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 2i4o_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMRLSRFF LPILKENPKE AEIVSHRLML RAGMLRQEAA GIYAWLPLGH DATA SEQUENCE RVLKKIEQIV REEQNRAGAI ELLMPTLQLA DLWRESGRYD AYGPEMLRIA DATA SEQUENCE DRHKRELLYG PTNEEMITEI FRAYIKSYKS LPLNLYHIQW KFRDEQRPRF DATA SEQUENCE GVMRGREFLM KDAYSFDVDE AGARKSYNKM FVAYLRTFAR MGLKAIPMRA DATA SEQUENCE ETGPIGGDLS HEFIVLAETG ESGVYIDRDV LNLPVPDENV DYDGDLTPII DATA SEQUENCE KQWTSVYAAT EDVHEPARYE SEVPEANRLN TRGIEVGQIF YFGTKYSDSM DATA SEQUENCE KANVTGPDGT DAPIHGGSYG VGVSRLLGAI IEACHDDNGI IWPEAVAPFR DATA SEQUENCE VTILNLKQGD AATDAACDQL YRELSAKGVD VLYDDTDQRA GAKFATADLI DATA SEQUENCE GIPWQIHVGP RGLAEGKVEL KRRSDGAREN LALADVVARL T 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -2 G C 0.000 174.998 174.900 0.164 0.000 0.946 -2 G CA 0.000 45.151 45.100 0.086 0.000 0.502 -1 S N 2.775 118.525 115.700 0.085 0.000 2.498 -1 S HA 0.337 4.814 4.470 0.013 0.000 0.314 -1 S C 0.659 175.332 174.600 0.121 0.000 1.141 -1 S CA -0.676 57.541 58.200 0.029 0.000 1.087 -1 S CB -0.460 62.708 63.200 -0.054 0.000 1.178 -1 S HN 0.704 nan 8.310 nan 0.000 0.533 0 H N 2.832 121.992 119.070 0.150 0.000 2.533 0 H HA 0.792 5.356 4.556 0.013 0.000 0.343 0 H C -0.607 174.925 175.328 0.340 0.000 1.160 0 H CA -1.228 54.960 56.048 0.233 0.000 1.218 0 H CB 1.294 31.036 29.762 -0.034 0.000 1.566 0 H HN 0.508 nan 8.280 nan 0.000 0.522 1 M N 1.613 121.503 119.600 0.485 0.000 2.470 1 M HA 0.373 4.861 4.480 0.013 0.000 0.285 1 M C -1.668 174.713 176.300 0.134 0.000 1.213 1 M CA -0.280 55.181 55.300 0.269 0.000 0.901 1 M CB 2.591 35.234 32.600 0.071 0.000 1.718 1 M HN 0.712 nan 8.290 nan 0.000 0.469 2 R N 2.818 123.336 120.500 0.030 0.000 2.294 2 R HA 0.415 4.763 4.340 0.013 0.000 0.319 2 R C 0.513 176.722 176.300 -0.151 0.000 0.984 2 R CA -0.797 55.170 56.100 -0.222 0.000 0.861 2 R CB 1.146 31.295 30.300 -0.251 0.000 1.104 2 R HN 0.763 nan 8.270 nan 0.000 0.451 3 L N 2.782 123.870 121.223 -0.225 0.000 2.261 3 L HA -0.190 4.158 4.340 0.013 0.000 0.216 3 L C 2.011 178.879 176.870 -0.003 0.000 1.114 3 L CA 1.928 56.720 54.840 -0.080 0.000 0.777 3 L CB -0.350 41.639 42.059 -0.116 0.000 0.910 3 L HN 0.766 nan 8.230 nan 0.000 0.440 4 S N -1.204 114.441 115.700 -0.092 0.000 2.474 4 S HA -0.108 4.370 4.470 0.013 0.000 0.235 4 S C 1.597 176.218 174.600 0.035 0.000 0.997 4 S CA 0.575 58.747 58.200 -0.046 0.000 0.949 4 S CB -0.321 62.816 63.200 -0.104 0.000 0.766 4 S HN 0.564 nan 8.310 nan 0.000 0.517 5 R N -0.357 120.192 120.500 0.083 0.000 2.700 5 R HA 0.462 4.810 4.340 0.013 0.000 0.399 5 R C -1.125 175.334 176.300 0.265 0.000 1.115 5 R CA -0.306 55.876 56.100 0.136 0.000 1.058 5 R CB 0.321 30.688 30.300 0.112 0.000 1.389 5 R HN 0.358 nan 8.270 nan 0.000 0.582 6 F N -0.178 119.824 119.950 0.087 0.000 2.679 6 F HA 0.513 5.047 4.527 0.013 0.000 0.341 6 F C -1.384 174.552 175.800 0.227 0.000 1.095 6 F CA -2.252 55.837 58.000 0.147 0.000 1.004 6 F CB 1.465 40.533 39.000 0.114 0.000 1.388 6 F HN -0.132 nan 8.300 nan 0.000 0.505 7 F N 4.579 124.137 119.950 -0.654 0.000 2.513 7 F HA 0.601 5.135 4.527 0.013 0.000 0.358 7 F C -1.935 173.597 175.800 -0.448 0.000 1.118 7 F CA -0.886 56.871 58.000 -0.404 0.000 1.037 7 F CB 1.033 39.835 39.000 -0.330 0.000 1.276 7 F HN 0.224 nan 8.300 nan 0.000 0.446 8 L N 9.392 130.370 121.223 -0.408 0.000 2.490 8 L HA 0.568 4.916 4.340 0.013 0.000 0.256 8 L C -2.570 174.134 176.870 -0.277 0.000 1.089 8 L CA -1.642 53.059 54.840 -0.231 0.000 0.916 8 L CB 0.999 43.167 42.059 0.182 0.000 1.188 8 L HN 0.281 nan 8.230 nan 0.000 0.476 9 P HA 0.224 nan 4.420 nan 0.000 0.256 9 P C -0.190 177.022 177.300 -0.146 0.000 1.689 9 P CA -0.294 62.617 63.100 -0.315 0.000 1.124 9 P CB 0.159 31.609 31.700 -0.417 0.000 1.766 10 I N 3.562 124.081 120.570 -0.085 0.000 2.692 10 I HA 0.120 4.298 4.170 0.013 0.000 0.284 10 I C 0.921 177.014 176.117 -0.039 0.000 1.159 10 I CA -0.298 60.980 61.300 -0.037 0.000 1.423 10 I CB 0.201 38.194 38.000 -0.013 0.000 1.380 10 I HN 0.209 nan 8.210 nan 0.000 0.580 11 L N 6.332 127.538 121.223 -0.029 0.000 2.333 11 L HA 0.267 4.614 4.340 0.013 0.000 0.280 11 L C 0.969 177.825 176.870 -0.023 0.000 1.004 11 L CA -0.923 53.900 54.840 -0.029 0.000 0.820 11 L CB 1.505 43.544 42.059 -0.033 0.000 1.247 11 L HN 0.508 nan 8.230 nan 0.000 0.416 12 K N 1.057 121.445 120.400 -0.021 0.000 2.009 12 K HA -0.073 4.255 4.320 0.013 0.000 0.210 12 K C 0.220 176.809 176.600 -0.018 0.000 1.049 12 K CA 1.288 57.565 56.287 -0.017 0.000 0.929 12 K CB -0.224 32.267 32.500 -0.015 0.000 0.714 12 K HN 0.353 nan 8.250 nan 0.000 0.440 13 E N 1.954 122.141 120.200 -0.022 0.000 2.156 13 E HA 0.171 4.528 4.350 0.013 0.000 0.279 13 E C -0.741 175.840 176.600 -0.033 0.000 0.965 13 E CA -0.819 55.566 56.400 -0.024 0.000 0.789 13 E CB 0.616 30.303 29.700 -0.022 0.000 1.098 13 E HN 0.107 nan 8.360 nan 0.000 0.397 14 N N 4.001 122.680 118.700 -0.035 0.000 2.047 14 N HA -0.049 4.699 4.740 0.013 0.000 0.292 14 N C -2.377 173.100 175.510 -0.056 0.000 1.356 14 N CA -0.112 52.910 53.050 -0.048 0.000 0.836 14 N CB -0.475 37.987 38.487 -0.041 0.000 1.113 14 N HN 0.140 nan 8.380 nan 0.000 0.495 15 P HA 0.063 nan 4.420 nan 0.000 0.271 15 P C 0.644 177.896 177.300 -0.081 0.000 1.218 15 P CA -0.302 62.748 63.100 -0.083 0.000 0.780 15 P CB 0.728 32.354 31.700 -0.123 0.000 0.901 16 K N 2.703 123.069 120.400 -0.056 0.000 2.228 16 K HA -0.092 4.236 4.320 0.013 0.000 0.202 16 K C 1.329 177.908 176.600 -0.035 0.000 1.051 16 K CA 1.225 57.490 56.287 -0.038 0.000 0.960 16 K CB -0.388 32.098 32.500 -0.023 0.000 0.743 16 K HN 0.559 nan 8.250 nan 0.000 0.458 17 E N 1.536 121.707 120.200 -0.048 0.000 2.285 17 E HA -0.013 4.345 4.350 0.013 0.000 0.194 17 E C 0.253 176.847 176.600 -0.009 0.000 0.997 17 E CA 0.294 56.686 56.400 -0.013 0.000 0.845 17 E CB -0.229 29.482 29.700 0.017 0.000 0.782 17 E HN 0.103 nan 8.360 nan 0.000 0.491 18 A N 1.579 124.315 122.820 -0.140 0.000 2.354 18 A HA 0.183 4.510 4.320 0.013 0.000 0.281 18 A C 0.588 178.181 177.584 0.015 0.000 1.174 18 A CA -0.391 51.544 52.037 -0.169 0.000 0.828 18 A CB 0.389 19.158 19.000 -0.384 0.000 1.099 18 A HN 0.166 nan 8.150 nan 0.000 0.516 19 E N 1.707 121.998 120.200 0.151 0.000 2.364 19 E HA 0.131 4.488 4.350 0.013 0.000 0.196 19 E C 0.438 177.112 176.600 0.124 0.000 0.990 19 E CA 0.402 56.891 56.400 0.147 0.000 0.886 19 E CB 0.191 30.032 29.700 0.235 0.000 0.866 19 E HN 0.871 nan 8.360 nan 0.000 0.493 20 I N -3.229 117.419 120.570 0.132 0.000 2.846 20 I HA 0.256 4.434 4.170 0.013 0.000 0.307 20 I C 1.340 177.441 176.117 -0.027 0.000 1.053 20 I CA -0.932 60.383 61.300 0.025 0.000 1.050 20 I CB 1.609 39.584 38.000 -0.042 0.000 1.239 20 I HN -0.325 nan 8.210 nan 0.000 0.439 21 V N 2.006 121.850 119.914 -0.116 0.000 2.282 21 V HA -0.276 3.852 4.120 0.013 0.000 0.249 21 V C 2.684 178.662 176.094 -0.194 0.000 1.057 21 V CA 2.685 64.854 62.300 -0.218 0.000 1.032 21 V CB -1.589 29.943 31.823 -0.484 0.000 0.645 21 V HN 1.031 nan 8.190 nan 0.000 0.447 22 S N -0.544 115.062 115.700 -0.157 0.000 2.382 22 S HA -0.302 4.175 4.470 0.013 0.000 0.228 22 S C 2.030 176.638 174.600 0.014 0.000 1.027 22 S CA 1.811 59.953 58.200 -0.097 0.000 0.991 22 S CB -0.938 62.222 63.200 -0.068 0.000 0.823 22 S HN 0.815 nan 8.310 nan 0.000 0.469 23 H N 1.440 120.471 119.070 -0.066 0.000 2.357 23 H HA 0.048 4.612 4.556 0.013 0.000 0.301 23 H C 2.634 177.933 175.328 -0.049 0.000 1.082 23 H CA 1.122 57.140 56.048 -0.050 0.000 1.342 23 H CB -0.069 29.693 29.762 0.000 0.000 1.389 23 H HN 0.399 nan 8.280 nan 0.000 0.511 24 R N 0.506 120.951 120.500 -0.093 0.000 2.083 24 R HA -0.123 4.224 4.340 0.013 0.000 0.237 24 R C 2.436 178.677 176.300 -0.098 0.000 1.137 24 R CA 1.603 57.611 56.100 -0.152 0.000 0.951 24 R CB -0.130 30.101 30.300 -0.115 0.000 0.851 24 R HN 0.350 nan 8.270 nan 0.000 0.434 25 L N -0.080 121.096 121.223 -0.078 0.000 2.156 25 L HA -0.099 4.248 4.340 0.013 0.000 0.208 25 L C 2.591 179.459 176.870 -0.003 0.000 1.095 25 L CA 0.911 55.717 54.840 -0.056 0.000 0.770 25 L CB -0.246 41.753 42.059 -0.099 0.000 0.914 25 L HN 0.308 nan 8.230 nan 0.000 0.439 26 M N -0.478 119.134 119.600 0.021 0.000 2.117 26 M HA -0.223 4.265 4.480 0.013 0.000 0.262 26 M C 2.299 178.621 176.300 0.037 0.000 1.065 26 M CA 1.817 57.157 55.300 0.067 0.000 1.114 26 M CB -0.378 32.260 32.600 0.063 0.000 1.361 26 M HN 0.246 nan 8.290 nan 0.000 0.408 27 L N -0.566 120.657 121.223 -0.001 0.000 2.005 27 L HA -0.205 4.142 4.340 0.013 0.000 0.207 27 L C 2.722 179.579 176.870 -0.021 0.000 1.072 27 L CA 1.390 56.216 54.840 -0.023 0.000 0.744 27 L CB -0.610 41.398 42.059 -0.086 0.000 0.895 27 L HN 0.251 nan 8.230 nan 0.000 0.433 28 R N -0.064 120.419 120.500 -0.028 0.000 2.091 28 R HA -0.124 4.224 4.340 0.013 0.000 0.238 28 R C 2.008 178.311 176.300 0.005 0.000 1.136 28 R CA 1.404 57.492 56.100 -0.020 0.000 0.959 28 R CB -0.429 29.856 30.300 -0.025 0.000 0.856 28 R HN 0.336 nan 8.270 nan 0.000 0.437 29 A N 0.218 123.059 122.820 0.035 0.000 2.259 29 A HA 0.194 4.521 4.320 0.013 0.000 0.208 29 A C 1.106 178.744 177.584 0.091 0.000 1.201 29 A CA 0.663 52.749 52.037 0.081 0.000 0.824 29 A CB -0.199 18.880 19.000 0.131 0.000 0.838 29 A HN 0.466 nan 8.150 nan 0.000 0.485 30 G N -1.095 107.727 108.800 0.036 0.000 2.246 30 G HA2 -0.299 3.668 3.960 0.013 0.000 0.273 30 G HA3 -0.299 3.668 3.960 0.013 0.000 0.273 30 G C 0.514 175.447 174.900 0.055 0.000 1.055 30 G CA 0.751 45.848 45.100 -0.005 0.000 0.851 30 G HN 0.437 nan 8.290 nan 0.000 0.500 31 M N -1.876 117.781 119.600 0.095 0.000 2.571 31 M HA 0.463 4.950 4.480 0.013 0.000 0.259 31 M C 0.623 176.978 176.300 0.091 0.000 1.205 31 M CA 0.509 55.901 55.300 0.154 0.000 1.138 31 M CB 0.625 33.355 32.600 0.216 0.000 1.329 31 M HN 0.250 nan 8.290 nan 0.000 0.503 32 L N -0.194 121.036 121.223 0.012 0.000 2.434 32 L HA 0.567 4.915 4.340 0.013 0.000 0.260 32 L C -1.077 175.795 176.870 0.002 0.000 0.983 32 L CA -0.346 54.441 54.840 -0.087 0.000 0.820 32 L CB 2.169 44.104 42.059 -0.206 0.000 1.361 32 L HN 0.037 nan 8.230 nan 0.000 0.410 33 R N 3.055 123.582 120.500 0.045 0.000 2.510 33 R HA 0.371 4.718 4.340 0.013 0.000 0.287 33 R C -1.430 174.965 176.300 0.159 0.000 1.084 33 R CA -0.580 55.581 56.100 0.103 0.000 0.934 33 R CB 1.588 31.930 30.300 0.070 0.000 1.201 33 R HN 0.794 nan 8.270 nan 0.000 0.431 34 Q N 2.685 122.580 119.800 0.159 0.000 2.332 34 Q HA 0.031 4.379 4.340 0.013 0.000 0.263 34 Q C -0.211 175.707 176.000 -0.136 0.000 0.979 34 Q CA 0.382 56.119 55.803 -0.110 0.000 0.885 34 Q CB 1.045 29.740 28.738 -0.071 0.000 1.218 34 Q HN 0.631 nan 8.270 nan 0.000 0.405 35 E N 1.700 121.763 120.200 -0.229 0.000 2.453 35 E HA 0.283 4.641 4.350 0.013 0.000 0.211 35 E C -0.658 175.861 176.600 -0.134 0.000 0.897 35 E CA 0.490 56.811 56.400 -0.132 0.000 1.063 35 E CB 1.415 31.056 29.700 -0.098 0.000 1.080 35 E HN 0.624 nan 8.360 nan 0.000 0.512 36 A N 0.499 123.198 122.820 -0.203 0.000 2.557 36 A HA 0.725 5.053 4.320 0.013 0.000 0.292 36 A C -1.220 176.226 177.584 -0.229 0.000 1.139 36 A CA -0.173 51.771 52.037 -0.155 0.000 0.665 36 A CB 0.697 19.642 19.000 -0.091 0.000 1.285 36 A HN 0.017 nan 8.150 nan 0.000 0.433 37 A N -0.456 122.277 122.820 -0.146 0.000 2.491 37 A HA 0.504 4.832 4.320 0.013 0.000 0.261 37 A C 1.508 178.990 177.584 -0.169 0.000 1.101 37 A CA 1.039 52.988 52.037 -0.146 0.000 0.772 37 A CB -1.090 17.865 19.000 -0.076 0.000 1.043 37 A HN 2.812 nan 8.150 nan 0.000 0.501 38 G N 1.505 110.169 108.800 -0.226 0.000 2.162 38 G HA2 -0.224 3.744 3.960 0.013 0.000 0.260 38 G HA3 -0.224 3.744 3.960 0.013 0.000 0.260 38 G C -0.027 174.785 174.900 -0.146 0.000 0.976 38 G CA 0.595 45.630 45.100 -0.109 0.000 0.655 38 G HN 0.954 nan 8.290 nan 0.000 0.533 39 I N -0.330 119.983 120.570 -0.428 0.000 2.478 39 I HA 0.583 4.761 4.170 0.013 0.000 0.287 39 I C -0.777 175.020 176.117 -0.533 0.000 1.042 39 I CA -1.159 59.978 61.300 -0.271 0.000 1.067 39 I CB 1.646 39.579 38.000 -0.112 0.000 1.233 39 I HN -0.006 nan 8.210 nan 0.000 0.431 40 Y N 3.736 123.990 120.300 -0.077 0.000 2.477 40 Y HA 0.691 5.248 4.550 0.013 0.000 0.347 40 Y C 0.265 176.043 175.900 -0.204 0.000 0.981 40 Y CA -0.923 57.056 58.100 -0.202 0.000 1.033 40 Y CB 2.155 40.361 38.460 -0.423 0.000 1.245 40 Y HN 0.587 nan 8.280 nan 0.000 0.455 41 A N 1.964 124.776 122.820 -0.012 0.000 2.363 41 A HA 0.443 4.771 4.320 0.013 0.000 0.270 41 A C -1.534 176.016 177.584 -0.056 0.000 1.121 41 A CA -0.448 51.603 52.037 0.023 0.000 0.800 41 A CB 0.080 19.106 19.000 0.043 0.000 1.052 41 A HN 0.744 nan 8.150 nan 0.000 0.493 42 W N 3.469 124.832 121.300 0.104 0.000 2.342 42 W HA 0.495 5.163 4.660 0.013 0.000 0.310 42 W C -0.066 176.528 176.519 0.126 0.000 1.128 42 W CA -0.323 57.114 57.345 0.153 0.000 1.322 42 W CB 0.384 29.982 29.460 0.231 0.000 1.251 42 W HN 0.452 nan 8.180 nan 0.000 0.439 43 L N 5.606 126.991 121.223 0.270 0.000 2.466 43 L HA 0.170 4.517 4.340 0.013 0.000 0.257 43 L C -0.971 176.057 176.870 0.263 0.000 1.189 43 L CA -1.724 53.260 54.840 0.240 0.000 0.813 43 L CB 0.266 42.426 42.059 0.169 0.000 1.118 43 L HN 0.145 nan 8.230 nan 0.000 0.471 44 P HA -0.211 nan 4.420 nan 0.000 0.216 44 P C 1.606 179.124 177.300 0.362 0.000 1.154 44 P CA 1.206 64.424 63.100 0.196 0.000 0.865 44 P CB 0.205 31.800 31.700 -0.175 0.000 0.789 45 L N -1.055 120.399 121.223 0.385 0.000 2.109 45 L HA 0.063 4.411 4.340 0.013 0.000 0.207 45 L C 2.326 179.367 176.870 0.285 0.000 1.086 45 L CA 1.887 56.982 54.840 0.424 0.000 0.760 45 L CB -1.346 40.999 42.059 0.476 0.000 0.910 45 L HN -0.057 nan 8.230 nan 0.000 0.437 46 G N -1.965 107.026 108.800 0.319 0.000 2.418 46 G HA2 -0.321 3.647 3.960 0.013 0.000 0.217 46 G HA3 -0.321 3.647 3.960 0.013 0.000 0.217 46 G C 1.638 176.804 174.900 0.443 0.000 1.158 46 G CA 0.915 46.249 45.100 0.390 0.000 0.771 46 G HN 0.560 nan 8.290 nan 0.000 0.545 47 H N 0.672 119.937 119.070 0.324 0.000 2.353 47 H HA 0.018 4.582 4.556 0.013 0.000 0.300 47 H C 2.869 178.229 175.328 0.053 0.000 1.090 47 H CA 1.164 57.331 56.048 0.198 0.000 1.327 47 H CB 0.182 30.063 29.762 0.198 0.000 1.383 47 H HN 0.266 nan 8.280 nan 0.000 0.508 48 R N -0.125 120.368 120.500 -0.011 0.000 2.096 48 R HA -0.103 4.245 4.340 0.013 0.000 0.235 48 R C 2.557 178.710 176.300 -0.246 0.000 1.127 48 R CA 1.310 57.309 56.100 -0.168 0.000 0.968 48 R CB -0.064 30.146 30.300 -0.150 0.000 0.861 48 R HN 0.147 nan 8.270 nan 0.000 0.440 49 V N 1.224 120.999 119.914 -0.232 0.000 2.295 49 V HA -0.233 3.895 4.120 0.013 0.000 0.246 49 V C 2.190 178.136 176.094 -0.247 0.000 1.049 49 V CA 1.547 63.642 62.300 -0.342 0.000 1.024 49 V CB -0.539 30.985 31.823 -0.497 0.000 0.648 49 V HN 0.236 nan 8.190 nan 0.000 0.447 50 L N 0.082 121.192 121.223 -0.188 0.000 2.043 50 L HA -0.179 4.169 4.340 0.013 0.000 0.212 50 L C 2.437 179.130 176.870 -0.296 0.000 1.075 50 L CA 1.999 56.685 54.840 -0.256 0.000 0.752 50 L CB -0.674 41.153 42.059 -0.388 0.000 0.891 50 L HN 0.146 nan 8.230 nan 0.000 0.432 51 K N -0.351 119.837 120.400 -0.352 0.000 2.148 51 K HA -0.104 4.224 4.320 0.013 0.000 0.204 51 K C 2.061 178.529 176.600 -0.220 0.000 1.050 51 K CA 0.938 57.042 56.287 -0.305 0.000 0.942 51 K CB -0.166 32.121 32.500 -0.356 0.000 0.724 51 K HN 0.379 nan 8.250 nan 0.000 0.446 52 K N 0.862 121.131 120.400 -0.217 0.000 2.025 52 K HA -0.031 4.296 4.320 0.013 0.000 0.207 52 K C 2.323 178.832 176.600 -0.153 0.000 1.049 52 K CA 0.887 57.069 56.287 -0.176 0.000 0.933 52 K CB -0.433 31.953 32.500 -0.191 0.000 0.714 52 K HN 0.147 nan 8.250 nan 0.000 0.438 53 I N 1.345 121.820 120.570 -0.158 0.000 2.151 53 I HA -0.297 3.880 4.170 0.013 0.000 0.243 53 I C 2.626 178.652 176.117 -0.152 0.000 1.080 53 I CA 1.392 62.612 61.300 -0.133 0.000 1.339 53 I CB -0.325 37.609 38.000 -0.109 0.000 1.039 53 I HN 0.298 nan 8.210 nan 0.000 0.409 54 E N 0.421 120.519 120.200 -0.169 0.000 2.049 54 E HA -0.342 4.015 4.350 0.013 0.000 0.198 54 E C 2.168 178.692 176.600 -0.127 0.000 1.007 54 E CA 1.815 58.119 56.400 -0.160 0.000 0.809 54 E CB -0.022 29.572 29.700 -0.176 0.000 0.749 54 E HN 0.328 nan 8.360 nan 0.000 0.450 55 Q N 0.727 120.455 119.800 -0.120 0.000 2.084 55 Q HA -0.143 4.204 4.340 0.013 0.000 0.202 55 Q C 1.968 177.907 176.000 -0.101 0.000 0.978 55 Q CA 1.482 57.229 55.803 -0.094 0.000 0.844 55 Q CB -0.263 28.422 28.738 -0.088 0.000 0.898 55 Q HN 0.364 nan 8.270 nan 0.000 0.426 56 I N -0.773 119.725 120.570 -0.119 0.000 2.163 56 I HA -0.314 3.864 4.170 0.013 0.000 0.243 56 I C 2.107 178.115 176.117 -0.183 0.000 1.085 56 I CA 1.092 62.312 61.300 -0.134 0.000 1.347 56 I CB -0.419 37.501 38.000 -0.133 0.000 1.044 56 I HN 0.077 nan 8.210 nan 0.000 0.408 57 V N 0.819 120.607 119.914 -0.211 0.000 2.255 57 V HA -0.343 3.784 4.120 0.013 0.000 0.247 57 V C 2.652 178.597 176.094 -0.247 0.000 1.051 57 V CA 2.363 64.496 62.300 -0.279 0.000 1.018 57 V CB -0.799 30.863 31.823 -0.267 0.000 0.641 57 V HN 0.446 nan 8.190 nan 0.000 0.445 58 R N 0.215 120.631 120.500 -0.140 0.000 2.094 58 R HA -0.260 4.088 4.340 0.013 0.000 0.239 58 R C 2.270 178.514 176.300 -0.093 0.000 1.137 58 R CA 2.478 58.546 56.100 -0.054 0.000 0.943 58 R CB -0.428 29.896 30.300 0.041 0.000 0.850 58 R HN 0.632 nan 8.270 nan 0.000 0.433 59 E N -0.412 119.733 120.200 -0.091 0.000 2.130 59 E HA -0.203 4.154 4.350 0.013 0.000 0.196 59 E C 1.985 178.515 176.600 -0.116 0.000 0.998 59 E CA 1.294 57.645 56.400 -0.082 0.000 0.806 59 E CB 0.038 29.696 29.700 -0.070 0.000 0.738 59 E HN 0.416 nan 8.360 nan 0.000 0.459 60 E N 0.340 120.438 120.200 -0.169 0.000 2.112 60 E HA -0.102 4.256 4.350 0.013 0.000 0.190 60 E C 2.118 178.563 176.600 -0.258 0.000 0.979 60 E CA 0.522 56.808 56.400 -0.189 0.000 0.814 60 E CB -0.074 29.494 29.700 -0.220 0.000 0.762 60 E HN 0.236 nan 8.360 nan 0.000 0.460 61 Q N 0.961 120.555 119.800 -0.343 0.000 2.061 61 Q HA -0.131 4.217 4.340 0.013 0.000 0.204 61 Q C 1.846 177.646 176.000 -0.334 0.000 0.984 61 Q CA 1.092 56.615 55.803 -0.467 0.000 0.846 61 Q CB -0.501 27.663 28.738 -0.956 0.000 0.902 61 Q HN 0.248 nan 8.270 nan 0.000 0.421 62 N N 0.614 119.195 118.700 -0.198 0.000 2.084 62 N HA -0.154 4.594 4.740 0.013 0.000 0.190 62 N C 1.706 177.127 175.510 -0.149 0.000 1.030 62 N CA 0.938 53.936 53.050 -0.087 0.000 0.849 62 N CB -0.442 38.039 38.487 -0.010 0.000 1.012 62 N HN 0.232 nan 8.380 nan 0.000 0.423 63 R N 0.683 121.081 120.500 -0.170 0.000 2.105 63 R HA -0.035 4.313 4.340 0.013 0.000 0.239 63 R C 1.499 177.499 176.300 -0.499 0.000 1.135 63 R CA 1.427 57.426 56.100 -0.169 0.000 0.967 63 R CB -0.152 30.120 30.300 -0.047 0.000 0.861 63 R HN 0.218 nan 8.270 nan 0.000 0.442 64 A N -0.846 121.501 122.820 -0.789 0.000 2.238 64 A HA 0.193 4.520 4.320 0.013 0.000 0.208 64 A C 1.269 178.480 177.584 -0.621 0.000 1.177 64 A CA 0.861 52.103 52.037 -1.326 0.000 0.804 64 A CB 0.069 18.504 19.000 -0.942 0.000 0.823 64 A HN 0.567 nan 8.150 nan 0.000 0.482 65 G N -2.302 106.291 108.800 -0.346 0.000 2.159 65 G HA2 0.144 4.112 3.960 0.013 0.000 0.227 65 G HA3 0.144 4.112 3.960 0.013 0.000 0.227 65 G C 0.379 175.242 174.900 -0.063 0.000 0.986 65 G CA 0.192 45.200 45.100 -0.154 0.000 0.651 65 G HN 1.473 nan 8.290 nan 0.000 0.523 66 A N -0.399 122.379 122.820 -0.070 0.000 2.304 66 A HA 0.820 5.148 4.320 0.013 0.000 0.271 66 A C 0.131 177.861 177.584 0.242 0.000 1.091 66 A CA 0.000 52.086 52.037 0.080 0.000 0.812 66 A CB 0.527 19.528 19.000 0.002 0.000 1.056 66 A HN 0.871 nan 8.150 nan 0.000 0.489 67 I N 0.712 121.471 120.570 0.316 0.000 2.447 67 I HA 0.260 4.437 4.170 0.013 0.000 0.287 67 I C 0.088 176.201 176.117 -0.006 0.000 1.023 67 I CA -0.117 61.282 61.300 0.166 0.000 1.083 67 I CB 1.839 39.898 38.000 0.098 0.000 1.245 67 I HN 0.755 nan 8.210 nan 0.000 0.434 68 E N 6.392 126.457 120.200 -0.225 0.000 2.289 68 E HA 0.488 4.845 4.350 0.013 0.000 0.278 68 E C -1.173 175.250 176.600 -0.295 0.000 1.032 68 E CA -0.516 55.486 56.400 -0.663 0.000 0.854 68 E CB 0.985 30.311 29.700 -0.623 0.000 1.046 68 E HN 0.447 nan 8.360 nan 0.000 0.409 69 L N 2.085 123.158 121.223 -0.251 0.000 2.161 69 L HA 0.705 5.053 4.340 0.013 0.000 0.248 69 L C -1.348 175.501 176.870 -0.035 0.000 1.088 69 L CA -1.219 53.557 54.840 -0.108 0.000 0.987 69 L CB 0.171 42.189 42.059 -0.069 0.000 1.563 69 L HN 0.412 nan 8.230 nan 0.000 0.472 70 L N 0.440 121.677 121.223 0.022 0.000 2.482 70 L HA 0.646 4.994 4.340 0.013 0.000 0.269 70 L C -1.134 175.821 176.870 0.141 0.000 0.967 70 L CA -0.132 54.806 54.840 0.164 0.000 0.851 70 L CB 1.630 43.756 42.059 0.111 0.000 1.242 70 L HN 0.634 nan 8.230 nan 0.000 0.404 71 M N 6.434 126.163 119.600 0.215 0.000 2.288 71 M HA 0.487 4.974 4.480 0.013 0.000 0.334 71 M C -2.134 174.278 176.300 0.187 0.000 1.150 71 M CA -1.605 53.755 55.300 0.100 0.000 1.118 71 M CB 1.177 33.740 32.600 -0.062 0.000 1.501 71 M HN 0.392 nan 8.290 nan 0.000 0.462 72 P HA 0.089 nan 4.420 nan 0.000 0.274 72 P C 0.241 177.561 177.300 0.034 0.000 1.237 72 P CA -0.175 62.955 63.100 0.050 0.000 0.793 72 P CB 0.384 32.091 31.700 0.012 0.000 0.977 73 T N -1.020 113.493 114.554 -0.069 0.000 2.904 73 T HA 0.028 4.385 4.350 0.013 0.000 0.267 73 T C 0.986 175.497 174.700 -0.315 0.000 1.059 73 T CA 0.685 62.643 62.100 -0.238 0.000 1.137 73 T CB -0.451 68.077 68.868 -0.567 0.000 0.879 73 T HN 0.230 nan 8.240 nan 0.000 0.467 74 L N 1.820 122.903 121.223 -0.233 0.000 2.307 74 L HA 0.526 4.873 4.340 0.013 0.000 0.282 74 L C -0.158 176.687 176.870 -0.041 0.000 1.051 74 L CA -0.754 53.993 54.840 -0.155 0.000 0.804 74 L CB 1.339 43.311 42.059 -0.145 0.000 1.197 74 L HN 0.262 nan 8.230 nan 0.000 0.431 75 Q N 2.845 122.642 119.800 -0.004 0.000 2.413 75 Q HA 0.567 4.914 4.340 0.013 0.000 0.276 75 Q C -1.120 174.904 176.000 0.040 0.000 1.099 75 Q CA -0.982 54.866 55.803 0.074 0.000 0.814 75 Q CB 3.153 32.039 28.738 0.246 0.000 1.379 75 Q HN 0.492 nan 8.270 nan 0.000 0.436 76 L N 1.386 122.647 121.223 0.063 0.000 2.367 76 L HA 0.157 4.505 4.340 0.013 0.000 0.275 76 L C 1.247 178.126 176.870 0.015 0.000 1.129 76 L CA -0.090 54.759 54.840 0.015 0.000 0.839 76 L CB 0.645 42.708 42.059 0.007 0.000 1.133 76 L HN 0.936 nan 8.230 nan 0.000 0.453 77 A N 2.156 124.889 122.820 -0.146 0.000 1.948 77 A HA -0.219 4.109 4.320 0.013 0.000 0.220 77 A C 1.752 179.122 177.584 -0.357 0.000 1.177 77 A CA 1.683 53.446 52.037 -0.456 0.000 0.636 77 A CB -0.369 18.141 19.000 -0.818 0.000 0.815 77 A HN 0.885 nan 8.150 nan 0.000 0.449 78 D N -0.472 119.817 120.400 -0.185 0.000 2.149 78 D HA -0.179 4.468 4.640 0.013 0.000 0.194 78 D C 1.782 178.069 176.300 -0.021 0.000 1.001 78 D CA 1.495 55.437 54.000 -0.097 0.000 0.849 78 D CB -0.379 40.387 40.800 -0.056 0.000 0.939 78 D HN 0.382 nan 8.370 nan 0.000 0.449 79 L N -0.470 120.779 121.223 0.043 0.000 2.017 79 L HA -0.126 4.222 4.340 0.013 0.000 0.208 79 L C 1.844 178.751 176.870 0.061 0.000 1.073 79 L CA 1.579 56.455 54.840 0.061 0.000 0.745 79 L CB -0.758 41.364 42.059 0.106 0.000 0.894 79 L HN 0.081 nan 8.230 nan 0.000 0.432 80 W N -0.171 121.100 121.300 -0.048 0.000 2.584 80 W HA 0.044 4.713 4.660 0.015 0.000 0.264 80 W C 2.597 179.158 176.519 0.069 0.000 1.264 80 W CA 0.491 57.858 57.345 0.037 0.000 1.306 80 W CB -0.305 29.224 29.460 0.115 0.000 1.110 80 W HN 0.040 nan 8.180 nan 0.000 0.606 81 R N 0.363 120.969 120.500 0.177 0.000 2.115 81 R HA -0.122 4.225 4.340 0.013 0.000 0.230 81 R C 1.757 178.108 176.300 0.086 0.000 1.111 81 R CA 1.272 57.447 56.100 0.127 0.000 0.976 81 R CB -0.412 29.903 30.300 0.025 0.000 0.870 81 R HN 0.330 nan 8.270 nan 0.000 0.445 82 E N 0.470 120.698 120.200 0.047 0.000 2.085 82 E HA -0.179 4.179 4.350 0.013 0.000 0.194 82 E C 1.969 178.582 176.600 0.020 0.000 0.994 82 E CA 1.893 58.305 56.400 0.020 0.000 0.801 82 E CB 0.012 29.709 29.700 -0.005 0.000 0.743 82 E HN 0.340 nan 8.360 nan 0.000 0.453 83 S N -1.452 114.263 115.700 0.025 0.000 2.501 83 S HA 0.129 4.606 4.470 0.013 0.000 0.220 83 S C 1.658 176.277 174.600 0.031 0.000 0.997 83 S CA 0.627 58.833 58.200 0.009 0.000 0.919 83 S CB 0.735 63.944 63.200 0.014 0.000 0.778 83 S HN 0.395 nan 8.310 nan 0.000 0.523 84 G N 1.711 110.569 108.800 0.097 0.000 2.195 84 G HA2 -0.271 3.697 3.960 0.013 0.000 0.246 84 G HA3 -0.271 3.697 3.960 0.013 0.000 0.246 84 G C 0.981 176.000 174.900 0.197 0.000 0.984 84 G CA 0.266 45.439 45.100 0.123 0.000 0.633 84 G HN 0.472 nan 8.290 nan 0.000 0.525 85 R N -0.912 119.745 120.500 0.262 0.000 2.276 85 R HA 0.114 4.462 4.340 0.013 0.000 0.203 85 R C 1.959 178.588 176.300 0.549 0.000 1.017 85 R CA 0.838 57.176 56.100 0.397 0.000 1.010 85 R CB -0.223 30.333 30.300 0.427 0.000 0.900 85 R HN 0.534 nan 8.270 nan 0.000 0.469 86 Y N 1.866 122.394 120.300 0.379 0.000 2.165 86 Y HA -0.244 4.314 4.550 0.013 0.000 0.286 86 Y C 1.507 177.510 175.900 0.172 0.000 1.155 86 Y CA 1.658 59.919 58.100 0.268 0.000 1.164 86 Y CB 0.072 38.655 38.460 0.206 0.000 0.978 86 Y HN -0.005 nan 8.280 nan 0.000 0.513 87 D N -1.105 119.368 120.400 0.121 0.000 2.355 87 D HA 0.127 4.774 4.640 0.013 0.000 0.206 87 D C 2.062 178.397 176.300 0.057 0.000 1.010 87 D CA 0.820 54.816 54.000 -0.007 0.000 0.875 87 D CB 0.085 40.906 40.800 0.034 0.000 0.966 87 D HN 0.417 nan 8.370 nan 0.000 0.512 88 A N 0.547 123.447 122.820 0.132 0.000 1.897 88 A HA -0.179 4.149 4.320 0.013 0.000 0.215 88 A C 2.016 179.693 177.584 0.154 0.000 1.181 88 A CA 0.766 52.879 52.037 0.127 0.000 0.620 88 A CB -0.930 18.151 19.000 0.134 0.000 0.821 88 A HN 0.193 nan 8.150 nan 0.000 0.443 89 Y N 0.354 120.726 120.300 0.119 0.000 2.181 89 Y HA 0.054 4.611 4.550 0.013 0.000 0.284 89 Y C 1.488 177.424 175.900 0.060 0.000 1.179 89 Y CA 1.445 59.623 58.100 0.129 0.000 1.179 89 Y CB -0.371 38.206 38.460 0.196 0.000 0.973 89 Y HN 0.702 nan 8.280 nan 0.000 0.519 90 G N -1.473 107.400 108.800 0.122 0.000 2.660 90 G HA2 -0.206 3.762 3.960 0.013 0.000 0.247 90 G HA3 -0.206 3.762 3.960 0.013 0.000 0.247 90 G C -1.906 173.034 174.900 0.066 0.000 1.328 90 G CA -0.393 44.728 45.100 0.035 0.000 0.884 90 G HN 0.118 nan 8.290 nan 0.000 0.531 91 P HA 0.084 nan 4.420 nan 0.000 0.237 91 P C 1.096 178.449 177.300 0.089 0.000 1.178 91 P CA 1.240 64.365 63.100 0.042 0.000 0.766 91 P CB 0.090 31.802 31.700 0.020 0.000 0.876 92 E N -0.379 119.896 120.200 0.124 0.000 2.204 92 E HA -0.076 4.282 4.350 0.013 0.000 0.195 92 E C 1.149 177.914 176.600 0.275 0.000 0.990 92 E CA 0.205 56.726 56.400 0.202 0.000 0.821 92 E CB -0.278 29.553 29.700 0.218 0.000 0.750 92 E HN 0.277 nan 8.360 nan 0.000 0.477 93 M N 2.148 121.906 119.600 0.263 0.000 2.303 93 M HA 0.008 4.495 4.480 0.013 0.000 0.350 93 M C -0.698 175.631 176.300 0.049 0.000 1.518 93 M CA -0.111 55.245 55.300 0.094 0.000 1.070 93 M CB 0.397 32.967 32.600 -0.050 0.000 1.910 93 M HN -0.038 nan 8.290 nan 0.000 0.458 94 L N 7.497 128.751 121.223 0.052 0.000 2.295 94 L HA 0.360 4.707 4.340 0.013 0.000 0.288 94 L C -0.518 176.312 176.870 -0.067 0.000 1.079 94 L CA 0.362 55.180 54.840 -0.037 0.000 0.830 94 L CB 0.286 42.205 42.059 -0.232 0.000 1.200 94 L HN 0.661 nan 8.230 nan 0.000 0.438 95 R N 5.519 125.987 120.500 -0.054 0.000 2.404 95 R HA 0.661 5.009 4.340 0.013 0.000 0.291 95 R C -0.945 175.338 176.300 -0.029 0.000 1.025 95 R CA -0.470 55.614 56.100 -0.026 0.000 0.991 95 R CB 1.189 31.487 30.300 -0.003 0.000 1.053 95 R HN 0.585 nan 8.270 nan 0.000 0.479 96 I N 1.066 121.627 120.570 -0.016 0.000 2.647 96 I HA 0.445 4.622 4.170 0.013 0.000 0.295 96 I C -0.592 175.520 176.117 -0.009 0.000 1.078 96 I CA -0.794 60.492 61.300 -0.024 0.000 1.048 96 I CB 2.331 40.310 38.000 -0.035 0.000 1.239 96 I HN 0.599 nan 8.210 nan 0.000 0.421 97 A N 3.735 126.547 122.820 -0.013 0.000 2.303 97 A HA 0.665 4.993 4.320 0.013 0.000 0.320 97 A C -0.737 176.833 177.584 -0.023 0.000 1.192 97 A CA -0.617 51.414 52.037 -0.009 0.000 0.821 97 A CB 0.650 19.648 19.000 -0.003 0.000 1.188 97 A HN 0.774 nan 8.150 nan 0.000 0.492 98 D N 1.328 121.716 120.400 -0.021 0.000 2.440 98 D HA 0.112 4.759 4.640 0.013 0.000 0.269 98 D C 1.317 177.570 176.300 -0.078 0.000 1.249 98 D CA -0.316 53.659 54.000 -0.042 0.000 1.055 98 D CB 0.338 41.126 40.800 -0.020 0.000 1.104 98 D HN 0.543 nan 8.370 nan 0.000 0.561 99 R N -1.140 119.262 120.500 -0.164 0.000 2.189 99 R HA -0.104 4.243 4.340 0.013 0.000 0.223 99 R C 0.670 176.780 176.300 -0.318 0.000 1.092 99 R CA 0.977 56.917 56.100 -0.268 0.000 0.989 99 R CB -0.549 29.529 30.300 -0.369 0.000 0.876 99 R HN 0.458 nan 8.270 nan 0.000 0.457 100 H N 1.095 120.158 119.070 -0.012 0.000 2.537 100 H HA 0.275 4.839 4.556 0.013 0.000 0.295 100 H C 0.032 175.354 175.328 -0.010 0.000 1.054 100 H CA -0.026 56.016 56.048 -0.011 0.000 1.156 100 H CB 0.439 30.194 29.762 -0.012 0.000 1.468 100 H HN 0.238 nan 8.280 nan 0.000 0.551 101 K N 0.284 120.711 120.400 0.045 0.000 3.472 101 K HA -0.177 4.150 4.320 0.013 0.000 0.315 101 K C 0.266 176.885 176.600 0.032 0.000 1.320 101 K CA 0.494 56.798 56.287 0.029 0.000 0.962 101 K CB -0.560 31.959 32.500 0.031 0.000 1.251 101 K HN 0.315 nan 8.250 nan 0.000 0.443 102 R N 1.413 121.940 120.500 0.045 0.000 2.582 102 R HA 0.132 4.479 4.340 0.013 0.000 0.271 102 R C -0.112 176.193 176.300 0.008 0.000 1.078 102 R CA 0.104 56.221 56.100 0.028 0.000 1.127 102 R CB 0.445 30.769 30.300 0.041 0.000 1.038 102 R HN 0.169 nan 8.270 nan 0.000 0.500 103 E N 2.904 123.098 120.200 -0.009 0.000 2.081 103 E HA 0.256 4.614 4.350 0.013 0.000 0.276 103 E C -0.536 176.043 176.600 -0.035 0.000 0.950 103 E CA -0.220 56.172 56.400 -0.014 0.000 0.776 103 E CB 1.049 30.733 29.700 -0.027 0.000 1.094 103 E HN 0.244 nan 8.360 nan 0.000 0.402 104 L N 2.786 123.997 121.223 -0.019 0.000 2.260 104 L HA 0.677 5.025 4.340 0.013 0.000 0.265 104 L C -0.673 176.177 176.870 -0.034 0.000 1.015 104 L CA -1.326 53.494 54.840 -0.034 0.000 0.826 104 L CB 0.798 42.837 42.059 -0.034 0.000 1.373 104 L HN 0.420 nan 8.230 nan 0.000 0.450 105 L N -2.089 119.093 121.223 -0.068 0.000 2.518 105 L HA 0.486 4.834 4.340 0.013 0.000 0.257 105 L C -1.289 175.552 176.870 -0.049 0.000 0.980 105 L CA -0.657 54.132 54.840 -0.085 0.000 0.837 105 L CB 1.480 43.418 42.059 -0.201 0.000 1.410 105 L HN 0.365 nan 8.230 nan 0.000 0.410 106 Y N 1.259 121.482 120.300 -0.128 0.000 2.486 106 Y HA 0.562 5.120 4.550 0.013 0.000 0.348 106 Y C 1.123 176.996 175.900 -0.046 0.000 1.000 106 Y CA -0.307 57.754 58.100 -0.066 0.000 1.253 106 Y CB 1.121 39.519 38.460 -0.104 0.000 1.140 106 Y HN 0.951 nan 8.280 nan 0.000 0.526 107 G N 7.199 116.123 108.800 0.207 0.000 2.340 107 G HA2 0.129 4.097 3.960 0.013 0.000 0.245 107 G HA3 0.129 4.097 3.960 0.013 0.000 0.245 107 G C -2.157 172.877 174.900 0.224 0.000 1.294 107 G CA -1.063 44.136 45.100 0.165 0.000 0.896 107 G HN 0.626 nan 8.290 nan 0.000 0.522 108 P HA 0.158 nan 4.420 nan 0.000 0.257 108 P C 0.400 177.868 177.300 0.280 0.000 1.241 108 P CA 0.422 63.627 63.100 0.175 0.000 0.816 108 P CB 0.988 32.721 31.700 0.055 0.000 1.150 109 T N -0.969 113.778 114.554 0.320 0.000 2.800 109 T HA 0.262 4.620 4.350 0.013 0.000 0.327 109 T C -1.445 173.450 174.700 0.324 0.000 1.838 109 T CA -0.500 61.814 62.100 0.358 0.000 1.024 109 T CB -0.257 68.837 68.868 0.377 0.000 1.755 109 T HN -0.278 nan 8.240 nan 0.000 0.507 110 N N 1.305 120.142 118.700 0.228 0.000 2.433 110 N HA 0.282 5.029 4.740 0.013 0.000 0.270 110 N C 0.608 175.776 175.510 -0.571 0.000 1.354 110 N CA -0.273 52.732 53.050 -0.075 0.000 0.889 110 N CB 0.906 39.387 38.487 -0.009 0.000 1.285 110 N HN 0.526 nan 8.380 nan 0.000 0.503 111 E N 0.586 120.417 120.200 -0.615 0.000 2.072 111 E HA -0.133 4.224 4.350 0.013 0.000 0.191 111 E C 1.186 177.251 176.600 -0.891 0.000 0.985 111 E CA 1.163 56.992 56.400 -0.952 0.000 0.801 111 E CB 0.137 29.006 29.700 -1.385 0.000 0.750 111 E HN 0.361 nan 8.360 nan 0.000 0.452 112 E N 0.254 119.956 120.200 -0.830 0.000 2.047 112 E HA -0.160 4.198 4.350 0.013 0.000 0.191 112 E C 1.958 178.332 176.600 -0.376 0.000 0.987 112 E CA 1.155 57.206 56.400 -0.582 0.000 0.799 112 E CB -0.177 29.065 29.700 -0.764 0.000 0.752 112 E HN 0.209 nan 8.360 nan 0.000 0.449 113 M N -0.004 119.388 119.600 -0.346 0.000 2.108 113 M HA -0.163 4.324 4.480 0.013 0.000 0.261 113 M C 1.921 178.114 176.300 -0.179 0.000 1.066 113 M CA 1.334 56.519 55.300 -0.193 0.000 1.107 113 M CB 0.029 32.562 32.600 -0.111 0.000 1.356 113 M HN 0.174 nan 8.290 nan 0.000 0.406 114 I N -0.221 120.184 120.570 -0.275 0.000 2.500 114 I HA -0.149 4.029 4.170 0.013 0.000 0.252 114 I C 1.871 178.030 176.117 0.070 0.000 1.142 114 I CA 1.488 62.702 61.300 -0.144 0.000 1.451 114 I CB -0.434 37.351 38.000 -0.359 0.000 1.093 114 I HN 0.302 nan 8.210 nan 0.000 0.430 115 T N 0.177 114.736 114.554 0.007 0.000 2.867 115 T HA -0.141 4.216 4.350 0.013 0.000 0.268 115 T C 1.838 176.574 174.700 0.061 0.000 1.057 115 T CA 1.197 63.364 62.100 0.111 0.000 1.136 115 T CB -0.198 68.706 68.868 0.060 0.000 0.874 115 T HN 0.360 nan 8.240 nan 0.000 0.466 116 E N 0.953 121.138 120.200 -0.025 0.000 2.106 116 E HA -0.065 4.293 4.350 0.013 0.000 0.192 116 E C 2.116 178.675 176.600 -0.068 0.000 0.984 116 E CA 0.784 57.153 56.400 -0.052 0.000 0.806 116 E CB -0.171 29.485 29.700 -0.073 0.000 0.750 116 E HN 0.504 nan 8.360 nan 0.000 0.458 117 I N 0.161 120.720 120.570 -0.018 0.000 2.133 117 I HA -0.242 3.936 4.170 0.013 0.000 0.238 117 I C 2.390 178.529 176.117 0.037 0.000 1.074 117 I CA 0.952 62.270 61.300 0.030 0.000 1.342 117 I CB -0.462 37.600 38.000 0.104 0.000 1.053 117 I HN 0.065 nan 8.210 nan 0.000 0.404 118 F N 2.611 122.479 119.950 -0.137 0.000 2.032 118 F HA -0.381 4.156 4.527 0.016 0.000 0.297 118 F C 2.905 178.581 175.800 -0.207 0.000 1.125 118 F CA 2.487 60.326 58.000 -0.268 0.000 1.202 118 F CB -0.404 38.161 39.000 -0.725 0.000 0.958 118 F HN -0.003 nan 8.300 nan 0.000 0.491 119 R N 0.796 121.305 120.500 0.016 0.000 2.211 119 R HA -0.123 4.224 4.340 0.013 0.000 0.240 119 R C 1.923 178.069 176.300 -0.256 0.000 1.144 119 R CA 1.340 57.390 56.100 -0.084 0.000 0.992 119 R CB -1.089 29.220 30.300 0.014 0.000 0.869 119 R HN 0.348 nan 8.270 nan 0.000 0.462 120 A N -0.238 122.326 122.820 -0.428 0.000 2.066 120 A HA -0.007 4.320 4.320 0.013 0.000 0.218 120 A C 0.790 177.949 177.584 -0.708 0.000 1.157 120 A CA 0.640 52.264 52.037 -0.688 0.000 0.670 120 A CB -0.162 18.188 19.000 -1.084 0.000 0.804 120 A HN 0.535 nan 8.150 nan 0.000 0.453 121 Y N -1.700 118.461 120.300 -0.231 0.000 2.572 121 Y HA 0.385 4.941 4.550 0.010 0.000 0.274 121 Y C 0.432 176.131 175.900 -0.334 0.000 1.135 121 Y CA -1.172 56.782 58.100 -0.244 0.000 1.230 121 Y CB 0.524 38.855 38.460 -0.215 0.000 1.293 121 Y HN -0.032 nan 8.280 nan 0.000 0.501 122 I N 2.231 122.536 120.570 -0.443 0.000 2.321 122 I HA 0.252 4.430 4.170 0.013 0.000 0.291 122 I C 0.308 176.172 176.117 -0.421 0.000 0.998 122 I CA -0.204 60.742 61.300 -0.591 0.000 1.227 122 I CB 1.653 38.906 38.000 -1.246 0.000 1.368 122 I HN 0.141 nan 8.210 nan 0.000 0.466 123 K N 2.764 123.044 120.400 -0.200 0.000 2.464 123 K HA 0.175 4.503 4.320 0.013 0.000 0.206 123 K C 0.440 177.038 176.600 -0.003 0.000 1.186 123 K CA 0.200 56.437 56.287 -0.084 0.000 0.990 123 K CB 1.037 33.501 32.500 -0.060 0.000 1.003 123 K HN 0.539 nan 8.250 nan 0.000 0.562 124 S N -0.034 115.660 115.700 -0.010 0.000 2.568 124 S HA 0.271 4.748 4.470 0.013 0.000 0.293 124 S C 0.645 175.279 174.600 0.057 0.000 1.089 124 S CA -0.741 57.488 58.200 0.048 0.000 0.945 124 S CB 0.773 63.958 63.200 -0.025 0.000 1.077 124 S HN 0.271 nan 8.310 nan 0.000 0.485 125 Y N 2.566 122.906 120.300 0.067 0.000 2.574 125 Y HA 0.312 4.862 4.550 0.001 0.000 0.294 125 Y C 1.420 177.368 175.900 0.080 0.000 1.142 125 Y CA 0.782 58.938 58.100 0.093 0.000 1.314 125 Y CB -0.241 38.268 38.460 0.081 0.000 0.991 125 Y HN 0.546 nan 8.280 nan 0.000 0.555 126 K N 0.305 120.294 120.400 -0.684 0.000 2.486 126 K HA 0.055 4.382 4.320 0.013 0.000 0.194 126 K C 1.350 177.833 176.600 -0.195 0.000 1.033 126 K CA 0.793 56.749 56.287 -0.550 0.000 1.004 126 K CB 0.033 32.211 32.500 -0.536 0.000 0.798 126 K HN 0.282 nan 8.250 nan 0.000 0.495 127 S N 0.832 116.471 115.700 -0.102 0.000 2.593 127 S HA 0.138 4.616 4.470 0.013 0.000 0.217 127 S C 0.520 175.169 174.600 0.081 0.000 0.966 127 S CA 0.260 58.449 58.200 -0.018 0.000 0.914 127 S CB 0.034 63.212 63.200 -0.037 0.000 0.776 127 S HN 0.144 nan 8.310 nan 0.000 0.523 128 L N 2.232 123.518 121.223 0.106 0.000 2.341 128 L HA 0.524 4.872 4.340 0.013 0.000 0.267 128 L C -2.377 174.582 176.870 0.148 0.000 1.009 128 L CA -2.418 52.536 54.840 0.189 0.000 0.819 128 L CB 1.158 43.377 42.059 0.266 0.000 1.323 128 L HN -0.085 nan 8.230 nan 0.000 0.425 129 P HA 0.299 nan 4.420 nan 0.000 0.274 129 P C -1.288 176.129 177.300 0.195 0.000 1.231 129 P CA -0.397 62.812 63.100 0.182 0.000 0.790 129 P CB 1.841 33.623 31.700 0.137 0.000 0.951 130 L N 1.857 123.245 121.223 0.275 0.000 2.438 130 L HA 0.507 4.855 4.340 0.013 0.000 0.270 130 L C -1.082 176.002 176.870 0.357 0.000 0.972 130 L CA -0.504 54.519 54.840 0.306 0.000 0.831 130 L CB 1.747 44.033 42.059 0.378 0.000 1.273 130 L HN 0.403 nan 8.230 nan 0.000 0.405 131 N N 4.389 123.248 118.700 0.264 0.000 2.407 131 N HA 0.721 5.469 4.740 0.013 0.000 0.277 131 N C -1.720 173.977 175.510 0.312 0.000 0.995 131 N CA -0.492 52.715 53.050 0.261 0.000 0.903 131 N CB 1.054 39.615 38.487 0.124 0.000 1.218 131 N HN 0.628 nan 8.380 nan 0.000 0.487 132 L N 3.641 125.104 121.223 0.400 0.000 2.346 132 L HA 0.585 4.933 4.340 0.013 0.000 0.274 132 L C -0.897 176.227 176.870 0.424 0.000 1.007 132 L CA -1.137 53.918 54.840 0.358 0.000 0.818 132 L CB 1.124 43.379 42.059 0.326 0.000 1.284 132 L HN 0.605 nan 8.230 nan 0.000 0.424 133 Y N 0.608 121.030 120.300 0.203 0.000 2.588 133 Y HA 0.826 5.383 4.550 0.012 0.000 0.343 133 Y C -1.013 175.035 175.900 0.246 0.000 1.065 133 Y CA -0.968 57.261 58.100 0.216 0.000 1.038 133 Y CB 1.578 40.114 38.460 0.126 0.000 1.297 133 Y HN 0.651 nan 8.280 nan 0.000 0.467 134 H N 1.311 120.483 119.070 0.170 0.000 3.008 134 H HA 0.570 5.134 4.556 0.014 0.000 0.354 134 H C -2.008 173.396 175.328 0.127 0.000 1.252 134 H CA -2.314 53.736 56.048 0.004 0.000 1.117 134 H CB 1.313 31.063 29.762 -0.021 0.000 1.857 134 H HN 0.881 nan 8.280 nan 0.000 0.547 135 I N 2.141 122.696 120.570 -0.026 0.000 2.337 135 I HA 0.291 4.469 4.170 0.013 0.000 0.285 135 I C -0.445 175.434 176.117 -0.398 0.000 1.041 135 I CA -0.260 60.932 61.300 -0.181 0.000 1.199 135 I CB 0.903 38.842 38.000 -0.102 0.000 1.370 135 I HN 0.395 nan 8.210 nan 0.000 0.470 136 Q N 5.440 124.900 119.800 -0.566 0.000 2.379 136 Q HA 0.387 4.734 4.340 0.013 0.000 0.278 136 Q C -1.767 173.998 176.000 -0.393 0.000 1.068 136 Q CA -0.594 54.910 55.803 -0.499 0.000 0.816 136 Q CB 1.594 29.942 28.738 -0.650 0.000 1.387 136 Q HN 0.364 nan 8.270 nan 0.000 0.413 137 W N 3.470 124.738 121.300 -0.053 0.000 2.264 137 W HA 0.278 4.945 4.660 0.013 0.000 0.331 137 W C 0.336 176.905 176.519 0.084 0.000 1.364 137 W CA 0.061 57.418 57.345 0.021 0.000 1.253 137 W CB 0.573 30.118 29.460 0.141 0.000 1.215 137 W HN 0.164 nan 8.180 nan 0.000 0.561 138 K N 3.317 123.752 120.400 0.059 0.000 2.281 138 K HA 0.570 4.898 4.320 0.013 0.000 0.242 138 K C -1.556 174.934 176.600 -0.183 0.000 0.971 138 K CA -1.263 54.951 56.287 -0.122 0.000 0.834 138 K CB 2.372 34.443 32.500 -0.715 0.000 1.181 138 K HN 0.378 nan 8.250 nan 0.000 0.435 139 F N 1.006 120.820 119.950 -0.227 0.000 2.529 139 F HA 0.439 4.974 4.527 0.012 0.000 0.320 139 F C -0.633 175.178 175.800 0.018 0.000 1.118 139 F CA -0.658 57.180 58.000 -0.270 0.000 0.915 139 F CB 1.569 40.171 39.000 -0.664 0.000 1.161 139 F HN 0.281 nan 8.300 nan 0.000 0.445 140 R N 3.632 124.083 120.500 -0.082 0.000 2.514 140 R HA 0.159 4.507 4.340 0.013 0.000 0.296 140 R C -1.563 174.674 176.300 -0.105 0.000 1.012 140 R CA -0.878 55.314 56.100 0.153 0.000 0.897 140 R CB 1.633 32.145 30.300 0.354 0.000 1.184 140 R HN 0.491 nan 8.270 nan 0.000 0.440 141 D N 3.154 123.625 120.400 0.118 0.000 2.713 141 D HA 0.009 4.657 4.640 0.013 0.000 0.229 141 D C -0.195 176.132 176.300 0.045 0.000 1.136 141 D CA 0.104 54.182 54.000 0.130 0.000 1.010 141 D CB 0.355 41.338 40.800 0.304 0.000 1.084 141 D HN 0.277 nan 8.370 nan 0.000 0.495 142 E N 0.939 121.122 120.200 -0.028 0.000 2.568 142 E HA -0.165 4.192 4.350 0.013 0.000 0.262 142 E C 1.059 177.645 176.600 -0.023 0.000 0.961 142 E CA 0.250 56.633 56.400 -0.028 0.000 0.945 142 E CB 0.948 30.609 29.700 -0.064 0.000 0.924 142 E HN 0.418 nan 8.360 nan 0.000 0.467 143 Q N 3.060 122.847 119.800 -0.021 0.000 2.061 143 Q HA -0.188 4.160 4.340 0.013 0.000 0.204 143 Q C 0.374 176.352 176.000 -0.037 0.000 0.984 143 Q CA 1.769 57.560 55.803 -0.021 0.000 0.846 143 Q CB 0.197 28.923 28.738 -0.020 0.000 0.902 143 Q HN 0.206 nan 8.270 nan 0.000 0.421 144 R N 0.464 120.930 120.500 -0.058 0.000 2.415 144 R HA 0.406 4.754 4.340 0.013 0.000 0.292 144 R C -2.676 173.554 176.300 -0.115 0.000 1.295 144 R CA -2.499 53.551 56.100 -0.084 0.000 1.137 144 R CB 1.170 31.411 30.300 -0.098 0.000 1.135 144 R HN 0.137 nan 8.270 nan 0.000 0.560 145 P HA 0.218 nan 4.420 nan 0.000 0.268 145 P C -0.905 176.299 177.300 -0.160 0.000 1.204 145 P CA -0.192 62.844 63.100 -0.107 0.000 0.768 145 P CB 0.829 32.482 31.700 -0.078 0.000 0.842 146 R N 1.935 122.307 120.500 -0.213 0.000 2.733 146 R HA 0.431 4.779 4.340 0.013 0.000 0.272 146 R C -0.769 175.356 176.300 -0.291 0.000 1.029 146 R CA -0.692 55.158 56.100 -0.417 0.000 0.888 146 R CB 0.687 30.484 30.300 -0.839 0.000 1.251 146 R HN 0.254 nan 8.270 nan 0.000 0.464 147 F N 0.315 120.221 119.950 -0.074 0.000 3.057 147 F HA -0.234 4.301 4.527 0.013 0.000 0.287 147 F C 0.870 176.492 175.800 -0.296 0.000 0.834 147 F CA 1.570 59.504 58.000 -0.109 0.000 1.147 147 F CB -2.186 36.774 39.000 -0.067 0.000 1.245 147 F HN 1.036 nan 8.300 nan 0.000 0.509 148 G N -0.020 108.493 108.800 -0.480 0.000 2.561 148 G HA2 -0.295 3.673 3.960 0.013 0.000 0.289 148 G HA3 -0.295 3.673 3.960 0.013 0.000 0.289 148 G C 0.869 175.542 174.900 -0.378 0.000 1.169 148 G CA 1.357 45.967 45.100 -0.817 0.000 0.980 148 G HN 1.619 nan 8.290 nan 0.000 0.550 149 V N -1.128 118.545 119.914 -0.402 0.000 3.305 149 V HA 0.347 4.475 4.120 0.013 0.000 0.269 149 V C 2.474 178.580 176.094 0.019 0.000 1.157 149 V CA 2.866 65.079 62.300 -0.144 0.000 1.157 149 V CB -0.206 31.586 31.823 -0.052 0.000 0.772 149 V HN 0.697 nan 8.190 nan 0.000 0.498 150 M N 0.699 120.300 119.600 0.002 0.000 2.236 150 M HA 0.217 4.704 4.480 0.013 0.000 0.266 150 M C 1.543 177.854 176.300 0.018 0.000 1.070 150 M CA 1.318 56.639 55.300 0.035 0.000 1.137 150 M CB 0.135 32.776 32.600 0.068 0.000 1.378 150 M HN 0.393 nan 8.290 nan 0.000 0.426 151 R N 0.453 120.970 120.500 0.029 0.000 2.547 151 R HA 0.449 4.796 4.340 0.013 0.000 0.280 151 R C -0.594 175.688 176.300 -0.030 0.000 1.630 151 R CA -0.325 55.751 56.100 -0.041 0.000 1.470 151 R CB 0.320 30.611 30.300 -0.015 0.000 1.178 151 R HN 0.329 nan 8.270 nan 0.000 0.591 152 G N 1.074 109.874 108.800 -0.000 0.000 2.535 152 G HA2 0.232 4.200 3.960 0.013 0.000 0.303 152 G HA3 0.232 4.200 3.960 0.013 0.000 0.303 152 G C 0.132 175.060 174.900 0.046 0.000 1.237 152 G CA -0.608 44.564 45.100 0.119 0.000 0.986 152 G HN 0.514 nan 8.290 nan 0.000 0.494 153 R N -0.955 119.530 120.500 -0.025 0.000 2.103 153 R HA 0.137 4.484 4.340 0.013 0.000 0.212 153 R C 0.625 176.708 176.300 -0.362 0.000 1.107 153 R CA 0.153 56.038 56.100 -0.358 0.000 1.025 153 R CB 0.183 30.077 30.300 -0.676 0.000 0.929 153 R HN 0.575 nan 8.270 nan 0.000 0.456 154 E N 1.315 121.463 120.200 -0.088 0.000 2.081 154 E HA 0.173 4.531 4.350 0.013 0.000 0.281 154 E C -1.299 175.602 176.600 0.502 0.000 0.986 154 E CA -0.413 56.066 56.400 0.131 0.000 0.796 154 E CB 0.510 30.295 29.700 0.141 0.000 1.085 154 E HN -0.005 nan 8.360 nan 0.000 0.398 155 F N 2.599 122.818 119.950 0.447 0.000 2.599 155 F HA 0.539 5.074 4.527 0.013 0.000 0.311 155 F C -1.891 174.072 175.800 0.273 0.000 1.076 155 F CA -1.535 56.751 58.000 0.476 0.000 0.937 155 F CB 0.744 39.888 39.000 0.240 0.000 1.282 155 F HN 0.212 nan 8.300 nan 0.000 0.460 156 L N 3.941 125.140 121.223 -0.040 0.000 2.289 156 L HA 0.623 4.971 4.340 0.013 0.000 0.285 156 L C -0.899 175.874 176.870 -0.162 0.000 1.049 156 L CA -0.520 53.941 54.840 -0.631 0.000 0.804 156 L CB 1.372 42.737 42.059 -1.156 0.000 1.195 156 L HN 0.888 nan 8.230 nan 0.000 0.428 157 M N 4.474 123.953 119.600 -0.201 0.000 2.457 157 M HA 0.350 4.838 4.480 0.013 0.000 0.300 157 M C -1.127 175.120 176.300 -0.089 0.000 1.141 157 M CA -0.919 54.368 55.300 -0.022 0.000 0.901 157 M CB 1.983 34.655 32.600 0.121 0.000 1.687 157 M HN 0.450 nan 8.290 nan 0.000 0.449 158 K N 4.130 124.511 120.400 -0.030 0.000 2.267 158 K HA 0.229 4.557 4.320 0.013 0.000 0.282 158 K C -1.624 175.040 176.600 0.106 0.000 1.078 158 K CA -0.108 56.197 56.287 0.031 0.000 0.903 158 K CB 0.369 32.856 32.500 -0.022 0.000 1.111 158 K HN 0.681 nan 8.250 nan 0.000 0.475 159 D N 2.886 123.404 120.400 0.197 0.000 2.391 159 D HA 0.459 5.107 4.640 0.013 0.000 0.245 159 D C -0.836 175.508 176.300 0.074 0.000 1.069 159 D CA -0.697 53.369 54.000 0.109 0.000 0.831 159 D CB 1.656 42.529 40.800 0.122 0.000 1.204 159 D HN 0.392 nan 8.370 nan 0.000 0.503 160 A N 2.050 124.795 122.820 -0.125 0.000 2.337 160 A HA 0.711 5.038 4.320 0.013 0.000 0.331 160 A C -1.592 175.787 177.584 -0.343 0.000 1.137 160 A CA -0.806 51.238 52.037 0.011 0.000 0.807 160 A CB 1.033 20.132 19.000 0.166 0.000 1.250 160 A HN 0.538 nan 8.150 nan 0.000 0.468 161 Y N 0.618 121.053 120.300 0.225 0.000 2.332 161 Y HA 0.459 5.017 4.550 0.013 0.000 0.325 161 Y C 0.485 176.310 175.900 -0.125 0.000 1.054 161 Y CA -0.463 57.641 58.100 0.007 0.000 1.119 161 Y CB 2.200 40.624 38.460 -0.060 0.000 1.168 161 Y HN 0.766 nan 8.280 nan 0.000 0.439 162 S N 2.214 117.883 115.700 -0.051 0.000 2.608 162 S HA 0.847 5.325 4.470 0.013 0.000 0.291 162 S C -1.136 173.161 174.600 -0.504 0.000 1.146 162 S CA -0.595 57.555 58.200 -0.084 0.000 1.043 162 S CB 1.079 64.384 63.200 0.174 0.000 1.037 162 S HN 0.354 nan 8.310 nan 0.000 0.520 163 F N 0.479 120.459 119.950 0.050 0.000 2.529 163 F HA 0.608 5.145 4.527 0.015 0.000 0.320 163 F C 0.339 176.180 175.800 0.068 0.000 1.118 163 F CA -0.637 57.325 58.000 -0.064 0.000 0.915 163 F CB 2.115 40.877 39.000 -0.396 0.000 1.161 163 F HN 0.583 nan 8.300 nan 0.000 0.445 164 D N 0.980 121.533 120.400 0.256 0.000 2.579 164 D HA 0.329 4.976 4.640 0.013 0.000 0.257 164 D C 0.392 176.838 176.300 0.243 0.000 1.176 164 D CA -0.413 53.726 54.000 0.232 0.000 0.914 164 D CB 3.107 44.013 40.800 0.176 0.000 1.431 164 D HN 0.256 nan 8.370 nan 0.000 0.454 165 V N 0.031 120.059 119.914 0.189 0.000 2.488 165 V HA -0.044 4.083 4.120 0.013 0.000 0.246 165 V C 0.508 176.648 176.094 0.076 0.000 1.046 165 V CA 1.477 63.878 62.300 0.168 0.000 1.053 165 V CB -0.422 31.485 31.823 0.140 0.000 0.679 165 V HN 0.606 nan 8.190 nan 0.000 0.458 166 D N -2.570 117.779 120.400 -0.084 0.000 2.752 166 D HA 0.138 4.786 4.640 0.013 0.000 0.313 166 D C 0.793 176.752 176.300 -0.569 0.000 1.225 166 D CA -0.628 53.102 54.000 -0.450 0.000 0.976 166 D CB 0.917 41.573 40.800 -0.241 0.000 1.443 166 D HN -0.090 nan 8.370 nan 0.000 0.515 167 E N -0.488 119.324 120.200 -0.647 0.000 2.106 167 E HA -0.146 4.212 4.350 0.013 0.000 0.192 167 E C 1.906 178.373 176.600 -0.221 0.000 0.984 167 E CA 1.182 57.398 56.400 -0.308 0.000 0.806 167 E CB -0.170 29.414 29.700 -0.193 0.000 0.750 167 E HN 0.496 nan 8.360 nan 0.000 0.458 168 A N 0.748 123.463 122.820 -0.175 0.000 1.908 168 A HA -0.149 4.179 4.320 0.013 0.000 0.218 168 A C 2.391 179.931 177.584 -0.073 0.000 1.181 168 A CA 1.944 53.911 52.037 -0.115 0.000 0.627 168 A CB -1.112 17.837 19.000 -0.084 0.000 0.818 168 A HN 0.424 nan 8.150 nan 0.000 0.445 169 G N -1.028 107.744 108.800 -0.048 0.000 2.421 169 G HA2 0.115 4.083 3.960 0.013 0.000 0.217 169 G HA3 0.115 4.083 3.960 0.013 0.000 0.217 169 G C 1.663 176.589 174.900 0.044 0.000 1.143 169 G CA 1.219 46.327 45.100 0.014 0.000 0.784 169 G HN 0.777 nan 8.290 nan 0.000 0.541 170 A N 0.763 123.608 122.820 0.042 0.000 1.930 170 A HA 0.035 4.363 4.320 0.013 0.000 0.217 170 A C 2.278 179.905 177.584 0.072 0.000 1.175 170 A CA 1.704 53.809 52.037 0.114 0.000 0.627 170 A CB -0.432 18.728 19.000 0.268 0.000 0.815 170 A HN 0.343 nan 8.150 nan 0.000 0.443 171 R N 0.127 120.591 120.500 -0.060 0.000 2.091 171 R HA -0.167 4.181 4.340 0.013 0.000 0.238 171 R C 2.031 178.373 176.300 0.070 0.000 1.136 171 R CA 1.894 57.963 56.100 -0.052 0.000 0.959 171 R CB -0.237 29.978 30.300 -0.142 0.000 0.856 171 R HN 0.538 nan 8.270 nan 0.000 0.437 172 K N -0.351 120.075 120.400 0.042 0.000 2.063 172 K HA -0.087 4.240 4.320 0.013 0.000 0.208 172 K C 2.216 178.856 176.600 0.067 0.000 1.048 172 K CA 1.798 58.115 56.287 0.050 0.000 0.928 172 K CB -0.097 32.426 32.500 0.039 0.000 0.713 172 K HN 0.090 nan 8.250 nan 0.000 0.442 173 S N 0.460 116.211 115.700 0.086 0.000 2.368 173 S HA -0.166 4.311 4.470 0.013 0.000 0.225 173 S C 1.733 176.338 174.600 0.008 0.000 1.030 173 S CA 1.031 59.264 58.200 0.054 0.000 0.999 173 S CB -0.368 62.900 63.200 0.112 0.000 0.844 173 S HN 0.313 nan 8.310 nan 0.000 0.459 174 Y N 3.265 123.588 120.300 0.038 0.000 2.081 174 Y HA -0.252 4.305 4.550 0.012 0.000 0.280 174 Y C 2.101 178.014 175.900 0.021 0.000 1.163 174 Y CA 1.892 60.054 58.100 0.103 0.000 1.135 174 Y CB -0.535 38.024 38.460 0.166 0.000 0.970 174 Y HN 0.210 nan 8.280 nan 0.000 0.498 175 N N 0.460 119.245 118.700 0.141 0.000 2.094 175 N HA -0.193 4.555 4.740 0.013 0.000 0.191 175 N C 1.602 177.119 175.510 0.012 0.000 1.023 175 N CA 1.918 54.989 53.050 0.035 0.000 0.857 175 N CB -0.362 38.133 38.487 0.012 0.000 1.013 175 N HN 0.465 nan 8.380 nan 0.000 0.426 176 K N -0.048 120.348 120.400 -0.006 0.000 2.097 176 K HA 0.014 4.342 4.320 0.013 0.000 0.206 176 K C 1.863 178.397 176.600 -0.110 0.000 1.049 176 K CA 0.867 57.182 56.287 0.046 0.000 0.933 176 K CB -0.053 32.438 32.500 -0.015 0.000 0.717 176 K HN 0.161 nan 8.250 nan 0.000 0.442 177 M N -0.120 119.253 119.600 -0.379 0.000 2.236 177 M HA -0.063 4.425 4.480 0.013 0.000 0.266 177 M C 2.086 178.068 176.300 -0.530 0.000 1.070 177 M CA 1.202 56.119 55.300 -0.639 0.000 1.137 177 M CB -0.698 31.151 32.600 -1.251 0.000 1.378 177 M HN 0.087 nan 8.290 nan 0.000 0.426 178 F N 1.205 120.858 119.950 -0.494 0.000 2.043 178 F HA -0.280 4.254 4.527 0.012 0.000 0.297 178 F C 2.258 177.965 175.800 -0.155 0.000 1.118 178 F CA 1.824 59.667 58.000 -0.261 0.000 1.202 178 F CB -0.148 38.728 39.000 -0.206 0.000 0.965 178 F HN -0.155 nan 8.300 nan 0.000 0.482 179 V N 0.340 120.386 119.914 0.221 0.000 2.295 179 V HA -0.331 3.797 4.120 0.013 0.000 0.246 179 V C 2.648 178.773 176.094 0.051 0.000 1.049 179 V CA 1.791 64.167 62.300 0.127 0.000 1.024 179 V CB -1.554 30.324 31.823 0.091 0.000 0.648 179 V HN 0.513 nan 8.190 nan 0.000 0.447 180 A N -1.170 121.686 122.820 0.059 0.000 1.972 180 A HA -0.223 4.104 4.320 0.013 0.000 0.219 180 A C 2.094 179.626 177.584 -0.088 0.000 1.169 180 A CA 1.799 53.833 52.037 -0.005 0.000 0.635 180 A CB -0.675 18.268 19.000 -0.095 0.000 0.810 180 A HN 0.558 nan 8.150 nan 0.000 0.446 181 Y N -0.161 119.845 120.300 -0.490 0.000 2.314 181 Y HA -0.004 4.554 4.550 0.013 0.000 0.293 181 Y C 2.156 177.718 175.900 -0.564 0.000 1.129 181 Y CA 0.475 58.105 58.100 -0.783 0.000 1.201 181 Y CB -0.613 37.106 38.460 -1.236 0.000 0.999 181 Y HN 0.193 nan 8.280 nan 0.000 0.541 182 L N -0.653 120.450 121.223 -0.200 0.000 2.017 182 L HA -0.247 4.101 4.340 0.013 0.000 0.208 182 L C 2.522 179.334 176.870 -0.097 0.000 1.073 182 L CA 1.468 56.225 54.840 -0.139 0.000 0.745 182 L CB -0.446 41.445 42.059 -0.279 0.000 0.894 182 L HN 0.100 nan 8.230 nan 0.000 0.432 183 R N -0.896 119.538 120.500 -0.111 0.000 2.092 183 R HA -0.096 4.251 4.340 0.013 0.000 0.231 183 R C 2.276 178.481 176.300 -0.159 0.000 1.119 183 R CA 1.662 57.711 56.100 -0.085 0.000 0.970 183 R CB -0.553 29.720 30.300 -0.044 0.000 0.864 183 R HN 0.351 nan 8.270 nan 0.000 0.440 184 T N 1.113 115.466 114.554 -0.334 0.000 2.614 184 T HA -0.130 4.228 4.350 0.013 0.000 0.263 184 T C 1.493 175.933 174.700 -0.432 0.000 1.055 184 T CA 1.569 63.360 62.100 -0.515 0.000 1.162 184 T CB -0.312 67.982 68.868 -0.955 0.000 0.863 184 T HN 0.083 nan 8.240 nan 0.000 0.414 185 F N 1.689 121.525 119.950 -0.191 0.000 2.269 185 F HA 0.132 4.667 4.527 0.013 0.000 0.301 185 F C 2.583 178.354 175.800 -0.049 0.000 1.082 185 F CA 0.211 58.140 58.000 -0.119 0.000 1.360 185 F CB -1.170 37.764 39.000 -0.110 0.000 1.041 185 F HN 0.142 nan 8.300 nan 0.000 0.512 186 A N 0.465 123.345 122.820 0.100 0.000 1.902 186 A HA -0.174 4.154 4.320 0.013 0.000 0.217 186 A C 2.287 179.907 177.584 0.059 0.000 1.181 186 A CA 1.297 53.387 52.037 0.089 0.000 0.623 186 A CB -0.650 18.395 19.000 0.076 0.000 0.818 186 A HN 0.312 nan 8.150 nan 0.000 0.443 187 R N -0.921 119.587 120.500 0.013 0.000 2.285 187 R HA 0.080 4.427 4.340 0.013 0.000 0.213 187 R C 1.232 177.545 176.300 0.021 0.000 1.068 187 R CA 1.023 57.125 56.100 0.004 0.000 1.004 187 R CB -0.248 30.029 30.300 -0.038 0.000 0.873 187 R HN 0.547 nan 8.270 nan 0.000 0.467 188 M N -0.543 119.084 119.600 0.046 0.000 2.431 188 M HA 0.185 4.672 4.480 0.013 0.000 0.237 188 M C 0.534 176.897 176.300 0.104 0.000 1.130 188 M CA 0.185 55.531 55.300 0.078 0.000 1.002 188 M CB 1.094 33.755 32.600 0.102 0.000 1.524 188 M HN 0.281 nan 8.290 nan 0.000 0.482 189 G N 2.298 111.153 108.800 0.091 0.000 2.289 189 G HA2 -0.219 3.748 3.960 0.013 0.000 0.280 189 G HA3 -0.219 3.748 3.960 0.013 0.000 0.280 189 G C -0.508 174.444 174.900 0.087 0.000 1.089 189 G CA -0.075 45.077 45.100 0.085 0.000 0.939 189 G HN 0.438 nan 8.290 nan 0.000 0.499 190 L N -1.538 119.746 121.223 0.101 0.000 2.393 190 L HA 0.615 4.963 4.340 0.013 0.000 0.260 190 L C 0.142 177.075 176.870 0.105 0.000 1.002 190 L CA -1.124 53.772 54.840 0.093 0.000 0.818 190 L CB 2.305 44.425 42.059 0.102 0.000 1.369 190 L HN 0.049 nan 8.230 nan 0.000 0.412 191 K N 1.985 122.433 120.400 0.081 0.000 2.385 191 K HA 0.462 4.790 4.320 0.013 0.000 0.229 191 K C -0.374 176.265 176.600 0.065 0.000 1.089 191 K CA -0.192 56.158 56.287 0.106 0.000 1.060 191 K CB 1.225 33.790 32.500 0.109 0.000 1.698 191 K HN 0.580 nan 8.250 nan 0.000 0.469 192 A N 3.756 126.599 122.820 0.038 0.000 2.347 192 A HA 0.303 4.630 4.320 0.013 0.000 0.287 192 A C -0.143 177.475 177.584 0.057 0.000 1.199 192 A CA -0.415 51.583 52.037 -0.066 0.000 0.851 192 A CB 0.016 18.766 19.000 -0.416 0.000 1.118 192 A HN 0.458 nan 8.150 nan 0.000 0.525 193 I N 4.969 125.536 120.570 -0.004 0.000 2.321 193 I HA 0.277 4.455 4.170 0.013 0.000 0.291 193 I C -2.222 173.720 176.117 -0.291 0.000 0.998 193 I CA -2.939 58.359 61.300 -0.004 0.000 1.227 193 I CB 1.145 39.195 38.000 0.083 0.000 1.368 193 I HN 0.374 nan 8.210 nan 0.000 0.466 194 P HA 0.128 nan 4.420 nan 0.000 0.263 194 P C -0.610 176.551 177.300 -0.232 0.000 1.247 194 P CA 0.154 62.660 63.100 -0.991 0.000 0.876 194 P CB 0.196 31.155 31.700 -1.235 0.000 0.928 195 M N 3.145 122.660 119.600 -0.143 0.000 2.423 195 M HA 0.374 4.862 4.480 0.013 0.000 0.335 195 M C 0.855 177.202 176.300 0.078 0.000 1.177 195 M CA -0.764 54.547 55.300 0.018 0.000 1.038 195 M CB 1.565 34.157 32.600 -0.014 0.000 1.641 195 M HN 0.163 nan 8.290 nan 0.000 0.455 196 R N 1.027 121.529 120.500 0.004 0.000 2.489 196 R HA 0.510 4.857 4.340 0.013 0.000 0.287 196 R C -0.207 176.045 176.300 -0.080 0.000 1.053 196 R CA -0.063 55.940 56.100 -0.162 0.000 1.036 196 R CB 0.513 30.721 30.300 -0.153 0.000 0.966 196 R HN 0.837 nan 8.270 nan 0.000 0.432 197 A N 2.395 125.176 122.820 -0.066 0.000 2.389 197 A HA 0.297 4.625 4.320 0.013 0.000 0.293 197 A C -0.742 176.875 177.584 0.055 0.000 1.186 197 A CA -0.768 51.282 52.037 0.023 0.000 0.828 197 A CB 0.850 19.893 19.000 0.071 0.000 1.369 197 A HN 0.729 nan 8.150 nan 0.000 0.446 198 E N 0.413 120.656 120.200 0.072 0.000 2.465 198 E HA 0.300 4.658 4.350 0.013 0.000 0.260 198 E C 0.215 176.936 176.600 0.202 0.000 0.980 198 E CA 0.484 56.940 56.400 0.093 0.000 0.927 198 E CB 0.336 30.071 29.700 0.058 0.000 0.934 198 E HN 0.667 nan 8.360 nan 0.000 0.459 199 T N 1.552 116.231 114.554 0.208 0.000 2.927 199 T HA 0.591 4.949 4.350 0.013 0.000 0.281 199 T C 0.825 175.720 174.700 0.325 0.000 0.998 199 T CA -0.580 61.711 62.100 0.319 0.000 1.019 199 T CB 1.578 70.530 68.868 0.141 0.000 1.061 199 T HN 0.512 nan 8.240 nan 0.000 0.518 200 G N 0.893 109.950 108.800 0.428 0.000 2.750 200 G HA2 0.311 4.279 3.960 0.013 0.000 0.250 200 G HA3 0.311 4.279 3.960 0.013 0.000 0.250 200 G C -1.369 173.624 174.900 0.154 0.000 1.230 200 G CA -1.134 44.162 45.100 0.326 0.000 0.883 200 G HN 0.590 nan 8.290 nan 0.000 0.573 201 P HA -0.091 nan 4.420 nan 0.000 0.218 201 P C 1.203 178.533 177.300 0.050 0.000 1.146 201 P CA 0.890 64.029 63.100 0.065 0.000 0.813 201 P CB 0.076 31.803 31.700 0.046 0.000 0.778 202 I N -1.706 118.894 120.570 0.049 0.000 3.812 202 I HA 0.236 4.414 4.170 0.013 0.000 0.319 202 I C 1.472 177.611 176.117 0.038 0.000 1.353 202 I CA 0.230 61.553 61.300 0.038 0.000 1.170 202 I CB -0.983 37.036 38.000 0.032 0.000 1.057 202 I HN -0.004 nan 8.210 nan 0.000 0.411 203 G N 0.815 109.640 108.800 0.042 0.000 2.552 203 G HA2 0.139 4.107 3.960 0.013 0.000 0.265 203 G HA3 0.139 4.107 3.960 0.013 0.000 0.265 203 G C 0.439 175.345 174.900 0.010 0.000 1.234 203 G CA -0.205 44.912 45.100 0.028 0.000 0.944 203 G HN 1.239 nan 8.290 nan 0.000 0.568 204 G N -1.574 107.219 108.800 -0.012 0.000 2.660 204 G HA2 0.383 4.351 3.960 0.013 0.000 0.247 204 G HA3 0.383 4.351 3.960 0.013 0.000 0.247 204 G C -0.002 174.859 174.900 -0.065 0.000 1.328 204 G CA 0.838 45.909 45.100 -0.048 0.000 0.884 204 G HN 2.479 nan 8.290 nan 0.000 0.531 205 D N -0.977 119.359 120.400 -0.107 0.000 2.593 205 D HA 0.304 4.952 4.640 0.013 0.000 0.241 205 D C 0.960 177.175 176.300 -0.141 0.000 1.257 205 D CA -0.169 53.772 54.000 -0.097 0.000 0.828 205 D CB 0.003 40.769 40.800 -0.057 0.000 1.049 205 D HN 0.470 nan 8.370 nan 0.000 0.490 206 L N 0.339 121.426 121.223 -0.226 0.000 2.935 206 L HA 0.379 4.727 4.340 0.013 0.000 0.243 206 L C -0.239 176.557 176.870 -0.122 0.000 1.313 206 L CA -0.448 54.122 54.840 -0.450 0.000 0.969 206 L CB 0.527 42.145 42.059 -0.735 0.000 1.320 206 L HN 0.012 nan 8.230 nan 0.000 0.511 207 S N -0.201 115.561 115.700 0.103 0.000 2.668 207 S HA 0.581 5.059 4.470 0.013 0.000 0.277 207 S C -1.295 173.370 174.600 0.107 0.000 1.170 207 S CA -0.388 58.029 58.200 0.361 0.000 0.994 207 S CB 0.838 64.302 63.200 0.440 0.000 1.051 207 S HN 0.485 nan 8.310 nan 0.000 0.484 208 H N 1.723 121.045 119.070 0.421 0.000 2.782 208 H HA 0.416 4.979 4.556 0.012 0.000 0.347 208 H C -0.827 174.605 175.328 0.173 0.000 1.038 208 H CA -0.557 55.619 56.048 0.213 0.000 1.255 208 H CB 1.510 31.354 29.762 0.136 0.000 1.623 208 H HN 0.532 nan 8.280 nan 0.000 0.525 209 E N 2.514 122.810 120.200 0.159 0.000 2.216 209 E HA 0.269 4.627 4.350 0.013 0.000 0.279 209 E C -0.864 175.742 176.600 0.009 0.000 0.997 209 E CA -0.642 55.847 56.400 0.148 0.000 0.817 209 E CB 1.368 31.115 29.700 0.078 0.000 1.096 209 E HN 0.361 nan 8.360 nan 0.000 0.393 210 F N 3.632 123.588 119.950 0.009 0.000 2.391 210 F HA 0.396 4.931 4.527 0.013 0.000 0.359 210 F C 0.101 175.768 175.800 -0.221 0.000 1.122 210 F CA -0.448 57.479 58.000 -0.122 0.000 1.120 210 F CB 0.670 39.585 39.000 -0.143 0.000 1.142 210 F HN 0.199 nan 8.300 nan 0.000 0.483 211 I N 4.256 124.775 120.570 -0.085 0.000 2.499 211 I HA 0.300 4.478 4.170 0.013 0.000 0.288 211 I C -1.039 175.019 176.117 -0.099 0.000 1.048 211 I CA -0.942 60.301 61.300 -0.094 0.000 1.062 211 I CB 2.078 40.042 38.000 -0.060 0.000 1.238 211 I HN 0.121 nan 8.210 nan 0.000 0.426 212 V N 7.102 126.947 119.914 -0.115 0.000 2.334 212 V HA 0.282 4.410 4.120 0.013 0.000 0.267 212 V C 0.446 176.504 176.094 -0.061 0.000 1.040 212 V CA -0.566 61.684 62.300 -0.084 0.000 0.866 212 V CB 0.909 32.675 31.823 -0.095 0.000 1.019 212 V HN 0.473 nan 8.190 nan 0.000 0.468 213 L N 4.500 125.698 121.223 -0.041 0.000 2.514 213 L HA 0.462 4.809 4.340 0.013 0.000 0.280 213 L C 0.484 177.325 176.870 -0.048 0.000 1.223 213 L CA 0.532 55.346 54.840 -0.043 0.000 0.864 213 L CB 0.060 42.101 42.059 -0.029 0.000 1.118 213 L HN 0.755 nan 8.230 nan 0.000 0.494 214 A N 2.067 124.851 122.820 -0.060 0.000 2.555 214 A HA 0.292 4.620 4.320 0.013 0.000 0.297 214 A C 0.331 177.872 177.584 -0.072 0.000 1.060 214 A CA -0.618 51.382 52.037 -0.062 0.000 0.710 214 A CB 1.117 20.072 19.000 -0.076 0.000 1.282 214 A HN 0.822 nan 8.150 nan 0.000 0.399 215 E N 0.470 120.632 120.200 -0.063 0.000 2.160 215 E HA -0.187 4.171 4.350 0.013 0.000 0.195 215 E C 1.766 178.319 176.600 -0.079 0.000 0.991 215 E CA 1.826 58.187 56.400 -0.065 0.000 0.810 215 E CB 0.176 29.847 29.700 -0.049 0.000 0.742 215 E HN 0.804 nan 8.360 nan 0.000 0.466 216 T N -1.078 113.417 114.554 -0.099 0.000 3.057 216 T HA 0.106 4.463 4.350 0.013 0.000 0.254 216 T C 0.970 175.562 174.700 -0.181 0.000 1.094 216 T CA 0.401 62.419 62.100 -0.136 0.000 1.088 216 T CB 0.127 68.896 68.868 -0.165 0.000 0.934 216 T HN 0.110 nan 8.240 nan 0.000 0.497 217 G N 0.603 109.309 108.800 -0.157 0.000 2.732 217 G HA2 0.174 4.142 3.960 0.013 0.000 0.244 217 G HA3 0.174 4.142 3.960 0.013 0.000 0.244 217 G C 0.370 175.205 174.900 -0.108 0.000 1.226 217 G CA -0.306 44.701 45.100 -0.155 0.000 0.860 217 G HN 0.535 nan 8.290 nan 0.000 0.583 218 E N -0.634 119.520 120.200 -0.076 0.000 2.318 218 E HA 0.036 4.394 4.350 0.013 0.000 0.193 218 E C 0.904 177.491 176.600 -0.022 0.000 0.998 218 E CA 0.238 56.627 56.400 -0.019 0.000 0.859 218 E CB 0.272 29.991 29.700 0.031 0.000 0.812 218 E HN 0.272 nan 8.360 nan 0.000 0.492 219 S N 0.654 116.331 115.700 -0.038 0.000 2.489 219 S HA 0.373 4.851 4.470 0.013 0.000 0.277 219 S C 0.096 174.663 174.600 -0.055 0.000 1.230 219 S CA -0.576 57.604 58.200 -0.034 0.000 1.053 219 S CB 1.398 64.579 63.200 -0.031 0.000 0.955 219 S HN 0.242 nan 8.310 nan 0.000 0.488 220 G N 2.005 110.775 108.800 -0.049 0.000 2.320 220 G HA2 0.530 4.498 3.960 0.013 0.000 0.300 220 G HA3 0.530 4.498 3.960 0.013 0.000 0.300 220 G C -0.327 174.501 174.900 -0.121 0.000 1.126 220 G CA -0.520 44.518 45.100 -0.104 0.000 0.896 220 G HN 0.746 nan 8.290 nan 0.000 0.436 221 V N 0.852 120.623 119.914 -0.238 0.000 2.735 221 V HA 0.755 4.883 4.120 0.013 0.000 0.310 221 V C -1.470 174.399 176.094 -0.375 0.000 1.061 221 V CA -1.601 60.597 62.300 -0.171 0.000 0.913 221 V CB 1.504 33.278 31.823 -0.081 0.000 1.005 221 V HN 0.587 nan 8.190 nan 0.000 0.428 222 Y N 5.024 125.229 120.300 -0.157 0.000 2.331 222 Y HA 0.813 5.370 4.550 0.013 0.000 0.334 222 Y C 0.107 176.040 175.900 0.054 0.000 0.960 222 Y CA -0.656 57.300 58.100 -0.239 0.000 1.130 222 Y CB 1.972 40.002 38.460 -0.717 0.000 1.164 222 Y HN 0.926 nan 8.280 nan 0.000 0.458 223 I N -1.073 119.665 120.570 0.279 0.000 2.865 223 I HA 0.589 4.767 4.170 0.013 0.000 0.302 223 I C -1.095 175.260 176.117 0.398 0.000 1.140 223 I CA -1.100 60.410 61.300 0.350 0.000 1.021 223 I CB 2.298 40.410 38.000 0.186 0.000 1.233 223 I HN 0.328 nan 8.210 nan 0.000 0.427 224 D N 3.885 124.500 120.400 0.358 0.000 2.325 224 D HA 0.209 4.856 4.640 0.013 0.000 0.251 224 D C 0.959 177.338 176.300 0.132 0.000 1.196 224 D CA -0.008 54.119 54.000 0.212 0.000 0.866 224 D CB 1.228 42.142 40.800 0.190 0.000 1.101 224 D HN 0.608 nan 8.370 nan 0.000 0.476 225 R N 2.562 123.117 120.500 0.091 0.000 2.226 225 R HA -0.167 4.180 4.340 0.013 0.000 0.246 225 R C 0.695 177.013 176.300 0.031 0.000 1.161 225 R CA 1.040 57.173 56.100 0.055 0.000 0.997 225 R CB 0.147 30.468 30.300 0.036 0.000 0.870 225 R HN 0.496 nan 8.270 nan 0.000 0.465 226 D N -0.001 120.412 120.400 0.021 0.000 2.263 226 D HA -0.109 4.538 4.640 0.013 0.000 0.208 226 D C 1.702 177.972 176.300 -0.050 0.000 0.971 226 D CA 0.544 54.535 54.000 -0.015 0.000 0.867 226 D CB -0.100 40.688 40.800 -0.020 0.000 0.929 226 D HN 0.006 nan 8.370 nan 0.000 0.492 227 V N 0.523 120.425 119.914 -0.020 0.000 2.469 227 V HA -0.201 3.927 4.120 0.013 0.000 0.251 227 V C 2.091 178.158 176.094 -0.045 0.000 1.064 227 V CA 1.163 63.430 62.300 -0.056 0.000 1.066 227 V CB -0.233 31.627 31.823 0.063 0.000 0.667 227 V HN 0.197 nan 8.190 nan 0.000 0.461 228 L N -0.094 121.139 121.223 0.017 0.000 2.549 228 L HA -0.056 4.292 4.340 0.013 0.000 0.229 228 L C 1.694 178.582 176.870 0.029 0.000 1.158 228 L CA 1.395 56.267 54.840 0.052 0.000 0.842 228 L CB -0.493 41.594 42.059 0.046 0.000 0.952 228 L HN 0.382 nan 8.230 nan 0.000 0.452 229 N N -1.486 117.191 118.700 -0.038 0.000 2.171 229 N HA 0.218 4.966 4.740 0.013 0.000 0.212 229 N C -0.028 175.427 175.510 -0.092 0.000 1.184 229 N CA -0.262 52.764 53.050 -0.040 0.000 0.888 229 N CB 0.518 38.985 38.487 -0.033 0.000 1.038 229 N HN 0.081 nan 8.380 nan 0.000 0.517 230 L N 2.241 123.313 121.223 -0.252 0.000 2.483 230 L HA 0.182 4.530 4.340 0.013 0.000 0.276 230 L C -1.806 175.012 176.870 -0.085 0.000 1.213 230 L CA -1.254 53.330 54.840 -0.426 0.000 0.843 230 L CB -0.148 41.149 42.059 -1.270 0.000 1.107 230 L HN 0.010 nan 8.230 nan 0.000 0.487 231 P HA 0.187 nan 4.420 nan 0.000 0.284 231 P C -0.938 176.624 177.300 0.437 0.000 1.253 231 P CA -0.356 62.862 63.100 0.198 0.000 0.800 231 P CB 1.507 33.273 31.700 0.109 0.000 0.961 232 V N 5.123 125.246 119.914 0.348 0.000 2.350 232 V HA 0.235 4.363 4.120 0.013 0.000 0.276 232 V C -1.911 174.281 176.094 0.164 0.000 1.028 232 V CA -1.631 60.843 62.300 0.291 0.000 0.860 232 V CB 0.580 32.527 31.823 0.207 0.000 0.990 232 V HN 0.563 nan 8.190 nan 0.000 0.453 233 P HA 0.087 nan 4.420 nan 0.000 0.264 233 P C -0.390 176.930 177.300 0.034 0.000 1.183 233 P CA -0.129 63.009 63.100 0.063 0.000 0.763 233 P CB 0.296 32.004 31.700 0.013 0.000 0.807 234 D N 1.433 121.847 120.400 0.024 0.000 2.346 234 D HA -0.074 4.573 4.640 0.013 0.000 0.249 234 D C 1.006 177.309 176.300 0.005 0.000 1.308 234 D CA -0.254 53.757 54.000 0.018 0.000 0.987 234 D CB 0.215 41.026 40.800 0.019 0.000 1.114 234 D HN 0.495 nan 8.370 nan 0.000 0.529 235 E N -0.435 119.773 120.200 0.013 0.000 2.502 235 E HA -0.120 4.237 4.350 0.013 0.000 0.194 235 E C -0.069 176.544 176.600 0.022 0.000 1.062 235 E CA 0.267 56.681 56.400 0.024 0.000 0.867 235 E CB -0.750 28.967 29.700 0.027 0.000 0.888 235 E HN 0.528 nan 8.360 nan 0.000 0.510 236 N N 0.769 119.468 118.700 -0.001 0.000 2.270 236 N HA 0.048 4.796 4.740 0.013 0.000 0.198 236 N C 0.041 175.523 175.510 -0.047 0.000 1.117 236 N CA -0.155 52.891 53.050 -0.007 0.000 0.845 236 N CB 1.144 39.629 38.487 -0.002 0.000 0.980 236 N HN -0.046 nan 8.380 nan 0.000 0.486 237 V N 1.555 121.406 119.914 -0.104 0.000 2.644 237 V HA -0.112 4.015 4.120 0.013 0.000 0.305 237 V C -0.180 175.737 176.094 -0.294 0.000 1.053 237 V CA 0.312 62.476 62.300 -0.228 0.000 1.186 237 V CB 0.580 32.197 31.823 -0.345 0.000 0.895 237 V HN 0.207 nan 8.190 nan 0.000 0.490 238 D N 5.903 126.171 120.400 -0.220 0.000 2.380 238 D HA 0.194 4.842 4.640 0.013 0.000 0.230 238 D C 0.286 176.495 176.300 -0.151 0.000 1.154 238 D CA 0.047 53.973 54.000 -0.123 0.000 0.859 238 D CB 0.569 41.339 40.800 -0.050 0.000 1.045 238 D HN 0.575 nan 8.370 nan 0.000 0.495 239 Y N 1.498 121.791 120.300 -0.012 0.000 2.439 239 Y HA -0.032 4.526 4.550 0.013 0.000 0.292 239 Y C 1.641 177.534 175.900 -0.011 0.000 1.130 239 Y CA 0.613 58.702 58.100 -0.018 0.000 1.254 239 Y CB 0.240 38.684 38.460 -0.027 0.000 1.000 239 Y HN 0.432 nan 8.280 nan 0.000 0.554 240 D N -0.542 119.938 120.400 0.132 0.000 2.363 240 D HA 0.037 4.685 4.640 0.013 0.000 0.220 240 D C 1.258 177.585 176.300 0.046 0.000 0.994 240 D CA 0.647 54.695 54.000 0.080 0.000 0.890 240 D CB -0.051 40.787 40.800 0.064 0.000 0.906 240 D HN 0.325 nan 8.370 nan 0.000 0.530 241 G N -0.177 108.639 108.800 0.026 0.000 2.795 241 G HA2 0.186 4.154 3.960 0.013 0.000 0.267 241 G HA3 0.186 4.154 3.960 0.013 0.000 0.267 241 G C -0.843 174.055 174.900 -0.004 0.000 1.362 241 G CA -0.426 44.677 45.100 0.005 0.000 1.048 241 G HN -0.153 nan 8.290 nan 0.000 0.547 242 D N -0.208 120.185 120.400 -0.012 0.000 2.338 242 D HA 0.191 4.839 4.640 0.013 0.000 0.255 242 D C 1.258 177.539 176.300 -0.031 0.000 1.237 242 D CA -0.083 53.907 54.000 -0.017 0.000 0.883 242 D CB 0.755 41.547 40.800 -0.015 0.000 1.087 242 D HN 0.136 nan 8.370 nan 0.000 0.485 243 L N 2.683 123.885 121.223 -0.034 0.000 2.529 243 L HA 0.008 4.356 4.340 0.013 0.000 0.223 243 L C 2.152 178.989 176.870 -0.055 0.000 1.113 243 L CA 0.087 54.897 54.840 -0.051 0.000 0.861 243 L CB -0.155 41.876 42.059 -0.048 0.000 1.012 243 L HN 0.368 nan 8.230 nan 0.000 0.461 244 T N 1.145 115.670 114.554 -0.049 0.000 2.653 244 T HA -0.146 4.212 4.350 0.013 0.000 0.268 244 T C -0.460 174.213 174.700 -0.045 0.000 1.035 244 T CA 1.851 63.918 62.100 -0.056 0.000 1.154 244 T CB -1.221 67.623 68.868 -0.040 0.000 0.862 244 T HN 0.309 nan 8.240 nan 0.000 0.441 245 P HA 0.058 nan 4.420 nan 0.000 0.221 245 P C 1.486 178.798 177.300 0.020 0.000 1.150 245 P CA 0.892 63.989 63.100 -0.006 0.000 0.800 245 P CB -0.214 31.483 31.700 -0.005 0.000 0.787 246 I N -0.226 120.358 120.570 0.023 0.000 2.163 246 I HA -0.188 3.989 4.170 0.013 0.000 0.240 246 I C 2.478 178.675 176.117 0.133 0.000 1.081 246 I CA 1.118 62.476 61.300 0.096 0.000 1.353 246 I CB -0.589 37.444 38.000 0.057 0.000 1.054 246 I HN -0.189 nan 8.210 nan 0.000 0.407 247 I N 0.838 121.368 120.570 -0.066 0.000 2.163 247 I HA -0.272 3.906 4.170 0.013 0.000 0.243 247 I C 2.373 178.431 176.117 -0.099 0.000 1.085 247 I CA 1.675 62.791 61.300 -0.306 0.000 1.347 247 I CB -1.381 36.322 38.000 -0.496 0.000 1.044 247 I HN 0.281 nan 8.210 nan 0.000 0.408 248 K N 0.610 120.986 120.400 -0.040 0.000 2.209 248 K HA -0.223 4.104 4.320 0.013 0.000 0.204 248 K C 2.023 178.642 176.600 0.033 0.000 1.048 248 K CA 1.147 57.433 56.287 -0.002 0.000 0.940 248 K CB -0.190 32.305 32.500 -0.009 0.000 0.729 248 K HN 0.503 nan 8.250 nan 0.000 0.451 249 Q N -0.403 119.430 119.800 0.054 0.000 2.172 249 Q HA -0.152 4.196 4.340 0.013 0.000 0.200 249 Q C 1.363 177.319 176.000 -0.074 0.000 0.964 249 Q CA 1.240 57.035 55.803 -0.012 0.000 0.855 249 Q CB -0.014 28.712 28.738 -0.020 0.000 0.918 249 Q HN 0.330 nan 8.270 nan 0.000 0.444 250 W N 0.256 121.592 121.300 0.060 0.000 2.640 250 W HA 0.062 4.730 4.660 0.013 0.000 0.268 250 W C 2.244 178.842 176.519 0.131 0.000 1.263 250 W CA 1.343 58.772 57.345 0.140 0.000 1.344 250 W CB 0.266 29.917 29.460 0.318 0.000 1.093 250 W HN 0.306 nan 8.180 nan 0.000 0.603 251 T N -3.607 111.102 114.554 0.258 0.000 3.065 251 T HA -0.024 4.334 4.350 0.013 0.000 0.252 251 T C 1.816 176.590 174.700 0.124 0.000 1.099 251 T CA 0.939 63.155 62.100 0.193 0.000 1.063 251 T CB -0.447 68.501 68.868 0.133 0.000 0.948 251 T HN 0.033 nan 8.240 nan 0.000 0.506 252 S N 1.929 117.679 115.700 0.084 0.000 2.414 252 S HA 0.074 4.552 4.470 0.013 0.000 0.227 252 S C 0.971 175.618 174.600 0.078 0.000 1.022 252 S CA 0.235 58.472 58.200 0.061 0.000 0.958 252 S CB -1.147 62.069 63.200 0.026 0.000 0.797 252 S HN 0.643 nan 8.310 nan 0.000 0.493 253 V N 0.183 120.139 119.914 0.071 0.000 2.614 253 V HA 0.426 4.554 4.120 0.013 0.000 0.291 253 V C 0.087 176.290 176.094 0.182 0.000 1.049 253 V CA -1.332 61.031 62.300 0.106 0.000 1.038 253 V CB -0.622 31.230 31.823 0.048 0.000 0.980 253 V HN 0.379 nan 8.190 nan 0.000 0.481 254 Y N 3.536 123.910 120.300 0.123 0.000 2.497 254 Y HA 0.458 5.016 4.550 0.013 0.000 0.334 254 Y C 0.469 176.475 175.900 0.177 0.000 1.199 254 Y CA 0.854 59.056 58.100 0.170 0.000 1.425 254 Y CB 0.503 39.107 38.460 0.240 0.000 1.291 254 Y HN 1.207 nan 8.280 nan 0.000 0.562 255 A N 4.322 127.076 122.820 -0.109 0.000 2.521 255 A HA 0.729 5.057 4.320 0.013 0.000 0.298 255 A C -1.711 175.779 177.584 -0.157 0.000 1.044 255 A CA 0.006 52.052 52.037 0.016 0.000 0.911 255 A CB 0.078 19.135 19.000 0.096 0.000 1.376 255 A HN 1.358 nan 8.150 nan 0.000 0.392 256 A N 1.445 124.228 122.820 -0.062 0.000 2.574 256 A HA 0.934 5.262 4.320 0.013 0.000 0.297 256 A C -0.045 177.598 177.584 0.099 0.000 1.062 256 A CA 0.115 52.126 52.037 -0.044 0.000 0.686 256 A CB 0.959 19.873 19.000 -0.143 0.000 1.285 256 A HN 2.143 nan 8.150 nan 0.000 0.403 257 T N -1.106 113.494 114.554 0.076 0.000 2.899 257 T HA 0.371 4.729 4.350 0.013 0.000 0.284 257 T C 1.111 175.912 174.700 0.168 0.000 1.004 257 T CA 0.387 62.545 62.100 0.097 0.000 1.043 257 T CB 0.940 69.838 68.868 0.050 0.000 1.013 257 T HN 0.924 nan 8.240 nan 0.000 0.518 258 E N 0.862 121.174 120.200 0.187 0.000 2.208 258 E HA -0.291 4.067 4.350 0.013 0.000 0.202 258 E C 0.719 177.411 176.600 0.153 0.000 1.014 258 E CA 1.818 58.360 56.400 0.237 0.000 0.819 258 E CB -0.376 29.428 29.700 0.173 0.000 0.735 258 E HN 0.696 nan 8.360 nan 0.000 0.469 259 D N 0.772 121.233 120.400 0.102 0.000 2.277 259 D HA -0.051 4.597 4.640 0.013 0.000 0.208 259 D C 1.858 178.191 176.300 0.056 0.000 0.962 259 D CA 1.421 55.462 54.000 0.068 0.000 0.865 259 D CB 0.772 41.602 40.800 0.051 0.000 0.939 259 D HN 0.383 nan 8.370 nan 0.000 0.510 260 V N -1.849 118.101 119.914 0.060 0.000 3.432 260 V HA 0.203 4.330 4.120 0.013 0.000 0.298 260 V C 0.416 176.529 176.094 0.031 0.000 1.464 260 V CA -0.548 61.770 62.300 0.030 0.000 1.046 260 V CB -0.714 31.113 31.823 0.006 0.000 0.887 260 V HN -0.065 nan 8.190 nan 0.000 0.441 261 H N 2.611 121.650 119.070 -0.051 0.000 3.046 261 H HA 0.380 4.944 4.556 0.013 0.000 0.303 261 H C -0.278 174.988 175.328 -0.105 0.000 1.002 261 H CA 0.735 56.715 56.048 -0.113 0.000 1.460 261 H CB 0.576 30.102 29.762 -0.394 0.000 1.493 261 H HN 0.356 nan 8.280 nan 0.000 0.559 262 E N 6.987 126.912 120.200 -0.460 0.000 2.102 262 E HA 0.167 4.525 4.350 0.013 0.000 0.263 262 E C -1.828 174.416 176.600 -0.594 0.000 0.894 262 E CA -2.591 53.543 56.400 -0.445 0.000 0.746 262 E CB 1.441 31.057 29.700 -0.139 0.000 1.129 262 E HN 0.619 nan 8.360 nan 0.000 0.416 263 P HA -0.219 nan 4.420 nan 0.000 0.216 263 P C 1.068 178.321 177.300 -0.078 0.000 1.153 263 P CA 1.782 64.709 63.100 -0.290 0.000 0.858 263 P CB 0.374 32.009 31.700 -0.108 0.000 0.789 264 A N -0.054 122.713 122.820 -0.088 0.000 1.883 264 A HA -0.248 4.080 4.320 0.013 0.000 0.217 264 A C 2.439 180.003 177.584 -0.033 0.000 1.186 264 A CA 1.874 53.884 52.037 -0.046 0.000 0.624 264 A CB -1.270 17.706 19.000 -0.040 0.000 0.822 264 A HN 0.047 nan 8.150 nan 0.000 0.444 265 R N -2.168 118.320 120.500 -0.020 0.000 2.120 265 R HA -0.179 4.168 4.340 0.013 0.000 0.234 265 R C 2.019 178.322 176.300 0.005 0.000 1.123 265 R CA 1.817 57.940 56.100 0.038 0.000 0.975 265 R CB -0.414 29.957 30.300 0.120 0.000 0.866 265 R HN 0.628 nan 8.270 nan 0.000 0.446 266 Y N 1.409 121.520 120.300 -0.314 0.000 2.220 266 Y HA -0.117 4.440 4.550 0.013 0.000 0.291 266 Y C 1.951 177.678 175.900 -0.288 0.000 1.129 266 Y CA 1.768 59.504 58.100 -0.607 0.000 1.161 266 Y CB -0.192 37.916 38.460 -0.586 0.000 0.997 266 Y HN 0.072 nan 8.280 nan 0.000 0.522 267 E N -0.456 119.638 120.200 -0.176 0.000 2.051 267 E HA -0.186 4.172 4.350 0.013 0.000 0.192 267 E C 2.573 179.083 176.600 -0.149 0.000 0.991 267 E CA 1.590 57.875 56.400 -0.192 0.000 0.799 267 E CB -0.465 29.182 29.700 -0.088 0.000 0.748 267 E HN 0.369 nan 8.360 nan 0.000 0.449 268 S N -0.302 115.343 115.700 -0.091 0.000 2.356 268 S HA -0.179 4.299 4.470 0.013 0.000 0.223 268 S C 1.794 176.361 174.600 -0.055 0.000 1.032 268 S CA 1.558 59.724 58.200 -0.056 0.000 1.005 268 S CB -0.149 63.038 63.200 -0.022 0.000 0.867 268 S HN 0.265 nan 8.310 nan 0.000 0.449 269 E N -0.385 119.783 120.200 -0.054 0.000 2.190 269 E HA 0.119 4.476 4.350 0.013 0.000 0.191 269 E C -0.322 176.255 176.600 -0.039 0.000 0.978 269 E CA 0.318 56.714 56.400 -0.006 0.000 0.839 269 E CB 0.541 30.300 29.700 0.098 0.000 0.787 269 E HN 0.282 nan 8.360 nan 0.000 0.473 270 V N 3.261 123.089 119.914 -0.143 0.000 2.384 270 V HA 0.229 4.357 4.120 0.013 0.000 0.287 270 V C -2.418 173.562 176.094 -0.190 0.000 1.020 270 V CA -2.158 60.044 62.300 -0.163 0.000 0.850 270 V CB 1.220 32.887 31.823 -0.260 0.000 0.987 270 V HN -0.012 nan 8.190 nan 0.000 0.436 271 P HA 0.068 nan 4.420 nan 0.000 0.268 271 P C 0.906 178.134 177.300 -0.120 0.000 1.204 271 P CA 0.067 63.108 63.100 -0.099 0.000 0.768 271 P CB 0.754 32.419 31.700 -0.059 0.000 0.842 272 E N 4.590 124.721 120.200 -0.115 0.000 2.172 272 E HA -0.336 4.022 4.350 0.013 0.000 0.213 272 E C 1.632 178.186 176.600 -0.076 0.000 1.051 272 E CA 2.645 58.982 56.400 -0.105 0.000 0.860 272 E CB -0.828 28.828 29.700 -0.072 0.000 0.755 272 E HN 0.466 nan 8.360 nan 0.000 0.462 273 A N -0.393 122.395 122.820 -0.054 0.000 2.066 273 A HA -0.082 4.245 4.320 0.013 0.000 0.218 273 A C 1.728 179.297 177.584 -0.025 0.000 1.157 273 A CA 1.435 53.452 52.037 -0.033 0.000 0.670 273 A CB -0.419 18.566 19.000 -0.026 0.000 0.804 273 A HN 0.394 nan 8.150 nan 0.000 0.453 274 N N -0.228 118.451 118.700 -0.035 0.000 2.415 274 N HA 0.028 4.776 4.740 0.013 0.000 0.176 274 N C 0.252 175.768 175.510 0.010 0.000 1.042 274 N CA 0.121 53.164 53.050 -0.012 0.000 0.902 274 N CB 0.017 38.495 38.487 -0.014 0.000 0.986 274 N HN 0.397 nan 8.380 nan 0.000 0.447 275 R N 0.915 121.396 120.500 -0.032 0.000 2.522 275 R HA 0.189 4.537 4.340 0.013 0.000 0.284 275 R C -0.830 175.547 176.300 0.129 0.000 1.032 275 R CA -0.068 56.047 56.100 0.025 0.000 1.049 275 R CB 0.412 30.622 30.300 -0.150 0.000 0.956 275 R HN 0.024 nan 8.270 nan 0.000 0.422 276 L N 2.735 124.098 121.223 0.233 0.000 2.516 276 L HA 0.265 4.613 4.340 0.013 0.000 0.267 276 L C -1.227 175.672 176.870 0.048 0.000 0.957 276 L CA -0.198 54.711 54.840 0.115 0.000 0.860 276 L CB 1.959 44.057 42.059 0.066 0.000 1.265 276 L HN 0.686 nan 8.230 nan 0.000 0.403 277 N N 3.185 121.849 118.700 -0.061 0.000 2.479 277 N HA 0.641 5.389 4.740 0.013 0.000 0.261 277 N C -1.028 174.334 175.510 -0.247 0.000 0.979 277 N CA -0.021 52.840 53.050 -0.315 0.000 0.930 277 N CB 1.082 39.375 38.487 -0.324 0.000 1.172 277 N HN 0.719 nan 8.380 nan 0.000 0.499 278 T N 1.034 115.430 114.554 -0.263 0.000 2.618 278 T HA 0.502 4.859 4.350 0.013 0.000 0.293 278 T C -1.306 173.290 174.700 -0.174 0.000 1.093 278 T CA -0.566 61.434 62.100 -0.167 0.000 1.061 278 T CB 1.042 69.849 68.868 -0.101 0.000 1.498 278 T HN 0.334 nan 8.240 nan 0.000 0.494 279 R N -0.307 120.120 120.500 -0.121 0.000 2.893 279 R HA 0.887 5.235 4.340 0.013 0.000 0.245 279 R C 0.137 176.383 176.300 -0.089 0.000 1.192 279 R CA -0.708 55.328 56.100 -0.107 0.000 1.077 279 R CB 0.739 30.982 30.300 -0.096 0.000 1.253 279 R HN 0.954 nan 8.270 nan 0.000 0.505 280 G N -0.176 108.574 108.800 -0.083 0.000 2.523 280 G HA2 0.381 4.349 3.960 0.013 0.000 0.291 280 G HA3 0.381 4.349 3.960 0.013 0.000 0.291 280 G C -1.382 173.471 174.900 -0.079 0.000 1.450 280 G CA -0.754 44.299 45.100 -0.077 0.000 0.790 280 G HN 0.271 nan 8.290 nan 0.000 0.496 281 I N 0.904 121.424 120.570 -0.083 0.000 2.321 281 I HA 0.333 4.511 4.170 0.013 0.000 0.291 281 I C 0.448 176.517 176.117 -0.080 0.000 0.998 281 I CA -0.616 60.635 61.300 -0.082 0.000 1.227 281 I CB 1.276 39.226 38.000 -0.084 0.000 1.368 281 I HN 0.679 nan 8.210 nan 0.000 0.466 282 E N 5.611 125.777 120.200 -0.057 0.000 2.265 282 E HA 0.185 4.542 4.350 0.013 0.000 0.272 282 E C 0.445 177.012 176.600 -0.055 0.000 1.067 282 E CA -0.208 56.167 56.400 -0.042 0.000 0.900 282 E CB 1.179 30.876 29.700 -0.004 0.000 1.017 282 E HN 0.605 nan 8.360 nan 0.000 0.431 283 V N 1.387 121.232 119.914 -0.115 0.000 3.643 283 V HA 0.496 4.623 4.120 0.013 0.000 0.280 283 V C 0.562 176.656 176.094 -0.001 0.000 1.351 283 V CA 0.405 62.624 62.300 -0.136 0.000 1.073 283 V CB 0.424 32.029 31.823 -0.364 0.000 0.863 283 V HN 0.546 nan 8.190 nan 0.000 0.436 284 G N -0.046 108.805 108.800 0.084 0.000 2.673 284 G HA2 0.594 4.561 3.960 0.013 0.000 0.292 284 G HA3 0.594 4.561 3.960 0.013 0.000 0.292 284 G C -1.991 173.141 174.900 0.387 0.000 1.450 284 G CA -0.504 44.774 45.100 0.298 0.000 0.837 284 G HN 0.362 nan 8.290 nan 0.000 0.505 285 Q N -0.185 119.873 119.800 0.430 0.000 2.309 285 Q HA 0.631 4.979 4.340 0.013 0.000 0.273 285 Q C -1.046 175.170 176.000 0.359 0.000 1.040 285 Q CA -0.950 55.084 55.803 0.386 0.000 0.834 285 Q CB 2.159 31.034 28.738 0.229 0.000 1.345 285 Q HN 0.892 nan 8.270 nan 0.000 0.414 286 I N 0.425 121.215 120.570 0.367 0.000 2.441 286 I HA 0.811 4.988 4.170 0.013 0.000 0.295 286 I C -1.468 174.989 176.117 0.567 0.000 0.994 286 I CA -0.924 60.553 61.300 0.296 0.000 1.144 286 I CB 1.507 39.502 38.000 -0.008 0.000 1.314 286 I HN 0.659 nan 8.210 nan 0.000 0.445 287 F N 6.182 126.266 119.950 0.224 0.000 2.623 287 F HA 0.399 4.934 4.527 0.013 0.000 0.323 287 F C -1.699 174.138 175.800 0.061 0.000 1.158 287 F CA -0.819 57.327 58.000 0.243 0.000 1.030 287 F CB 1.767 40.862 39.000 0.159 0.000 1.280 287 F HN 0.581 nan 8.300 nan 0.000 0.474 288 Y N 7.358 127.327 120.300 -0.551 0.000 2.326 288 Y HA 0.443 5.000 4.550 0.012 0.000 0.337 288 Y C -0.310 175.134 175.900 -0.760 0.000 1.023 288 Y CA -0.773 56.941 58.100 -0.643 0.000 1.143 288 Y CB 0.767 38.936 38.460 -0.485 0.000 1.183 288 Y HN 0.479 nan 8.280 nan 0.000 0.485 289 F N 3.145 122.581 119.950 -0.857 0.000 2.688 289 F HA 0.582 5.116 4.527 0.011 0.000 0.310 289 F C 1.124 176.430 175.800 -0.824 0.000 1.098 289 F CA -0.551 57.054 58.000 -0.659 0.000 1.228 289 F CB -0.462 38.468 39.000 -0.116 0.000 1.042 289 F HN 0.775 nan 8.300 nan 0.000 0.557 290 G N 2.111 110.009 108.800 -1.503 0.000 2.665 290 G HA2 -0.462 3.506 3.960 0.013 0.000 0.326 290 G HA3 -0.462 3.506 3.960 0.013 0.000 0.326 290 G C 1.147 175.768 174.900 -0.465 0.000 1.231 290 G CA 1.852 46.408 45.100 -0.907 0.000 0.992 290 G HN 0.888 nan 8.290 nan 0.000 0.549 291 T N -0.942 113.372 114.554 -0.399 0.000 3.069 291 T HA 0.344 4.702 4.350 0.013 0.000 0.252 291 T C 1.803 176.429 174.700 -0.123 0.000 1.053 291 T CA 1.279 63.234 62.100 -0.242 0.000 0.964 291 T CB 0.355 69.077 68.868 -0.243 0.000 1.005 291 T HN 0.773 nan 8.240 nan 0.000 0.532 292 K N 0.287 120.599 120.400 -0.147 0.000 2.148 292 K HA -0.269 4.058 4.320 0.013 0.000 0.213 292 K C 1.156 177.443 176.600 -0.522 0.000 1.050 292 K CA 2.241 58.319 56.287 -0.349 0.000 0.932 292 K CB -0.294 31.919 32.500 -0.480 0.000 0.717 292 K HN 0.593 nan 8.250 nan 0.000 0.462 293 Y N -0.699 119.530 120.300 -0.117 0.000 2.500 293 Y HA 0.016 4.573 4.550 0.012 0.000 0.284 293 Y C 2.678 178.548 175.900 -0.049 0.000 1.118 293 Y CA 0.627 58.651 58.100 -0.127 0.000 1.241 293 Y CB -0.098 38.241 38.460 -0.201 0.000 1.171 293 Y HN 0.188 nan 8.280 nan 0.000 0.540 294 S N -0.094 115.688 115.700 0.137 0.000 2.399 294 S HA -0.190 4.287 4.470 0.013 0.000 0.231 294 S C 1.401 176.032 174.600 0.051 0.000 1.022 294 S CA 1.648 59.913 58.200 0.108 0.000 0.983 294 S CB -0.407 62.860 63.200 0.112 0.000 0.803 294 S HN 0.305 nan 8.310 nan 0.000 0.480 295 D N 2.377 122.777 120.400 0.000 0.000 2.075 295 D HA -0.061 4.587 4.640 0.013 0.000 0.196 295 D C 2.572 178.865 176.300 -0.012 0.000 0.985 295 D CA 2.053 56.044 54.000 -0.015 0.000 0.834 295 D CB -0.737 40.033 40.800 -0.049 0.000 0.987 295 D HN 0.633 nan 8.370 nan 0.000 0.452 296 S N -0.084 115.595 115.700 -0.035 0.000 2.419 296 S HA -0.098 4.380 4.470 0.013 0.000 0.233 296 S C 1.821 176.420 174.600 -0.002 0.000 1.016 296 S CA 0.835 59.020 58.200 -0.026 0.000 0.974 296 S CB -0.274 62.895 63.200 -0.051 0.000 0.786 296 S HN 0.227 nan 8.310 nan 0.000 0.492 297 M N 0.510 120.120 119.600 0.015 0.000 2.404 297 M HA 0.318 4.806 4.480 0.013 0.000 0.271 297 M C -0.500 175.820 176.300 0.034 0.000 1.128 297 M CA -0.155 55.159 55.300 0.024 0.000 0.982 297 M CB -0.038 32.584 32.600 0.036 0.000 1.445 297 M HN 0.048 nan 8.290 nan 0.000 0.495 298 K N 1.433 121.854 120.400 0.036 0.000 3.730 298 K HA -0.165 4.162 4.320 0.013 0.000 0.276 298 K C -0.361 176.277 176.600 0.064 0.000 0.904 298 K CA 0.380 56.692 56.287 0.041 0.000 0.741 298 K CB -1.554 30.960 32.500 0.024 0.000 1.542 298 K HN 0.494 nan 8.250 nan 0.000 0.446 299 A N 2.439 125.321 122.820 0.102 0.000 2.644 299 A HA 0.408 4.735 4.320 0.013 0.000 0.343 299 A C -0.354 177.353 177.584 0.205 0.000 1.324 299 A CA -0.737 51.399 52.037 0.166 0.000 0.846 299 A CB 0.243 19.375 19.000 0.220 0.000 1.128 299 A HN 0.507 nan 8.150 nan 0.000 0.484 300 N N -0.003 118.797 118.700 0.167 0.000 2.443 300 N HA 0.670 5.417 4.740 0.013 0.000 0.293 300 N C -0.370 175.251 175.510 0.185 0.000 1.159 300 N CA -0.800 52.350 53.050 0.165 0.000 0.904 300 N CB 2.381 40.932 38.487 0.107 0.000 1.214 300 N HN 0.437 nan 8.380 nan 0.000 0.513 301 V N -2.450 117.583 119.914 0.198 0.000 3.046 301 V HA 0.600 4.727 4.120 0.013 0.000 0.316 301 V C -0.037 176.148 176.094 0.152 0.000 1.104 301 V CA -0.778 61.629 62.300 0.178 0.000 1.006 301 V CB 1.707 33.676 31.823 0.242 0.000 1.058 301 V HN 0.559 nan 8.190 nan 0.000 0.440 302 T N 2.844 117.488 114.554 0.149 0.000 2.737 302 T HA 0.540 4.898 4.350 0.013 0.000 0.296 302 T C 0.601 175.434 174.700 0.221 0.000 0.922 302 T CA 0.743 62.931 62.100 0.147 0.000 1.079 302 T CB 0.479 69.422 68.868 0.126 0.000 0.892 302 T HN 1.256 nan 8.240 nan 0.000 0.514 303 G N 4.224 113.065 108.800 0.069 0.000 2.563 303 G HA2 0.366 4.334 3.960 0.013 0.000 0.283 303 G HA3 0.366 4.334 3.960 0.013 0.000 0.283 303 G C -1.243 173.355 174.900 -0.503 0.000 1.309 303 G CA -1.158 43.847 45.100 -0.157 0.000 1.022 303 G HN 0.390 nan 8.290 nan 0.000 0.501 304 P HA -0.044 nan 4.420 nan 0.000 0.220 304 P C 0.950 178.091 177.300 -0.264 0.000 1.152 304 P CA 1.211 63.852 63.100 -0.764 0.000 0.812 304 P CB 0.050 31.337 31.700 -0.689 0.000 0.792 305 D N -0.927 119.356 120.400 -0.195 0.000 2.403 305 D HA -0.060 4.588 4.640 0.013 0.000 0.227 305 D C 1.412 177.680 176.300 -0.053 0.000 0.995 305 D CA 1.167 55.111 54.000 -0.093 0.000 0.928 305 D CB -0.591 40.167 40.800 -0.071 0.000 0.887 305 D HN 0.314 nan 8.370 nan 0.000 0.529 306 G N -0.145 108.624 108.800 -0.051 0.000 2.232 306 G HA2 -0.242 3.725 3.960 0.013 0.000 0.226 306 G HA3 -0.242 3.725 3.960 0.013 0.000 0.226 306 G C 0.391 175.298 174.900 0.011 0.000 0.996 306 G CA 0.314 45.412 45.100 -0.004 0.000 0.626 306 G HN 0.621 nan 8.290 nan 0.000 0.509 307 T N 0.548 115.103 114.554 0.001 0.000 2.940 307 T HA 0.544 4.901 4.350 0.013 0.000 0.288 307 T C -0.788 173.932 174.700 0.034 0.000 1.033 307 T CA -0.123 61.988 62.100 0.018 0.000 1.033 307 T CB 1.276 70.152 68.868 0.012 0.000 1.079 307 T HN 0.090 nan 8.240 nan 0.000 0.496 308 D N 1.524 121.950 120.400 0.043 0.000 2.424 308 D HA 0.553 5.201 4.640 0.013 0.000 0.244 308 D C -0.496 175.843 176.300 0.064 0.000 1.134 308 D CA 0.653 54.688 54.000 0.059 0.000 0.881 308 D CB 0.850 41.680 40.800 0.051 0.000 1.191 308 D HN 0.748 nan 8.370 nan 0.000 0.445 309 A N 3.031 125.905 122.820 0.089 0.000 2.589 309 A HA 0.592 4.919 4.320 0.013 0.000 0.296 309 A C -2.839 174.828 177.584 0.138 0.000 1.062 309 A CA -1.405 50.693 52.037 0.102 0.000 0.686 309 A CB 1.375 20.435 19.000 0.099 0.000 1.282 309 A HN 0.309 nan 8.150 nan 0.000 0.404 310 P HA 0.376 nan 4.420 nan 0.000 0.268 310 P C -0.003 177.416 177.300 0.199 0.000 1.205 310 P CA -0.049 63.135 63.100 0.141 0.000 0.771 310 P CB 0.101 31.848 31.700 0.079 0.000 0.858 311 I N -0.117 120.585 120.570 0.220 0.000 2.882 311 I HA 0.191 4.369 4.170 0.013 0.000 0.286 311 I C 0.180 176.428 176.117 0.218 0.000 1.139 311 I CA 0.097 61.557 61.300 0.266 0.000 1.379 311 I CB -0.140 38.008 38.000 0.247 0.000 1.410 311 I HN 0.329 nan 8.210 nan 0.000 0.594 312 H N 2.779 121.918 119.070 0.116 0.000 2.467 312 H HA 0.619 5.181 4.556 0.011 0.000 0.326 312 H C -0.041 175.269 175.328 -0.030 0.000 1.094 312 H CA -0.433 55.657 56.048 0.071 0.000 1.253 312 H CB 1.661 31.527 29.762 0.172 0.000 1.439 312 H HN 0.969 nan 8.280 nan 0.000 0.479 313 G N 0.976 109.670 108.800 -0.176 0.000 2.537 313 G HA2 0.571 4.539 3.960 0.013 0.000 0.308 313 G HA3 0.571 4.539 3.960 0.013 0.000 0.308 313 G C -0.755 173.480 174.900 -1.108 0.000 1.237 313 G CA -0.713 44.097 45.100 -0.483 0.000 0.968 313 G HN 0.680 nan 8.290 nan 0.000 0.481 314 G N -0.838 107.373 108.800 -0.981 0.000 2.659 314 G HA2 0.658 4.625 3.960 0.013 0.000 0.296 314 G HA3 0.658 4.625 3.960 0.013 0.000 0.296 314 G C -0.607 173.724 174.900 -0.948 0.000 1.369 314 G CA -0.003 44.463 45.100 -1.057 0.000 0.937 314 G HN 1.319 nan 8.290 nan 0.000 0.485 315 S N -0.436 114.808 115.700 -0.759 0.000 2.513 315 S HA 0.806 5.284 4.470 0.013 0.000 0.299 315 S C -1.527 172.565 174.600 -0.846 0.000 1.087 315 S CA -0.801 57.087 58.200 -0.521 0.000 1.012 315 S CB 1.550 64.864 63.200 0.190 0.000 1.044 315 S HN 0.592 nan 8.310 nan 0.000 0.485 316 Y N 0.377 120.616 120.300 -0.101 0.000 2.322 316 Y HA 0.658 5.215 4.550 0.012 0.000 0.324 316 Y C 0.454 176.389 175.900 0.058 0.000 1.027 316 Y CA -0.851 57.217 58.100 -0.053 0.000 1.179 316 Y CB 1.981 40.306 38.460 -0.225 0.000 1.136 316 Y HN 1.050 nan 8.280 nan 0.000 0.449 317 G N 1.724 110.693 108.800 0.282 0.000 2.470 317 G HA2 0.614 4.581 3.960 0.013 0.000 0.320 317 G HA3 0.614 4.581 3.960 0.013 0.000 0.320 317 G C -1.619 173.425 174.900 0.240 0.000 1.245 317 G CA -0.849 44.389 45.100 0.230 0.000 0.935 317 G HN 0.404 nan 8.290 nan 0.000 0.476 318 V N 1.547 121.515 119.914 0.090 0.000 2.448 318 V HA 0.589 4.717 4.120 0.013 0.000 0.295 318 V C 0.891 177.013 176.094 0.048 0.000 1.025 318 V CA -0.610 61.684 62.300 -0.010 0.000 0.859 318 V CB 1.800 33.445 31.823 -0.296 0.000 0.988 318 V HN 0.921 nan 8.190 nan 0.000 0.431 319 G N 3.557 112.413 108.800 0.092 0.000 2.690 319 G HA2 0.310 4.277 3.960 0.013 0.000 0.294 319 G HA3 0.310 4.277 3.960 0.013 0.000 0.294 319 G C 0.892 175.829 174.900 0.063 0.000 0.793 319 G CA -0.118 45.041 45.100 0.098 0.000 1.818 319 G HN 0.576 nan 8.290 nan 0.000 0.515 320 V N 2.576 122.492 119.914 0.003 0.000 2.261 320 V HA -0.240 3.888 4.120 0.013 0.000 0.246 320 V C 3.092 179.170 176.094 -0.027 0.000 1.047 320 V CA 2.647 64.908 62.300 -0.065 0.000 1.015 320 V CB -0.547 31.168 31.823 -0.180 0.000 0.642 320 V HN 0.793 nan 8.190 nan 0.000 0.446 321 S N 0.689 116.395 115.700 0.009 0.000 2.387 321 S HA -0.245 4.233 4.470 0.013 0.000 0.226 321 S C 2.073 176.831 174.600 0.263 0.000 1.026 321 S CA 1.397 59.704 58.200 0.180 0.000 0.972 321 S CB -0.603 62.815 63.200 0.363 0.000 0.814 321 S HN 0.567 nan 8.310 nan 0.000 0.477 322 R N 1.083 121.689 120.500 0.176 0.000 2.139 322 R HA 0.006 4.354 4.340 0.013 0.000 0.243 322 R C 2.171 178.534 176.300 0.106 0.000 1.145 322 R CA 1.360 57.525 56.100 0.108 0.000 0.976 322 R CB -0.590 29.731 30.300 0.035 0.000 0.866 322 R HN 0.474 nan 8.270 nan 0.000 0.449 323 L N 0.471 121.761 121.223 0.112 0.000 2.265 323 L HA -0.178 4.170 4.340 0.013 0.000 0.215 323 L C 1.965 178.933 176.870 0.164 0.000 1.117 323 L CA 0.645 55.555 54.840 0.116 0.000 0.782 323 L CB -0.123 42.002 42.059 0.110 0.000 0.914 323 L HN 0.245 nan 8.230 nan 0.000 0.441 324 L N -0.948 120.402 121.223 0.212 0.000 2.156 324 L HA -0.061 4.287 4.340 0.013 0.000 0.208 324 L C 2.508 179.528 176.870 0.249 0.000 1.095 324 L CA 1.607 56.633 54.840 0.309 0.000 0.770 324 L CB -1.001 41.291 42.059 0.388 0.000 0.914 324 L HN 0.175 nan 8.230 nan 0.000 0.439 325 G N -1.128 107.765 108.800 0.155 0.000 2.394 325 G HA2 -0.178 3.790 3.960 0.013 0.000 0.214 325 G HA3 -0.178 3.790 3.960 0.013 0.000 0.214 325 G C 1.740 176.666 174.900 0.042 0.000 1.176 325 G CA 0.674 45.818 45.100 0.074 0.000 0.786 325 G HN 0.442 nan 8.290 nan 0.000 0.533 326 A N 0.795 123.643 122.820 0.048 0.000 1.902 326 A HA 0.040 4.367 4.320 0.013 0.000 0.217 326 A C 2.397 180.007 177.584 0.043 0.000 1.181 326 A CA 1.290 53.339 52.037 0.020 0.000 0.623 326 A CB -0.359 18.643 19.000 0.004 0.000 0.818 326 A HN 0.379 nan 8.150 nan 0.000 0.443 327 I N -0.343 120.288 120.570 0.102 0.000 2.179 327 I HA -0.250 3.928 4.170 0.013 0.000 0.242 327 I C 2.294 178.430 176.117 0.032 0.000 1.088 327 I CA 1.321 62.696 61.300 0.125 0.000 1.357 327 I CB -0.348 37.824 38.000 0.286 0.000 1.051 327 I HN 0.302 nan 8.210 nan 0.000 0.409 328 I N 0.347 120.903 120.570 -0.024 0.000 2.226 328 I HA -0.241 3.937 4.170 0.013 0.000 0.245 328 I C 2.579 178.686 176.117 -0.016 0.000 1.100 328 I CA 1.128 62.339 61.300 -0.147 0.000 1.374 328 I CB -0.508 37.377 38.000 -0.192 0.000 1.057 328 I HN 0.231 nan 8.210 nan 0.000 0.413 329 E N 1.156 121.350 120.200 -0.009 0.000 2.070 329 E HA -0.257 4.101 4.350 0.013 0.000 0.197 329 E C 2.280 178.979 176.600 0.164 0.000 1.004 329 E CA 1.843 58.269 56.400 0.043 0.000 0.805 329 E CB -0.318 29.369 29.700 -0.021 0.000 0.744 329 E HN 0.547 nan 8.360 nan 0.000 0.451 330 A N -0.171 122.689 122.820 0.066 0.000 2.072 330 A HA -0.039 4.289 4.320 0.013 0.000 0.216 330 A C 1.439 179.016 177.584 -0.012 0.000 1.156 330 A CA 0.450 52.501 52.037 0.022 0.000 0.701 330 A CB 0.239 19.245 19.000 0.010 0.000 0.816 330 A HN 0.258 nan 8.150 nan 0.000 0.458 331 C N 1.816 121.119 119.300 0.005 0.000 3.169 331 C HA 0.585 5.052 4.460 0.013 0.000 0.232 331 C C -0.438 174.506 174.990 -0.076 0.000 1.316 331 C CA -0.716 58.264 59.018 -0.063 0.000 1.545 331 C CB -1.429 26.276 27.740 -0.059 0.000 1.785 331 C HN 0.662 nan 8.230 nan 0.000 0.454 332 H N -0.241 118.741 119.070 -0.147 0.000 3.017 332 H HA 0.771 5.334 4.556 0.013 0.000 0.346 332 H C -1.711 173.554 175.328 -0.106 0.000 1.286 332 H CA -0.524 55.431 56.048 -0.154 0.000 1.120 332 H CB 1.621 31.289 29.762 -0.156 0.000 1.860 332 H HN 0.382 nan 8.280 nan 0.000 0.542 333 D N -0.586 119.770 120.400 -0.073 0.000 2.904 333 D HA 0.121 4.769 4.640 0.013 0.000 0.290 333 D C 0.230 176.566 176.300 0.060 0.000 1.180 333 D CA -0.532 53.416 54.000 -0.087 0.000 1.065 333 D CB 0.351 41.094 40.800 -0.094 0.000 1.386 333 D HN 0.397 nan 8.370 nan 0.000 0.599 334 D N -0.933 119.477 120.400 0.018 0.000 2.264 334 D HA -0.063 4.585 4.640 0.013 0.000 0.208 334 D C 0.656 176.968 176.300 0.020 0.000 0.966 334 D CA 0.848 54.865 54.000 0.028 0.000 0.864 334 D CB -0.136 40.668 40.800 0.007 0.000 0.933 334 D HN 0.405 nan 8.370 nan 0.000 0.499 335 N N -0.155 118.551 118.700 0.010 0.000 2.412 335 N HA 0.176 4.924 4.740 0.013 0.000 0.184 335 N C 1.104 176.620 175.510 0.010 0.000 1.101 335 N CA 0.130 53.186 53.050 0.011 0.000 0.881 335 N CB 1.122 39.614 38.487 0.009 0.000 0.969 335 N HN 0.096 nan 8.380 nan 0.000 0.459 336 G N 0.753 109.557 108.800 0.007 0.000 2.240 336 G HA2 -0.022 3.946 3.960 0.013 0.000 0.199 336 G HA3 -0.022 3.946 3.960 0.013 0.000 0.199 336 G C -1.354 173.517 174.900 -0.048 0.000 1.342 336 G CA -0.950 44.141 45.100 -0.016 0.000 1.145 336 G HN -0.005 nan 8.290 nan 0.000 0.477 337 I N 1.209 121.700 120.570 -0.131 0.000 2.532 337 I HA 0.516 4.694 4.170 0.013 0.000 0.292 337 I C 0.055 175.999 176.117 -0.290 0.000 1.014 337 I CA -0.473 60.638 61.300 -0.315 0.000 1.340 337 I CB 1.361 38.984 38.000 -0.627 0.000 1.422 337 I HN 0.311 nan 8.210 nan 0.000 0.528 338 I N 4.417 124.799 120.570 -0.313 0.000 2.502 338 I HA 0.196 4.374 4.170 0.013 0.000 0.276 338 I C -0.967 175.059 176.117 -0.153 0.000 1.057 338 I CA -0.356 60.831 61.300 -0.188 0.000 1.163 338 I CB 0.389 38.316 38.000 -0.120 0.000 1.288 338 I HN 0.500 nan 8.210 nan 0.000 0.479 339 W N 7.184 128.499 121.300 0.025 0.000 2.308 339 W HA 0.229 4.897 4.660 0.013 0.000 0.324 339 W C -1.966 174.559 176.519 0.010 0.000 1.387 339 W CA -1.496 55.869 57.345 0.032 0.000 1.250 339 W CB 0.130 29.621 29.460 0.052 0.000 1.257 339 W HN 0.197 nan 8.180 nan 0.000 0.554 340 P HA -0.112 nan 4.420 nan 0.000 0.269 340 P C 0.655 178.060 177.300 0.176 0.000 1.209 340 P CA 0.206 63.413 63.100 0.178 0.000 0.776 340 P CB 0.657 32.451 31.700 0.157 0.000 0.876 341 E N 2.089 122.361 120.200 0.120 0.000 2.347 341 E HA -0.109 4.249 4.350 0.013 0.000 0.196 341 E C 1.351 177.996 176.600 0.075 0.000 1.008 341 E CA 0.769 57.239 56.400 0.116 0.000 0.852 341 E CB -0.402 29.379 29.700 0.135 0.000 0.783 341 E HN 0.386 nan 8.360 nan 0.000 0.505 342 A N 1.532 124.387 122.820 0.058 0.000 2.014 342 A HA -0.021 4.307 4.320 0.013 0.000 0.218 342 A C 2.254 179.820 177.584 -0.030 0.000 1.163 342 A CA 1.220 53.266 52.037 0.016 0.000 0.652 342 A CB -0.223 18.786 19.000 0.016 0.000 0.808 342 A HN 0.374 nan 8.150 nan 0.000 0.449 343 V N -4.362 115.535 119.914 -0.027 0.000 3.528 343 V HA 0.657 4.785 4.120 0.013 0.000 0.294 343 V C 0.823 176.725 176.094 -0.321 0.000 1.404 343 V CA -0.046 62.176 62.300 -0.131 0.000 1.065 343 V CB -0.794 30.998 31.823 -0.052 0.000 0.904 343 V HN 0.507 nan 8.190 nan 0.000 0.435 344 A N 2.604 125.310 122.820 -0.190 0.000 2.440 344 A HA 0.576 4.904 4.320 0.013 0.000 0.251 344 A C -0.582 176.819 177.584 -0.305 0.000 1.089 344 A CA -0.701 51.176 52.037 -0.266 0.000 0.779 344 A CB 0.119 19.159 19.000 0.066 0.000 1.022 344 A HN 0.399 nan 8.150 nan 0.000 0.492 345 P HA 0.007 nan 4.420 nan 0.000 0.223 345 P C -0.240 176.762 177.300 -0.497 0.000 1.151 345 P CA 1.179 64.070 63.100 -0.348 0.000 0.787 345 P CB 0.052 31.661 31.700 -0.152 0.000 0.788 346 F N -2.329 117.613 119.950 -0.013 0.000 2.631 346 F HA 0.431 4.966 4.527 0.013 0.000 0.308 346 F C 1.556 177.408 175.800 0.087 0.000 1.097 346 F CA -0.891 57.130 58.000 0.036 0.000 0.952 346 F CB 1.551 40.576 39.000 0.042 0.000 1.307 346 F HN -0.479 nan 8.300 nan 0.000 0.450 347 R N 0.333 121.021 120.500 0.313 0.000 2.087 347 R HA 0.280 4.628 4.340 0.013 0.000 0.216 347 R C -0.429 176.081 176.300 0.349 0.000 1.114 347 R CA 0.951 57.221 56.100 0.285 0.000 1.002 347 R CB 0.646 31.082 30.300 0.227 0.000 0.903 347 R HN 0.442 nan 8.270 nan 0.000 0.445 348 V N -1.347 118.751 119.914 0.307 0.000 2.735 348 V HA 0.493 4.621 4.120 0.013 0.000 0.310 348 V C -0.727 175.495 176.094 0.213 0.000 1.061 348 V CA -0.698 61.772 62.300 0.284 0.000 0.913 348 V CB 1.859 33.811 31.823 0.214 0.000 1.005 348 V HN 0.010 nan 8.190 nan 0.000 0.428 349 T N 5.413 120.083 114.554 0.192 0.000 2.797 349 T HA 0.666 5.023 4.350 0.013 0.000 0.279 349 T C -0.441 174.351 174.700 0.153 0.000 0.991 349 T CA -0.466 61.706 62.100 0.119 0.000 0.979 349 T CB 0.495 69.412 68.868 0.082 0.000 0.943 349 T HN 0.691 nan 8.240 nan 0.000 0.444 350 I N 5.885 126.536 120.570 0.136 0.000 2.342 350 I HA 0.328 4.505 4.170 0.013 0.000 0.291 350 I C -0.301 175.924 176.117 0.181 0.000 1.010 350 I CA -0.552 60.829 61.300 0.134 0.000 1.308 350 I CB 1.017 39.031 38.000 0.023 0.000 1.400 350 I HN 0.428 nan 8.210 nan 0.000 0.488 351 L N 6.557 127.889 121.223 0.180 0.000 2.277 351 L HA 0.366 4.713 4.340 0.013 0.000 0.284 351 L C 0.037 176.970 176.870 0.106 0.000 1.028 351 L CA -0.525 54.392 54.840 0.128 0.000 0.835 351 L CB 0.755 42.879 42.059 0.107 0.000 1.215 351 L HN 0.546 nan 8.230 nan 0.000 0.425 352 N N 4.074 122.848 118.700 0.122 0.000 2.411 352 N HA 0.205 4.952 4.740 0.013 0.000 0.259 352 N C 0.343 175.857 175.510 0.007 0.000 1.103 352 N CA -0.092 53.019 53.050 0.102 0.000 0.954 352 N CB 1.263 39.884 38.487 0.223 0.000 1.085 352 N HN 0.617 nan 8.380 nan 0.000 0.485 353 L N 1.856 123.076 121.223 -0.005 0.000 2.592 353 L HA 0.206 4.554 4.340 0.013 0.000 0.227 353 L C 0.497 177.344 176.870 -0.038 0.000 1.127 353 L CA 0.247 55.052 54.840 -0.060 0.000 0.884 353 L CB -0.031 42.012 42.059 -0.027 0.000 1.065 353 L HN 0.367 nan 8.230 nan 0.000 0.457 354 K N 0.778 121.173 120.400 -0.009 0.000 2.701 354 K HA 0.219 4.547 4.320 0.013 0.000 0.212 354 K C -0.574 176.027 176.600 0.002 0.000 1.035 354 K CA -0.369 55.913 56.287 -0.007 0.000 1.048 354 K CB 0.801 33.303 32.500 0.004 0.000 1.234 354 K HN -0.229 nan 8.250 nan 0.000 0.540 355 Q N 1.669 121.463 119.800 -0.010 0.000 2.286 355 Q HA 0.369 4.717 4.340 0.013 0.000 0.267 355 Q C 0.977 176.976 176.000 -0.001 0.000 1.028 355 Q CA 1.983 57.785 55.803 -0.003 0.000 0.901 355 Q CB 0.839 29.559 28.738 -0.030 0.000 1.183 355 Q HN 0.815 nan 8.270 nan 0.000 0.392 356 G N 3.554 112.362 108.800 0.012 0.000 2.254 356 G HA2 -0.292 3.676 3.960 0.013 0.000 0.225 356 G HA3 -0.292 3.676 3.960 0.013 0.000 0.225 356 G C -0.108 174.800 174.900 0.014 0.000 1.003 356 G CA -0.088 45.018 45.100 0.010 0.000 0.622 356 G HN 0.738 nan 8.290 nan 0.000 0.507 357 D N 1.534 121.943 120.400 0.015 0.000 2.479 357 D HA 0.502 5.150 4.640 0.013 0.000 0.257 357 D C 1.693 178.005 176.300 0.021 0.000 1.230 357 D CA 1.217 55.226 54.000 0.016 0.000 0.912 357 D CB 0.615 41.425 40.800 0.015 0.000 1.130 357 D HN 0.745 nan 8.370 nan 0.000 0.515 358 A N 4.491 127.321 122.820 0.017 0.000 1.927 358 A HA -0.183 4.144 4.320 0.013 0.000 0.220 358 A C 2.196 179.791 177.584 0.019 0.000 1.185 358 A CA 2.246 54.294 52.037 0.019 0.000 0.639 358 A CB -0.932 18.076 19.000 0.015 0.000 0.820 358 A HN 0.723 nan 8.150 nan 0.000 0.451 359 A N -0.920 121.909 122.820 0.016 0.000 1.930 359 A HA -0.042 4.285 4.320 0.013 0.000 0.217 359 A C 2.433 180.025 177.584 0.013 0.000 1.175 359 A CA 2.459 54.504 52.037 0.013 0.000 0.627 359 A CB -1.109 17.898 19.000 0.012 0.000 0.815 359 A HN 0.839 nan 8.150 nan 0.000 0.443 360 T N -3.134 111.431 114.554 0.017 0.000 3.009 360 T HA -0.035 4.322 4.350 0.013 0.000 0.258 360 T C 1.276 175.986 174.700 0.017 0.000 1.063 360 T CA 1.167 63.276 62.100 0.016 0.000 1.139 360 T CB -0.335 68.547 68.868 0.023 0.000 0.890 360 T HN 0.254 nan 8.240 nan 0.000 0.471 361 D N 2.526 122.951 120.400 0.041 0.000 2.103 361 D HA -0.055 4.592 4.640 0.013 0.000 0.190 361 D C 2.510 178.827 176.300 0.028 0.000 0.997 361 D CA 1.844 55.885 54.000 0.068 0.000 0.833 361 D CB -0.896 39.948 40.800 0.074 0.000 0.961 361 D HN 0.552 nan 8.370 nan 0.000 0.447 362 A N 0.813 123.645 122.820 0.020 0.000 1.927 362 A HA -0.184 4.143 4.320 0.013 0.000 0.220 362 A C 2.292 179.867 177.584 -0.015 0.000 1.185 362 A CA 2.943 54.985 52.037 0.009 0.000 0.639 362 A CB -0.919 18.087 19.000 0.010 0.000 0.820 362 A HN 0.282 nan 8.150 nan 0.000 0.451 363 A N -1.508 121.296 122.820 -0.026 0.000 1.929 363 A HA -0.066 4.262 4.320 0.013 0.000 0.216 363 A C 2.304 179.832 177.584 -0.093 0.000 1.176 363 A CA 1.464 53.476 52.037 -0.043 0.000 0.628 363 A CB -1.140 17.843 19.000 -0.028 0.000 0.816 363 A HN 0.607 nan 8.150 nan 0.000 0.444 364 C N -0.154 119.052 119.300 -0.158 0.000 2.436 364 C HA -0.104 4.363 4.460 0.013 0.000 0.277 364 C C 2.411 177.170 174.990 -0.385 0.000 1.241 364 C CA 1.153 59.938 59.018 -0.388 0.000 1.721 364 C CB -1.166 26.189 27.740 -0.642 0.000 2.043 364 C HN 0.635 nan 8.230 nan 0.000 0.472 365 D N 0.204 120.482 120.400 -0.205 0.000 2.087 365 D HA -0.184 4.464 4.640 0.013 0.000 0.192 365 D C 2.133 178.445 176.300 0.020 0.000 0.993 365 D CA 1.151 55.148 54.000 -0.006 0.000 0.828 365 D CB -0.861 39.978 40.800 0.066 0.000 0.968 365 D HN 0.520 nan 8.370 nan 0.000 0.448 366 Q N 0.450 120.241 119.800 -0.014 0.000 2.065 366 Q HA -0.229 4.118 4.340 0.013 0.000 0.213 366 Q C 2.368 178.351 176.000 -0.029 0.000 1.012 366 Q CA 1.457 57.249 55.803 -0.020 0.000 0.876 366 Q CB -0.634 28.089 28.738 -0.025 0.000 0.954 366 Q HN 0.360 nan 8.270 nan 0.000 0.413 367 L N -0.453 120.742 121.223 -0.046 0.000 2.056 367 L HA -0.202 4.146 4.340 0.013 0.000 0.207 367 L C 2.574 179.441 176.870 -0.006 0.000 1.078 367 L CA 1.440 56.255 54.840 -0.042 0.000 0.749 367 L CB -0.661 41.360 42.059 -0.064 0.000 0.901 367 L HN 0.323 nan 8.230 nan 0.000 0.433 368 Y N 1.196 121.404 120.300 -0.153 0.000 2.030 368 Y HA -0.326 4.232 4.550 0.013 0.000 0.274 368 Y C 2.791 178.642 175.900 -0.082 0.000 1.153 368 Y CA 1.710 59.750 58.100 -0.100 0.000 1.115 368 Y CB -0.416 37.989 38.460 -0.092 0.000 0.969 368 Y HN -0.007 nan 8.280 nan 0.000 0.488 369 R N 0.076 120.486 120.500 -0.150 0.000 2.117 369 R HA -0.201 4.146 4.340 0.013 0.000 0.243 369 R C 2.199 178.378 176.300 -0.203 0.000 1.143 369 R CA 1.950 57.900 56.100 -0.250 0.000 0.968 369 R CB -0.408 29.831 30.300 -0.100 0.000 0.863 369 R HN 0.539 nan 8.270 nan 0.000 0.444 370 E N 0.423 120.550 120.200 -0.121 0.000 2.152 370 E HA -0.094 4.264 4.350 0.013 0.000 0.192 370 E C 1.975 178.518 176.600 -0.095 0.000 0.983 370 E CA 0.685 57.029 56.400 -0.093 0.000 0.818 370 E CB 0.073 29.736 29.700 -0.062 0.000 0.758 370 E HN 0.278 nan 8.360 nan 0.000 0.467 371 L N 0.337 121.502 121.223 -0.096 0.000 2.179 371 L HA -0.105 4.243 4.340 0.013 0.000 0.208 371 L C 2.425 179.240 176.870 -0.091 0.000 1.096 371 L CA 0.417 55.215 54.840 -0.070 0.000 0.779 371 L CB -0.148 41.896 42.059 -0.026 0.000 0.922 371 L HN 0.036 nan 8.230 nan 0.000 0.443 372 S N 0.357 115.938 115.700 -0.198 0.000 2.378 372 S HA -0.277 4.201 4.470 0.013 0.000 0.221 372 S C 2.211 176.725 174.600 -0.142 0.000 1.037 372 S CA 1.575 59.628 58.200 -0.246 0.000 1.069 372 S CB -0.490 62.351 63.200 -0.599 0.000 1.006 372 S HN 0.505 nan 8.310 nan 0.000 0.423 373 A N 1.298 124.025 122.820 -0.155 0.000 2.032 373 A HA -0.156 4.172 4.320 0.013 0.000 0.221 373 A C 1.770 179.320 177.584 -0.057 0.000 1.165 373 A CA 1.482 53.462 52.037 -0.095 0.000 0.645 373 A CB -0.367 18.579 19.000 -0.090 0.000 0.807 373 A HN 0.493 nan 8.150 nan 0.000 0.453 374 K N -1.744 118.623 120.400 -0.054 0.000 2.387 374 K HA 0.288 4.616 4.320 0.013 0.000 0.198 374 K C 0.966 177.553 176.600 -0.022 0.000 1.022 374 K CA 0.529 56.794 56.287 -0.036 0.000 1.128 374 K CB 0.275 32.751 32.500 -0.040 0.000 0.853 374 K HN 0.650 nan 8.250 nan 0.000 0.523 375 G N 0.919 109.710 108.800 -0.015 0.000 2.201 375 G HA2 -0.220 3.748 3.960 0.013 0.000 0.212 375 G HA3 -0.220 3.748 3.960 0.013 0.000 0.212 375 G C 0.117 175.031 174.900 0.022 0.000 0.994 375 G CA -0.262 44.840 45.100 0.004 0.000 0.644 375 G HN 0.089 nan 8.290 nan 0.000 0.508 376 V N 2.045 121.974 119.914 0.025 0.000 2.432 376 V HA 0.422 4.549 4.120 0.013 0.000 0.275 376 V C -0.010 176.148 176.094 0.107 0.000 1.043 376 V CA -1.142 61.192 62.300 0.057 0.000 0.925 376 V CB 1.471 33.323 31.823 0.047 0.000 0.985 376 V HN 0.214 nan 8.190 nan 0.000 0.466 377 D N 3.434 123.910 120.400 0.127 0.000 2.389 377 D HA 0.206 4.854 4.640 0.013 0.000 0.263 377 D C -0.272 176.248 176.300 0.366 0.000 1.255 377 D CA 0.555 54.677 54.000 0.203 0.000 0.914 377 D CB 1.452 42.296 40.800 0.074 0.000 1.116 377 D HN 0.361 nan 8.370 nan 0.000 0.502 378 V N 4.371 124.550 119.914 0.442 0.000 2.588 378 V HA 0.376 4.503 4.120 0.013 0.000 0.304 378 V C -1.288 174.949 176.094 0.238 0.000 1.042 378 V CA -0.888 61.617 62.300 0.342 0.000 0.877 378 V CB 2.094 34.062 31.823 0.242 0.000 0.996 378 V HN 0.293 nan 8.190 nan 0.000 0.425 379 L N 7.634 128.777 121.223 -0.134 0.000 2.296 379 L HA 0.562 4.910 4.340 0.013 0.000 0.286 379 L C -1.214 175.614 176.870 -0.070 0.000 1.023 379 L CA -0.358 54.190 54.840 -0.486 0.000 0.812 379 L CB 1.372 42.781 42.059 -1.083 0.000 1.223 379 L HN 0.730 nan 8.230 nan 0.000 0.421 380 Y N 4.670 124.820 120.300 -0.249 0.000 2.491 380 Y HA 0.315 4.873 4.550 0.013 0.000 0.334 380 Y C -0.205 175.543 175.900 -0.253 0.000 0.969 380 Y CA -1.644 56.289 58.100 -0.278 0.000 1.241 380 Y CB 0.379 38.488 38.460 -0.585 0.000 1.105 380 Y HN 0.685 nan 8.280 nan 0.000 0.503 381 D N 5.248 125.635 120.400 -0.021 0.000 2.441 381 D HA -0.024 4.623 4.640 0.013 0.000 0.243 381 D C 0.048 176.157 176.300 -0.319 0.000 1.257 381 D CA 0.217 54.119 54.000 -0.163 0.000 1.027 381 D CB 0.020 40.782 40.800 -0.063 0.000 1.084 381 D HN 0.683 nan 8.370 nan 0.000 0.514 382 D N 1.402 121.357 120.400 -0.741 0.000 2.460 382 D HA -0.029 4.619 4.640 0.013 0.000 0.229 382 D C 0.288 176.387 176.300 -0.335 0.000 1.170 382 D CA -0.405 53.134 54.000 -0.767 0.000 0.827 382 D CB -0.502 39.571 40.800 -1.212 0.000 0.973 382 D HN 0.208 nan 8.370 nan 0.000 0.496 383 T N -2.849 111.572 114.554 -0.221 0.000 2.849 383 T HA 0.174 4.532 4.350 0.013 0.000 0.284 383 T C 0.349 174.987 174.700 -0.103 0.000 1.004 383 T CA -0.761 61.257 62.100 -0.137 0.000 1.021 383 T CB 1.601 70.409 68.868 -0.100 0.000 1.013 383 T HN -0.139 nan 8.240 nan 0.000 0.527 384 D N 0.538 120.892 120.400 -0.076 0.000 2.663 384 D HA 0.112 4.760 4.640 0.013 0.000 0.243 384 D C 0.318 176.582 176.300 -0.059 0.000 1.218 384 D CA -0.090 53.874 54.000 -0.059 0.000 0.846 384 D CB -0.169 40.604 40.800 -0.045 0.000 1.014 384 D HN 0.445 nan 8.370 nan 0.000 0.476 385 Q N -0.055 119.700 119.800 -0.074 0.000 2.212 385 Q HA 0.465 4.813 4.340 0.013 0.000 0.238 385 Q C -0.068 175.875 176.000 -0.096 0.000 0.955 385 Q CA -0.839 54.916 55.803 -0.080 0.000 0.906 385 Q CB 1.428 30.111 28.738 -0.092 0.000 1.215 385 Q HN 0.065 nan 8.270 nan 0.000 0.478 386 R N -0.351 120.089 120.500 -0.099 0.000 2.543 386 R HA 0.322 4.670 4.340 0.013 0.000 0.268 386 R C 0.661 176.843 176.300 -0.196 0.000 1.067 386 R CA 0.571 56.602 56.100 -0.115 0.000 1.142 386 R CB 0.589 30.842 30.300 -0.079 0.000 1.110 386 R HN 0.816 nan 8.270 nan 0.000 0.549 387 A N 1.654 124.325 122.820 -0.248 0.000 1.892 387 A HA -0.146 4.181 4.320 0.013 0.000 0.218 387 A C 2.005 179.206 177.584 -0.639 0.000 1.188 387 A CA 2.089 53.816 52.037 -0.517 0.000 0.631 387 A CB -1.461 17.299 19.000 -0.400 0.000 0.822 387 A HN 0.874 nan 8.150 nan 0.000 0.447 388 G N -1.064 107.590 108.800 -0.244 0.000 2.479 388 G HA2 0.024 3.992 3.960 0.013 0.000 0.220 388 G HA3 0.024 3.992 3.960 0.013 0.000 0.220 388 G C 1.527 176.389 174.900 -0.065 0.000 1.115 388 G CA 1.436 46.505 45.100 -0.052 0.000 0.757 388 G HN 0.842 nan 8.290 nan 0.000 0.560 389 A N 0.419 123.157 122.820 -0.135 0.000 1.943 389 A HA 0.233 4.561 4.320 0.013 0.000 0.213 389 A C 2.244 179.762 177.584 -0.110 0.000 1.181 389 A CA 1.304 53.288 52.037 -0.089 0.000 0.653 389 A CB -0.115 18.837 19.000 -0.079 0.000 0.833 389 A HN 0.294 nan 8.150 nan 0.000 0.451 390 K N -0.856 119.407 120.400 -0.229 0.000 2.147 390 K HA -0.099 4.229 4.320 0.013 0.000 0.205 390 K C 1.500 178.022 176.600 -0.130 0.000 1.049 390 K CA 1.395 57.547 56.287 -0.225 0.000 0.936 390 K CB -0.333 31.961 32.500 -0.343 0.000 0.722 390 K HN 0.468 nan 8.250 nan 0.000 0.446 391 F N 0.890 120.805 119.950 -0.059 0.000 2.163 391 F HA -0.053 4.482 4.527 0.013 0.000 0.297 391 F C 2.515 178.312 175.800 -0.005 0.000 1.094 391 F CA 0.681 58.653 58.000 -0.047 0.000 1.290 391 F CB -1.097 37.860 39.000 -0.072 0.000 1.017 391 F HN -0.013 nan 8.300 nan 0.000 0.483 392 A N -0.208 122.706 122.820 0.156 0.000 1.877 392 A HA -0.161 4.167 4.320 0.013 0.000 0.216 392 A C 2.293 179.922 177.584 0.074 0.000 1.186 392 A CA 2.331 54.426 52.037 0.097 0.000 0.620 392 A CB -1.329 17.705 19.000 0.056 0.000 0.822 392 A HN 0.343 nan 8.150 nan 0.000 0.443 393 T N 0.376 114.962 114.554 0.054 0.000 2.674 393 T HA -0.024 4.334 4.350 0.013 0.000 0.265 393 T C 2.271 177.023 174.700 0.087 0.000 1.039 393 T CA 1.707 63.840 62.100 0.055 0.000 1.150 393 T CB -0.587 68.299 68.868 0.030 0.000 0.864 393 T HN 0.611 nan 8.240 nan 0.000 0.427 394 A N 2.278 125.160 122.820 0.104 0.000 1.884 394 A HA -0.246 4.082 4.320 0.013 0.000 0.219 394 A C 2.126 179.791 177.584 0.136 0.000 1.197 394 A CA 2.150 54.270 52.037 0.138 0.000 0.637 394 A CB -0.891 18.222 19.000 0.188 0.000 0.827 394 A HN 0.393 nan 8.150 nan 0.000 0.450 395 D N -0.579 119.896 120.400 0.124 0.000 2.104 395 D HA -0.141 4.506 4.640 0.013 0.000 0.194 395 D C 1.878 178.214 176.300 0.059 0.000 0.994 395 D CA 1.503 55.553 54.000 0.084 0.000 0.830 395 D CB -0.561 40.282 40.800 0.072 0.000 0.959 395 D HN 0.349 nan 8.370 nan 0.000 0.452 396 L N 1.474 122.734 121.223 0.062 0.000 2.042 396 L HA -0.103 4.245 4.340 0.013 0.000 0.210 396 L C 2.112 179.021 176.870 0.065 0.000 1.076 396 L CA 1.432 56.299 54.840 0.046 0.000 0.749 396 L CB -0.681 41.405 42.059 0.045 0.000 0.893 396 L HN 0.177 nan 8.230 nan 0.000 0.432 397 I N -3.796 116.850 120.570 0.126 0.000 3.111 397 I HA 0.260 4.438 4.170 0.013 0.000 0.272 397 I C 1.529 177.835 176.117 0.315 0.000 1.268 397 I CA 0.774 62.210 61.300 0.227 0.000 1.467 397 I CB -0.704 37.448 38.000 0.254 0.000 1.087 397 I HN 0.406 nan 8.210 nan 0.000 0.467 398 G N 2.022 110.931 108.800 0.183 0.000 2.157 398 G HA2 -0.199 3.769 3.960 0.013 0.000 0.248 398 G HA3 -0.199 3.769 3.960 0.013 0.000 0.248 398 G C 0.115 175.204 174.900 0.315 0.000 0.979 398 G CA 0.036 45.214 45.100 0.130 0.000 0.650 398 G HN 0.332 nan 8.290 nan 0.000 0.529 399 I N 0.983 121.746 120.570 0.322 0.000 2.828 399 I HA 0.038 4.216 4.170 0.013 0.000 0.292 399 I C -0.181 176.041 176.117 0.175 0.000 1.206 399 I CA -1.574 59.900 61.300 0.290 0.000 1.420 399 I CB 0.013 38.168 38.000 0.259 0.000 1.368 399 I HN -0.081 nan 8.210 nan 0.000 0.556 400 P HA -0.153 nan 4.420 nan 0.000 0.217 400 P C -0.536 176.553 177.300 -0.351 0.000 1.151 400 P CA 1.640 64.681 63.100 -0.099 0.000 0.849 400 P CB 0.172 31.858 31.700 -0.023 0.000 0.787 401 W N -1.038 120.327 121.300 0.107 0.000 2.915 401 W HA 0.447 5.114 4.660 0.013 0.000 0.337 401 W C -0.511 176.064 176.519 0.093 0.000 1.102 401 W CA -0.632 56.759 57.345 0.077 0.000 1.224 401 W CB 1.466 30.962 29.460 0.060 0.000 1.416 401 W HN -0.297 nan 8.180 nan 0.000 0.503 402 Q N 2.922 122.920 119.800 0.330 0.000 2.375 402 Q HA 0.651 4.999 4.340 0.013 0.000 0.271 402 Q C -0.890 175.232 176.000 0.203 0.000 1.074 402 Q CA -1.010 54.959 55.803 0.276 0.000 0.808 402 Q CB 2.725 31.666 28.738 0.338 0.000 1.327 402 Q HN 0.408 nan 8.270 nan 0.000 0.441 403 I N 2.464 123.165 120.570 0.218 0.000 2.328 403 I HA 0.264 4.441 4.170 0.013 0.000 0.287 403 I C -0.409 175.880 176.117 0.285 0.000 1.012 403 I CA -0.546 60.845 61.300 0.153 0.000 1.195 403 I CB 0.666 38.722 38.000 0.093 0.000 1.350 403 I HN 0.522 nan 8.210 nan 0.000 0.464 404 H N 5.438 124.592 119.070 0.140 0.000 2.668 404 H HA 0.437 5.000 4.556 0.013 0.000 0.303 404 H C -0.720 174.677 175.328 0.114 0.000 1.074 404 H CA -0.867 55.289 56.048 0.180 0.000 1.406 404 H CB 1.604 31.504 29.762 0.230 0.000 1.442 404 H HN 0.251 nan 8.280 nan 0.000 0.482 405 V N 3.668 123.706 119.914 0.207 0.000 2.419 405 V HA 0.468 4.595 4.120 0.013 0.000 0.287 405 V C 0.359 176.505 176.094 0.087 0.000 1.017 405 V CA -0.666 61.701 62.300 0.111 0.000 0.844 405 V CB 1.488 33.344 31.823 0.054 0.000 1.011 405 V HN 0.978 nan 8.190 nan 0.000 0.429 406 G N 4.237 113.086 108.800 0.083 0.000 2.605 406 G HA2 0.652 4.620 3.960 0.013 0.000 0.296 406 G HA3 0.652 4.620 3.960 0.013 0.000 0.296 406 G C -2.348 172.580 174.900 0.046 0.000 1.304 406 G CA -1.513 43.624 45.100 0.061 0.000 0.941 406 G HN 0.439 nan 8.290 nan 0.000 0.475 407 P HA -0.177 nan 4.420 nan 0.000 0.216 407 P C 1.860 179.177 177.300 0.028 0.000 1.154 407 P CA 1.220 64.337 63.100 0.027 0.000 0.865 407 P CB 0.189 31.902 31.700 0.022 0.000 0.789 408 R N -0.871 119.650 120.500 0.034 0.000 2.103 408 R HA -0.102 4.246 4.340 0.013 0.000 0.234 408 R C 2.670 178.989 176.300 0.032 0.000 1.132 408 R CA 1.910 58.030 56.100 0.033 0.000 0.925 408 R CB -1.895 28.430 30.300 0.040 0.000 0.842 408 R HN 0.222 nan 8.270 nan 0.000 0.430 409 G N 0.870 109.694 108.800 0.040 0.000 2.422 409 G HA2 -0.196 3.772 3.960 0.013 0.000 0.218 409 G HA3 -0.196 3.772 3.960 0.013 0.000 0.218 409 G C 1.251 176.167 174.900 0.027 0.000 1.146 409 G CA 0.350 45.472 45.100 0.037 0.000 0.769 409 G HN 0.039 nan 8.290 nan 0.000 0.547 410 L N 1.140 122.378 121.223 0.026 0.000 2.291 410 L HA 0.221 4.568 4.340 0.013 0.000 0.214 410 L C 3.080 179.958 176.870 0.014 0.000 1.120 410 L CA 1.148 55.999 54.840 0.017 0.000 0.799 410 L CB -0.618 41.451 42.059 0.017 0.000 0.925 410 L HN 0.274 nan 8.230 nan 0.000 0.446 411 A N -0.989 121.840 122.820 0.016 0.000 2.015 411 A HA -0.154 4.174 4.320 0.013 0.000 0.219 411 A C 2.021 179.611 177.584 0.011 0.000 1.163 411 A CA 1.310 53.355 52.037 0.013 0.000 0.646 411 A CB -0.313 18.696 19.000 0.014 0.000 0.806 411 A HN 0.507 nan 8.150 nan 0.000 0.448 412 E N -1.222 118.986 120.200 0.012 0.000 2.474 412 E HA 0.298 4.655 4.350 0.013 0.000 0.195 412 E C 0.832 177.437 176.600 0.008 0.000 1.039 412 E CA 0.126 56.532 56.400 0.010 0.000 0.881 412 E CB 0.022 29.729 29.700 0.012 0.000 0.970 412 E HN 0.636 nan 8.360 nan 0.000 0.486 413 G N 2.377 111.181 108.800 0.008 0.000 2.323 413 G HA2 -0.326 3.642 3.960 0.013 0.000 0.292 413 G HA3 -0.326 3.642 3.960 0.013 0.000 0.292 413 G C -0.107 174.796 174.900 0.004 0.000 1.040 413 G CA 0.769 45.872 45.100 0.004 0.000 0.942 413 G HN 0.143 nan 8.290 nan 0.000 0.506 414 K N -1.406 118.999 120.400 0.009 0.000 2.400 414 K HA 0.833 5.161 4.320 0.013 0.000 0.246 414 K C 0.110 176.721 176.600 0.018 0.000 0.995 414 K CA -0.475 55.818 56.287 0.010 0.000 0.840 414 K CB 2.965 35.472 32.500 0.012 0.000 1.293 414 K HN 0.685 nan 8.250 nan 0.000 0.445 415 V N -2.409 117.516 119.914 0.017 0.000 3.206 415 V HA 0.531 4.659 4.120 0.013 0.000 0.305 415 V C -1.219 174.888 176.094 0.021 0.000 1.257 415 V CA -0.998 61.321 62.300 0.032 0.000 1.057 415 V CB 1.942 33.781 31.823 0.027 0.000 1.075 415 V HN 0.767 nan 8.190 nan 0.000 0.443 416 E N 0.573 120.790 120.200 0.029 0.000 2.202 416 E HA 0.689 5.047 4.350 0.013 0.000 0.272 416 E C -1.636 174.918 176.600 -0.077 0.000 0.951 416 E CA -0.814 55.565 56.400 -0.035 0.000 0.813 416 E CB 2.109 31.764 29.700 -0.076 0.000 1.151 416 E HN 0.688 nan 8.360 nan 0.000 0.398 417 L N 3.257 124.439 121.223 -0.068 0.000 2.343 417 L HA 0.415 4.763 4.340 0.013 0.000 0.278 417 L C -1.205 175.676 176.870 0.018 0.000 0.996 417 L CA -0.312 54.523 54.840 -0.008 0.000 0.831 417 L CB 1.093 43.148 42.059 -0.006 0.000 1.232 417 L HN 0.347 nan 8.230 nan 0.000 0.413 418 K N 4.390 124.793 120.400 0.005 0.000 2.221 418 K HA 0.533 4.861 4.320 0.013 0.000 0.258 418 K C -0.740 175.938 176.600 0.130 0.000 0.944 418 K CA -0.811 55.473 56.287 -0.005 0.000 0.823 418 K CB 1.311 33.695 32.500 -0.194 0.000 1.113 418 K HN 0.693 nan 8.250 nan 0.000 0.431 419 R N 3.091 123.580 120.500 -0.018 0.000 2.221 419 R HA 0.110 4.457 4.340 0.013 0.000 0.327 419 R C 0.969 177.120 176.300 -0.248 0.000 1.033 419 R CA -0.390 55.477 56.100 -0.389 0.000 0.887 419 R CB 0.755 30.745 30.300 -0.517 0.000 1.057 419 R HN 0.683 nan 8.270 nan 0.000 0.455 420 R N 2.515 122.866 120.500 -0.248 0.000 2.091 420 R HA -0.156 4.192 4.340 0.013 0.000 0.238 420 R C 1.572 177.785 176.300 -0.145 0.000 1.136 420 R CA 2.558 58.577 56.100 -0.135 0.000 0.959 420 R CB -0.322 29.927 30.300 -0.086 0.000 0.856 420 R HN 0.797 nan 8.270 nan 0.000 0.437 421 S N 0.039 115.618 115.700 -0.203 0.000 2.356 421 S HA -0.143 4.335 4.470 0.013 0.000 0.223 421 S C 1.262 175.791 174.600 -0.119 0.000 1.032 421 S CA 1.272 59.381 58.200 -0.152 0.000 1.005 421 S CB -0.336 62.768 63.200 -0.159 0.000 0.867 421 S HN 0.641 nan 8.310 nan 0.000 0.449 422 D N -0.889 119.438 120.400 -0.122 0.000 2.474 422 D HA 0.298 4.946 4.640 0.013 0.000 0.213 422 D C 1.374 177.631 176.300 -0.070 0.000 1.120 422 D CA 0.567 54.517 54.000 -0.084 0.000 0.836 422 D CB -0.294 40.465 40.800 -0.069 0.000 1.019 422 D HN 0.655 nan 8.370 nan 0.000 0.507 423 G N 0.450 109.201 108.800 -0.082 0.000 2.179 423 G HA2 -0.194 3.774 3.960 0.013 0.000 0.260 423 G HA3 -0.194 3.774 3.960 0.013 0.000 0.260 423 G C 0.660 175.531 174.900 -0.048 0.000 0.977 423 G CA 0.242 45.305 45.100 -0.062 0.000 0.641 423 G HN 0.889 nan 8.290 nan 0.000 0.533 424 A N 0.207 123.001 122.820 -0.044 0.000 2.603 424 A HA 0.487 4.815 4.320 0.013 0.000 0.235 424 A C 0.918 178.506 177.584 0.006 0.000 1.035 424 A CA 1.544 53.576 52.037 -0.008 0.000 0.755 424 A CB -0.045 18.965 19.000 0.015 0.000 0.954 424 A HN 1.589 nan 8.150 nan 0.000 0.511 425 R N 0.917 121.423 120.500 0.010 0.000 2.774 425 R HA 0.787 5.135 4.340 0.013 0.000 0.272 425 R C -1.026 175.282 176.300 0.013 0.000 1.000 425 R CA -0.903 55.199 56.100 0.003 0.000 0.906 425 R CB 1.528 31.797 30.300 -0.052 0.000 1.227 425 R HN 0.676 nan 8.270 nan 0.000 0.468 426 E N 1.311 121.516 120.200 0.009 0.000 2.331 426 E HA 0.318 4.676 4.350 0.013 0.000 0.275 426 E C -1.707 174.888 176.600 -0.008 0.000 0.895 426 E CA -0.853 55.552 56.400 0.008 0.000 0.753 426 E CB 1.995 31.706 29.700 0.019 0.000 1.216 426 E HN 0.563 nan 8.360 nan 0.000 0.434 427 N N 3.468 122.166 118.700 -0.004 0.000 2.417 427 N HA 0.529 5.277 4.740 0.013 0.000 0.274 427 N C -1.626 173.882 175.510 -0.004 0.000 0.987 427 N CA -0.503 52.545 53.050 -0.002 0.000 0.912 427 N CB 0.814 39.304 38.487 0.005 0.000 1.177 427 N HN 0.470 nan 8.380 nan 0.000 0.490 428 L N 0.309 121.528 121.223 -0.007 0.000 2.600 428 L HA 0.841 5.189 4.340 0.013 0.000 0.257 428 L C -0.409 176.454 176.870 -0.011 0.000 1.048 428 L CA -1.947 52.885 54.840 -0.012 0.000 0.869 428 L CB 0.061 42.106 42.059 -0.024 0.000 1.482 428 L HN 0.390 nan 8.230 nan 0.000 0.408 429 A N 0.605 123.417 122.820 -0.014 0.000 2.511 429 A HA 0.380 4.708 4.320 0.013 0.000 0.242 429 A C 1.277 178.851 177.584 -0.017 0.000 1.069 429 A CA 0.326 52.355 52.037 -0.012 0.000 0.763 429 A CB -0.215 18.777 19.000 -0.013 0.000 1.001 429 A HN 1.095 nan 8.150 nan 0.000 0.498 430 L N 4.008 125.224 121.223 -0.012 0.000 1.978 430 L HA -0.222 4.125 4.340 0.013 0.000 0.218 430 L C 2.443 179.298 176.870 -0.024 0.000 1.075 430 L CA 3.125 57.955 54.840 -0.016 0.000 0.767 430 L CB -0.683 41.369 42.059 -0.012 0.000 0.890 430 L HN 0.804 nan 8.230 nan 0.000 0.434 431 A N -1.645 121.162 122.820 -0.021 0.000 2.298 431 A HA -0.228 4.099 4.320 0.013 0.000 0.215 431 A C 1.524 179.090 177.584 -0.030 0.000 1.193 431 A CA 2.086 54.109 52.037 -0.024 0.000 0.697 431 A CB -0.757 18.232 19.000 -0.019 0.000 0.774 431 A HN 0.722 nan 8.150 nan 0.000 0.492 432 D N -2.873 117.506 120.400 -0.034 0.000 2.489 432 D HA 0.092 4.740 4.640 0.013 0.000 0.231 432 D C 1.594 177.859 176.300 -0.058 0.000 1.114 432 D CA 0.421 54.396 54.000 -0.042 0.000 0.842 432 D CB 0.153 40.931 40.800 -0.036 0.000 1.133 432 D HN 0.098 nan 8.370 nan 0.000 0.506 433 V N 0.326 120.204 119.914 -0.060 0.000 2.427 433 V HA -0.169 3.959 4.120 0.013 0.000 0.248 433 V C 2.102 178.135 176.094 -0.103 0.000 1.051 433 V CA 1.356 63.606 62.300 -0.082 0.000 1.048 433 V CB -0.116 31.668 31.823 -0.064 0.000 0.666 433 V HN 0.001 nan 8.190 nan 0.000 0.456 434 V N 0.737 120.603 119.914 -0.079 0.000 2.287 434 V HA -0.282 3.846 4.120 0.013 0.000 0.248 434 V C 2.851 178.891 176.094 -0.090 0.000 1.053 434 V CA 2.312 64.564 62.300 -0.080 0.000 1.027 434 V CB -1.325 30.462 31.823 -0.060 0.000 0.646 434 V HN 0.660 nan 8.190 nan 0.000 0.447 435 A N 0.270 123.042 122.820 -0.079 0.000 1.978 435 A HA -0.228 4.099 4.320 0.013 0.000 0.220 435 A C 2.282 179.808 177.584 -0.096 0.000 1.170 435 A CA 1.726 53.719 52.037 -0.074 0.000 0.636 435 A CB -0.416 18.549 19.000 -0.058 0.000 0.810 435 A HN 0.519 nan 8.150 nan 0.000 0.448 436 R N -0.205 120.217 120.500 -0.130 0.000 2.092 436 R HA 0.026 4.374 4.340 0.013 0.000 0.231 436 R C 1.890 178.052 176.300 -0.229 0.000 1.119 436 R CA 1.236 57.230 56.100 -0.177 0.000 0.970 436 R CB -1.020 29.144 30.300 -0.227 0.000 0.864 436 R HN 0.573 nan 8.270 nan 0.000 0.440 437 L N 0.514 121.591 121.223 -0.243 0.000 2.270 437 L HA 0.032 4.380 4.340 0.013 0.000 0.210 437 L C 1.033 177.822 176.870 -0.135 0.000 1.104 437 L CA 0.619 55.306 54.840 -0.254 0.000 0.804 437 L CB -0.349 41.566 42.059 -0.240 0.000 0.937 437 L HN 0.045 nan 8.230 nan 0.000 0.450 438 T N 0.000 114.494 114.554 -0.100 0.000 3.816 438 T HA 0.000 4.358 4.350 0.013 0.000 0.228 438 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 438 T CB 0.000 68.835 68.868 -0.054 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658