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 3kd4_1_B DATA FIRST_RESID 23 DATA SEQUENCE AASEAEYGKV SKAWTLHADG SQEYRSSXEL TLFTHTAXNS TYGESFIVYN DATA SEQUENCE PDFQTLKIHS SYTRQKDGTI VKTPDNAFVE VLPRFAADAP AYNQLKEXVV DATA SEQUENCE VHTGLELGAT IYLDYSIITK PGYYPALDIN ERLQETSPVK ECKVSISVPE DATA SEQUENCE GTPLACGLYG SPVKAVEESH DGIKEVHWTL RNIPASSREA FQPKNREASP DATA SEQUENCE HLVASTYPSG KAALATLDKR LKESQGYESK TFAQFLTDKS GNEQEKVNII DATA SEQUENCE RDHILNNLST CPIPXAXTGY TVRDIDTVLR SAYGTPLEIA QLLNVXLNAA DATA SEQUENCE GIPSEVLAVY PGHLDTDACG LAAIQTLAVK ATVDGKDQYL SASPLTNRGG DATA SEQUENCE LDKVVSLSGT SIEIETTPIQ IKESRSVAIS ADQAKDGFAI CVLPAISAGI DATA SEQUENCE DSWGXSALNS KRSNLFELPS LIREEVTYTV TPAEGXKLQT STQEQVISKP DATA SEQUENCE FGKVTRTITP RGNTIEVVRT IELNKQQFTP AEYSDVRSLI HEWTNPDNRV DATA SEQUENCE LLFSL 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.694 177.584 0.184 0.000 1.274 23 A CA 0.000 52.154 52.037 0.194 0.000 0.836 23 A CB 0.000 19.064 19.000 0.106 0.000 0.831 24 A N -0.182 122.711 122.820 0.122 0.000 1.855 24 A HA 0.428 4.750 4.320 0.003 0.000 0.213 24 A C 2.433 180.072 177.584 0.092 0.000 1.195 24 A CA 2.696 54.794 52.037 0.102 0.000 0.610 24 A CB -1.162 17.880 19.000 0.069 0.000 0.837 24 A HN 1.694 nan 8.150 nan 0.000 0.444 25 S N -0.360 115.383 115.700 0.072 0.000 2.522 25 S HA 0.024 4.496 4.470 0.003 0.000 0.227 25 S C 1.677 176.344 174.600 0.111 0.000 0.986 25 S CA 1.018 59.245 58.200 0.044 0.000 0.929 25 S CB -0.154 63.052 63.200 0.010 0.000 0.769 25 S HN 0.510 nan 8.310 nan 0.000 0.529 26 E N 0.281 120.582 120.200 0.169 0.000 2.340 26 E HA 0.395 4.747 4.350 0.003 0.000 0.194 26 E C 0.471 177.236 176.600 0.275 0.000 0.996 26 E CA 0.599 57.129 56.400 0.216 0.000 0.869 26 E CB 0.508 30.308 29.700 0.166 0.000 0.835 26 E HN 0.572 nan 8.360 nan 0.000 0.493 27 A N 0.863 123.813 122.820 0.216 0.000 2.612 27 A HA 0.567 4.889 4.320 0.003 0.000 0.293 27 A C -1.475 176.093 177.584 -0.026 0.000 1.075 27 A CA -0.597 51.384 52.037 -0.094 0.000 0.680 27 A CB 2.041 20.810 19.000 -0.384 0.000 1.279 27 A HN -0.011 nan 8.150 nan 0.000 0.411 28 E N 0.138 120.206 120.200 -0.220 0.000 2.321 28 E HA 0.490 4.842 4.350 0.003 0.000 0.281 28 E C -2.079 174.358 176.600 -0.272 0.000 0.910 28 E CA -0.437 55.906 56.400 -0.096 0.000 0.770 28 E CB 1.337 31.114 29.700 0.129 0.000 1.225 28 E HN 0.573 nan 8.360 nan 0.000 0.417 29 Y N 2.527 122.759 120.300 -0.113 0.000 2.504 29 Y HA 0.251 4.802 4.550 0.003 0.000 0.351 29 Y C 1.327 177.166 175.900 -0.101 0.000 0.988 29 Y CA 0.373 58.389 58.100 -0.139 0.000 1.239 29 Y CB 1.462 39.861 38.460 -0.102 0.000 1.128 29 Y HN 0.812 nan 8.280 nan 0.000 0.525 30 G N 3.456 112.247 108.800 -0.015 0.000 2.418 30 G HA2 -0.104 3.858 3.960 0.003 0.000 0.217 30 G HA3 -0.104 3.858 3.960 0.003 0.000 0.217 30 G C 0.237 175.135 174.900 -0.004 0.000 1.158 30 G CA 0.443 45.532 45.100 -0.019 0.000 0.771 30 G HN 0.438 nan 8.290 nan 0.000 0.545 31 K N -0.774 119.611 120.400 -0.024 0.000 2.501 31 K HA 0.578 4.899 4.320 0.003 0.000 0.252 31 K C -1.783 174.800 176.600 -0.028 0.000 0.934 31 K CA -0.619 55.651 56.287 -0.027 0.000 0.797 31 K CB 3.415 35.882 32.500 -0.056 0.000 1.270 31 K HN -0.071 nan 8.250 nan 0.000 0.431 32 V N 1.081 120.970 119.914 -0.042 0.000 2.656 32 V HA 0.494 4.616 4.120 0.003 0.000 0.307 32 V C -0.900 175.157 176.094 -0.063 0.000 1.051 32 V CA -0.693 61.561 62.300 -0.078 0.000 0.893 32 V CB 1.908 33.650 31.823 -0.135 0.000 0.999 32 V HN 0.782 nan 8.190 nan 0.000 0.426 33 S N 4.328 119.973 115.700 -0.092 0.000 2.614 33 S HA 0.694 5.165 4.470 0.003 0.000 0.288 33 S C -1.131 173.364 174.600 -0.175 0.000 1.137 33 S CA -0.716 57.428 58.200 -0.093 0.000 0.992 33 S CB 1.129 64.273 63.200 -0.094 0.000 1.026 33 S HN 0.714 nan 8.310 nan 0.000 0.486 34 K N 2.265 122.571 120.400 -0.156 0.000 2.443 34 K HA 0.775 5.096 4.320 0.003 0.000 0.252 34 K C -1.302 175.101 176.600 -0.329 0.000 0.933 34 K CA -0.782 55.287 56.287 -0.363 0.000 0.792 34 K CB 2.085 34.411 32.500 -0.290 0.000 1.185 34 K HN 0.605 nan 8.250 nan 0.000 0.425 35 A N 3.304 125.813 122.820 -0.518 0.000 2.381 35 A HA 0.558 4.880 4.320 0.003 0.000 0.299 35 A C -1.664 175.804 177.584 -0.194 0.000 1.049 35 A CA -0.718 51.209 52.037 -0.183 0.000 0.715 35 A CB 0.899 19.826 19.000 -0.122 0.000 1.222 35 A HN 0.654 nan 8.150 nan 0.000 0.428 36 W N 1.740 123.136 121.300 0.159 0.000 2.529 36 W HA 0.546 5.208 4.660 0.003 0.000 0.321 36 W C -0.743 175.826 176.519 0.083 0.000 1.047 36 W CA -0.334 57.113 57.345 0.170 0.000 1.216 36 W CB 2.543 32.099 29.460 0.159 0.000 1.357 36 W HN 0.600 nan 8.180 nan 0.000 0.489 37 T N 3.827 118.520 114.554 0.232 0.000 2.848 37 T HA 0.372 4.723 4.350 0.003 0.000 0.285 37 T C -1.064 173.593 174.700 -0.073 0.000 0.995 37 T CA -0.582 61.534 62.100 0.027 0.000 0.970 37 T CB 1.893 70.706 68.868 -0.092 0.000 0.976 37 T HN 0.191 nan 8.240 nan 0.000 0.441 38 L N 4.474 125.633 121.223 -0.108 0.000 2.296 38 L HA 0.514 4.856 4.340 0.003 0.000 0.286 38 L C -0.451 176.301 176.870 -0.198 0.000 1.023 38 L CA -0.297 54.484 54.840 -0.099 0.000 0.812 38 L CB 0.566 42.617 42.059 -0.013 0.000 1.223 38 L HN 0.633 nan 8.230 nan 0.000 0.421 39 H N 3.420 122.547 119.070 0.094 0.000 2.508 39 H HA 0.401 4.958 4.556 0.003 0.000 0.344 39 H C 0.740 176.101 175.328 0.055 0.000 1.192 39 H CA 0.030 56.121 56.048 0.071 0.000 1.290 39 H CB 1.644 31.452 29.762 0.077 0.000 1.571 39 H HN 0.811 nan 8.280 nan 0.000 0.555 40 A N 1.174 124.107 122.820 0.188 0.000 1.972 40 A HA -0.198 4.124 4.320 0.003 0.000 0.219 40 A C 1.559 179.202 177.584 0.099 0.000 1.169 40 A CA 1.839 53.939 52.037 0.105 0.000 0.635 40 A CB -0.470 18.576 19.000 0.077 0.000 0.810 40 A HN 0.773 nan 8.150 nan 0.000 0.446 41 D N -2.105 118.367 120.400 0.121 0.000 2.363 41 D HA 0.251 4.892 4.640 0.003 0.000 0.226 41 D C 1.186 177.554 176.300 0.115 0.000 1.020 41 D CA 1.041 55.101 54.000 0.100 0.000 0.892 41 D CB -0.567 40.283 40.800 0.083 0.000 0.900 41 D HN 0.791 nan 8.370 nan 0.000 0.531 42 G N 0.088 108.967 108.800 0.132 0.000 2.217 42 G HA2 -0.298 3.664 3.960 0.003 0.000 0.246 42 G HA3 -0.298 3.664 3.960 0.003 0.000 0.246 42 G C 0.460 175.471 174.900 0.184 0.000 0.990 42 G CA 0.417 45.596 45.100 0.131 0.000 0.627 42 G HN 0.857 nan 8.290 nan 0.000 0.522 43 S N -0.216 115.618 115.700 0.223 0.000 2.584 43 S HA 0.665 5.136 4.470 0.003 0.000 0.270 43 S C -0.031 174.767 174.600 0.329 0.000 1.346 43 S CA 0.393 58.759 58.200 0.277 0.000 1.018 43 S CB 1.673 65.029 63.200 0.260 0.000 0.899 43 S HN 0.665 nan 8.310 nan 0.000 0.542 44 Q N 0.010 120.010 119.800 0.334 0.000 2.495 44 Q HA 0.540 4.882 4.340 0.003 0.000 0.287 44 Q C -1.378 174.799 176.000 0.296 0.000 1.078 44 Q CA -0.723 55.248 55.803 0.280 0.000 0.793 44 Q CB 2.376 31.323 28.738 0.347 0.000 1.459 44 Q HN 0.878 nan 8.270 nan 0.000 0.422 45 E N 0.856 121.196 120.200 0.235 0.000 2.292 45 E HA 0.358 4.710 4.350 0.003 0.000 0.272 45 E C -2.046 174.690 176.600 0.228 0.000 0.881 45 E CA -0.581 55.956 56.400 0.227 0.000 0.754 45 E CB 1.560 31.375 29.700 0.192 0.000 1.201 45 E HN 0.541 nan 8.360 nan 0.000 0.425 46 Y N 3.968 124.292 120.300 0.041 0.000 2.350 46 Y HA 0.507 5.059 4.550 0.003 0.000 0.338 46 Y C -1.364 174.405 175.900 -0.218 0.000 0.961 46 Y CA -0.935 57.060 58.100 -0.175 0.000 1.100 46 Y CB 1.263 39.650 38.460 -0.122 0.000 1.179 46 Y HN 0.549 nan 8.280 nan 0.000 0.454 47 R N 4.247 124.213 120.500 -0.890 0.000 2.513 47 R HA 0.619 4.961 4.340 0.003 0.000 0.301 47 R C -1.570 174.074 176.300 -1.093 0.000 0.968 47 R CA -0.495 55.125 56.100 -0.801 0.000 0.872 47 R CB 1.368 31.433 30.300 -0.391 0.000 1.177 47 R HN 0.693 nan 8.270 nan 0.000 0.444 48 S N 2.708 117.727 115.700 -1.136 0.000 2.605 48 S HA 0.544 5.016 4.470 0.003 0.000 0.308 48 S C -0.981 173.294 174.600 -0.541 0.000 1.113 48 S CA -0.441 57.217 58.200 -0.903 0.000 1.049 48 S CB 1.137 63.741 63.200 -0.993 0.000 1.001 48 S HN 0.717 nan 8.310 nan 0.000 0.480 52 L N 2.075 123.023 121.223 -0.459 0.000 2.446 52 L HA 0.483 4.824 4.340 0.003 0.000 0.268 52 L C -1.193 175.333 176.870 -0.575 0.000 0.975 52 L CA 0.065 54.539 54.840 -0.609 0.000 0.848 52 L CB 1.950 43.552 42.059 -0.763 0.000 1.225 52 L HN 0.490 nan 8.230 nan 0.000 0.410 53 T N 6.174 120.379 114.554 -0.581 0.000 2.806 53 T HA 0.590 4.941 4.350 0.003 0.000 0.290 53 T C -0.171 174.001 174.700 -0.880 0.000 0.966 53 T CA -0.211 61.495 62.100 -0.657 0.000 1.060 53 T CB 0.677 69.165 68.868 -0.632 0.000 0.927 53 T HN 0.437 nan 8.240 nan 0.000 0.485 54 L N 3.478 124.254 121.223 -0.744 0.000 2.313 54 L HA 0.473 4.815 4.340 0.003 0.000 0.283 54 L C -0.040 176.507 176.870 -0.538 0.000 1.013 54 L CA -0.693 53.805 54.840 -0.571 0.000 0.816 54 L CB 1.210 43.086 42.059 -0.305 0.000 1.236 54 L HN 0.667 nan 8.230 nan 0.000 0.419 55 F N -0.053 119.839 119.950 -0.097 0.000 2.731 55 F HA 0.104 4.632 4.527 0.003 0.000 0.298 55 F C 1.306 177.036 175.800 -0.116 0.000 1.106 55 F CA -0.176 57.769 58.000 -0.093 0.000 1.329 55 F CB 0.594 39.549 39.000 -0.074 0.000 1.100 55 F HN 0.472 nan 8.300 nan 0.000 0.592 56 T N -4.732 109.843 114.554 0.036 0.000 2.883 56 T HA 0.315 4.667 4.350 0.003 0.000 0.296 56 T C 0.419 175.079 174.700 -0.066 0.000 1.117 56 T CA -0.509 61.559 62.100 -0.054 0.000 1.006 56 T CB 1.292 70.180 68.868 0.034 0.000 1.191 56 T HN 0.137 nan 8.240 nan 0.000 0.508 57 H N 0.128 119.228 119.070 0.051 0.000 2.456 57 H HA -0.008 4.549 4.556 0.003 0.000 0.296 57 H C 2.121 177.476 175.328 0.045 0.000 1.079 57 H CA 1.745 57.817 56.048 0.040 0.000 1.322 57 H CB -0.122 29.659 29.762 0.033 0.000 1.388 57 H HN 0.664 nan 8.280 nan 0.000 0.538 58 T N 0.753 115.396 114.554 0.149 0.000 2.665 58 T HA -0.148 4.203 4.350 0.003 0.000 0.268 58 T C 1.464 176.230 174.700 0.110 0.000 1.035 58 T CA 0.923 63.088 62.100 0.108 0.000 1.151 58 T CB -0.377 68.542 68.868 0.084 0.000 0.862 58 T HN 0.439 nan 8.240 nan 0.000 0.438 62 S N -0.070 115.675 115.700 0.074 0.000 2.652 62 S HA 0.232 4.704 4.470 0.003 0.000 0.267 62 S C 1.682 176.321 174.600 0.065 0.000 1.201 62 S CA 0.541 58.763 58.200 0.037 0.000 0.996 62 S CB 0.554 63.742 63.200 -0.020 0.000 1.054 62 S HN 0.200 nan 8.310 nan 0.000 0.561 63 T N -2.294 112.280 114.554 0.033 0.000 3.077 63 T HA -0.084 4.267 4.350 0.003 0.000 0.269 63 T C 1.207 176.038 174.700 0.217 0.000 1.146 63 T CA 0.817 63.004 62.100 0.145 0.000 1.091 63 T CB -0.855 68.097 68.868 0.140 0.000 0.892 63 T HN 0.583 nan 8.240 nan 0.000 0.533 64 Y N 2.273 122.647 120.300 0.124 0.000 2.384 64 Y HA 0.144 4.696 4.550 0.003 0.000 0.289 64 Y C 2.652 178.613 175.900 0.100 0.000 1.152 64 Y CA 0.106 58.257 58.100 0.085 0.000 1.258 64 Y CB -1.130 37.329 38.460 -0.002 0.000 0.979 64 Y HN 0.419 nan 8.280 nan 0.000 0.549 65 G N -0.841 108.101 108.800 0.237 0.000 2.559 65 G HA2 -0.051 3.911 3.960 0.003 0.000 0.216 65 G HA3 -0.051 3.911 3.960 0.003 0.000 0.216 65 G C 0.166 175.129 174.900 0.105 0.000 1.126 65 G CA 0.441 45.643 45.100 0.170 0.000 0.778 65 G HN 0.277 nan 8.290 nan 0.000 0.543 66 E N -1.024 119.200 120.200 0.040 0.000 2.369 66 E HA 0.652 5.004 4.350 0.003 0.000 0.270 66 E C -0.937 175.441 176.600 -0.369 0.000 0.909 66 E CA -0.530 55.641 56.400 -0.382 0.000 0.775 66 E CB 2.007 31.355 29.700 -0.587 0.000 1.270 66 E HN -0.020 nan 8.360 nan 0.000 0.445 67 S N 0.665 115.999 115.700 -0.610 0.000 2.532 67 S HA 0.694 5.165 4.470 0.003 0.000 0.301 67 S C -1.285 172.889 174.600 -0.710 0.000 1.083 67 S CA -0.716 57.275 58.200 -0.349 0.000 1.025 67 S CB 0.445 63.662 63.200 0.028 0.000 1.056 67 S HN 0.320 nan 8.310 nan 0.000 0.494 68 F N 1.772 121.753 119.950 0.052 0.000 2.507 68 F HA 0.584 5.113 4.527 0.003 0.000 0.328 68 F C -0.312 175.513 175.800 0.042 0.000 1.136 68 F CA -0.640 57.381 58.000 0.035 0.000 0.930 68 F CB 0.962 39.995 39.000 0.054 0.000 1.166 68 F HN 0.279 nan 8.300 nan 0.000 0.436 69 I N 4.250 124.906 120.570 0.142 0.000 2.439 69 I HA 0.403 4.574 4.170 0.003 0.000 0.283 69 I C -0.952 175.306 176.117 0.234 0.000 1.023 69 I CA -0.820 60.532 61.300 0.086 0.000 1.100 69 I CB 1.744 39.607 38.000 -0.230 0.000 1.238 69 I HN 0.225 nan 8.210 nan 0.000 0.445 70 V N 7.305 127.394 119.914 0.292 0.000 2.472 70 V HA 0.530 4.651 4.120 0.003 0.000 0.290 70 V C -0.729 175.617 176.094 0.420 0.000 1.037 70 V CA -0.369 62.114 62.300 0.306 0.000 0.908 70 V CB 1.377 33.385 31.823 0.309 0.000 0.985 70 V HN 0.667 nan 8.190 nan 0.000 0.454 71 Y N 2.263 122.659 120.300 0.161 0.000 2.689 71 Y HA 0.587 5.139 4.550 0.003 0.000 0.333 71 Y C -1.045 174.934 175.900 0.132 0.000 1.208 71 Y CA -1.778 56.420 58.100 0.163 0.000 1.055 71 Y CB 1.496 40.040 38.460 0.140 0.000 1.304 71 Y HN 0.434 nan 8.280 nan 0.000 0.455 72 N N 3.119 121.890 118.700 0.119 0.000 2.546 72 N HA 0.406 5.147 4.740 0.003 0.000 0.238 72 N C -2.257 173.265 175.510 0.020 0.000 0.984 72 N CA -2.908 50.151 53.050 0.013 0.000 0.935 72 N CB 1.448 39.978 38.487 0.071 0.000 1.122 72 N HN 0.506 nan 8.380 nan 0.000 0.510 73 P HA -0.012 nan 4.420 nan 0.000 0.234 73 P C 0.195 177.458 177.300 -0.062 0.000 1.167 73 P CA 0.623 63.744 63.100 0.035 0.000 0.763 73 P CB 0.588 32.284 31.700 -0.006 0.000 0.835 74 D N -0.836 119.498 120.400 -0.111 0.000 2.218 74 D HA -0.084 4.558 4.640 0.003 0.000 0.204 74 D C 0.993 176.889 176.300 -0.674 0.000 0.976 74 D CA 1.218 55.018 54.000 -0.333 0.000 0.853 74 D CB -0.309 40.335 40.800 -0.261 0.000 0.939 74 D HN 0.303 nan 8.370 nan 0.000 0.481 75 F N -0.573 119.209 119.950 -0.280 0.000 2.817 75 F HA 0.290 4.819 4.527 0.003 0.000 0.333 75 F C 0.488 176.151 175.800 -0.229 0.000 1.085 75 F CA -0.325 57.472 58.000 -0.338 0.000 1.170 75 F CB 0.735 39.284 39.000 -0.751 0.000 1.066 75 F HN -0.327 nan 8.300 nan 0.000 0.564 76 Q N 0.007 119.820 119.800 0.023 0.000 2.394 76 Q HA 0.597 4.939 4.340 0.003 0.000 0.273 76 Q C -0.904 175.183 176.000 0.145 0.000 1.089 76 Q CA -0.670 55.200 55.803 0.112 0.000 0.812 76 Q CB 2.770 31.627 28.738 0.198 0.000 1.353 76 Q HN -0.108 nan 8.270 nan 0.000 0.438 77 T N 1.531 116.117 114.554 0.053 0.000 2.841 77 T HA 0.454 4.806 4.350 0.003 0.000 0.283 77 T C -1.208 173.372 174.700 -0.199 0.000 1.000 77 T CA -0.616 61.456 62.100 -0.045 0.000 0.977 77 T CB 1.071 69.927 68.868 -0.021 0.000 0.979 77 T HN 0.315 nan 8.240 nan 0.000 0.446 78 L N 2.987 123.953 121.223 -0.429 0.000 2.264 78 L HA 0.668 5.010 4.340 0.003 0.000 0.289 78 L C -0.159 176.560 176.870 -0.251 0.000 1.044 78 L CA -0.375 54.201 54.840 -0.439 0.000 0.807 78 L CB 0.898 42.497 42.059 -0.766 0.000 1.192 78 L HN 0.436 nan 8.230 nan 0.000 0.425 79 K N 6.904 127.191 120.400 -0.188 0.000 2.358 79 K HA 0.579 4.901 4.320 0.003 0.000 0.260 79 K C -0.833 175.573 176.600 -0.323 0.000 0.956 79 K CA -0.537 55.596 56.287 -0.257 0.000 0.834 79 K CB 0.906 33.236 32.500 -0.283 0.000 1.102 79 K HN 0.598 nan 8.250 nan 0.000 0.431 80 I N 5.960 126.373 120.570 -0.263 0.000 2.312 80 I HA 0.277 4.449 4.170 0.003 0.000 0.291 80 I C 1.492 177.496 176.117 -0.189 0.000 1.031 80 I CA -0.268 60.940 61.300 -0.153 0.000 1.293 80 I CB 0.833 38.770 38.000 -0.105 0.000 1.403 80 I HN 0.830 nan 8.210 nan 0.000 0.484 81 H N 3.858 122.971 119.070 0.072 0.000 2.384 81 H HA 0.082 4.639 4.556 0.003 0.000 0.300 81 H C 0.570 175.951 175.328 0.089 0.000 1.057 81 H CA 0.718 56.798 56.048 0.054 0.000 1.370 81 H CB 0.619 30.402 29.762 0.035 0.000 1.417 81 H HN 0.643 nan 8.280 nan 0.000 0.527 82 S N -0.674 115.175 115.700 0.248 0.000 2.542 82 S HA 0.440 4.912 4.470 0.003 0.000 0.276 82 S C -0.879 173.883 174.600 0.269 0.000 1.148 82 S CA -0.914 57.449 58.200 0.271 0.000 0.886 82 S CB 2.890 66.292 63.200 0.336 0.000 1.109 82 S HN 0.129 nan 8.310 nan 0.000 0.458 83 S N 1.631 117.525 115.700 0.323 0.000 2.689 83 S HA 0.768 5.240 4.470 0.003 0.000 0.274 83 S C -1.484 173.307 174.600 0.318 0.000 1.176 83 S CA -0.632 57.728 58.200 0.266 0.000 1.014 83 S CB 0.240 63.654 63.200 0.356 0.000 1.071 83 S HN 1.490 nan 8.310 nan 0.000 0.478 84 Y N -0.148 120.238 120.300 0.142 0.000 2.713 84 Y HA 0.746 5.297 4.550 0.003 0.000 0.335 84 Y C -0.913 175.042 175.900 0.091 0.000 1.222 84 Y CA -1.104 57.046 58.100 0.083 0.000 1.061 84 Y CB 0.809 39.276 38.460 0.012 0.000 1.314 84 Y HN 0.283 nan 8.280 nan 0.000 0.453 85 T N 2.436 117.135 114.554 0.242 0.000 2.807 85 T HA 0.461 4.813 4.350 0.003 0.000 0.279 85 T C -0.986 173.846 174.700 0.221 0.000 0.993 85 T CA -0.772 61.420 62.100 0.154 0.000 0.970 85 T CB 1.113 70.028 68.868 0.078 0.000 0.950 85 T HN 0.691 nan 8.240 nan 0.000 0.441 86 R N 3.032 123.666 120.500 0.222 0.000 2.215 86 R HA 0.295 4.637 4.340 0.003 0.000 0.336 86 R C -0.127 176.231 176.300 0.097 0.000 0.996 86 R CA -0.497 55.703 56.100 0.167 0.000 0.847 86 R CB 0.564 30.989 30.300 0.209 0.000 1.127 86 R HN 0.660 nan 8.270 nan 0.000 0.465 87 Q N 2.465 122.300 119.800 0.059 0.000 2.382 87 Q HA 0.070 4.411 4.340 0.003 0.000 0.229 87 Q C 0.741 176.762 176.000 0.035 0.000 1.006 87 Q CA -0.329 55.495 55.803 0.035 0.000 0.916 87 Q CB 1.302 30.056 28.738 0.028 0.000 1.235 87 Q HN 0.499 nan 8.270 nan 0.000 0.512 88 K N 0.924 121.341 120.400 0.027 0.000 2.113 88 K HA -0.208 4.113 4.320 0.003 0.000 0.208 88 K C 1.057 177.674 176.600 0.029 0.000 1.047 88 K CA 1.852 58.158 56.287 0.032 0.000 0.928 88 K CB -0.019 32.501 32.500 0.033 0.000 0.716 88 K HN 0.668 nan 8.250 nan 0.000 0.446 89 D N -1.605 118.809 120.400 0.023 0.000 2.336 89 D HA 0.010 4.652 4.640 0.003 0.000 0.229 89 D C 1.000 177.307 176.300 0.012 0.000 1.061 89 D CA 0.858 54.868 54.000 0.017 0.000 0.875 89 D CB 0.349 41.157 40.800 0.014 0.000 0.904 89 D HN 0.322 nan 8.370 nan 0.000 0.525 90 G N -0.691 108.118 108.800 0.015 0.000 2.195 90 G HA2 -0.251 3.710 3.960 0.003 0.000 0.224 90 G HA3 -0.251 3.710 3.960 0.003 0.000 0.224 90 G C 0.439 175.333 174.900 -0.009 0.000 0.990 90 G CA 0.089 45.191 45.100 0.004 0.000 0.639 90 G HN 0.435 nan 8.290 nan 0.000 0.514 91 T N 2.653 117.206 114.554 -0.001 0.000 2.902 91 T HA 0.445 4.797 4.350 0.003 0.000 0.301 91 T C 0.509 175.207 174.700 -0.003 0.000 1.012 91 T CA 0.410 62.506 62.100 -0.006 0.000 1.151 91 T CB 1.084 69.955 68.868 0.004 0.000 0.946 91 T HN 0.235 nan 8.240 nan 0.000 0.542 92 I N 3.955 124.507 120.570 -0.030 0.000 2.354 92 I HA 0.307 4.478 4.170 0.003 0.000 0.292 92 I C -0.141 175.972 176.117 -0.006 0.000 0.989 92 I CA -0.774 60.502 61.300 -0.039 0.000 1.188 92 I CB 1.501 39.393 38.000 -0.180 0.000 1.342 92 I HN 0.320 nan 8.210 nan 0.000 0.457 93 V N 6.791 126.740 119.914 0.058 0.000 2.304 93 V HA 0.269 4.391 4.120 0.003 0.000 0.278 93 V C 0.406 176.569 176.094 0.115 0.000 1.018 93 V CA -0.972 61.367 62.300 0.065 0.000 0.814 93 V CB 1.353 33.212 31.823 0.060 0.000 1.021 93 V HN 0.661 nan 8.190 nan 0.000 0.440 94 K N 3.087 123.541 120.400 0.089 0.000 2.350 94 K HA 0.240 4.562 4.320 0.003 0.000 0.279 94 K C 0.195 176.875 176.600 0.134 0.000 1.027 94 K CA -0.263 56.106 56.287 0.135 0.000 0.969 94 K CB 0.608 33.154 32.500 0.078 0.000 0.954 94 K HN 0.670 nan 8.250 nan 0.000 0.474 95 T N 7.288 121.945 114.554 0.171 0.000 2.853 95 T HA 0.116 4.467 4.350 0.003 0.000 0.298 95 T C -2.136 172.674 174.700 0.185 0.000 0.978 95 T CA -0.949 61.211 62.100 0.100 0.000 1.152 95 T CB 0.548 69.410 68.868 -0.010 0.000 0.914 95 T HN 0.545 nan 8.240 nan 0.000 0.539 96 P HA 0.326 nan 4.420 nan 0.000 0.278 96 P C 0.346 177.795 177.300 0.248 0.000 1.258 96 P CA -0.571 62.614 63.100 0.142 0.000 0.811 96 P CB 0.939 32.679 31.700 0.066 0.000 1.063 97 D N 0.705 121.234 120.400 0.215 0.000 2.182 97 D HA -0.157 4.485 4.640 0.003 0.000 0.201 97 D C 1.299 177.742 176.300 0.237 0.000 0.986 97 D CA 1.489 55.636 54.000 0.245 0.000 0.847 97 D CB -0.594 40.261 40.800 0.091 0.000 0.942 97 D HN 0.517 nan 8.370 nan 0.000 0.467 98 N N 0.512 119.286 118.700 0.125 0.000 2.521 98 N HA 0.006 4.748 4.740 0.003 0.000 0.188 98 N C 1.042 176.569 175.510 0.029 0.000 1.146 98 N CA 0.632 53.725 53.050 0.072 0.000 0.893 98 N CB -0.248 38.260 38.487 0.035 0.000 0.975 98 N HN 0.035 nan 8.380 nan 0.000 0.451 99 A N -0.776 122.038 122.820 -0.010 0.000 2.275 99 A HA 0.311 4.633 4.320 0.003 0.000 0.212 99 A C -0.369 176.991 177.584 -0.373 0.000 1.201 99 A CA -0.417 51.499 52.037 -0.201 0.000 0.843 99 A CB -0.346 18.481 19.000 -0.287 0.000 0.873 99 A HN 0.182 nan 8.150 nan 0.000 0.492 100 F N -0.003 119.909 119.950 -0.063 0.000 2.388 100 F HA 0.528 5.057 4.527 0.003 0.000 0.358 100 F C -0.268 175.502 175.800 -0.050 0.000 1.122 100 F CA -0.651 57.308 58.000 -0.068 0.000 1.056 100 F CB 1.927 40.896 39.000 -0.052 0.000 1.155 100 F HN -0.181 nan 8.300 nan 0.000 0.461 101 V N 3.266 123.229 119.914 0.082 0.000 2.525 101 V HA 0.287 4.409 4.120 0.003 0.000 0.299 101 V C -0.373 175.753 176.094 0.053 0.000 1.034 101 V CA -1.021 61.309 62.300 0.050 0.000 0.863 101 V CB 1.736 33.562 31.823 0.006 0.000 0.999 101 V HN 0.638 nan 8.190 nan 0.000 0.423 102 E N 3.104 123.338 120.200 0.057 0.000 2.227 102 E HA 0.615 4.967 4.350 0.003 0.000 0.282 102 E C -0.636 175.973 176.600 0.016 0.000 1.015 102 E CA -0.271 56.159 56.400 0.051 0.000 0.823 102 E CB 2.300 32.035 29.700 0.059 0.000 1.081 102 E HN 0.644 nan 8.360 nan 0.000 0.396 103 V N 0.608 120.523 119.914 0.002 0.000 3.141 103 V HA 0.499 4.621 4.120 0.003 0.000 0.312 103 V C -0.784 175.270 176.094 -0.067 0.000 1.157 103 V CA -1.290 60.995 62.300 -0.025 0.000 1.041 103 V CB 1.591 33.407 31.823 -0.010 0.000 1.071 103 V HN 0.511 nan 8.190 nan 0.000 0.441 104 L N 3.459 124.629 121.223 -0.088 0.000 2.367 104 L HA 0.615 4.957 4.340 0.003 0.000 0.275 104 L C -2.279 174.467 176.870 -0.207 0.000 1.129 104 L CA -1.131 53.627 54.840 -0.138 0.000 0.839 104 L CB 0.363 42.354 42.059 -0.114 0.000 1.133 104 L HN 0.625 nan 8.230 nan 0.000 0.453 105 P HA 0.149 nan 4.420 nan 0.000 0.268 105 P C 0.415 177.392 177.300 -0.537 0.000 1.205 105 P CA 0.199 62.958 63.100 -0.568 0.000 0.771 105 P CB 0.406 31.385 31.700 -1.201 0.000 0.858 106 R N 3.266 123.549 120.500 -0.362 0.000 2.105 106 R HA -0.202 4.140 4.340 0.003 0.000 0.239 106 R C 1.892 178.099 176.300 -0.155 0.000 1.135 106 R CA 2.464 58.444 56.100 -0.199 0.000 0.967 106 R CB -2.345 27.888 30.300 -0.112 0.000 0.861 106 R HN 0.721 nan 8.270 nan 0.000 0.442 107 F N -0.237 119.687 119.950 -0.044 0.000 2.373 107 F HA 0.242 4.770 4.527 0.002 0.000 0.300 107 F C 1.949 177.716 175.800 -0.055 0.000 1.080 107 F CA 0.133 58.103 58.000 -0.051 0.000 1.417 107 F CB -0.625 38.341 39.000 -0.057 0.000 1.070 107 F HN 0.229 nan 8.300 nan 0.000 0.546 108 A N 0.365 123.140 122.820 -0.074 0.000 2.387 108 A HA 0.676 4.997 4.320 0.003 0.000 0.234 108 A C 1.362 178.933 177.584 -0.022 0.000 1.253 108 A CA 0.107 52.167 52.037 0.037 0.000 0.894 108 A CB -1.179 17.808 19.000 -0.022 0.000 0.963 108 A HN 0.449 nan 8.150 nan 0.000 0.508 109 A N 0.578 123.364 122.820 -0.057 0.000 2.511 109 A HA 0.403 4.725 4.320 0.003 0.000 0.242 109 A C 0.385 177.926 177.584 -0.072 0.000 1.069 109 A CA 0.441 52.440 52.037 -0.064 0.000 0.763 109 A CB -0.097 18.867 19.000 -0.060 0.000 1.001 109 A HN 0.553 nan 8.150 nan 0.000 0.498 110 D N -0.777 119.567 120.400 -0.093 0.000 2.945 110 D HA -0.182 4.459 4.640 0.003 0.000 0.225 110 D C 0.156 176.284 176.300 -0.288 0.000 1.158 110 D CA 1.614 55.527 54.000 -0.146 0.000 0.805 110 D CB -1.693 39.036 40.800 -0.117 0.000 1.098 110 D HN 1.227 nan 8.370 nan 0.000 0.426 111 A N -0.450 122.222 122.820 -0.246 0.000 3.030 111 A HA 0.556 4.877 4.320 0.003 0.000 0.335 111 A C -1.648 175.864 177.584 -0.121 0.000 1.089 111 A CA -1.038 50.785 52.037 -0.356 0.000 0.807 111 A CB 1.127 20.132 19.000 0.008 0.000 1.099 111 A HN -0.159 nan 8.150 nan 0.000 0.474 112 P HA -0.204 nan 4.420 nan 0.000 0.216 112 P C 1.738 179.049 177.300 0.019 0.000 1.150 112 P CA 2.038 65.123 63.100 -0.024 0.000 0.843 112 P CB 0.294 31.997 31.700 0.005 0.000 0.787 113 A N -2.141 120.720 122.820 0.070 0.000 2.125 113 A HA -0.166 4.155 4.320 0.003 0.000 0.219 113 A C 1.026 178.376 177.584 -0.389 0.000 1.156 113 A CA 1.309 53.235 52.037 -0.186 0.000 0.671 113 A CB -1.435 17.369 19.000 -0.326 0.000 0.794 113 A HN 0.235 nan 8.150 nan 0.000 0.459 114 Y N -0.298 120.064 120.300 0.104 0.000 2.660 114 Y HA 0.105 4.657 4.550 0.003 0.000 0.254 114 Y C 1.410 177.331 175.900 0.034 0.000 1.176 114 Y CA -0.323 57.831 58.100 0.089 0.000 1.195 114 Y CB -0.084 38.453 38.460 0.128 0.000 1.190 114 Y HN 0.527 nan 8.280 nan 0.000 0.535 115 N N 0.042 118.788 118.700 0.077 0.000 2.521 115 N HA -0.141 4.601 4.740 0.003 0.000 0.188 115 N C 1.345 176.855 175.510 -0.000 0.000 1.146 115 N CA 0.614 53.679 53.050 0.024 0.000 0.893 115 N CB -0.073 38.410 38.487 -0.006 0.000 0.975 115 N HN 0.405 nan 8.380 nan 0.000 0.451 116 Q N 0.516 120.322 119.800 0.011 0.000 2.424 116 Q HA 0.082 4.424 4.340 0.003 0.000 0.204 116 Q C 0.338 176.307 176.000 -0.051 0.000 0.933 116 Q CA 0.033 55.823 55.803 -0.021 0.000 0.929 116 Q CB -0.371 28.357 28.738 -0.018 0.000 1.037 116 Q HN 0.433 nan 8.270 nan 0.000 0.511 117 L N 2.201 123.417 121.223 -0.012 0.000 2.485 117 L HA 0.142 4.484 4.340 0.003 0.000 0.275 117 L C 0.379 177.144 176.870 -0.175 0.000 1.207 117 L CA 0.327 55.132 54.840 -0.058 0.000 0.855 117 L CB 0.277 42.372 42.059 0.060 0.000 1.114 117 L HN -0.092 nan 8.230 nan 0.000 0.485 118 K N 3.114 123.319 120.400 -0.326 0.000 2.316 118 K HA 0.499 4.820 4.320 0.003 0.000 0.251 118 K C -0.745 175.713 176.600 -0.237 0.000 0.934 118 K CA -0.597 55.470 56.287 -0.368 0.000 0.802 118 K CB 2.665 34.763 32.500 -0.669 0.000 1.171 118 K HN 0.560 nan 8.250 nan 0.000 0.426 122 V N 4.962 124.600 119.914 -0.459 0.000 2.350 122 V HA 0.426 4.548 4.120 0.003 0.000 0.276 122 V C 0.107 175.726 176.094 -0.793 0.000 1.028 122 V CA -0.672 61.241 62.300 -0.646 0.000 0.860 122 V CB 1.716 33.197 31.823 -0.569 0.000 0.990 122 V HN 0.623 nan 8.190 nan 0.000 0.453 123 V N 5.676 125.206 119.914 -0.640 0.000 2.408 123 V HA 0.231 4.353 4.120 0.003 0.000 0.267 123 V C 0.279 176.086 176.094 -0.479 0.000 1.047 123 V CA -0.590 61.417 62.300 -0.489 0.000 0.937 123 V CB 0.186 31.842 31.823 -0.278 0.000 0.999 123 V HN 0.749 nan 8.190 nan 0.000 0.472 124 H N 3.486 122.450 119.070 -0.178 0.000 2.819 124 H HA 0.301 4.859 4.556 0.003 0.000 0.303 124 H C 0.683 175.958 175.328 -0.089 0.000 1.058 124 H CA -0.017 55.951 56.048 -0.134 0.000 1.471 124 H CB 1.088 30.787 29.762 -0.104 0.000 1.480 124 H HN 0.775 nan 8.280 nan 0.000 0.517 125 T N -1.302 113.272 114.554 0.033 0.000 2.948 125 T HA 0.473 4.825 4.350 0.003 0.000 0.285 125 T C 1.203 175.927 174.700 0.041 0.000 1.019 125 T CA -0.332 61.779 62.100 0.018 0.000 1.013 125 T CB 1.691 70.556 68.868 -0.005 0.000 1.117 125 T HN 0.676 nan 8.240 nan 0.000 0.533 126 G N 0.352 109.171 108.800 0.031 0.000 2.155 126 G HA2 -0.204 3.758 3.960 0.003 0.000 0.257 126 G HA3 -0.204 3.758 3.960 0.003 0.000 0.257 126 G C 0.042 174.961 174.900 0.032 0.000 0.983 126 G CA 0.257 45.377 45.100 0.034 0.000 0.676 126 G HN 0.908 nan 8.290 nan 0.000 0.528 127 L N -0.008 121.234 121.223 0.031 0.000 2.456 127 L HA 0.555 4.896 4.340 0.003 0.000 0.272 127 L C 0.762 177.655 176.870 0.037 0.000 1.189 127 L CA 0.396 55.250 54.840 0.023 0.000 0.846 127 L CB 0.568 42.643 42.059 0.027 0.000 1.111 127 L HN 0.319 nan 8.230 nan 0.000 0.475 128 E N 2.085 122.299 120.200 0.025 0.000 2.430 128 E HA 0.377 4.729 4.350 0.003 0.000 0.279 128 E C -1.297 175.304 176.600 0.001 0.000 1.003 128 E CA -1.053 55.374 56.400 0.044 0.000 0.801 128 E CB 2.024 31.746 29.700 0.037 0.000 1.313 128 E HN 0.357 nan 8.360 nan 0.000 0.459 129 L N 1.407 122.624 121.223 -0.009 0.000 2.601 129 L HA 0.079 4.421 4.340 0.003 0.000 0.277 129 L C 1.310 178.167 176.870 -0.021 0.000 1.219 129 L CA 1.350 56.157 54.840 -0.055 0.000 0.915 129 L CB -0.369 41.643 42.059 -0.079 0.000 1.160 129 L HN 1.045 nan 8.230 nan 0.000 0.494 130 G N 2.079 110.846 108.800 -0.054 0.000 2.179 130 G HA2 -0.253 3.708 3.960 0.003 0.000 0.260 130 G HA3 -0.253 3.708 3.960 0.003 0.000 0.260 130 G C 0.418 175.249 174.900 -0.114 0.000 0.977 130 G CA 0.010 45.078 45.100 -0.054 0.000 0.641 130 G HN 0.990 nan 8.290 nan 0.000 0.533 131 A N -0.288 122.462 122.820 -0.115 0.000 2.386 131 A HA 0.681 5.002 4.320 0.003 0.000 0.248 131 A C 0.591 178.077 177.584 -0.164 0.000 1.082 131 A CA 1.230 53.214 52.037 -0.089 0.000 0.789 131 A CB 0.498 19.468 19.000 -0.050 0.000 1.025 131 A HN 0.805 nan 8.150 nan 0.000 0.490 132 T N 2.120 116.621 114.554 -0.088 0.000 2.792 132 T HA 0.481 4.833 4.350 0.003 0.000 0.280 132 T C -0.157 174.483 174.700 -0.100 0.000 0.990 132 T CA 0.011 62.022 62.100 -0.148 0.000 0.960 132 T CB 0.564 69.387 68.868 -0.076 0.000 0.939 132 T HN 0.433 nan 8.240 nan 0.000 0.439 133 I N 3.448 123.849 120.570 -0.281 0.000 2.441 133 I HA 0.271 4.442 4.170 0.003 0.000 0.287 133 I C -0.755 175.146 176.117 -0.360 0.000 1.049 133 I CA -0.433 60.672 61.300 -0.325 0.000 1.381 133 I CB 0.484 38.126 38.000 -0.596 0.000 1.409 133 I HN 0.556 nan 8.210 nan 0.000 0.523 134 Y N 6.899 126.908 120.300 -0.485 0.000 2.328 134 Y HA 0.620 5.172 4.550 0.003 0.000 0.336 134 Y C -0.507 175.167 175.900 -0.377 0.000 0.960 134 Y CA -0.797 56.979 58.100 -0.540 0.000 1.134 134 Y CB 1.638 39.427 38.460 -1.119 0.000 1.166 134 Y HN 0.345 nan 8.280 nan 0.000 0.464 135 L N 4.279 125.466 121.223 -0.059 0.000 2.464 135 L HA 0.630 4.972 4.340 0.003 0.000 0.266 135 L C -1.815 175.127 176.870 0.119 0.000 0.965 135 L CA -0.376 54.516 54.840 0.087 0.000 0.833 135 L CB 1.938 44.097 42.059 0.167 0.000 1.296 135 L HN 0.593 nan 8.230 nan 0.000 0.405 136 D N 3.522 124.030 120.400 0.181 0.000 2.736 136 D HA 0.438 5.080 4.640 0.003 0.000 0.243 136 D C -1.744 174.714 176.300 0.262 0.000 1.304 136 D CA 0.069 54.151 54.000 0.138 0.000 0.934 136 D CB 1.048 41.922 40.800 0.125 0.000 1.382 136 D HN 0.402 nan 8.370 nan 0.000 0.571 137 Y N 0.014 120.375 120.300 0.101 0.000 2.615 137 Y HA 0.814 5.365 4.550 0.003 0.000 0.341 137 Y C -1.281 174.626 175.900 0.011 0.000 1.089 137 Y CA -0.989 57.123 58.100 0.020 0.000 1.049 137 Y CB 1.363 39.804 38.460 -0.031 0.000 1.296 137 Y HN 0.081 nan 8.280 nan 0.000 0.470 138 S N 1.900 117.635 115.700 0.058 0.000 2.542 138 S HA 0.673 5.145 4.470 0.003 0.000 0.293 138 S C -1.076 173.608 174.600 0.141 0.000 1.089 138 S CA -0.772 57.450 58.200 0.037 0.000 0.961 138 S CB 1.263 64.561 63.200 0.164 0.000 1.062 138 S HN 0.593 nan 8.310 nan 0.000 0.483 139 I N 2.842 123.525 120.570 0.189 0.000 2.362 139 I HA 0.436 4.607 4.170 0.003 0.000 0.289 139 I C -1.083 175.158 176.117 0.207 0.000 0.994 139 I CA -0.483 60.943 61.300 0.209 0.000 1.158 139 I CB 1.171 39.385 38.000 0.357 0.000 1.315 139 I HN 0.441 nan 8.210 nan 0.000 0.451 140 I N 5.670 126.329 120.570 0.148 0.000 2.378 140 I HA 0.299 4.470 4.170 0.003 0.000 0.291 140 I C -0.132 176.090 176.117 0.173 0.000 0.992 140 I CA -0.075 61.325 61.300 0.168 0.000 1.154 140 I CB 1.843 39.914 38.000 0.118 0.000 1.315 140 I HN 0.453 nan 8.210 nan 0.000 0.448 141 T N 5.841 120.530 114.554 0.225 0.000 2.779 141 T HA 0.314 4.665 4.350 0.003 0.000 0.280 141 T C -0.133 174.690 174.700 0.205 0.000 0.987 141 T CA -0.909 61.315 62.100 0.207 0.000 0.966 141 T CB 1.031 70.067 68.868 0.281 0.000 0.933 141 T HN 0.557 nan 8.240 nan 0.000 0.442 142 K N 2.925 123.430 120.400 0.175 0.000 2.180 142 K HA 0.385 4.707 4.320 0.003 0.000 0.251 142 K C -2.749 173.981 176.600 0.218 0.000 1.014 142 K CA -1.527 54.867 56.287 0.178 0.000 0.913 142 K CB -0.250 32.335 32.500 0.142 0.000 1.008 142 K HN 0.155 nan 8.250 nan 0.000 0.490 143 P HA 0.031 nan 4.420 nan 0.000 0.269 143 P C 0.268 177.689 177.300 0.201 0.000 1.215 143 P CA 0.759 63.965 63.100 0.176 0.000 0.780 143 P CB 0.542 32.323 31.700 0.135 0.000 0.898 144 G N 0.164 109.060 108.800 0.160 0.000 2.141 144 G HA2 -0.331 3.631 3.960 0.003 0.000 0.242 144 G HA3 -0.331 3.631 3.960 0.003 0.000 0.242 144 G C 0.429 175.365 174.900 0.059 0.000 0.982 144 G CA 0.321 45.503 45.100 0.136 0.000 0.662 144 G HN 0.551 nan 8.290 nan 0.000 0.527 145 Y N -0.033 120.157 120.300 -0.182 0.000 2.472 145 Y HA 0.559 5.110 4.550 0.003 0.000 0.288 145 Y C 0.602 176.348 175.900 -0.256 0.000 1.154 145 Y CA -0.187 57.589 58.100 -0.540 0.000 1.238 145 Y CB 0.502 38.529 38.460 -0.722 0.000 1.287 145 Y HN 0.152 nan 8.280 nan 0.000 0.524 146 Y N 2.045 122.325 120.300 -0.033 0.000 2.328 146 Y HA 0.352 4.903 4.550 0.003 0.000 0.337 146 Y C -1.471 174.389 175.900 -0.066 0.000 1.008 146 Y CA -3.768 54.291 58.100 -0.069 0.000 1.129 146 Y CB 0.687 39.172 38.460 0.042 0.000 1.185 146 Y HN 0.061 nan 8.280 nan 0.000 0.476 147 P HA 0.047 nan 4.420 nan 0.000 0.223 147 P C -0.317 176.837 177.300 -0.243 0.000 1.151 147 P CA 1.120 64.195 63.100 -0.043 0.000 0.787 147 P CB 0.605 32.319 31.700 0.023 0.000 0.788 148 A N -1.694 120.906 122.820 -0.366 0.000 2.599 148 A HA 0.541 4.863 4.320 0.003 0.000 0.290 148 A C -1.789 175.599 177.584 -0.326 0.000 1.101 148 A CA -0.663 51.061 52.037 -0.521 0.000 0.674 148 A CB 0.210 18.403 19.000 -1.345 0.000 1.277 148 A HN -0.008 nan 8.150 nan 0.000 0.419 149 L N 1.359 122.432 121.223 -0.250 0.000 2.360 149 L HA 0.631 4.972 4.340 0.003 0.000 0.276 149 L C -0.894 175.832 176.870 -0.239 0.000 1.121 149 L CA 0.623 55.356 54.840 -0.177 0.000 0.845 149 L CB 0.477 42.483 42.059 -0.088 0.000 1.143 149 L HN 0.623 nan 8.230 nan 0.000 0.452 150 D N 5.649 125.891 120.400 -0.263 0.000 2.478 150 D HA 0.365 5.006 4.640 0.003 0.000 0.240 150 D C -1.277 174.872 176.300 -0.252 0.000 1.364 150 D CA -0.131 53.731 54.000 -0.230 0.000 0.987 150 D CB 0.719 41.364 40.800 -0.258 0.000 1.328 150 D HN 0.451 nan 8.370 nan 0.000 0.584 151 I N 2.794 123.189 120.570 -0.292 0.000 2.509 151 I HA 0.428 4.599 4.170 0.003 0.000 0.293 151 I C -0.377 175.589 176.117 -0.250 0.000 1.020 151 I CA -0.877 60.178 61.300 -0.407 0.000 1.088 151 I CB 2.043 39.564 38.000 -0.798 0.000 1.267 151 I HN 0.176 nan 8.210 nan 0.000 0.430 152 N N 4.287 122.887 118.700 -0.167 0.000 2.653 152 N HA 0.239 4.981 4.740 0.003 0.000 0.261 152 N C -1.389 174.129 175.510 0.013 0.000 1.216 152 N CA -0.383 52.627 53.050 -0.065 0.000 0.784 152 N CB 0.927 39.396 38.487 -0.030 0.000 1.327 152 N HN 0.512 nan 8.380 nan 0.000 0.539 153 E N 1.280 121.481 120.200 0.001 0.000 2.165 153 E HA 0.332 4.683 4.350 0.003 0.000 0.266 153 E C -0.763 175.791 176.600 -0.077 0.000 0.889 153 E CA -0.707 55.718 56.400 0.041 0.000 0.756 153 E CB 0.924 30.719 29.700 0.159 0.000 1.131 153 E HN 0.415 nan 8.360 nan 0.000 0.411 154 R N 4.913 125.291 120.500 -0.203 0.000 2.442 154 R HA 0.150 4.491 4.340 0.003 0.000 0.291 154 R C 0.024 176.156 176.300 -0.279 0.000 1.069 154 R CA 0.091 55.834 56.100 -0.595 0.000 1.022 154 R CB 0.361 30.418 30.300 -0.406 0.000 0.976 154 R HN 0.742 nan 8.270 nan 0.000 0.443 155 L N 2.695 123.750 121.223 -0.280 0.000 2.609 155 L HA 0.164 4.506 4.340 0.003 0.000 0.230 155 L C 0.963 177.761 176.870 -0.120 0.000 1.087 155 L CA 0.037 54.796 54.840 -0.136 0.000 0.874 155 L CB 0.080 42.087 42.059 -0.086 0.000 1.114 155 L HN 0.664 nan 8.230 nan 0.000 0.488 156 Q N 1.247 120.973 119.800 -0.123 0.000 2.293 156 Q HA 0.158 4.500 4.340 0.003 0.000 0.251 156 Q C -0.526 175.446 176.000 -0.047 0.000 0.930 156 Q CA -0.089 55.679 55.803 -0.059 0.000 0.893 156 Q CB 1.129 29.853 28.738 -0.024 0.000 1.215 156 Q HN 0.075 nan 8.270 nan 0.000 0.425 157 E N 1.192 121.389 120.200 -0.004 0.000 2.334 157 E HA 0.153 4.505 4.350 0.003 0.000 0.256 157 E C 0.565 177.245 176.600 0.134 0.000 0.958 157 E CA -0.132 56.305 56.400 0.061 0.000 0.821 157 E CB 1.234 30.963 29.700 0.048 0.000 1.269 157 E HN 0.838 nan 8.360 nan 0.000 0.413 158 T N -2.671 112.003 114.554 0.201 0.000 3.085 158 T HA 0.083 4.434 4.350 0.003 0.000 0.263 158 T C 0.764 175.604 174.700 0.233 0.000 1.127 158 T CA 0.238 62.448 62.100 0.184 0.000 1.103 158 T CB 0.077 69.034 68.868 0.149 0.000 0.921 158 T HN 0.104 nan 8.240 nan 0.000 0.510 159 S N 2.238 118.128 115.700 0.317 0.000 2.607 159 S HA 0.614 5.086 4.470 0.003 0.000 0.303 159 S C -2.802 171.939 174.600 0.235 0.000 1.086 159 S CA -1.473 56.877 58.200 0.250 0.000 0.995 159 S CB 1.832 65.139 63.200 0.178 0.000 1.084 159 S HN 0.149 nan 8.310 nan 0.000 0.507 160 P HA 0.193 nan 4.420 nan 0.000 0.269 160 P C -1.177 176.231 177.300 0.180 0.000 1.215 160 P CA -0.265 62.916 63.100 0.136 0.000 0.780 160 P CB 0.311 32.070 31.700 0.099 0.000 0.898 161 V N 3.568 123.555 119.914 0.122 0.000 2.378 161 V HA 0.205 4.327 4.120 0.003 0.000 0.288 161 V C 1.622 177.757 176.094 0.069 0.000 1.016 161 V CA -0.285 62.078 62.300 0.105 0.000 0.840 161 V CB 1.185 33.017 31.823 0.016 0.000 0.994 161 V HN 0.584 nan 8.190 nan 0.000 0.431 162 K N 3.328 123.769 120.400 0.070 0.000 2.062 162 K HA 0.059 4.381 4.320 0.003 0.000 0.205 162 K C 0.672 177.295 176.600 0.039 0.000 1.051 162 K CA 1.204 57.520 56.287 0.050 0.000 0.941 162 K CB 0.387 32.914 32.500 0.045 0.000 0.719 162 K HN 0.747 nan 8.250 nan 0.000 0.440 163 E N -0.024 120.196 120.200 0.033 0.000 2.278 163 E HA 0.170 4.522 4.350 0.003 0.000 0.272 163 E C -2.149 174.463 176.600 0.020 0.000 0.890 163 E CA -0.754 55.664 56.400 0.029 0.000 0.770 163 E CB 1.800 31.515 29.700 0.025 0.000 1.212 163 E HN 0.202 nan 8.360 nan 0.000 0.415 164 C N 5.583 124.901 119.300 0.030 0.000 2.322 164 C HA 0.551 5.013 4.460 0.003 0.000 0.324 164 C C -0.925 174.107 174.990 0.071 0.000 1.249 164 C CA -0.505 58.529 59.018 0.027 0.000 1.453 164 C CB -0.185 27.561 27.740 0.010 0.000 2.145 164 C HN 0.689 nan 8.230 nan 0.000 0.466 165 K N 4.725 125.165 120.400 0.067 0.000 2.235 165 K HA 0.690 5.012 4.320 0.003 0.000 0.266 165 K C -0.671 176.019 176.600 0.150 0.000 0.980 165 K CA -0.478 55.877 56.287 0.114 0.000 0.849 165 K CB 1.838 34.374 32.500 0.060 0.000 1.098 165 K HN 0.670 nan 8.250 nan 0.000 0.445 166 V N -0.991 119.093 119.914 0.282 0.000 2.709 166 V HA 0.721 4.842 4.120 0.003 0.000 0.308 166 V C -0.718 175.696 176.094 0.533 0.000 1.062 166 V CA -0.729 61.803 62.300 0.386 0.000 0.901 166 V CB 1.763 33.824 31.823 0.396 0.000 1.003 166 V HN 0.688 nan 8.190 nan 0.000 0.425 167 S N 3.978 119.984 115.700 0.510 0.000 2.547 167 S HA 0.833 5.304 4.470 0.003 0.000 0.281 167 S C -1.151 173.764 174.600 0.525 0.000 1.118 167 S CA -0.603 57.873 58.200 0.459 0.000 0.947 167 S CB 1.379 64.724 63.200 0.242 0.000 1.053 167 S HN 0.799 nan 8.310 nan 0.000 0.482 168 I N 3.247 124.083 120.570 0.443 0.000 2.436 168 I HA 0.442 4.613 4.170 0.003 0.000 0.289 168 I C -0.473 175.779 176.117 0.224 0.000 1.010 168 I CA -0.432 61.080 61.300 0.354 0.000 1.098 168 I CB 2.347 40.525 38.000 0.297 0.000 1.266 168 I HN 0.518 nan 8.210 nan 0.000 0.434 169 S N 5.401 121.210 115.700 0.183 0.000 2.519 169 S HA 0.752 5.224 4.470 0.003 0.000 0.309 169 S C -0.515 174.117 174.600 0.053 0.000 1.100 169 S CA -0.686 57.581 58.200 0.112 0.000 1.059 169 S CB 2.079 65.349 63.200 0.116 0.000 1.008 169 S HN 0.484 nan 8.310 nan 0.000 0.478 170 V N 0.604 120.533 119.914 0.025 0.000 3.130 170 V HA 0.784 4.905 4.120 0.003 0.000 0.310 170 V C -3.258 172.829 176.094 -0.012 0.000 1.158 170 V CA -3.175 59.126 62.300 0.001 0.000 1.029 170 V CB 1.451 33.277 31.823 0.004 0.000 1.057 170 V HN 0.518 nan 8.190 nan 0.000 0.436 171 P HA 0.201 nan 4.420 nan 0.000 0.268 171 P C -0.304 176.987 177.300 -0.016 0.000 1.204 171 P CA 0.160 63.255 63.100 -0.008 0.000 0.768 171 P CB 0.210 31.916 31.700 0.012 0.000 0.842 172 E N 1.522 121.706 120.200 -0.027 0.000 2.502 172 E HA 0.125 4.477 4.350 0.003 0.000 0.261 172 E C 1.303 177.897 176.600 -0.011 0.000 0.974 172 E CA 1.294 57.681 56.400 -0.022 0.000 0.936 172 E CB -0.222 29.462 29.700 -0.027 0.000 0.926 172 E HN 0.798 nan 8.360 nan 0.000 0.459 173 G N 2.891 111.686 108.800 -0.009 0.000 2.217 173 G HA2 -0.265 3.697 3.960 0.003 0.000 0.246 173 G HA3 -0.265 3.697 3.960 0.003 0.000 0.246 173 G C 0.411 175.308 174.900 -0.003 0.000 0.990 173 G CA 0.238 45.335 45.100 -0.004 0.000 0.627 173 G HN 0.530 nan 8.290 nan 0.000 0.522 174 T N 4.445 118.996 114.554 -0.005 0.000 2.832 174 T HA 0.526 4.878 4.350 0.003 0.000 0.296 174 T C -1.872 172.824 174.700 -0.007 0.000 0.968 174 T CA -0.462 61.633 62.100 -0.007 0.000 1.107 174 T CB 1.970 70.831 68.868 -0.011 0.000 0.916 174 T HN 0.246 nan 8.240 nan 0.000 0.517 175 P HA 0.277 nan 4.420 nan 0.000 0.271 175 P C -1.020 176.278 177.300 -0.004 0.000 1.216 175 P CA -0.561 62.537 63.100 -0.002 0.000 0.771 175 P CB 0.647 32.350 31.700 0.004 0.000 0.864 176 L N 2.834 124.059 121.223 0.003 0.000 2.438 176 L HA 0.711 5.053 4.340 0.003 0.000 0.270 176 L C -1.207 175.675 176.870 0.019 0.000 0.972 176 L CA -0.816 54.030 54.840 0.010 0.000 0.831 176 L CB 1.763 43.833 42.059 0.018 0.000 1.273 176 L HN 0.483 nan 8.230 nan 0.000 0.405 177 A N 4.167 126.999 122.820 0.021 0.000 2.331 177 A HA 0.870 5.192 4.320 0.003 0.000 0.320 177 A C -1.039 176.571 177.584 0.044 0.000 1.138 177 A CA -0.384 51.670 52.037 0.029 0.000 0.790 177 A CB 1.021 20.030 19.000 0.016 0.000 1.206 177 A HN 0.785 nan 8.150 nan 0.000 0.470 178 C N 0.734 120.082 119.300 0.079 0.000 2.880 178 C HA 0.932 5.393 4.460 0.003 0.000 0.320 178 C C 0.344 175.399 174.990 0.108 0.000 1.176 178 C CA -0.338 58.750 59.018 0.116 0.000 1.390 178 C CB 1.602 29.531 27.740 0.315 0.000 1.846 178 C HN 1.378 nan 8.230 nan 0.000 0.478 179 G N 1.009 109.815 108.800 0.010 0.000 2.733 179 G HA2 0.607 4.569 3.960 0.003 0.000 0.297 179 G HA3 0.607 4.569 3.960 0.003 0.000 0.297 179 G C -2.130 172.614 174.900 -0.261 0.000 1.422 179 G CA -0.427 44.604 45.100 -0.115 0.000 0.942 179 G HN 0.607 nan 8.290 nan 0.000 0.510 180 L N 1.971 122.987 121.223 -0.345 0.000 2.264 180 L HA 0.602 4.944 4.340 0.003 0.000 0.287 180 L C -1.053 175.663 176.870 -0.257 0.000 1.039 180 L CA -1.158 53.466 54.840 -0.361 0.000 0.829 180 L CB -0.141 41.640 42.059 -0.463 0.000 1.211 180 L HN 0.469 nan 8.230 nan 0.000 0.427 181 Y N 3.220 123.486 120.300 -0.057 0.000 2.301 181 Y HA 0.507 5.059 4.550 0.003 0.000 0.325 181 Y C 1.454 177.362 175.900 0.014 0.000 1.203 181 Y CA 0.217 58.324 58.100 0.011 0.000 1.255 181 Y CB 1.604 40.109 38.460 0.075 0.000 1.232 181 Y HN 0.761 nan 8.280 nan 0.000 0.501 182 G N 1.290 110.169 108.800 0.132 0.000 2.176 182 G HA2 -0.188 3.773 3.960 0.003 0.000 0.252 182 G HA3 -0.188 3.773 3.960 0.003 0.000 0.252 182 G C -0.139 174.781 174.900 0.033 0.000 1.024 182 G CA 0.431 45.570 45.100 0.065 0.000 0.755 182 G HN 0.867 nan 8.290 nan 0.000 0.507 183 S N -0.639 115.068 115.700 0.012 0.000 2.548 183 S HA 0.697 5.169 4.470 0.003 0.000 0.278 183 S C -1.950 172.654 174.600 0.007 0.000 1.150 183 S CA -0.029 58.178 58.200 0.011 0.000 0.907 183 S CB 1.944 65.150 63.200 0.009 0.000 1.108 183 S HN 0.142 nan 8.310 nan 0.000 0.459 184 P HA 0.227 nan 4.420 nan 0.000 0.262 184 P C -0.030 177.303 177.300 0.055 0.000 1.304 184 P CA -0.006 63.109 63.100 0.024 0.000 0.859 184 P CB 0.034 31.745 31.700 0.019 0.000 1.310 185 V N 2.333 122.299 119.914 0.086 0.000 2.655 185 V HA 0.002 4.124 4.120 0.003 0.000 0.300 185 V C 1.046 177.269 176.094 0.215 0.000 1.044 185 V CA 0.261 62.645 62.300 0.139 0.000 1.095 185 V CB 0.242 32.167 31.823 0.170 0.000 0.952 185 V HN 0.095 nan 8.190 nan 0.000 0.485 186 K N 3.808 124.288 120.400 0.134 0.000 2.143 186 K HA 0.613 4.934 4.320 0.003 0.000 0.272 186 K C 0.115 176.663 176.600 -0.087 0.000 1.001 186 K CA -0.315 56.014 56.287 0.069 0.000 0.915 186 K CB 1.539 34.035 32.500 -0.008 0.000 1.047 186 K HN 0.753 nan 8.250 nan 0.000 0.458 187 A N 2.160 124.814 122.820 -0.276 0.000 2.498 187 A HA 0.204 4.526 4.320 0.003 0.000 0.239 187 A C -0.022 177.195 177.584 -0.612 0.000 1.068 187 A CA -0.282 51.208 52.037 -0.913 0.000 0.766 187 A CB 0.208 18.755 19.000 -0.753 0.000 1.003 187 A HN 0.417 nan 8.150 nan 0.000 0.497 188 V N 3.483 122.926 119.914 -0.785 0.000 2.384 188 V HA 0.258 4.380 4.120 0.003 0.000 0.287 188 V C 0.125 175.824 176.094 -0.657 0.000 1.020 188 V CA -0.479 61.426 62.300 -0.659 0.000 0.850 188 V CB 1.338 32.690 31.823 -0.784 0.000 0.987 188 V HN 0.987 nan 8.190 nan 0.000 0.436 189 E N 3.569 123.549 120.200 -0.367 0.000 2.249 189 E HA 0.470 4.822 4.350 0.003 0.000 0.280 189 E C -0.387 176.148 176.600 -0.108 0.000 1.016 189 E CA -0.296 55.971 56.400 -0.222 0.000 0.830 189 E CB 1.791 31.401 29.700 -0.150 0.000 1.081 189 E HN 0.703 nan 8.360 nan 0.000 0.395 190 E N 2.711 122.903 120.200 -0.014 0.000 2.874 190 E HA 0.084 4.436 4.350 0.003 0.000 0.320 190 E C -1.238 175.446 176.600 0.140 0.000 1.141 190 E CA -0.270 56.178 56.400 0.079 0.000 0.774 190 E CB 0.622 30.424 29.700 0.170 0.000 1.542 190 E HN 0.500 nan 8.360 nan 0.000 0.380 191 S N 2.465 118.218 115.700 0.089 0.000 2.580 191 S HA 0.452 4.924 4.470 0.003 0.000 0.274 191 S C -0.302 174.393 174.600 0.159 0.000 1.329 191 S CA -0.146 58.105 58.200 0.085 0.000 1.036 191 S CB 0.567 63.776 63.200 0.015 0.000 0.919 191 S HN 0.629 nan 8.310 nan 0.000 0.515 192 H N -1.924 117.156 119.070 0.017 0.000 3.121 192 H HA 0.428 4.986 4.556 0.003 0.000 0.337 192 H C -1.138 174.203 175.328 0.021 0.000 1.198 192 H CA -0.701 55.358 56.048 0.017 0.000 1.274 192 H CB 0.124 29.897 29.762 0.018 0.000 1.954 192 H HN 0.522 nan 8.280 nan 0.000 0.531 193 D N 2.327 122.719 120.400 -0.015 0.000 2.772 193 D HA -0.189 4.453 4.640 0.003 0.000 0.233 193 D C 1.192 177.433 176.300 -0.099 0.000 1.143 193 D CA 1.913 55.897 54.000 -0.027 0.000 0.700 193 D CB -1.396 39.446 40.800 0.070 0.000 1.076 193 D HN 1.579 nan 8.370 nan 0.000 0.430 194 G N -0.539 108.203 108.800 -0.096 0.000 2.148 194 G HA2 -0.324 3.637 3.960 0.003 0.000 0.254 194 G HA3 -0.324 3.637 3.960 0.003 0.000 0.254 194 G C 0.298 175.127 174.900 -0.118 0.000 0.981 194 G CA 0.516 45.569 45.100 -0.078 0.000 0.670 194 G HN 0.552 nan 8.290 nan 0.000 0.528 195 I N -0.000 120.423 120.570 -0.245 0.000 2.474 195 I HA 0.451 4.622 4.170 0.003 0.000 0.294 195 I C 0.248 176.252 176.117 -0.187 0.000 1.005 195 I CA -0.958 60.190 61.300 -0.253 0.000 1.113 195 I CB 2.032 39.780 38.000 -0.419 0.000 1.289 195 I HN 0.066 nan 8.210 nan 0.000 0.436 196 K N 6.191 126.546 120.400 -0.076 0.000 2.240 196 K HA 0.367 4.688 4.320 0.003 0.000 0.271 196 K C -0.809 175.804 176.600 0.022 0.000 1.018 196 K CA -0.386 55.887 56.287 -0.024 0.000 0.874 196 K CB 1.212 33.702 32.500 -0.017 0.000 1.098 196 K HN 0.547 nan 8.250 nan 0.000 0.458 197 E N 3.840 124.078 120.200 0.063 0.000 2.266 197 E HA 0.357 4.709 4.350 0.003 0.000 0.268 197 E C -1.623 175.006 176.600 0.048 0.000 0.879 197 E CA -0.874 55.592 56.400 0.111 0.000 0.762 197 E CB 2.140 31.966 29.700 0.210 0.000 1.199 197 E HN 0.415 nan 8.360 nan 0.000 0.422 198 V N 4.934 124.861 119.914 0.020 0.000 2.709 198 V HA 0.449 4.570 4.120 0.003 0.000 0.308 198 V C -0.416 175.568 176.094 -0.184 0.000 1.062 198 V CA -0.800 61.367 62.300 -0.221 0.000 0.901 198 V CB 1.877 33.497 31.823 -0.338 0.000 1.003 198 V HN 0.716 nan 8.190 nan 0.000 0.425 199 H N 1.496 120.302 119.070 -0.441 0.000 2.928 199 H HA 0.588 5.146 4.556 0.003 0.000 0.371 199 H C -2.045 173.078 175.328 -0.342 0.000 1.186 199 H CA -1.098 54.838 56.048 -0.187 0.000 1.134 199 H CB 1.920 31.685 29.762 0.006 0.000 1.824 199 H HN 0.611 nan 8.280 nan 0.000 0.554 200 W N 0.497 121.906 121.300 0.181 0.000 2.950 200 W HA 0.382 5.044 4.660 0.003 0.000 0.340 200 W C -1.092 175.506 176.519 0.132 0.000 1.139 200 W CA -0.801 56.606 57.345 0.104 0.000 1.188 200 W CB 2.873 32.373 29.460 0.067 0.000 1.426 200 W HN 0.482 nan 8.180 nan 0.000 0.531 201 T N 3.146 117.892 114.554 0.319 0.000 2.847 201 T HA 0.490 4.841 4.350 0.003 0.000 0.291 201 T C -0.667 174.128 174.700 0.159 0.000 0.998 201 T CA -0.531 61.692 62.100 0.204 0.000 0.967 201 T CB 1.214 70.172 68.868 0.151 0.000 0.954 201 T HN -0.002 nan 8.240 nan 0.000 0.441 202 L N 3.236 124.533 121.223 0.124 0.000 2.325 202 L HA 0.658 5.000 4.340 0.003 0.000 0.278 202 L C 0.447 177.354 176.870 0.062 0.000 1.023 202 L CA -0.525 54.366 54.840 0.085 0.000 0.811 202 L CB 1.294 43.390 42.059 0.062 0.000 1.249 202 L HN 0.404 nan 8.230 nan 0.000 0.431 203 R N 2.250 122.781 120.500 0.052 0.000 2.686 203 R HA 0.458 4.799 4.340 0.003 0.000 0.286 203 R C -0.687 175.635 176.300 0.037 0.000 0.969 203 R CA -0.951 55.174 56.100 0.043 0.000 0.898 203 R CB 1.464 31.788 30.300 0.041 0.000 1.183 203 R HN 0.632 nan 8.270 nan 0.000 0.456 204 N N 1.620 120.342 118.700 0.036 0.000 2.727 204 N HA -0.184 4.557 4.740 0.003 0.000 0.251 204 N C -0.597 174.934 175.510 0.035 0.000 1.040 204 N CA 0.806 53.877 53.050 0.036 0.000 0.712 204 N CB -1.122 37.383 38.487 0.031 0.000 0.912 204 N HN 0.561 nan 8.380 nan 0.000 0.545 205 I N 1.217 121.808 120.570 0.035 0.000 2.533 205 I HA 0.118 4.289 4.170 0.003 0.000 0.284 205 I C -1.523 174.618 176.117 0.040 0.000 1.109 205 I CA -1.355 59.963 61.300 0.031 0.000 1.412 205 I CB 0.357 38.369 38.000 0.020 0.000 1.396 205 I HN -0.088 nan 8.210 nan 0.000 0.543 206 P HA 0.098 nan 4.420 nan 0.000 0.272 206 P C -0.444 176.888 177.300 0.053 0.000 1.223 206 P CA -0.428 62.697 63.100 0.043 0.000 0.784 206 P CB 0.549 32.268 31.700 0.032 0.000 0.923 207 A N 2.529 125.389 122.820 0.067 0.000 2.561 207 A HA 0.261 4.582 4.320 0.003 0.000 0.234 207 A C 0.811 178.430 177.584 0.058 0.000 1.055 207 A CA 0.100 52.185 52.037 0.081 0.000 0.756 207 A CB -0.857 18.196 19.000 0.088 0.000 0.986 207 A HN 0.628 nan 8.150 nan 0.000 0.505 208 S N 2.262 117.997 115.700 0.059 0.000 2.566 208 S HA 0.290 4.761 4.470 0.003 0.000 0.280 208 S C 0.573 175.194 174.600 0.035 0.000 1.343 208 S CA 0.134 58.360 58.200 0.042 0.000 1.036 208 S CB 0.590 63.815 63.200 0.041 0.000 0.866 208 S HN 1.449 nan 8.310 nan 0.000 0.526 209 S N 0.845 116.559 115.700 0.023 0.000 2.576 209 S HA 0.233 4.705 4.470 0.003 0.000 0.276 209 S C 0.859 175.462 174.600 0.005 0.000 1.339 209 S CA -0.647 57.561 58.200 0.013 0.000 1.039 209 S CB 0.384 63.587 63.200 0.005 0.000 0.902 209 S HN 0.742 nan 8.310 nan 0.000 0.516 210 R N 1.333 121.833 120.500 -0.001 0.000 2.317 210 R HA 0.166 4.508 4.340 0.003 0.000 0.208 210 R C 0.119 176.397 176.300 -0.037 0.000 0.914 210 R CA 0.030 56.121 56.100 -0.015 0.000 1.060 210 R CB 0.085 30.380 30.300 -0.008 0.000 1.015 210 R HN 0.709 nan 8.270 nan 0.000 0.498 211 E N 1.134 121.317 120.200 -0.029 0.000 2.608 211 E HA -0.021 4.331 4.350 0.003 0.000 0.259 211 E C -0.169 176.381 176.600 -0.084 0.000 0.951 211 E CA -0.082 56.297 56.400 -0.036 0.000 0.945 211 E CB 0.632 30.325 29.700 -0.012 0.000 0.916 211 E HN 0.241 nan 8.360 nan 0.000 0.477 212 A N 2.972 125.687 122.820 -0.174 0.000 2.346 212 A HA 0.280 4.602 4.320 0.003 0.000 0.252 212 A C -0.117 177.291 177.584 -0.295 0.000 1.089 212 A CA -0.378 51.359 52.037 -0.500 0.000 0.797 212 A CB -0.064 18.312 19.000 -1.040 0.000 1.047 212 A HN 0.687 nan 8.150 nan 0.000 0.494 213 F N -2.305 117.685 119.950 0.068 0.000 3.093 213 F HA -0.222 4.306 4.527 0.002 0.000 0.287 213 F C 0.691 176.491 175.800 0.001 0.000 0.882 213 F CA 1.062 59.067 58.000 0.009 0.000 1.063 213 F CB -2.647 36.401 39.000 0.079 0.000 1.097 213 F HN 0.702 nan 8.300 nan 0.000 0.604 214 Q N 0.648 120.507 119.800 0.098 0.000 2.443 214 Q HA 0.305 4.647 4.340 0.003 0.000 0.232 214 Q C -1.925 174.087 176.000 0.019 0.000 1.026 214 Q CA -1.732 54.110 55.803 0.064 0.000 0.924 214 Q CB 0.233 28.989 28.738 0.029 0.000 1.256 214 Q HN -0.056 nan 8.270 nan 0.000 0.519 215 P HA -0.101 nan 4.420 nan 0.000 0.265 215 P C -0.019 177.266 177.300 -0.025 0.000 1.193 215 P CA 0.359 63.444 63.100 -0.025 0.000 0.765 215 P CB 0.543 32.227 31.700 -0.028 0.000 0.823 216 K N 3.194 123.570 120.400 -0.040 0.000 2.074 216 K HA -0.160 4.161 4.320 0.003 0.000 0.209 216 K C 0.096 176.683 176.600 -0.021 0.000 1.048 216 K CA 1.403 57.669 56.287 -0.036 0.000 0.926 216 K CB -0.048 32.420 32.500 -0.053 0.000 0.713 216 K HN 0.443 nan 8.250 nan 0.000 0.444 217 N N 1.685 120.376 118.700 -0.015 0.000 2.558 217 N HA 0.116 4.858 4.740 0.003 0.000 0.242 217 N C -1.246 174.251 175.510 -0.023 0.000 0.979 217 N CA -0.204 52.855 53.050 0.014 0.000 0.931 217 N CB 1.494 40.029 38.487 0.080 0.000 1.122 217 N HN 0.114 nan 8.380 nan 0.000 0.508 218 R N 1.274 121.755 120.500 -0.033 0.000 2.248 218 R HA 0.126 4.468 4.340 0.003 0.000 0.328 218 R C 0.940 177.145 176.300 -0.159 0.000 1.067 218 R CA -0.143 55.922 56.100 -0.058 0.000 0.924 218 R CB 1.207 31.509 30.300 0.005 0.000 1.013 218 R HN 0.519 nan 8.270 nan 0.000 0.454 219 E N 2.154 122.201 120.200 -0.255 0.000 2.208 219 E HA -0.110 4.241 4.350 0.003 0.000 0.193 219 E C 0.992 177.486 176.600 -0.177 0.000 0.988 219 E CA 0.972 57.123 56.400 -0.415 0.000 0.828 219 E CB 0.213 29.688 29.700 -0.374 0.000 0.763 219 E HN 0.676 nan 8.360 nan 0.000 0.478 220 A N 0.950 123.723 122.820 -0.079 0.000 2.411 220 A HA 0.100 4.422 4.320 0.003 0.000 0.251 220 A C 0.622 178.218 177.584 0.020 0.000 1.317 220 A CA -0.071 51.954 52.037 -0.019 0.000 0.904 220 A CB 0.207 19.200 19.000 -0.012 0.000 0.993 220 A HN 0.009 nan 8.150 nan 0.000 0.504 221 S N 1.798 117.529 115.700 0.052 0.000 2.461 221 S HA 0.503 4.975 4.470 0.003 0.000 0.322 221 S C -2.979 171.737 174.600 0.194 0.000 1.063 221 S CA -1.871 56.394 58.200 0.107 0.000 1.120 221 S CB 0.369 63.659 63.200 0.151 0.000 0.968 221 S HN 0.141 nan 8.310 nan 0.000 0.467 222 P HA 0.164 nan 4.420 nan 0.000 0.261 222 P C -1.034 176.287 177.300 0.036 0.000 1.183 222 P CA 0.368 63.510 63.100 0.070 0.000 0.761 222 P CB 0.107 31.808 31.700 0.001 0.000 0.785 223 H N 1.304 120.388 119.070 0.023 0.000 2.771 223 H HA 0.500 5.057 4.556 0.003 0.000 0.361 223 H C -0.724 174.584 175.328 -0.034 0.000 1.108 223 H CA -0.810 55.242 56.048 0.008 0.000 1.201 223 H CB 1.374 31.156 29.762 0.032 0.000 1.681 223 H HN 0.231 nan 8.280 nan 0.000 0.534 224 L N 4.031 125.237 121.223 -0.028 0.000 2.275 224 L HA 0.565 4.907 4.340 0.003 0.000 0.288 224 L C -1.258 175.524 176.870 -0.147 0.000 1.046 224 L CA -0.410 54.307 54.840 -0.204 0.000 0.805 224 L CB 0.707 42.548 42.059 -0.363 0.000 1.193 224 L HN 0.450 nan 8.230 nan 0.000 0.426 225 V N 5.139 125.001 119.914 -0.087 0.000 2.487 225 V HA 0.949 5.070 4.120 0.003 0.000 0.298 225 V C -0.113 175.929 176.094 -0.087 0.000 1.028 225 V CA -0.113 62.148 62.300 -0.065 0.000 0.860 225 V CB 1.022 32.860 31.823 0.024 0.000 0.991 225 V HN 1.035 nan 8.190 nan 0.000 0.427 226 A N 3.379 126.113 122.820 -0.145 0.000 2.594 226 A HA 0.956 5.277 4.320 0.003 0.000 0.295 226 A C -0.766 176.754 177.584 -0.107 0.000 1.071 226 A CA -0.529 51.440 52.037 -0.113 0.000 0.685 226 A CB 2.316 21.226 19.000 -0.150 0.000 1.285 226 A HN 0.923 nan 8.150 nan 0.000 0.405 227 S N -0.615 115.053 115.700 -0.054 0.000 2.533 227 S HA 0.583 5.055 4.470 0.003 0.000 0.271 227 S C 0.218 174.801 174.600 -0.030 0.000 1.143 227 S CA 0.415 58.598 58.200 -0.029 0.000 0.891 227 S CB 1.388 64.621 63.200 0.055 0.000 1.105 227 S HN 1.769 nan 8.310 nan 0.000 0.468 228 T N 1.165 115.663 114.554 -0.092 0.000 3.092 228 T HA 0.349 4.701 4.350 0.003 0.000 0.258 228 T C 0.195 174.832 174.700 -0.103 0.000 1.031 228 T CA -0.051 61.993 62.100 -0.094 0.000 0.925 228 T CB -0.566 68.231 68.868 -0.118 0.000 1.036 228 T HN 0.521 nan 8.240 nan 0.000 0.544 229 Y N 2.381 122.640 120.300 -0.068 0.000 2.550 229 Y HA 0.245 4.796 4.550 0.003 0.000 0.343 229 Y C -1.034 174.839 175.900 -0.046 0.000 1.245 229 Y CA -1.784 56.279 58.100 -0.062 0.000 1.462 229 Y CB 0.200 38.612 38.460 -0.081 0.000 1.340 229 Y HN 0.020 nan 8.280 nan 0.000 0.604 230 P HA -0.091 nan 4.420 nan 0.000 0.218 230 P C -0.542 176.783 177.300 0.041 0.000 1.149 230 P CA 1.625 64.764 63.100 0.065 0.000 0.817 230 P CB 0.288 32.019 31.700 0.051 0.000 0.785 231 S N -4.777 110.946 115.700 0.038 0.000 2.615 231 S HA 0.495 4.966 4.470 0.003 0.000 0.268 231 S C 1.136 175.700 174.600 -0.061 0.000 1.146 231 S CA -0.303 57.890 58.200 -0.013 0.000 0.818 231 S CB 0.702 63.885 63.200 -0.028 0.000 1.111 231 S HN 0.042 nan 8.310 nan 0.000 0.465 232 G N 0.994 109.737 108.800 -0.095 0.000 2.422 232 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 232 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 232 G C 1.091 175.899 174.900 -0.154 0.000 1.146 232 G CA 1.180 46.191 45.100 -0.149 0.000 0.769 232 G HN 0.888 nan 8.290 nan 0.000 0.547 233 K N 0.574 120.905 120.400 -0.114 0.000 2.026 233 K HA 0.018 4.340 4.320 0.003 0.000 0.208 233 K C 2.759 179.294 176.600 -0.109 0.000 1.048 233 K CA 1.361 57.591 56.287 -0.094 0.000 0.929 233 K CB -0.340 32.121 32.500 -0.065 0.000 0.713 233 K HN 0.198 nan 8.250 nan 0.000 0.439 234 A N 0.859 123.617 122.820 -0.102 0.000 1.972 234 A HA -0.070 4.252 4.320 0.003 0.000 0.219 234 A C 2.278 179.725 177.584 -0.227 0.000 1.169 234 A CA 1.729 53.711 52.037 -0.092 0.000 0.635 234 A CB -0.699 18.294 19.000 -0.012 0.000 0.810 234 A HN 0.505 nan 8.150 nan 0.000 0.446 235 A N -0.005 122.535 122.820 -0.466 0.000 1.877 235 A HA -0.047 4.274 4.320 0.003 0.000 0.216 235 A C 2.151 179.408 177.584 -0.544 0.000 1.186 235 A CA 1.491 52.884 52.037 -1.073 0.000 0.620 235 A CB -0.651 17.637 19.000 -1.187 0.000 0.822 235 A HN 0.467 nan 8.150 nan 0.000 0.443 236 L N -0.753 120.288 121.223 -0.304 0.000 2.046 236 L HA -0.207 4.135 4.340 0.003 0.000 0.208 236 L C 3.066 179.865 176.870 -0.119 0.000 1.077 236 L CA 1.125 55.866 54.840 -0.164 0.000 0.747 236 L CB -0.560 41.447 42.059 -0.086 0.000 0.896 236 L HN 0.445 nan 8.230 nan 0.000 0.432 237 A N -0.617 122.137 122.820 -0.109 0.000 1.930 237 A HA -0.167 4.155 4.320 0.003 0.000 0.217 237 A C 2.361 179.915 177.584 -0.050 0.000 1.175 237 A CA 2.104 54.103 52.037 -0.062 0.000 0.627 237 A CB -0.795 18.177 19.000 -0.045 0.000 0.815 237 A HN 0.366 nan 8.150 nan 0.000 0.443 238 T N 0.164 114.675 114.554 -0.072 0.000 2.746 238 T HA -0.144 4.207 4.350 0.003 0.000 0.267 238 T C 1.833 176.522 174.700 -0.017 0.000 1.039 238 T CA 1.578 63.666 62.100 -0.020 0.000 1.142 238 T CB -0.354 68.534 68.868 0.033 0.000 0.866 238 T HN 0.334 nan 8.240 nan 0.000 0.444 239 L N 1.626 122.813 121.223 -0.059 0.000 2.017 239 L HA -0.059 4.283 4.340 0.003 0.000 0.208 239 L C 2.075 178.936 176.870 -0.015 0.000 1.073 239 L CA 1.886 56.708 54.840 -0.029 0.000 0.745 239 L CB -0.811 41.215 42.059 -0.055 0.000 0.894 239 L HN 0.085 nan 8.230 nan 0.000 0.432 240 D N -0.460 119.925 120.400 -0.025 0.000 2.123 240 D HA -0.209 4.433 4.640 0.003 0.000 0.196 240 D C 2.097 178.398 176.300 0.002 0.000 0.992 240 D CA 1.395 55.388 54.000 -0.012 0.000 0.833 240 D CB 0.056 40.847 40.800 -0.015 0.000 0.954 240 D HN 0.373 nan 8.370 nan 0.000 0.455 241 K N -0.094 120.309 120.400 0.004 0.000 2.032 241 K HA -0.105 4.217 4.320 0.003 0.000 0.209 241 K C 2.445 179.057 176.600 0.020 0.000 1.048 241 K CA 0.890 57.185 56.287 0.015 0.000 0.927 241 K CB -0.081 32.430 32.500 0.018 0.000 0.712 241 K HN 0.102 nan 8.250 nan 0.000 0.441 242 R N 0.835 121.348 120.500 0.020 0.000 2.096 242 R HA -0.042 4.300 4.340 0.003 0.000 0.235 242 R C 2.413 178.723 176.300 0.017 0.000 1.127 242 R CA 0.999 57.113 56.100 0.024 0.000 0.968 242 R CB -0.287 30.033 30.300 0.032 0.000 0.861 242 R HN 0.170 nan 8.270 nan 0.000 0.440 243 L N 0.573 121.803 121.223 0.012 0.000 2.046 243 L HA -0.207 4.134 4.340 0.003 0.000 0.208 243 L C 2.166 179.041 176.870 0.007 0.000 1.077 243 L CA 1.547 56.391 54.840 0.006 0.000 0.747 243 L CB -0.330 41.731 42.059 0.004 0.000 0.896 243 L HN 0.152 nan 8.230 nan 0.000 0.432 244 K N -0.089 120.321 120.400 0.016 0.000 2.283 244 K HA -0.147 4.175 4.320 0.003 0.000 0.202 244 K C 1.828 178.448 176.600 0.034 0.000 1.048 244 K CA 0.868 57.172 56.287 0.029 0.000 0.948 244 K CB 0.034 32.555 32.500 0.034 0.000 0.742 244 K HN 0.347 nan 8.250 nan 0.000 0.458 245 E N 0.505 120.719 120.200 0.024 0.000 2.274 245 E HA -0.016 4.335 4.350 0.003 0.000 0.194 245 E C -0.069 176.523 176.600 -0.014 0.000 0.996 245 E CA 0.154 56.567 56.400 0.022 0.000 0.840 245 E CB 0.271 29.985 29.700 0.023 0.000 0.772 245 E HN 0.057 nan 8.360 nan 0.000 0.491 246 S N 1.894 117.575 115.700 -0.033 0.000 2.549 246 S HA 0.046 4.517 4.470 0.003 0.000 0.283 246 S C 0.086 174.582 174.600 -0.173 0.000 1.320 246 S CA -0.258 57.894 58.200 -0.081 0.000 1.058 246 S CB 0.685 63.847 63.200 -0.062 0.000 0.882 246 S HN 0.106 nan 8.310 nan 0.000 0.498 247 Q N 1.978 121.621 119.800 -0.263 0.000 2.344 247 Q HA 0.259 4.600 4.340 0.003 0.000 0.253 247 Q C 0.726 176.435 176.000 -0.486 0.000 1.050 247 Q CA -0.003 55.463 55.803 -0.561 0.000 0.912 247 Q CB 0.909 29.373 28.738 -0.457 0.000 1.258 247 Q HN 0.902 nan 8.270 nan 0.000 0.443 248 G N 1.560 110.049 108.800 -0.519 0.000 3.993 248 G HA2 0.076 4.038 3.960 0.003 0.000 0.294 248 G HA3 0.076 4.038 3.960 0.003 0.000 0.294 248 G C 0.307 175.180 174.900 -0.045 0.000 1.043 248 G CA -0.145 44.831 45.100 -0.206 0.000 0.839 248 G HN 0.400 nan 8.290 nan 0.000 0.516 249 Y N 0.901 121.197 120.300 -0.006 0.000 2.181 249 Y HA -0.024 4.527 4.550 0.003 0.000 0.288 249 Y C 2.451 178.351 175.900 0.001 0.000 1.146 249 Y CA 0.811 58.911 58.100 0.000 0.000 1.164 249 Y CB -0.508 37.951 38.460 -0.002 0.000 0.982 249 Y HN 0.264 nan 8.280 nan 0.000 0.515 250 E N -0.141 120.118 120.200 0.099 0.000 2.106 250 E HA -0.119 4.232 4.350 0.003 0.000 0.192 250 E C 2.353 178.989 176.600 0.060 0.000 0.984 250 E CA 1.316 57.748 56.400 0.053 0.000 0.806 250 E CB -0.149 29.550 29.700 -0.001 0.000 0.750 250 E HN 0.244 nan 8.360 nan 0.000 0.458 251 S N 0.458 116.170 115.700 0.018 0.000 2.383 251 S HA -0.184 4.288 4.470 0.003 0.000 0.229 251 S C 1.649 176.322 174.600 0.122 0.000 1.030 251 S CA 1.187 59.403 58.200 0.026 0.000 1.002 251 S CB -0.126 63.057 63.200 -0.029 0.000 0.829 251 S HN 0.210 nan 8.310 nan 0.000 0.467 252 K N 0.663 121.134 120.400 0.118 0.000 2.026 252 K HA -0.055 4.266 4.320 0.003 0.000 0.208 252 K C 2.343 179.029 176.600 0.144 0.000 1.048 252 K CA 1.681 58.045 56.287 0.127 0.000 0.929 252 K CB -0.504 32.072 32.500 0.128 0.000 0.713 252 K HN 0.272 nan 8.250 nan 0.000 0.439 253 T N 1.048 115.682 114.554 0.134 0.000 2.821 253 T HA -0.138 4.214 4.350 0.003 0.000 0.267 253 T C 1.493 176.276 174.700 0.138 0.000 1.046 253 T CA 1.057 63.228 62.100 0.118 0.000 1.139 253 T CB -0.345 68.522 68.868 -0.002 0.000 0.871 253 T HN 0.180 nan 8.240 nan 0.000 0.454 254 F N 2.260 122.190 119.950 -0.033 0.000 2.095 254 F HA -0.095 4.433 4.527 0.002 0.000 0.298 254 F C 2.497 178.308 175.800 0.018 0.000 1.104 254 F CA 1.232 59.209 58.000 -0.038 0.000 1.232 254 F CB -0.507 38.451 39.000 -0.071 0.000 0.987 254 F HN 0.150 nan 8.300 nan 0.000 0.475 255 A N -0.211 122.753 122.820 0.240 0.000 1.940 255 A HA -0.255 4.067 4.320 0.003 0.000 0.219 255 A C 2.085 179.707 177.584 0.063 0.000 1.176 255 A CA 1.933 54.045 52.037 0.126 0.000 0.631 255 A CB -0.861 18.219 19.000 0.133 0.000 0.814 255 A HN 0.614 nan 8.150 nan 0.000 0.446 256 Q N -1.640 118.235 119.800 0.124 0.000 2.079 256 Q HA -0.119 4.222 4.340 0.003 0.000 0.200 256 Q C 1.794 177.850 176.000 0.093 0.000 0.974 256 Q CA 1.525 57.400 55.803 0.120 0.000 0.840 256 Q CB -0.282 28.568 28.738 0.185 0.000 0.898 256 Q HN 0.679 nan 8.270 nan 0.000 0.430 257 F N 0.547 120.421 119.950 -0.126 0.000 2.171 257 F HA -0.146 4.382 4.527 0.002 0.000 0.300 257 F C 1.923 177.590 175.800 -0.221 0.000 1.090 257 F CA 0.882 58.779 58.000 -0.171 0.000 1.293 257 F CB -0.345 38.539 39.000 -0.193 0.000 1.013 257 F HN 0.042 nan 8.300 nan 0.000 0.486 258 L N -0.615 120.523 121.223 -0.142 0.000 2.131 258 L HA -0.191 4.151 4.340 0.003 0.000 0.210 258 L C 2.145 178.959 176.870 -0.094 0.000 1.092 258 L CA 1.956 56.689 54.840 -0.179 0.000 0.759 258 L CB -0.738 41.182 42.059 -0.231 0.000 0.903 258 L HN 0.307 nan 8.230 nan 0.000 0.435 259 T N -7.466 107.046 114.554 -0.071 0.000 3.004 259 T HA 0.058 4.410 4.350 0.003 0.000 0.266 259 T C 1.198 175.859 174.700 -0.065 0.000 0.986 259 T CA -0.276 61.793 62.100 -0.051 0.000 0.902 259 T CB 0.094 68.949 68.868 -0.023 0.000 1.118 259 T HN -0.019 nan 8.240 nan 0.000 0.522 260 D N 3.131 123.470 120.400 -0.103 0.000 2.182 260 D HA -0.122 4.519 4.640 0.003 0.000 0.201 260 D C 2.104 178.338 176.300 -0.109 0.000 0.986 260 D CA 1.316 55.242 54.000 -0.124 0.000 0.847 260 D CB -0.100 40.570 40.800 -0.216 0.000 0.942 260 D HN 0.749 nan 8.370 nan 0.000 0.467 261 K N 0.439 120.776 120.400 -0.105 0.000 2.211 261 K HA -0.085 4.236 4.320 0.003 0.000 0.204 261 K C 1.097 177.664 176.600 -0.056 0.000 1.047 261 K CA 0.619 56.859 56.287 -0.079 0.000 0.935 261 K CB -0.081 32.377 32.500 -0.069 0.000 0.728 261 K HN -0.078 nan 8.250 nan 0.000 0.452 262 S N -0.127 115.544 115.700 -0.048 0.000 2.565 262 S HA 0.296 4.768 4.470 0.003 0.000 0.274 262 S C 0.941 175.523 174.600 -0.031 0.000 1.309 262 S CA -0.404 57.776 58.200 -0.034 0.000 1.043 262 S CB 1.335 64.519 63.200 -0.026 0.000 0.939 262 S HN 0.396 nan 8.310 nan 0.000 0.504 263 G N 2.897 111.682 108.800 -0.025 0.000 2.985 263 G HA2 0.187 4.149 3.960 0.003 0.000 0.209 263 G HA3 0.187 4.149 3.960 0.003 0.000 0.209 263 G C 0.051 174.939 174.900 -0.019 0.000 1.165 263 G CA -0.075 45.011 45.100 -0.023 0.000 0.776 263 G HN 0.920 nan 8.290 nan 0.000 0.541 264 N N -2.602 116.088 118.700 -0.017 0.000 2.710 264 N HA 0.220 4.961 4.740 0.003 0.000 0.257 264 N C 0.263 175.764 175.510 -0.014 0.000 1.327 264 N CA -0.742 52.299 53.050 -0.015 0.000 0.861 264 N CB 1.101 39.580 38.487 -0.014 0.000 1.532 264 N HN -0.128 nan 8.380 nan 0.000 0.499 265 E N -0.404 119.788 120.200 -0.014 0.000 2.110 265 E HA -0.257 4.095 4.350 0.003 0.000 0.193 265 E C 1.019 177.613 176.600 -0.011 0.000 0.988 265 E CA 1.208 57.601 56.400 -0.012 0.000 0.804 265 E CB 0.018 29.710 29.700 -0.014 0.000 0.745 265 E HN 0.641 nan 8.360 nan 0.000 0.458 266 Q N 1.396 121.189 119.800 -0.012 0.000 2.084 266 Q HA -0.214 4.127 4.340 0.003 0.000 0.202 266 Q C 1.840 177.837 176.000 -0.005 0.000 0.978 266 Q CA 1.761 57.557 55.803 -0.011 0.000 0.844 266 Q CB -0.072 28.659 28.738 -0.013 0.000 0.898 266 Q HN 0.285 nan 8.270 nan 0.000 0.426 267 E N -0.207 119.990 120.200 -0.005 0.000 2.077 267 E HA -0.228 4.124 4.350 0.003 0.000 0.193 267 E C 1.641 178.243 176.600 0.002 0.000 0.989 267 E CA 1.192 57.591 56.400 -0.001 0.000 0.800 267 E CB 0.025 29.722 29.700 -0.006 0.000 0.746 267 E HN 0.339 nan 8.360 nan 0.000 0.452 268 K N 0.061 120.460 120.400 -0.001 0.000 2.057 268 K HA -0.127 4.195 4.320 0.003 0.000 0.207 268 K C 2.198 178.806 176.600 0.014 0.000 1.049 268 K CA 1.450 57.739 56.287 0.003 0.000 0.931 268 K CB -0.066 32.433 32.500 -0.002 0.000 0.714 268 K HN 0.050 nan 8.250 nan 0.000 0.440 269 V N 2.423 122.344 119.914 0.011 0.000 2.295 269 V HA -0.269 3.852 4.120 0.003 0.000 0.246 269 V C 1.784 177.894 176.094 0.027 0.000 1.049 269 V CA 1.831 64.141 62.300 0.017 0.000 1.024 269 V CB -0.602 31.224 31.823 0.005 0.000 0.648 269 V HN 0.335 nan 8.190 nan 0.000 0.447 270 N N 0.254 118.967 118.700 0.022 0.000 2.120 270 N HA -0.104 4.638 4.740 0.003 0.000 0.188 270 N C 1.752 177.289 175.510 0.044 0.000 1.024 270 N CA 1.570 54.637 53.050 0.029 0.000 0.852 270 N CB -0.425 38.074 38.487 0.020 0.000 1.003 270 N HN 0.443 nan 8.380 nan 0.000 0.424 271 I N 0.794 121.389 120.570 0.042 0.000 2.179 271 I HA -0.228 3.944 4.170 0.003 0.000 0.242 271 I C 2.013 178.189 176.117 0.099 0.000 1.088 271 I CA 0.988 62.323 61.300 0.059 0.000 1.357 271 I CB -0.159 37.861 38.000 0.032 0.000 1.051 271 I HN 0.054 nan 8.210 nan 0.000 0.409 272 I N -0.004 120.616 120.570 0.084 0.000 2.233 272 I HA -0.265 3.907 4.170 0.003 0.000 0.243 272 I C 2.794 178.990 176.117 0.131 0.000 1.093 272 I CA 1.126 62.493 61.300 0.112 0.000 1.380 272 I CB -0.394 37.654 38.000 0.080 0.000 1.067 272 I HN 0.150 nan 8.210 nan 0.000 0.413 273 R N 0.954 121.507 120.500 0.089 0.000 2.083 273 R HA -0.222 4.120 4.340 0.003 0.000 0.237 273 R C 1.829 178.179 176.300 0.083 0.000 1.137 273 R CA 2.209 58.355 56.100 0.076 0.000 0.951 273 R CB -0.195 30.136 30.300 0.052 0.000 0.851 273 R HN 0.312 nan 8.270 nan 0.000 0.434 274 D N -1.124 119.327 120.400 0.086 0.000 2.144 274 D HA -0.144 4.498 4.640 0.003 0.000 0.200 274 D C 1.715 178.065 176.300 0.084 0.000 0.978 274 D CA 1.236 55.279 54.000 0.071 0.000 0.833 274 D CB -0.373 40.464 40.800 0.062 0.000 0.961 274 D HN 0.428 nan 8.370 nan 0.000 0.470 275 H N 0.349 119.459 119.070 0.066 0.000 2.319 275 H HA -0.027 4.531 4.556 0.003 0.000 0.299 275 H C 2.129 177.507 175.328 0.083 0.000 1.092 275 H CA 1.443 57.546 56.048 0.092 0.000 1.302 275 H CB -0.167 29.680 29.762 0.141 0.000 1.373 275 H HN 0.055 nan 8.280 nan 0.000 0.497 276 I N -0.098 120.580 120.570 0.180 0.000 2.179 276 I HA -0.268 3.904 4.170 0.003 0.000 0.242 276 I C 2.214 178.351 176.117 0.034 0.000 1.088 276 I CA 1.025 62.389 61.300 0.107 0.000 1.357 276 I CB -0.243 37.821 38.000 0.107 0.000 1.051 276 I HN 0.290 nan 8.210 nan 0.000 0.409 277 L N 0.543 121.786 121.223 0.032 0.000 2.042 277 L HA -0.236 4.106 4.340 0.003 0.000 0.210 277 L C 2.091 178.955 176.870 -0.010 0.000 1.076 277 L CA 1.339 56.188 54.840 0.015 0.000 0.749 277 L CB -0.648 41.424 42.059 0.021 0.000 0.893 277 L HN 0.351 nan 8.230 nan 0.000 0.432 278 N N -0.535 118.139 118.700 -0.042 0.000 2.416 278 N HA -0.066 4.676 4.740 0.003 0.000 0.177 278 N C 1.183 176.637 175.510 -0.094 0.000 1.036 278 N CA 0.762 53.773 53.050 -0.065 0.000 0.901 278 N CB -0.029 38.411 38.487 -0.078 0.000 0.976 278 N HN 0.428 nan 8.380 nan 0.000 0.444 279 N N -0.395 118.225 118.700 -0.134 0.000 2.239 279 N HA 0.128 4.870 4.740 0.003 0.000 0.208 279 N C -0.535 174.955 175.510 -0.034 0.000 1.200 279 N CA 0.013 52.989 53.050 -0.124 0.000 0.895 279 N CB 1.449 39.763 38.487 -0.289 0.000 1.085 279 N HN 0.045 nan 8.380 nan 0.000 0.500 280 L N 0.920 122.139 121.223 -0.006 0.000 2.346 280 L HA 0.366 4.707 4.340 0.003 0.000 0.274 280 L C -0.068 176.832 176.870 0.050 0.000 1.007 280 L CA -0.272 54.588 54.840 0.033 0.000 0.818 280 L CB 2.118 44.196 42.059 0.032 0.000 1.284 280 L HN -0.195 nan 8.230 nan 0.000 0.424 281 S N 0.100 115.854 115.700 0.089 0.000 2.578 281 S HA 0.593 5.065 4.470 0.003 0.000 0.283 281 S C -0.304 174.359 174.600 0.105 0.000 1.195 281 S CA -0.686 57.566 58.200 0.087 0.000 1.050 281 S CB 1.323 64.581 63.200 0.097 0.000 1.012 281 S HN 0.569 nan 8.310 nan 0.000 0.511 282 T N 2.132 116.728 114.554 0.069 0.000 2.744 282 T HA 0.316 4.667 4.350 0.003 0.000 0.291 282 T C -0.337 174.398 174.700 0.058 0.000 0.957 282 T CA -0.393 61.742 62.100 0.059 0.000 1.002 282 T CB -0.075 68.808 68.868 0.025 0.000 0.919 282 T HN 0.641 nan 8.240 nan 0.000 0.468 283 C N 6.945 126.291 119.300 0.076 0.000 2.255 283 C HA 0.382 4.844 4.460 0.003 0.000 0.326 283 C C -1.586 173.392 174.990 -0.020 0.000 1.258 283 C CA -1.709 57.339 59.018 0.049 0.000 1.676 283 C CB 0.305 28.105 27.740 0.098 0.000 2.314 283 C HN 0.621 nan 8.230 nan 0.000 0.509 284 P HA 0.155 nan 4.420 nan 0.000 0.226 284 P C -0.277 176.879 177.300 -0.240 0.000 1.783 284 P CA 0.460 63.501 63.100 -0.098 0.000 0.980 284 P CB -0.343 31.327 31.700 -0.050 0.000 1.967 285 I N 2.642 123.032 120.570 -0.299 0.000 2.337 285 I HA 0.183 4.355 4.170 0.003 0.000 0.291 285 I C -1.515 174.294 176.117 -0.513 0.000 1.046 285 I CA -2.046 58.948 61.300 -0.511 0.000 1.324 285 I CB 0.447 38.151 38.000 -0.493 0.000 1.409 285 I HN -0.016 nan 8.210 nan 0.000 0.494 291 G N 1.353 109.859 108.800 -0.490 0.000 2.225 291 G HA2 -0.325 3.636 3.960 0.003 0.000 0.267 291 G HA3 -0.325 3.636 3.960 0.003 0.000 0.267 291 G C 0.394 175.193 174.900 -0.169 0.000 1.024 291 G CA 0.410 44.985 45.100 -0.875 0.000 0.784 291 G HN 1.323 nan 8.290 nan 0.000 0.507 292 Y N -1.805 118.423 120.300 -0.119 0.000 3.589 292 Y HA -0.260 4.292 4.550 0.003 0.000 0.218 292 Y C 1.433 177.304 175.900 -0.047 0.000 1.234 292 Y CA 2.095 60.160 58.100 -0.058 0.000 1.576 292 Y CB -2.325 36.122 38.460 -0.022 0.000 1.487 292 Y HN 1.222 nan 8.280 nan 0.000 0.616 293 T N -2.770 111.802 114.554 0.030 0.000 2.888 293 T HA 0.920 5.271 4.350 0.003 0.000 0.288 293 T C -0.135 174.594 174.700 0.049 0.000 1.063 293 T CA -0.337 61.786 62.100 0.039 0.000 1.010 293 T CB 2.328 71.212 68.868 0.027 0.000 1.214 293 T HN 0.706 nan 8.240 nan 0.000 0.533 294 V N -1.569 118.374 119.914 0.049 0.000 2.962 294 V HA 0.738 4.860 4.120 0.003 0.000 0.313 294 V C -0.133 175.989 176.094 0.046 0.000 1.099 294 V CA -1.573 60.761 62.300 0.056 0.000 0.971 294 V CB 1.476 33.313 31.823 0.024 0.000 1.028 294 V HN 1.065 nan 8.190 nan 0.000 0.430 295 R N 0.589 121.117 120.500 0.047 0.000 2.774 295 R HA 0.221 4.563 4.340 0.003 0.000 0.269 295 R C -0.272 176.005 176.300 -0.039 0.000 1.068 295 R CA -0.319 55.775 56.100 -0.010 0.000 1.180 295 R CB 0.204 30.473 30.300 -0.051 0.000 1.077 295 R HN 0.918 nan 8.270 nan 0.000 0.513 296 D N 0.837 121.200 120.400 -0.061 0.000 2.658 296 D HA -0.113 4.529 4.640 0.003 0.000 0.230 296 D C 1.176 177.411 176.300 -0.107 0.000 1.118 296 D CA 0.246 54.191 54.000 -0.092 0.000 0.848 296 D CB 0.523 41.262 40.800 -0.102 0.000 1.160 296 D HN 0.302 nan 8.370 nan 0.000 0.497 297 I N 2.977 123.478 120.570 -0.115 0.000 2.286 297 I HA -0.204 3.967 4.170 0.003 0.000 0.248 297 I C 1.598 177.638 176.117 -0.129 0.000 1.115 297 I CA 1.195 62.431 61.300 -0.107 0.000 1.392 297 I CB -0.687 37.259 38.000 -0.090 0.000 1.065 297 I HN 0.510 nan 8.210 nan 0.000 0.418 298 D N 0.442 120.754 120.400 -0.147 0.000 2.144 298 D HA -0.120 4.522 4.640 0.003 0.000 0.200 298 D C 2.178 178.389 176.300 -0.149 0.000 0.978 298 D CA 1.353 55.264 54.000 -0.149 0.000 0.833 298 D CB -0.217 40.499 40.800 -0.141 0.000 0.961 298 D HN 0.257 nan 8.370 nan 0.000 0.470 299 T N 0.430 114.900 114.554 -0.139 0.000 2.821 299 T HA -0.079 4.273 4.350 0.003 0.000 0.267 299 T C 2.259 176.847 174.700 -0.187 0.000 1.046 299 T CA 0.599 62.612 62.100 -0.144 0.000 1.139 299 T CB -0.257 68.535 68.868 -0.127 0.000 0.871 299 T HN -0.028 nan 8.240 nan 0.000 0.454 300 V N 1.652 121.458 119.914 -0.180 0.000 2.255 300 V HA -0.151 3.970 4.120 0.003 0.000 0.247 300 V C 2.408 178.379 176.094 -0.206 0.000 1.051 300 V CA 1.571 63.745 62.300 -0.210 0.000 1.018 300 V CB -0.744 30.997 31.823 -0.138 0.000 0.641 300 V HN 0.327 nan 8.190 nan 0.000 0.445 301 L N 0.047 121.162 121.223 -0.180 0.000 2.017 301 L HA -0.151 4.191 4.340 0.003 0.000 0.208 301 L C 2.565 179.316 176.870 -0.199 0.000 1.073 301 L CA 1.965 56.684 54.840 -0.202 0.000 0.745 301 L CB -0.779 41.112 42.059 -0.279 0.000 0.894 301 L HN 0.145 nan 8.230 nan 0.000 0.432 302 R N -0.604 119.785 120.500 -0.186 0.000 2.103 302 R HA -0.169 4.172 4.340 0.003 0.000 0.242 302 R C 2.410 178.649 176.300 -0.102 0.000 1.142 302 R CA 1.781 57.800 56.100 -0.135 0.000 0.960 302 R CB -0.445 29.788 30.300 -0.111 0.000 0.858 302 R HN 0.699 nan 8.270 nan 0.000 0.439 303 S N -0.611 114.998 115.700 -0.151 0.000 2.453 303 S HA 0.040 4.512 4.470 0.003 0.000 0.231 303 S C 1.308 175.877 174.600 -0.052 0.000 1.005 303 S CA 0.654 58.770 58.200 -0.141 0.000 0.949 303 S CB 0.437 63.391 63.200 -0.409 0.000 0.774 303 S HN 0.439 nan 8.310 nan 0.000 0.510 304 A N -0.344 122.424 122.820 -0.086 0.000 2.899 304 A HA -0.132 4.189 4.320 0.003 0.000 0.257 304 A C 0.238 177.885 177.584 0.105 0.000 1.335 304 A CA 1.287 53.328 52.037 0.007 0.000 0.924 304 A CB -2.869 16.161 19.000 0.051 0.000 1.105 304 A HN 1.557 nan 8.150 nan 0.000 0.765 305 Y N -3.651 116.659 120.300 0.018 0.000 2.588 305 Y HA 0.772 5.323 4.550 0.002 0.000 0.343 305 Y C 0.169 176.102 175.900 0.054 0.000 1.065 305 Y CA -0.920 57.202 58.100 0.036 0.000 1.038 305 Y CB 0.809 39.300 38.460 0.052 0.000 1.297 305 Y HN 1.251 nan 8.280 nan 0.000 0.467 306 G N 0.198 109.100 108.800 0.171 0.000 2.673 306 G HA2 0.477 4.439 3.960 0.003 0.000 0.292 306 G HA3 0.477 4.439 3.960 0.003 0.000 0.292 306 G C -1.049 173.917 174.900 0.110 0.000 1.450 306 G CA -0.534 44.626 45.100 0.100 0.000 0.837 306 G HN 1.008 nan 8.290 nan 0.000 0.505 307 T N -0.442 114.148 114.554 0.060 0.000 2.802 307 T HA 0.369 4.720 4.350 0.003 0.000 0.305 307 T C -1.381 173.302 174.700 -0.029 0.000 1.053 307 T CA -0.765 61.313 62.100 -0.036 0.000 1.058 307 T CB 1.560 70.358 68.868 -0.116 0.000 0.988 307 T HN 0.123 nan 8.240 nan 0.000 0.539 308 P HA -0.090 nan 4.420 nan 0.000 0.216 308 P C 1.660 178.935 177.300 -0.042 0.000 1.150 308 P CA 0.430 63.502 63.100 -0.046 0.000 0.843 308 P CB -0.067 31.591 31.700 -0.069 0.000 0.787 309 L N 0.130 121.322 121.223 -0.051 0.000 2.027 309 L HA -0.149 4.193 4.340 0.003 0.000 0.206 309 L C 2.085 178.943 176.870 -0.019 0.000 1.074 309 L CA 1.931 56.749 54.840 -0.037 0.000 0.745 309 L CB -1.313 40.724 42.059 -0.038 0.000 0.898 309 L HN -0.077 nan 8.230 nan 0.000 0.433 310 E N -0.380 119.813 120.200 -0.010 0.000 2.085 310 E HA -0.246 4.106 4.350 0.003 0.000 0.194 310 E C 2.241 178.834 176.600 -0.010 0.000 0.994 310 E CA 1.876 58.273 56.400 -0.004 0.000 0.801 310 E CB -0.239 29.468 29.700 0.012 0.000 0.743 310 E HN 0.572 nan 8.360 nan 0.000 0.453 311 I N 0.833 121.399 120.570 -0.006 0.000 2.252 311 I HA -0.230 3.942 4.170 0.003 0.000 0.245 311 I C 2.532 178.650 176.117 0.002 0.000 1.102 311 I CA 0.737 62.037 61.300 -0.000 0.000 1.385 311 I CB -0.290 37.714 38.000 0.008 0.000 1.064 311 I HN 0.084 nan 8.210 nan 0.000 0.414 312 A N 0.384 123.202 122.820 -0.004 0.000 1.883 312 A HA -0.316 4.005 4.320 0.003 0.000 0.217 312 A C 2.254 179.839 177.584 0.002 0.000 1.186 312 A CA 2.225 54.261 52.037 -0.002 0.000 0.624 312 A CB -0.678 18.314 19.000 -0.014 0.000 0.822 312 A HN 0.418 nan 8.150 nan 0.000 0.444 313 Q N -0.707 119.091 119.800 -0.003 0.000 2.119 313 Q HA -0.092 4.250 4.340 0.003 0.000 0.201 313 Q C 1.849 177.850 176.000 0.001 0.000 0.972 313 Q CA 1.623 57.425 55.803 -0.001 0.000 0.847 313 Q CB -0.524 28.210 28.738 -0.006 0.000 0.903 313 Q HN 0.523 nan 8.270 nan 0.000 0.433 314 L N -0.156 121.065 121.223 -0.005 0.000 2.012 314 L HA -0.119 4.223 4.340 0.003 0.000 0.210 314 L C 2.052 178.933 176.870 0.017 0.000 1.073 314 L CA 1.789 56.626 54.840 -0.005 0.000 0.748 314 L CB -0.973 41.076 42.059 -0.016 0.000 0.891 314 L HN 0.453 nan 8.230 nan 0.000 0.431 315 L N 0.116 121.353 121.223 0.024 0.000 2.046 315 L HA -0.218 4.124 4.340 0.003 0.000 0.208 315 L C 2.307 179.199 176.870 0.036 0.000 1.077 315 L CA 2.184 57.046 54.840 0.037 0.000 0.747 315 L CB -1.160 40.921 42.059 0.036 0.000 0.896 315 L HN 0.552 nan 8.230 nan 0.000 0.432 316 N N -0.716 118.000 118.700 0.028 0.000 2.069 316 N HA -0.139 4.603 4.740 0.003 0.000 0.191 316 N C 0.803 176.333 175.510 0.033 0.000 1.031 316 N CA 1.221 54.288 53.050 0.028 0.000 0.852 316 N CB -0.274 38.226 38.487 0.022 0.000 1.018 316 N HN 0.210 nan 8.380 nan 0.000 0.423 320 N N 1.409 120.130 118.700 0.035 0.000 2.149 320 N HA -0.122 4.620 4.740 0.003 0.000 0.188 320 N C 1.610 177.142 175.510 0.036 0.000 1.019 320 N CA 1.791 54.861 53.050 0.032 0.000 0.857 320 N CB 0.021 38.528 38.487 0.033 0.000 0.997 320 N HN 0.434 nan 8.380 nan 0.000 0.426 321 A N 0.872 123.721 122.820 0.048 0.000 1.969 321 A HA 0.088 4.410 4.320 0.003 0.000 0.218 321 A C 2.131 179.743 177.584 0.048 0.000 1.169 321 A CA 1.492 53.563 52.037 0.056 0.000 0.635 321 A CB -0.391 18.655 19.000 0.077 0.000 0.810 321 A HN 0.305 nan 8.150 nan 0.000 0.445 322 A N -1.726 121.119 122.820 0.041 0.000 2.235 322 A HA 0.407 4.729 4.320 0.003 0.000 0.208 322 A C 1.711 179.304 177.584 0.015 0.000 1.172 322 A CA 1.176 53.229 52.037 0.027 0.000 0.786 322 A CB -0.940 18.075 19.000 0.025 0.000 0.804 322 A HN 1.842 nan 8.150 nan 0.000 0.479 323 G N -1.113 107.697 108.800 0.016 0.000 2.141 323 G HA2 -0.167 3.795 3.960 0.003 0.000 0.231 323 G HA3 -0.167 3.795 3.960 0.003 0.000 0.231 323 G C -0.100 174.803 174.900 0.005 0.000 0.984 323 G CA 0.120 45.225 45.100 0.008 0.000 0.660 323 G HN 0.348 nan 8.290 nan 0.000 0.525 324 I N 1.543 122.118 120.570 0.008 0.000 2.306 324 I HA 0.309 4.481 4.170 0.003 0.000 0.288 324 I C -2.233 173.888 176.117 0.006 0.000 1.036 324 I CA -3.146 58.156 61.300 0.004 0.000 1.221 324 I CB 0.873 38.875 38.000 0.004 0.000 1.385 324 I HN -0.171 nan 8.210 nan 0.000 0.472 325 P HA 0.170 nan 4.420 nan 0.000 0.267 325 P C -0.560 176.744 177.300 0.007 0.000 1.209 325 P CA 0.400 63.503 63.100 0.006 0.000 0.763 325 P CB 0.669 32.371 31.700 0.002 0.000 0.816 326 S N 2.031 117.740 115.700 0.015 0.000 2.588 326 S HA 0.560 5.031 4.470 0.003 0.000 0.275 326 S C -0.996 173.619 174.600 0.026 0.000 1.130 326 S CA -0.765 57.447 58.200 0.021 0.000 0.855 326 S CB 2.165 65.379 63.200 0.023 0.000 1.116 326 S HN 0.372 nan 8.310 nan 0.000 0.472 327 E N 0.661 120.881 120.200 0.033 0.000 2.366 327 E HA 0.430 4.781 4.350 0.003 0.000 0.278 327 E C -1.403 175.216 176.600 0.031 0.000 0.923 327 E CA -0.657 55.760 56.400 0.030 0.000 0.761 327 E CB 2.158 31.876 29.700 0.031 0.000 1.231 327 E HN 0.374 nan 8.360 nan 0.000 0.443 328 V N 3.385 123.309 119.914 0.016 0.000 2.686 328 V HA 0.232 4.353 4.120 0.003 0.000 0.295 328 V C 0.109 176.200 176.094 -0.005 0.000 1.055 328 V CA 0.031 62.333 62.300 0.004 0.000 1.050 328 V CB 0.312 32.130 31.823 -0.008 0.000 0.984 328 V HN 0.430 nan 8.190 nan 0.000 0.482 329 L N 3.753 124.964 121.223 -0.019 0.000 2.342 329 L HA 0.854 5.196 4.340 0.003 0.000 0.271 329 L C 0.085 176.902 176.870 -0.088 0.000 1.008 329 L CA -0.670 54.144 54.840 -0.044 0.000 0.818 329 L CB 1.829 43.855 42.059 -0.054 0.000 1.296 329 L HN 0.696 nan 8.230 nan 0.000 0.427 330 A N 2.250 125.002 122.820 -0.114 0.000 2.324 330 A HA 0.793 5.114 4.320 0.003 0.000 0.330 330 A C -0.688 176.747 177.584 -0.249 0.000 1.165 330 A CA -0.516 51.385 52.037 -0.227 0.000 0.813 330 A CB 1.479 20.303 19.000 -0.293 0.000 1.197 330 A HN 0.406 nan 8.150 nan 0.000 0.484 331 V N 2.753 122.471 119.914 -0.327 0.000 2.409 331 V HA 0.417 4.539 4.120 0.003 0.000 0.291 331 V C -1.071 174.810 176.094 -0.354 0.000 1.020 331 V CA -0.321 61.835 62.300 -0.241 0.000 0.848 331 V CB 0.546 32.262 31.823 -0.178 0.000 0.990 331 V HN 0.799 nan 8.190 nan 0.000 0.430 332 Y N 4.532 124.739 120.300 -0.156 0.000 2.528 332 Y HA 0.545 5.097 4.550 0.003 0.000 0.335 332 Y C -2.209 173.561 175.900 -0.217 0.000 1.093 332 Y CA -2.942 55.043 58.100 -0.192 0.000 1.134 332 Y CB 1.467 39.801 38.460 -0.210 0.000 1.253 332 Y HN 0.429 nan 8.280 nan 0.000 0.478 333 P HA -0.023 nan 4.420 nan 0.000 0.265 333 P C 0.597 177.744 177.300 -0.255 0.000 1.187 333 P CA 0.621 63.583 63.100 -0.231 0.000 0.766 333 P CB 0.692 32.108 31.700 -0.474 0.000 0.820 334 G N 1.976 110.689 108.800 -0.146 0.000 2.484 334 G HA2 -0.184 3.777 3.960 0.003 0.000 0.218 334 G HA3 -0.184 3.777 3.960 0.003 0.000 0.218 334 G C 1.009 175.853 174.900 -0.094 0.000 1.130 334 G CA 0.267 45.309 45.100 -0.097 0.000 0.784 334 G HN 0.725 nan 8.290 nan 0.000 0.543 335 H N -0.645 118.354 119.070 -0.118 0.000 2.539 335 H HA 0.267 4.825 4.556 0.003 0.000 0.267 335 H C 0.601 175.849 175.328 -0.133 0.000 0.982 335 H CA -0.358 55.633 56.048 -0.094 0.000 1.146 335 H CB -0.216 29.503 29.762 -0.072 0.000 1.382 335 H HN 0.154 nan 8.280 nan 0.000 0.577 336 L N 2.037 122.958 121.223 -0.503 0.000 2.395 336 L HA 0.069 4.411 4.340 0.003 0.000 0.269 336 L C 0.369 177.107 176.870 -0.220 0.000 1.133 336 L CA -0.540 53.994 54.840 -0.510 0.000 0.812 336 L CB 1.046 42.734 42.059 -0.618 0.000 1.125 336 L HN 0.063 nan 8.230 nan 0.000 0.452 337 D N 1.202 121.572 120.400 -0.050 0.000 2.359 337 D HA -0.005 4.636 4.640 0.003 0.000 0.250 337 D C 1.195 177.386 176.300 -0.183 0.000 1.264 337 D CA -0.210 53.756 54.000 -0.057 0.000 0.911 337 D CB 1.023 41.852 40.800 0.048 0.000 1.056 337 D HN 0.613 nan 8.370 nan 0.000 0.499 338 T N 0.056 114.427 114.554 -0.305 0.000 3.118 338 T HA -0.086 4.266 4.350 0.003 0.000 0.260 338 T C 1.053 175.564 174.700 -0.315 0.000 1.139 338 T CA 0.277 62.083 62.100 -0.490 0.000 1.085 338 T CB 0.128 68.543 68.868 -0.755 0.000 0.934 338 T HN 0.189 nan 8.240 nan 0.000 0.518 339 D N 2.000 122.287 120.400 -0.188 0.000 2.264 339 D HA 0.097 4.738 4.640 0.003 0.000 0.208 339 D C 1.806 178.050 176.300 -0.095 0.000 0.966 339 D CA 1.110 55.036 54.000 -0.124 0.000 0.864 339 D CB -0.095 40.656 40.800 -0.082 0.000 0.933 339 D HN 0.649 nan 8.370 nan 0.000 0.499 340 A N -0.411 122.357 122.820 -0.087 0.000 2.465 340 A HA 0.237 4.559 4.320 0.003 0.000 0.255 340 A C 0.605 178.162 177.584 -0.045 0.000 1.274 340 A CA -0.316 51.697 52.037 -0.041 0.000 0.920 340 A CB 0.183 19.183 19.000 -0.000 0.000 1.033 340 A HN 0.148 nan 8.150 nan 0.000 0.516 341 C N -1.289 117.951 119.300 -0.101 0.000 2.399 341 C HA 0.782 5.244 4.460 0.003 0.000 0.348 341 C C 1.396 176.353 174.990 -0.054 0.000 1.183 341 C CA -0.139 58.823 59.018 -0.092 0.000 2.023 341 C CB 1.155 28.789 27.740 -0.178 0.000 2.361 341 C HN 0.585 nan 8.230 nan 0.000 0.521 342 G N 0.203 108.997 108.800 -0.010 0.000 2.940 342 G HA2 0.482 4.443 3.960 0.003 0.000 0.164 342 G HA3 0.482 4.443 3.960 0.003 0.000 0.164 342 G C 0.505 175.387 174.900 -0.029 0.000 1.326 342 G CA -0.474 44.615 45.100 -0.018 0.000 1.020 342 G HN 0.689 nan 8.290 nan 0.000 0.586 343 L N 0.510 121.655 121.223 -0.131 0.000 2.418 343 L HA 0.121 4.463 4.340 0.003 0.000 0.218 343 L C 3.055 179.916 176.870 -0.015 0.000 1.125 343 L CA 0.867 55.634 54.840 -0.121 0.000 0.835 343 L CB -0.230 41.676 42.059 -0.256 0.000 0.953 343 L HN 0.510 nan 8.230 nan 0.000 0.454 344 A N 0.573 123.387 122.820 -0.009 0.000 2.015 344 A HA -0.047 4.274 4.320 0.003 0.000 0.219 344 A C 2.400 179.979 177.584 -0.007 0.000 1.163 344 A CA 1.497 53.560 52.037 0.045 0.000 0.646 344 A CB -0.355 18.645 19.000 0.001 0.000 0.806 344 A HN 0.363 nan 8.150 nan 0.000 0.448 345 A N -0.636 122.181 122.820 -0.006 0.000 2.208 345 A HA 0.334 4.655 4.320 0.003 0.000 0.209 345 A C 0.823 178.349 177.584 -0.098 0.000 1.161 345 A CA -0.181 51.850 52.037 -0.009 0.000 0.782 345 A CB -0.429 18.603 19.000 0.053 0.000 0.816 345 A HN 0.451 nan 8.150 nan 0.000 0.477 346 I N 0.978 121.399 120.570 -0.249 0.000 2.598 346 I HA -0.098 4.074 4.170 0.003 0.000 0.284 346 I C 1.716 177.660 176.117 -0.287 0.000 1.140 346 I CA 0.148 61.144 61.300 -0.506 0.000 1.420 346 I CB 1.149 38.867 38.000 -0.469 0.000 1.387 346 I HN 0.578 nan 8.210 nan 0.000 0.553 347 Q N 4.283 123.913 119.800 -0.282 0.000 2.349 347 Q HA 0.133 4.475 4.340 0.003 0.000 0.209 347 Q C 0.198 176.100 176.000 -0.163 0.000 0.920 347 Q CA 0.343 56.037 55.803 -0.181 0.000 0.901 347 Q CB 0.608 29.256 28.738 -0.149 0.000 1.021 347 Q HN 0.757 nan 8.270 nan 0.000 0.519 348 T N -1.998 112.444 114.554 -0.187 0.000 2.769 348 T HA 0.641 4.992 4.350 0.003 0.000 0.306 348 T C -1.041 173.564 174.700 -0.159 0.000 1.400 348 T CA -0.977 61.035 62.100 -0.147 0.000 1.007 348 T CB 1.262 70.062 68.868 -0.113 0.000 1.392 348 T HN 0.135 nan 8.240 nan 0.000 0.500 349 L N 0.537 121.689 121.223 -0.118 0.000 2.333 349 L HA 0.959 5.301 4.340 0.003 0.000 0.269 349 L C 0.058 176.887 176.870 -0.069 0.000 1.010 349 L CA -1.040 53.739 54.840 -0.102 0.000 0.818 349 L CB 1.904 43.913 42.059 -0.083 0.000 1.306 349 L HN 1.189 nan 8.230 nan 0.000 0.430 350 A N 1.233 124.022 122.820 -0.053 0.000 2.583 350 A HA 0.895 5.217 4.320 0.003 0.000 0.289 350 A C -1.694 175.899 177.584 0.015 0.000 1.151 350 A CA -0.539 51.489 52.037 -0.015 0.000 0.695 350 A CB 1.939 20.924 19.000 -0.024 0.000 1.290 350 A HN 0.304 nan 8.150 nan 0.000 0.419 351 V N 1.098 121.046 119.914 0.057 0.000 2.588 351 V HA 0.448 4.570 4.120 0.003 0.000 0.304 351 V C -0.146 176.028 176.094 0.132 0.000 1.042 351 V CA -0.675 61.667 62.300 0.070 0.000 0.877 351 V CB 1.718 33.569 31.823 0.047 0.000 0.996 351 V HN 0.888 nan 8.190 nan 0.000 0.425 352 K N 3.521 124.008 120.400 0.145 0.000 2.227 352 K HA 0.754 5.076 4.320 0.003 0.000 0.280 352 K C -0.394 176.231 176.600 0.041 0.000 1.041 352 K CA -0.251 56.132 56.287 0.159 0.000 0.905 352 K CB 1.180 33.799 32.500 0.199 0.000 1.068 352 K HN 0.865 nan 8.250 nan 0.000 0.470 353 A N 3.485 126.288 122.820 -0.029 0.000 2.319 353 A HA 0.358 4.679 4.320 0.003 0.000 0.310 353 A C -0.852 176.689 177.584 -0.072 0.000 1.152 353 A CA -0.733 51.283 52.037 -0.035 0.000 0.783 353 A CB 1.359 20.343 19.000 -0.028 0.000 1.184 353 A HN 0.692 nan 8.150 nan 0.000 0.474 354 T N 2.575 117.101 114.554 -0.046 0.000 2.762 354 T HA 0.416 4.768 4.350 0.003 0.000 0.303 354 T C -0.265 174.410 174.700 -0.041 0.000 0.977 354 T CA -0.075 61.995 62.100 -0.051 0.000 0.961 354 T CB 0.310 69.159 68.868 -0.031 0.000 0.944 354 T HN 0.384 nan 8.240 nan 0.000 0.481 355 V N 4.559 124.442 119.914 -0.052 0.000 2.311 355 V HA 0.223 4.345 4.120 0.003 0.000 0.275 355 V C -0.001 176.073 176.094 -0.035 0.000 1.022 355 V CA -0.849 61.427 62.300 -0.039 0.000 0.830 355 V CB 0.767 32.564 31.823 -0.043 0.000 1.012 355 V HN 0.919 nan 8.190 nan 0.000 0.452 356 D N 4.520 124.904 120.400 -0.026 0.000 2.689 356 D HA -0.198 4.444 4.640 0.003 0.000 0.237 356 D C 1.346 177.632 176.300 -0.024 0.000 1.148 356 D CA 1.462 55.449 54.000 -0.022 0.000 0.656 356 D CB -1.072 39.715 40.800 -0.021 0.000 1.050 356 D HN 1.330 nan 8.370 nan 0.000 0.426 357 G N -0.443 108.343 108.800 -0.025 0.000 2.168 357 G HA2 -0.372 3.589 3.960 0.003 0.000 0.263 357 G HA3 -0.372 3.589 3.960 0.003 0.000 0.263 357 G C 0.186 175.066 174.900 -0.032 0.000 0.977 357 G CA 0.932 46.018 45.100 -0.024 0.000 0.659 357 G HN 0.523 nan 8.290 nan 0.000 0.533 358 K N 0.742 121.115 120.400 -0.046 0.000 2.345 358 K HA 0.449 4.771 4.320 0.003 0.000 0.255 358 K C -1.177 175.360 176.600 -0.105 0.000 0.934 358 K CA -1.043 55.205 56.287 -0.064 0.000 0.801 358 K CB 1.599 34.064 32.500 -0.058 0.000 1.137 358 K HN 0.033 nan 8.250 nan 0.000 0.424 359 D N 3.115 123.426 120.400 -0.148 0.000 2.302 359 D HA 0.072 4.714 4.640 0.003 0.000 0.248 359 D C -0.081 175.962 176.300 -0.427 0.000 1.094 359 D CA 0.066 53.908 54.000 -0.264 0.000 0.897 359 D CB 1.197 41.824 40.800 -0.289 0.000 1.200 359 D HN 0.431 nan 8.370 nan 0.000 0.429 360 Q N 0.423 119.940 119.800 -0.471 0.000 2.421 360 Q HA 0.517 4.859 4.340 0.003 0.000 0.280 360 Q C -1.529 174.163 176.000 -0.514 0.000 1.085 360 Q CA -1.004 54.503 55.803 -0.492 0.000 0.807 360 Q CB 1.366 29.983 28.738 -0.203 0.000 1.405 360 Q HN 0.274 nan 8.270 nan 0.000 0.419 361 Y N 0.800 121.099 120.300 -0.003 0.000 2.352 361 Y HA 0.517 5.069 4.550 0.002 0.000 0.339 361 Y C -0.842 175.056 175.900 -0.004 0.000 0.992 361 Y CA -1.008 57.088 58.100 -0.006 0.000 1.100 361 Y CB 1.517 39.971 38.460 -0.010 0.000 1.192 361 Y HN 0.495 nan 8.280 nan 0.000 0.458 362 L N 3.922 125.230 121.223 0.142 0.000 2.287 362 L HA 0.759 5.100 4.340 0.003 0.000 0.287 362 L C -0.199 176.710 176.870 0.065 0.000 1.022 362 L CA 0.020 54.909 54.840 0.080 0.000 0.814 362 L CB 1.310 43.401 42.059 0.054 0.000 1.217 362 L HN 0.815 nan 8.230 nan 0.000 0.420 363 S N 1.068 116.796 115.700 0.047 0.000 2.636 363 S HA 0.665 5.137 4.470 0.003 0.000 0.266 363 S C 0.416 175.026 174.600 0.017 0.000 1.147 363 S CA -0.284 57.929 58.200 0.021 0.000 0.815 363 S CB 1.029 64.232 63.200 0.006 0.000 1.119 363 S HN 0.504 nan 8.310 nan 0.000 0.470 364 A N 0.954 123.776 122.820 0.003 0.000 1.902 364 A HA 0.361 4.682 4.320 0.003 0.000 0.217 364 A C 1.270 178.858 177.584 0.008 0.000 1.181 364 A CA 1.757 53.797 52.037 0.005 0.000 0.623 364 A CB -0.781 18.216 19.000 -0.005 0.000 0.818 364 A HN 1.254 nan 8.150 nan 0.000 0.443 365 S N -0.608 115.092 115.700 0.000 0.000 2.513 365 S HA 0.584 5.056 4.470 0.003 0.000 0.299 365 S C -3.098 171.506 174.600 0.007 0.000 1.087 365 S CA -1.855 56.347 58.200 0.003 0.000 1.012 365 S CB 1.179 64.371 63.200 -0.012 0.000 1.044 365 S HN 0.018 nan 8.310 nan 0.000 0.485 366 P HA 0.118 nan 4.420 nan 0.000 0.263 366 P C 0.762 178.068 177.300 0.010 0.000 1.195 366 P CA 0.007 63.127 63.100 0.033 0.000 0.762 366 P CB 0.305 32.030 31.700 0.042 0.000 0.799 367 L N 2.265 123.491 121.223 0.006 0.000 2.187 367 L HA -0.168 4.174 4.340 0.003 0.000 0.213 367 L C 2.080 178.922 176.870 -0.046 0.000 1.100 367 L CA 2.062 56.864 54.840 -0.063 0.000 0.765 367 L CB -1.081 40.867 42.059 -0.185 0.000 0.904 367 L HN 0.472 nan 8.230 nan 0.000 0.437 368 T N -4.596 109.967 114.554 0.015 0.000 3.113 368 T HA -0.040 4.312 4.350 0.003 0.000 0.263 368 T C 1.498 176.200 174.700 0.004 0.000 1.143 368 T CA 0.582 62.695 62.100 0.021 0.000 1.090 368 T CB -0.271 68.636 68.868 0.065 0.000 0.922 368 T HN 0.213 nan 8.240 nan 0.000 0.521 369 N N 1.960 120.658 118.700 -0.003 0.000 2.106 369 N HA 0.027 4.769 4.740 0.003 0.000 0.188 369 N C 2.019 177.505 175.510 -0.040 0.000 1.029 369 N CA 1.174 54.217 53.050 -0.012 0.000 0.848 369 N CB -0.188 38.289 38.487 -0.016 0.000 1.007 369 N HN 0.502 nan 8.380 nan 0.000 0.423 370 R N -0.326 120.141 120.500 -0.056 0.000 2.189 370 R HA 0.210 4.552 4.340 0.003 0.000 0.203 370 R C 1.434 177.694 176.300 -0.067 0.000 1.012 370 R CA 0.487 56.544 56.100 -0.072 0.000 1.015 370 R CB -0.026 30.225 30.300 -0.081 0.000 0.938 370 R HN 0.205 nan 8.270 nan 0.000 0.472 371 G N 0.675 109.438 108.800 -0.061 0.000 2.651 371 G HA2 -0.408 3.553 3.960 0.003 0.000 0.315 371 G HA3 -0.408 3.553 3.960 0.003 0.000 0.315 371 G C 0.855 175.714 174.900 -0.068 0.000 1.258 371 G CA 0.248 45.313 45.100 -0.058 0.000 1.002 371 G HN 0.446 nan 8.290 nan 0.000 0.551 372 G N -0.045 108.720 108.800 -0.058 0.000 2.776 372 G HA2 0.308 4.269 3.960 0.003 0.000 0.209 372 G HA3 0.308 4.269 3.960 0.003 0.000 0.209 372 G C 1.698 176.562 174.900 -0.060 0.000 1.145 372 G CA 0.935 46.000 45.100 -0.057 0.000 0.791 372 G HN 0.621 nan 8.290 nan 0.000 0.530 373 L N -0.226 120.957 121.223 -0.066 0.000 2.201 373 L HA 0.078 4.420 4.340 0.003 0.000 0.212 373 L C 0.375 177.210 176.870 -0.057 0.000 1.105 373 L CA 0.595 55.397 54.840 -0.063 0.000 0.775 373 L CB -0.125 41.891 42.059 -0.073 0.000 0.913 373 L HN 0.086 nan 8.230 nan 0.000 0.440 374 D N -0.520 119.839 120.400 -0.067 0.000 2.299 374 D HA 0.319 4.961 4.640 0.003 0.000 0.243 374 D C -0.344 175.918 176.300 -0.064 0.000 0.982 374 D CA -0.390 53.569 54.000 -0.070 0.000 0.924 374 D CB 1.464 42.215 40.800 -0.081 0.000 1.238 374 D HN -0.133 nan 8.370 nan 0.000 0.484 375 K N 0.484 120.858 120.400 -0.044 0.000 2.211 375 K HA 0.508 4.830 4.320 0.003 0.000 0.275 375 K C -0.919 175.693 176.600 0.020 0.000 1.024 375 K CA -0.667 55.603 56.287 -0.028 0.000 0.887 375 K CB 1.587 34.054 32.500 -0.055 0.000 1.084 375 K HN 0.089 nan 8.250 nan 0.000 0.463 376 V N 3.832 123.731 119.914 -0.024 0.000 2.448 376 V HA 0.424 4.545 4.120 0.003 0.000 0.295 376 V C -0.609 175.478 176.094 -0.012 0.000 1.025 376 V CA -0.877 61.398 62.300 -0.042 0.000 0.859 376 V CB 1.767 33.503 31.823 -0.144 0.000 0.988 376 V HN 0.429 nan 8.190 nan 0.000 0.431 377 V N 3.358 123.288 119.914 0.028 0.000 2.686 377 V HA 0.469 4.591 4.120 0.003 0.000 0.306 377 V C 0.227 176.329 176.094 0.012 0.000 1.065 377 V CA -0.661 61.658 62.300 0.032 0.000 0.894 377 V CB 2.297 34.172 31.823 0.087 0.000 1.004 377 V HN 0.992 nan 8.190 nan 0.000 0.424 378 S N 4.589 120.290 115.700 0.002 0.000 2.584 378 S HA 0.330 4.802 4.470 0.003 0.000 0.270 378 S C 1.065 175.662 174.600 -0.005 0.000 1.346 378 S CA -0.450 57.750 58.200 0.001 0.000 1.018 378 S CB 0.498 63.704 63.200 0.010 0.000 0.899 378 S HN 0.591 nan 8.310 nan 0.000 0.542 379 L N 1.506 122.722 121.223 -0.011 0.000 2.353 379 L HA -0.072 4.269 4.340 0.003 0.000 0.220 379 L C 2.461 179.318 176.870 -0.021 0.000 1.133 379 L CA 1.259 56.086 54.840 -0.021 0.000 0.798 379 L CB -0.881 41.163 42.059 -0.024 0.000 0.922 379 L HN 0.955 nan 8.230 nan 0.000 0.445 380 S N -1.109 114.584 115.700 -0.012 0.000 2.593 380 S HA 0.229 4.700 4.470 0.003 0.000 0.217 380 S C 1.393 175.983 174.600 -0.016 0.000 0.966 380 S CA 0.312 58.505 58.200 -0.013 0.000 0.914 380 S CB 0.557 63.754 63.200 -0.005 0.000 0.776 380 S HN 0.529 nan 8.310 nan 0.000 0.523 381 G N 0.240 109.029 108.800 -0.018 0.000 2.163 381 G HA2 -0.186 3.775 3.960 0.003 0.000 0.213 381 G HA3 -0.186 3.775 3.960 0.003 0.000 0.213 381 G C 0.022 174.909 174.900 -0.022 0.000 0.991 381 G CA -0.083 45.002 45.100 -0.025 0.000 0.653 381 G HN 0.548 nan 8.290 nan 0.000 0.518 382 T N 2.172 116.719 114.554 -0.012 0.000 2.744 382 T HA 0.565 4.917 4.350 0.003 0.000 0.291 382 T C 0.613 175.306 174.700 -0.012 0.000 0.957 382 T CA 0.214 62.308 62.100 -0.010 0.000 1.002 382 T CB 1.441 70.309 68.868 -0.001 0.000 0.919 382 T HN 0.285 nan 8.240 nan 0.000 0.468 383 S N 3.264 118.951 115.700 -0.021 0.000 2.562 383 S HA 0.332 4.804 4.470 0.003 0.000 0.281 383 S C 0.211 174.799 174.600 -0.019 0.000 1.333 383 S CA -0.436 57.748 58.200 -0.027 0.000 1.052 383 S CB 0.099 63.275 63.200 -0.039 0.000 0.884 383 S HN 0.505 nan 8.310 nan 0.000 0.506 384 I N 2.007 122.560 120.570 -0.029 0.000 2.418 384 I HA 0.238 4.410 4.170 0.003 0.000 0.287 384 I C 0.300 176.392 176.117 -0.041 0.000 1.008 384 I CA -0.258 61.028 61.300 -0.023 0.000 1.104 384 I CB 1.649 39.629 38.000 -0.033 0.000 1.264 384 I HN 0.591 nan 8.210 nan 0.000 0.438 385 E N 7.362 127.552 120.200 -0.016 0.000 1.814 385 E HA 0.163 4.515 4.350 0.003 0.000 0.264 385 E C -0.393 176.198 176.600 -0.014 0.000 1.179 385 E CA -0.557 55.831 56.400 -0.020 0.000 0.972 385 E CB 0.409 30.104 29.700 -0.008 0.000 1.077 385 E HN 0.378 nan 8.360 nan 0.000 0.417 386 I N 4.635 125.173 120.570 -0.054 0.000 2.556 386 I HA -0.038 4.134 4.170 0.003 0.000 0.284 386 I C 1.061 177.170 176.117 -0.014 0.000 1.114 386 I CA 0.135 61.401 61.300 -0.056 0.000 1.418 386 I CB 0.431 38.334 38.000 -0.162 0.000 1.394 386 I HN 0.569 nan 8.210 nan 0.000 0.552 387 E N 4.715 124.934 120.200 0.031 0.000 2.390 387 E HA 0.206 4.558 4.350 0.003 0.000 0.261 387 E C -0.835 175.772 176.600 0.012 0.000 1.076 387 E CA -0.521 55.893 56.400 0.023 0.000 0.905 387 E CB 0.560 30.284 29.700 0.040 0.000 0.984 387 E HN 0.485 nan 8.360 nan 0.000 0.427 388 T N 2.630 117.185 114.554 0.002 0.000 2.738 388 T HA 0.254 4.606 4.350 0.003 0.000 0.298 388 T C -0.705 174.001 174.700 0.010 0.000 0.962 388 T CA -0.527 61.571 62.100 -0.004 0.000 0.972 388 T CB 0.958 69.814 68.868 -0.020 0.000 0.928 388 T HN 0.409 nan 8.240 nan 0.000 0.474 389 T N 6.221 120.786 114.554 0.019 0.000 2.792 389 T HA 0.464 4.815 4.350 0.003 0.000 0.280 389 T C -2.501 172.216 174.700 0.028 0.000 0.990 389 T CA -1.516 60.599 62.100 0.025 0.000 0.960 389 T CB 1.390 70.278 68.868 0.033 0.000 0.939 389 T HN 0.242 nan 8.240 nan 0.000 0.439 390 P HA 0.181 nan 4.420 nan 0.000 0.268 390 P C -0.131 177.188 177.300 0.032 0.000 1.205 390 P CA -0.593 62.528 63.100 0.034 0.000 0.771 390 P CB 0.377 32.092 31.700 0.025 0.000 0.858 391 I N 3.148 123.745 120.570 0.045 0.000 2.588 391 I HA 0.037 4.209 4.170 0.003 0.000 0.283 391 I C 0.833 176.952 176.117 0.002 0.000 1.119 391 I CA 0.397 61.719 61.300 0.036 0.000 1.419 391 I CB -0.102 37.939 38.000 0.068 0.000 1.394 391 I HN 0.301 nan 8.210 nan 0.000 0.562 392 Q N 6.695 126.492 119.800 -0.005 0.000 2.333 392 Q HA 0.559 4.900 4.340 0.003 0.000 0.265 392 Q C -0.748 175.234 176.000 -0.030 0.000 0.989 392 Q CA -0.521 55.268 55.803 -0.023 0.000 0.842 392 Q CB 2.660 31.391 28.738 -0.012 0.000 1.262 392 Q HN 0.478 nan 8.270 nan 0.000 0.451 393 I N 1.991 122.528 120.570 -0.054 0.000 2.433 393 I HA 0.391 4.562 4.170 0.003 0.000 0.292 393 I C -0.177 175.916 176.117 -0.039 0.000 1.001 393 I CA -0.475 60.796 61.300 -0.048 0.000 1.119 393 I CB 1.819 39.777 38.000 -0.071 0.000 1.289 393 I HN 0.258 nan 8.210 nan 0.000 0.438 394 K N 6.298 126.683 120.400 -0.026 0.000 2.668 394 K HA 0.496 4.817 4.320 0.003 0.000 0.246 394 K C -1.340 175.244 176.600 -0.028 0.000 0.976 394 K CA -0.392 55.881 56.287 -0.022 0.000 0.902 394 K CB 1.295 33.784 32.500 -0.018 0.000 1.172 394 K HN 0.594 nan 8.250 nan 0.000 0.452 395 E N 1.238 121.414 120.200 -0.040 0.000 2.392 395 E HA 0.466 4.818 4.350 0.003 0.000 0.269 395 E C -1.202 175.329 176.600 -0.115 0.000 0.924 395 E CA -1.128 55.234 56.400 -0.064 0.000 0.784 395 E CB 2.424 32.089 29.700 -0.059 0.000 1.292 395 E HN 0.374 nan 8.360 nan 0.000 0.447 396 S N 0.705 116.331 115.700 -0.122 0.000 2.548 396 S HA 0.608 5.080 4.470 0.003 0.000 0.286 396 S C -0.966 173.541 174.600 -0.155 0.000 1.098 396 S CA -0.868 57.242 58.200 -0.150 0.000 0.930 396 S CB 1.338 64.490 63.200 -0.079 0.000 1.070 396 S HN 0.266 nan 8.310 nan 0.000 0.480 397 R N 0.961 121.347 120.500 -0.190 0.000 2.698 397 R HA 0.578 4.919 4.340 0.003 0.000 0.275 397 R C -1.265 175.049 176.300 0.023 0.000 1.001 397 R CA -0.656 55.397 56.100 -0.078 0.000 0.896 397 R CB 1.966 32.224 30.300 -0.070 0.000 1.218 397 R HN 0.577 nan 8.270 nan 0.000 0.462 398 S N 0.920 116.649 115.700 0.048 0.000 2.437 398 S HA 0.587 5.059 4.470 0.003 0.000 0.305 398 S C -0.501 174.143 174.600 0.074 0.000 1.109 398 S CA -0.605 57.630 58.200 0.058 0.000 1.099 398 S CB 1.579 64.796 63.200 0.029 0.000 1.004 398 S HN 0.244 nan 8.310 nan 0.000 0.475 399 V N 2.457 122.418 119.914 0.079 0.000 2.588 399 V HA 0.822 4.943 4.120 0.003 0.000 0.304 399 V C -0.161 175.942 176.094 0.016 0.000 1.042 399 V CA -0.786 61.547 62.300 0.056 0.000 0.877 399 V CB 1.607 33.473 31.823 0.072 0.000 0.996 399 V HN 0.936 nan 8.190 nan 0.000 0.425 400 A N 5.695 128.510 122.820 -0.008 0.000 2.342 400 A HA 0.955 5.277 4.320 0.003 0.000 0.323 400 A C -0.891 176.652 177.584 -0.068 0.000 1.125 400 A CA -0.515 51.499 52.037 -0.040 0.000 0.785 400 A CB 0.879 19.861 19.000 -0.030 0.000 1.221 400 A HN 0.785 nan 8.150 nan 0.000 0.463 401 I N 2.199 122.693 120.570 -0.126 0.000 2.410 401 I HA 0.335 4.506 4.170 0.003 0.000 0.286 401 I C 0.623 176.647 176.117 -0.154 0.000 1.009 401 I CA -0.425 60.779 61.300 -0.160 0.000 1.111 401 I CB 2.047 39.867 38.000 -0.300 0.000 1.262 401 I HN 0.628 nan 8.210 nan 0.000 0.443 402 S N 4.380 120.020 115.700 -0.100 0.000 2.601 402 S HA 0.507 4.978 4.470 0.003 0.000 0.271 402 S C 1.292 175.842 174.600 -0.084 0.000 1.305 402 S CA -0.102 58.049 58.200 -0.081 0.000 1.022 402 S CB 1.753 64.923 63.200 -0.051 0.000 0.940 402 S HN 0.759 nan 8.310 nan 0.000 0.525 403 A N 2.041 124.817 122.820 -0.073 0.000 2.070 403 A HA 0.062 4.384 4.320 0.003 0.000 0.220 403 A C 1.961 179.522 177.584 -0.038 0.000 1.159 403 A CA 1.889 53.890 52.037 -0.059 0.000 0.656 403 A CB -2.062 16.907 19.000 -0.052 0.000 0.800 403 A HN 1.128 nan 8.150 nan 0.000 0.453 404 D N -0.296 120.084 120.400 -0.033 0.000 2.127 404 D HA -0.292 4.350 4.640 0.003 0.000 0.190 404 D C 1.966 178.258 176.300 -0.014 0.000 1.000 404 D CA 1.869 55.856 54.000 -0.021 0.000 0.839 404 D CB -0.745 40.044 40.800 -0.019 0.000 0.955 404 D HN 0.720 nan 8.370 nan 0.000 0.446 405 Q N -0.362 119.427 119.800 -0.017 0.000 2.364 405 Q HA 0.215 4.556 4.340 0.003 0.000 0.207 405 Q C 1.815 177.824 176.000 0.015 0.000 0.970 405 Q CA 0.473 56.274 55.803 -0.004 0.000 0.888 405 Q CB -0.033 28.697 28.738 -0.014 0.000 0.951 405 Q HN 0.561 nan 8.270 nan 0.000 0.469 406 A N 1.576 124.401 122.820 0.008 0.000 3.196 406 A HA 0.145 4.467 4.320 0.003 0.000 0.275 406 A C 0.578 178.185 177.584 0.039 0.000 2.036 406 A CA 0.430 52.486 52.037 0.031 0.000 1.503 406 A CB -1.325 17.674 19.000 -0.003 0.000 0.918 406 A HN 0.310 nan 8.150 nan 0.000 0.599 407 K N 2.501 122.934 120.400 0.055 0.000 1.826 407 K HA 0.176 4.498 4.320 0.003 0.000 0.214 407 K C 0.067 176.709 176.600 0.071 0.000 1.139 407 K CA 0.667 56.986 56.287 0.053 0.000 1.311 407 K CB -1.366 31.167 32.500 0.054 0.000 1.014 407 K HN 0.785 nan 8.250 nan 0.000 0.272 408 D N 0.591 121.017 120.400 0.043 0.000 3.729 408 D HA -0.158 4.483 4.640 0.003 0.000 0.242 408 D C 1.172 177.503 176.300 0.052 0.000 1.091 408 D CA 2.058 56.080 54.000 0.037 0.000 1.096 408 D CB -1.282 39.544 40.800 0.042 0.000 0.901 408 D HN 1.376 nan 8.370 nan 0.000 0.416 409 G N -0.184 108.600 108.800 -0.028 0.000 2.420 409 G HA2 -0.294 3.667 3.960 0.003 0.000 0.221 409 G HA3 -0.294 3.667 3.960 0.003 0.000 0.221 409 G C 0.082 174.743 174.900 -0.398 0.000 1.117 409 G CA 0.182 45.172 45.100 -0.185 0.000 0.657 409 G HN 0.456 nan 8.290 nan 0.000 0.512 410 F N 1.186 121.152 119.950 0.027 0.000 2.576 410 F HA 0.783 5.310 4.527 0.001 0.000 0.313 410 F C 0.231 176.062 175.800 0.051 0.000 1.078 410 F CA -0.318 57.709 58.000 0.044 0.000 0.921 410 F CB 2.490 41.508 39.000 0.031 0.000 1.232 410 F HN 0.498 nan 8.300 nan 0.000 0.459 411 A N 3.678 126.679 122.820 0.301 0.000 2.291 411 A HA 0.745 5.066 4.320 0.003 0.000 0.311 411 A C -0.871 176.864 177.584 0.251 0.000 1.224 411 A CA -0.530 51.632 52.037 0.209 0.000 0.821 411 A CB 0.313 19.387 19.000 0.124 0.000 1.172 411 A HN 0.700 nan 8.150 nan 0.000 0.494 412 I N 2.545 123.206 120.570 0.152 0.000 2.301 412 I HA 0.159 4.331 4.170 0.003 0.000 0.292 412 I C -0.071 176.098 176.117 0.085 0.000 1.046 412 I CA -0.177 61.182 61.300 0.097 0.000 1.282 412 I CB 0.979 38.997 38.000 0.031 0.000 1.409 412 I HN 0.648 nan 8.210 nan 0.000 0.484 413 C N 8.414 127.783 119.300 0.115 0.000 2.239 413 C HA 0.480 4.942 4.460 0.003 0.000 0.323 413 C C 0.273 175.264 174.990 0.000 0.000 1.205 413 C CA -0.386 58.684 59.018 0.087 0.000 1.584 413 C CB -0.274 27.591 27.740 0.209 0.000 2.201 413 C HN 0.548 nan 8.230 nan 0.000 0.475 414 V N 8.669 128.564 119.914 -0.032 0.000 2.389 414 V HA 0.207 4.328 4.120 0.003 0.000 0.264 414 V C 0.493 176.515 176.094 -0.120 0.000 1.049 414 V CA -0.115 62.136 62.300 -0.082 0.000 0.932 414 V CB 0.663 32.448 31.823 -0.064 0.000 1.011 414 V HN 0.758 nan 8.190 nan 0.000 0.475 415 L N 8.574 129.655 121.223 -0.237 0.000 2.462 415 L HA 0.231 4.572 4.340 0.003 0.000 0.272 415 L C -1.763 174.980 176.870 -0.211 0.000 1.166 415 L CA -1.353 53.244 54.840 -0.404 0.000 0.880 415 L CB 0.460 41.914 42.059 -1.008 0.000 1.142 415 L HN 0.422 nan 8.230 nan 0.000 0.473 416 P HA 0.097 nan 4.420 nan 0.000 0.271 416 P C -0.532 176.845 177.300 0.129 0.000 1.216 416 P CA -0.379 62.765 63.100 0.073 0.000 0.771 416 P CB 0.925 32.690 31.700 0.107 0.000 0.864 417 A N 4.364 127.210 122.820 0.043 0.000 2.445 417 A HA 0.396 4.718 4.320 0.003 0.000 0.242 417 A C 0.865 178.491 177.584 0.071 0.000 1.075 417 A CA -0.575 51.483 52.037 0.035 0.000 0.777 417 A CB -0.473 18.522 19.000 -0.007 0.000 1.013 417 A HN 0.654 nan 8.150 nan 0.000 0.493 418 I N -0.379 120.242 120.570 0.084 0.000 2.970 418 I HA 0.460 4.632 4.170 0.003 0.000 0.310 418 I C 0.915 177.073 176.117 0.069 0.000 1.010 418 I CA -0.018 61.324 61.300 0.071 0.000 1.228 418 I CB 1.421 39.463 38.000 0.070 0.000 1.433 418 I HN 0.549 nan 8.210 nan 0.000 0.573 419 S N 2.205 117.936 115.700 0.051 0.000 2.460 419 S HA 0.339 4.810 4.470 0.003 0.000 0.226 419 S C 1.118 175.742 174.600 0.040 0.000 1.057 419 S CA 0.140 58.370 58.200 0.049 0.000 0.948 419 S CB -0.413 62.814 63.200 0.044 0.000 0.822 419 S HN 0.917 nan 8.310 nan 0.000 0.512 420 A N 1.658 124.494 122.820 0.028 0.000 2.425 420 A HA 0.587 4.909 4.320 0.003 0.000 0.242 420 A C 1.281 178.837 177.584 -0.047 0.000 1.077 420 A CA 0.328 52.371 52.037 0.010 0.000 0.781 420 A CB -0.957 18.048 19.000 0.008 0.000 1.020 420 A HN 1.512 nan 8.150 nan 0.000 0.494 421 G N 0.203 108.949 108.800 -0.090 0.000 2.488 421 G HA2 -0.217 3.744 3.960 0.003 0.000 0.237 421 G HA3 -0.217 3.744 3.960 0.003 0.000 0.237 421 G C 0.774 175.251 174.900 -0.705 0.000 1.209 421 G CA 0.165 45.085 45.100 -0.300 0.000 0.929 421 G HN 1.015 nan 8.290 nan 0.000 0.578 422 I N 1.348 121.285 120.570 -1.055 0.000 2.335 422 I HA -0.132 4.039 4.170 0.003 0.000 0.251 422 I C 2.233 178.048 176.117 -0.503 0.000 1.129 422 I CA 1.879 62.344 61.300 -1.391 0.000 1.402 422 I CB -0.333 37.025 38.000 -1.069 0.000 1.069 422 I HN 0.440 nan 8.210 nan 0.000 0.424 423 D N 0.340 120.641 120.400 -0.167 0.000 2.309 423 D HA -0.114 4.528 4.640 0.003 0.000 0.212 423 D C 2.110 178.443 176.300 0.055 0.000 0.968 423 D CA 1.594 55.622 54.000 0.047 0.000 0.882 423 D CB 0.024 40.899 40.800 0.126 0.000 0.918 423 D HN 0.421 nan 8.370 nan 0.000 0.503 424 S N -1.037 114.682 115.700 0.031 0.000 2.556 424 S HA -0.023 4.449 4.470 0.003 0.000 0.216 424 S C 1.318 176.108 174.600 0.317 0.000 0.970 424 S CA -0.563 57.728 58.200 0.152 0.000 0.912 424 S CB -0.288 63.002 63.200 0.149 0.000 0.790 424 S HN 0.157 nan 8.310 nan 0.000 0.504 425 W N 2.891 124.223 121.300 0.055 0.000 2.937 425 W HA 0.472 5.135 4.660 0.005 0.000 0.245 425 W C 1.528 178.110 176.519 0.105 0.000 1.306 425 W CA -0.122 57.244 57.345 0.036 0.000 1.470 425 W CB -1.356 28.066 29.460 -0.064 0.000 1.132 425 W HN 0.589 nan 8.180 nan 0.000 0.675 429 A N 1.862 124.789 122.820 0.179 0.000 3.258 429 A HA 0.707 5.029 4.320 0.003 0.000 0.318 429 A C -0.351 177.337 177.584 0.174 0.000 0.990 429 A CA -0.431 51.700 52.037 0.156 0.000 0.885 429 A CB 0.036 19.113 19.000 0.129 0.000 1.090 429 A HN 0.456 nan 8.150 nan 0.000 0.479 430 L N 1.227 122.550 121.223 0.168 0.000 2.360 430 L HA 0.180 4.521 4.340 0.003 0.000 0.276 430 L C 0.197 177.150 176.870 0.139 0.000 1.121 430 L CA -0.685 54.268 54.840 0.188 0.000 0.845 430 L CB 0.401 42.535 42.059 0.125 0.000 1.143 430 L HN 0.479 nan 8.230 nan 0.000 0.452 431 N N 0.593 119.391 118.700 0.163 0.000 2.305 431 N HA -0.076 4.666 4.740 0.003 0.000 0.232 431 N C 1.106 176.712 175.510 0.159 0.000 1.274 431 N CA 0.427 53.547 53.050 0.117 0.000 0.870 431 N CB 0.718 39.253 38.487 0.081 0.000 1.105 431 N HN 0.658 nan 8.380 nan 0.000 0.436 432 S N -0.740 115.017 115.700 0.094 0.000 2.436 432 S HA 0.034 4.506 4.470 0.003 0.000 0.228 432 S C 0.873 175.577 174.600 0.174 0.000 1.014 432 S CA 0.722 58.981 58.200 0.098 0.000 0.950 432 S CB -0.258 62.956 63.200 0.022 0.000 0.784 432 S HN 0.692 nan 8.310 nan 0.000 0.504 433 K N 0.708 121.165 120.400 0.095 0.000 2.156 433 K HA 0.848 5.170 4.320 0.003 0.000 0.254 433 K C -0.546 175.982 176.600 -0.119 0.000 0.950 433 K CA -1.090 55.211 56.287 0.023 0.000 0.849 433 K CB 1.023 33.525 32.500 0.004 0.000 1.100 433 K HN 0.445 nan 8.250 nan 0.000 0.434 434 R N 0.357 120.739 120.500 -0.197 0.000 2.535 434 R HA 0.412 4.754 4.340 0.003 0.000 0.274 434 R C -0.098 176.100 176.300 -0.170 0.000 1.090 434 R CA -0.009 55.882 56.100 -0.348 0.000 0.930 434 R CB 1.787 31.541 30.300 -0.909 0.000 1.223 434 R HN 0.620 nan 8.270 nan 0.000 0.441 435 S N 1.563 117.194 115.700 -0.114 0.000 2.499 435 S HA 0.217 4.689 4.470 0.003 0.000 0.225 435 S C -0.013 174.568 174.600 -0.032 0.000 1.050 435 S CA 0.019 58.188 58.200 -0.052 0.000 0.928 435 S CB 0.093 63.275 63.200 -0.030 0.000 0.803 435 S HN 0.648 nan 8.310 nan 0.000 0.506 436 N N 0.365 119.044 118.700 -0.034 0.000 2.459 436 N HA 0.489 5.230 4.740 0.003 0.000 0.288 436 N C -0.960 174.577 175.510 0.045 0.000 1.186 436 N CA -0.655 52.399 53.050 0.008 0.000 0.917 436 N CB 0.816 39.312 38.487 0.016 0.000 1.219 436 N HN 0.044 nan 8.380 nan 0.000 0.525 437 L N 1.116 122.381 121.223 0.070 0.000 2.554 437 L HA -0.004 4.338 4.340 0.003 0.000 0.293 437 L C -0.463 176.539 176.870 0.219 0.000 1.252 437 L CA 0.640 55.556 54.840 0.127 0.000 0.862 437 L CB 0.034 42.135 42.059 0.070 0.000 1.113 437 L HN 0.470 nan 8.230 nan 0.000 0.510 438 F N 3.560 123.598 119.950 0.146 0.000 2.444 438 F HA 0.426 4.955 4.527 0.002 0.000 0.342 438 F C -0.094 175.860 175.800 0.257 0.000 1.121 438 F CA -0.591 57.540 58.000 0.219 0.000 0.997 438 F CB 1.277 40.473 39.000 0.327 0.000 1.130 438 F HN 0.420 nan 8.300 nan 0.000 0.454 439 E N 6.655 126.633 120.200 -0.370 0.000 2.234 439 E HA 0.488 4.839 4.350 0.003 0.000 0.266 439 E C -1.663 174.617 176.600 -0.532 0.000 0.877 439 E CA -0.724 55.488 56.400 -0.313 0.000 0.758 439 E CB 1.547 31.153 29.700 -0.157 0.000 1.170 439 E HN 0.746 nan 8.360 nan 0.000 0.415 440 L N 5.227 126.201 121.223 -0.415 0.000 2.379 440 L HA 0.361 4.702 4.340 0.003 0.000 0.269 440 L C -1.608 174.929 176.870 -0.555 0.000 1.084 440 L CA -1.989 52.516 54.840 -0.558 0.000 0.802 440 L CB 0.920 42.806 42.059 -0.289 0.000 1.175 440 L HN 0.554 nan 8.230 nan 0.000 0.448 441 P HA -0.101 nan 4.420 nan 0.000 0.218 441 P C -0.074 177.030 177.300 -0.327 0.000 1.148 441 P CA 0.877 63.615 63.100 -0.603 0.000 0.822 441 P CB 0.225 31.408 31.700 -0.862 0.000 0.784 442 S N -3.403 112.139 115.700 -0.264 0.000 2.595 442 S HA 0.389 4.861 4.470 0.003 0.000 0.270 442 S C -0.816 173.845 174.600 0.102 0.000 1.145 442 S CA -1.098 57.090 58.200 -0.019 0.000 0.825 442 S CB 0.312 63.560 63.200 0.079 0.000 1.107 442 S HN -0.127 nan 8.310 nan 0.000 0.461 443 L N 1.256 122.531 121.223 0.086 0.000 2.473 443 L HA 0.584 4.926 4.340 0.003 0.000 0.268 443 L C -0.076 176.876 176.870 0.136 0.000 1.215 443 L CA -0.386 54.523 54.840 0.115 0.000 0.823 443 L CB 0.388 42.485 42.059 0.063 0.000 1.099 443 L HN 0.756 nan 8.230 nan 0.000 0.483 444 I N 0.028 120.654 120.570 0.093 0.000 2.842 444 I HA 0.619 4.790 4.170 0.003 0.000 0.297 444 I C -0.724 175.352 176.117 -0.067 0.000 1.380 444 I CA -0.270 61.035 61.300 0.010 0.000 1.018 444 I CB 1.825 39.802 38.000 -0.038 0.000 1.311 444 I HN 0.642 nan 8.210 nan 0.000 0.439 445 R N 4.973 125.415 120.500 -0.098 0.000 2.514 445 R HA 0.814 5.155 4.340 0.003 0.000 0.296 445 R C -1.635 174.570 176.300 -0.158 0.000 1.012 445 R CA -0.706 55.324 56.100 -0.117 0.000 0.897 445 R CB 1.467 31.734 30.300 -0.056 0.000 1.184 445 R HN 0.696 nan 8.270 nan 0.000 0.440 446 E N 0.992 121.049 120.200 -0.239 0.000 2.288 446 E HA 0.481 4.833 4.350 0.003 0.000 0.268 446 E C -1.271 175.261 176.600 -0.114 0.000 0.885 446 E CA -0.934 55.333 56.400 -0.223 0.000 0.767 446 E CB 3.082 32.543 29.700 -0.398 0.000 1.220 446 E HN 0.645 nan 8.360 nan 0.000 0.427 447 E N 1.979 122.169 120.200 -0.016 0.000 2.263 447 E HA 0.379 4.730 4.350 0.003 0.000 0.268 447 E C -1.726 174.913 176.600 0.066 0.000 0.884 447 E CA -0.656 55.778 56.400 0.055 0.000 0.766 447 E CB 1.876 31.589 29.700 0.021 0.000 1.196 447 E HN 0.223 nan 8.360 nan 0.000 0.416 448 V N 3.517 123.499 119.914 0.114 0.000 2.444 448 V HA 0.383 4.505 4.120 0.003 0.000 0.294 448 V C -0.306 175.710 176.094 -0.131 0.000 1.022 448 V CA -0.659 61.612 62.300 -0.049 0.000 0.850 448 V CB 1.851 33.642 31.823 -0.054 0.000 0.992 448 V HN 0.711 nan 8.190 nan 0.000 0.426 449 T N 5.015 119.444 114.554 -0.208 0.000 2.758 449 T HA 0.596 4.948 4.350 0.003 0.000 0.285 449 T C -0.884 173.673 174.700 -0.239 0.000 0.981 449 T CA -0.151 61.874 62.100 -0.125 0.000 0.965 449 T CB 0.390 69.229 68.868 -0.048 0.000 0.927 449 T HN 0.424 nan 8.240 nan 0.000 0.448 450 Y N 1.429 121.735 120.300 0.010 0.000 2.330 450 Y HA 0.437 4.985 4.550 -0.004 0.000 0.336 450 Y C 1.001 176.910 175.900 0.014 0.000 1.036 450 Y CA -0.839 57.266 58.100 0.007 0.000 1.125 450 Y CB 1.452 39.911 38.460 -0.001 0.000 1.194 450 Y HN 0.443 nan 8.280 nan 0.000 0.469 451 T N 3.937 118.581 114.554 0.150 0.000 2.788 451 T HA 0.451 4.803 4.350 0.003 0.000 0.296 451 T C -0.686 174.074 174.700 0.099 0.000 1.009 451 T CA -0.589 61.571 62.100 0.100 0.000 0.949 451 T CB 0.333 69.234 68.868 0.056 0.000 0.946 451 T HN 0.283 nan 8.240 nan 0.000 0.453 452 V N 4.177 124.150 119.914 0.097 0.000 2.370 452 V HA 0.402 4.524 4.120 0.003 0.000 0.283 452 V C 0.379 176.501 176.094 0.046 0.000 1.023 452 V CA -0.696 61.652 62.300 0.081 0.000 0.857 452 V CB 1.649 33.545 31.823 0.122 0.000 0.985 452 V HN 0.881 nan 8.190 nan 0.000 0.443 453 T N 7.773 122.328 114.554 0.002 0.000 2.853 453 T HA 0.381 4.733 4.350 0.003 0.000 0.317 453 T C -2.562 172.077 174.700 -0.102 0.000 1.059 453 T CA -1.110 60.973 62.100 -0.029 0.000 0.954 453 T CB 1.163 70.019 68.868 -0.021 0.000 0.994 453 T HN 0.421 nan 8.240 nan 0.000 0.479 454 P HA 0.386 nan 4.420 nan 0.000 0.277 454 P C -0.374 176.807 177.300 -0.198 0.000 1.240 454 P CA -0.633 62.272 63.100 -0.325 0.000 0.798 454 P CB 0.471 31.907 31.700 -0.441 0.000 0.979 455 A N 1.336 124.030 122.820 -0.210 0.000 2.531 455 A HA 0.388 4.709 4.320 0.003 0.000 0.236 455 A C 0.828 178.355 177.584 -0.096 0.000 1.062 455 A CA 0.124 52.085 52.037 -0.127 0.000 0.760 455 A CB -1.056 17.874 19.000 -0.118 0.000 0.995 455 A HN 0.658 nan 8.150 nan 0.000 0.501 456 E N 0.830 120.994 120.200 -0.060 0.000 2.502 456 E HA 0.448 4.799 4.350 0.003 0.000 0.261 456 E C 1.174 177.752 176.600 -0.036 0.000 0.974 456 E CA 1.005 57.382 56.400 -0.038 0.000 0.936 456 E CB -0.508 29.175 29.700 -0.028 0.000 0.926 456 E HN 2.691 nan 8.360 nan 0.000 0.459 460 L N 4.371 125.634 121.223 0.066 0.000 2.433 460 L HA 0.363 4.704 4.340 0.003 0.000 0.275 460 L C 1.302 178.067 176.870 -0.176 0.000 1.128 460 L CA 0.695 55.374 54.840 -0.269 0.000 0.875 460 L CB 1.014 42.934 42.059 -0.231 0.000 1.171 460 L HN 0.808 nan 8.230 nan 0.000 0.463 461 Q N 2.162 121.846 119.800 -0.194 0.000 2.339 461 Q HA 0.117 4.458 4.340 0.003 0.000 0.205 461 Q C 0.239 176.177 176.000 -0.105 0.000 0.925 461 Q CA 0.358 56.121 55.803 -0.067 0.000 0.898 461 Q CB -0.036 28.745 28.738 0.071 0.000 1.013 461 Q HN 0.748 nan 8.270 nan 0.000 0.504 462 T N 1.843 116.286 114.554 -0.185 0.000 2.934 462 T HA 0.008 4.360 4.350 0.003 0.000 0.306 462 T C 0.385 175.013 174.700 -0.120 0.000 1.042 462 T CA 0.170 62.177 62.100 -0.156 0.000 1.145 462 T CB 0.717 69.463 68.868 -0.204 0.000 0.982 462 T HN 0.073 nan 8.240 nan 0.000 0.544 463 S N 1.843 117.492 115.700 -0.084 0.000 2.558 463 S HA 0.042 4.513 4.470 0.003 0.000 0.288 463 S C 1.572 176.135 174.600 -0.061 0.000 1.318 463 S CA -0.056 58.108 58.200 -0.061 0.000 1.056 463 S CB 0.267 63.439 63.200 -0.047 0.000 0.853 463 S HN 0.875 nan 8.310 nan 0.000 0.505 464 T N 1.834 116.361 114.554 -0.046 0.000 3.107 464 T HA 0.153 4.504 4.350 0.003 0.000 0.249 464 T C 0.657 175.343 174.700 -0.023 0.000 1.096 464 T CA -0.095 61.984 62.100 -0.034 0.000 1.012 464 T CB -0.175 68.679 68.868 -0.024 0.000 0.977 464 T HN 0.715 nan 8.240 nan 0.000 0.527 465 Q N 1.740 121.526 119.800 -0.023 0.000 2.364 465 Q HA 0.108 4.450 4.340 0.003 0.000 0.267 465 Q C 0.071 176.062 176.000 -0.014 0.000 0.999 465 Q CA -0.273 55.521 55.803 -0.016 0.000 0.886 465 Q CB 0.556 29.284 28.738 -0.016 0.000 1.243 465 Q HN 0.566 nan 8.270 nan 0.000 0.415 466 E N 2.585 122.782 120.200 -0.006 0.000 2.392 466 E HA -0.035 4.317 4.350 0.003 0.000 0.264 466 E C -0.993 175.606 176.600 -0.003 0.000 1.024 466 E CA 0.065 56.464 56.400 -0.001 0.000 0.903 466 E CB 0.668 30.371 29.700 0.006 0.000 0.963 466 E HN 0.526 nan 8.360 nan 0.000 0.432 467 Q N 2.597 122.396 119.800 -0.002 0.000 2.333 467 Q HA 0.430 4.772 4.340 0.003 0.000 0.265 467 Q C -1.222 174.785 176.000 0.013 0.000 0.989 467 Q CA -0.778 55.024 55.803 -0.001 0.000 0.842 467 Q CB 2.219 30.950 28.738 -0.013 0.000 1.262 467 Q HN 0.298 nan 8.270 nan 0.000 0.451 468 V N 3.857 123.779 119.914 0.013 0.000 2.709 468 V HA 0.559 4.681 4.120 0.003 0.000 0.308 468 V C -0.730 175.376 176.094 0.019 0.000 1.062 468 V CA -0.812 61.501 62.300 0.021 0.000 0.901 468 V CB 2.289 34.122 31.823 0.017 0.000 1.003 468 V HN 0.719 nan 8.190 nan 0.000 0.425 469 I N 2.940 123.527 120.570 0.027 0.000 2.466 469 I HA 0.706 4.878 4.170 0.003 0.000 0.289 469 I C -0.685 175.445 176.117 0.021 0.000 1.026 469 I CA 0.084 61.397 61.300 0.022 0.000 1.078 469 I CB 1.971 39.987 38.000 0.028 0.000 1.249 469 I HN 0.667 nan 8.210 nan 0.000 0.429 470 S N 7.239 122.945 115.700 0.010 0.000 2.561 470 S HA 0.646 5.118 4.470 0.003 0.000 0.303 470 S C -0.948 173.645 174.600 -0.010 0.000 1.110 470 S CA -0.651 57.551 58.200 0.003 0.000 1.034 470 S CB 0.870 64.068 63.200 -0.002 0.000 1.010 470 S HN 0.572 nan 8.310 nan 0.000 0.482 471 K N 3.332 123.723 120.400 -0.014 0.000 2.409 471 K HA 0.479 4.800 4.320 0.003 0.000 0.252 471 K C -2.156 174.382 176.600 -0.104 0.000 1.036 471 K CA -2.082 54.182 56.287 -0.038 0.000 0.871 471 K CB 0.495 32.996 32.500 0.002 0.000 1.374 471 K HN 0.196 nan 8.250 nan 0.000 0.459 472 P HA -0.017 nan 4.420 nan 0.000 0.218 472 P C 0.236 177.135 177.300 -0.669 0.000 1.149 472 P CA 1.263 64.028 63.100 -0.559 0.000 0.817 472 P CB 0.160 31.318 31.700 -0.903 0.000 0.785 473 F N -1.756 118.272 119.950 0.130 0.000 2.698 473 F HA 0.555 5.084 4.527 0.002 0.000 0.304 473 F C 1.249 177.133 175.800 0.140 0.000 1.108 473 F CA -0.165 57.933 58.000 0.165 0.000 1.263 473 F CB 0.507 39.694 39.000 0.312 0.000 1.013 473 F HN -0.128 nan 8.300 nan 0.000 0.532 474 G N 0.118 109.022 108.800 0.173 0.000 2.325 474 G HA2 0.445 4.406 3.960 0.003 0.000 0.295 474 G HA3 0.445 4.406 3.960 0.003 0.000 0.295 474 G C -1.945 172.989 174.900 0.057 0.000 1.274 474 G CA -0.950 44.219 45.100 0.115 0.000 0.857 474 G HN 0.013 nan 8.290 nan 0.000 0.499 475 K N -1.023 119.401 120.400 0.040 0.000 2.572 475 K HA 0.604 4.925 4.320 0.003 0.000 0.263 475 K C -1.947 174.676 176.600 0.037 0.000 0.932 475 K CA -0.685 55.622 56.287 0.033 0.000 0.838 475 K CB 2.383 34.899 32.500 0.026 0.000 1.366 475 K HN 0.632 nan 8.250 nan 0.000 0.425 476 V N 2.382 122.333 119.914 0.062 0.000 2.588 476 V HA 0.586 4.708 4.120 0.003 0.000 0.304 476 V C -0.554 175.600 176.094 0.100 0.000 1.042 476 V CA -0.532 61.837 62.300 0.114 0.000 0.877 476 V CB 1.797 33.719 31.823 0.165 0.000 0.996 476 V HN 0.968 nan 8.190 nan 0.000 0.425 477 T N 1.972 116.599 114.554 0.122 0.000 2.906 477 T HA 0.783 5.135 4.350 0.003 0.000 0.295 477 T C -0.836 173.922 174.700 0.097 0.000 1.061 477 T CA -0.911 61.241 62.100 0.086 0.000 1.000 477 T CB 2.431 71.338 68.868 0.066 0.000 1.103 477 T HN 0.697 nan 8.240 nan 0.000 0.486 478 R N 1.420 121.952 120.500 0.054 0.000 2.538 478 R HA 0.595 4.937 4.340 0.003 0.000 0.292 478 R C -0.965 175.350 176.300 0.024 0.000 1.008 478 R CA -0.497 55.625 56.100 0.036 0.000 0.896 478 R CB 1.761 32.057 30.300 -0.005 0.000 1.187 478 R HN 1.043 nan 8.270 nan 0.000 0.440 479 T N 1.841 116.415 114.554 0.033 0.000 2.856 479 T HA 0.608 4.959 4.350 0.003 0.000 0.283 479 T C -0.014 174.699 174.700 0.021 0.000 1.008 479 T CA -0.733 61.380 62.100 0.023 0.000 0.997 479 T CB 1.331 70.217 68.868 0.029 0.000 0.992 479 T HN 0.437 nan 8.240 nan 0.000 0.454 480 I N 2.454 123.028 120.570 0.007 0.000 2.439 480 I HA 0.382 4.554 4.170 0.003 0.000 0.285 480 I C -0.524 175.598 176.117 0.008 0.000 1.021 480 I CA -0.739 60.563 61.300 0.003 0.000 1.091 480 I CB 2.324 40.309 38.000 -0.026 0.000 1.242 480 I HN 0.737 nan 8.210 nan 0.000 0.439 481 T N 6.243 120.810 114.554 0.021 0.000 2.930 481 T HA 0.356 4.708 4.350 0.003 0.000 0.313 481 T C -2.640 172.077 174.700 0.029 0.000 1.019 481 T CA -1.417 60.696 62.100 0.022 0.000 1.004 481 T CB 1.571 70.454 68.868 0.024 0.000 0.987 481 T HN 0.169 nan 8.240 nan 0.000 0.456 482 P HA 0.332 nan 4.420 nan 0.000 0.271 482 P C -0.424 176.895 177.300 0.031 0.000 1.216 482 P CA -0.408 62.714 63.100 0.035 0.000 0.771 482 P CB 0.551 32.269 31.700 0.031 0.000 0.864 483 R N 3.157 123.678 120.500 0.034 0.000 2.545 483 R HA 0.486 4.828 4.340 0.003 0.000 0.289 483 R C 0.751 177.066 176.300 0.026 0.000 1.327 483 R CA -0.306 55.810 56.100 0.027 0.000 1.040 483 R CB 1.200 31.516 30.300 0.027 0.000 1.176 483 R HN 0.783 nan 8.270 nan 0.000 0.518 484 G N 3.265 112.078 108.800 0.022 0.000 2.565 484 G HA2 -0.438 3.524 3.960 0.003 0.000 0.295 484 G HA3 -0.438 3.524 3.960 0.003 0.000 0.295 484 G C 0.250 175.164 174.900 0.023 0.000 1.165 484 G CA 0.681 45.792 45.100 0.019 0.000 0.977 484 G HN 0.683 nan 8.290 nan 0.000 0.546 485 N N 1.582 120.294 118.700 0.020 0.000 2.273 485 N HA 0.347 5.089 4.740 0.003 0.000 0.231 485 N C 0.479 176.002 175.510 0.023 0.000 1.134 485 N CA 1.143 54.204 53.050 0.019 0.000 0.856 485 N CB 0.119 38.610 38.487 0.007 0.000 1.068 485 N HN 1.164 nan 8.380 nan 0.000 0.510 486 T N -2.290 112.284 114.554 0.033 0.000 2.930 486 T HA 0.726 5.078 4.350 0.003 0.000 0.290 486 T C -0.323 174.416 174.700 0.065 0.000 1.052 486 T CA -0.870 61.257 62.100 0.045 0.000 1.017 486 T CB 1.549 70.440 68.868 0.039 0.000 1.137 486 T HN 0.034 nan 8.240 nan 0.000 0.511 487 I N 1.107 121.729 120.570 0.087 0.000 2.436 487 I HA 0.375 4.546 4.170 0.003 0.000 0.289 487 I C 0.055 176.223 176.117 0.085 0.000 1.010 487 I CA -0.721 60.633 61.300 0.090 0.000 1.098 487 I CB 1.935 40.011 38.000 0.126 0.000 1.266 487 I HN 0.759 nan 8.210 nan 0.000 0.434 488 E N 6.463 126.704 120.200 0.070 0.000 2.167 488 E HA 0.429 4.781 4.350 0.003 0.000 0.284 488 E C -1.494 175.156 176.600 0.084 0.000 1.016 488 E CA -0.509 55.938 56.400 0.078 0.000 0.817 488 E CB 1.356 31.090 29.700 0.057 0.000 1.080 488 E HN 0.370 nan 8.360 nan 0.000 0.397 489 V N 5.327 125.319 119.914 0.130 0.000 2.384 489 V HA 0.277 4.399 4.120 0.003 0.000 0.287 489 V C -0.289 175.916 176.094 0.185 0.000 1.020 489 V CA -0.812 61.566 62.300 0.129 0.000 0.850 489 V CB 1.603 33.477 31.823 0.085 0.000 0.987 489 V HN 0.481 nan 8.190 nan 0.000 0.436 490 V N 6.213 126.200 119.914 0.121 0.000 2.384 490 V HA 0.530 4.652 4.120 0.003 0.000 0.287 490 V C 0.048 176.220 176.094 0.129 0.000 1.020 490 V CA -0.722 61.649 62.300 0.118 0.000 0.850 490 V CB 1.628 33.496 31.823 0.076 0.000 0.987 490 V HN 0.813 nan 8.190 nan 0.000 0.436 491 R N 2.826 123.431 120.500 0.176 0.000 2.387 491 R HA 0.698 5.040 4.340 0.003 0.000 0.314 491 R C -0.173 176.354 176.300 0.378 0.000 0.958 491 R CA -0.447 55.790 56.100 0.227 0.000 0.846 491 R CB 2.075 32.437 30.300 0.104 0.000 1.147 491 R HN 0.847 nan 8.270 nan 0.000 0.447 492 T N 0.046 114.812 114.554 0.353 0.000 2.907 492 T HA 0.710 5.062 4.350 0.003 0.000 0.292 492 T C -0.315 174.472 174.700 0.146 0.000 1.043 492 T CA -0.829 61.402 62.100 0.218 0.000 1.003 492 T CB 1.650 70.572 68.868 0.089 0.000 1.084 492 T HN 0.568 nan 8.240 nan 0.000 0.483 493 I N 1.394 121.850 120.570 -0.190 0.000 2.692 493 I HA 0.552 4.723 4.170 0.003 0.000 0.293 493 I C -1.595 174.381 176.117 -0.236 0.000 1.200 493 I CA -0.840 60.297 61.300 -0.271 0.000 1.036 493 I CB 2.033 39.645 38.000 -0.647 0.000 1.258 493 I HN 1.044 nan 8.210 nan 0.000 0.421 494 E N 7.742 127.872 120.200 -0.117 0.000 2.256 494 E HA 0.604 4.955 4.350 0.003 0.000 0.268 494 E C -1.977 174.618 176.600 -0.008 0.000 0.877 494 E CA -0.932 55.427 56.400 -0.068 0.000 0.757 494 E CB 2.473 32.161 29.700 -0.020 0.000 1.183 494 E HN 0.539 nan 8.360 nan 0.000 0.418 495 L N 3.141 124.379 121.223 0.025 0.000 2.349 495 L HA 0.423 4.764 4.340 0.003 0.000 0.278 495 L C -0.078 176.885 176.870 0.154 0.000 0.996 495 L CA -0.802 54.114 54.840 0.127 0.000 0.825 495 L CB 1.423 43.572 42.059 0.150 0.000 1.243 495 L HN 0.601 nan 8.230 nan 0.000 0.412 496 N N 2.252 121.075 118.700 0.206 0.000 2.200 496 N HA 0.136 4.878 4.740 0.003 0.000 0.224 496 N C -0.419 175.164 175.510 0.122 0.000 1.179 496 N CA 0.008 53.154 53.050 0.161 0.000 0.877 496 N CB 1.200 39.794 38.487 0.177 0.000 1.072 496 N HN 0.521 nan 8.380 nan 0.000 0.519 497 K N 0.288 120.751 120.400 0.106 0.000 2.502 497 K HA 0.273 4.595 4.320 0.003 0.000 0.257 497 K C 0.079 176.576 176.600 -0.170 0.000 0.938 497 K CA -0.301 55.858 56.287 -0.213 0.000 0.819 497 K CB 1.937 34.005 32.500 -0.719 0.000 1.333 497 K HN -0.236 nan 8.250 nan 0.000 0.434 498 Q N 0.854 120.479 119.800 -0.291 0.000 2.349 498 Q HA 0.092 4.434 4.340 0.003 0.000 0.209 498 Q C -0.200 175.673 176.000 -0.212 0.000 0.920 498 Q CA 0.628 56.336 55.803 -0.159 0.000 0.901 498 Q CB 0.747 29.393 28.738 -0.153 0.000 1.021 498 Q HN 0.461 nan 8.270 nan 0.000 0.519 499 Q N -0.007 119.501 119.800 -0.487 0.000 2.353 499 Q HA 0.485 4.826 4.340 0.003 0.000 0.268 499 Q C -1.488 174.137 176.000 -0.625 0.000 1.045 499 Q CA -0.439 55.164 55.803 -0.333 0.000 0.811 499 Q CB 1.844 30.449 28.738 -0.221 0.000 1.305 499 Q HN -0.000 nan 8.270 nan 0.000 0.447 500 F N 0.328 120.319 119.950 0.068 0.000 2.547 500 F HA 0.302 4.831 4.527 0.003 0.000 0.316 500 F C 0.679 176.574 175.800 0.159 0.000 1.121 500 F CA -0.852 57.231 58.000 0.138 0.000 0.911 500 F CB 1.905 41.092 39.000 0.312 0.000 1.179 500 F HN 0.415 nan 8.300 nan 0.000 0.443 501 T N -0.319 114.387 114.554 0.253 0.000 2.813 501 T HA 0.225 4.577 4.350 0.003 0.000 0.297 501 T C -2.036 172.804 174.700 0.233 0.000 1.036 501 T CA -1.528 60.686 62.100 0.188 0.000 1.044 501 T CB 1.164 70.106 68.868 0.123 0.000 0.993 501 T HN 0.282 nan 8.240 nan 0.000 0.535 502 P HA -0.093 nan 4.420 nan 0.000 0.216 502 P C 1.701 179.100 177.300 0.165 0.000 1.153 502 P CA 1.698 64.865 63.100 0.112 0.000 0.858 502 P CB -0.369 31.356 31.700 0.042 0.000 0.789 503 A N -0.109 122.798 122.820 0.145 0.000 1.940 503 A HA -0.239 4.083 4.320 0.003 0.000 0.219 503 A C 1.978 179.676 177.584 0.190 0.000 1.176 503 A CA 1.755 53.877 52.037 0.142 0.000 0.631 503 A CB -1.166 17.904 19.000 0.117 0.000 0.814 503 A HN 0.240 nan 8.150 nan 0.000 0.446 504 E N -2.228 118.129 120.200 0.263 0.000 2.478 504 E HA -0.020 4.331 4.350 0.003 0.000 0.194 504 E C 1.431 178.214 176.600 0.306 0.000 1.045 504 E CA 0.281 56.891 56.400 0.349 0.000 0.868 504 E CB -0.117 29.887 29.700 0.507 0.000 0.885 504 E HN 0.808 nan 8.360 nan 0.000 0.505 505 Y N 0.899 121.263 120.300 0.107 0.000 2.200 505 Y HA -0.194 4.358 4.550 0.003 0.000 0.290 505 Y C 2.501 178.331 175.900 -0.117 0.000 1.137 505 Y CA 1.544 59.618 58.100 -0.043 0.000 1.163 505 Y CB -0.248 38.166 38.460 -0.077 0.000 0.988 505 Y HN -0.045 nan 8.280 nan 0.000 0.518 506 S N -0.069 115.569 115.700 -0.104 0.000 2.370 506 S HA -0.205 4.266 4.470 0.003 0.000 0.226 506 S C 1.731 176.207 174.600 -0.206 0.000 1.033 506 S CA 1.886 59.964 58.200 -0.204 0.000 1.011 506 S CB -0.559 62.614 63.200 -0.045 0.000 0.852 506 S HN 0.611 nan 8.310 nan 0.000 0.457 507 D N 0.514 120.860 120.400 -0.091 0.000 2.097 507 D HA -0.077 4.565 4.640 0.003 0.000 0.195 507 D C 2.012 178.247 176.300 -0.109 0.000 0.989 507 D CA 1.261 55.233 54.000 -0.048 0.000 0.827 507 D CB -0.786 40.048 40.800 0.056 0.000 0.966 507 D HN 0.338 nan 8.370 nan 0.000 0.456 508 V N 0.726 120.506 119.914 -0.225 0.000 2.548 508 V HA -0.150 3.971 4.120 0.003 0.000 0.249 508 V C 2.408 178.303 176.094 -0.333 0.000 1.055 508 V CA 1.618 63.715 62.300 -0.339 0.000 1.065 508 V CB -0.188 31.119 31.823 -0.860 0.000 0.681 508 V HN 0.064 nan 8.190 nan 0.000 0.462 509 R N 0.607 120.784 120.500 -0.538 0.000 2.096 509 R HA -0.154 4.188 4.340 0.003 0.000 0.235 509 R C 2.491 178.663 176.300 -0.214 0.000 1.127 509 R CA 2.126 57.915 56.100 -0.518 0.000 0.968 509 R CB -0.471 29.300 30.300 -0.883 0.000 0.861 509 R HN 0.730 nan 8.270 nan 0.000 0.440 510 S N 0.480 116.078 115.700 -0.170 0.000 2.399 510 S HA -0.120 4.352 4.470 0.003 0.000 0.231 510 S C 2.065 176.684 174.600 0.032 0.000 1.022 510 S CA 1.118 59.296 58.200 -0.037 0.000 0.983 510 S CB -0.461 62.713 63.200 -0.043 0.000 0.803 510 S HN 0.367 nan 8.310 nan 0.000 0.480 511 L N 0.666 121.888 121.223 -0.002 0.000 2.027 511 L HA -0.000 4.342 4.340 0.003 0.000 0.206 511 L C 2.689 179.605 176.870 0.076 0.000 1.074 511 L CA 1.401 56.264 54.840 0.037 0.000 0.745 511 L CB -0.665 41.405 42.059 0.018 0.000 0.898 511 L HN 0.284 nan 8.230 nan 0.000 0.433 512 I N -0.733 119.868 120.570 0.052 0.000 2.226 512 I HA -0.327 3.844 4.170 0.003 0.000 0.245 512 I C 2.671 178.879 176.117 0.152 0.000 1.100 512 I CA 1.433 62.792 61.300 0.098 0.000 1.374 512 I CB -0.414 37.634 38.000 0.080 0.000 1.057 512 I HN 0.306 nan 8.210 nan 0.000 0.413 513 H N 0.896 119.982 119.070 0.026 0.000 2.353 513 H HA -0.233 4.325 4.556 0.004 0.000 0.300 513 H C 2.094 177.445 175.328 0.038 0.000 1.090 513 H CA 2.116 58.177 56.048 0.022 0.000 1.327 513 H CB 0.010 29.758 29.762 -0.023 0.000 1.383 513 H HN 0.303 nan 8.280 nan 0.000 0.508 514 E N -0.223 119.976 120.200 -0.002 0.000 2.153 514 E HA -0.195 4.157 4.350 0.003 0.000 0.194 514 E C 2.130 178.722 176.600 -0.013 0.000 0.988 514 E CA 1.319 57.692 56.400 -0.046 0.000 0.811 514 E CB -0.466 29.263 29.700 0.048 0.000 0.746 514 E HN 0.692 nan 8.360 nan 0.000 0.466 515 W N 0.826 122.062 121.300 -0.108 0.000 2.407 515 W HA -0.143 4.519 4.660 0.003 0.000 0.305 515 W C 1.904 178.358 176.519 -0.108 0.000 1.196 515 W CA 2.255 59.543 57.345 -0.095 0.000 1.311 515 W CB -0.316 29.092 29.460 -0.088 0.000 1.135 515 W HN 0.253 nan 8.180 nan 0.000 0.514 516 T N -1.747 112.790 114.554 -0.029 0.000 3.054 516 T HA -0.043 4.309 4.350 0.003 0.000 0.259 516 T C 0.706 175.297 174.700 -0.182 0.000 1.092 516 T CA 0.061 62.108 62.100 -0.089 0.000 1.121 516 T CB -0.724 68.180 68.868 0.060 0.000 0.912 516 T HN -0.080 nan 8.240 nan 0.000 0.489 517 N N 3.574 122.096 118.700 -0.296 0.000 2.386 517 N HA 0.091 4.833 4.740 0.003 0.000 0.273 517 N C -1.855 173.523 175.510 -0.221 0.000 1.331 517 N CA -1.473 51.391 53.050 -0.311 0.000 0.891 517 N CB 0.969 39.143 38.487 -0.521 0.000 1.139 517 N HN 0.087 nan 8.380 nan 0.000 0.487 518 P HA -0.117 nan 4.420 nan 0.000 0.218 518 P C 0.470 177.683 177.300 -0.144 0.000 1.148 518 P CA 0.981 63.998 63.100 -0.139 0.000 0.822 518 P CB 0.245 31.893 31.700 -0.088 0.000 0.784 519 D N -0.968 119.357 120.400 -0.125 0.000 2.221 519 D HA -0.136 4.506 4.640 0.003 0.000 0.204 519 D C 1.308 177.523 176.300 -0.142 0.000 0.982 519 D CA 0.922 54.852 54.000 -0.116 0.000 0.857 519 D CB -0.770 39.976 40.800 -0.091 0.000 0.934 519 D HN 0.155 nan 8.370 nan 0.000 0.475 520 N N 0.237 118.832 118.700 -0.174 0.000 2.550 520 N HA -0.035 4.707 4.740 0.003 0.000 0.186 520 N C 0.995 176.374 175.510 -0.218 0.000 1.110 520 N CA 0.283 53.222 53.050 -0.186 0.000 0.912 520 N CB 0.114 38.478 38.487 -0.205 0.000 0.968 520 N HN 0.232 nan 8.380 nan 0.000 0.448 521 R N -0.125 120.237 120.500 -0.231 0.000 2.468 521 R HA 0.248 4.590 4.340 0.003 0.000 0.280 521 R C -0.436 175.725 176.300 -0.232 0.000 0.963 521 R CA -0.095 55.838 56.100 -0.278 0.000 1.083 521 R CB 0.858 30.978 30.300 -0.300 0.000 1.200 521 R HN -0.084 nan 8.270 nan 0.000 0.541 522 V N 2.363 122.173 119.914 -0.173 0.000 2.432 522 V HA 0.273 4.395 4.120 0.003 0.000 0.275 522 V C 0.052 176.066 176.094 -0.133 0.000 1.043 522 V CA -0.363 61.858 62.300 -0.132 0.000 0.925 522 V CB 1.599 33.358 31.823 -0.106 0.000 0.985 522 V HN 0.164 nan 8.190 nan 0.000 0.466 523 L N 5.506 126.667 121.223 -0.104 0.000 2.317 523 L HA 0.564 4.906 4.340 0.003 0.000 0.281 523 L C -0.677 176.117 176.870 -0.126 0.000 1.024 523 L CA -0.708 54.038 54.840 -0.156 0.000 0.810 523 L CB 1.760 43.739 42.059 -0.133 0.000 1.240 523 L HN 0.433 nan 8.230 nan 0.000 0.427 524 L N 3.305 124.384 121.223 -0.241 0.000 2.296 524 L HA 0.603 4.945 4.340 0.003 0.000 0.286 524 L C -1.171 175.556 176.870 -0.238 0.000 1.023 524 L CA 0.190 54.970 54.840 -0.100 0.000 0.812 524 L CB 1.089 43.107 42.059 -0.068 0.000 1.223 524 L HN 0.212 nan 8.230 nan 0.000 0.421 525 F N 2.191 122.222 119.950 0.135 0.000 2.546 525 F HA 0.664 5.195 4.527 0.007 0.000 0.320 525 F C 0.269 176.129 175.800 0.100 0.000 1.076 525 F CA -0.528 57.528 58.000 0.093 0.000 0.928 525 F CB 2.320 41.341 39.000 0.035 0.000 1.189 525 F HN 0.518 nan 8.300 nan 0.000 0.465 526 S N 1.193 116.969 115.700 0.127 0.000 2.537 526 S HA 0.964 5.436 4.470 0.003 0.000 0.301 526 S C -0.432 174.112 174.600 -0.093 0.000 1.092 526 S CA -0.875 57.195 58.200 -0.217 0.000 1.048 526 S CB 1.311 64.256 63.200 -0.426 0.000 1.053 526 S HN 0.855 nan 8.310 nan 0.000 0.501 527 L N 0.000 121.130 121.223 -0.156 0.000 2.949 527 L HA 0.000 4.342 4.340 0.003 0.000 0.249 527 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 527 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 527 L HN 0.000 nan 8.230 nan 0.000 0.502