0.045 0.000 1.140 89 F HN 0.364 nan 8.300 nan 0.000 0.557 90 E N 2.095 122.352 120.200 0.095 0.000 2.155 90 E HA 0.312 4.615 4.350 -0.078 0.000 0.264 90 E C -1.346 175.288 176.600 0.058 0.000 0.886 90 E CA -0.546 55.870 56.400 0.027 0.000 0.752 90 E CB 1.101 30.783 29.700 -0.030 0.000 1.133 90 E HN 0.558 nan 8.360 nan 0.000 0.414 91 T N 2.697 117.288 114.554 0.060 0.000 2.767 91 T HA 0.633 4.936 4.350 -0.078 0.000 0.284 91 T C -0.842 173.805 174.700 -0.089 0.000 0.973 91 T CA -0.427 61.644 62.100 -0.048 0.000 0.996 91 T CB 1.267 70.117 68.868 -0.030 0.000 0.927 91 T HN 0.509 nan 8.240 nan 0.000 0.456 92 A N 3.965 126.682 122.820 -0.172 0.000 2.398 92 A HA 0.749 5.022 4.320 -0.078 0.000 0.301 92 A C -0.695 176.803 177.584 -0.142 0.000 1.041 92 A CA -0.774 51.192 52.037 -0.118 0.000 0.711 92 A CB 0.895 19.854 19.000 -0.070 0.000 1.240 92 A HN 0.816 nan 8.150 nan 0.000 0.420 93 L N 2.198 123.357 121.223 -0.107 0.000 2.334 93 L HA 0.713 5.006 4.340 -0.078 0.000 0.277 93 L C -0.704 176.128 176.870 -0.064 0.000 1.075 93 L CA -0.459 54.323 54.840 -0.097 0.000 0.804 93 L CB 0.924 42.929 42.059 -0.089 0.000 1.174 93 L HN 0.649 nan 8.230 nan 0.000 0.438 94 L N 1.671 122.861 121.223 -0.054 0.000 2.600 94 L HA 0.722 5.015 4.340 -0.078 0.000 0.257 94 L C -0.493 176.363 176.870 -0.024 0.000 1.048 94 L CA -0.204 54.617 54.840 -0.032 0.000 0.869 94 L CB 2.201 44.245 42.059 -0.025 0.000 1.482 94 L HN 0.638 nan 8.230 nan 0.000 0.408 95 S N -0.934 114.759 115.700 -0.012 0.000 2.595 95 S HA 0.429 4.851 4.470 -0.078 0.000 0.270 95 S C -1.193 173.408 174.600 0.002 0.000 1.145 95 S CA -0.620 57.578 58.200 -0.003 0.000 0.825 95 S CB 1.172 64.370 63.200 -0.003 0.000 1.107 95 S HN 0.655 nan 8.310 nan 0.000 0.461 96 N N 0.962 119.666 118.700 0.007 0.000 2.230 96 N HA 0.180 4.873 4.740 -0.078 0.000 0.202 96 N C 0.583 176.098 175.510 0.008 0.000 1.119 96 N CA 0.136 53.191 53.050 0.008 0.000 0.851 96 N CB 0.781 39.275 38.487 0.010 0.000 0.990 96 N HN 0.618 nan 8.380 nan 0.000 0.497 97 G N 0.582 109.387 108.800 0.009 0.000 2.507 97 G HA2 0.127 4.040 3.960 -0.078 0.000 0.271 97 G HA3 0.127 4.040 3.960 -0.078 0.000 0.271 97 G C 0.107 175.011 174.900 0.007 0.000 1.189 97 G CA -0.223 44.883 45.100 0.010 0.000 0.859 97 G HN -0.120 nan 8.290 nan 0.000 0.542 98 K N 1.286 121.689 120.400 0.006 0.000 2.276 98 K HA 0.203 4.476 4.320 -0.078 0.000 0.285 98 K C 0.468 177.071 176.600 0.004 0.000 1.062 98 K CA -0.378 55.911 56.287 0.004 0.000 0.918 98 K CB 0.794 33.297 32.500 0.004 0.000 1.055 98 K HN 0.332 nan 8.250 nan 0.000 0.477 99 I N 4.524 125.095 120.570 0.002 0.000 2.581 99 I HA -0.141 3.982 4.170 -0.078 0.000 0.285 99 I C 1.216 177.334 176.117 0.002 0.000 1.129 99 I CA 0.328 61.630 61.300 0.002 0.000 1.397 99 I CB 0.869 38.869 38.000 -0.001 0.000 1.399 99 I HN 0.577 nan 8.210 nan 0.000 0.537 100 Q N 5.851 125.652 119.800 0.003 0.000 2.961 100 Q HA 0.236 4.529 4.340 -0.078 0.000 0.300 100 Q C 0.303 176.304 176.000 0.001 0.000 1.143 100 Q CA 0.453 56.258 55.803 0.002 0.000 0.398 100 Q CB 0.324 29.064 28.738 0.003 0.000 5.422 100 Q HN 0.565 nan 8.270 nan 0.000 0.333 101 N N -0.168 118.533 118.700 0.002 0.000 2.564 101 N HA 0.281 4.974 4.740 -0.078 0.000 0.248 101 N C -0.434 175.077 175.510 0.002 0.000 0.986 101 N CA 0.670 53.721 53.050 0.001 0.000 0.921 101 N CB 0.903 39.390 38.487 0.001 0.000 1.136 101 N HN 0.725 nan 8.380 nan 0.000 0.509 102 G N 2.654 111.455 108.800 0.001 0.000 2.257 102 G HA2 -0.299 3.614 3.960 -0.078 0.000 0.267 102 G HA3 -0.299 3.614 3.960 -0.078 0.000 0.267 102 G C 0.142 175.044 174.900 0.005 0.000 0.984 102 G CA 0.110 45.211 45.100 0.002 0.000 0.626 102 G HN 0.637 nan 8.290 nan 0.000 0.540 103 N N -0.170 118.533 118.700 0.005 0.000 2.473 103 N HA 0.545 5.238 4.740 -0.078 0.000 0.291 103 N C -0.968 174.548 175.510 0.010 0.000 1.083 103 N CA -0.583 52.472 53.050 0.009 0.000 0.951 103 N CB 1.356 39.847 38.487 0.007 0.000 1.164 103 N HN 0.183 nan 8.380 nan 0.000 0.480 104 L N 2.878 124.111 121.223 0.017 0.000 2.324 104 L HA 0.314 4.607 4.340 -0.078 0.000 0.274 104 L C -0.797 176.087 176.870 0.023 0.000 1.012 104 L CA -0.346 54.505 54.840 0.018 0.000 0.859 104 L CB 0.846 42.917 42.059 0.020 0.000 1.224 104 L HN 0.434 nan 8.230 nan 0.000 0.429 105 D N 4.716 125.126 120.400 0.017 0.000 3.134 105 D HA 0.503 5.096 4.640 -0.078 0.000 0.248 105 D C 0.300 176.611 176.300 0.019 0.000 1.273 105 D CA 0.468 54.478 54.000 0.016 0.000 0.904 105 D CB 0.573 41.379 40.800 0.010 0.000 1.089 105 D HN 0.740 nan 8.370 nan 0.000 0.478 106 G N -0.080 108.736 108.800 0.027 0.000 2.488 106 G HA2 0.136 4.049 3.960 -0.078 0.000 0.301 106 G HA3 0.136 4.049 3.960 -0.078 0.000 0.301 106 G C -0.679 174.247 174.900 0.043 0.000 1.339 106 G CA -0.835 44.282 45.100 0.029 0.000 0.803 106 G HN -0.033 nan 8.290 nan 0.000 0.482 107 N N -0.749 117.977 118.700 0.043 0.000 2.444 107 N HA 0.361 5.054 4.740 -0.078 0.000 0.255 107 N C -0.449 175.081 175.510 0.032 0.000 1.255 107 N CA -0.361 52.722 53.050 0.056 0.000 0.933 107 N CB 1.583 40.100 38.487 0.049 0.000 1.143 107 N HN 0.433 nan 8.380 nan 0.000 0.453 108 L N 2.158 123.393 121.223 0.020 0.000 2.272 108 L HA 0.435 4.728 4.340 -0.078 0.000 0.284 108 L C -0.650 176.196 176.870 -0.041 0.000 1.045 108 L CA -0.239 54.581 54.840 -0.033 0.000 0.842 108 L CB -0.212 41.794 42.059 -0.087 0.000 1.224 108 L HN 0.398 nan 8.230 nan 0.000 0.430 109 I N 5.449 126.004 120.570 -0.026 0.000 2.517 109 I HA 0.162 4.285 4.170 -0.078 0.000 0.285 109 I C -0.324 175.757 176.117 -0.060 0.000 1.106 109 I CA -0.196 61.089 61.300 -0.024 0.000 1.402 109 I CB 0.713 38.705 38.000 -0.013 0.000 1.399 109 I HN 0.238 nan 8.210 nan 0.000 0.535 110 V N 5.602 125.477 119.914 -0.065 0.000 2.378 110 V HA 0.190 4.263 4.120 -0.078 0.000 0.288 110 V C 0.190 176.154 176.094 -0.216 0.000 1.016 110 V CA -0.422 61.777 62.300 -0.168 0.000 0.840 110 V CB 1.503 33.232 31.823 -0.157 0.000 0.994 110 V HN 0.748 nan 8.190 nan 0.000 0.431 111 S N 5.274 120.807 115.700 -0.278 0.000 2.411 111 S HA 0.663 5.086 4.470 -0.078 0.000 0.294 111 S C -0.782 173.640 174.600 -0.297 0.000 1.115 111 S CA -0.261 57.833 58.200 -0.178 0.000 1.071 111 S CB -0.173 62.963 63.200 -0.105 0.000 0.967 111 S HN 0.418 nan 8.310 nan 0.000 0.488 112 F N 2.090 122.034 119.950 -0.009 0.000 2.458 112 F HA 0.380 4.859 4.527 -0.079 0.000 0.336 112 F C 1.392 177.174 175.800 -0.029 0.000 1.114 112 F CA -0.711 57.281 58.000 -0.013 0.000 0.987 112 F CB 2.157 41.145 39.000 -0.019 0.000 1.130 112 F HN 0.547 nan 8.300 nan 0.000 0.458 113 T N -1.675 112.980 114.554 0.168 0.000 3.231 113 T HA 0.453 4.756 4.350 -0.078 0.000 0.292 113 T C 0.848 175.616 174.700 0.113 0.000 1.001 113 T CA 0.128 62.291 62.100 0.106 0.000 0.920 113 T CB 0.114 69.059 68.868 0.129 0.000 1.140 113 T HN 1.161 nan 8.240 nan 0.000 0.525 114 G N 1.422 110.193 108.800 -0.050 0.000 2.148 114 G HA2 -0.177 3.735 3.960 -0.078 0.000 0.203 114 G HA3 -0.177 3.735 3.960 -0.078 0.000 0.203 114 G C -0.281 174.170 174.900 -0.747 0.000 0.993 114 G CA -0.249 44.692 45.100 -0.266 0.000 0.661 114 G HN 0.690 nan 8.290 nan 0.000 0.518 115 D N 1.306 121.327 120.400 -0.632 0.000 2.570 115 D HA 0.098 4.691 4.640 -0.078 0.000 0.243 115 D C -0.019 176.036 176.300 -0.408 0.000 1.171 115 D CA -0.406 53.192 54.000 -0.670 0.000 0.879 115 D CB 1.174 41.926 40.800 -0.079 0.000 1.143 115 D HN 0.284 nan 8.370 nan 0.000 0.511 116 P HA -0.005 nan 4.420 nan 0.000 0.240 116 P C 0.334 177.609 177.300 -0.041 0.000 1.190 116 P CA 0.297 63.304 63.100 -0.156 0.000 0.781 116 P CB 0.674 32.323 31.700 -0.085 0.000 0.931 117 D N -0.505 119.892 120.400 -0.006 0.000 2.301 117 D HA 0.044 4.637 4.640 -0.078 0.000 0.206 117 D C 0.798 177.142 176.300 0.074 0.000 0.979 117 D CA -0.060 53.975 54.000 0.058 0.000 0.874 117 D CB -0.598 40.264 40.800 0.104 0.000 0.968 117 D HN 0.032 nan 8.370 nan 0.000 0.510 118 L N 1.984 123.251 121.223 0.074 0.000 2.706 118 L HA 0.013 4.306 4.340 -0.078 0.000 0.282 118 L C 0.559 177.469 176.870 0.065 0.000 1.219 118 L CA 0.517 55.404 54.840 0.079 0.000 0.935 118 L CB -0.079 42.036 42.059 0.094 0.000 1.204 118 L HN 0.044 nan 8.230 nan 0.000 0.491 119 T N 1.691 116.275 114.554 0.050 0.000 2.918 119 T HA 0.342 4.645 4.350 -0.078 0.000 0.283 119 T C 1.213 175.949 174.700 0.060 0.000 1.001 119 T CA -0.345 61.791 62.100 0.061 0.000 1.041 119 T CB 1.129 70.031 68.868 0.056 0.000 1.028 119 T HN 0.741 nan 8.240 nan 0.000 0.511 120 R N 1.156 121.710 120.500 0.089 0.000 2.094 120 R HA -0.083 4.210 4.340 -0.078 0.000 0.239 120 R C 2.686 179.031 176.300 0.075 0.000 1.137 120 R CA 2.108 58.264 56.100 0.094 0.000 0.943 120 R CB -1.326 29.033 30.300 0.098 0.000 0.850 120 R HN 0.955 nan 8.270 nan 0.000 0.433 121 G N 0.343 109.170 108.800 0.044 0.000 2.679 121 G HA2 -0.379 3.534 3.960 -0.078 0.000 0.222 121 G HA3 -0.379 3.534 3.960 -0.078 0.000 0.222 121 G C 1.229 176.157 174.900 0.047 0.000 1.164 121 G CA 1.420 46.539 45.100 0.032 0.000 0.769 121 G HN 0.482 nan 8.290 nan 0.000 0.610 122 Q N -0.616 119.176 119.800 -0.015 0.000 2.245 122 Q HA 0.130 4.423 4.340 -0.078 0.000 0.201 122 Q C 2.493 178.390 176.000 -0.172 0.000 0.955 122 Q CA 0.742 56.463 55.803 -0.137 0.000 0.870 122 Q CB -0.152 28.388 28.738 -0.329 0.000 0.945 122 Q HN 0.449 nan 8.270 nan 0.000 0.461 123 L N -0.316 120.863 121.223 -0.075 0.000 2.056 123 L HA -0.168 4.125 4.340 -0.078 0.000 0.207 123 L C 2.126 179.006 176.870 0.017 0.000 1.078 123 L CA 1.672 56.490 54.840 -0.036 0.000 0.749 123 L CB -0.679 41.414 42.059 0.057 0.000 0.901 123 L HN 0.147 nan 8.230 nan 0.000 0.433 124 Y N 0.194 120.466 120.300 -0.046 0.000 2.081 124 Y HA -0.342 4.162 4.550 -0.076 0.000 0.280 124 Y C 2.693 178.571 175.900 -0.036 0.000 1.163 124 Y CA 2.308 60.388 58.100 -0.033 0.000 1.135 124 Y CB -0.553 37.894 38.460 -0.022 0.000 0.970 124 Y HN 0.283 nan 8.280 nan 0.000 0.498 125 S N 0.170 115.973 115.700 0.172 0.000 2.387 125 S HA -0.223 4.199 4.470 -0.078 0.000 0.230 125 S C 1.835 176.424 174.600 -0.017 0.000 1.035 125 S CA 1.478 59.730 58.200 0.087 0.000 1.014 125 S CB -0.715 62.541 63.200 0.093 0.000 0.836 125 S HN 0.460 nan 8.310 nan 0.000 0.466 126 L N 1.160 122.354 121.223 -0.049 0.000 2.201 126 L HA 0.132 4.424 4.340 -0.078 0.000 0.212 126 L C 1.790 178.597 176.870 -0.105 0.000 1.105 126 L CA 1.356 56.160 54.840 -0.060 0.000 0.775 126 L CB -0.385 41.631 42.059 -0.073 0.000 0.913 126 L HN 0.278 nan 8.230 nan 0.000 0.440 127 L N -1.180 119.944 121.223 -0.166 0.000 2.131 127 L HA -0.035 4.257 4.340 -0.078 0.000 0.206 127 L C 2.623 179.354 176.870 -0.232 0.000 1.087 127 L CA 0.843 55.554 54.840 -0.215 0.000 0.767 127 L CB -0.708 41.183 42.059 -0.279 0.000 0.917 127 L HN 0.316 nan 8.230 nan 0.000 0.441 128 A N -0.112 122.541 122.820 -0.279 0.000 1.958 128 A HA -0.247 4.026 4.320 -0.078 0.000 0.221 128 A C 2.011 179.537 177.584 -0.096 0.000 1.178 128 A CA 1.650 53.575 52.037 -0.187 0.000 0.642 128 A CB -0.419 18.508 19.000 -0.121 0.000 0.816 128 A HN 0.367 nan 8.150 nan 0.000 0.453 129 E N -0.251 119.905 120.200 -0.072 0.000 2.463 129 E HA -0.099 4.204 4.350 -0.078 0.000 0.201 129 E C 1.685 178.256 176.600 -0.049 0.000 1.045 129 E CA 0.477 56.850 56.400 -0.044 0.000 0.872 129 E CB -0.295 29.387 29.700 -0.031 0.000 0.797 129 E HN 0.731 nan 8.360 nan 0.000 0.538 130 L N -0.173 121.009 121.223 -0.070 0.000 2.341 130 L HA -0.072 4.221 4.340 -0.078 0.000 0.214 130 L C 2.194 179.036 176.870 -0.047 0.000 1.115 130 L CA 0.708 55.512 54.840 -0.060 0.000 0.820 130 L CB -0.008 42.005 42.059 -0.076 0.000 0.944 130 L HN 0.018 nan 8.230 nan 0.000 0.452 131 K N 0.449 120.818 120.400 -0.052 0.000 1.992 131 K HA -0.058 4.215 4.320 -0.078 0.000 0.210 131 K C 1.924 178.510 176.600 -0.023 0.000 1.036 131 K CA 0.804 57.070 56.287 -0.035 0.000 0.946 131 K CB -0.049 32.428 32.500 -0.038 0.000 0.742 131 K HN 0.027 nan 8.250 nan 0.000 0.442 132 K N 1.223 121.610 120.400 -0.021 0.000 2.227 132 K HA -0.281 3.992 4.320 -0.078 0.000 0.208 132 K C 1.771 178.365 176.600 -0.011 0.000 1.045 132 K CA 1.770 58.050 56.287 -0.012 0.000 0.931 132 K CB -0.271 32.224 32.500 -0.008 0.000 0.721 132 K HN 0.358 nan 8.250 nan 0.000 0.469 133 Q N -0.551 119.239 119.800 -0.016 0.000 2.415 133 Q HA 0.074 4.367 4.340 -0.078 0.000 0.206 133 Q C 0.978 176.972 176.000 -0.010 0.000 0.946 133 Q CA 0.507 56.302 55.803 -0.012 0.000 0.951 133 Q CB 0.652 29.381 28.738 -0.015 0.000 1.026 133 Q HN 0.577 nan 8.270 nan 0.000 0.510 134 G N 1.483 110.277 108.800 -0.010 0.000 2.175 134 G HA2 -0.238 3.675 3.960 -0.078 0.000 0.244 134 G HA3 -0.238 3.675 3.960 -0.078 0.000 0.244 134 G C 0.172 175.068 174.900 -0.007 0.000 0.982 134 G CA -0.288 44.808 45.100 -0.007 0.000 0.641 134 G HN 0.350 nan 8.290 nan 0.000 0.527 135 I N 0.658 121.221 120.570 -0.011 0.000 2.352 135 I HA 0.318 4.441 4.170 -0.078 0.000 0.290 135 I C 1.245 177.358 176.117 -0.006 0.000 1.036 135 I CA -0.380 60.916 61.300 -0.007 0.000 1.336 135 I CB 1.018 39.012 38.000 -0.011 0.000 1.407 135 I HN -0.008 nan 8.210 nan 0.000 0.497 136 K N 4.695 125.096 120.400 0.002 0.000 2.329 136 K HA 0.171 4.444 4.320 -0.078 0.000 0.198 136 K C 0.453 177.062 176.600 0.015 0.000 1.085 136 K CA 0.188 56.478 56.287 0.005 0.000 0.961 136 K CB 0.630 33.133 32.500 0.005 0.000 0.971 136 K HN 0.492 nan 8.250 nan 0.000 0.502 137 K N 1.528 121.940 120.400 0.020 0.000 2.565 137 K HA 0.334 4.607 4.320 -0.078 0.000 0.249 137 K C -1.456 175.171 176.600 0.044 0.000 0.958 137 K CA -0.417 55.889 56.287 0.033 0.000 0.806 137 K CB 1.427 33.938 32.500 0.019 0.000 1.194 137 K HN -0.108 nan 8.250 nan 0.000 0.434 138 I N 4.209 124.829 120.570 0.083 0.000 2.365 138 I HA 0.128 4.251 4.170 -0.078 0.000 0.291 138 I C 0.840 177.020 176.117 0.106 0.000 1.004 138 I CA -0.480 60.883 61.300 0.105 0.000 1.311 138 I CB 1.425 39.527 38.000 0.170 0.000 1.401 138 I HN 0.757 nan 8.210 nan 0.000 0.491 139 N N 3.212 121.955 118.700 0.071 0.000 2.197 139 N HA 0.027 4.720 4.740 -0.078 0.000 0.184 139 N C 1.196 176.734 175.510 0.046 0.000 1.030 139 N CA 1.079 54.154 53.050 0.042 0.000 0.851 139 N CB -0.005 38.496 38.487 0.025 0.000 1.003 139 N HN 0.759 nan 8.380 nan 0.000 0.430 140 G N -0.357 108.489 108.800 0.077 0.000 2.873 140 G HA2 0.087 4.000 3.960 -0.078 0.000 0.170 140 G HA3 0.087 4.000 3.960 -0.078 0.000 0.170 140 G C -0.314 174.684 174.900 0.164 0.000 1.608 140 G CA -0.206 44.942 45.100 0.080 0.000 1.084 140 G HN 0.069 nan 8.290 nan 0.000 0.563 141 D N -0.753 119.756 120.400 0.180 0.000 2.387 141 D HA 0.343 4.935 4.640 -0.078 0.000 0.255 141 D C -0.646 175.838 176.300 0.306 0.000 1.081 141 D CA -0.383 53.791 54.000 0.290 0.000 0.994 141 D CB 2.322 43.217 40.800 0.158 0.000 1.127 141 D HN 0.105 nan 8.370 nan 0.000 0.513 142 L N 1.591 122.986 121.223 0.287 0.000 2.259 142 L HA 0.243 4.536 4.340 -0.078 0.000 0.288 142 L C -1.065 175.817 176.870 0.020 0.000 1.051 142 L CA -0.333 54.478 54.840 -0.047 0.000 0.824 142 L CB 0.820 42.636 42.059 -0.406 0.000 1.206 142 L HN 0.007 nan 8.230 nan 0.000 0.429 143 V N 6.523 126.446 119.914 0.015 0.000 2.394 143 V HA 0.371 4.444 4.120 -0.078 0.000 0.282 143 V C -0.141 175.976 176.094 0.039 0.000 1.031 143 V CA -0.536 61.785 62.300 0.034 0.000 0.881 143 V CB 1.428 33.271 31.823 0.035 0.000 0.982 143 V HN 0.518 nan 8.190 nan 0.000 0.451 144 L N 4.910 126.172 121.223 0.066 0.000 2.287 144 L HA 0.533 4.826 4.340 -0.078 0.000 0.287 144 L C -0.152 176.785 176.870 0.113 0.000 1.022 144 L CA 0.177 55.089 54.840 0.119 0.000 0.814 144 L CB 1.451 43.587 42.059 0.130 0.000 1.217 144 L HN 0.636 nan 8.230 nan 0.000 0.420 145 D N 2.440 122.921 120.400 0.135 0.000 2.256 145 D HA 0.482 5.075 4.640 -0.078 0.000 0.240 145 D C -0.979 175.397 176.300 0.126 0.000 1.062 145 D CA -0.079 53.980 54.000 0.100 0.000 0.832 145 D CB 1.519 42.355 40.800 0.060 0.000 1.135 145 D HN 0.455 nan 8.370 nan 0.000 0.484 146 T N 1.521 116.123 114.554 0.081 0.000 2.916 146 T HA 0.546 4.849 4.350 -0.078 0.000 0.292 146 T C 0.037 174.751 174.700 0.024 0.000 1.055 146 T CA -0.595 61.537 62.100 0.052 0.000 1.009 146 T CB 1.618 70.508 68.868 0.036 0.000 1.118 146 T HN 0.247 nan 8.240 nan 0.000 0.497 147 S N 0.252 115.941 115.700 -0.018 0.000 2.790 147 S HA 0.152 4.574 4.470 -0.078 0.000 0.213 147 S C -0.105 174.447 174.600 -0.080 0.000 0.790 147 S CA -0.454 57.722 58.200 -0.041 0.000 1.339 147 S CB 0.161 63.281 63.200 -0.133 0.000 1.297 147 S HN 0.750 nan 8.310 nan 0.000 0.565 148 V N -1.477 118.405 119.914 -0.053 0.000 2.975 148 V HA 1.012 5.085 4.120 -0.078 0.000 0.318 148 V C 0.601 176.686 176.094 -0.013 0.000 1.077 148 V CA -0.829 61.451 62.300 -0.034 0.000 1.000 148 V CB 0.475 32.258 31.823 -0.067 0.000 1.066 148 V HN 0.290 nan 8.190 nan 0.000 0.452 171 P HA 0.871 nan 4.420 nan 0.000 0.318 171 P C -1.828 175.468 177.300 -0.006 0.000 1.364 171 P CA -0.628 62.472 63.100 -0.000 0.000 1.222 171 P CB 2.812 34.512 31.700 -0.000 0.000 1.869 172 A N 0.174 122.966 122.820 -0.047 0.000 2.525 172 A HA 0.736 5.008 4.320 -0.078 0.000 0.291 172 A C 1.138 178.673 177.584 -0.081 0.000 1.268 172 A CA -0.008 51.996 52.037 -0.056 0.000 0.712 172 A CB 0.268 19.236 19.000 -0.053 0.000 1.320 172 A HN 0.404 nan 8.150 nan 0.000 0.456 173 A N -0.449 122.328 122.820 -0.072 0.000 1.884 173 A HA 0.228 4.500 4.320 -0.078 0.000 0.219 173 A C 1.426 178.958 177.584 -0.086 0.000 1.197 173 A CA 2.425 54.432 52.037 -0.050 0.000 0.637 173 A CB -0.928 18.061 19.000 -0.019 0.000 0.827 173 A HN 2.238 nan 8.150 nan 0.000 0.450 174 A N 0.690 123.358 122.820 -0.252 0.000 2.690 174 A HA 0.511 4.784 4.320 -0.078 0.000 0.342 174 A C -0.431 176.972 177.584 -0.301 0.000 1.410 174 A CA -0.719 50.973 52.037 -0.575 0.000 0.958 174 A CB -0.166 18.254 19.000 -0.967 0.000 1.153 174 A HN 0.420 nan 8.150 nan 0.000 0.497 175 N N 1.434 120.045 118.700 -0.149 0.000 2.456 175 N HA 0.573 5.266 4.740 -0.078 0.000 0.288 175 N C -0.977 174.527 175.510 -0.010 0.000 1.059 175 N CA 0.049 53.052 53.050 -0.078 0.000 0.946 175 N CB 1.808 40.255 38.487 -0.067 0.000 1.150 175 N HN 0.510 nan 8.380 nan 0.000 0.479 176 I N 1.359 121.946 120.570 0.028 0.000 2.529 176 I HA 0.071 4.194 4.170 -0.078 0.000 0.284 176 I C -0.847 175.339 176.117 0.115 0.000 1.088 176 I CA -0.502 60.861 61.300 0.104 0.000 1.062 176 I CB 1.378 39.490 38.000 0.186 0.000 1.218 176 I HN 0.337 nan 8.210 nan 0.000 0.442 177 D N 5.271 125.732 120.400 0.102 0.000 2.760 177 D HA -0.178 4.414 4.640 -0.078 0.000 0.244 177 D C 0.206 176.551 176.300 0.074 0.000 1.123 177 D CA 0.779 54.846 54.000 0.112 0.000 0.719 177 D CB -0.885 40.025 40.800 0.183 0.000 1.045 177 D HN 0.771 nan 8.370 nan 0.000 0.426 178 N N -0.416 118.307 118.700 0.039 0.000 2.713 178 N HA -0.299 4.394 4.740 -0.078 0.000 0.251 178 N C -0.091 175.405 175.510 -0.023 0.000 1.117 178 N CA 1.321 54.376 53.050 0.008 0.000 0.770 178 N CB -2.067 36.427 38.487 0.012 0.000 1.137 178 N HN 0.789 nan 8.380 nan 0.000 0.566 179 N N -1.251 117.429 118.700 -0.032 0.000 2.693 179 N HA -0.261 4.432 4.740 -0.078 0.000 0.250 179 N C 0.229 175.656 175.510 -0.139 0.000 1.033 179 N CA 1.118 54.099 53.050 -0.115 0.000 0.747 179 N CB -1.254 37.162 38.487 -0.119 0.000 0.964 179 N HN 0.820 nan 8.380 nan 0.000 0.540 180 C N -1.769 117.481 119.300 -0.084 0.000 3.108 180 C HA 0.967 5.380 4.460 -0.078 0.000 0.321 180 C C -0.331 174.605 174.990 -0.090 0.000 1.357 180 C CA -1.262 57.667 59.018 -0.148 0.000 1.562 180 C CB 1.122 28.760 27.740 -0.170 0.000 2.003 180 C HN 0.289 nan 8.230 nan 0.000 0.460 181 F N -1.163 118.632 119.950 -0.259 0.000 2.754 181 F HA 0.893 5.370 4.527 -0.083 0.000 0.320 181 F C -1.098 174.586 175.800 -0.193 0.000 1.156 181 F CA -1.346 56.308 58.000 -0.576 0.000 0.950 181 F CB 0.824 38.968 39.000 -1.425 0.000 1.388 181 F HN 0.929 nan 8.300 nan 0.000 0.485 182 Y N -0.321 119.975 120.300 -0.006 0.000 2.609 182 Y HA 0.972 5.546 4.550 0.041 0.000 0.342 182 Y C -0.992 175.157 175.900 0.414 0.000 1.058 182 Y CA -1.613 56.605 58.100 0.198 0.000 1.055 182 Y CB 1.298 39.847 38.460 0.150 0.000 1.292 182 Y HN 0.981 nan 8.280 nan 0.000 0.476 183 A N 0.984 124.053 122.820 0.415 0.000 2.387 183 A HA 0.737 5.010 4.320 -0.078 0.000 0.303 183 A C -1.373 176.350 177.584 0.231 0.000 1.145 183 A CA -1.172 51.022 52.037 0.261 0.000 0.801 183 A CB 1.404 20.569 19.000 0.275 0.000 1.342 183 A HN 0.814 nan 8.150 nan 0.000 0.440 184 E N 0.332 120.602 120.200 0.116 0.000 2.129 184 E HA 0.493 4.796 4.350 -0.078 0.000 0.268 184 E C -1.595 174.945 176.600 -0.100 0.000 0.900 184 E CA -0.420 56.004 56.400 0.041 0.000 0.755 184 E CB 1.476 31.220 29.700 0.073 0.000 1.117 184 E HN 0.349 nan 8.360 nan 0.000 0.410 185 L N 2.514 123.532 121.223 -0.342 0.000 2.325 185 L HA 0.336 4.629 4.340 -0.078 0.000 0.278 185 L C -0.238 176.434 176.870 -0.330 0.000 1.023 185 L CA -0.480 54.113 54.840 -0.412 0.000 0.811 185 L CB 1.240 42.881 42.059 -0.697 0.000 1.249 185 L HN 0.450 nan 8.230 nan 0.000 0.431 186 D N 2.119 122.442 120.400 -0.129 0.000 2.441 186 D HA 0.538 5.131 4.640 -0.078 0.000 0.231 186 D C -0.295 176.027 176.300 0.037 0.000 1.073 186 D CA -0.263 53.727 54.000 -0.018 0.000 0.850 186 D CB 1.835 42.644 40.800 0.015 0.000 1.062 186 D HN 0.595 nan 8.370 nan 0.000 0.524 187 A N 3.974 126.862 122.820 0.113 0.000 2.637 187 A HA 0.114 4.387 4.320 -0.078 0.000 0.293 187 A C 0.643 178.315 177.584 0.147 0.000 1.216 187 A CA -0.521 51.608 52.037 0.153 0.000 0.956 187 A CB -0.267 18.883 19.000 0.249 0.000 1.174 187 A HN 0.365 nan 8.150 nan 0.000 0.525 188 N N 1.244 120.034 118.700 0.150 0.000 3.298 188 N HA 0.179 4.872 4.740 -0.078 0.000 0.292 188 N C -0.380 175.212 175.510 0.136 0.000 1.271 188 N CA 0.193 53.348 53.050 0.176 0.000 1.184 188 N CB -0.010 38.616 38.487 0.232 0.000 1.452 188 N HN 0.156 nan 8.380 nan 0.000 0.534 189 K N 0.383 120.851 120.400 0.113 0.000 2.208 189 K HA 0.383 4.656 4.320 -0.078 0.000 0.241 189 K C -0.234 176.415 176.600 0.083 0.000 1.087 189 K CA -0.912 55.430 56.287 0.091 0.000 0.883 189 K CB 0.061 32.609 32.500 0.080 0.000 1.360 189 K HN 0.126 nan 8.250 nan 0.000 0.496 190 N N 1.754 120.492 118.700 0.064 0.000 2.479 190 N HA 0.158 4.851 4.740 -0.078 0.000 0.257 190 N C -2.501 173.032 175.510 0.038 0.000 1.232 190 N CA -1.107 51.971 53.050 0.047 0.000 0.920 190 N CB -0.042 38.465 38.487 0.033 0.000 1.105 190 N HN 0.126 nan 8.380 nan 0.000 0.444 191 P HA 0.099 nan 4.420 nan 0.000 0.265 191 P C -0.269 177.007 177.300 -0.039 0.000 1.193 191 P CA 0.396 63.491 63.100 -0.008 0.000 0.765 191 P CB 0.376 32.062 31.700 -0.023 0.000 0.823 192 G N 1.869 110.615 108.800 -0.091 0.000 2.392 192 G HA2 -0.190 3.723 3.960 -0.078 0.000 0.256 192 G HA3 -0.190 3.723 3.960 -0.078 0.000 0.256 192 G C -0.494 174.396 174.900 -0.016 0.000 0.920 192 G CA -0.178 44.838 45.100 -0.139 0.000 1.316 192 G HN 0.589 nan 8.290 nan 0.000 0.416 193 E N -0.198 120.041 120.200 0.064 0.000 2.472 193 E HA 0.127 4.430 4.350 -0.078 0.000 0.290 193 E C 0.295 176.974 176.600 0.131 0.000 1.059 193 E CA -0.970 55.481 56.400 0.085 0.000 0.861 193 E CB 1.279 31.015 29.700 0.060 0.000 1.213 193 E HN 0.421 nan 8.360 nan 0.000 0.425 194 I N 1.634 122.273 120.570 0.114 0.000 2.692 194 I HA 0.094 4.217 4.170 -0.078 0.000 0.284 194 I C 0.395 176.562 176.117 0.084 0.000 1.159 194 I CA -0.340 61.024 61.300 0.107 0.000 1.423 194 I CB 0.359 38.407 38.000 0.079 0.000 1.380 194 I HN 0.098 nan 8.210 nan 0.000 0.580 195 V N 5.852 125.810 119.914 0.074 0.000 2.439 195 V HA 0.169 4.242 4.120 -0.078 0.000 0.282 195 V C 0.280 176.393 176.094 0.031 0.000 1.039 195 V CA -0.649 61.684 62.300 0.056 0.000 0.913 195 V CB 1.441 33.297 31.823 0.055 0.000 0.983 195 V HN 0.653 nan 8.190 nan 0.000 0.460 196 K N 5.108 125.521 120.400 0.023 0.000 2.249 196 K HA 0.602 4.875 4.320 -0.078 0.000 0.280 196 K C -1.038 175.559 176.600 -0.006 0.000 1.033 196 K CA -0.152 56.144 56.287 0.015 0.000 0.946 196 K CB 0.640 33.152 32.500 0.019 0.000 1.005 196 K HN 0.616 nan 8.250 nan 0.000 0.469 197 I N 4.022 124.594 120.570 0.004 0.000 2.569 197 I HA 0.295 4.418 4.170 -0.078 0.000 0.290 197 I C -0.882 175.243 176.117 0.014 0.000 1.088 197 I CA -0.985 60.316 61.300 0.003 0.000 1.047 197 I CB 2.088 40.100 38.000 0.021 0.000 1.237 197 I HN 0.678 nan 8.210 nan 0.000 0.421 198 N N 5.130 123.840 118.700 0.016 0.000 2.240 198 N HA 0.510 5.203 4.740 -0.078 0.000 0.302 198 N C -1.177 174.344 175.510 0.019 0.000 1.106 198 N CA -0.561 52.498 53.050 0.014 0.000 0.778 198 N CB 3.145 41.639 38.487 0.011 0.000 1.431 198 N HN 0.121 nan 8.380 nan 0.000 0.479 199 V N 2.582 122.495 119.914 -0.002 0.000 2.293 199 V HA 0.275 4.348 4.120 -0.078 0.000 0.275 199 V C -2.039 174.031 176.094 -0.040 0.000 1.021 199 V CA -1.591 60.709 62.300 -0.001 0.000 0.815 199 V CB 0.908 32.710 31.823 -0.036 0.000 1.025 199 V HN 0.514 nan 8.190 nan 0.000 0.448 200 P HA -0.102 nan 4.420 nan 0.000 0.266 200 P C 0.883 177.995 177.300 -0.313 0.000 1.162 200 P CA 0.591 63.544 63.100 -0.246 0.000 0.758 200 P CB 0.692 32.096 31.700 -0.495 0.000 0.774 201 A N 3.819 126.481 122.820 -0.262 0.000 2.067 201 A HA -0.184 4.089 4.320 -0.078 0.000 0.219 201 A C 1.818 179.233 177.584 -0.280 0.000 1.158 201 A CA 1.171 53.082 52.037 -0.210 0.000 0.661 201 A CB -0.756 18.157 19.000 -0.145 0.000 0.801 201 A HN 0.689 nan 8.150 nan 0.000 0.452 202 Q N -0.956 118.568 119.800 -0.460 0.000 2.488 202 Q HA -0.022 4.271 4.340 -0.078 0.000 0.211 202 Q C -0.795 174.945 176.000 -0.433 0.000 0.967 202 Q CA 0.428 55.951 55.803 -0.466 0.000 0.926 202 Q CB -0.400 28.025 28.738 -0.521 0.000 0.992 202 Q HN 0.482 nan 8.270 nan 0.000 0.506 203 F N 3.498 123.337 119.950 -0.186 0.000 2.385 203 F HA 0.370 4.837 4.527 -0.100 0.000 0.360 203 F C -2.003 173.614 175.800 -0.305 0.000 1.122 203 F CA -3.633 54.212 58.000 -0.258 0.000 1.090 203 F CB 1.158 39.952 39.000 -0.344 0.000 1.150 203 F HN -0.091 nan 8.300 nan 0.000 0.472 204 P HA 0.102 nan 4.420 nan 0.000 0.238 204 P C -0.522 176.709 177.300 -0.115 0.000 1.729 204 P CA 0.475 63.472 63.100 -0.171 0.000 1.055 204 P CB -0.075 31.470 31.700 -0.258 0.000 1.980 205 I N 1.392 121.870 120.570 -0.152 0.000 2.769 205 I HA 0.352 4.475 4.170 -0.078 0.000 0.298 205 I C 0.080 176.128 176.117 -0.117 0.000 1.128 205 I CA -1.195 59.978 61.300 -0.210 0.000 1.031 205 I CB 2.360 39.942 38.000 -0.697 0.000 1.235 205 I HN 0.084 nan 8.210 nan 0.000 0.423 206 Q N 3.405 123.203 119.800 -0.003 0.000 2.309 206 Q HA 0.629 4.922 4.340 -0.078 0.000 0.264 206 Q C -1.079 175.005 176.000 0.139 0.000 1.008 206 Q CA -0.709 55.125 55.803 0.051 0.000 0.853 206 Q CB 3.144 31.916 28.738 0.057 0.000 1.314 206 Q HN 0.353 nan 8.270 nan 0.000 0.448 207 V N 5.014 124.992 119.914 0.107 0.000 2.357 207 V HA 0.400 4.473 4.120 -0.078 0.000 0.281 207 V C -0.460 175.751 176.094 0.195 0.000 1.015 207 V CA -0.484 61.884 62.300 0.114 0.000 0.827 207 V CB 0.086 31.901 31.823 -0.013 0.000 1.018 207 V HN 0.690 nan 8.190 nan 0.000 0.432 208 F N 2.659 122.607 119.950 -0.004 0.000 2.695 208 F HA 1.027 5.507 4.527 -0.079 0.000 0.392 208 F C 0.799 176.600 175.800 0.000 0.000 1.209 208 F CA -0.226 57.765 58.000 -0.015 0.000 1.138 208 F CB 0.584 39.557 39.000 -0.046 0.000 1.557 208 F HN 0.845 nan 8.300 nan 0.000 0.496 209 G N 0.638 109.340 108.800 -0.165 0.000 2.725 209 G HA2 0.159 4.072 3.960 -0.078 0.000 0.220 209 G HA3 0.159 4.072 3.960 -0.078 0.000 0.220 209 G C -1.791 173.070 174.900 -0.064 0.000 1.357 209 G CA -0.301 44.675 45.100 -0.207 0.000 0.866 209 G HN 1.087 nan 8.290 nan 0.000 0.548 210 Q N -1.550 118.207 119.800 -0.073 0.000 2.313 210 Q HA 0.497 4.790 4.340 -0.078 0.000 0.255 210 Q C -1.359 174.587 176.000 -0.090 0.000 0.944 210 Q CA -0.847 54.933 55.803 -0.039 0.000 0.881 210 Q CB 2.374 31.113 28.738 0.002 0.000 1.375 210 Q HN 0.800 nan 8.270 nan 0.000 0.422 211 V N 3.604 123.471 119.914 -0.079 0.000 2.313 211 V HA 0.288 4.361 4.120 -0.078 0.000 0.278 211 V C -0.221 175.837 176.094 -0.061 0.000 1.017 211 V CA -0.733 61.477 62.300 -0.150 0.000 0.823 211 V CB -0.164 31.616 31.823 -0.072 0.000 1.010 211 V HN 0.700 nan 8.190 nan 0.000 0.443 212 Y N 3.631 123.953 120.300 0.036 0.000 2.296 212 Y HA 0.674 5.177 4.550 -0.078 0.000 0.343 212 Y C 0.169 176.094 175.900 0.041 0.000 1.292 212 Y CA -0.980 57.142 58.100 0.036 0.000 1.490 212 Y CB 0.457 38.936 38.460 0.032 0.000 1.359 212 Y HN 0.265 nan 8.280 nan 0.000 0.599 213 V N 1.595 121.733 119.914 0.374 0.000 2.644 213 V HA 0.462 4.535 4.120 -0.078 0.000 0.295 213 V C 0.104 176.291 176.094 0.155 0.000 1.053 213 V CA -0.630 61.812 62.300 0.237 0.000 0.987 213 V CB 1.167 33.067 31.823 0.128 0.000 1.006 213 V HN 0.925 nan 8.190 nan 0.000 0.472 214 A N 2.708 125.612 122.820 0.140 0.000 2.415 214 A HA 0.251 4.524 4.320 -0.078 0.000 0.309 214 A C 0.771 178.355 177.584 0.001 0.000 1.356 214 A CA -0.321 51.763 52.037 0.078 0.000 0.998 214 A CB -0.303 18.765 19.000 0.114 0.000 1.145 214 A HN 0.878 nan 8.150 nan 0.000 0.545 215 D N 2.493 122.860 120.400 -0.055 0.000 2.486 215 D HA -0.108 4.485 4.640 -0.078 0.000 0.264 215 D C 1.391 177.660 176.300 -0.051 0.000 1.305 215 D CA 1.476 55.441 54.000 -0.059 0.000 0.986 215 D CB -0.627 40.119 40.800 -0.090 0.000 0.980 215 D HN 0.616 nan 8.370 nan 0.000 0.492 216 S N -0.218 115.460 115.700 -0.037 0.000 2.429 216 S HA -0.440 3.983 4.470 -0.078 0.000 0.279 216 S C 1.281 175.841 174.600 -0.066 0.000 1.375 216 S CA 1.715 59.889 58.200 -0.043 0.000 1.469 216 S CB -1.487 61.691 63.200 -0.036 0.000 1.926 216 S HN 0.786 nan 8.310 nan 0.000 0.772 217 N N 1.006 119.661 118.700 -0.076 0.000 2.735 217 N HA -0.107 4.586 4.740 -0.078 0.000 0.200 217 N C 0.680 176.095 175.510 -0.159 0.000 1.383 217 N CA 1.179 54.166 53.050 -0.105 0.000 0.939 217 N CB -0.064 38.368 38.487 -0.091 0.000 1.074 217 N HN 0.778 nan 8.380 nan 0.000 0.449 218 E N -2.005 118.112 120.200 -0.138 0.000 2.514 218 E HA -0.037 4.266 4.350 -0.078 0.000 0.082 218 E C -0.503 176.079 176.600 -0.030 0.000 0.751 218 E CA -0.103 56.204 56.400 -0.154 0.000 1.504 218 E CB -1.104 28.520 29.700 -0.127 0.000 1.043 218 E HN 0.164 nan 8.360 nan 0.000 0.395 219 A N 1.485 124.293 122.820 -0.021 0.000 2.250 219 A HA 0.204 4.476 4.320 -0.078 0.000 0.208 219 A C -1.093 176.510 177.584 0.031 0.000 1.254 219 A CA 0.239 52.287 52.037 0.018 0.000 0.858 219 A CB -0.392 18.607 19.000 -0.002 0.000 0.820 219 A HN 0.392 nan 8.150 nan 0.000 0.484 220 P HA 0.014 nan 4.420 nan 0.000 0.206 220 P C 0.416 177.875 177.300 0.264 0.000 1.136 220 P CA 0.471 63.645 63.100 0.122 0.000 0.905 220 P CB -0.267 31.482 31.700 0.081 0.000 0.754 221 Y N -0.026 120.289 120.300 0.025 0.000 3.355 221 Y HA 0.153 4.655 4.550 -0.079 0.000 0.377 221 Y C 0.409 176.340 175.900 0.053 0.000 0.991 221 Y CA -0.780 57.340 58.100 0.034 0.000 2.071 221 Y CB -0.649 37.831 38.460 0.034 0.000 2.299 221 Y HN -0.037 nan 8.280 nan 0.000 0.406 222 c N 1.552 120.261 118.600 0.181 0.000 2.833 222 c HA 0.297 4.820 4.570 -0.078 0.000 0.383 222 c C -0.582 173.554 174.090 0.078 0.000 1.058 222 c CA -0.538 55.873 56.329 0.136 0.000 1.259 222 c CB 0.552 43.153 42.510 0.152 0.000 1.726 222 c HN 0.703 nan 8.230 nan 0.000 0.484 223 Q N 2.545 122.374 119.800 0.049 0.000 3.017 223 Q HA 0.733 5.026 4.340 -0.078 0.000 0.299 223 Q C -1.765 174.238 176.000 0.005 0.000 1.046 223 Q CA -0.801 55.016 55.803 0.023 0.000 0.821 223 Q CB 1.865 30.609 28.738 0.010 0.000 1.481 223 Q HN 0.643 nan 8.270 nan 0.000 0.494 224 L N 2.466 123.689 121.223 0.001 0.000 2.324 224 L HA 0.339 4.632 4.340 -0.078 0.000 0.274 224 L C -1.528 175.345 176.870 0.004 0.000 1.012 224 L CA -0.184 54.655 54.840 -0.003 0.000 0.859 224 L CB 1.222 43.291 42.059 0.016 0.000 1.224 224 L HN 0.458 nan 8.230 nan 0.000 0.429 225 D N 3.007 123.401 120.400 -0.011 0.000 2.312 225 D HA 0.358 4.951 4.640 -0.078 0.000 0.252 225 D C -0.529 175.784 176.300 0.022 0.000 1.150 225 D CA 0.229 54.228 54.000 -0.001 0.000 0.870 225 D CB 1.769 42.557 40.800 -0.019 0.000 1.153 225 D HN 0.092 nan 8.370 nan 0.000 0.457 226 V N 3.394 123.342 119.914 0.056 0.000 2.443 226 V HA 0.303 4.376 4.120 -0.078 0.000 0.293 226 V C -0.161 175.968 176.094 0.058 0.000 1.021 226 V CA -0.751 61.610 62.300 0.103 0.000 0.848 226 V CB 1.881 33.858 31.823 0.257 0.000 0.998 226 V HN 0.250 nan 8.190 nan 0.000 0.424 227 V N 5.556 125.479 119.914 0.015 0.000 2.513 227 V HA 0.542 4.615 4.120 -0.078 0.000 0.299 227 V C -0.004 176.051 176.094 -0.066 0.000 1.035 227 V CA -0.781 61.490 62.300 -0.047 0.000 0.889 227 V CB 1.958 33.741 31.823 -0.067 0.000 0.988 227 V HN 0.552 nan 8.190 nan 0.000 0.440 228 V N 4.349 124.151 119.914 -0.186 0.000 2.644 228 V HA 0.468 4.541 4.120 -0.078 0.000 0.295 228 V C 0.006 175.992 176.094 -0.182 0.000 1.053 228 V CA -0.406 61.721 62.300 -0.288 0.000 0.987 228 V CB 1.081 32.661 31.823 -0.406 0.000 1.006 228 V HN 0.878 nan 8.190 nan 0.000 0.472 229 H N 0.579 119.581 119.070 -0.112 0.000 2.812 229 H HA 0.332 4.840 4.556 -0.080 0.000 0.355 229 H C -0.944 174.352 175.328 -0.053 0.000 1.207 229 H CA -1.127 54.905 56.048 -0.027 0.000 1.217 229 H CB 1.486 31.288 29.762 0.067 0.000 1.874 229 H HN 0.575 nan 8.280 nan 0.000 0.581 230 D N 0.672 121.128 120.400 0.093 0.000 2.667 230 D HA -0.123 4.470 4.640 -0.078 0.000 0.226 230 D C 0.093 176.414 176.300 0.035 0.000 1.137 230 D CA 1.059 55.082 54.000 0.039 0.000 0.855 230 D CB -0.051 40.767 40.800 0.030 0.000 1.194 230 D HN 0.553 nan 8.370 nan 0.000 0.492 231 N N 1.761 120.480 118.700 0.031 0.000 2.738 231 N HA -0.279 4.414 4.740 -0.078 0.000 0.249 231 N C -0.749 174.810 175.510 0.082 0.000 1.047 231 N CA 0.784 53.862 53.050 0.048 0.000 0.707 231 N CB -1.501 37.002 38.487 0.027 0.000 0.937 231 N HN 0.606 nan 8.380 nan 0.000 0.545 232 N N -1.562 117.198 118.700 0.101 0.000 2.721 232 N HA -0.266 4.426 4.740 -0.078 0.000 0.249 232 N C -1.004 174.684 175.510 0.297 0.000 1.072 232 N CA 0.683 53.878 53.050 0.242 0.000 0.710 232 N CB -0.449 38.243 38.487 0.341 0.000 0.993 232 N HN 0.485 nan 8.380 nan 0.000 0.547 233 R N 1.025 121.619 120.500 0.156 0.000 2.202 233 R HA 0.260 4.553 4.340 -0.078 0.000 0.334 233 R C -0.819 175.684 176.300 0.338 0.000 1.036 233 R CA -0.139 56.112 56.100 0.252 0.000 0.878 233 R CB 0.456 30.799 30.300 0.072 0.000 1.067 233 R HN 0.220 nan 8.270 nan 0.000 0.457 234 Y N 1.694 122.133 120.300 0.232 0.000 2.331 234 Y HA 0.160 4.668 4.550 -0.071 0.000 0.338 234 Y C 0.495 176.314 175.900 -0.136 0.000 0.976 234 Y CA -0.707 57.438 58.100 0.075 0.000 1.137 234 Y CB 1.678 40.034 38.460 -0.173 0.000 1.172 234 Y HN 0.424 nan 8.280 nan 0.000 0.478 235 Q N 3.951 123.617 119.800 -0.222 0.000 2.257 235 Q HA 0.613 4.905 4.340 -0.078 0.000 0.255 235 Q C -1.301 174.511 176.000 -0.313 0.000 0.920 235 Q CA -0.926 54.372 55.803 -0.841 0.000 0.927 235 Q CB 1.491 29.674 28.738 -0.925 0.000 1.229 235 Q HN 0.650 nan 8.270 nan 0.000 0.433 236 V N 0.645 120.383 119.914 -0.293 0.000 2.715 236 V HA 0.772 4.845 4.120 -0.078 0.000 0.310 236 V C -0.941 175.080 176.094 -0.122 0.000 1.054 236 V CA -0.739 61.499 62.300 -0.103 0.000 0.928 236 V CB 1.898 33.713 31.823 -0.013 0.000 1.007 236 V HN 0.844 nan 8.190 nan 0.000 0.437 237 K N 1.425 121.770 120.400 -0.091 0.000 2.555 237 K HA 0.747 5.020 4.320 -0.078 0.000 0.279 237 K C 0.158 176.664 176.600 -0.156 0.000 0.986 237 K CA -0.150 56.059 56.287 -0.130 0.000 0.880 237 K CB 2.253 34.691 32.500 -0.103 0.000 1.474 237 K HN 1.523 nan 8.250 nan 0.000 0.433 238 G N 0.168 108.801 108.800 -0.279 0.000 2.964 238 G HA2 -0.184 3.729 3.960 -0.078 0.000 0.229 238 G HA3 -0.184 3.729 3.960 -0.078 0.000 0.229 238 G C -0.791 173.740 174.900 -0.614 0.000 1.395 238 G CA -0.302 44.606 45.100 -0.320 0.000 1.060 238 G HN 1.338 nan 8.290 nan 0.000 0.568 239 c N -1.797 116.669 118.600 -0.224 0.000 3.165 239 c HA 0.830 5.353 4.570 -0.078 0.000 0.345 239 c C -0.529 173.606 174.090 0.074 0.000 1.367 239 c CA -0.755 55.544 56.329 -0.051 0.000 1.205 239 c CB 0.727 43.484 42.510 0.412 0.000 1.447 239 c HN 1.319 nan 8.230 nan 0.000 0.451 240 L N 0.750 122.052 121.223 0.132 0.000 2.277 240 L HA 0.853 5.146 4.340 -0.078 0.000 0.254 240 L C 0.465 177.400 176.870 0.108 0.000 1.044 240 L CA -0.485 54.424 54.840 0.116 0.000 0.842 240 L CB 1.871 44.019 42.059 0.149 0.000 1.422 240 L HN 1.151 nan 8.230 nan 0.000 0.422 241 A N 0.807 123.659 122.820 0.054 0.000 2.316 241 A HA 0.410 4.683 4.320 -0.078 0.000 0.284 241 A C -0.068 177.519 177.584 0.005 0.000 1.115 241 A CA -0.324 51.723 52.037 0.016 0.000 0.812 241 A CB 0.484 19.468 19.000 -0.027 0.000 1.064 241 A HN 0.730 nan 8.150 nan 0.000 0.489 242 R N 1.026 121.518 120.500 -0.014 0.000 2.566 242 R HA 0.039 4.332 4.340 -0.078 0.000 0.273 242 R C -0.595 175.623 176.300 -0.137 0.000 0.981 242 R CA 1.035 57.113 56.100 -0.038 0.000 1.091 242 R CB 0.048 30.318 30.300 -0.049 0.000 0.924 242 R HN 0.830 nan 8.270 nan 0.000 0.411 243 Q N 2.501 122.251 119.800 -0.084 0.000 2.379 243 Q HA 0.171 4.464 4.340 -0.078 0.000 0.278 243 Q C -0.567 175.434 176.000 0.001 0.000 1.068 243 Q CA -0.803 54.915 55.803 -0.141 0.000 0.816 243 Q CB 1.461 30.185 28.738 -0.023 0.000 1.387 243 Q HN 0.538 nan 8.270 nan 0.000 0.413 244 Y N 0.760 121.102 120.300 0.070 0.000 2.163 244 Y HA 0.088 4.590 4.550 -0.080 0.000 0.288 244 Y C 0.631 176.583 175.900 0.087 0.000 1.112 244 Y CA 0.515 58.655 58.100 0.066 0.000 1.104 244 Y CB -0.063 38.422 38.460 0.042 0.000 1.016 244 Y HN 0.396 nan 8.280 nan 0.000 0.497 245 K N 1.785 122.335 120.400 0.250 0.000 2.286 245 K HA 0.063 4.335 4.320 -0.078 0.000 0.256 245 K C -2.352 174.388 176.600 0.233 0.000 0.999 245 K CA -1.354 55.050 56.287 0.195 0.000 0.908 245 K CB -0.456 32.136 32.500 0.153 0.000 0.981 245 K HN 0.046 nan 8.250 nan 0.000 0.500 246 P HA 0.222 nan 4.420 nan 0.000 0.279 246 P C -1.131 176.326 177.300 0.263 0.000 1.252 246 P CA -0.338 62.863 63.100 0.169 0.000 0.811 246 P CB 0.520 32.277 31.700 0.095 0.000 1.035 247 F N -1.949 118.041 119.950 0.068 0.000 2.869 247 F HA 0.812 5.281 4.527 -0.096 0.000 0.325 247 F C -0.847 175.008 175.800 0.092 0.000 1.184 247 F CA -1.236 56.798 58.000 0.057 0.000 0.951 247 F CB 0.770 39.787 39.000 0.028 0.000 1.421 247 F HN 0.404 nan 8.300 nan 0.000 0.501 248 G N 1.605 110.592 108.800 0.311 0.000 2.416 248 G HA2 0.601 4.513 3.960 -0.078 0.000 0.324 248 G HA3 0.601 4.513 3.960 -0.078 0.000 0.324 248 G C -1.880 173.162 174.900 0.238 0.000 1.194 248 G CA -0.817 44.419 45.100 0.227 0.000 0.922 248 G HN 0.771 nan 8.290 nan 0.000 0.467 249 L N 2.329 123.634 121.223 0.137 0.000 2.272 249 L HA 0.346 4.639 4.340 -0.078 0.000 0.289 249 L C 0.507 177.251 176.870 -0.210 0.000 1.032 249 L CA -0.448 54.356 54.840 -0.060 0.000 0.810 249 L CB 1.573 43.539 42.059 -0.155 0.000 1.205 249 L HN 0.432 nan 8.230 nan 0.000 0.422 250 S N 2.780 118.301 115.700 -0.299 0.000 2.617 250 S HA 0.660 5.083 4.470 -0.078 0.000 0.269 250 S C -0.801 173.360 174.600 -0.732 0.000 1.292 250 S CA -0.163 57.834 58.200 -0.339 0.000 1.010 250 S CB 0.753 63.832 63.200 -0.202 0.000 0.944 250 S HN 0.278 nan 8.310 nan 0.000 0.536 251 F N 0.271 119.869 119.950 -0.587 0.000 2.608 251 F HA 0.536 5.017 4.527 -0.077 0.000 0.309 251 F C 0.203 175.586 175.800 -0.694 0.000 1.103 251 F CA -0.927 56.637 58.000 -0.727 0.000 0.954 251 F CB 1.232 39.423 39.000 -1.349 0.000 1.267 251 F HN 0.628 nan 8.300 nan 0.000 0.444 252 A N 1.726 124.461 122.820 -0.141 0.000 2.351 252 A HA 0.642 4.915 4.320 -0.078 0.000 0.257 252 A C -0.649 176.934 177.584 -0.002 0.000 1.087 252 A CA -0.449 51.527 52.037 -0.103 0.000 0.798 252 A CB 0.485 19.471 19.000 -0.023 0.000 1.033 252 A HN 0.548 nan 8.150 nan 0.000 0.488 253 V N 2.588 122.491 119.914 -0.018 0.000 2.465 253 V HA 0.137 4.210 4.120 -0.078 0.000 0.279 253 V C 0.650 176.796 176.094 0.087 0.000 1.045 253 V CA -0.205 62.139 62.300 0.072 0.000 0.938 253 V CB 1.233 32.851 31.823 -0.342 0.000 0.986 253 V HN 1.047 nan 8.190 nan 0.000 0.467 254 Q N 2.381 122.285 119.800 0.174 0.000 2.274 254 Q HA 0.120 4.413 4.340 -0.078 0.000 0.198 254 Q C 0.985 177.006 176.000 0.035 0.000 0.955 254 Q CA 0.494 56.333 55.803 0.060 0.000 0.859 254 Q CB -0.204 28.531 28.738 -0.005 0.000 0.956 254 Q HN 0.679 nan 8.270 nan 0.000 0.516 255 N N 2.020 120.757 118.700 0.062 0.000 2.439 255 N HA 0.008 4.701 4.740 -0.078 0.000 0.243 255 N C 0.555 176.104 175.510 0.064 0.000 1.088 255 N CA 0.334 53.415 53.050 0.051 0.000 0.940 255 N CB 0.930 39.450 38.487 0.056 0.000 1.180 255 N HN 0.192 nan 8.380 nan 0.000 0.505 256 T N -0.071 114.491 114.554 0.013 0.000 3.009 256 T HA 0.002 4.305 4.350 -0.078 0.000 0.258 256 T C 1.093 175.785 174.700 -0.013 0.000 1.063 256 T CA 0.439 62.533 62.100 -0.010 0.000 1.139 256 T CB 0.054 68.875 68.868 -0.078 0.000 0.890 256 T HN 0.175 nan 8.240 nan 0.000 0.471 257 D N 2.487 122.869 120.400 -0.031 0.000 2.127 257 D HA -0.097 4.496 4.640 -0.078 0.000 0.190 257 D C 2.427 178.735 176.300 0.013 0.000 1.000 257 D CA 1.986 55.965 54.000 -0.035 0.000 0.839 257 D CB -0.732 40.061 40.800 -0.011 0.000 0.955 257 D HN 0.558 nan 8.370 nan 0.000 0.446 258 A N -0.457 122.394 122.820 0.052 0.000 1.930 258 A HA -0.186 4.087 4.320 -0.078 0.000 0.217 258 A C 2.207 179.850 177.584 0.098 0.000 1.175 258 A CA 1.152 53.228 52.037 0.065 0.000 0.627 258 A CB -1.066 17.973 19.000 0.065 0.000 0.815 258 A HN 0.341 nan 8.150 nan 0.000 0.443 259 Y N 0.523 120.819 120.300 -0.006 0.000 2.256 259 Y HA -0.162 4.338 4.550 -0.083 0.000 0.288 259 Y C 2.531 178.425 175.900 -0.011 0.000 1.155 259 Y CA 1.327 59.428 58.100 0.002 0.000 1.203 259 Y CB -0.167 38.304 38.460 0.018 0.000 0.980 259 Y HN 0.323 nan 8.280 nan 0.000 0.530 260 A N -0.764 122.127 122.820 0.118 0.000 1.984 260 A HA 0.175 4.448 4.320 -0.078 0.000 0.214 260 A C 2.280 179.873 177.584 0.016 0.000 1.173 260 A CA 0.915 52.972 52.037 0.032 0.000 0.673 260 A CB -1.032 17.886 19.000 -0.136 0.000 0.830 260 A HN 0.458 nan 8.150 nan 0.000 0.453 261 A N 0.132 122.959 122.820 0.011 0.000 1.929 261 A HA 0.255 4.528 4.320 -0.078 0.000 0.216 261 A C 2.432 180.004 177.584 -0.020 0.000 1.176 261 A CA 1.743 53.783 52.037 0.004 0.000 0.628 261 A CB -0.852 18.158 19.000 0.017 0.000 0.816 261 A HN 0.877 nan 8.150 nan 0.000 0.444 262 A N 0.255 123.053 122.820 -0.038 0.000 1.858 262 A HA -0.102 4.171 4.320 -0.078 0.000 0.216 262 A C 2.107 179.637 177.584 -0.091 0.000 1.190 262 A CA 1.557 53.554 52.037 -0.067 0.000 0.617 262 A CB -0.703 18.233 19.000 -0.108 0.000 0.827 262 A HN 0.463 nan 8.150 nan 0.000 0.443 263 I N -0.406 120.081 120.570 -0.139 0.000 2.151 263 I HA -0.305 3.817 4.170 -0.078 0.000 0.243 263 I C 2.360 178.459 176.117 -0.030 0.000 1.080 263 I CA 1.546 62.783 61.300 -0.106 0.000 1.339 263 I CB -0.334 37.602 38.000 -0.106 0.000 1.039 263 I HN 0.327 nan 8.210 nan 0.000 0.409 264 I N 0.181 120.742 120.570 -0.015 0.000 2.208 264 I HA -0.366 3.757 4.170 -0.078 0.000 0.245 264 I C 2.607 178.691 176.117 -0.056 0.000 1.097 264 I CA 1.640 62.925 61.300 -0.025 0.000 1.363 264 I CB -0.288 37.688 38.000 -0.040 0.000 1.051 264 I HN 0.314 nan 8.210 nan 0.000 0.413 265 Q N -0.013 119.755 119.800 -0.053 0.000 2.119 265 Q HA -0.170 4.123 4.340 -0.078 0.000 0.201 265 Q C 2.342 178.351 176.000 0.014 0.000 0.972 265 Q CA 1.135 56.929 55.803 -0.015 0.000 0.847 265 Q CB -0.083 28.685 28.738 0.050 0.000 0.903 265 Q HN 0.473 nan 8.270 nan 0.000 0.433 266 R N 0.583 121.083 120.500 0.001 0.000 2.091 266 R HA -0.191 4.102 4.340 -0.078 0.000 0.238 266 R C 2.213 178.540 176.300 0.044 0.000 1.136 266 R CA 1.485 57.592 56.100 0.011 0.000 0.959 266 R CB -0.336 29.955 30.300 -0.014 0.000 0.856 266 R HN 0.411 nan 8.270 nan 0.000 0.437 267 Q N 0.650 120.478 119.800 0.047 0.000 2.084 267 Q HA -0.114 4.179 4.340 -0.078 0.000 0.202 267 Q C 2.312 178.308 176.000 -0.006 0.000 0.978 267 Q CA 1.238 57.091 55.803 0.083 0.000 0.844 267 Q CB -0.141 28.641 28.738 0.075 0.000 0.898 267 Q HN 0.359 nan 8.270 nan 0.000 0.426 268 L N 0.050 121.252 121.223 -0.036 0.000 2.093 268 L HA -0.171 4.122 4.340 -0.078 0.000 0.208 268 L C 2.517 179.391 176.870 0.007 0.000 1.085 268 L CA 1.006 55.819 54.840 -0.044 0.000 0.755 268 L CB -0.357 41.682 42.059 -0.034 0.000 0.904 268 L HN 0.139 nan 8.230 nan 0.000 0.435 269 R N 0.296 120.819 120.500 0.039 0.000 2.103 269 R HA -0.216 4.077 4.340 -0.078 0.000 0.234 269 R C 2.343 178.676 176.300 0.054 0.000 1.132 269 R CA 1.641 57.769 56.100 0.047 0.000 0.925 269 R CB -0.384 29.944 30.300 0.046 0.000 0.842 269 R HN 0.228 nan 8.270 nan 0.000 0.430 270 K N 0.679 121.131 120.400 0.086 0.000 2.286 270 K HA -0.128 4.145 4.320 -0.078 0.000 0.203 270 K C 1.798 178.481 176.600 0.137 0.000 1.045 270 K CA 1.021 57.387 56.287 0.131 0.000 0.935 270 K CB -0.013 32.621 32.500 0.224 0.000 0.737 270 K HN 0.222 nan 8.250 nan 0.000 0.460 271 L N -0.836 120.428 121.223 0.068 0.000 2.567 271 L HA 0.112 4.405 4.340 -0.078 0.000 0.225 271 L C 1.033 177.907 176.870 0.007 0.000 1.119 271 L CA 0.350 55.194 54.840 0.007 0.000 0.871 271 L CB 0.164 42.136 42.059 -0.145 0.000 1.036 271 L HN 0.329 nan 8.230 nan 0.000 0.459 272 G N 1.452 110.264 108.800 0.020 0.000 2.176 272 G HA2 -0.247 3.666 3.960 -0.078 0.000 0.252 272 G HA3 -0.247 3.666 3.960 -0.078 0.000 0.252 272 G C 0.181 175.087 174.900 0.011 0.000 1.024 272 G CA -0.145 44.966 45.100 0.017 0.000 0.755 272 G HN 0.245 nan 8.290 nan 0.000 0.507 273 I N 0.822 121.396 120.570 0.008 0.000 2.304 273 I HA 0.280 4.403 4.170 -0.078 0.000 0.291 273 I C 0.701 176.852 176.117 0.057 0.000 1.018 273 I CA -0.724 60.586 61.300 0.017 0.000 1.260 273 I CB 1.311 39.307 38.000 -0.006 0.000 1.390 273 I HN 0.427 nan 8.210 nan 0.000 0.475 274 E N 7.471 127.706 120.200 0.058 0.000 2.070 274 E HA 0.153 4.455 4.350 -0.078 0.000 0.282 274 E C -1.628 175.048 176.600 0.126 0.000 1.104 274 E CA -0.358 56.083 56.400 0.068 0.000 0.876 274 E CB 0.573 30.290 29.700 0.028 0.000 1.055 274 E HN 0.458 nan 8.360 nan 0.000 0.401 275 F N 5.179 125.120 119.950 -0.014 0.000 2.458 275 F HA 0.432 4.912 4.527 -0.078 0.000 0.336 275 F C -0.230 175.564 175.800 -0.010 0.000 1.114 275 F CA -0.812 57.180 58.000 -0.012 0.000 0.987 275 F CB 1.341 40.334 39.000 -0.013 0.000 1.130 275 F HN 0.442 nan 8.300 nan 0.000 0.458 276 N N 3.661 121.902 118.700 -0.765 0.000 2.194 276 N HA 0.160 4.853 4.740 -0.078 0.000 0.231 276 N C 0.350 175.381 175.510 -0.799 0.000 1.247 276 N CA -0.014 52.646 53.050 -0.649 0.000 0.884 276 N CB 1.365 39.682 38.487 -0.283 0.000 1.146 276 N HN 0.774 nan 8.380 nan 0.000 0.516 277 G N 0.567 108.508 108.800 -1.431 0.000 2.531 277 G HA2 0.356 4.269 3.960 -0.078 0.000 0.281 277 G HA3 0.356 4.269 3.960 -0.078 0.000 0.281 277 G C 0.227 174.964 174.900 -0.272 0.000 1.382 277 G CA -0.256 44.483 45.100 -0.601 0.000 1.045 277 G HN -0.067 nan 8.290 nan 0.000 0.533 278 K N -1.721 118.699 120.400 0.033 0.000 2.318 278 K HA 0.503 4.776 4.320 -0.078 0.000 0.243 278 K C -0.814 175.948 176.600 0.269 0.000 1.047 278 K CA -0.476 55.888 56.287 0.127 0.000 0.937 278 K CB 1.335 33.879 32.500 0.072 0.000 1.225 278 K HN 0.107 nan 8.250 nan 0.000 0.506 279 V N 2.737 122.752 119.914 0.168 0.000 2.350 279 V HA 0.286 4.359 4.120 -0.078 0.000 0.285 279 V C -0.528 175.616 176.094 0.084 0.000 1.014 279 V CA -0.741 61.636 62.300 0.129 0.000 0.831 279 V CB 0.861 32.742 31.823 0.098 0.000 1.000 279 V HN 0.467 nan 8.190 nan 0.000 0.433 280 L N 5.839 127.107 121.223 0.074 0.000 2.309 280 L HA 0.593 4.885 4.340 -0.078 0.000 0.282 280 L C -0.302 176.598 176.870 0.050 0.000 1.036 280 L CA -0.487 54.387 54.840 0.056 0.000 0.806 280 L CB 1.517 43.608 42.059 0.053 0.000 1.220 280 L HN 0.467 nan 8.230 nan 0.000 0.429 281 L N 3.998 125.247 121.223 0.043 0.000 2.679 281 L HA 0.366 4.659 4.340 -0.078 0.000 0.238 281 L C -2.092 174.800 176.870 0.037 0.000 1.330 281 L CA -1.524 53.340 54.840 0.041 0.000 0.935 281 L CB 0.406 42.486 42.059 0.034 0.000 1.243 281 L HN 0.423 nan 8.230 nan 0.000 0.484 282 P HA 0.124 nan 4.420 nan 0.000 0.271 282 P C 0.149 177.471 177.300 0.036 0.000 1.244 282 P CA -0.222 62.900 63.100 0.036 0.000 0.793 282 P CB 0.909 32.632 31.700 0.038 0.000 0.984 283 Q N -0.848 118.972 119.800 0.034 0.000 2.352 283 Q HA 0.088 4.381 4.340 -0.078 0.000 0.212 283 Q C 0.067 176.092 176.000 0.041 0.000 0.888 283 Q CA 0.364 56.187 55.803 0.034 0.000 0.934 283 Q CB 0.359 29.114 28.738 0.028 0.000 1.093 283 Q HN 0.354 nan 8.270 nan 0.000 0.523 284 K N 1.686 122.111 120.400 0.042 0.000 2.095 284 K HA 0.378 4.651 4.320 -0.078 0.000 0.252 284 K C -2.531 174.103 176.600 0.056 0.000 0.977 284 K CA -2.008 54.308 56.287 0.048 0.000 0.900 284 K CB 0.428 32.952 32.500 0.039 0.000 1.060 284 K HN -0.124 nan 8.250 nan 0.000 0.449 285 P HA 0.010 nan 4.420 nan 0.000 0.269 285 P C -0.808 176.524 177.300 0.053 0.000 1.209 285 P CA -0.063 63.080 63.100 0.072 0.000 0.776 285 P CB 0.573 32.331 31.700 0.096 0.000 0.876 286 Q N 1.799 121.627 119.800 0.047 0.000 2.347 286 Q HA 0.276 4.569 4.340 -0.078 0.000 0.262 286 Q C -0.273 175.746 176.000 0.031 0.000 0.980 286 Q CA -0.694 55.131 55.803 0.036 0.000 0.867 286 Q CB 1.323 30.080 28.738 0.031 0.000 1.242 286 Q HN 0.377 nan 8.270 nan 0.000 0.453 287 Q N 1.060 120.877 119.800 0.028 0.000 2.293 287 Q HA 0.628 4.921 4.340 -0.078 0.000 0.263 287 Q C 0.042 176.052 176.000 0.017 0.000 1.002 287 Q CA 0.218 56.036 55.803 0.024 0.000 0.910 287 Q CB 1.361 30.112 28.738 0.022 0.000 1.185 287 Q HN 0.818 nan 8.270 nan 0.000 0.401 288 G N 1.332 110.140 108.800 0.013 0.000 2.721 288 G HA2 0.481 4.394 3.960 -0.078 0.000 0.296 288 G HA3 0.481 4.394 3.960 -0.078 0.000 0.296 288 G C -1.683 173.220 174.900 0.005 0.000 1.383 288 G CA -0.770 44.334 45.100 0.008 0.000 0.788 288 G HN 0.512 nan 8.290 nan 0.000 0.500 289 Q N 0.062 119.862 119.800 0.001 0.000 2.325 289 Q HA 0.536 4.829 4.340 -0.078 0.000 0.262 289 Q C -0.480 175.516 176.000 -0.007 0.000 0.968 289 Q CA -0.838 54.964 55.803 -0.001 0.000 0.877 289 Q CB 1.647 30.385 28.738 -0.001 0.000 1.253 289 Q HN 0.600 nan 8.270 nan 0.000 0.448 290 L N 5.213 126.432 121.223 -0.006 0.000 2.737 290 L HA -0.052 4.241 4.340 -0.078 0.000 0.275 290 L C -0.625 176.236 176.870 -0.015 0.000 1.179 290 L CA 1.079 55.912 54.840 -0.012 0.000 0.970 290 L CB 0.016 42.070 42.059 -0.009 0.000 1.268 290 L HN 1.027 nan 8.230 nan 0.000 0.485 291 L N 5.118 126.328 121.223 -0.021 0.000 2.408 291 L HA 0.518 4.811 4.340 -0.078 0.000 0.215 291 L C 0.784 177.640 176.870 -0.024 0.000 1.081 291 L CA 0.703 55.530 54.840 -0.022 0.000 0.840 291 L CB -0.145 41.897 42.059 -0.028 0.000 1.002 291 L HN 0.889 nan 8.230 nan 0.000 0.468 292 A N -0.101 122.703 122.820 -0.027 0.000 2.549 292 A HA 0.591 4.864 4.320 -0.078 0.000 0.291 292 A C -1.620 175.950 177.584 -0.024 0.000 1.034 292 A CA -0.679 51.343 52.037 -0.024 0.000 0.655 292 A CB 1.083 20.066 19.000 -0.028 0.000 1.299 292 A HN -0.004 nan 8.150 nan 0.000 0.427 293 K N 0.985 121.380 120.400 -0.007 0.000 2.568 293 K HA 0.669 4.942 4.320 -0.078 0.000 0.273 293 K C -1.807 174.822 176.600 0.049 0.000 0.951 293 K CA -0.770 55.517 56.287 0.001 0.000 0.854 293 K CB 1.831 34.321 32.500 -0.018 0.000 1.424 293 K HN 0.976 nan 8.250 nan 0.000 0.427 294 H N 3.068 122.112 119.070 -0.044 0.000 2.679 294 H HA 0.475 4.984 4.556 -0.079 0.000 0.360 294 H C -1.538 173.781 175.328 -0.016 0.000 1.105 294 H CA -0.743 55.290 56.048 -0.024 0.000 1.196 294 H CB 1.497 31.248 29.762 -0.019 0.000 1.636 294 H HN 0.535 nan 8.280 nan 0.000 0.531 295 L N 3.924 124.728 121.223 -0.700 0.000 2.362 295 L HA 0.234 4.527 4.340 -0.078 0.000 0.275 295 L C 0.685 177.291 176.870 -0.441 0.000 0.998 295 L CA -0.886 53.718 54.840 -0.393 0.000 0.820 295 L CB 2.075 43.986 42.059 -0.246 0.000 1.270 295 L HN 0.656 nan 8.230 nan 0.000 0.415 296 S N 2.133 117.742 115.700 -0.151 0.000 2.589 296 S HA 0.267 4.690 4.470 -0.078 0.000 0.265 296 S C 0.088 174.673 174.600 -0.025 0.000 1.342 296 S CA -0.779 57.421 58.200 0.001 0.000 1.005 296 S CB 0.694 64.001 63.200 0.179 0.000 0.909 296 S HN 0.504 nan 8.310 nan 0.000 0.555 297 K N 1.421 121.843 120.400 0.036 0.000 2.402 297 K HA 0.132 4.405 4.320 -0.078 0.000 0.265 297 K C -2.218 174.406 176.600 0.040 0.000 0.978 297 K CA -0.781 55.527 56.287 0.036 0.000 0.913 297 K CB -0.526 32.012 32.500 0.064 0.000 0.954 297 K HN 0.539 nan 8.250 nan 0.000 0.511 298 P HA 0.052 nan 4.420 nan 0.000 0.283 298 P C 0.630 177.996 177.300 0.110 0.000 1.278 298 P CA -0.599 62.526 63.100 0.043 0.000 0.834 298 P CB 0.671 32.385 31.700 0.023 0.000 1.150 299 L N 1.777 123.100 121.223 0.167 0.000 2.054 299 L HA -0.187 4.106 4.340 -0.078 0.000 0.220 299 L C -0.938 176.009 176.870 0.129 0.000 1.081 299 L CA 3.064 58.016 54.840 0.187 0.000 0.780 299 L CB -2.528 39.641 42.059 0.183 0.000 0.893 299 L HN 0.388 nan 8.230 nan 0.000 0.438 300 P HA -0.079 nan 4.420 nan 0.000 0.219 300 P C 0.975 178.324 177.300 0.082 0.000 1.150 300 P CA 1.399 64.554 63.100 0.092 0.000 0.814 300 P CB -0.097 31.649 31.700 0.077 0.000 0.787 301 D N -0.459 119.989 120.400 0.081 0.000 2.103 301 D HA -0.057 4.536 4.640 -0.078 0.000 0.199 301 D C 2.152 178.505 176.300 0.088 0.000 0.978 301 D CA 0.870 54.914 54.000 0.074 0.000 0.829 301 D CB -0.684 40.157 40.800 0.068 0.000 0.981 301 D HN 0.154 nan 8.370 nan 0.000 0.464 302 L N 0.849 122.143 121.223 0.118 0.000 1.978 302 L HA -0.230 4.063 4.340 -0.078 0.000 0.218 302 L C 2.738 179.676 176.870 0.113 0.000 1.075 302 L CA 1.199 56.126 54.840 0.145 0.000 0.767 302 L CB -0.661 41.530 42.059 0.221 0.000 0.890 302 L HN 0.024 nan 8.230 nan 0.000 0.434 303 L N -0.438 120.847 121.223 0.103 0.000 2.083 303 L HA -0.236 4.057 4.340 -0.078 0.000 0.209 303 L C 2.664 179.561 176.870 0.045 0.000 1.083 303 L CA 1.365 56.248 54.840 0.072 0.000 0.752 303 L CB -0.556 41.547 42.059 0.075 0.000 0.899 303 L HN 0.275 nan 8.230 nan 0.000 0.433 304 K N 0.877 121.309 120.400 0.054 0.000 2.057 304 K HA -0.230 4.043 4.320 -0.078 0.000 0.207 304 K C 2.215 178.833 176.600 0.030 0.000 1.049 304 K CA 1.496 57.808 56.287 0.041 0.000 0.931 304 K CB 0.008 32.536 32.500 0.048 0.000 0.714 304 K HN 0.090 nan 8.250 nan 0.000 0.440 305 K N 0.256 120.681 120.400 0.042 0.000 2.007 305 K HA -0.120 4.153 4.320 -0.078 0.000 0.206 305 K C 2.230 178.844 176.600 0.024 0.000 1.047 305 K CA 1.468 57.778 56.287 0.037 0.000 0.937 305 K CB -0.169 32.362 32.500 0.053 0.000 0.718 305 K HN 0.178 nan 8.250 nan 0.000 0.438 306 M N 0.392 120.011 119.600 0.031 0.000 2.110 306 M HA -0.284 4.149 4.480 -0.078 0.000 0.257 306 M C 2.038 178.322 176.300 -0.025 0.000 1.071 306 M CA 1.910 57.219 55.300 0.015 0.000 1.096 306 M CB -0.073 32.546 32.600 0.031 0.000 1.300 306 M HN 0.237 nan 8.290 nan 0.000 0.411 307 M N -0.112 119.455 119.600 -0.055 0.000 2.086 307 M HA -0.182 4.251 4.480 -0.078 0.000 0.261 307 M C 2.018 178.261 176.300 -0.094 0.000 1.067 307 M CA 1.629 56.850 55.300 -0.132 0.000 1.116 307 M CB -1.298 31.174 32.600 -0.214 0.000 1.348 307 M HN 0.225 nan 8.290 nan 0.000 0.407 308 K N 0.320 120.695 120.400 -0.041 0.000 2.057 308 K HA -0.071 4.202 4.320 -0.078 0.000 0.206 308 K C 1.931 178.527 176.600 -0.006 0.000 1.050 308 K CA 1.106 57.387 56.287 -0.011 0.000 0.935 308 K CB -0.116 32.391 32.500 0.012 0.000 0.715 308 K HN 0.377 nan 8.250 nan 0.000 0.439 309 K N -0.137 120.260 120.400 -0.005 0.000 2.352 309 K HA 0.067 4.340 4.320 -0.078 0.000 0.194 309 K C 0.186 176.782 176.600 -0.006 0.000 1.038 309 K CA 0.040 56.327 56.287 0.000 0.000 1.023 309 K CB 0.537 33.042 32.500 0.008 0.000 0.840 309 K HN -0.088 nan 8.250 nan 0.000 0.519 310 S N 2.327 118.018 115.700 -0.016 0.000 3.884 310 S HA -0.129 4.294 4.470 -0.078 0.000 0.374 310 S C -0.604 173.990 174.600 -0.010 0.000 0.971 310 S CA 0.279 58.467 58.200 -0.019 0.000 1.152 310 S CB -1.250 61.938 63.200 -0.019 0.000 0.877 310 S HN 0.475 nan 8.310 nan 0.000 0.491 311 D N 1.087 121.488 120.400 0.000 0.000 2.338 311 D HA 0.159 4.752 4.640 -0.078 0.000 0.255 311 D C 1.241 177.549 176.300 0.014 0.000 1.237 311 D CA -0.324 53.682 54.000 0.009 0.000 0.883 311 D CB 0.353 41.168 40.800 0.024 0.000 1.087 311 D HN 0.391 nan 8.370 nan 0.000 0.485 312 N N 3.042 121.745 118.700 0.005 0.000 2.309 312 N HA -0.138 4.555 4.740 -0.078 0.000 0.182 312 N C 1.372 176.901 175.510 0.033 0.000 1.018 312 N CA 0.933 53.988 53.050 0.009 0.000 0.876 312 N CB 0.077 38.560 38.487 -0.006 0.000 0.972 312 N HN 0.632 nan 8.380 nan 0.000 0.434 313 Q N 0.135 119.953 119.800 0.029 0.000 2.163 313 Q HA 0.148 4.441 4.340 -0.078 0.000 0.198 313 Q C 2.002 178.035 176.000 0.054 0.000 0.954 313 Q CA 0.521 56.344 55.803 0.033 0.000 0.851 313 Q CB 0.107 28.849 28.738 0.007 0.000 0.928 313 Q HN 0.369 nan 8.270 nan 0.000 0.459 314 I N 1.152 121.763 120.570 0.068 0.000 2.163 314 I HA -0.295 3.828 4.170 -0.078 0.000 0.243 314 I C 2.511 178.719 176.117 0.151 0.000 1.085 314 I CA 1.079 62.451 61.300 0.120 0.000 1.347 314 I CB -0.528 37.544 38.000 0.119 0.000 1.044 314 I HN 0.145 nan 8.210 nan 0.000 0.408 315 A N 0.649 123.536 122.820 0.112 0.000 1.865 315 A HA -0.254 4.019 4.320 -0.078 0.000 0.217 315 A C 1.975 179.665 177.584 0.176 0.000 1.191 315 A CA 2.298 54.408 52.037 0.121 0.000 0.623 315 A CB -0.624 18.412 19.000 0.060 0.000 0.826 315 A HN 0.370 nan 8.150 nan 0.000 0.444 316 D N -0.550 119.943 120.400 0.155 0.000 2.323 316 D HA -0.020 4.573 4.640 -0.078 0.000 0.209 316 D C 2.249 178.674 176.300 0.208 0.000 0.973 316 D CA 1.262 55.395 54.000 0.223 0.000 0.874 316 D CB -0.025 40.926 40.800 0.251 0.000 0.930 316 D HN 0.562 nan 8.370 nan 0.000 0.521 317 S N 0.078 115.880 115.700 0.170 0.000 2.406 317 S HA 0.031 4.454 4.470 -0.078 0.000 0.224 317 S C 2.235 177.031 174.600 0.327 0.000 1.030 317 S CA 0.077 58.383 58.200 0.177 0.000 0.958 317 S CB -0.274 62.942 63.200 0.027 0.000 0.811 317 S HN 0.158 nan 8.310 nan 0.000 0.489 318 L N 0.295 121.718 121.223 0.333 0.000 2.017 318 L HA -0.069 4.223 4.340 -0.078 0.000 0.208 318 L C 2.413 179.389 176.870 0.176 0.000 1.073 318 L CA 1.595 56.587 54.840 0.253 0.000 0.745 318 L CB -0.648 41.525 42.059 0.191 0.000 0.894 318 L HN 0.200 nan 8.230 nan 0.000 0.432 319 F N 0.978 120.970 119.950 0.070 0.000 2.039 319 F HA -0.370 4.110 4.527 -0.078 0.000 0.296 319 F C 2.809 178.625 175.800 0.026 0.000 1.119 319 F CA 2.011 60.043 58.000 0.054 0.000 1.211 319 F CB -0.343 38.722 39.000 0.109 0.000 0.956 319 F HN -0.109 nan 8.300 nan 0.000 0.496 320 R N -0.476 120.084 120.500 0.099 0.000 2.115 320 R HA -0.069 4.224 4.340 -0.078 0.000 0.230 320 R C 2.359 178.694 176.300 0.059 0.000 1.111 320 R CA 0.953 57.040 56.100 -0.021 0.000 0.976 320 R CB -0.668 29.593 30.300 -0.064 0.000 0.870 320 R HN 0.418 nan 8.270 nan 0.000 0.445 321 A N 0.407 123.300 122.820 0.122 0.000 1.972 321 A HA -0.110 4.162 4.320 -0.078 0.000 0.219 321 A C 2.216 179.812 177.584 0.020 0.000 1.169 321 A CA 1.243 53.356 52.037 0.127 0.000 0.635 321 A CB -0.362 18.689 19.000 0.084 0.000 0.810 321 A HN 0.132 nan 8.150 nan 0.000 0.446 322 V N -0.308 119.556 119.914 -0.084 0.000 2.407 322 V HA -0.243 3.830 4.120 -0.078 0.000 0.248 322 V C 2.984 179.030 176.094 -0.081 0.000 1.055 322 V CA 1.923 64.132 62.300 -0.152 0.000 1.049 322 V CB -1.153 30.538 31.823 -0.221 0.000 0.662 322 V HN 0.623 nan 8.190 nan 0.000 0.455 323 A N -0.478 122.320 122.820 -0.037 0.000 1.854 323 A HA -0.168 4.105 4.320 -0.078 0.000 0.214 323 A C 2.098 179.809 177.584 0.212 0.000 1.192 323 A CA 1.595 53.690 52.037 0.098 0.000 0.611 323 A CB -0.751 18.300 19.000 0.084 0.000 0.832 323 A HN 0.474 nan 8.150 nan 0.000 0.442 324 F N 1.677 121.664 119.950 0.062 0.000 2.115 324 F HA -0.287 4.193 4.527 -0.077 0.000 0.300 324 F C 1.874 177.723 175.800 0.081 0.000 1.092 324 F CA 2.318 60.368 58.000 0.083 0.000 1.245 324 F CB -0.199 38.849 39.000 0.080 0.000 0.995 324 F HN 0.243 nan 8.300 nan 0.000 0.481 325 N N -1.225 117.548 118.700 0.122 0.000 2.207 325 N HA -0.148 4.545 4.740 -0.078 0.000 0.182 325 N C 1.699 177.202 175.510 -0.011 0.000 1.020 325 N CA 1.148 54.206 53.050 0.013 0.000 0.858 325 N CB -0.893 37.639 38.487 0.076 0.000 0.991 325 N HN 0.291 nan 8.380 nan 0.000 0.427 326 Y N -0.340 119.837 120.300 -0.205 0.000 2.333 326 Y HA -0.133 4.371 4.550 -0.078 0.000 0.290 326 Y C 1.026 176.684 175.900 -0.404 0.000 1.144 326 Y CA 1.223 59.113 58.100 -0.349 0.000 1.228 326 Y CB -0.058 38.092 38.460 -0.516 0.000 0.985 326 Y HN 0.118 nan 8.280 nan 0.000 0.542 327 Y N -1.214 119.053 120.300 -0.054 0.000 2.444 327 Y HA 0.196 4.698 4.550 -0.079 0.000 0.252 327 Y C 0.819 176.601 175.900 -0.196 0.000 1.091 327 Y CA -0.407 57.620 58.100 -0.121 0.000 1.276 327 Y CB 0.444 38.865 38.460 -0.064 0.000 1.170 327 Y HN -0.264 nan 8.280 nan 0.000 0.517 328 K N 1.096 121.388 120.400 -0.180 0.000 3.192 328 K HA -0.197 4.076 4.320 -0.078 0.000 0.278 328 K C -0.231 176.154 176.600 -0.358 0.000 1.164 328 K CA 0.889 56.960 56.287 -0.361 0.000 0.816 328 K CB -1.647 30.735 32.500 -0.196 0.000 1.256 328 K HN 0.661 nan 8.250 nan 0.000 0.497 329 R N -1.687 118.619 120.500 -0.324 0.000 2.712 329 R HA 0.431 4.724 4.340 -0.078 0.000 0.272 329 R C -3.035 173.361 176.300 0.160 0.000 1.032 329 R CA -1.513 54.536 56.100 -0.084 0.000 0.874 329 R CB 1.366 31.648 30.300 -0.030 0.000 1.256 329 R HN -0.292 nan 8.270 nan 0.000 0.468 330 P HA -0.032 nan 4.420 nan 0.000 0.264 330 P C -0.882 176.530 177.300 0.186 0.000 1.173 330 P CA 0.300 63.566 63.100 0.277 0.000 0.761 330 P CB 0.380 32.167 31.700 0.145 0.000 0.794 331 A N 2.578 125.499 122.820 0.167 0.000 2.267 331 A HA 0.529 4.801 4.320 -0.078 0.000 0.315 331 A C 0.555 178.133 177.584 -0.009 0.000 1.297 331 A CA -0.399 51.692 52.037 0.091 0.000 0.865 331 A CB 0.341 19.420 19.000 0.131 0.000 1.165 331 A HN 0.541 nan 8.150 nan 0.000 0.513 332 S N 1.496 117.187 115.700 -0.014 0.000 2.655 332 S HA 0.546 4.969 4.470 -0.078 0.000 0.265 332 S C 0.649 175.232 174.600 -0.028 0.000 1.240 332 S CA -0.320 57.872 58.200 -0.013 0.000 0.986 332 S CB 0.076 63.298 63.200 0.035 0.000 0.985 332 S HN 0.434 nan 8.310 nan 0.000 0.562 333 F N 1.254 121.277 119.950 0.123 0.000 2.126 333 F HA -0.096 4.383 4.527 -0.080 0.000 0.299 333 F C 2.669 178.579 175.800 0.183 0.000 1.096 333 F CA 1.597 59.739 58.000 0.238 0.000 1.255 333 F CB -0.808 38.306 39.000 0.190 0.000 0.997 333 F HN 0.470 nan 8.300 nan 0.000 0.479 334 Q N -0.090 119.859 119.800 0.248 0.000 2.096 334 Q HA -0.154 4.139 4.340 -0.078 0.000 0.204 334 Q C 2.244 178.273 176.000 0.048 0.000 0.982 334 Q CA 1.058 56.933 55.803 0.120 0.000 0.850 334 Q CB -0.999 27.768 28.738 0.048 0.000 0.901 334 Q HN 0.265 nan 8.270 nan 0.000 0.422 335 L N 0.109 121.335 121.223 0.006 0.000 2.131 335 L HA -0.057 4.236 4.340 -0.078 0.000 0.210 335 L C 2.052 178.916 176.870 -0.009 0.000 1.092 335 L CA 2.036 56.851 54.840 -0.042 0.000 0.759 335 L CB -1.656 40.368 42.059 -0.059 0.000 0.903 335 L HN 0.401 nan 8.230 nan 0.000 0.435 336 G N -1.671 107.044 108.800 -0.141 0.000 2.394 336 G HA2 -0.199 3.714 3.960 -0.078 0.000 0.215 336 G HA3 -0.199 3.714 3.960 -0.078 0.000 0.215 336 G C 1.574 176.110 174.900 -0.608 0.000 1.165 336 G CA 1.012 45.724 45.100 -0.647 0.000 0.784 336 G HN 0.327 nan 8.290 nan 0.000 0.535 337 T N 1.664 116.174 114.554 -0.074 0.000 2.622 337 T HA -0.127 4.176 4.350 -0.078 0.000 0.266 337 T C 2.318 176.975 174.700 -0.072 0.000 1.047 337 T CA 1.095 63.221 62.100 0.044 0.000 1.159 337 T CB -0.316 68.611 68.868 0.099 0.000 0.863 337 T HN 0.020 nan 8.240 nan 0.000 0.422 338 L N 1.181 122.399 121.223 -0.008 0.000 2.021 338 L HA -0.134 4.159 4.340 -0.078 0.000 0.215 338 L C 2.749 179.646 176.870 0.046 0.000 1.074 338 L CA 2.017 56.889 54.840 0.055 0.000 0.760 338 L CB -1.360 40.796 42.059 0.161 0.000 0.889 338 L HN 0.314 nan 8.230 nan 0.000 0.433 339 A N -1.971 120.870 122.820 0.035 0.000 1.970 339 A HA -0.029 4.244 4.320 -0.078 0.000 0.216 339 A C 2.317 179.715 177.584 -0.310 0.000 1.170 339 A CA 1.258 53.222 52.037 -0.121 0.000 0.645 339 A CB -0.509 18.399 19.000 -0.153 0.000 0.816 339 A HN 0.221 nan 8.150 nan 0.000 0.447 340 V N 0.144 119.883 119.914 -0.291 0.000 2.346 340 V HA -0.201 3.872 4.120 -0.078 0.000 0.244 340 V C 2.354 178.282 176.094 -0.277 0.000 1.037 340 V CA 2.072 64.215 62.300 -0.262 0.000 1.029 340 V CB -0.640 31.094 31.823 -0.148 0.000 0.663 340 V HN 0.498 nan 8.190 nan 0.000 0.454 341 K N 0.611 120.774 120.400 -0.395 0.000 2.020 341 K HA -0.230 4.042 4.320 -0.078 0.000 0.212 341 K C 2.498 178.979 176.600 -0.198 0.000 1.050 341 K CA 1.959 57.908 56.287 -0.564 0.000 0.929 341 K CB -0.501 31.646 32.500 -0.588 0.000 0.714 341 K HN 0.479 nan 8.250 nan 0.000 0.443 342 S N 0.951 116.570 115.700 -0.135 0.000 2.383 342 S HA -0.144 4.279 4.470 -0.078 0.000 0.229 342 S C 1.967 176.539 174.600 -0.045 0.000 1.030 342 S CA 1.118 59.299 58.200 -0.031 0.000 1.002 342 S CB -0.245 62.986 63.200 0.052 0.000 0.829 342 S HN 0.245 nan 8.310 nan 0.000 0.467 343 I N 0.832 121.289 120.570 -0.188 0.000 2.406 343 I HA -0.033 4.090 4.170 -0.078 0.000 0.249 343 I C 2.135 178.189 176.117 -0.106 0.000 1.122 343 I CA 0.786 61.948 61.300 -0.229 0.000 1.431 343 I CB -0.199 37.519 38.000 -0.469 0.000 1.087 343 I HN 0.301 nan 8.210 nan 0.000 0.424 344 L N -0.124 121.075 121.223 -0.040 0.000 2.217 344 L HA -0.172 4.121 4.340 -0.078 0.000 0.211 344 L C 2.409 179.307 176.870 0.046 0.000 1.107 344 L CA 1.080 55.933 54.840 0.021 0.000 0.783 344 L CB -0.525 41.667 42.059 0.222 0.000 0.919 344 L HN 0.297 nan 8.230 nan 0.000 0.442 345 Q N 0.114 119.986 119.800 0.121 0.000 2.167 345 Q HA -0.175 4.118 4.340 -0.078 0.000 0.202 345 Q C 1.999 178.020 176.000 0.034 0.000 0.970 345 Q CA 1.119 56.983 55.803 0.102 0.000 0.855 345 Q CB 0.057 28.870 28.738 0.125 0.000 0.911 345 Q HN 0.377 nan 8.270 nan 0.000 0.438 346 K N 0.027 120.439 120.400 0.020 0.000 2.362 346 K HA -0.093 4.180 4.320 -0.078 0.000 0.200 346 K C 1.468 178.071 176.600 0.006 0.000 1.046 346 K CA 0.640 56.940 56.287 0.023 0.000 0.952 346 K CB 0.328 32.852 32.500 0.039 0.000 0.753 346 K HN 0.116 nan 8.250 nan 0.000 0.466 347 Q N -1.025 118.748 119.800 -0.044 0.000 2.319 347 Q HA 0.103 4.396 4.340 -0.078 0.000 0.202 347 Q C 0.901 176.870 176.000 -0.051 0.000 0.896 347 Q CA 0.671 56.436 55.803 -0.064 0.000 0.942 347 Q CB 1.449 30.013 28.738 -0.289 0.000 1.083 347 Q HN 0.451 nan 8.270 nan 0.000 0.510 348 G N 0.812 109.585 108.800 -0.045 0.000 2.148 348 G HA2 -0.168 3.745 3.960 -0.078 0.000 0.203 348 G HA3 -0.168 3.745 3.960 -0.078 0.000 0.203 348 G C 0.020 174.873 174.900 -0.079 0.000 0.993 348 G CA -0.422 44.660 45.100 -0.029 0.000 0.661 348 G HN 0.201 nan 8.290 nan 0.000 0.518 349 I N 1.378 121.862 120.570 -0.142 0.000 2.371 349 I HA 0.390 4.513 4.170 -0.078 0.000 0.290 349 I C 0.696 176.639 176.117 -0.290 0.000 1.028 349 I CA -0.276 60.865 61.300 -0.265 0.000 1.345 349 I CB 0.880 38.646 38.000 -0.390 0.000 1.407 349 I HN 0.064 nan 8.210 nan 0.000 0.501 350 R N 5.634 125.944 120.500 -0.317 0.000 2.295 350 R HA 0.347 4.640 4.340 -0.078 0.000 0.324 350 R C -0.241 175.867 176.300 -0.320 0.000 0.968 350 R CA -0.389 55.600 56.100 -0.186 0.000 0.837 350 R CB 1.263 31.523 30.300 -0.067 0.000 1.133 350 R HN 0.467 nan 8.270 nan 0.000 0.450 351 F N 0.703 120.651 119.950 -0.003 0.000 2.731 351 F HA 0.149 4.629 4.527 -0.079 0.000 0.298 351 F C 1.865 177.704 175.800 0.066 0.000 1.106 351 F CA 0.637 58.639 58.000 0.003 0.000 1.329 351 F CB 0.277 39.239 39.000 -0.065 0.000 1.100 351 F HN 0.939 nan 8.300 nan 0.000 0.592 352 G N 1.527 110.459 108.800 0.221 0.000 2.583 352 G HA2 -0.407 3.506 3.960 -0.078 0.000 0.292 352 G HA3 -0.407 3.506 3.960 -0.078 0.000 0.292 352 G C 0.392 175.415 174.900 0.205 0.000 1.203 352 G CA 0.640 45.858 45.100 0.197 0.000 0.987 352 G HN 0.397 nan 8.290 nan 0.000 0.554 353 N N 0.828 119.684 118.700 0.260 0.000 2.328 353 N HA 0.450 5.142 4.740 -0.078 0.000 0.247 353 N C 0.121 175.603 175.510 -0.046 0.000 1.165 353 N CA 0.356 53.492 53.050 0.143 0.000 0.873 353 N CB 0.798 39.395 38.487 0.184 0.000 1.125 353 N HN 0.466 nan 8.380 nan 0.000 0.513 354 S N 0.983 116.703 115.700 0.034 0.000 2.561 354 S HA 0.019 4.442 4.470 -0.078 0.000 0.294 354 S C 0.258 174.722 174.600 -0.226 0.000 1.294 354 S CA 0.262 58.369 58.200 -0.154 0.000 1.055 354 S CB 0.436 63.736 63.200 0.167 0.000 0.819 354 S HN 0.208 nan 8.310 nan 0.000 0.503 355 I N 3.955 124.344 120.570 -0.303 0.000 2.354 355 I HA 0.229 4.352 4.170 -0.078 0.000 0.286 355 I C -0.828 175.219 176.117 -0.117 0.000 1.007 355 I CA -0.416 60.772 61.300 -0.187 0.000 1.167 355 I CB 1.016 38.905 38.000 -0.186 0.000 1.320 355 I HN 0.387 nan 8.210 nan 0.000 0.458 356 L N 5.983 127.147 121.223 -0.099 0.000 2.353 356 L HA 0.362 4.655 4.340 -0.078 0.000 0.269 356 L C 1.212 178.082 176.870 -0.001 0.000 1.085 356 L CA 0.251 55.060 54.840 -0.053 0.000 0.938 356 L CB 1.268 43.267 42.059 -0.101 0.000 1.312 356 L HN 0.705 nan 8.230 nan 0.000 0.429 357 A N 1.301 124.083 122.820 -0.063 0.000 2.132 357 A HA 0.182 4.455 4.320 -0.078 0.000 0.213 357 A C 0.379 177.840 177.584 -0.205 0.000 1.154 357 A CA 0.821 52.808 52.037 -0.082 0.000 0.753 357 A CB -0.286 18.643 19.000 -0.117 0.000 0.826 357 A HN 0.618 nan 8.150 nan 0.000 0.469 358 D N -4.609 115.542 120.400 -0.416 0.000 2.759 358 D HA 0.428 5.021 4.640 -0.078 0.000 0.321 358 D C 0.826 176.391 176.300 -1.225 0.000 1.267 358 D CA 0.127 53.661 54.000 -0.777 0.000 0.933 358 D CB 0.436 40.877 40.800 -0.599 0.000 1.431 358 D HN -0.097 nan 8.370 nan 0.000 0.504 359 G N -1.135 106.955 108.800 -1.183 0.000 2.539 359 G HA2 -0.007 3.906 3.960 -0.078 0.000 0.215 359 G HA3 -0.007 3.906 3.960 -0.078 0.000 0.215 359 G C 1.005 175.801 174.900 -0.173 0.000 1.141 359 G CA 0.806 45.547 45.100 -0.598 0.000 0.806 359 G HN 0.523 nan 8.290 nan 0.000 0.533 360 S N -0.957 114.651 115.700 -0.152 0.000 2.517 360 S HA 0.370 4.793 4.470 -0.078 0.000 0.214 360 S C 1.855 176.404 174.600 -0.085 0.000 0.991 360 S CA 0.984 59.139 58.200 -0.074 0.000 0.906 360 S CB 0.260 63.430 63.200 -0.049 0.000 0.789 360 S HN 1.375 nan 8.310 nan 0.000 0.513 361 G N 1.597 110.322 108.800 -0.125 0.000 2.162 361 G HA2 -0.282 3.631 3.960 -0.078 0.000 0.260 361 G HA3 -0.282 3.631 3.960 -0.078 0.000 0.260 361 G C 0.626 175.456 174.900 -0.116 0.000 0.976 361 G CA 0.492 45.529 45.100 -0.105 0.000 0.655 361 G HN 0.492 nan 8.290 nan 0.000 0.533 362 L N 0.804 121.953 121.223 -0.125 0.000 2.013 362 L HA -0.018 4.275 4.340 -0.078 0.000 0.212 362 L C 2.233 179.028 176.870 -0.124 0.000 1.073 362 L CA 1.408 56.177 54.840 -0.119 0.000 0.753 362 L CB -0.669 41.323 42.059 -0.112 0.000 0.890 362 L HN 0.470 nan 8.230 nan 0.000 0.432 363 S N 0.254 115.864 115.700 -0.151 0.000 2.546 363 S HA -0.034 4.389 4.470 -0.078 0.000 0.290 363 S C 1.319 175.880 174.600 -0.066 0.000 1.290 363 S CA -0.385 57.750 58.200 -0.108 0.000 1.069 363 S CB 0.498 63.617 63.200 -0.136 0.000 0.846 363 S HN 0.176 nan 8.310 nan 0.000 0.495 364 R N 2.758 123.235 120.500 -0.039 0.000 2.339 364 R HA -0.023 4.270 4.340 -0.078 0.000 0.199 364 R C 0.449 176.602 176.300 -0.245 0.000 1.018 364 R CA 0.679 56.700 56.100 -0.131 0.000 1.036 364 R CB -0.408 29.798 30.300 -0.157 0.000 0.899 364 R HN 0.745 nan 8.270 nan 0.000 0.473 365 H N -0.661 118.337 119.070 -0.119 0.000 2.553 365 H HA 0.155 4.664 4.556 -0.079 0.000 0.265 365 H C 0.197 175.446 175.328 -0.131 0.000 0.964 365 H CA -0.243 55.736 56.048 -0.116 0.000 1.156 365 H CB 0.137 29.831 29.762 -0.114 0.000 1.411 365 H HN -0.014 nan 8.280 nan 0.000 0.558 366 N N 1.461 120.130 118.700 -0.051 0.000 2.492 366 N HA 0.082 4.775 4.740 -0.078 0.000 0.262 366 N C -0.664 174.775 175.510 -0.117 0.000 1.202 366 N CA 0.455 53.456 53.050 -0.082 0.000 0.926 366 N CB 1.060 39.499 38.487 -0.080 0.000 1.078 366 N HN 0.239 nan 8.380 nan 0.000 0.454 367 L N 2.259 123.387 121.223 -0.159 0.000 2.441 367 L HA 0.487 4.780 4.340 -0.078 0.000 0.270 367 L C -0.773 175.968 176.870 -0.215 0.000 0.973 367 L CA -0.659 54.043 54.840 -0.230 0.000 0.842 367 L CB 2.075 43.863 42.059 -0.452 0.000 1.239 367 L HN 0.148 nan 8.230 nan 0.000 0.406 368 V N 2.497 122.476 119.914 0.109 0.000 3.120 368 V HA 0.855 4.928 4.120 -0.078 0.000 0.303 368 V C -1.054 175.399 176.094 0.600 0.000 1.238 368 V CA -0.275 62.259 62.300 0.390 0.000 1.008 368 V CB 2.350 34.423 31.823 0.416 0.000 1.064 368 V HN 0.761 nan 8.190 nan 0.000 0.434 369 A N 5.954 129.133 122.820 0.598 0.000 2.303 369 A HA 0.827 5.100 4.320 -0.078 0.000 0.317 369 A C -1.901 175.912 177.584 0.381 0.000 1.149 369 A CA -1.576 50.720 52.037 0.431 0.000 0.822 369 A CB 1.117 20.222 19.000 0.175 0.000 1.131 369 A HN 0.709 nan 8.150 nan 0.000 0.493 370 P HA -0.298 nan 4.420 nan 0.000 0.220 370 P C 1.356 178.651 177.300 -0.009 0.000 1.155 370 P CA 2.416 65.462 63.100 -0.089 0.000 0.880 370 P CB 0.105 31.727 31.700 -0.131 0.000 0.790 371 K N -1.443 118.980 120.400 0.039 0.000 2.288 371 K HA -0.027 4.246 4.320 -0.078 0.000 0.201 371 K C 1.395 178.022 176.600 0.046 0.000 1.048 371 K CA 1.583 57.882 56.287 0.020 0.000 0.956 371 K CB -0.981 31.524 32.500 0.008 0.000 0.746 371 K HN 0.059 nan 8.250 nan 0.000 0.461 372 T N 1.204 115.825 114.554 0.112 0.000 2.942 372 T HA -0.069 4.234 4.350 -0.078 0.000 0.265 372 T C 1.619 176.453 174.700 0.223 0.000 1.062 372 T CA 1.148 63.319 62.100 0.118 0.000 1.139 372 T CB -0.103 68.864 68.868 0.165 0.000 0.883 372 T HN 0.208 nan 8.240 nan 0.000 0.468 373 M N 1.630 121.383 119.600 0.254 0.000 2.099 373 M HA 0.115 4.548 4.480 -0.078 0.000 0.262 373 M C 1.962 178.271 176.300 0.015 0.000 1.067 373 M CA 1.225 56.621 55.300 0.161 0.000 1.124 373 M CB -0.928 31.715 32.600 0.073 0.000 1.353 373 M HN 0.165 nan 8.290 nan 0.000 0.410 374 L N -0.080 121.122 121.223 -0.035 0.000 2.051 374 L HA -0.229 4.064 4.340 -0.078 0.000 0.214 374 L C 2.513 179.373 176.870 -0.016 0.000 1.076 374 L CA 2.599 57.397 54.840 -0.069 0.000 0.758 374 L CB -1.273 40.756 42.059 -0.050 0.000 0.890 374 L HN 0.669 nan 8.230 nan 0.000 0.433 375 S N -2.008 113.706 115.700 0.022 0.000 2.387 375 S HA -0.114 4.309 4.470 -0.078 0.000 0.226 375 S C 1.937 176.587 174.600 0.083 0.000 1.026 375 S CA 1.239 59.459 58.200 0.033 0.000 0.972 375 S CB -0.667 62.529 63.200 -0.007 0.000 0.814 375 S HN 0.258 nan 8.310 nan 0.000 0.477 376 V N 2.038 122.023 119.914 0.118 0.000 2.427 376 V HA -0.053 4.020 4.120 -0.078 0.000 0.248 376 V C 2.488 178.719 176.094 0.228 0.000 1.051 376 V CA 1.640 64.057 62.300 0.194 0.000 1.048 376 V CB -0.730 31.285 31.823 0.320 0.000 0.666 376 V HN 0.512 nan 8.190 nan 0.000 0.456 377 L N -0.376 120.917 121.223 0.116 0.000 2.079 377 L HA -0.228 4.065 4.340 -0.078 0.000 0.210 377 L C 2.458 179.483 176.870 0.259 0.000 1.081 377 L CA 1.769 56.680 54.840 0.119 0.000 0.752 377 L CB -0.614 41.270 42.059 -0.291 0.000 0.896 377 L HN 0.400 nan 8.230 nan 0.000 0.433 378 E N -1.124 119.180 120.200 0.173 0.000 2.158 378 E HA -0.204 4.099 4.350 -0.078 0.000 0.191 378 E C 1.959 178.661 176.600 0.169 0.000 0.982 378 E CA 0.753 57.250 56.400 0.162 0.000 0.823 378 E CB -0.030 29.733 29.700 0.105 0.000 0.766 378 E HN 0.448 nan 8.360 nan 0.000 0.468 379 Y N 1.252 121.600 120.300 0.079 0.000 2.200 379 Y HA -0.161 4.342 4.550 -0.079 0.000 0.290 379 Y C 1.883 177.825 175.900 0.071 0.000 1.137 379 Y CA 1.160 59.299 58.100 0.064 0.000 1.163 379 Y CB -0.098 38.403 38.460 0.069 0.000 0.988 379 Y HN -0.083 nan 8.280 nan 0.000 0.518 380 I N 0.339 121.030 120.570 0.201 0.000 2.118 380 I HA -0.400 3.723 4.170 -0.078 0.000 0.241 380 I C 2.677 178.752 176.117 -0.069 0.000 1.070 380 I CA 1.666 63.024 61.300 0.097 0.000 1.327 380 I CB -0.719 37.458 38.000 0.296 0.000 1.034 380 I HN 0.364 nan 8.210 nan 0.000 0.405 381 A N 0.162 122.957 122.820 -0.041 0.000 1.873 381 A HA -0.247 4.026 4.320 -0.078 0.000 0.215 381 A C 2.365 179.862 177.584 -0.145 0.000 1.186 381 A CA 1.809 53.741 52.037 -0.175 0.000 0.616 381 A CB -0.558 18.357 19.000 -0.142 0.000 0.823 381 A HN 0.346 nan 8.150 nan 0.000 0.442 382 K N -0.413 119.921 120.400 -0.111 0.000 2.113 382 K HA -0.156 4.117 4.320 -0.078 0.000 0.208 382 K C 0.815 177.308 176.600 -0.179 0.000 1.047 382 K CA 1.708 57.924 56.287 -0.119 0.000 0.928 382 K CB -0.122 32.322 32.500 -0.092 0.000 0.716 382 K HN 0.455 nan 8.250 nan 0.000 0.446 383 N N 0.564 119.096 118.700 -0.279 0.000 2.203 383 N HA -0.061 4.632 4.740 -0.078 0.000 0.207 383 N C 0.856 176.212 175.510 -0.255 0.000 1.130 383 N CA 0.172 53.026 53.050 -0.326 0.000 0.861 383 N CB 0.744 38.865 38.487 -0.610 0.000 1.005 383 N HN 0.253 nan 8.380 nan 0.000 0.507 384 E N 2.213 122.291 120.200 -0.204 0.000 2.086 384 E HA -0.252 4.051 4.350 -0.078 0.000 0.200 384 E C 1.261 177.753 176.600 -0.179 0.000 1.012 384 E CA 1.709 58.009 56.400 -0.167 0.000 0.812 384 E CB -0.299 29.316 29.700 -0.143 0.000 0.743 384 E HN 0.166 nan 8.360 nan 0.000 0.453 385 D N -0.652 119.666 120.400 -0.136 0.000 2.191 385 D HA -0.196 4.397 4.640 -0.078 0.000 0.195 385 D C 1.443 177.623 176.300 -0.199 0.000 1.003 385 D CA 1.682 55.625 54.000 -0.095 0.000 0.867 385 D CB 0.053 40.816 40.800 -0.063 0.000 0.926 385 D HN 0.255 nan 8.370 nan 0.000 0.450 386 K N -1.151 119.082 120.400 -0.279 0.000 2.352 386 K HA 0.155 4.428 4.320 -0.078 0.000 0.194 386 K C 1.608 177.884 176.600 -0.540 0.000 1.038 386 K CA 0.205 56.288 56.287 -0.341 0.000 1.023 386 K CB 0.734 33.127 32.500 -0.179 0.000 0.840 386 K HN 0.246 nan 8.250 nan 0.000 0.519 387 L N -0.921 119.983 121.223 -0.532 0.000 2.577 387 L HA 0.166 4.459 4.340 -0.078 0.000 0.225 387 L C -0.103 176.652 176.870 -0.191 0.000 1.053 387 L CA -0.095 54.569 54.840 -0.293 0.000 0.866 387 L CB 0.018 42.009 42.059 -0.113 0.000 1.132 387 L HN 0.206 nan 8.230 nan 0.000 0.486 388 H N -0.339 118.736 119.070 0.007 0.000 2.862 388 H HA -0.137 4.372 4.556 -0.079 0.000 0.290 388 H C 1.087 176.445 175.328 0.051 0.000 1.211 388 H CA 0.640 56.699 56.048 0.017 0.000 1.140 388 H CB -1.941 27.834 29.762 0.021 0.000 1.341 388 H HN 0.303 nan 8.280 nan 0.000 0.392 389 L N -0.690 120.614 121.223 0.135 0.000 2.446 389 L HA -0.001 4.291 4.340 -0.078 0.000 0.219 389 L C 2.497 179.531 176.870 0.274 0.000 1.116 389 L CA 0.200 55.157 54.840 0.196 0.000 0.844 389 L CB -0.162 42.028 42.059 0.219 0.000 0.970 389 L HN 0.141 nan 8.230 nan 0.000 0.457 390 M N 0.248 119.931 119.600 0.139 0.000 2.108 390 M HA -0.213 4.220 4.480 -0.078 0.000 0.261 390 M C 2.198 178.598 176.300 0.166 0.000 1.066 390 M CA 1.756 57.087 55.300 0.051 0.000 1.107 390 M CB -0.895 31.612 32.600 -0.156 0.000 1.356 390 M HN 0.394 nan 8.290 nan 0.000 0.406 391 E N -0.196 120.084 120.200 0.133 0.000 2.265 391 E HA -0.168 4.135 4.350 -0.078 0.000 0.196 391 E C 1.519 178.212 176.600 0.155 0.000 0.996 391 E CA 1.785 58.257 56.400 0.119 0.000 0.832 391 E CB -0.737 29.009 29.700 0.078 0.000 0.756 391 E HN 0.615 nan 8.360 nan 0.000 0.491 392 T N -1.469 113.203 114.554 0.197 0.000 3.055 392 T HA 0.001 4.304 4.350 -0.078 0.000 0.265 392 T C 0.518 175.269 174.700 0.085 0.000 1.111 392 T CA -0.222 61.942 62.100 0.105 0.000 1.118 392 T CB -0.524 68.362 68.868 0.031 0.000 0.909 392 T HN 0.061 nan 8.240 nan 0.000 0.501 393 F N 3.611 123.597 119.950 0.060 0.000 2.484 393 F HA 0.324 4.805 4.527 -0.077 0.000 0.360 393 F C -1.654 174.178 175.800 0.052 0.000 1.101 393 F CA -2.532 55.509 58.000 0.067 0.000 1.251 393 F CB 0.395 39.460 39.000 0.107 0.000 1.132 393 F HN -0.003 nan 8.300 nan 0.000 0.570 394 P HA 0.077 nan 4.420 nan 0.000 0.271 394 P C -0.614 176.770 177.300 0.140 0.000 1.233 394 P CA 0.290 63.457 63.100 0.113 0.000 0.795 394 P CB 0.804 32.553 31.700 0.081 0.000 0.936 395 I N -0.634 119.991 120.570 0.092 0.000 2.619 395 I HA 0.373 4.496 4.170 -0.078 0.000 0.292 395 I C -0.002 176.144 176.117 0.049 0.000 1.100 395 I CA -1.183 60.164 61.300 0.079 0.000 1.043 395 I CB 2.017 40.057 38.000 0.066 0.000 1.239 395 I HN 0.230 nan 8.210 nan 0.000 0.420 396 A N 4.125 126.968 122.820 0.038 0.000 2.522 396 A HA 0.461 4.734 4.320 -0.078 0.000 0.256 396 A C 1.283 178.869 177.584 0.003 0.000 1.086 396 A CA 0.697 52.740 52.037 0.009 0.000 0.763 396 A CB -0.603 18.387 19.000 -0.016 0.000 1.024 396 A HN 1.393 nan 8.150 nan 0.000 0.502 397 G N 1.246 110.046 108.800 0.001 0.000 2.166 397 G HA2 -0.252 3.661 3.960 -0.078 0.000 0.260 397 G HA3 -0.252 3.661 3.960 -0.078 0.000 0.260 397 G C 0.648 175.551 174.900 0.005 0.000 0.986 397 G CA 0.802 45.901 45.100 -0.001 0.000 0.683 397 G HN 1.261 nan 8.290 nan 0.000 0.527 398 V N -0.239 119.683 119.914 0.013 0.000 2.948 398 V HA 0.345 4.418 4.120 -0.078 0.000 0.234 398 V C 0.924 177.031 176.094 0.020 0.000 1.205 398 V CA 1.742 64.052 62.300 0.016 0.000 1.234 398 V CB 0.539 32.375 31.823 0.021 0.000 1.020 398 V HN 0.716 nan 8.190 nan 0.000 0.491 399 D N -1.752 118.664 120.400 0.028 0.000 2.921 399 D HA 0.439 5.032 4.640 -0.078 0.000 0.329 399 D C 0.669 176.987 176.300 0.031 0.000 1.293 399 D CA 0.230 54.247 54.000 0.028 0.000 0.964 399 D CB 0.613 41.432 40.800 0.030 0.000 1.435 399 D HN 0.468 nan 8.370 nan 0.000 0.548 400 G N -0.604 108.213 108.800 0.028 0.000 2.531 400 G HA2 -0.280 3.633 3.960 -0.078 0.000 0.477 400 G HA3 -0.280 3.633 3.960 -0.078 0.000 0.477 400 G C 1.110 176.024 174.900 0.023 0.000 1.342 400 G CA 2.199 47.314 45.100 0.025 0.000 0.911 400 G HN 1.476 nan 8.290 nan 0.000 0.532 401 T N -1.498 113.068 114.554 0.021 0.000 3.077 401 T HA 0.025 4.328 4.350 -0.078 0.000 0.269 401 T C 1.896 176.613 174.700 0.028 0.000 1.146 401 T CA 1.978 64.091 62.100 0.021 0.000 1.091 401 T CB -0.406 68.474 68.868 0.019 0.000 0.892 401 T HN 1.451 nan 8.240 nan 0.000 0.533 402 I N -0.940 119.649 120.570 0.033 0.000 3.856 402 I HA 0.404 4.526 4.170 -0.078 0.000 0.330 402 I C 1.730 177.858 176.117 0.018 0.000 1.546 402 I CA -0.420 60.896 61.300 0.027 0.000 1.132 402 I CB -0.072 37.948 38.000 0.033 0.000 1.157 402 I HN 0.090 nan 8.210 nan 0.000 0.440 403 S N 1.382 117.092 115.700 0.018 0.000 2.380 403 S HA -0.151 4.272 4.470 -0.078 0.000 0.229 403 S C 1.728 176.331 174.600 0.004 0.000 1.043 403 S CA 1.603 59.810 58.200 0.012 0.000 1.038 403 S CB -0.938 62.269 63.200 0.012 0.000 0.872 403 S HN 0.639 nan 8.310 nan 0.000 0.456 404 G N 0.239 109.041 108.800 0.003 0.000 3.192 404 G HA2 0.272 4.184 3.960 -0.078 0.000 0.239 404 G HA3 0.272 4.184 3.960 -0.078 0.000 0.239 404 G C 0.316 175.213 174.900 -0.005 0.000 1.084 404 G CA -0.747 44.351 45.100 -0.002 0.000 0.784 404 G HN 0.406 nan 8.290 nan 0.000 0.540 405 R N 1.684 122.182 120.500 -0.003 0.000 2.763 405 R HA 0.101 4.394 4.340 -0.078 0.000 0.348 405 R C 1.756 178.047 176.300 -0.015 0.000 0.826 405 R CA 0.472 56.568 56.100 -0.006 0.000 1.109 405 R CB -0.318 29.980 30.300 -0.004 0.000 0.889 405 R HN 0.072 nan 8.270 nan 0.000 0.402 406 G N 3.719 112.510 108.800 -0.016 0.000 2.649 406 G HA2 -0.357 3.555 3.960 -0.078 0.000 0.220 406 G HA3 -0.357 3.555 3.960 -0.078 0.000 0.220 406 G C 1.164 176.055 174.900 -0.014 0.000 1.189 406 G CA 0.928 46.018 45.100 -0.016 0.000 0.777 406 G HN 0.727 nan 8.290 nan 0.000 0.602 407 G N -0.342 108.453 108.800 -0.008 0.000 2.848 407 G HA2 0.222 4.135 3.960 -0.078 0.000 0.208 407 G HA3 0.222 4.135 3.960 -0.078 0.000 0.208 407 G C 1.397 176.287 174.900 -0.016 0.000 1.152 407 G CA 0.155 45.256 45.100 0.000 0.000 0.789 407 G HN 0.445 nan 8.290 nan 0.000 0.531 408 L N 0.666 121.865 121.223 -0.040 0.000 2.693 408 L HA 0.217 4.510 4.340 -0.078 0.000 0.235 408 L C 1.480 178.318 176.870 -0.054 0.000 1.127 408 L CA -0.064 54.734 54.840 -0.069 0.000 0.914 408 L CB 0.244 42.243 42.059 -0.100 0.000 1.193 408 L HN 0.230 nan 8.230 nan 0.000 0.502 409 I N -3.980 116.567 120.570 -0.038 0.000 3.861 409 I HA 0.234 4.357 4.170 -0.078 0.000 0.329 409 I C 0.651 176.746 176.117 -0.037 0.000 1.321 409 I CA -0.521 60.760 61.300 -0.033 0.000 1.126 409 I CB -0.895 37.091 38.000 -0.022 0.000 1.018 409 I HN -0.142 nan 8.210 nan 0.000 0.407 410 S N 1.868 117.541 115.700 -0.046 0.000 2.690 410 S HA 0.645 5.068 4.470 -0.078 0.000 0.291 410 S C -2.526 172.026 174.600 -0.080 0.000 1.138 410 S CA -0.970 57.197 58.200 -0.054 0.000 1.013 410 S CB 1.082 64.253 63.200 -0.049 0.000 1.053 410 S HN 0.075 nan 8.310 nan 0.000 0.539 411 P HA 0.215 nan 4.420 nan 0.000 0.271 411 P C -2.184 175.010 177.300 -0.177 0.000 1.218 411 P CA -1.004 62.019 63.100 -0.127 0.000 0.780 411 P CB -0.102 31.543 31.700 -0.091 0.000 0.901 412 P HA 0.204 nan 4.420 nan 0.000 0.249 412 P C 0.194 177.279 177.300 -0.358 0.000 1.583 412 P CA 0.289 63.119 63.100 -0.451 0.000 0.988 412 P CB 0.024 31.085 31.700 -1.064 0.000 1.530 413 L N -2.163 118.934 121.223 -0.211 0.000 2.500 413 L HA 0.193 4.486 4.340 -0.078 0.000 0.219 413 L C 1.108 177.930 176.870 -0.080 0.000 1.057 413 L CA -0.075 54.687 54.840 -0.129 0.000 0.854 413 L CB -0.430 41.565 42.059 -0.106 0.000 1.078 413 L HN -0.221 nan 8.230 nan 0.000 0.480 414 V N 2.515 122.384 119.914 -0.074 0.000 2.644 414 V HA -0.113 3.960 4.120 -0.078 0.000 0.305 414 V C 1.035 177.111 176.094 -0.031 0.000 1.053 414 V CA 0.977 63.250 62.300 -0.045 0.000 1.186 414 V CB 0.240 32.038 31.823 -0.042 0.000 0.895 414 V HN 0.599 nan 8.190 nan 0.000 0.490 415 K N 2.690 123.083 120.400 -0.011 0.000 3.547 415 K HA -0.219 4.053 4.320 -0.078 0.000 0.309 415 K C 0.964 177.572 176.600 0.014 0.000 1.324 415 K CA 1.297 57.585 56.287 0.003 0.000 0.988 415 K CB -1.070 31.429 32.500 -0.002 0.000 1.261 415 K HN 0.861 nan 8.250 nan 0.000 0.444 416 N N 0.133 118.841 118.700 0.014 0.000 2.742 416 N HA 0.035 4.728 4.740 -0.078 0.000 0.233 416 N C -0.337 175.215 175.510 0.071 0.000 1.033 416 N CA 0.630 53.704 53.050 0.039 0.000 0.993 416 N CB 0.740 39.244 38.487 0.028 0.000 1.544 416 N HN -0.061 nan 8.380 nan 0.000 0.459 417 V N 4.030 123.979 119.914 0.058 0.000 2.485 417 V HA 0.155 4.228 4.120 -0.078 0.000 0.287 417 V C 0.530 176.694 176.094 0.117 0.000 1.022 417 V CA -0.066 62.293 62.300 0.098 0.000 1.067 417 V CB -0.491 31.315 31.823 -0.028 0.000 0.967 417 V HN 0.281 nan 8.190 nan 0.000 0.479 418 I N 2.827 123.501 120.570 0.174 0.000 2.493 418 I HA 0.996 5.119 4.170 -0.078 0.000 0.298 418 I C -0.207 176.053 176.117 0.238 0.000 0.998 418 I CA -0.665 60.748 61.300 0.188 0.000 1.137 418 I CB 2.051 40.151 38.000 0.166 0.000 1.310 418 I HN 0.596 nan 8.210 nan 0.000 0.445 419 A N 4.230 127.245 122.820 0.325 0.000 2.532 419 A HA 0.546 4.819 4.320 -0.078 0.000 0.296 419 A C -1.174 176.596 177.584 0.310 0.000 1.058 419 A CA -0.809 51.431 52.037 0.338 0.000 0.729 419 A CB 1.469 20.636 19.000 0.280 0.000 1.285 419 A HN 0.754 nan 8.150 nan 0.000 0.396 420 K N 1.616 122.183 120.400 0.277 0.000 2.339 420 K HA 0.532 4.805 4.320 -0.078 0.000 0.286 420 K C 0.542 177.189 176.600 0.078 0.000 1.050 420 K CA 0.687 56.985 56.287 0.018 0.000 0.956 420 K CB 0.402 32.810 32.500 -0.153 0.000 0.990 420 K HN 0.851 nan 8.250 nan 0.000 0.475 421 T N 0.435 115.024 114.554 0.059 0.000 2.912 421 T HA 0.775 5.078 4.350 -0.078 0.000 0.280 421 T C 0.259 174.996 174.700 0.061 0.000 0.989 421 T CA -0.824 61.328 62.100 0.086 0.000 0.995 421 T CB 1.713 70.624 68.868 0.072 0.000 1.077 421 T HN 0.528 nan 8.240 nan 0.000 0.531 422 G N -0.168 108.678 108.800 0.077 0.000 2.731 422 G HA2 0.565 4.478 3.960 -0.078 0.000 0.298 422 G HA3 0.565 4.478 3.960 -0.078 0.000 0.298 422 G C -1.322 173.570 174.900 -0.013 0.000 1.424 422 G CA -0.765 44.351 45.100 0.026 0.000 1.029 422 G HN 0.777 nan 8.290 nan 0.000 0.518 423 S N 0.232 115.889 115.700 -0.072 0.000 2.547 423 S HA 0.791 5.214 4.470 -0.078 0.000 0.281 423 S C -0.504 173.981 174.600 -0.192 0.000 1.118 423 S CA -0.486 57.613 58.200 -0.168 0.000 0.947 423 S CB 1.483 64.607 63.200 -0.127 0.000 1.053 423 S HN 0.595 nan 8.310 nan 0.000 0.482 424 L N 1.006 122.062 121.223 -0.278 0.000 2.301 424 L HA 0.593 4.886 4.340 -0.078 0.000 0.249 424 L C -0.339 176.371 176.870 -0.268 0.000 1.069 424 L CA -1.179 53.530 54.840 -0.218 0.000 0.865 424 L CB 1.149 43.105 42.059 -0.170 0.000 1.467 424 L HN 0.442 nan 8.230 nan 0.000 0.419 425 K N 0.529 120.826 120.400 -0.170 0.000 2.382 425 K HA 0.314 4.587 4.320 -0.078 0.000 0.286 425 K C 0.675 177.196 176.600 -0.133 0.000 1.062 425 K CA 1.126 57.332 56.287 -0.135 0.000 1.000 425 K CB -0.107 32.352 32.500 -0.068 0.000 0.954 425 K HN 0.789 nan 8.250 nan 0.000 0.470 426 G N 2.188 110.896 108.800 -0.153 0.000 2.179 426 G HA2 -0.197 3.716 3.960 -0.078 0.000 0.220 426 G HA3 -0.197 3.716 3.960 -0.078 0.000 0.220 426 G C -0.478 174.383 174.900 -0.064 0.000 0.990 426 G CA -0.079 45.018 45.100 -0.006 0.000 0.646 426 G HN 0.507 nan 8.290 nan 0.000 0.517 427 V N 0.686 120.391 119.914 -0.350 0.000 2.443 427 V HA 0.686 4.759 4.120 -0.078 0.000 0.293 427 V C -0.994 174.748 176.094 -0.586 0.000 1.021 427 V CA -0.952 61.172 62.300 -0.293 0.000 0.848 427 V CB 1.306 32.995 31.823 -0.222 0.000 0.998 427 V HN 0.279 nan 8.190 nan 0.000 0.424 428 Y N 3.501 123.782 120.300 -0.033 0.000 2.333 428 Y HA 0.569 5.071 4.550 -0.080 0.000 0.324 428 Y C 0.147 176.100 175.900 0.087 0.000 1.033 428 Y CA -0.811 57.273 58.100 -0.027 0.000 1.224 428 Y CB 1.610 39.990 38.460 -0.132 0.000 1.120 428 Y HN 0.582 nan 8.280 nan 0.000 0.457 429 N N 3.509 122.356 118.700 0.245 0.000 2.335 429 N HA 0.711 5.404 4.740 -0.078 0.000 0.304 429 N C -1.350 174.332 175.510 0.287 0.000 1.135 429 N CA -0.731 52.513 53.050 0.324 0.000 0.817 429 N CB 2.389 41.105 38.487 0.380 0.000 1.294 429 N HN 0.527 nan 8.380 nan 0.000 0.497 430 L N 0.594 122.011 121.223 0.324 0.000 2.436 430 L HA 0.754 5.047 4.340 -0.078 0.000 0.268 430 L C -0.796 176.264 176.870 0.317 0.000 0.974 430 L CA -0.897 54.135 54.840 0.321 0.000 0.826 430 L CB 2.040 44.322 42.059 0.372 0.000 1.291 430 L HN 0.560 nan 8.230 nan 0.000 0.406 431 A N 2.086 125.004 122.820 0.163 0.000 2.343 431 A HA 0.991 5.264 4.320 -0.078 0.000 0.308 431 A C -0.048 177.344 177.584 -0.319 0.000 1.092 431 A CA 0.224 52.210 52.037 -0.085 0.000 0.751 431 A CB 1.692 20.667 19.000 -0.043 0.000 1.203 431 A HN 0.900 nan 8.150 nan 0.000 0.452 432 G N 0.432 108.537 108.800 -1.157 0.000 2.512 432 G HA2 0.503 4.416 3.960 -0.078 0.000 0.181 432 G HA3 0.503 4.416 3.960 -0.078 0.000 0.181 432 G C -1.434 172.288 174.900 -1.963 0.000 1.173 432 G CA -0.358 43.919 45.100 -1.371 0.000 0.988 432 G HN 0.827 nan 8.290 nan 0.000 0.485 433 F N 0.356 119.835 119.950 -0.785 0.000 2.662 433 F HA 0.864 5.343 4.527 -0.079 0.000 0.312 433 F C 0.393 176.257 175.800 0.107 0.000 1.113 433 F CA -0.631 57.175 58.000 -0.324 0.000 0.951 433 F CB 2.465 41.257 39.000 -0.348 0.000 1.344 433 F HN 0.817 nan 8.300 nan 0.000 0.462 434 M N -0.863 118.973 119.600 0.393 0.000 3.084 434 M HA 0.702 5.135 4.480 -0.078 0.000 0.273 434 M C -1.865 174.568 176.300 0.221 0.000 1.242 434 M CA -0.689 54.790 55.300 0.298 0.000 0.819 434 M CB 2.280 35.083 32.600 0.339 0.000 1.625 434 M HN 0.366 nan 8.290 nan 0.000 0.493 435 T N 2.242 116.916 114.554 0.201 0.000 2.807 435 T HA 0.487 4.790 4.350 -0.078 0.000 0.279 435 T C -0.398 174.443 174.700 0.236 0.000 0.993 435 T CA -0.681 61.519 62.100 0.167 0.000 0.970 435 T CB 1.041 69.985 68.868 0.128 0.000 0.950 435 T HN 0.771 nan 8.240 nan 0.000 0.441 436 N N 1.823 120.571 118.700 0.080 0.000 2.514 436 N HA 0.428 5.121 4.740 -0.078 0.000 0.299 436 N C 1.552 176.765 175.510 -0.494 0.000 1.292 436 N CA -0.383 52.555 53.050 -0.187 0.000 0.963 436 N CB -0.110 38.292 38.487 -0.142 0.000 1.124 436 N HN 0.466 nan 8.380 nan 0.000 0.580 437 A N -0.296 121.976 122.820 -0.913 0.000 1.978 437 A HA -0.136 4.137 4.320 -0.078 0.000 0.220 437 A C 1.715 179.172 177.584 -0.212 0.000 1.170 437 A CA 1.123 52.804 52.037 -0.594 0.000 0.636 437 A CB -0.626 18.079 19.000 -0.491 0.000 0.810 437 A HN 0.700 nan 8.150 nan 0.000 0.448 438 R N -0.904 119.499 120.500 -0.162 0.000 2.391 438 R HA 0.287 4.580 4.340 -0.078 0.000 0.249 438 R C 1.133 177.410 176.300 -0.039 0.000 0.957 438 R CA 0.386 56.440 56.100 -0.077 0.000 1.093 438 R CB -0.338 29.924 30.300 -0.063 0.000 1.156 438 R HN 0.560 nan 8.270 nan 0.000 0.526 439 G N 1.513 110.298 108.800 -0.024 0.000 2.212 439 G HA2 -0.344 3.569 3.960 -0.078 0.000 0.267 439 G HA3 -0.344 3.569 3.960 -0.078 0.000 0.267 439 G C -0.170 174.733 174.900 0.006 0.000 1.002 439 G CA 0.308 45.412 45.100 0.007 0.000 0.729 439 G HN 0.470 nan 8.290 nan 0.000 0.517 440 E N -0.092 120.107 120.200 -0.001 0.000 2.343 440 E HA 0.377 4.680 4.350 -0.078 0.000 0.269 440 E C 0.437 177.060 176.600 0.038 0.000 1.047 440 E CA -0.436 55.971 56.400 0.012 0.000 0.874 440 E CB 0.902 30.605 29.700 0.005 0.000 1.033 440 E HN 0.205 nan 8.360 nan 0.000 0.409 441 K N 1.708 122.133 120.400 0.042 0.000 2.143 441 K HA 0.345 4.618 4.320 -0.078 0.000 0.272 441 K C -1.268 175.396 176.600 0.107 0.000 1.001 441 K CA -0.444 55.885 56.287 0.070 0.000 0.915 441 K CB 1.044 33.563 32.500 0.032 0.000 1.047 441 K HN 0.206 nan 8.250 nan 0.000 0.458 442 V N 3.006 123.020 119.914 0.165 0.000 2.482 442 V HA 0.357 4.430 4.120 -0.078 0.000 0.295 442 V C -0.433 175.790 176.094 0.215 0.000 1.026 442 V CA -1.014 61.394 62.300 0.181 0.000 0.856 442 V CB 1.384 33.332 31.823 0.208 0.000 1.001 442 V HN 0.927 nan 8.190 nan 0.000 0.424 443 A N 5.417 128.304 122.820 0.111 0.000 2.316 443 A HA 1.002 5.275 4.320 -0.078 0.000 0.284 443 A C -0.679 176.866 177.584 -0.066 0.000 1.115 443 A CA -0.214 51.730 52.037 -0.156 0.000 0.812 443 A CB 0.658 19.525 19.000 -0.221 0.000 1.064 443 A HN 1.107 nan 8.150 nan 0.000 0.489 444 F N -0.851 118.978 119.950 -0.203 0.000 2.692 444 F HA 0.820 5.299 4.527 -0.080 0.000 0.320 444 F C -1.053 174.652 175.800 -0.158 0.000 1.123 444 F CA -1.469 56.464 58.000 -0.113 0.000 0.961 444 F CB 1.438 40.452 39.000 0.023 0.000 1.383 444 F HN 0.339 nan 8.300 nan 0.000 0.483 445 V N 1.460 121.496 119.914 0.203 0.000 2.671 445 V HA 0.304 4.377 4.120 -0.078 0.000 0.292 445 V C -1.416 174.685 176.094 0.012 0.000 1.115 445 V CA -0.559 61.717 62.300 -0.040 0.000 0.918 445 V CB 1.502 33.131 31.823 -0.323 0.000 1.036 445 V HN 0.956 nan 8.190 nan 0.000 0.445 446 Q N 4.947 124.834 119.800 0.144 0.000 2.381 446 Q HA 0.583 4.876 4.340 -0.078 0.000 0.263 446 Q C -1.991 174.158 176.000 0.248 0.000 1.030 446 Q CA -0.535 55.382 55.803 0.190 0.000 0.772 446 Q CB 1.224 30.170 28.738 0.347 0.000 1.232 446 Q HN 0.493 nan 8.270 nan 0.000 0.476 447 F N 4.199 124.268 119.950 0.198 0.000 2.415 447 F HA 0.519 4.999 4.527 -0.079 0.000 0.348 447 F C 0.052 175.940 175.800 0.147 0.000 1.119 447 F CA -1.272 56.821 58.000 0.154 0.000 1.069 447 F CB 1.043 40.121 39.000 0.130 0.000 1.124 447 F HN 0.454 nan 8.300 nan 0.000 0.472 448 I N 4.406 125.172 120.570 0.326 0.000 2.436 448 I HA 0.360 4.482 4.170 -0.078 0.000 0.289 448 I C -0.642 175.579 176.117 0.173 0.000 1.010 448 I CA -0.629 60.806 61.300 0.225 0.000 1.098 448 I CB 1.671 39.791 38.000 0.200 0.000 1.266 448 I HN 0.461 nan 8.210 nan 0.000 0.434 449 N N 2.885 121.670 118.700 0.141 0.000 2.380 449 N HA 0.499 5.192 4.740 -0.078 0.000 0.290 449 N C 0.457 176.028 175.510 0.102 0.000 1.236 449 N CA -0.113 52.988 53.050 0.085 0.000 0.780 449 N CB 1.802 40.310 38.487 0.034 0.000 1.438 449 N HN 0.809 nan 8.380 nan 0.000 0.491 450 G N -0.051 108.791 108.800 0.071 0.000 2.283 450 G HA2 -0.316 3.597 3.960 -0.078 0.000 0.280 450 G HA3 -0.316 3.597 3.960 -0.078 0.000 0.280 450 G C -0.422 174.536 174.900 0.097 0.000 1.029 450 G CA 0.455 45.592 45.100 0.061 0.000 0.840 450 G HN 0.615 nan 8.290 nan 0.000 0.505 451 Y N 0.991 121.316 120.300 0.041 0.000 2.537 451 Y HA 0.466 4.970 4.550 -0.077 0.000 0.339 451 Y C 0.495 176.441 175.900 0.076 0.000 1.066 451 Y CA 0.528 58.678 58.100 0.083 0.000 1.357 451 Y CB 0.859 39.447 38.460 0.214 0.000 1.175 451 Y HN 0.345 nan 8.280 nan 0.000 0.525 452 S N 3.678 119.315 115.700 -0.105 0.000 2.592 452 S HA 0.336 4.759 4.470 -0.078 0.000 0.275 452 S C -0.062 174.491 174.600 -0.078 0.000 1.169 452 S CA -0.040 58.167 58.200 0.012 0.000 0.958 452 S CB 0.789 63.998 63.200 0.014 0.000 1.095 452 S HN 0.813 nan 8.310 nan 0.000 0.471 453 T N 0.899 115.453 114.554 -0.000 0.000 3.041 453 T HA 0.553 4.856 4.350 -0.078 0.000 0.276 453 T C 0.753 175.460 174.700 0.010 0.000 0.948 453 T CA 0.264 62.350 62.100 -0.023 0.000 0.885 453 T CB 0.538 69.408 68.868 0.004 0.000 1.175 453 T HN 1.028 nan 8.240 nan 0.000 0.529 454 G N 0.135 108.954 108.800 0.032 0.000 2.645 454 G HA2 0.556 4.469 3.960 -0.078 0.000 0.292 454 G HA3 0.556 4.469 3.960 -0.078 0.000 0.292 454 G C -1.848 173.068 174.900 0.027 0.000 1.415 454 G CA -0.675 44.442 45.100 0.029 0.000 0.785 454 G HN -0.002 nan 8.290 nan 0.000 0.483 455 D N -0.883 119.530 120.400 0.022 0.000 2.346 455 D HA 0.164 4.756 4.640 -0.078 0.000 0.249 455 D C 2.001 178.311 176.300 0.016 0.000 1.308 455 D CA -0.422 53.589 54.000 0.017 0.000 0.987 455 D CB 0.605 41.417 40.800 0.019 0.000 1.114 455 D HN 0.143 nan 8.370 nan 0.000 0.529 456 L N 0.180 121.409 121.223 0.009 0.000 2.191 456 L HA -0.164 4.128 4.340 -0.078 0.000 0.212 456 L C 2.353 179.228 176.870 0.009 0.000 1.103 456 L CA 1.574 56.416 54.840 0.005 0.000 0.769 456 L CB -0.608 41.449 42.059 -0.003 0.000 0.908 456 L HN 0.511 nan 8.230 nan 0.000 0.438 457 E N 0.291 120.500 120.200 0.016 0.000 2.472 457 E HA -0.028 4.275 4.350 -0.078 0.000 0.200 457 E C 0.804 177.412 176.600 0.012 0.000 1.046 457 E CA 0.801 57.212 56.400 0.018 0.000 0.871 457 E CB -0.198 29.518 29.700 0.027 0.000 0.806 457 E HN 0.597 nan 8.360 nan 0.000 0.533 458 S N -1.079 114.630 115.700 0.015 0.000 2.804 458 S HA 0.168 4.591 4.470 -0.078 0.000 0.296 458 S C -0.856 173.766 174.600 0.036 0.000 0.865 458 S CA -0.420 57.791 58.200 0.019 0.000 0.809 458 S CB -0.418 62.791 63.200 0.014 0.000 1.011 458 S HN 0.614 nan 8.310 nan 0.000 0.495 459 K N 2.596 123.024 120.400 0.048 0.000 2.402 459 K HA 0.421 4.694 4.320 -0.078 0.000 0.285 459 K C 0.298 176.952 176.600 0.089 0.000 1.054 459 K CA -0.087 56.253 56.287 0.088 0.000 1.001 459 K CB -0.075 32.491 32.500 0.110 0.000 0.946 459 K HN 0.560 nan 8.250 nan 0.000 0.473 460 T N 2.214 116.828 114.554 0.101 0.000 2.729 460 T HA 0.054 4.357 4.350 -0.078 0.000 0.298 460 T C 0.190 174.950 174.700 0.100 0.000 1.013 460 T CA -0.700 61.448 62.100 0.080 0.000 0.957 460 T CB 0.428 69.330 68.868 0.058 0.000 1.130 460 T HN 0.463 nan 8.240 nan 0.000 0.526 461 K N 0.702 121.144 120.400 0.070 0.000 2.591 461 K HA -0.043 4.230 4.320 -0.078 0.000 0.280 461 K C 1.003 177.647 176.600 0.072 0.000 0.964 461 K CA 0.691 57.010 56.287 0.054 0.000 1.014 461 K CB 0.147 32.668 32.500 0.036 0.000 0.877 461 K HN 0.420 nan 8.250 nan 0.000 0.502 462 R N 2.192 122.690 120.500 -0.004 0.000 2.362 462 R HA 0.151 4.444 4.340 -0.078 0.000 0.227 462 R C 1.422 177.701 176.300 -0.035 0.000 0.905 462 R CA 0.457 56.496 56.100 -0.102 0.000 1.067 462 R CB 0.264 30.443 30.300 -0.203 0.000 1.078 462 R HN 0.657 nan 8.270 nan 0.000 0.516 463 A N 2.407 125.236 122.820 0.014 0.000 1.940 463 A HA -0.083 4.190 4.320 -0.078 0.000 0.219 463 A C -0.554 177.059 177.584 0.048 0.000 1.176 463 A CA 1.159 53.209 52.037 0.021 0.000 0.631 463 A CB -0.941 18.071 19.000 0.019 0.000 0.814 463 A HN 0.136 nan 8.150 nan 0.000 0.446 464 P HA -0.073 nan 4.420 nan 0.000 0.219 464 P C 1.578 178.968 177.300 0.150 0.000 1.150 464 P CA 0.487 63.652 63.100 0.109 0.000 0.814 464 P CB -0.068 31.687 31.700 0.091 0.000 0.787 465 L N -0.151 121.137 121.223 0.108 0.000 1.989 465 L HA -0.141 4.152 4.340 -0.078 0.000 0.211 465 L C 2.188 179.124 176.870 0.111 0.000 1.071 465 L CA 1.933 56.795 54.840 0.038 0.000 0.749 465 L CB -1.254 40.612 42.059 -0.321 0.000 0.890 465 L HN -0.202 nan 8.230 nan 0.000 0.431 466 V N -0.392 119.542 119.914 0.035 0.000 2.407 466 V HA -0.328 3.744 4.120 -0.078 0.000 0.248 466 V C 2.571 178.698 176.094 0.055 0.000 1.055 466 V CA 2.062 64.382 62.300 0.033 0.000 1.049 466 V CB -0.673 31.151 31.823 0.001 0.000 0.662 466 V HN 0.666 nan 8.190 nan 0.000 0.455 467 Q N -0.962 118.882 119.800 0.074 0.000 2.123 467 Q HA -0.193 4.100 4.340 -0.078 0.000 0.199 467 Q C 2.162 178.206 176.000 0.073 0.000 0.966 467 Q CA 1.642 57.481 55.803 0.060 0.000 0.845 467 Q CB -0.155 28.619 28.738 0.060 0.000 0.907 467 Q HN 0.604 nan 8.270 nan 0.000 0.439 468 F N 1.785 121.728 119.950 -0.012 0.000 2.069 468 F HA -0.180 4.300 4.527 -0.079 0.000 0.298 468 F C 1.808 177.582 175.800 -0.043 0.000 1.113 468 F CA 2.009 59.993 58.000 -0.028 0.000 1.214 468 F CB -0.113 38.888 39.000 0.001 0.000 0.978 468 F HN 0.112 nan 8.300 nan 0.000 0.474 469 E N -0.213 119.957 120.200 -0.049 0.000 2.150 469 E HA -0.218 4.084 4.350 -0.078 0.000 0.193 469 E C 2.373 178.969 176.600 -0.007 0.000 0.985 469 E CA 0.821 57.208 56.400 -0.022 0.000 0.814 469 E CB -0.264 29.577 29.700 0.235 0.000 0.752 469 E HN 0.401 nan 8.360 nan 0.000 0.466 470 R N 1.081 121.562 120.500 -0.031 0.000 2.075 470 R HA -0.131 4.161 4.340 -0.078 0.000 0.230 470 R C 1.891 178.130 176.300 -0.102 0.000 1.140 470 R CA 1.599 57.682 56.100 -0.027 0.000 0.928 470 R CB -0.108 30.177 30.300 -0.025 0.000 0.834 470 R HN 0.108 nan 8.270 nan 0.000 0.429 471 N N 1.261 119.866 118.700 -0.159 0.000 2.149 471 N HA -0.190 4.503 4.740 -0.078 0.000 0.188 471 N C 1.746 177.064 175.510 -0.320 0.000 1.019 471 N CA 0.979 53.914 53.050 -0.192 0.000 0.857 471 N CB -0.478 37.908 38.487 -0.168 0.000 0.997 471 N HN 0.198 nan 8.380 nan 0.000 0.426 472 L N 0.432 121.314 121.223 -0.568 0.000 1.970 472 L HA -0.154 4.139 4.340 -0.078 0.000 0.212 472 L C 1.793 178.221 176.870 -0.737 0.000 1.071 472 L CA 1.688 56.033 54.840 -0.824 0.000 0.751 472 L CB -1.025 40.238 42.059 -1.327 0.000 0.889 472 L HN 0.071 nan 8.230 nan 0.000 0.432 473 Y N -0.226 119.885 120.300 -0.314 0.000 2.263 473 Y HA -0.139 4.364 4.550 -0.077 0.000 0.292 473 Y C 2.476 178.307 175.900 -0.115 0.000 1.130 473 Y CA 1.463 59.411 58.100 -0.254 0.000 1.179 473 Y CB -0.958 37.328 38.460 -0.290 0.000 0.998 473 Y HN 0.321 nan 8.280 nan 0.000 0.532 474 N N 0.248 118.939 118.700 -0.015 0.000 2.060 474 N HA -0.194 4.499 4.740 -0.078 0.000 0.195 474 N C 1.674 177.216 175.510 0.054 0.000 1.028 474 N CA 1.839 54.901 53.050 0.019 0.000 0.861 474 N CB -0.184 38.290 38.487 -0.022 0.000 1.029 474 N HN 0.369 nan 8.380 nan 0.000 0.428 475 E N 0.230 120.403 120.200 -0.045 0.000 2.110 475 E HA -0.157 4.146 4.350 -0.078 0.000 0.193 475 E C 2.076 178.682 176.600 0.010 0.000 0.988 475 E CA 0.723 57.108 56.400 -0.026 0.000 0.804 475 E CB -0.256 29.377 29.700 -0.112 0.000 0.745 475 E HN 0.454 nan 8.360 nan 0.000 0.458 476 L N 0.063 121.257 121.223 -0.049 0.000 2.046 476 L HA -0.201 4.091 4.340 -0.078 0.000 0.208 476 L C 2.617 179.552 176.870 0.109 0.000 1.077 476 L CA 1.160 55.995 54.840 -0.008 0.000 0.747 476 L CB -0.574 41.453 42.059 -0.052 0.000 0.896 476 L HN 0.126 nan 8.230 nan 0.000 0.432 477 Y N 1.030 121.347 120.300 0.029 0.000 2.151 477 Y HA -0.332 4.172 4.550 -0.078 0.000 0.284 477 Y C 2.658 178.591 175.900 0.056 0.000 1.166 477 Y CA 2.040 60.168 58.100 0.047 0.000 1.163 477 Y CB -0.038 38.440 38.460 0.031 0.000 0.974 477 Y HN 0.016 nan 8.280 nan 0.000 0.511 478 K N -1.692 118.743 120.400 0.058 0.000 2.308 478 K HA -0.033 4.240 4.320 -0.078 0.000 0.197 478 K C 0.599 177.203 176.600 0.007 0.000 1.049 478 K CA -0.115 56.178 56.287 0.011 0.000 0.991 478 K CB -0.232 32.330 32.500 0.102 0.000 0.836 478 K HN 0.178 nan 8.250 nan 0.000 0.500 479 Y N 0.000 120.261 120.300 -0.066 0.000 2.660 479 Y HA 0.000 4.503 4.550 -0.078 0.000 0.201 479 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 479 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758