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 1zht_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDPSQYASSS SWTSFLKSIA SFNGDLSSLS APPFILSPIS LTEFSQYWAE DATA SEQUENCE HPELFLEPSF INDDNYKEHC LIDPEVESPE LARMLAVTKW FISTLKSQYC DATA SEQUENCE SRNESLGSEK KPLNPFLGEL FVGKWENKEH PEFGETVLLS EQVSHHPPVT DATA SEQUENCE AFSIFNDKNK VKLQGYNQIK ASFTKSLMLT VKQFGHTMLD IKDESYLVTP DATA SEQUENCE PPLHIEGILV ASPFVELEGK SYIQSSTGLL CVIEFSGRGY FSGKKNSFKA DATA SEQUENCE RIYKDSKDSK DKEKALYTIS GQWSGSSKII KANKKEESRL FYDAARIPAE DATA SEQUENCE HLNVKPLEEQ HPLESRKAWY DVAGAIKLGD FNLIAKTKTE LEETQRELRK DATA SEQUENCE EEEAKGISWQ RRWFKDFDYS VTPEEGALVP EKDDTFLKLA SALNLSTKNA DATA SEQUENCE PSGTLVGDKE DRKEDLSSIH WRFQRELWDE EKEIVL 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 -1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 -1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 0 D N 1.361 121.694 120.400 -0.113 0.000 2.372 0 D HA 0.392 5.031 4.640 -0.002 0.000 0.243 0 D C -1.917 174.048 176.300 -0.559 0.000 1.121 0 D CA -0.956 52.902 54.000 -0.237 0.000 0.898 0 D CB 1.439 42.129 40.800 -0.184 0.000 1.202 0 D HN 0.348 nan 8.370 nan 0.000 0.428 1 P HA -0.159 nan 4.420 nan 0.000 0.218 1 P C 1.000 177.751 177.300 -0.914 0.000 1.148 1 P CA 1.209 63.392 63.100 -1.528 0.000 0.822 1 P CB 0.012 31.178 31.700 -0.890 0.000 0.784 2 S N -1.289 114.118 115.700 -0.489 0.000 2.507 2 S HA -0.168 4.301 4.470 -0.002 0.000 0.235 2 S C 1.734 176.196 174.600 -0.230 0.000 0.988 2 S CA 0.913 58.938 58.200 -0.290 0.000 0.944 2 S CB -0.940 62.145 63.200 -0.191 0.000 0.762 2 S HN 0.289 nan 8.310 nan 0.000 0.526 3 Q N -0.751 118.891 119.800 -0.262 0.000 2.384 3 Q HA 0.209 4.548 4.340 -0.002 0.000 0.207 3 Q C 1.224 177.187 176.000 -0.061 0.000 0.904 3 Q CA 0.174 55.902 55.803 -0.124 0.000 0.933 3 Q CB -0.159 28.528 28.738 -0.084 0.000 1.077 3 Q HN 0.728 nan 8.270 nan 0.000 0.522 4 Y N 0.947 121.011 120.300 -0.392 0.000 2.053 4 Y HA -0.344 4.205 4.550 -0.001 0.000 0.277 4 Y C 2.646 178.403 175.900 -0.237 0.000 1.159 4 Y CA 0.441 58.208 58.100 -0.555 0.000 1.125 4 Y CB -0.229 37.741 38.460 -0.818 0.000 0.969 4 Y HN 0.224 nan 8.280 nan 0.000 0.492 5 A N 0.232 123.010 122.820 -0.070 0.000 1.927 5 A HA -0.276 4.043 4.320 -0.002 0.000 0.220 5 A C 2.214 179.921 177.584 0.206 0.000 1.185 5 A CA 2.464 54.509 52.037 0.013 0.000 0.639 5 A CB -0.977 18.031 19.000 0.014 0.000 0.820 5 A HN 0.536 nan 8.150 nan 0.000 0.451 6 S N -0.348 115.435 115.700 0.139 0.000 2.556 6 S HA 0.193 4.662 4.470 -0.002 0.000 0.216 6 S C 0.864 175.565 174.600 0.167 0.000 0.970 6 S CA 0.408 58.697 58.200 0.147 0.000 0.912 6 S CB -0.754 62.496 63.200 0.083 0.000 0.790 6 S HN 0.827 nan 8.310 nan 0.000 0.504 7 S N 1.334 117.161 115.700 0.213 0.000 2.576 7 S HA 0.278 4.747 4.470 -0.002 0.000 0.272 7 S C 1.084 175.826 174.600 0.237 0.000 1.352 7 S CA -0.180 58.153 58.200 0.220 0.000 1.021 7 S CB 0.833 64.205 63.200 0.287 0.000 0.887 7 S HN 0.218 nan 8.310 nan 0.000 0.542 8 S N 1.982 117.784 115.700 0.169 0.000 2.382 8 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 8 S C 2.194 176.889 174.600 0.158 0.000 1.027 8 S CA 1.410 59.687 58.200 0.128 0.000 0.991 8 S CB -0.687 62.557 63.200 0.073 0.000 0.823 8 S HN 0.759 nan 8.310 nan 0.000 0.469 9 S N 0.257 116.081 115.700 0.206 0.000 2.359 9 S HA -0.107 4.362 4.470 -0.002 0.000 0.224 9 S C 1.361 176.132 174.600 0.286 0.000 1.035 9 S CA 0.897 59.222 58.200 0.207 0.000 1.018 9 S CB -0.372 62.966 63.200 0.229 0.000 0.876 9 S HN 0.691 nan 8.310 nan 0.000 0.448 10 W N 2.005 123.431 121.300 0.210 0.000 2.388 10 W HA -0.142 4.518 4.660 -0.001 0.000 0.294 10 W C 2.036 178.685 176.519 0.217 0.000 1.212 10 W CA 1.357 58.853 57.345 0.251 0.000 1.271 10 W CB -0.475 29.181 29.460 0.327 0.000 1.126 10 W HN 0.292 nan 8.180 nan 0.000 0.535 11 T N 0.120 114.820 114.554 0.243 0.000 2.746 11 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 11 T C 1.876 176.570 174.700 -0.010 0.000 1.039 11 T CA 1.897 64.051 62.100 0.090 0.000 1.142 11 T CB -0.456 68.474 68.868 0.104 0.000 0.866 11 T HN 0.011 nan 8.240 nan 0.000 0.444 12 S N 0.899 116.614 115.700 0.025 0.000 2.402 12 S HA -0.005 4.464 4.470 -0.002 0.000 0.229 12 S C 1.590 176.153 174.600 -0.061 0.000 1.021 12 S CA 0.619 58.812 58.200 -0.011 0.000 0.974 12 S CB -0.406 62.809 63.200 0.025 0.000 0.800 12 S HN 0.514 nan 8.310 nan 0.000 0.484 13 F N 2.665 122.462 119.950 -0.255 0.000 2.084 13 F HA -0.015 4.511 4.527 -0.002 0.000 0.296 13 F C 1.737 177.252 175.800 -0.475 0.000 1.111 13 F CA 1.198 58.953 58.000 -0.407 0.000 1.224 13 F CB -0.611 37.986 39.000 -0.672 0.000 0.991 13 F HN 0.072 nan 8.300 nan 0.000 0.471 14 L N 0.220 121.038 121.223 -0.676 0.000 2.127 14 L HA -0.250 4.089 4.340 -0.002 0.000 0.211 14 L C 2.383 178.954 176.870 -0.498 0.000 1.089 14 L CA 1.588 56.023 54.840 -0.674 0.000 0.757 14 L CB -0.763 41.066 42.059 -0.383 0.000 0.899 14 L HN 0.144 nan 8.230 nan 0.000 0.434 15 K N -0.109 120.091 120.400 -0.334 0.000 2.155 15 K HA -0.103 4.216 4.320 -0.002 0.000 0.203 15 K C 2.325 178.767 176.600 -0.264 0.000 1.052 15 K CA 1.488 57.633 56.287 -0.236 0.000 0.948 15 K CB -0.124 32.293 32.500 -0.139 0.000 0.728 15 K HN 0.363 nan 8.250 nan 0.000 0.448 16 S N 1.004 116.510 115.700 -0.323 0.000 2.447 16 S HA -0.065 4.404 4.470 -0.002 0.000 0.233 16 S C 1.914 176.302 174.600 -0.352 0.000 1.006 16 S CA 0.647 58.685 58.200 -0.271 0.000 0.957 16 S CB -0.447 62.621 63.200 -0.221 0.000 0.773 16 S HN 0.193 nan 8.310 nan 0.000 0.507 17 I N 1.978 122.189 120.570 -0.600 0.000 2.394 17 I HA -0.086 4.083 4.170 -0.002 0.000 0.251 17 I C 3.034 178.901 176.117 -0.416 0.000 1.136 17 I CA 0.867 61.711 61.300 -0.761 0.000 1.425 17 I CB -0.676 36.615 38.000 -1.182 0.000 1.079 17 I HN 0.415 nan 8.210 nan 0.000 0.425 18 A N 0.834 123.475 122.820 -0.297 0.000 1.917 18 A HA -0.228 4.091 4.320 -0.002 0.000 0.219 18 A C 2.200 179.737 177.584 -0.079 0.000 1.182 18 A CA 2.296 54.237 52.037 -0.160 0.000 0.633 18 A CB -0.691 18.230 19.000 -0.132 0.000 0.819 18 A HN 0.526 nan 8.150 nan 0.000 0.448 19 S N -1.578 114.079 115.700 -0.071 0.000 2.583 19 S HA 0.330 4.799 4.470 -0.002 0.000 0.239 19 S C 0.104 174.718 174.600 0.023 0.000 0.966 19 S CA -0.670 57.514 58.200 -0.026 0.000 0.973 19 S CB -0.677 62.501 63.200 -0.038 0.000 0.794 19 S HN 0.323 nan 8.310 nan 0.000 0.463 20 F N 4.870 124.740 119.950 -0.133 0.000 2.612 20 F HA 0.141 4.667 4.527 -0.002 0.000 0.389 20 F C 0.820 176.613 175.800 -0.012 0.000 1.055 20 F CA -0.680 57.273 58.000 -0.080 0.000 1.232 20 F CB 0.231 39.191 39.000 -0.067 0.000 1.044 20 F HN 0.366 nan 8.300 nan 0.000 0.560 21 N N 3.026 121.390 118.700 -0.560 0.000 2.235 21 N HA 0.287 5.026 4.740 -0.002 0.000 0.209 21 N C 1.054 176.120 175.510 -0.740 0.000 1.122 21 N CA 0.300 53.055 53.050 -0.492 0.000 0.845 21 N CB 0.595 38.933 38.487 -0.249 0.000 1.004 21 N HN 0.886 nan 8.380 nan 0.000 0.499 22 G N -0.297 107.502 108.800 -1.667 0.000 2.241 22 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 22 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 22 G C -0.500 174.068 174.900 -0.554 0.000 0.998 22 G CA 0.187 44.675 45.100 -1.020 0.000 0.621 22 G HN 0.532 nan 8.290 nan 0.000 0.519 23 D N 1.209 121.321 120.400 -0.481 0.000 2.411 23 D HA 0.469 5.108 4.640 -0.002 0.000 0.225 23 D C 1.985 178.457 176.300 0.286 0.000 1.156 23 D CA -0.486 53.483 54.000 -0.052 0.000 0.874 23 D CB 0.398 41.169 40.800 -0.049 0.000 1.034 23 D HN 0.228 nan 8.370 nan 0.000 0.502 24 L N 2.310 123.794 121.223 0.434 0.000 2.189 24 L HA -0.206 4.133 4.340 -0.002 0.000 0.214 24 L C 2.176 179.212 176.870 0.276 0.000 1.097 24 L CA 0.773 55.883 54.840 0.450 0.000 0.764 24 L CB -0.289 41.906 42.059 0.226 0.000 0.900 24 L HN 0.288 nan 8.230 nan 0.000 0.436 25 S N -0.552 115.253 115.700 0.174 0.000 2.447 25 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 25 S C 2.102 176.777 174.600 0.125 0.000 1.006 25 S CA 1.193 59.463 58.200 0.116 0.000 0.957 25 S CB -0.172 63.075 63.200 0.079 0.000 0.773 25 S HN 0.646 nan 8.310 nan 0.000 0.507 26 S N 1.192 116.986 115.700 0.156 0.000 2.515 26 S HA 0.121 4.590 4.470 -0.002 0.000 0.231 26 S C 0.545 175.229 174.600 0.140 0.000 0.987 26 S CA 0.008 58.283 58.200 0.125 0.000 0.936 26 S CB -0.630 62.628 63.200 0.096 0.000 0.766 26 S HN 0.374 nan 8.310 nan 0.000 0.528 27 L N 3.392 124.730 121.223 0.191 0.000 2.410 27 L HA 0.194 4.533 4.340 -0.002 0.000 0.273 27 L C 0.682 177.669 176.870 0.194 0.000 1.144 27 L CA -0.426 54.522 54.840 0.180 0.000 0.863 27 L CB 0.653 42.869 42.059 0.261 0.000 1.140 27 L HN 0.327 nan 8.230 nan 0.000 0.463 28 S N 2.295 118.106 115.700 0.186 0.000 4.120 28 S HA 0.378 4.847 4.470 -0.002 0.000 0.215 28 S C 0.380 175.095 174.600 0.191 0.000 1.347 28 S CA -0.890 57.407 58.200 0.161 0.000 0.889 28 S CB 0.097 63.372 63.200 0.125 0.000 1.585 28 S HN 0.618 nan 8.310 nan 0.000 0.447 29 A N 3.847 126.677 122.820 0.017 0.000 2.454 29 A HA 0.559 4.878 4.320 -0.002 0.000 0.260 29 A C -2.155 175.237 177.584 -0.320 0.000 1.106 29 A CA -1.444 50.362 52.037 -0.386 0.000 0.780 29 A CB -0.307 18.493 19.000 -0.333 0.000 1.044 29 A HN 0.551 nan 8.150 nan 0.000 0.498 30 P HA 0.176 nan 4.420 nan 0.000 0.272 30 P C -1.994 175.038 177.300 -0.446 0.000 1.223 30 P CA -1.199 61.656 63.100 -0.408 0.000 0.784 30 P CB 0.189 31.425 31.700 -0.774 0.000 0.923 31 P HA -0.201 nan 4.420 nan 0.000 0.216 31 P C 1.063 178.286 177.300 -0.128 0.000 1.150 31 P CA 1.364 64.383 63.100 -0.135 0.000 0.843 31 P CB -0.529 31.182 31.700 0.019 0.000 0.787 32 F N -2.249 117.625 119.950 -0.126 0.000 2.546 32 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 32 F C 1.496 177.136 175.800 -0.267 0.000 1.120 32 F CA 0.612 58.472 58.000 -0.232 0.000 1.456 32 F CB -1.230 37.480 39.000 -0.482 0.000 1.088 32 F HN -0.171 nan 8.300 nan 0.000 0.572 33 I N 0.690 121.071 120.570 -0.316 0.000 3.941 33 I HA 0.308 4.477 4.170 -0.002 0.000 0.335 33 I C -0.202 175.843 176.117 -0.120 0.000 1.402 33 I CA -0.516 60.691 61.300 -0.154 0.000 1.112 33 I CB -0.212 37.661 38.000 -0.211 0.000 1.043 33 I HN -0.028 nan 8.210 nan 0.000 0.395 34 L N 0.163 121.312 121.223 -0.123 0.000 2.334 34 L HA 0.401 4.740 4.340 -0.002 0.000 0.277 34 L C 0.398 177.232 176.870 -0.060 0.000 1.075 34 L CA -0.380 54.398 54.840 -0.104 0.000 0.804 34 L CB 1.380 43.363 42.059 -0.127 0.000 1.174 34 L HN 0.046 nan 8.230 nan 0.000 0.438 35 S N 3.020 118.681 115.700 -0.064 0.000 2.509 35 S HA 0.511 4.980 4.470 -0.002 0.000 0.297 35 S C -1.891 172.655 174.600 -0.091 0.000 1.118 35 S CA -1.428 56.745 58.200 -0.046 0.000 1.074 35 S CB 1.572 64.767 63.200 -0.007 0.000 1.038 35 S HN 0.469 nan 8.310 nan 0.000 0.498 36 P HA 0.273 nan 4.420 nan 0.000 0.257 36 P C -0.409 176.819 177.300 -0.120 0.000 1.325 36 P CA 0.083 63.126 63.100 -0.095 0.000 0.850 36 P CB -0.194 31.477 31.700 -0.049 0.000 1.324 37 I N -0.178 120.323 120.570 -0.115 0.000 2.359 37 I HA 0.232 4.401 4.170 -0.002 0.000 0.294 37 I C 0.862 176.868 176.117 -0.185 0.000 0.987 37 I CA -0.830 60.403 61.300 -0.113 0.000 1.225 37 I CB 1.711 39.703 38.000 -0.012 0.000 1.366 37 I HN -0.142 nan 8.210 nan 0.000 0.466 38 S N 4.852 120.387 115.700 -0.274 0.000 2.601 38 S HA 0.343 4.812 4.470 -0.002 0.000 0.271 38 S C 1.062 175.510 174.600 -0.253 0.000 1.305 38 S CA -0.537 57.451 58.200 -0.352 0.000 1.022 38 S CB 0.840 63.847 63.200 -0.322 0.000 0.940 38 S HN 0.615 nan 8.310 nan 0.000 0.525 39 L N 3.012 124.014 121.223 -0.369 0.000 2.353 39 L HA -0.062 4.277 4.340 -0.002 0.000 0.220 39 L C 2.675 179.386 176.870 -0.266 0.000 1.133 39 L CA 1.423 55.927 54.840 -0.560 0.000 0.798 39 L CB -0.825 40.914 42.059 -0.534 0.000 0.922 39 L HN 0.940 nan 8.230 nan 0.000 0.445 40 T N -4.146 110.302 114.554 -0.176 0.000 2.962 40 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 40 T C 1.504 176.125 174.700 -0.132 0.000 1.088 40 T CA 0.836 62.885 62.100 -0.086 0.000 1.127 40 T CB -0.159 68.693 68.868 -0.028 0.000 0.883 40 T HN 0.402 nan 8.240 nan 0.000 0.493 41 E N 0.112 120.101 120.200 -0.350 0.000 2.274 41 E HA 0.025 4.374 4.350 -0.002 0.000 0.194 41 E C 1.341 177.697 176.600 -0.407 0.000 0.996 41 E CA 0.443 56.412 56.400 -0.719 0.000 0.840 41 E CB -0.227 28.937 29.700 -0.892 0.000 0.772 41 E HN 0.511 nan 8.360 nan 0.000 0.491 42 F N 1.230 120.859 119.950 -0.534 0.000 2.373 42 F HA -0.134 4.392 4.527 -0.002 0.000 0.300 42 F C 2.393 177.904 175.800 -0.481 0.000 1.080 42 F CA 0.675 58.295 58.000 -0.634 0.000 1.417 42 F CB -0.511 38.370 39.000 -0.198 0.000 1.070 42 F HN -0.103 nan 8.300 nan 0.000 0.546 43 S N -0.152 115.476 115.700 -0.120 0.000 2.419 43 S HA -0.240 4.229 4.470 -0.002 0.000 0.233 43 S C 2.076 176.663 174.600 -0.021 0.000 1.016 43 S CA 1.193 59.291 58.200 -0.170 0.000 0.974 43 S CB -0.523 62.619 63.200 -0.096 0.000 0.786 43 S HN 0.657 nan 8.310 nan 0.000 0.492 44 Q N -0.051 119.717 119.800 -0.053 0.000 2.291 44 Q HA -0.132 4.207 4.340 -0.002 0.000 0.205 44 Q C 0.954 177.053 176.000 0.165 0.000 0.970 44 Q CA 1.209 57.100 55.803 0.147 0.000 0.876 44 Q CB -0.599 28.194 28.738 0.092 0.000 0.935 44 Q HN 0.530 nan 8.270 nan 0.000 0.455 45 Y N -0.687 119.587 120.300 -0.042 0.000 2.651 45 Y HA -0.092 4.457 4.550 -0.002 0.000 0.296 45 Y C 0.898 176.627 175.900 -0.284 0.000 1.150 45 Y CA -0.023 57.937 58.100 -0.235 0.000 1.348 45 Y CB -0.604 37.573 38.460 -0.472 0.000 0.983 45 Y HN 0.236 nan 8.280 nan 0.000 0.555 46 W N -0.801 120.479 121.300 -0.033 0.000 3.047 46 W HA 0.329 4.988 4.660 -0.001 0.000 0.250 46 W C 1.193 177.744 176.519 0.053 0.000 1.314 46 W CA 0.945 58.291 57.345 0.002 0.000 1.540 46 W CB 0.290 29.783 29.460 0.056 0.000 1.127 46 W HN -0.094 nan 8.180 nan 0.000 0.679 47 A N -0.373 122.437 122.820 -0.016 0.000 2.958 47 A HA 0.213 4.532 4.320 -0.002 0.000 0.214 47 A C 0.589 177.772 177.584 -0.668 0.000 0.902 47 A CA -0.396 51.378 52.037 -0.439 0.000 1.136 47 A CB -0.338 17.920 19.000 -1.237 0.000 1.250 47 A HN 0.175 nan 8.150 nan 0.000 0.497 48 E N 0.046 120.098 120.200 -0.247 0.000 2.485 48 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 48 E C -0.659 175.634 176.600 -0.512 0.000 1.098 48 E CA 0.428 56.690 56.400 -0.231 0.000 0.878 48 E CB -0.124 29.512 29.700 -0.107 0.000 0.939 48 E HN 0.797 nan 8.360 nan 0.000 0.503 49 H N -0.968 118.039 119.070 -0.106 0.000 2.448 49 H HA 0.130 4.685 4.556 -0.002 0.000 0.237 49 H C -2.022 173.281 175.328 -0.041 0.000 1.391 49 H CA -1.790 54.249 56.048 -0.015 0.000 1.477 49 H CB 1.037 30.829 29.762 0.050 0.000 1.520 49 H HN 0.009 nan 8.280 nan 0.000 0.502 50 P HA -0.323 nan 4.420 nan 0.000 0.217 50 P C 1.832 179.076 177.300 -0.092 0.000 1.158 50 P CA 1.582 64.628 63.100 -0.090 0.000 0.887 50 P CB 0.443 32.191 31.700 0.081 0.000 0.792 51 E N 0.188 120.422 120.200 0.056 0.000 2.110 51 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 51 E C 1.922 178.507 176.600 -0.024 0.000 0.988 51 E CA 1.383 57.775 56.400 -0.014 0.000 0.804 51 E CB -1.297 28.516 29.700 0.189 0.000 0.745 51 E HN 0.287 nan 8.360 nan 0.000 0.458 52 L N -0.512 120.759 121.223 0.079 0.000 2.179 52 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 52 L C 2.632 179.540 176.870 0.063 0.000 1.096 52 L CA 0.834 55.736 54.840 0.103 0.000 0.779 52 L CB -0.498 41.658 42.059 0.162 0.000 0.922 52 L HN 0.011 nan 8.230 nan 0.000 0.443 53 F N 1.015 120.882 119.950 -0.138 0.000 2.171 53 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 53 F C 1.987 177.491 175.800 -0.493 0.000 1.090 53 F CA 1.548 59.259 58.000 -0.483 0.000 1.293 53 F CB -0.032 38.728 39.000 -0.400 0.000 1.013 53 F HN -0.113 nan 8.300 nan 0.000 0.486 54 L N -0.470 120.500 121.223 -0.422 0.000 2.477 54 L HA 0.014 4.353 4.340 -0.002 0.000 0.220 54 L C 2.146 178.754 176.870 -0.437 0.000 1.106 54 L CA 0.610 55.113 54.840 -0.562 0.000 0.851 54 L CB -0.648 41.071 42.059 -0.567 0.000 0.994 54 L HN 0.064 nan 8.230 nan 0.000 0.462 55 E N 1.608 121.703 120.200 -0.174 0.000 2.114 55 E HA -0.215 4.134 4.350 -0.002 0.000 0.199 55 E C -0.670 175.884 176.600 -0.076 0.000 1.008 55 E CA 1.891 58.325 56.400 0.055 0.000 0.810 55 E CB -1.001 28.743 29.700 0.072 0.000 0.739 55 E HN 0.247 nan 8.360 nan 0.000 0.456 56 P HA -0.145 nan 4.420 nan 0.000 0.218 56 P C 1.352 178.483 177.300 -0.281 0.000 1.148 56 P CA 2.071 65.033 63.100 -0.231 0.000 0.822 56 P CB -0.233 31.276 31.700 -0.317 0.000 0.784 57 S N -1.985 113.434 115.700 -0.469 0.000 2.481 57 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 57 S C 1.362 175.642 174.600 -0.533 0.000 0.996 57 S CA 0.787 58.665 58.200 -0.536 0.000 0.942 57 S CB -1.395 61.383 63.200 -0.705 0.000 0.768 57 S HN 0.005 nan 8.310 nan 0.000 0.520 58 F N 1.515 121.353 119.950 -0.185 0.000 2.765 58 F HA 0.498 5.024 4.527 -0.002 0.000 0.302 58 F C 0.666 176.218 175.800 -0.413 0.000 1.111 58 F CA -0.980 56.884 58.000 -0.226 0.000 1.359 58 F CB -0.194 38.702 39.000 -0.174 0.000 1.097 58 F HN 0.142 nan 8.300 nan 0.000 0.577 59 I N 2.031 122.479 120.570 -0.204 0.000 2.325 59 I HA 0.199 4.368 4.170 -0.002 0.000 0.291 59 I C -0.392 175.699 176.117 -0.044 0.000 1.019 59 I CA -0.460 60.736 61.300 -0.172 0.000 1.302 59 I CB 0.579 38.549 38.000 -0.051 0.000 1.401 59 I HN 0.128 nan 8.210 nan 0.000 0.485 60 N N 2.819 121.537 118.700 0.030 0.000 2.831 60 N HA 0.297 5.036 4.740 -0.002 0.000 0.276 60 N C -0.111 175.500 175.510 0.169 0.000 1.416 60 N CA -0.789 52.299 53.050 0.063 0.000 0.799 60 N CB 0.549 39.061 38.487 0.042 0.000 1.554 60 N HN 0.207 nan 8.380 nan 0.000 0.541 61 D N -0.907 119.569 120.400 0.128 0.000 2.265 61 D HA -0.089 4.550 4.640 -0.002 0.000 0.208 61 D C -0.076 176.394 176.300 0.283 0.000 0.977 61 D CA 1.160 55.276 54.000 0.193 0.000 0.871 61 D CB -0.143 40.711 40.800 0.090 0.000 0.925 61 D HN 0.523 nan 8.370 nan 0.000 0.485 62 D N -0.371 120.140 120.400 0.185 0.000 2.369 62 D HA 0.016 4.655 4.640 -0.002 0.000 0.211 62 D C 0.818 177.179 176.300 0.103 0.000 1.077 62 D CA 0.196 54.273 54.000 0.129 0.000 0.842 62 D CB 0.360 41.212 40.800 0.087 0.000 0.947 62 D HN 0.320 nan 8.370 nan 0.000 0.509 63 N N -0.762 118.024 118.700 0.142 0.000 1.938 63 N HA -0.133 4.606 4.740 -0.002 0.000 0.225 63 N C 1.347 176.958 175.510 0.168 0.000 1.400 63 N CA -0.290 52.837 53.050 0.130 0.000 0.772 63 N CB -0.877 37.735 38.487 0.208 0.000 1.124 63 N HN 0.149 nan 8.380 nan 0.000 0.513 64 Y N 1.601 121.979 120.300 0.129 0.000 2.228 64 Y HA -0.013 4.536 4.550 -0.002 0.000 0.285 64 Y C 1.419 177.409 175.900 0.150 0.000 1.178 64 Y CA 1.356 59.537 58.100 0.134 0.000 1.202 64 Y CB -0.440 38.069 38.460 0.081 0.000 0.974 64 Y HN -0.047 nan 8.280 nan 0.000 0.527 65 K N 0.532 120.624 120.400 -0.513 0.000 2.439 65 K HA -0.069 4.250 4.320 -0.002 0.000 0.197 65 K C 1.115 177.662 176.600 -0.088 0.000 1.041 65 K CA 1.311 57.418 56.287 -0.299 0.000 0.970 65 K CB -0.102 32.144 32.500 -0.424 0.000 0.773 65 K HN 0.605 nan 8.250 nan 0.000 0.479 66 E N -0.193 119.986 120.200 -0.036 0.000 2.474 66 E HA 0.025 4.374 4.350 -0.002 0.000 0.195 66 E C 0.089 176.587 176.600 -0.170 0.000 1.039 66 E CA 0.160 56.518 56.400 -0.070 0.000 0.881 66 E CB 0.374 30.036 29.700 -0.062 0.000 0.970 66 E HN 0.318 nan 8.360 nan 0.000 0.486 67 H N -0.165 118.927 119.070 0.037 0.000 2.591 67 H HA 0.272 4.827 4.556 -0.002 0.000 0.241 67 H C -0.980 174.393 175.328 0.074 0.000 1.292 67 H CA -0.218 55.869 56.048 0.066 0.000 1.022 67 H CB 0.558 30.380 29.762 0.100 0.000 1.875 67 H HN 0.017 nan 8.280 nan 0.000 0.570 68 C N 2.396 121.761 119.300 0.109 0.000 3.430 68 C HA 0.174 4.633 4.460 -0.002 0.000 0.268 68 C C 1.704 176.733 174.990 0.066 0.000 1.101 68 C CA -0.456 58.624 59.018 0.103 0.000 1.286 68 C CB -1.217 26.604 27.740 0.135 0.000 1.795 68 C HN 0.650 nan 8.230 nan 0.000 0.569 69 L N 2.199 123.449 121.223 0.044 0.000 2.013 69 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 69 L C 2.311 179.216 176.870 0.059 0.000 1.073 69 L CA 2.014 56.873 54.840 0.032 0.000 0.753 69 L CB -0.372 41.696 42.059 0.014 0.000 0.890 69 L HN 0.772 nan 8.230 nan 0.000 0.432 70 I N -3.203 117.421 120.570 0.089 0.000 3.291 70 I HA 0.042 4.211 4.170 -0.002 0.000 0.279 70 I C 0.163 176.358 176.117 0.129 0.000 1.294 70 I CA 0.796 62.169 61.300 0.121 0.000 1.428 70 I CB -0.245 37.868 38.000 0.188 0.000 1.070 70 I HN 0.089 nan 8.210 nan 0.000 0.478 71 D N -0.060 120.411 120.400 0.119 0.000 2.445 71 D HA 0.271 4.910 4.640 -0.002 0.000 0.236 71 D C -2.260 174.111 176.300 0.120 0.000 1.315 71 D CA -1.459 52.630 54.000 0.149 0.000 0.924 71 D CB 1.185 42.138 40.800 0.254 0.000 1.447 71 D HN -0.174 nan 8.370 nan 0.000 0.532 72 P HA -0.036 nan 4.420 nan 0.000 0.226 72 P C 0.150 177.476 177.300 0.044 0.000 1.146 72 P CA 0.902 64.028 63.100 0.043 0.000 0.773 72 P CB 0.307 32.020 31.700 0.022 0.000 0.772 73 E N -0.908 119.340 120.200 0.082 0.000 2.496 73 E HA 0.111 4.460 4.350 -0.002 0.000 0.202 73 E C -0.120 176.571 176.600 0.151 0.000 1.021 73 E CA -0.436 56.017 56.400 0.088 0.000 1.015 73 E CB 0.326 30.069 29.700 0.071 0.000 1.102 73 E HN -0.019 nan 8.360 nan 0.000 0.452 74 V N 1.876 121.911 119.914 0.202 0.000 2.720 74 V HA -0.131 3.988 4.120 -0.002 0.000 0.307 74 V C 1.618 177.898 176.094 0.311 0.000 1.071 74 V CA 0.707 63.178 62.300 0.285 0.000 1.199 74 V CB 1.288 33.292 31.823 0.301 0.000 0.900 74 V HN 0.296 nan 8.190 nan 0.000 0.494 75 E N 4.290 124.636 120.200 0.243 0.000 2.118 75 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 75 E C 0.645 177.328 176.600 0.138 0.000 0.992 75 E CA 1.397 57.903 56.400 0.177 0.000 0.804 75 E CB 0.022 29.788 29.700 0.110 0.000 0.741 75 E HN 1.007 nan 8.360 nan 0.000 0.458 76 S N -3.099 112.628 115.700 0.045 0.000 2.611 76 S HA 0.364 4.833 4.470 -0.002 0.000 0.268 76 S C -2.423 171.852 174.600 -0.542 0.000 1.156 76 S CA -0.729 57.264 58.200 -0.344 0.000 0.817 76 S CB 1.646 64.733 63.200 -0.188 0.000 1.122 76 S HN -0.103 nan 8.310 nan 0.000 0.466 77 P HA 0.003 nan 4.420 nan 0.000 0.219 77 P C 0.861 178.079 177.300 -0.137 0.000 1.150 77 P CA 1.273 64.097 63.100 -0.460 0.000 0.814 77 P CB 0.000 31.457 31.700 -0.406 0.000 0.787 78 E N -0.091 120.032 120.200 -0.128 0.000 2.110 78 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 78 E C 1.972 178.598 176.600 0.043 0.000 0.988 78 E CA 0.772 57.159 56.400 -0.023 0.000 0.804 78 E CB -1.071 28.608 29.700 -0.034 0.000 0.745 78 E HN 0.124 nan 8.360 nan 0.000 0.458 79 L N 0.057 121.301 121.223 0.034 0.000 2.131 79 L HA 0.089 4.428 4.340 -0.002 0.000 0.206 79 L C 1.972 178.901 176.870 0.097 0.000 1.087 79 L CA 1.668 56.565 54.840 0.095 0.000 0.767 79 L CB -0.725 41.416 42.059 0.136 0.000 0.917 79 L HN 0.100 nan 8.230 nan 0.000 0.441 80 A N -0.531 122.351 122.820 0.103 0.000 1.930 80 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 80 A C 2.420 180.061 177.584 0.095 0.000 1.175 80 A CA 1.501 53.617 52.037 0.132 0.000 0.627 80 A CB -0.460 18.678 19.000 0.230 0.000 0.815 80 A HN 0.459 nan 8.150 nan 0.000 0.443 81 R N -1.791 118.757 120.500 0.080 0.000 2.115 81 R HA -0.055 4.284 4.340 -0.002 0.000 0.226 81 R C 2.112 178.441 176.300 0.048 0.000 1.100 81 R CA 1.458 57.589 56.100 0.052 0.000 0.980 81 R CB -0.320 30.024 30.300 0.072 0.000 0.875 81 R HN 0.569 nan 8.270 nan 0.000 0.445 82 M N 0.812 120.491 119.600 0.132 0.000 2.229 82 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 82 M C 1.679 178.038 176.300 0.099 0.000 1.063 82 M CA 1.590 56.990 55.300 0.167 0.000 1.114 82 M CB -0.147 32.578 32.600 0.208 0.000 1.387 82 M HN 0.066 nan 8.290 nan 0.000 0.420 83 L N -0.425 120.843 121.223 0.074 0.000 2.056 83 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 83 L C 2.526 179.500 176.870 0.172 0.000 1.078 83 L CA 1.099 55.996 54.840 0.096 0.000 0.749 83 L CB -1.023 41.045 42.059 0.015 0.000 0.901 83 L HN 0.426 nan 8.230 nan 0.000 0.433 84 A N -0.504 122.369 122.820 0.089 0.000 1.898 84 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 84 A C 2.295 179.918 177.584 0.065 0.000 1.181 84 A CA 1.580 53.649 52.037 0.054 0.000 0.620 84 A CB -0.748 18.258 19.000 0.010 0.000 0.819 84 A HN 0.189 nan 8.150 nan 0.000 0.442 85 V N -0.281 119.629 119.914 -0.007 0.000 2.407 85 V HA -0.208 3.912 4.120 -0.002 0.000 0.248 85 V C 2.706 178.971 176.094 0.286 0.000 1.055 85 V CA 2.403 64.721 62.300 0.029 0.000 1.049 85 V CB -1.167 30.422 31.823 -0.390 0.000 0.662 85 V HN 0.595 nan 8.190 nan 0.000 0.455 86 T N -0.603 114.087 114.554 0.226 0.000 2.788 86 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 86 T C 1.964 176.856 174.700 0.319 0.000 1.044 86 T CA 1.737 64.008 62.100 0.286 0.000 1.139 86 T CB -0.157 68.851 68.868 0.234 0.000 0.867 86 T HN 0.448 nan 8.240 nan 0.000 0.454 87 K N -0.451 120.122 120.400 0.288 0.000 2.097 87 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 87 K C 2.163 178.661 176.600 -0.169 0.000 1.050 87 K CA 1.153 57.406 56.287 -0.057 0.000 0.938 87 K CB -0.199 32.086 32.500 -0.358 0.000 0.718 87 K HN 0.484 nan 8.250 nan 0.000 0.442 88 W N 0.856 122.082 121.300 -0.123 0.000 2.355 88 W HA -0.234 4.425 4.660 -0.002 0.000 0.309 88 W C 1.649 178.147 176.519 -0.034 0.000 1.206 88 W CA 1.345 58.637 57.345 -0.087 0.000 1.284 88 W CB -0.750 28.714 29.460 0.006 0.000 1.145 88 W HN 0.099 nan 8.180 nan 0.000 0.502 89 F N 1.447 121.106 119.950 -0.484 0.000 2.095 89 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 89 F C 2.112 177.548 175.800 -0.608 0.000 1.104 89 F CA 2.173 59.699 58.000 -0.790 0.000 1.232 89 F CB -0.933 37.887 39.000 -0.300 0.000 0.987 89 F HN -0.158 nan 8.300 nan 0.000 0.475 90 I N 0.669 120.902 120.570 -0.561 0.000 2.208 90 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 90 I C 2.761 178.491 176.117 -0.646 0.000 1.097 90 I CA 1.815 62.738 61.300 -0.629 0.000 1.363 90 I CB -1.975 35.807 38.000 -0.363 0.000 1.051 90 I HN 0.377 nan 8.210 nan 0.000 0.413 91 S N 0.176 115.416 115.700 -0.767 0.000 2.442 91 S HA -0.152 4.317 4.470 -0.002 0.000 0.236 91 S C 1.966 176.358 174.600 -0.347 0.000 1.007 91 S CA 1.491 59.304 58.200 -0.644 0.000 0.965 91 S CB -0.989 61.794 63.200 -0.694 0.000 0.773 91 S HN 0.631 nan 8.310 nan 0.000 0.504 92 T N 0.488 114.677 114.554 -0.609 0.000 2.985 92 T HA 0.197 4.546 4.350 -0.002 0.000 0.266 92 T C 1.798 176.104 174.700 -0.656 0.000 1.076 92 T CA 0.601 62.330 62.100 -0.619 0.000 1.135 92 T CB -0.724 67.590 68.868 -0.923 0.000 0.890 92 T HN 0.403 nan 8.240 nan 0.000 0.480 93 L N 0.723 121.533 121.223 -0.690 0.000 2.042 93 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 93 L C 3.013 179.701 176.870 -0.303 0.000 1.076 93 L CA 1.878 56.322 54.840 -0.661 0.000 0.749 93 L CB -0.655 40.890 42.059 -0.858 0.000 0.893 93 L HN 0.287 nan 8.230 nan 0.000 0.432 94 K N -0.004 120.410 120.400 0.023 0.000 2.057 94 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 94 K C 2.261 178.769 176.600 -0.155 0.000 1.049 94 K CA 1.660 58.032 56.287 0.142 0.000 0.931 94 K CB 0.064 32.662 32.500 0.164 0.000 0.714 94 K HN 0.156 nan 8.250 nan 0.000 0.440 95 S N 0.977 116.496 115.700 -0.302 0.000 2.348 95 S HA -0.135 4.334 4.470 -0.002 0.000 0.221 95 S C 1.863 175.742 174.600 -1.203 0.000 1.033 95 S CA 1.044 58.907 58.200 -0.562 0.000 1.010 95 S CB -0.220 62.771 63.200 -0.348 0.000 0.891 95 S HN 0.359 nan 8.310 nan 0.000 0.442 96 Q N -0.018 119.113 119.800 -1.115 0.000 2.077 96 Q HA -0.128 4.211 4.340 -0.002 0.000 0.206 96 Q C 1.369 176.595 176.000 -1.290 0.000 0.989 96 Q CA 1.669 56.628 55.803 -1.407 0.000 0.853 96 Q CB -0.334 27.360 28.738 -1.740 0.000 0.907 96 Q HN 0.753 nan 8.270 nan 0.000 0.418 97 Y N -2.675 117.354 120.300 -0.452 0.000 2.481 97 Y HA 0.149 4.698 4.550 -0.002 0.000 0.247 97 Y C 1.774 177.630 175.900 -0.073 0.000 1.151 97 Y CA -0.414 57.552 58.100 -0.224 0.000 1.238 97 Y CB 0.573 38.909 38.460 -0.207 0.000 1.179 97 Y HN 0.072 nan 8.280 nan 0.000 0.524 98 C N -1.648 117.637 119.300 -0.026 0.000 3.559 98 C HA 0.142 4.601 4.460 -0.002 0.000 0.314 98 C C 2.412 177.347 174.990 -0.092 0.000 1.419 98 C CA 0.117 59.139 59.018 0.006 0.000 1.775 98 C CB -0.427 27.346 27.740 0.055 0.000 2.430 98 C HN 0.409 nan 8.230 nan 0.000 0.686 99 S N 2.053 117.609 115.700 -0.240 0.000 2.365 99 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 99 S C 1.970 176.500 174.600 -0.116 0.000 1.039 99 S CA 1.736 59.804 58.200 -0.220 0.000 1.033 99 S CB -0.176 62.778 63.200 -0.411 0.000 0.887 99 S HN 0.570 nan 8.310 nan 0.000 0.447 100 R N 1.495 121.937 120.500 -0.097 0.000 2.148 100 R HA 0.132 4.471 4.340 -0.002 0.000 0.223 100 R C 1.871 178.174 176.300 0.004 0.000 1.088 100 R CA 0.984 57.070 56.100 -0.023 0.000 0.985 100 R CB -0.636 29.680 30.300 0.026 0.000 0.880 100 R HN 0.375 nan 8.270 nan 0.000 0.451 101 N N 0.404 119.109 118.700 0.008 0.000 2.166 101 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 101 N C 1.222 176.729 175.510 -0.005 0.000 1.019 101 N CA 1.342 54.402 53.050 0.017 0.000 0.856 101 N CB 0.054 38.550 38.487 0.015 0.000 0.993 101 N HN 0.370 nan 8.380 nan 0.000 0.426 102 E N -0.311 119.878 120.200 -0.017 0.000 2.046 102 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 102 E C 1.868 178.462 176.600 -0.011 0.000 0.982 102 E CA 1.402 57.792 56.400 -0.017 0.000 0.800 102 E CB -0.094 29.596 29.700 -0.016 0.000 0.756 102 E HN 0.437 nan 8.360 nan 0.000 0.449 103 S N 0.332 116.024 115.700 -0.014 0.000 2.446 103 S HA 0.050 4.519 4.470 -0.002 0.000 0.225 103 S C 1.850 176.449 174.600 -0.002 0.000 1.016 103 S CA 0.375 58.567 58.200 -0.012 0.000 0.943 103 S CB 0.001 63.183 63.200 -0.030 0.000 0.786 103 S HN 0.132 nan 8.310 nan 0.000 0.508 104 L N -0.191 121.036 121.223 0.008 0.000 2.781 104 L HA 0.486 4.825 4.340 -0.002 0.000 0.245 104 L C 1.824 178.718 176.870 0.040 0.000 1.118 104 L CA 0.345 55.200 54.840 0.026 0.000 0.918 104 L CB 0.156 42.236 42.059 0.035 0.000 1.246 104 L HN 0.540 nan 8.230 nan 0.000 0.526 105 G N 0.684 109.500 108.800 0.026 0.000 2.238 105 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 105 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 105 G C 0.234 175.157 174.900 0.038 0.000 0.996 105 G CA 0.164 45.277 45.100 0.022 0.000 0.632 105 G HN 0.545 nan 8.290 nan 0.000 0.503 106 S N -1.340 114.398 115.700 0.064 0.000 2.663 106 S HA 0.542 5.011 4.470 -0.002 0.000 0.264 106 S C -1.013 173.648 174.600 0.103 0.000 1.112 106 S CA 0.222 58.478 58.200 0.094 0.000 0.823 106 S CB 1.602 64.873 63.200 0.119 0.000 1.111 106 S HN 1.121 nan 8.310 nan 0.000 0.476 107 E N 1.008 121.288 120.200 0.134 0.000 2.373 107 E HA 0.572 4.921 4.350 -0.002 0.000 0.267 107 E C -0.686 175.983 176.600 0.114 0.000 1.032 107 E CA 0.251 56.726 56.400 0.126 0.000 0.889 107 E CB 0.537 30.322 29.700 0.142 0.000 0.984 107 E HN 0.554 nan 8.360 nan 0.000 0.425 108 K N 2.297 122.756 120.400 0.098 0.000 2.439 108 K HA 0.301 4.620 4.320 -0.002 0.000 0.260 108 K C -0.865 175.763 176.600 0.047 0.000 1.032 108 K CA -1.144 55.183 56.287 0.067 0.000 0.882 108 K CB 1.516 34.043 32.500 0.046 0.000 1.420 108 K HN 0.314 nan 8.250 nan 0.000 0.455 109 K N 3.443 123.842 120.400 -0.001 0.000 2.349 109 K HA 0.154 4.473 4.320 -0.002 0.000 0.289 109 K C -2.197 174.367 176.600 -0.061 0.000 1.064 109 K CA -1.376 54.894 56.287 -0.028 0.000 0.947 109 K CB 0.475 32.941 32.500 -0.057 0.000 1.007 109 K HN 0.224 nan 8.250 nan 0.000 0.478 110 P HA 0.064 nan 4.420 nan 0.000 0.276 110 P C -0.453 176.707 177.300 -0.232 0.000 1.252 110 P CA -0.388 62.627 63.100 -0.141 0.000 0.802 110 P CB 0.804 32.376 31.700 -0.214 0.000 1.035 111 L N 1.578 122.589 121.223 -0.353 0.000 2.410 111 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 111 L C 1.417 178.047 176.870 -0.400 0.000 1.152 111 L CA 0.000 54.512 54.840 -0.548 0.000 0.855 111 L CB -0.405 41.007 42.059 -1.079 0.000 1.129 111 L HN 0.457 nan 8.230 nan 0.000 0.463 112 N N 4.633 123.196 118.700 -0.229 0.000 2.399 112 N HA 0.183 4.922 4.740 -0.002 0.000 0.259 112 N C -2.360 173.245 175.510 0.158 0.000 1.160 112 N CA -1.452 51.580 53.050 -0.029 0.000 0.946 112 N CB 0.842 39.372 38.487 0.072 0.000 1.156 112 N HN 0.289 nan 8.380 nan 0.000 0.489 113 P HA -0.040 nan 4.420 nan 0.000 0.266 113 P C -0.731 176.741 177.300 0.286 0.000 1.193 113 P CA 0.215 63.429 63.100 0.190 0.000 0.770 113 P CB 0.259 31.939 31.700 -0.033 0.000 0.836 114 F N 1.380 121.470 119.950 0.232 0.000 2.377 114 F HA 0.472 4.998 4.527 -0.002 0.000 0.328 114 F C 0.047 175.764 175.800 -0.138 0.000 1.094 114 F CA -1.785 56.171 58.000 -0.073 0.000 1.093 114 F CB 0.010 38.872 39.000 -0.231 0.000 1.214 114 F HN 0.062 nan 8.300 nan 0.000 0.518 115 L N 3.997 125.154 121.223 -0.110 0.000 2.559 115 L HA 0.374 4.713 4.340 -0.002 0.000 0.274 115 L C 0.969 177.594 176.870 -0.409 0.000 1.205 115 L CA 1.448 56.126 54.840 -0.269 0.000 0.907 115 L CB 0.114 41.943 42.059 -0.382 0.000 1.153 115 L HN 1.129 nan 8.230 nan 0.000 0.490 116 G N 2.556 111.200 108.800 -0.260 0.000 2.213 116 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.236 116 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.236 116 G C 0.349 175.242 174.900 -0.013 0.000 0.991 116 G CA 0.176 45.299 45.100 0.039 0.000 0.629 116 G HN 0.836 nan 8.290 nan 0.000 0.517 117 E N 0.666 120.588 120.200 -0.464 0.000 2.452 117 E HA 0.395 4.744 4.350 -0.002 0.000 0.261 117 E C 0.296 176.796 176.600 -0.167 0.000 0.987 117 E CA 0.122 56.110 56.400 -0.686 0.000 0.926 117 E CB 0.128 29.096 29.700 -1.219 0.000 0.934 117 E HN 0.447 nan 8.360 nan 0.000 0.452 118 L N 4.186 125.420 121.223 0.017 0.000 2.341 118 L HA 0.612 4.951 4.340 -0.002 0.000 0.267 118 L C -0.850 176.201 176.870 0.301 0.000 1.009 118 L CA -1.118 53.819 54.840 0.162 0.000 0.819 118 L CB 1.441 43.588 42.059 0.146 0.000 1.323 118 L HN 0.544 nan 8.230 nan 0.000 0.425 119 F N 2.918 122.963 119.950 0.159 0.000 2.653 119 F HA 0.623 5.149 4.527 -0.002 0.000 0.327 119 F C -0.931 174.928 175.800 0.098 0.000 1.195 119 F CA -0.780 57.283 58.000 0.106 0.000 0.993 119 F CB 1.511 40.541 39.000 0.050 0.000 1.259 119 F HN 0.140 nan 8.300 nan 0.000 0.478 120 V N 3.033 122.640 119.914 -0.512 0.000 2.962 120 V HA 1.125 5.244 4.120 -0.002 0.000 0.313 120 V C -0.462 175.248 176.094 -0.640 0.000 1.099 120 V CA -0.082 61.939 62.300 -0.465 0.000 0.971 120 V CB 1.221 32.940 31.823 -0.174 0.000 1.028 120 V HN 1.295 nan 8.190 nan 0.000 0.430 121 G N 2.076 110.554 108.800 -0.537 0.000 2.428 121 G HA2 0.702 4.661 3.960 -0.002 0.000 0.304 121 G HA3 0.702 4.661 3.960 -0.002 0.000 0.304 121 G C -1.570 173.064 174.900 -0.444 0.000 1.303 121 G CA -0.398 44.405 45.100 -0.495 0.000 0.825 121 G HN 1.396 nan 8.290 nan 0.000 0.484 122 K N -1.232 118.901 120.400 -0.445 0.000 2.568 122 K HA 0.443 4.762 4.320 -0.002 0.000 0.273 122 K C -1.793 174.618 176.600 -0.316 0.000 0.951 122 K CA -1.076 55.029 56.287 -0.304 0.000 0.854 122 K CB 1.914 34.336 32.500 -0.131 0.000 1.424 122 K HN 0.490 nan 8.250 nan 0.000 0.427 123 W N 2.719 123.983 121.300 -0.061 0.000 2.291 123 W HA 0.207 4.866 4.660 -0.002 0.000 0.312 123 W C 0.397 176.941 176.519 0.041 0.000 1.061 123 W CA -0.282 57.063 57.345 0.000 0.000 1.296 123 W CB 1.415 30.879 29.460 0.005 0.000 1.223 123 W HN 0.855 nan 8.180 nan 0.000 0.421 124 E N 1.960 122.277 120.200 0.194 0.000 2.274 124 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 124 E C 0.369 177.094 176.600 0.209 0.000 0.996 124 E CA 0.388 56.884 56.400 0.160 0.000 0.840 124 E CB 0.062 29.817 29.700 0.092 0.000 0.772 124 E HN 0.383 nan 8.360 nan 0.000 0.491 125 N N 1.292 120.155 118.700 0.270 0.000 2.705 125 N HA -0.213 4.526 4.740 -0.002 0.000 0.255 125 N C 0.192 175.799 175.510 0.162 0.000 1.008 125 N CA 0.828 54.060 53.050 0.305 0.000 0.742 125 N CB -0.789 37.975 38.487 0.461 0.000 0.906 125 N HN 0.357 nan 8.380 nan 0.000 0.541 126 K N 0.327 120.783 120.400 0.093 0.000 2.209 126 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 126 K C 1.111 177.662 176.600 -0.082 0.000 1.048 126 K CA 1.050 57.348 56.287 0.018 0.000 0.940 126 K CB 0.114 32.623 32.500 0.016 0.000 0.729 126 K HN 0.231 nan 8.250 nan 0.000 0.451 127 E N -0.192 119.901 120.200 -0.177 0.000 2.481 127 E HA -0.009 4.340 4.350 -0.002 0.000 0.195 127 E C -0.301 175.796 176.600 -0.840 0.000 1.047 127 E CA 0.613 56.735 56.400 -0.464 0.000 0.867 127 E CB 0.199 29.569 29.700 -0.550 0.000 0.858 127 E HN 0.286 nan 8.360 nan 0.000 0.513 128 H N -0.469 118.443 119.070 -0.263 0.000 2.607 128 H HA 0.121 4.675 4.556 -0.002 0.000 0.248 128 H C -1.974 173.215 175.328 -0.231 0.000 1.355 128 H CA -1.631 54.126 56.048 -0.486 0.000 1.524 128 H CB 1.120 30.033 29.762 -1.416 0.000 1.563 128 H HN 0.015 nan 8.280 nan 0.000 0.509 129 P HA -0.224 nan 4.420 nan 0.000 0.218 129 P C 1.370 178.748 177.300 0.130 0.000 1.146 129 P CA 1.270 64.401 63.100 0.051 0.000 0.813 129 P CB 0.463 32.174 31.700 0.019 0.000 0.778 130 E N -0.726 119.554 120.200 0.134 0.000 2.208 130 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 130 E C 1.774 178.677 176.600 0.505 0.000 0.988 130 E CA 0.835 57.387 56.400 0.254 0.000 0.828 130 E CB -1.016 28.786 29.700 0.170 0.000 0.763 130 E HN 0.148 nan 8.360 nan 0.000 0.478 131 F N 2.082 122.178 119.950 0.243 0.000 2.084 131 F HA 0.163 4.689 4.527 -0.002 0.000 0.296 131 F C 1.947 177.869 175.800 0.203 0.000 1.111 131 F CA 1.204 59.365 58.000 0.269 0.000 1.224 131 F CB -1.099 38.041 39.000 0.234 0.000 0.991 131 F HN 0.301 nan 8.300 nan 0.000 0.471 132 G N -0.126 108.908 108.800 0.390 0.000 2.757 132 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.638 132 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.638 132 G C -0.436 174.615 174.900 0.252 0.000 1.344 132 G CA -0.381 44.875 45.100 0.259 0.000 0.855 132 G HN 0.351 nan 8.290 nan 0.000 0.537 133 E N -0.510 119.808 120.200 0.196 0.000 2.338 133 E HA 0.542 4.891 4.350 -0.002 0.000 0.272 133 E C -0.139 176.561 176.600 0.166 0.000 1.029 133 E CA 0.038 56.544 56.400 0.178 0.000 0.872 133 E CB 0.526 30.309 29.700 0.138 0.000 1.015 133 E HN 0.476 nan 8.360 nan 0.000 0.417 134 T N 3.441 118.101 114.554 0.177 0.000 2.809 134 T HA 0.331 4.680 4.350 -0.002 0.000 0.284 134 T C -0.786 173.938 174.700 0.041 0.000 0.992 134 T CA -0.634 61.542 62.100 0.126 0.000 0.957 134 T CB 1.186 70.149 68.868 0.158 0.000 0.942 134 T HN 0.208 nan 8.240 nan 0.000 0.439 135 V N 4.433 124.155 119.914 -0.319 0.000 2.472 135 V HA 0.557 4.676 4.120 -0.002 0.000 0.290 135 V C -0.289 175.429 176.094 -0.628 0.000 1.037 135 V CA -0.885 61.061 62.300 -0.590 0.000 0.908 135 V CB 1.502 32.691 31.823 -1.057 0.000 0.985 135 V HN 0.695 nan 8.190 nan 0.000 0.454 136 L N 6.475 127.437 121.223 -0.435 0.000 2.313 136 L HA 0.679 5.018 4.340 -0.002 0.000 0.283 136 L C -1.004 175.639 176.870 -0.378 0.000 1.013 136 L CA 0.076 54.743 54.840 -0.288 0.000 0.816 136 L CB 1.242 43.217 42.059 -0.141 0.000 1.236 136 L HN 0.552 nan 8.230 nan 0.000 0.419 137 L N 4.521 125.577 121.223 -0.279 0.000 2.376 137 L HA 0.629 4.968 4.340 -0.002 0.000 0.275 137 L C -0.380 176.624 176.870 0.225 0.000 0.987 137 L CA -0.416 54.316 54.840 -0.180 0.000 0.828 137 L CB 1.910 43.683 42.059 -0.477 0.000 1.249 137 L HN 0.697 nan 8.230 nan 0.000 0.409 138 S N 2.771 118.682 115.700 0.353 0.000 2.557 138 S HA 0.519 4.988 4.470 -0.002 0.000 0.291 138 S C -1.179 173.641 174.600 0.367 0.000 1.116 138 S CA -0.495 57.927 58.200 0.371 0.000 0.992 138 S CB 1.686 65.089 63.200 0.339 0.000 1.028 138 S HN 0.709 nan 8.310 nan 0.000 0.484 139 E N 2.809 123.130 120.200 0.201 0.000 2.314 139 E HA 0.370 4.719 4.350 -0.002 0.000 0.272 139 E C -1.372 175.157 176.600 -0.118 0.000 0.884 139 E CA -0.681 55.771 56.400 0.087 0.000 0.753 139 E CB 1.414 31.253 29.700 0.231 0.000 1.213 139 E HN 0.446 nan 8.360 nan 0.000 0.432 140 Q N 3.347 123.073 119.800 -0.124 0.000 2.423 140 Q HA 0.160 4.499 4.340 -0.002 0.000 0.235 140 Q C 0.323 176.200 176.000 -0.206 0.000 1.100 140 Q CA -0.019 55.677 55.803 -0.178 0.000 0.908 140 Q CB 1.009 29.634 28.738 -0.189 0.000 1.312 140 Q HN 0.533 nan 8.270 nan 0.000 0.497 141 V N 0.459 120.139 119.914 -0.391 0.000 3.461 141 V HA 0.271 4.390 4.120 -0.002 0.000 0.267 141 V C 0.497 176.392 176.094 -0.331 0.000 1.186 141 V CA 0.487 62.449 62.300 -0.563 0.000 1.154 141 V CB -0.023 30.866 31.823 -1.558 0.000 0.802 141 V HN 0.466 nan 8.190 nan 0.000 0.474 142 S N -1.541 114.047 115.700 -0.186 0.000 2.535 142 S HA 0.555 5.024 4.470 -0.002 0.000 0.272 142 S C -0.211 174.410 174.600 0.034 0.000 1.149 142 S CA -0.152 58.042 58.200 -0.011 0.000 0.888 142 S CB 1.832 65.056 63.200 0.040 0.000 1.110 142 S HN 0.560 nan 8.310 nan 0.000 0.463 143 H N 2.326 121.395 119.070 -0.002 0.000 2.695 143 H HA 0.393 4.948 4.556 -0.002 0.000 0.267 143 H C 0.125 175.505 175.328 0.088 0.000 0.973 143 H CA 0.822 56.883 56.048 0.023 0.000 1.223 143 H CB 0.332 30.106 29.762 0.020 0.000 1.442 143 H HN 0.629 nan 8.280 nan 0.000 0.478 144 H N 2.178 121.231 119.070 -0.028 0.000 2.645 144 H HA 0.331 4.886 4.556 -0.002 0.000 0.257 144 H C -2.402 172.916 175.328 -0.016 0.000 1.269 144 H CA -2.109 53.899 56.048 -0.067 0.000 1.409 144 H CB 0.528 30.295 29.762 0.008 0.000 1.434 144 H HN 0.307 nan 8.280 nan 0.000 0.505 145 P HA 0.350 nan 4.420 nan 0.000 0.281 145 P C -2.922 174.308 177.300 -0.118 0.000 1.281 145 P CA -2.193 60.771 63.100 -0.227 0.000 0.811 145 P CB 1.176 32.742 31.700 -0.223 0.000 1.154 146 P HA 0.151 nan 4.420 nan 0.000 0.271 146 P C -0.855 176.419 177.300 -0.044 0.000 1.226 146 P CA 0.345 63.394 63.100 -0.086 0.000 0.765 146 P CB 0.413 32.055 31.700 -0.097 0.000 0.835 147 V N 3.911 123.794 119.914 -0.052 0.000 2.668 147 V HA 0.365 4.484 4.120 -0.002 0.000 0.304 147 V C -0.193 175.823 176.094 -0.129 0.000 1.071 147 V CA -0.400 61.876 62.300 -0.040 0.000 0.894 147 V CB 2.419 34.216 31.823 -0.043 0.000 1.008 147 V HN 0.360 nan 8.190 nan 0.000 0.425 148 T N 4.044 118.571 114.554 -0.046 0.000 2.779 148 T HA 0.780 5.129 4.350 -0.002 0.000 0.280 148 T C -0.008 174.656 174.700 -0.060 0.000 0.987 148 T CA -0.239 61.826 62.100 -0.058 0.000 0.966 148 T CB 1.679 70.578 68.868 0.052 0.000 0.933 148 T HN 0.978 nan 8.240 nan 0.000 0.442 149 A N 3.322 125.924 122.820 -0.364 0.000 2.337 149 A HA 0.999 5.318 4.320 -0.002 0.000 0.331 149 A C -0.867 176.343 177.584 -0.623 0.000 1.137 149 A CA -0.805 50.792 52.037 -0.732 0.000 0.807 149 A CB 0.644 18.773 19.000 -1.452 0.000 1.250 149 A HN 0.846 nan 8.150 nan 0.000 0.468 150 F N -1.079 118.668 119.950 -0.339 0.000 2.713 150 F HA 0.837 5.363 4.527 -0.002 0.000 0.311 150 F C -0.506 175.391 175.800 0.163 0.000 1.141 150 F CA -0.778 57.239 58.000 0.028 0.000 0.939 150 F CB 1.362 40.372 39.000 0.015 0.000 1.325 150 F HN 0.621 nan 8.300 nan 0.000 0.453 151 S N 1.117 116.970 115.700 0.255 0.000 2.543 151 S HA 0.786 5.255 4.470 -0.002 0.000 0.271 151 S C -1.772 172.801 174.600 -0.046 0.000 1.148 151 S CA -0.513 57.656 58.200 -0.052 0.000 0.914 151 S CB 1.088 63.788 63.200 -0.833 0.000 1.096 151 S HN 0.719 nan 8.310 nan 0.000 0.471 152 I N 5.374 125.964 120.570 0.034 0.000 2.447 152 I HA 0.581 4.750 4.170 -0.002 0.000 0.287 152 I C -1.211 174.958 176.117 0.087 0.000 1.023 152 I CA -0.788 60.456 61.300 -0.093 0.000 1.083 152 I CB 1.524 39.445 38.000 -0.131 0.000 1.245 152 I HN 0.659 nan 8.210 nan 0.000 0.434 153 F N 3.991 123.956 119.950 0.025 0.000 2.601 153 F HA 0.538 5.064 4.527 -0.002 0.000 0.309 153 F C -0.863 175.008 175.800 0.119 0.000 1.089 153 F CA -0.940 57.115 58.000 0.091 0.000 0.940 153 F CB 1.345 40.364 39.000 0.032 0.000 1.273 153 F HN 0.284 nan 8.300 nan 0.000 0.450 154 N N 2.455 121.354 118.700 0.332 0.000 2.626 154 N HA 0.160 4.899 4.740 -0.002 0.000 0.249 154 N C -0.431 175.193 175.510 0.190 0.000 1.021 154 N CA -0.230 52.953 53.050 0.221 0.000 0.886 154 N CB 0.952 39.523 38.487 0.140 0.000 1.149 154 N HN 0.769 nan 8.380 nan 0.000 0.517 155 D N 2.295 122.842 120.400 0.245 0.000 2.144 155 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 155 D C 1.606 177.965 176.300 0.099 0.000 0.984 155 D CA 1.113 55.212 54.000 0.165 0.000 0.834 155 D CB 0.419 41.330 40.800 0.185 0.000 0.955 155 D HN 0.609 nan 8.370 nan 0.000 0.465 156 K N 0.466 120.931 120.400 0.108 0.000 2.009 156 K HA -0.093 4.226 4.320 -0.002 0.000 0.210 156 K C 1.196 177.820 176.600 0.041 0.000 1.049 156 K CA 1.133 57.473 56.287 0.089 0.000 0.929 156 K CB 0.141 32.717 32.500 0.127 0.000 0.714 156 K HN 0.013 nan 8.250 nan 0.000 0.440 157 N N 0.845 119.541 118.700 -0.007 0.000 2.270 157 N HA 0.016 4.755 4.740 -0.002 0.000 0.198 157 N C -0.783 174.634 175.510 -0.155 0.000 1.117 157 N CA 0.233 53.207 53.050 -0.127 0.000 0.845 157 N CB 0.629 38.947 38.487 -0.281 0.000 0.980 157 N HN 0.171 nan 8.380 nan 0.000 0.486 158 K N 0.189 120.545 120.400 -0.074 0.000 3.150 158 K HA -0.119 4.200 4.320 -0.002 0.000 0.267 158 K C -0.987 175.539 176.600 -0.124 0.000 1.028 158 K CA 0.200 56.446 56.287 -0.068 0.000 0.753 158 K CB -1.780 30.679 32.500 -0.069 0.000 1.288 158 K HN -0.054 nan 8.250 nan 0.000 0.473 159 V N 1.727 121.554 119.914 -0.144 0.000 2.378 159 V HA 0.318 4.437 4.120 -0.002 0.000 0.288 159 V C 0.070 176.112 176.094 -0.087 0.000 1.016 159 V CA -0.416 61.719 62.300 -0.274 0.000 0.840 159 V CB 1.457 32.933 31.823 -0.578 0.000 0.994 159 V HN 0.331 nan 8.190 nan 0.000 0.431 160 K N 5.562 125.937 120.400 -0.042 0.000 2.464 160 K HA 0.861 5.180 4.320 -0.002 0.000 0.253 160 K C -1.514 175.154 176.600 0.114 0.000 0.933 160 K CA -0.822 55.547 56.287 0.136 0.000 0.801 160 K CB 3.110 35.696 32.500 0.143 0.000 1.271 160 K HN 0.546 nan 8.250 nan 0.000 0.430 161 L N 1.938 123.285 121.223 0.206 0.000 2.370 161 L HA 0.482 4.821 4.340 -0.002 0.000 0.266 161 L C -1.626 175.312 176.870 0.114 0.000 1.002 161 L CA -0.267 54.667 54.840 0.157 0.000 0.818 161 L CB 2.217 44.426 42.059 0.250 0.000 1.325 161 L HN 1.020 nan 8.230 nan 0.000 0.418 162 Q N 3.458 123.285 119.800 0.045 0.000 2.435 162 Q HA 0.892 5.231 4.340 -0.002 0.000 0.282 162 Q C -1.243 174.598 176.000 -0.265 0.000 1.020 162 Q CA -0.561 55.215 55.803 -0.046 0.000 0.820 162 Q CB 2.574 31.374 28.738 0.104 0.000 1.436 162 Q HN 0.935 nan 8.270 nan 0.000 0.395 163 G N 0.402 108.779 108.800 -0.705 0.000 2.320 163 G HA2 0.459 4.418 3.960 -0.002 0.000 0.296 163 G HA3 0.459 4.418 3.960 -0.002 0.000 0.296 163 G C -2.174 172.053 174.900 -1.121 0.000 1.306 163 G CA -0.168 44.439 45.100 -0.822 0.000 0.836 163 G HN 1.043 nan 8.290 nan 0.000 0.517 164 Y N -0.952 118.938 120.300 -0.682 0.000 2.655 164 Y HA 0.850 5.399 4.550 -0.002 0.000 0.336 164 Y C -1.077 174.854 175.900 0.052 0.000 1.154 164 Y CA -1.335 56.561 58.100 -0.340 0.000 1.055 164 Y CB 2.093 40.443 38.460 -0.184 0.000 1.295 164 Y HN 0.763 nan 8.280 nan 0.000 0.465 165 N N 1.244 120.065 118.700 0.202 0.000 2.367 165 N HA 0.415 5.154 4.740 -0.002 0.000 0.278 165 N C -2.201 173.431 175.510 0.202 0.000 1.117 165 N CA -0.413 52.735 53.050 0.164 0.000 0.867 165 N CB 2.936 41.602 38.487 0.298 0.000 1.649 165 N HN 1.004 nan 8.380 nan 0.000 0.479 166 Q N 1.903 121.823 119.800 0.200 0.000 2.522 166 Q HA 0.616 4.955 4.340 -0.002 0.000 0.285 166 Q C -1.146 174.986 176.000 0.221 0.000 0.982 166 Q CA -0.906 54.996 55.803 0.165 0.000 0.805 166 Q CB 1.965 30.791 28.738 0.146 0.000 1.457 166 Q HN 0.602 nan 8.270 nan 0.000 0.394 167 I N -2.623 118.031 120.570 0.141 0.000 3.239 167 I HA 0.718 4.887 4.170 -0.002 0.000 0.314 167 I C -1.506 174.678 176.117 0.113 0.000 1.126 167 I CA -1.278 60.149 61.300 0.212 0.000 0.973 167 I CB 2.753 40.834 38.000 0.134 0.000 1.252 167 I HN 0.570 nan 8.210 nan 0.000 0.463 168 K N 1.956 122.473 120.400 0.195 0.000 2.565 168 K HA 0.768 5.087 4.320 -0.002 0.000 0.249 168 K C -1.348 175.333 176.600 0.134 0.000 0.958 168 K CA -0.593 55.771 56.287 0.128 0.000 0.806 168 K CB 2.333 34.938 32.500 0.176 0.000 1.194 168 K HN 0.848 nan 8.250 nan 0.000 0.434 169 A N 1.473 124.362 122.820 0.115 0.000 2.384 169 A HA 0.874 5.193 4.320 -0.002 0.000 0.312 169 A C -0.809 176.873 177.584 0.163 0.000 1.113 169 A CA -0.633 51.446 52.037 0.069 0.000 0.779 169 A CB 1.487 20.483 19.000 -0.007 0.000 1.307 169 A HN 0.697 nan 8.150 nan 0.000 0.436 170 S N -0.426 115.279 115.700 0.009 0.000 2.552 170 S HA 0.748 5.217 4.470 -0.002 0.000 0.272 170 S C -1.291 173.219 174.600 -0.151 0.000 1.150 170 S CA -0.641 57.641 58.200 0.137 0.000 0.849 170 S CB 0.506 63.807 63.200 0.168 0.000 1.113 170 S HN 0.563 nan 8.310 nan 0.000 0.458 171 F N 1.871 121.831 119.950 0.016 0.000 2.425 171 F HA 0.664 5.190 4.527 -0.002 0.000 0.331 171 F C 1.386 177.180 175.800 -0.011 0.000 1.085 171 F CA -0.220 57.747 58.000 -0.055 0.000 1.028 171 F CB 2.044 40.959 39.000 -0.141 0.000 1.177 171 F HN 0.869 nan 8.300 nan 0.000 0.487 172 T N -1.593 113.049 114.554 0.145 0.000 2.862 172 T HA 0.312 4.661 4.350 -0.002 0.000 0.276 172 T C 0.965 175.718 174.700 0.089 0.000 0.974 172 T CA -0.817 61.334 62.100 0.085 0.000 0.966 172 T CB 1.106 69.995 68.868 0.034 0.000 1.072 172 T HN 0.614 nan 8.240 nan 0.000 0.538 173 K N 0.435 120.866 120.400 0.052 0.000 2.209 173 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 173 K C 2.248 178.867 176.600 0.031 0.000 1.048 173 K CA 1.395 57.702 56.287 0.034 0.000 0.940 173 K CB -0.218 32.294 32.500 0.021 0.000 0.729 173 K HN 0.739 nan 8.250 nan 0.000 0.451 174 S N 0.779 116.501 115.700 0.038 0.000 2.701 174 S HA 0.106 4.575 4.470 -0.002 0.000 0.220 174 S C 0.779 175.416 174.600 0.063 0.000 0.954 174 S CA 0.009 58.233 58.200 0.041 0.000 0.936 174 S CB -0.571 62.649 63.200 0.034 0.000 0.777 174 S HN 0.353 nan 8.310 nan 0.000 0.518 175 L N -1.471 119.802 121.223 0.084 0.000 4.351 175 L HA -0.157 4.182 4.340 -0.002 0.000 0.410 175 L C 0.169 177.154 176.870 0.191 0.000 1.150 175 L CA 0.252 55.180 54.840 0.146 0.000 0.961 175 L CB -2.014 40.098 42.059 0.089 0.000 2.130 175 L HN 0.495 nan 8.230 nan 0.000 0.787 176 M N 1.271 120.938 119.600 0.112 0.000 2.185 176 M HA 0.470 4.949 4.480 -0.002 0.000 0.357 176 M C -0.276 175.999 176.300 -0.041 0.000 1.260 176 M CA -0.048 55.280 55.300 0.046 0.000 1.124 176 M CB 1.139 33.743 32.600 0.007 0.000 1.600 176 M HN 0.158 nan 8.290 nan 0.000 0.467 177 L N 5.997 127.130 121.223 -0.150 0.000 2.268 177 L HA 0.462 4.801 4.340 -0.002 0.000 0.289 177 L C -0.728 176.005 176.870 -0.229 0.000 1.064 177 L CA 0.455 55.023 54.840 -0.454 0.000 0.824 177 L CB 0.472 42.194 42.059 -0.561 0.000 1.202 177 L HN 0.786 nan 8.230 nan 0.000 0.433 178 T N 4.608 119.041 114.554 -0.201 0.000 2.817 178 T HA 0.521 4.870 4.350 -0.002 0.000 0.293 178 T C -0.338 174.319 174.700 -0.071 0.000 0.964 178 T CA -0.277 61.776 62.100 -0.078 0.000 1.085 178 T CB 0.998 69.836 68.868 -0.049 0.000 0.921 178 T HN 0.358 nan 8.240 nan 0.000 0.502 179 V N 4.590 124.489 119.914 -0.024 0.000 2.531 179 V HA 0.426 4.545 4.120 -0.002 0.000 0.301 179 V C -0.194 175.917 176.094 0.030 0.000 1.034 179 V CA -0.976 61.324 62.300 0.001 0.000 0.865 179 V CB 1.866 33.679 31.823 -0.015 0.000 0.995 179 V HN 0.746 nan 8.190 nan 0.000 0.424 180 K N 4.039 124.490 120.400 0.086 0.000 2.307 180 K HA 0.544 4.863 4.320 -0.002 0.000 0.263 180 K C -0.601 176.074 176.600 0.125 0.000 0.973 180 K CA -0.567 55.754 56.287 0.057 0.000 0.846 180 K CB 2.010 34.553 32.500 0.072 0.000 1.100 180 K HN 0.650 nan 8.250 nan 0.000 0.438 181 Q N 2.113 121.928 119.800 0.025 0.000 2.230 181 Q HA 0.383 4.722 4.340 -0.002 0.000 0.248 181 Q C -0.814 175.179 176.000 -0.013 0.000 0.915 181 Q CA -0.341 55.532 55.803 0.117 0.000 0.900 181 Q CB 0.938 29.734 28.738 0.097 0.000 1.229 181 Q HN 0.340 nan 8.270 nan 0.000 0.439 182 F N -0.282 119.709 119.950 0.069 0.000 2.577 182 F HA 0.708 5.234 4.527 -0.002 0.000 0.318 182 F C 0.684 176.447 175.800 -0.062 0.000 1.065 182 F CA -0.000 58.042 58.000 0.070 0.000 0.929 182 F CB 2.281 41.353 39.000 0.120 0.000 1.237 182 F HN 0.741 nan 8.300 nan 0.000 0.468 183 G N 1.287 110.096 108.800 0.014 0.000 2.525 183 G HA2 0.291 4.250 3.960 -0.002 0.000 0.685 183 G HA3 0.291 4.250 3.960 -0.002 0.000 0.685 183 G C -1.796 172.933 174.900 -0.285 0.000 1.290 183 G CA -0.683 44.032 45.100 -0.642 0.000 0.915 183 G HN 1.339 nan 8.290 nan 0.000 0.548 184 H N -2.555 116.282 119.070 -0.388 0.000 2.960 184 H HA 0.848 5.403 4.556 -0.002 0.000 0.323 184 H C -1.205 174.046 175.328 -0.127 0.000 1.326 184 H CA -0.143 55.831 56.048 -0.124 0.000 1.124 184 H CB 1.442 31.166 29.762 -0.065 0.000 1.853 184 H HN 0.816 nan 8.280 nan 0.000 0.536 185 T N 1.770 116.379 114.554 0.091 0.000 2.916 185 T HA 0.466 4.815 4.350 -0.002 0.000 0.298 185 T C -0.133 174.627 174.700 0.099 0.000 1.031 185 T CA -0.693 61.381 62.100 -0.044 0.000 0.993 185 T CB 1.499 70.185 68.868 -0.303 0.000 1.045 185 T HN 0.407 nan 8.240 nan 0.000 0.454 186 M N 3.201 122.851 119.600 0.084 0.000 2.383 186 M HA 0.596 5.075 4.480 -0.002 0.000 0.325 186 M C -1.335 175.031 176.300 0.110 0.000 1.092 186 M CA -1.004 54.380 55.300 0.139 0.000 0.961 186 M CB 2.061 34.753 32.600 0.153 0.000 1.672 186 M HN 0.352 nan 8.290 nan 0.000 0.438 187 L N 3.445 124.748 121.223 0.133 0.000 2.349 187 L HA 0.545 4.884 4.340 -0.002 0.000 0.278 187 L C -1.464 175.451 176.870 0.075 0.000 0.996 187 L CA -0.019 54.850 54.840 0.047 0.000 0.825 187 L CB 1.355 43.377 42.059 -0.063 0.000 1.243 187 L HN 0.549 nan 8.230 nan 0.000 0.412 188 D N 6.352 126.752 120.400 0.001 0.000 2.217 188 D HA 0.405 5.044 4.640 -0.002 0.000 0.243 188 D C -0.615 175.634 176.300 -0.084 0.000 1.054 188 D CA -0.156 53.847 54.000 0.004 0.000 0.838 188 D CB 2.439 43.240 40.800 0.002 0.000 1.162 188 D HN 0.345 nan 8.370 nan 0.000 0.472 189 I N 3.294 123.836 120.570 -0.047 0.000 2.428 189 I HA 0.121 4.290 4.170 -0.002 0.000 0.279 189 I C 1.082 177.144 176.117 -0.090 0.000 1.040 189 I CA -0.326 60.894 61.300 -0.133 0.000 1.171 189 I CB 0.378 38.312 38.000 -0.109 0.000 1.312 189 I HN 0.446 nan 8.210 nan 0.000 0.470 190 K N 3.027 123.362 120.400 -0.108 0.000 2.081 190 K HA -0.263 4.056 4.320 -0.002 0.000 0.150 190 K C 0.100 176.669 176.600 -0.051 0.000 0.905 190 K CA 1.932 58.172 56.287 -0.078 0.000 0.333 190 K CB -0.600 31.850 32.500 -0.082 0.000 0.733 190 K HN 0.469 nan 8.250 nan 0.000 0.766 191 D N 1.754 122.127 120.400 -0.045 0.000 2.349 191 D HA 0.066 4.705 4.640 -0.002 0.000 0.214 191 D C -0.049 176.223 176.300 -0.047 0.000 1.063 191 D CA 0.365 54.341 54.000 -0.040 0.000 0.847 191 D CB 0.261 41.038 40.800 -0.038 0.000 0.933 191 D HN 0.249 nan 8.370 nan 0.000 0.513 192 E N 0.312 120.487 120.200 -0.040 0.000 2.216 192 E HA 0.349 4.698 4.350 -0.002 0.000 0.279 192 E C -0.726 175.838 176.600 -0.060 0.000 0.997 192 E CA -0.264 56.096 56.400 -0.066 0.000 0.817 192 E CB 1.089 30.783 29.700 -0.010 0.000 1.096 192 E HN -0.223 nan 8.360 nan 0.000 0.393 193 S N 2.166 117.748 115.700 -0.197 0.000 2.568 193 S HA 0.560 5.029 4.470 -0.002 0.000 0.302 193 S C -1.564 172.804 174.600 -0.386 0.000 1.082 193 S CA -0.518 57.600 58.200 -0.136 0.000 1.009 193 S CB 0.654 63.806 63.200 -0.079 0.000 1.069 193 S HN 0.377 nan 8.310 nan 0.000 0.500 194 Y N 0.980 121.283 120.300 0.005 0.000 2.433 194 Y HA 0.549 5.098 4.550 -0.002 0.000 0.337 194 Y C -0.788 175.154 175.900 0.070 0.000 1.026 194 Y CA -0.864 57.257 58.100 0.035 0.000 1.037 194 Y CB 1.331 39.819 38.460 0.046 0.000 1.245 194 Y HN 0.462 nan 8.280 nan 0.000 0.443 195 L N 4.468 125.802 121.223 0.185 0.000 2.287 195 L HA 0.830 5.169 4.340 -0.002 0.000 0.287 195 L C -1.356 175.626 176.870 0.186 0.000 1.022 195 L CA -0.649 54.296 54.840 0.176 0.000 0.814 195 L CB 1.115 43.238 42.059 0.107 0.000 1.217 195 L HN 0.432 nan 8.230 nan 0.000 0.420 196 V N 3.249 123.285 119.914 0.204 0.000 2.555 196 V HA 0.654 4.773 4.120 -0.002 0.000 0.302 196 V C -0.069 176.148 176.094 0.205 0.000 1.038 196 V CA -0.428 61.962 62.300 0.151 0.000 0.887 196 V CB 1.985 33.930 31.823 0.204 0.000 0.991 196 V HN 0.855 nan 8.190 nan 0.000 0.434 197 T N 3.035 117.687 114.554 0.164 0.000 2.792 197 T HA 0.586 4.935 4.350 -0.002 0.000 0.280 197 T C -2.631 172.192 174.700 0.206 0.000 0.990 197 T CA -2.165 60.064 62.100 0.215 0.000 0.960 197 T CB 1.967 70.977 68.868 0.237 0.000 0.939 197 T HN 0.487 nan 8.240 nan 0.000 0.439 198 P HA 0.315 nan 4.420 nan 0.000 0.272 198 P C -2.661 174.716 177.300 0.129 0.000 1.223 198 P CA -1.419 61.836 63.100 0.257 0.000 0.784 198 P CB 0.242 32.112 31.700 0.284 0.000 0.923 199 P HA 0.389 nan 4.420 nan 0.000 0.283 199 P C -2.594 174.654 177.300 -0.086 0.000 1.278 199 P CA -2.508 60.581 63.100 -0.018 0.000 0.834 199 P CB 0.274 31.925 31.700 -0.082 0.000 1.150 200 P HA 0.337 nan 4.420 nan 0.000 0.276 200 P C -0.825 176.412 177.300 -0.105 0.000 1.261 200 P CA -0.120 62.947 63.100 -0.056 0.000 0.800 200 P CB 0.675 32.365 31.700 -0.017 0.000 1.066 201 L N -2.792 118.386 121.223 -0.075 0.000 2.720 201 L HA 0.673 5.012 4.340 -0.002 0.000 0.261 201 L C -1.049 175.826 176.870 0.008 0.000 1.046 201 L CA -0.795 53.979 54.840 -0.109 0.000 0.886 201 L CB 1.596 43.467 42.059 -0.313 0.000 1.493 201 L HN 0.547 nan 8.230 nan 0.000 0.407 202 H N -0.032 118.967 119.070 -0.119 0.000 2.895 202 H HA 0.671 5.226 4.556 -0.002 0.000 0.373 202 H C -1.426 173.814 175.328 -0.145 0.000 1.174 202 H CA -1.114 54.861 56.048 -0.121 0.000 1.144 202 H CB 1.991 31.694 29.762 -0.098 0.000 1.793 202 H HN 0.601 nan 8.280 nan 0.000 0.551 203 I N 2.536 123.038 120.570 -0.114 0.000 2.312 203 I HA 0.235 4.404 4.170 -0.002 0.000 0.290 203 I C 0.539 176.528 176.117 -0.214 0.000 1.008 203 I CA -0.328 60.857 61.300 -0.192 0.000 1.226 203 I CB 0.875 38.815 38.000 -0.100 0.000 1.371 203 I HN 0.605 nan 8.210 nan 0.000 0.468 204 E N 3.374 123.261 120.200 -0.521 0.000 2.267 204 E HA 0.551 4.900 4.350 -0.002 0.000 0.258 204 E C 0.676 177.010 176.600 -0.443 0.000 1.074 204 E CA -0.555 55.525 56.400 -0.534 0.000 0.915 204 E CB 1.035 30.203 29.700 -0.887 0.000 1.186 204 E HN 0.790 nan 8.360 nan 0.000 0.439 205 G N 0.673 109.390 108.800 -0.138 0.000 2.176 205 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.252 205 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.252 205 G C 0.600 175.618 174.900 0.196 0.000 1.024 205 G CA 0.448 45.602 45.100 0.089 0.000 0.755 205 G HN 0.512 nan 8.290 nan 0.000 0.507 206 I N -0.862 119.851 120.570 0.239 0.000 2.439 206 I HA -0.066 4.103 4.170 -0.002 0.000 0.251 206 I C 2.622 179.099 176.117 0.601 0.000 1.139 206 I CA 1.218 62.795 61.300 0.462 0.000 1.438 206 I CB -0.192 38.044 38.000 0.393 0.000 1.085 206 I HN 0.344 nan 8.210 nan 0.000 0.427 207 L N 1.249 122.702 121.223 0.383 0.000 2.056 207 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 207 L C 2.205 179.317 176.870 0.404 0.000 1.078 207 L CA 1.813 56.884 54.840 0.385 0.000 0.749 207 L CB -0.416 41.773 42.059 0.218 0.000 0.901 207 L HN 0.200 nan 8.230 nan 0.000 0.433 208 V N -2.439 117.626 119.914 0.252 0.000 3.630 208 V HA 0.442 4.561 4.120 -0.002 0.000 0.273 208 V C 1.418 177.499 176.094 -0.023 0.000 1.248 208 V CA 0.188 62.562 62.300 0.122 0.000 1.170 208 V CB -1.539 30.342 31.823 0.097 0.000 0.899 208 V HN 0.656 nan 8.190 nan 0.000 0.457 209 A N -0.444 122.333 122.820 -0.071 0.000 2.872 209 A HA -0.200 4.119 4.320 -0.002 0.000 0.273 209 A C 0.781 178.245 177.584 -0.201 0.000 1.442 209 A CA 1.051 52.716 52.037 -0.620 0.000 0.801 209 A CB -2.138 16.123 19.000 -1.232 0.000 1.031 209 A HN 1.515 nan 8.150 nan 0.000 0.582 210 S N -0.199 115.515 115.700 0.023 0.000 2.204 210 S HA 0.558 5.027 4.470 -0.002 0.000 0.147 210 S C -2.750 171.978 174.600 0.212 0.000 1.711 210 S CA -0.904 57.357 58.200 0.101 0.000 1.274 210 S CB 0.370 63.620 63.200 0.084 0.000 1.257 210 S HN 0.283 nan 8.310 nan 0.000 0.404 211 P HA 0.387 nan 4.420 nan 0.000 0.268 211 P C -0.774 176.669 177.300 0.238 0.000 1.205 211 P CA -0.048 63.153 63.100 0.168 0.000 0.771 211 P CB 0.153 31.962 31.700 0.181 0.000 0.858 212 F N 0.078 120.067 119.950 0.065 0.000 2.678 212 F HA 0.591 5.117 4.527 -0.002 0.000 0.308 212 F C -1.728 174.076 175.800 0.006 0.000 1.118 212 F CA -1.492 56.530 58.000 0.037 0.000 0.959 212 F CB 0.511 39.524 39.000 0.021 0.000 1.305 212 F HN -0.031 nan 8.300 nan 0.000 0.443 213 V N 2.003 122.062 119.914 0.242 0.000 2.509 213 V HA 0.582 4.701 4.120 -0.002 0.000 0.284 213 V C -0.598 175.563 176.094 0.113 0.000 1.047 213 V CA -0.125 62.211 62.300 0.061 0.000 0.952 213 V CB 1.241 33.118 31.823 0.090 0.000 0.988 213 V HN 0.788 nan 8.190 nan 0.000 0.469 214 E N 3.537 123.619 120.200 -0.197 0.000 2.272 214 E HA 0.578 4.927 4.350 -0.002 0.000 0.269 214 E C -1.297 175.135 176.600 -0.281 0.000 0.877 214 E CA -0.494 55.822 56.400 -0.140 0.000 0.755 214 E CB 1.556 31.099 29.700 -0.263 0.000 1.192 214 E HN 0.546 nan 8.360 nan 0.000 0.422 215 L N 3.314 124.486 121.223 -0.086 0.000 2.399 215 L HA 0.604 4.943 4.340 -0.002 0.000 0.265 215 L C 0.684 177.604 176.870 0.083 0.000 1.089 215 L CA -0.518 54.162 54.840 -0.267 0.000 0.802 215 L CB 1.070 42.644 42.059 -0.808 0.000 1.180 215 L HN 0.694 nan 8.230 nan 0.000 0.454 216 E N -0.020 120.236 120.200 0.093 0.000 2.442 216 E HA 0.655 5.004 4.350 -0.002 0.000 0.271 216 E C 0.026 176.767 176.600 0.235 0.000 1.002 216 E CA -0.502 56.046 56.400 0.248 0.000 0.864 216 E CB 1.275 31.108 29.700 0.222 0.000 1.573 216 E HN 0.660 nan 8.360 nan 0.000 0.456 217 G N 0.653 109.572 108.800 0.198 0.000 2.564 217 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.273 217 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.273 217 G C -0.733 174.264 174.900 0.162 0.000 1.242 217 G CA 0.541 45.728 45.100 0.144 0.000 0.951 217 G HN 0.622 nan 8.290 nan 0.000 0.564 218 K N -0.810 119.627 120.400 0.061 0.000 2.443 218 K HA 0.716 5.035 4.320 -0.002 0.000 0.251 218 K C -0.877 175.642 176.600 -0.136 0.000 0.972 218 K CA -0.578 55.655 56.287 -0.090 0.000 0.833 218 K CB 2.273 34.584 32.500 -0.316 0.000 1.317 218 K HN 0.485 nan 8.250 nan 0.000 0.441 219 S N 0.508 116.090 115.700 -0.197 0.000 2.542 219 S HA 0.566 5.035 4.470 -0.002 0.000 0.293 219 S C -1.609 172.757 174.600 -0.389 0.000 1.089 219 S CA -0.661 57.456 58.200 -0.137 0.000 0.961 219 S CB 0.642 63.974 63.200 0.221 0.000 1.062 219 S HN 0.399 nan 8.310 nan 0.000 0.483 220 Y N 1.175 121.466 120.300 -0.015 0.000 2.524 220 Y HA 0.647 5.196 4.550 -0.002 0.000 0.344 220 Y C -0.036 175.818 175.900 -0.076 0.000 1.012 220 Y CA -0.957 57.127 58.100 -0.026 0.000 1.068 220 Y CB 1.371 39.834 38.460 0.005 0.000 1.249 220 Y HN 0.415 nan 8.280 nan 0.000 0.468 221 I N 2.795 123.454 120.570 0.148 0.000 2.521 221 I HA 0.186 4.355 4.170 -0.002 0.000 0.277 221 I C -1.100 175.120 176.117 0.172 0.000 1.054 221 I CA -0.627 60.745 61.300 0.121 0.000 1.117 221 I CB 1.473 39.524 38.000 0.085 0.000 1.217 221 I HN 0.475 nan 8.210 nan 0.000 0.469 222 Q N 4.502 124.380 119.800 0.129 0.000 2.314 222 Q HA 0.427 4.766 4.340 -0.002 0.000 0.259 222 Q C -0.563 175.424 176.000 -0.021 0.000 0.951 222 Q CA 0.042 55.871 55.803 0.044 0.000 0.909 222 Q CB 1.773 30.494 28.738 -0.028 0.000 1.236 222 Q HN 0.609 nan 8.270 nan 0.000 0.444 223 S N 1.784 117.419 115.700 -0.109 0.000 2.651 223 S HA 0.394 4.863 4.470 -0.002 0.000 0.291 223 S C 0.706 175.128 174.600 -0.297 0.000 1.141 223 S CA 0.005 57.959 58.200 -0.409 0.000 1.027 223 S CB 0.850 63.731 63.200 -0.531 0.000 1.043 223 S HN 0.783 nan 8.310 nan 0.000 0.530 224 S N 1.189 116.673 115.700 -0.360 0.000 2.515 224 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 224 S C 1.570 176.066 174.600 -0.173 0.000 0.987 224 S CA 1.145 59.214 58.200 -0.218 0.000 0.936 224 S CB -1.002 62.080 63.200 -0.196 0.000 0.766 224 S HN 0.902 nan 8.310 nan 0.000 0.528 225 T N -2.831 111.604 114.554 -0.198 0.000 3.113 225 T HA 0.472 4.821 4.350 -0.002 0.000 0.256 225 T C 1.709 176.362 174.700 -0.078 0.000 1.131 225 T CA 0.837 62.865 62.100 -0.120 0.000 1.074 225 T CB -0.316 68.492 68.868 -0.100 0.000 0.944 225 T HN 0.989 nan 8.240 nan 0.000 0.516 226 G N 1.324 110.073 108.800 -0.085 0.000 2.308 226 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.221 226 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.221 226 G C 0.043 174.935 174.900 -0.014 0.000 1.032 226 G CA -0.148 44.923 45.100 -0.049 0.000 0.623 226 G HN 0.609 nan 8.290 nan 0.000 0.506 227 L N 0.963 122.189 121.223 0.005 0.000 2.506 227 L HA 0.483 4.822 4.340 -0.002 0.000 0.281 227 L C 0.367 177.288 176.870 0.084 0.000 1.228 227 L CA -0.025 54.854 54.840 0.066 0.000 0.850 227 L CB 0.770 42.883 42.059 0.090 0.000 1.110 227 L HN 0.431 nan 8.230 nan 0.000 0.496 228 L N 3.696 125.004 121.223 0.143 0.000 2.464 228 L HA 0.480 4.819 4.340 -0.002 0.000 0.266 228 L C -1.065 175.948 176.870 0.238 0.000 0.965 228 L CA -0.178 54.763 54.840 0.168 0.000 0.833 228 L CB 1.800 43.937 42.059 0.131 0.000 1.296 228 L HN 0.682 nan 8.230 nan 0.000 0.405 229 C N 5.079 124.506 119.300 0.212 0.000 2.351 229 C HA 0.861 5.320 4.460 -0.002 0.000 0.326 229 C C -0.589 174.526 174.990 0.210 0.000 1.272 229 C CA -0.403 58.727 59.018 0.186 0.000 1.650 229 C CB 0.745 28.559 27.740 0.124 0.000 2.257 229 C HN 0.644 nan 8.230 nan 0.000 0.505 230 V N 7.790 127.838 119.914 0.223 0.000 2.357 230 V HA 0.473 4.592 4.120 -0.002 0.000 0.284 230 V C -0.367 175.733 176.094 0.010 0.000 1.018 230 V CA -0.234 62.165 62.300 0.165 0.000 0.841 230 V CB 1.113 33.107 31.823 0.284 0.000 0.991 230 V HN 0.711 nan 8.190 nan 0.000 0.437 231 I N 4.520 125.016 120.570 -0.123 0.000 2.339 231 I HA 0.447 4.616 4.170 -0.002 0.000 0.290 231 I C 0.196 176.060 176.117 -0.423 0.000 0.994 231 I CA -0.147 61.009 61.300 -0.239 0.000 1.191 231 I CB 1.468 39.323 38.000 -0.242 0.000 1.343 231 I HN 0.586 nan 8.210 nan 0.000 0.458 232 E N 5.718 125.664 120.200 -0.425 0.000 2.183 232 E HA 0.579 4.928 4.350 -0.002 0.000 0.271 232 E C -1.342 174.979 176.600 -0.465 0.000 0.919 232 E CA -0.588 55.602 56.400 -0.350 0.000 0.781 232 E CB 1.794 31.362 29.700 -0.220 0.000 1.140 232 E HN 0.287 nan 8.360 nan 0.000 0.402 233 F N 0.869 120.869 119.950 0.083 0.000 2.480 233 F HA 0.484 5.010 4.527 -0.002 0.000 0.329 233 F C 0.399 176.330 175.800 0.219 0.000 1.091 233 F CA -0.496 57.605 58.000 0.168 0.000 0.972 233 F CB 1.945 41.032 39.000 0.144 0.000 1.150 233 F HN 0.279 nan 8.300 nan 0.000 0.467 234 S N 0.051 116.013 115.700 0.436 0.000 2.618 234 S HA 0.883 5.352 4.470 -0.002 0.000 0.277 234 S C -0.632 174.195 174.600 0.378 0.000 1.138 234 S CA -1.020 57.449 58.200 0.448 0.000 0.844 234 S CB 2.126 65.541 63.200 0.359 0.000 1.127 234 S HN 0.948 nan 8.310 nan 0.000 0.474 235 G N -0.491 108.533 108.800 0.373 0.000 2.659 235 G HA2 0.640 4.599 3.960 -0.002 0.000 0.296 235 G HA3 0.640 4.599 3.960 -0.002 0.000 0.296 235 G C -0.151 174.894 174.900 0.241 0.000 1.369 235 G CA -0.614 44.654 45.100 0.280 0.000 0.937 235 G HN 0.688 nan 8.290 nan 0.000 0.485 236 R N -0.469 120.132 120.500 0.168 0.000 1.227 236 R HA -0.289 4.050 4.340 -0.002 0.000 0.022 236 R C 1.452 177.823 176.300 0.118 0.000 0.961 236 R CA 2.515 58.694 56.100 0.133 0.000 1.953 236 R CB -1.453 28.941 30.300 0.157 0.000 0.169 236 R HN 1.143 nan 8.270 nan 0.000 0.722 237 G N -3.118 105.778 108.800 0.161 0.000 3.190 237 G HA2 0.315 4.274 3.960 -0.002 0.000 0.191 237 G HA3 0.315 4.274 3.960 -0.002 0.000 0.191 237 G C 0.049 175.081 174.900 0.220 0.000 1.523 237 G CA 0.635 45.821 45.100 0.143 0.000 0.842 237 G HN 0.554 nan 8.290 nan 0.000 0.782 238 Y N -0.456 119.888 120.300 0.073 0.000 2.698 238 Y HA -0.400 4.149 4.550 -0.002 0.000 0.481 238 Y C 1.713 177.647 175.900 0.055 0.000 1.043 238 Y CA 2.569 60.713 58.100 0.073 0.000 3.048 238 Y CB -1.565 36.973 38.460 0.129 0.000 1.026 238 Y HN 0.332 nan 8.280 nan 0.000 0.592 239 F N 0.717 120.279 119.950 -0.647 0.000 2.222 239 F HA 0.290 4.816 4.527 -0.002 0.000 0.285 239 F C 1.766 177.411 175.800 -0.258 0.000 1.068 239 F CA 1.381 58.996 58.000 -0.640 0.000 1.265 239 F CB 0.119 38.663 39.000 -0.760 0.000 1.087 239 F HN 0.286 nan 8.300 nan 0.000 0.511 240 S N -1.079 114.676 115.700 0.092 0.000 2.664 240 S HA 0.488 4.957 4.470 -0.002 0.000 0.304 240 S C 0.803 175.425 174.600 0.037 0.000 1.099 240 S CA -0.194 58.035 58.200 0.050 0.000 1.003 240 S CB 1.325 64.540 63.200 0.026 0.000 1.092 240 S HN 0.295 nan 8.310 nan 0.000 0.525 241 G N 1.314 110.122 108.800 0.013 0.000 2.920 241 G HA2 0.214 4.173 3.960 -0.002 0.000 0.208 241 G HA3 0.214 4.173 3.960 -0.002 0.000 0.208 241 G C 0.067 174.972 174.900 0.009 0.000 1.159 241 G CA 0.106 45.214 45.100 0.013 0.000 0.784 241 G HN 0.570 nan 8.290 nan 0.000 0.535 242 K N 0.302 120.702 120.400 0.001 0.000 2.340 242 K HA 0.388 4.707 4.320 -0.002 0.000 0.244 242 K C -0.129 176.464 176.600 -0.012 0.000 0.973 242 K CA -0.905 55.369 56.287 -0.022 0.000 0.828 242 K CB 2.078 34.545 32.500 -0.056 0.000 1.226 242 K HN 0.162 nan 8.250 nan 0.000 0.437 243 K N 0.354 120.730 120.400 -0.039 0.000 2.156 243 K HA 0.092 4.411 4.320 -0.002 0.000 0.242 243 K C -0.370 176.151 176.600 -0.132 0.000 1.033 243 K CA -0.141 56.127 56.287 -0.032 0.000 0.878 243 K CB 0.078 32.536 32.500 -0.070 0.000 1.057 243 K HN 0.687 nan 8.250 nan 0.000 0.505 244 N N -0.269 118.351 118.700 -0.133 0.000 2.716 244 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 244 N C -1.135 174.178 175.510 -0.329 0.000 1.033 244 N CA 0.309 53.079 53.050 -0.467 0.000 0.727 244 N CB -0.770 36.974 38.487 -1.238 0.000 0.950 244 N HN 0.510 nan 8.380 nan 0.000 0.541 245 S N 0.080 115.835 115.700 0.092 0.000 2.687 245 S HA 0.830 5.299 4.470 -0.002 0.000 0.283 245 S C -0.219 174.624 174.600 0.404 0.000 1.170 245 S CA -0.628 57.663 58.200 0.151 0.000 1.008 245 S CB 1.248 64.469 63.200 0.035 0.000 1.026 245 S HN 0.398 nan 8.310 nan 0.000 0.541 246 F N -0.732 119.260 119.950 0.070 0.000 2.741 246 F HA 0.788 5.314 4.527 -0.002 0.000 0.313 246 F C -1.281 174.373 175.800 -0.242 0.000 1.153 246 F CA -1.144 56.790 58.000 -0.110 0.000 0.931 246 F CB 1.459 40.419 39.000 -0.067 0.000 1.335 246 F HN 0.457 nan 8.300 nan 0.000 0.460 247 K N 1.736 121.935 120.400 -0.335 0.000 2.535 247 K HA 0.820 5.139 4.320 -0.002 0.000 0.250 247 K C -1.930 174.605 176.600 -0.108 0.000 0.948 247 K CA -0.731 55.326 56.287 -0.384 0.000 0.796 247 K CB 2.067 34.247 32.500 -0.534 0.000 1.216 247 K HN 1.158 nan 8.250 nan 0.000 0.432 248 A N 4.145 126.965 122.820 -0.000 0.000 2.365 248 A HA 0.746 5.065 4.320 -0.002 0.000 0.318 248 A C -1.118 176.441 177.584 -0.043 0.000 1.091 248 A CA -0.825 51.229 52.037 0.028 0.000 0.763 248 A CB 1.185 20.259 19.000 0.123 0.000 1.248 248 A HN 0.780 nan 8.150 nan 0.000 0.442 249 R N 1.337 121.816 120.500 -0.036 0.000 2.628 249 R HA 0.578 4.917 4.340 -0.002 0.000 0.288 249 R C -1.448 174.722 176.300 -0.217 0.000 0.980 249 R CA -0.505 55.492 56.100 -0.172 0.000 0.891 249 R CB 2.172 32.335 30.300 -0.229 0.000 1.188 249 R HN 0.681 nan 8.270 nan 0.000 0.450 250 I N 3.258 123.667 120.570 -0.268 0.000 2.354 250 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 250 I C -0.822 175.122 176.117 -0.289 0.000 0.989 250 I CA -0.629 60.600 61.300 -0.117 0.000 1.188 250 I CB 0.871 38.902 38.000 0.051 0.000 1.342 250 I HN 0.430 nan 8.210 nan 0.000 0.457 251 Y N 4.269 124.619 120.300 0.083 0.000 2.549 251 Y HA 0.368 4.917 4.550 -0.002 0.000 0.339 251 Y C 1.094 177.024 175.900 0.050 0.000 1.053 251 Y CA -0.954 57.181 58.100 0.058 0.000 1.105 251 Y CB 1.392 39.877 38.460 0.042 0.000 1.258 251 Y HN 0.372 nan 8.280 nan 0.000 0.478 252 K N 0.384 120.904 120.400 0.200 0.000 2.209 252 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 252 K C -0.746 175.908 176.600 0.090 0.000 1.048 252 K CA 1.828 58.182 56.287 0.113 0.000 0.940 252 K CB -0.164 32.383 32.500 0.078 0.000 0.729 252 K HN 0.847 nan 8.250 nan 0.000 0.451 253 D N -3.892 116.570 120.400 0.104 0.000 2.764 253 D HA -0.029 4.610 4.640 -0.002 0.000 0.293 253 D C 0.210 176.512 176.300 0.003 0.000 1.287 253 D CA -0.590 53.434 54.000 0.040 0.000 0.768 253 D CB 0.630 41.433 40.800 0.005 0.000 1.288 253 D HN -0.243 nan 8.370 nan 0.000 0.426 254 S N -0.699 114.975 115.700 -0.044 0.000 2.387 254 S HA -0.230 4.239 4.470 -0.002 0.000 0.230 254 S C 1.344 175.868 174.600 -0.127 0.000 1.035 254 S CA 1.883 60.023 58.200 -0.099 0.000 1.014 254 S CB -0.374 62.758 63.200 -0.114 0.000 0.836 254 S HN 0.451 nan 8.310 nan 0.000 0.466 255 K N 0.299 120.645 120.400 -0.090 0.000 2.057 255 K HA -0.077 4.242 4.320 -0.002 0.000 0.207 255 K C 1.723 178.258 176.600 -0.108 0.000 1.049 255 K CA 1.622 57.857 56.287 -0.086 0.000 0.931 255 K CB -0.302 32.167 32.500 -0.053 0.000 0.714 255 K HN 0.293 nan 8.250 nan 0.000 0.440 256 D N 0.374 120.721 120.400 -0.089 0.000 2.264 256 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 256 D C 1.783 177.864 176.300 -0.365 0.000 0.966 256 D CA 1.050 55.005 54.000 -0.075 0.000 0.864 256 D CB -0.043 40.812 40.800 0.092 0.000 0.933 256 D HN 0.175 nan 8.370 nan 0.000 0.499 257 S N -0.294 114.996 115.700 -0.683 0.000 2.547 257 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 257 S C 1.611 175.817 174.600 -0.656 0.000 0.980 257 S CA 0.380 57.745 58.200 -1.392 0.000 0.941 257 S CB -0.023 62.689 63.200 -0.814 0.000 0.763 257 S HN 0.051 nan 8.310 nan 0.000 0.532 258 K N 1.238 121.437 120.400 -0.335 0.000 2.228 258 K HA 0.111 4.430 4.320 -0.002 0.000 0.202 258 K C 0.190 176.733 176.600 -0.095 0.000 1.051 258 K CA 0.574 56.766 56.287 -0.159 0.000 0.960 258 K CB -0.348 32.092 32.500 -0.100 0.000 0.743 258 K HN 0.447 nan 8.250 nan 0.000 0.458 259 D N 0.821 121.167 120.400 -0.091 0.000 2.441 259 D HA 0.134 4.773 4.640 -0.002 0.000 0.231 259 D C 0.245 176.628 176.300 0.139 0.000 1.073 259 D CA -0.224 53.788 54.000 0.020 0.000 0.850 259 D CB 1.223 42.041 40.800 0.031 0.000 1.062 259 D HN -0.303 nan 8.370 nan 0.000 0.524 260 K N 1.694 122.196 120.400 0.170 0.000 2.211 260 K HA -0.147 4.171 4.320 -0.002 0.000 0.204 260 K C 1.523 178.253 176.600 0.218 0.000 1.047 260 K CA 0.815 57.272 56.287 0.283 0.000 0.935 260 K CB 0.075 32.687 32.500 0.186 0.000 0.728 260 K HN 0.507 nan 8.250 nan 0.000 0.452 261 E N 0.809 121.094 120.200 0.141 0.000 2.268 261 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 261 E C 0.727 177.380 176.600 0.088 0.000 0.995 261 E CA 0.807 57.258 56.400 0.085 0.000 0.836 261 E CB 0.164 29.897 29.700 0.056 0.000 0.763 261 E HN 0.219 nan 8.360 nan 0.000 0.491 262 K N 0.282 120.784 120.400 0.169 0.000 2.487 262 K HA 0.136 4.455 4.320 -0.002 0.000 0.192 262 K C 0.186 176.866 176.600 0.133 0.000 1.027 262 K CA -0.002 56.386 56.287 0.167 0.000 1.054 262 K CB 0.504 33.130 32.500 0.211 0.000 0.824 262 K HN 0.014 nan 8.250 nan 0.000 0.510 263 A N 1.404 124.223 122.820 -0.003 0.000 2.522 263 A HA 0.039 4.358 4.320 -0.002 0.000 0.256 263 A C 1.134 178.570 177.584 -0.247 0.000 1.086 263 A CA -0.003 51.790 52.037 -0.408 0.000 0.763 263 A CB -0.038 18.719 19.000 -0.405 0.000 1.024 263 A HN 0.275 nan 8.150 nan 0.000 0.502 264 L N 1.698 122.776 121.223 -0.242 0.000 2.093 264 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 264 L C -0.009 176.595 176.870 -0.445 0.000 1.085 264 L CA 1.151 55.841 54.840 -0.250 0.000 0.755 264 L CB -0.391 41.614 42.059 -0.091 0.000 0.904 264 L HN 0.755 nan 8.230 nan 0.000 0.435 265 Y N -2.130 118.074 120.300 -0.158 0.000 2.562 265 Y HA 0.406 4.954 4.550 -0.002 0.000 0.345 265 Y C -0.357 175.433 175.900 -0.183 0.000 1.045 265 Y CA -1.069 56.949 58.100 -0.136 0.000 1.028 265 Y CB 2.029 40.420 38.460 -0.115 0.000 1.297 265 Y HN -0.386 nan 8.280 nan 0.000 0.463 266 T N 3.549 118.114 114.554 0.018 0.000 2.881 266 T HA 0.618 4.967 4.350 -0.002 0.000 0.291 266 T C -0.790 173.855 174.700 -0.090 0.000 0.990 266 T CA -0.468 61.595 62.100 -0.062 0.000 0.976 266 T CB 0.493 69.325 68.868 -0.060 0.000 0.970 266 T HN 0.347 nan 8.240 nan 0.000 0.438 267 I N 3.128 123.610 120.570 -0.147 0.000 2.441 267 I HA 0.665 4.834 4.170 -0.002 0.000 0.295 267 I C 0.204 176.148 176.117 -0.289 0.000 0.994 267 I CA -0.583 60.596 61.300 -0.202 0.000 1.144 267 I CB 1.834 39.667 38.000 -0.279 0.000 1.314 267 I HN 0.702 nan 8.210 nan 0.000 0.445 268 S N 3.277 118.757 115.700 -0.366 0.000 2.550 268 S HA 0.989 5.458 4.470 -0.002 0.000 0.270 268 S C -0.493 173.784 174.600 -0.539 0.000 1.145 268 S CA -0.241 57.607 58.200 -0.586 0.000 0.852 268 S CB 2.328 65.337 63.200 -0.319 0.000 1.119 268 S HN 1.236 nan 8.310 nan 0.000 0.465 269 G N 1.116 109.513 108.800 -0.673 0.000 2.334 269 G HA2 0.277 4.236 3.960 -0.002 0.000 0.249 269 G HA3 0.277 4.236 3.960 -0.002 0.000 0.249 269 G C -2.189 172.576 174.900 -0.226 0.000 1.327 269 G CA -0.867 44.041 45.100 -0.320 0.000 0.979 269 G HN 0.833 nan 8.290 nan 0.000 0.471 270 Q N 0.650 120.460 119.800 0.016 0.000 2.282 270 Q HA 0.339 4.678 4.340 -0.002 0.000 0.260 270 Q C 0.900 177.087 176.000 0.312 0.000 0.964 270 Q CA -0.999 54.840 55.803 0.060 0.000 0.880 270 Q CB 1.611 30.274 28.738 -0.126 0.000 1.286 270 Q HN 0.775 nan 8.270 nan 0.000 0.445 271 W N 1.357 122.925 121.300 0.448 0.000 2.678 271 W HA -0.012 4.647 4.660 -0.001 0.000 0.256 271 W C 0.744 177.346 176.519 0.139 0.000 1.280 271 W CA 0.791 58.279 57.345 0.238 0.000 1.345 271 W CB -0.275 29.187 29.460 0.004 0.000 1.118 271 W HN 0.557 nan 8.180 nan 0.000 0.629 272 S N -0.405 115.188 115.700 -0.180 0.000 2.556 272 S HA 0.456 4.925 4.470 -0.002 0.000 0.216 272 S C 0.907 175.452 174.600 -0.092 0.000 0.970 272 S CA 0.279 58.397 58.200 -0.136 0.000 0.912 272 S CB 0.162 63.092 63.200 -0.450 0.000 0.790 272 S HN 0.218 nan 8.310 nan 0.000 0.504 273 G N 1.548 110.316 108.800 -0.053 0.000 3.354 273 G HA2 0.551 4.510 3.960 -0.002 0.000 0.174 273 G HA3 0.551 4.510 3.960 -0.002 0.000 0.174 273 G C -0.724 174.160 174.900 -0.026 0.000 1.140 273 G CA 0.057 45.117 45.100 -0.066 0.000 0.897 273 G HN 0.605 nan 8.290 nan 0.000 0.685 274 S N -0.491 115.199 115.700 -0.016 0.000 2.593 274 S HA 0.745 5.214 4.470 -0.002 0.000 0.297 274 S C -0.313 174.345 174.600 0.096 0.000 1.112 274 S CA 0.325 58.535 58.200 0.016 0.000 1.043 274 S CB 1.642 64.827 63.200 -0.025 0.000 1.054 274 S HN 1.584 nan 8.310 nan 0.000 0.516 275 S N 0.837 116.643 115.700 0.177 0.000 2.546 275 S HA 0.722 5.191 4.470 -0.002 0.000 0.274 275 S C -1.081 173.637 174.600 0.196 0.000 1.121 275 S CA -1.130 57.181 58.200 0.184 0.000 0.887 275 S CB 1.343 64.794 63.200 0.420 0.000 1.094 275 S HN 1.068 nan 8.310 nan 0.000 0.474 276 K N 1.072 121.526 120.400 0.090 0.000 2.295 276 K HA 0.809 5.128 4.320 -0.002 0.000 0.239 276 K C -1.215 175.418 176.600 0.055 0.000 0.991 276 K CA -1.045 55.301 56.287 0.098 0.000 0.845 276 K CB 1.852 34.375 32.500 0.038 0.000 1.197 276 K HN 0.718 nan 8.250 nan 0.000 0.441 277 I N 1.727 122.344 120.570 0.079 0.000 2.608 277 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 277 I C -1.597 174.561 176.117 0.068 0.000 1.049 277 I CA -1.328 59.985 61.300 0.021 0.000 1.063 277 I CB 1.519 39.519 38.000 0.000 0.000 1.248 277 I HN 0.677 nan 8.210 nan 0.000 0.424 278 I N 6.678 127.285 120.570 0.062 0.000 2.509 278 I HA 0.372 4.541 4.170 -0.002 0.000 0.293 278 I C -0.591 175.576 176.117 0.085 0.000 1.020 278 I CA -0.737 60.600 61.300 0.061 0.000 1.088 278 I CB 1.993 40.000 38.000 0.012 0.000 1.267 278 I HN 0.468 nan 8.210 nan 0.000 0.430 279 K N 5.148 125.577 120.400 0.049 0.000 2.201 279 K HA 0.637 4.956 4.320 -0.002 0.000 0.278 279 K C 0.594 177.090 176.600 -0.173 0.000 1.027 279 K CA 0.584 56.791 56.287 -0.134 0.000 0.909 279 K CB 1.118 33.559 32.500 -0.098 0.000 1.062 279 K HN 0.818 nan 8.250 nan 0.000 0.465 280 A N 3.965 126.623 122.820 -0.271 0.000 5.218 280 A HA -0.292 4.027 4.320 -0.002 0.000 0.318 280 A C 0.266 177.791 177.584 -0.098 0.000 1.887 280 A CA 1.470 53.403 52.037 -0.172 0.000 0.712 280 A CB -1.421 17.498 19.000 -0.135 0.000 1.343 280 A HN 0.931 nan 8.150 nan 0.000 0.377 281 N N 0.265 118.927 118.700 -0.065 0.000 2.197 281 N HA 0.116 4.855 4.740 -0.002 0.000 0.228 281 N C -0.667 174.827 175.510 -0.027 0.000 1.212 281 N CA -0.071 52.956 53.050 -0.038 0.000 0.883 281 N CB 0.700 39.171 38.487 -0.027 0.000 1.107 281 N HN 0.477 nan 8.380 nan 0.000 0.519 282 K N 1.761 122.143 120.400 -0.030 0.000 2.408 282 K HA 0.098 4.417 4.320 -0.002 0.000 0.231 282 K C 1.005 177.602 176.600 -0.006 0.000 1.261 282 K CA 0.071 56.348 56.287 -0.016 0.000 1.193 282 K CB -0.034 32.458 32.500 -0.014 0.000 1.431 282 K HN 0.261 nan 8.250 nan 0.000 0.243 283 K N 0.747 121.143 120.400 -0.007 0.000 2.103 283 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 283 K C 1.252 177.853 176.600 0.001 0.000 1.048 283 K CA 1.083 57.368 56.287 -0.004 0.000 0.930 283 K CB 0.187 32.683 32.500 -0.006 0.000 0.716 283 K HN 0.259 nan 8.250 nan 0.000 0.444 284 E N 1.259 121.459 120.200 0.001 0.000 2.333 284 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 284 E C 0.411 177.017 176.600 0.010 0.000 1.007 284 E CA 0.978 57.380 56.400 0.004 0.000 0.845 284 E CB -0.029 29.672 29.700 0.002 0.000 0.766 284 E HN 0.490 nan 8.360 nan 0.000 0.507 285 E N 1.473 121.681 120.200 0.014 0.000 2.542 285 E HA 0.074 4.423 4.350 -0.002 0.000 0.224 285 E C -0.223 176.399 176.600 0.037 0.000 1.110 285 E CA -0.254 56.161 56.400 0.024 0.000 1.350 285 E CB 0.460 30.176 29.700 0.027 0.000 1.302 285 E HN 0.048 nan 8.360 nan 0.000 0.435 286 S N 0.945 116.663 115.700 0.031 0.000 2.572 286 S HA 0.299 4.768 4.470 -0.002 0.000 0.279 286 S C 0.249 174.881 174.600 0.053 0.000 1.341 286 S CA -0.453 57.771 58.200 0.041 0.000 1.043 286 S CB 1.304 64.519 63.200 0.025 0.000 0.887 286 S HN 0.210 nan 8.310 nan 0.000 0.516 287 R N 0.423 120.969 120.500 0.076 0.000 2.771 287 R HA 0.442 4.781 4.340 -0.002 0.000 0.274 287 R C -1.303 175.066 176.300 0.115 0.000 0.987 287 R CA -1.106 55.046 56.100 0.086 0.000 0.908 287 R CB 1.216 31.576 30.300 0.099 0.000 1.213 287 R HN 0.615 nan 8.270 nan 0.000 0.468 288 L N 2.488 123.769 121.223 0.097 0.000 2.534 288 L HA 0.038 4.377 4.340 -0.002 0.000 0.271 288 L C 0.284 177.266 176.870 0.187 0.000 1.178 288 L CA 0.635 55.543 54.840 0.112 0.000 0.907 288 L CB 0.067 42.157 42.059 0.052 0.000 1.164 288 L HN 0.681 nan 8.230 nan 0.000 0.482 289 F N 5.872 125.873 119.950 0.085 0.000 2.243 289 F HA 0.212 4.738 4.527 -0.002 0.000 0.287 289 F C -0.249 175.675 175.800 0.208 0.000 1.067 289 F CA 0.431 58.506 58.000 0.125 0.000 1.304 289 F CB 0.140 39.227 39.000 0.146 0.000 1.087 289 F HN 0.501 nan 8.300 nan 0.000 0.513 290 Y N 0.249 120.567 120.300 0.030 0.000 2.521 290 Y HA 0.396 4.945 4.550 -0.002 0.000 0.332 290 Y C -1.993 173.915 175.900 0.014 0.000 1.121 290 Y CA -1.877 56.168 58.100 -0.093 0.000 1.037 290 Y CB 1.126 39.510 38.460 -0.128 0.000 1.330 290 Y HN -0.023 nan 8.280 nan 0.000 0.452 291 D N 3.798 123.735 120.400 -0.772 0.000 2.402 291 D HA 0.476 5.115 4.640 -0.002 0.000 0.252 291 D C 0.200 175.964 176.300 -0.893 0.000 1.294 291 D CA 0.286 53.941 54.000 -0.574 0.000 0.948 291 D CB 1.696 42.321 40.800 -0.292 0.000 1.202 291 D HN 0.772 nan 8.370 nan 0.000 0.561 292 A N 3.166 125.533 122.820 -0.756 0.000 2.019 292 A HA 0.028 4.347 4.320 -0.002 0.000 0.219 292 A C 2.001 179.455 177.584 -0.216 0.000 1.164 292 A CA 1.734 53.509 52.037 -0.437 0.000 0.644 292 A CB -0.256 18.731 19.000 -0.022 0.000 0.805 292 A HN 0.591 nan 8.150 nan 0.000 0.449 293 A N -0.789 121.916 122.820 -0.191 0.000 2.066 293 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 293 A C 2.081 179.602 177.584 -0.104 0.000 1.157 293 A CA 1.001 52.970 52.037 -0.114 0.000 0.670 293 A CB -0.258 18.682 19.000 -0.100 0.000 0.804 293 A HN 0.349 nan 8.150 nan 0.000 0.453 294 R N -0.450 119.959 120.500 -0.152 0.000 2.246 294 R HA 0.166 4.505 4.340 -0.002 0.000 0.199 294 R C -0.175 176.082 176.300 -0.072 0.000 0.984 294 R CA 0.367 56.402 56.100 -0.109 0.000 1.015 294 R CB -0.083 30.141 30.300 -0.127 0.000 0.930 294 R HN 0.367 nan 8.270 nan 0.000 0.475 295 I N 4.261 124.782 120.570 -0.082 0.000 2.371 295 I HA 0.253 4.422 4.170 -0.002 0.000 0.282 295 I C -2.245 173.955 176.117 0.139 0.000 1.031 295 I CA -3.200 58.112 61.300 0.020 0.000 1.180 295 I CB 1.000 38.985 38.000 -0.024 0.000 1.336 295 I HN -0.245 nan 8.210 nan 0.000 0.467 296 P HA 0.193 nan 4.420 nan 0.000 0.271 296 P C -0.146 177.205 177.300 0.085 0.000 1.216 296 P CA -0.228 62.924 63.100 0.087 0.000 0.771 296 P CB 1.210 32.932 31.700 0.037 0.000 0.864 297 A N 3.600 126.405 122.820 -0.025 0.000 2.445 297 A HA 0.139 4.458 4.320 -0.002 0.000 0.242 297 A C 0.295 177.665 177.584 -0.357 0.000 1.075 297 A CA -0.140 51.716 52.037 -0.302 0.000 0.777 297 A CB -0.090 18.760 19.000 -0.251 0.000 1.013 297 A HN 0.587 nan 8.150 nan 0.000 0.493 298 E N 0.771 120.795 120.200 -0.294 0.000 2.129 298 E HA 0.308 4.657 4.350 -0.002 0.000 0.268 298 E C -1.178 175.466 176.600 0.074 0.000 0.900 298 E CA -0.295 56.041 56.400 -0.107 0.000 0.755 298 E CB 0.995 30.757 29.700 0.104 0.000 1.117 298 E HN 0.820 nan 8.360 nan 0.000 0.410 299 H N 1.756 120.935 119.070 0.182 0.000 2.525 299 H HA 0.206 4.761 4.556 -0.002 0.000 0.339 299 H C 0.424 175.695 175.328 -0.096 0.000 1.109 299 H CA -0.819 55.295 56.048 0.110 0.000 1.352 299 H CB 0.918 30.701 29.762 0.034 0.000 1.461 299 H HN 0.381 nan 8.280 nan 0.000 0.533 300 L N 0.820 121.818 121.223 -0.374 0.000 2.472 300 L HA 0.224 4.563 4.340 -0.002 0.000 0.260 300 L C 0.376 176.974 176.870 -0.454 0.000 1.209 300 L CA -0.743 53.481 54.840 -1.027 0.000 0.817 300 L CB 0.703 41.717 42.059 -1.742 0.000 1.106 300 L HN 0.609 nan 8.230 nan 0.000 0.479 301 N N 1.796 120.251 118.700 -0.408 0.000 2.444 301 N HA 0.281 5.020 4.740 -0.002 0.000 0.271 301 N C -1.365 174.004 175.510 -0.234 0.000 1.069 301 N CA -0.298 52.623 53.050 -0.215 0.000 0.965 301 N CB 1.564 39.969 38.487 -0.135 0.000 1.092 301 N HN 0.551 nan 8.380 nan 0.000 0.476 302 V N 4.201 124.024 119.914 -0.152 0.000 2.540 302 V HA 0.244 4.363 4.120 -0.002 0.000 0.302 302 V C 0.274 176.329 176.094 -0.066 0.000 1.035 302 V CA -1.040 61.173 62.300 -0.144 0.000 0.873 302 V CB 1.596 33.367 31.823 -0.087 0.000 0.992 302 V HN 0.687 nan 8.190 nan 0.000 0.428 303 K N 5.528 125.896 120.400 -0.054 0.000 2.336 303 K HA 0.281 4.600 4.320 -0.002 0.000 0.262 303 K C -2.418 174.185 176.600 0.005 0.000 0.992 303 K CA -1.032 55.247 56.287 -0.014 0.000 0.927 303 K CB -0.067 32.435 32.500 0.003 0.000 0.956 303 K HN 0.393 nan 8.250 nan 0.000 0.495 304 P HA -0.060 nan 4.420 nan 0.000 0.269 304 P C 0.833 178.138 177.300 0.009 0.000 1.215 304 P CA -0.063 63.044 63.100 0.011 0.000 0.780 304 P CB 0.588 32.292 31.700 0.006 0.000 0.898 305 L N 1.225 122.447 121.223 -0.001 0.000 2.051 305 L HA -0.278 4.061 4.340 -0.002 0.000 0.214 305 L C 2.347 179.188 176.870 -0.048 0.000 1.076 305 L CA 1.909 56.730 54.840 -0.032 0.000 0.758 305 L CB -0.863 41.130 42.059 -0.111 0.000 0.890 305 L HN 0.352 nan 8.230 nan 0.000 0.433 306 E N 0.377 120.547 120.200 -0.050 0.000 2.171 306 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 306 E C 1.538 178.129 176.600 -0.016 0.000 0.997 306 E CA 1.607 57.982 56.400 -0.043 0.000 0.810 306 E CB -0.240 29.442 29.700 -0.030 0.000 0.738 306 E HN 0.678 nan 8.360 nan 0.000 0.467 307 E N 0.194 120.396 120.200 0.004 0.000 2.499 307 E HA 0.114 4.463 4.350 -0.002 0.000 0.199 307 E C -0.099 176.534 176.600 0.054 0.000 1.016 307 E CA -0.196 56.219 56.400 0.026 0.000 0.933 307 E CB 0.149 29.867 29.700 0.028 0.000 1.050 307 E HN 0.192 nan 8.360 nan 0.000 0.462 308 Q N 1.327 121.161 119.800 0.056 0.000 2.259 308 Q HA 0.112 4.451 4.340 -0.002 0.000 0.249 308 Q C -0.204 175.878 176.000 0.138 0.000 0.914 308 Q CA -0.508 55.359 55.803 0.107 0.000 0.904 308 Q CB 1.123 29.925 28.738 0.106 0.000 1.213 308 Q HN 0.302 nan 8.270 nan 0.000 0.428 309 H N 4.120 123.247 119.070 0.095 0.000 2.771 309 H HA 0.030 4.585 4.556 -0.002 0.000 0.364 309 H C -1.652 173.736 175.328 0.100 0.000 1.133 309 H CA -1.560 54.548 56.048 0.100 0.000 1.423 309 H CB 1.171 31.016 29.762 0.138 0.000 1.425 309 H HN 0.484 nan 8.280 nan 0.000 0.606 310 P HA -0.118 nan 4.420 nan 0.000 0.223 310 P C 1.482 178.918 177.300 0.227 0.000 1.144 310 P CA 0.900 64.008 63.100 0.014 0.000 0.783 310 P CB 0.311 31.931 31.700 -0.134 0.000 0.771 311 L N -0.717 120.834 121.223 0.546 0.000 2.509 311 L HA 0.074 4.413 4.340 -0.002 0.000 0.222 311 L C 1.155 178.275 176.870 0.417 0.000 1.123 311 L CA 0.241 55.381 54.840 0.499 0.000 0.856 311 L CB -0.493 41.819 42.059 0.422 0.000 0.985 311 L HN -0.042 nan 8.230 nan 0.000 0.456 312 E N 0.094 120.516 120.200 0.370 0.000 2.366 312 E HA -0.056 4.293 4.350 -0.002 0.000 0.266 312 E C 0.974 177.784 176.600 0.350 0.000 1.015 312 E CA -0.063 56.528 56.400 0.318 0.000 0.906 312 E CB 1.309 31.170 29.700 0.269 0.000 0.979 312 E HN 0.026 nan 8.360 nan 0.000 0.443 313 S N 4.147 120.077 115.700 0.384 0.000 2.401 313 S HA -0.318 4.151 4.470 -0.002 0.000 0.236 313 S C 1.679 176.562 174.600 0.472 0.000 1.058 313 S CA 1.876 60.342 58.200 0.443 0.000 1.151 313 S CB 0.023 63.433 63.200 0.351 0.000 1.049 313 S HN 0.535 nan 8.310 nan 0.000 0.432 314 R N 0.382 121.115 120.500 0.387 0.000 2.105 314 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 314 R C 2.526 179.016 176.300 0.317 0.000 1.135 314 R CA 1.651 57.953 56.100 0.337 0.000 0.967 314 R CB -0.297 30.171 30.300 0.280 0.000 0.861 314 R HN 0.329 nan 8.270 nan 0.000 0.442 315 K N 0.929 121.477 120.400 0.246 0.000 2.025 315 K HA -0.044 4.275 4.320 -0.002 0.000 0.207 315 K C 1.961 178.659 176.600 0.163 0.000 1.049 315 K CA 1.557 57.938 56.287 0.157 0.000 0.933 315 K CB -0.292 32.275 32.500 0.111 0.000 0.714 315 K HN 0.133 nan 8.250 nan 0.000 0.438 316 A N -0.550 122.364 122.820 0.156 0.000 1.933 316 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 316 A C 1.767 179.296 177.584 -0.091 0.000 1.175 316 A CA 1.430 53.453 52.037 -0.025 0.000 0.628 316 A CB -0.917 18.069 19.000 -0.024 0.000 0.814 316 A HN 0.572 nan 8.150 nan 0.000 0.444 317 W N -2.327 119.093 121.300 0.200 0.000 3.290 317 W HA 0.170 4.829 4.660 -0.002 0.000 0.287 317 W C 1.533 178.131 176.519 0.133 0.000 1.288 317 W CA -0.124 57.308 57.345 0.145 0.000 1.725 317 W CB -0.185 29.354 29.460 0.132 0.000 1.103 317 W HN 0.518 nan 8.180 nan 0.000 0.670 318 Y N 2.131 122.558 120.300 0.211 0.000 2.062 318 Y HA -0.406 4.143 4.550 -0.002 0.000 0.276 318 Y C 1.940 177.908 175.900 0.115 0.000 1.189 318 Y CA 2.354 60.538 58.100 0.140 0.000 1.130 318 Y CB -0.550 37.962 38.460 0.087 0.000 0.959 318 Y HN -0.122 nan 8.280 nan 0.000 0.499 319 D N -0.903 119.530 120.400 0.055 0.000 2.117 319 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 319 D C 2.433 178.718 176.300 -0.026 0.000 0.982 319 D CA 1.666 55.634 54.000 -0.054 0.000 0.828 319 D CB -0.522 40.294 40.800 0.026 0.000 0.967 319 D HN 0.328 nan 8.370 nan 0.000 0.464 320 V N 1.380 121.357 119.914 0.105 0.000 2.358 320 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 320 V C 2.524 178.649 176.094 0.051 0.000 1.047 320 V CA 1.699 64.081 62.300 0.137 0.000 1.035 320 V CB -0.802 31.252 31.823 0.385 0.000 0.658 320 V HN 0.172 nan 8.190 nan 0.000 0.452 321 A N 0.678 123.532 122.820 0.058 0.000 1.902 321 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 321 A C 2.429 179.966 177.584 -0.078 0.000 1.181 321 A CA 1.996 54.026 52.037 -0.012 0.000 0.623 321 A CB -1.256 17.761 19.000 0.029 0.000 0.818 321 A HN 0.524 nan 8.150 nan 0.000 0.443 322 G N -0.609 108.088 108.800 -0.173 0.000 2.418 322 G HA2 0.008 3.967 3.960 -0.002 0.000 0.217 322 G HA3 0.008 3.967 3.960 -0.002 0.000 0.217 322 G C 1.724 176.563 174.900 -0.102 0.000 1.158 322 G CA 1.448 46.432 45.100 -0.193 0.000 0.771 322 G HN 0.800 nan 8.290 nan 0.000 0.545 323 A N 0.623 123.396 122.820 -0.079 0.000 1.898 323 A HA 0.109 4.428 4.320 -0.002 0.000 0.216 323 A C 2.395 179.956 177.584 -0.038 0.000 1.181 323 A CA 1.121 53.130 52.037 -0.047 0.000 0.620 323 A CB -0.311 18.666 19.000 -0.038 0.000 0.819 323 A HN 0.368 nan 8.150 nan 0.000 0.442 324 I N -0.396 120.148 120.570 -0.044 0.000 2.179 324 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 324 I C 2.392 178.496 176.117 -0.021 0.000 1.088 324 I CA 1.573 62.848 61.300 -0.042 0.000 1.357 324 I CB -0.274 37.692 38.000 -0.056 0.000 1.051 324 I HN 0.309 nan 8.210 nan 0.000 0.409 325 K N 0.229 120.614 120.400 -0.025 0.000 2.147 325 K HA -0.195 4.124 4.320 -0.002 0.000 0.205 325 K C 1.999 178.600 176.600 0.003 0.000 1.049 325 K CA 1.177 57.458 56.287 -0.010 0.000 0.936 325 K CB -0.209 32.280 32.500 -0.019 0.000 0.722 325 K HN 0.165 nan 8.250 nan 0.000 0.446 326 L N 0.146 121.366 121.223 -0.004 0.000 2.313 326 L HA 0.065 4.404 4.340 -0.002 0.000 0.214 326 L C 1.001 177.889 176.870 0.030 0.000 1.119 326 L CA 1.595 56.441 54.840 0.010 0.000 0.809 326 L CB -0.203 41.856 42.059 0.001 0.000 0.933 326 L HN 0.436 nan 8.230 nan 0.000 0.449 327 G N -0.423 108.395 108.800 0.030 0.000 2.143 327 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 327 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 327 G C 0.163 175.110 174.900 0.078 0.000 0.991 327 G CA 0.403 45.538 45.100 0.058 0.000 0.689 327 G HN 0.460 nan 8.290 nan 0.000 0.522 328 D N -0.332 120.100 120.400 0.053 0.000 2.374 328 D HA 0.311 4.950 4.640 -0.002 0.000 0.240 328 D C 1.278 177.630 176.300 0.086 0.000 1.229 328 D CA -0.680 53.364 54.000 0.074 0.000 0.895 328 D CB -0.064 40.761 40.800 0.041 0.000 1.046 328 D HN 0.064 nan 8.370 nan 0.000 0.498 329 F N 4.533 124.488 119.950 0.008 0.000 2.065 329 F HA -0.300 4.226 4.527 -0.002 0.000 0.298 329 F C 1.859 177.661 175.800 0.004 0.000 1.112 329 F CA 1.582 59.584 58.000 0.002 0.000 1.212 329 F CB 0.038 39.042 39.000 0.007 0.000 0.975 329 F HN 0.396 nan 8.300 nan 0.000 0.476 330 N N 0.273 119.097 118.700 0.206 0.000 2.120 330 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 330 N C 1.857 177.378 175.510 0.018 0.000 1.024 330 N CA 1.274 54.391 53.050 0.111 0.000 0.852 330 N CB -0.781 37.777 38.487 0.117 0.000 1.003 330 N HN 0.287 nan 8.380 nan 0.000 0.424 331 L N 1.352 122.583 121.223 0.013 0.000 2.093 331 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 331 L C 1.964 178.811 176.870 -0.038 0.000 1.085 331 L CA 1.051 55.886 54.840 -0.007 0.000 0.755 331 L CB -0.444 41.614 42.059 -0.001 0.000 0.904 331 L HN 0.078 nan 8.230 nan 0.000 0.435 332 I N -0.737 119.786 120.570 -0.078 0.000 2.179 332 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 332 I C 2.565 178.613 176.117 -0.116 0.000 1.088 332 I CA 1.241 62.475 61.300 -0.110 0.000 1.357 332 I CB -0.652 37.234 38.000 -0.190 0.000 1.051 332 I HN 0.314 nan 8.210 nan 0.000 0.409 333 A N 0.593 123.309 122.820 -0.174 0.000 1.902 333 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 333 A C 2.403 179.957 177.584 -0.051 0.000 1.181 333 A CA 1.918 53.876 52.037 -0.132 0.000 0.623 333 A CB -0.535 18.378 19.000 -0.144 0.000 0.818 333 A HN 0.354 nan 8.150 nan 0.000 0.443 334 K N -0.451 119.929 120.400 -0.033 0.000 2.002 334 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 334 K C 2.237 178.830 176.600 -0.012 0.000 1.048 334 K CA 2.117 58.396 56.287 -0.014 0.000 0.930 334 K CB -0.392 32.105 32.500 -0.005 0.000 0.714 334 K HN 0.630 nan 8.250 nan 0.000 0.438 335 T N -0.825 113.725 114.554 -0.007 0.000 2.821 335 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 335 T C 1.958 176.675 174.700 0.029 0.000 1.046 335 T CA 1.330 63.433 62.100 0.006 0.000 1.139 335 T CB -0.167 68.713 68.868 0.019 0.000 0.871 335 T HN 0.249 nan 8.240 nan 0.000 0.454 336 K N 0.778 121.211 120.400 0.055 0.000 2.057 336 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 336 K C 2.417 179.051 176.600 0.058 0.000 1.050 336 K CA 1.571 57.931 56.287 0.121 0.000 0.935 336 K CB -0.450 32.110 32.500 0.101 0.000 0.715 336 K HN 0.336 nan 8.250 nan 0.000 0.439 337 T N 0.957 115.520 114.554 0.015 0.000 2.746 337 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 337 T C 1.587 176.268 174.700 -0.032 0.000 1.039 337 T CA 1.479 63.577 62.100 -0.003 0.000 1.142 337 T CB -0.134 68.729 68.868 -0.007 0.000 0.866 337 T HN 0.417 nan 8.240 nan 0.000 0.444 338 E N 0.529 120.704 120.200 -0.041 0.000 2.058 338 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 338 E C 2.192 178.719 176.600 -0.120 0.000 0.997 338 E CA 1.019 57.377 56.400 -0.069 0.000 0.801 338 E CB -0.210 29.453 29.700 -0.062 0.000 0.746 338 E HN 0.431 nan 8.360 nan 0.000 0.450 339 L N 0.707 121.839 121.223 -0.152 0.000 2.027 339 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 339 L C 2.170 178.888 176.870 -0.254 0.000 1.074 339 L CA 1.561 56.230 54.840 -0.286 0.000 0.745 339 L CB -0.164 41.627 42.059 -0.447 0.000 0.898 339 L HN 0.144 nan 8.230 nan 0.000 0.433 340 E N -0.537 119.584 120.200 -0.132 0.000 2.150 340 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 340 E C 1.915 178.459 176.600 -0.093 0.000 0.985 340 E CA 1.105 57.454 56.400 -0.085 0.000 0.814 340 E CB 0.011 29.728 29.700 0.029 0.000 0.752 340 E HN 0.458 nan 8.360 nan 0.000 0.466 341 E N 0.917 121.069 120.200 -0.080 0.000 2.106 341 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 341 E C 1.908 178.450 176.600 -0.097 0.000 0.984 341 E CA 1.489 57.847 56.400 -0.070 0.000 0.806 341 E CB -0.248 29.421 29.700 -0.053 0.000 0.750 341 E HN 0.015 nan 8.360 nan 0.000 0.458 342 T N 1.024 115.500 114.554 -0.131 0.000 2.788 342 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 342 T C 1.602 176.201 174.700 -0.168 0.000 1.044 342 T CA 1.265 63.277 62.100 -0.147 0.000 1.139 342 T CB -0.137 68.620 68.868 -0.185 0.000 0.867 342 T HN 0.169 nan 8.240 nan 0.000 0.454 343 Q N 0.951 120.625 119.800 -0.211 0.000 2.050 343 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 343 Q C 2.578 178.482 176.000 -0.161 0.000 0.980 343 Q CA 1.311 56.975 55.803 -0.230 0.000 0.840 343 Q CB -0.350 28.214 28.738 -0.290 0.000 0.898 343 Q HN 0.498 nan 8.270 nan 0.000 0.424 344 R N 0.670 121.096 120.500 -0.123 0.000 2.103 344 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 344 R C 2.178 178.439 176.300 -0.066 0.000 1.142 344 R CA 1.574 57.626 56.100 -0.080 0.000 0.960 344 R CB -0.160 30.108 30.300 -0.054 0.000 0.858 344 R HN 0.443 nan 8.270 nan 0.000 0.439 345 E N 0.590 120.749 120.200 -0.068 0.000 2.077 345 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 345 E C 2.133 178.706 176.600 -0.045 0.000 0.989 345 E CA 0.838 57.207 56.400 -0.051 0.000 0.800 345 E CB -0.153 29.515 29.700 -0.053 0.000 0.746 345 E HN 0.303 nan 8.360 nan 0.000 0.452 346 L N 0.869 122.054 121.223 -0.063 0.000 2.012 346 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 346 L C 2.588 179.447 176.870 -0.019 0.000 1.073 346 L CA 1.130 55.944 54.840 -0.043 0.000 0.748 346 L CB -0.099 41.912 42.059 -0.081 0.000 0.891 346 L HN 0.116 nan 8.230 nan 0.000 0.431 347 R N 0.225 120.700 120.500 -0.041 0.000 2.073 347 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 347 R C 2.116 178.414 176.300 -0.003 0.000 1.134 347 R CA 1.285 57.375 56.100 -0.017 0.000 0.952 347 R CB -0.624 29.654 30.300 -0.037 0.000 0.850 347 R HN 0.430 nan 8.270 nan 0.000 0.433 348 K N 0.700 121.091 120.400 -0.016 0.000 2.063 348 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 348 K C 2.103 178.703 176.600 -0.000 0.000 1.048 348 K CA 1.452 57.733 56.287 -0.010 0.000 0.928 348 K CB -0.122 32.368 32.500 -0.017 0.000 0.713 348 K HN 0.326 nan 8.250 nan 0.000 0.442 349 E N 1.459 121.660 120.200 0.002 0.000 2.051 349 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 349 E C 1.693 178.307 176.600 0.023 0.000 0.991 349 E CA 1.262 57.668 56.400 0.010 0.000 0.799 349 E CB 0.134 29.840 29.700 0.009 0.000 0.748 349 E HN 0.297 nan 8.360 nan 0.000 0.449 350 E N 0.299 120.522 120.200 0.037 0.000 2.097 350 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 350 E C 2.090 178.715 176.600 0.042 0.000 1.000 350 E CA 1.463 57.897 56.400 0.055 0.000 0.804 350 E CB -0.119 29.635 29.700 0.089 0.000 0.740 350 E HN 0.244 nan 8.360 nan 0.000 0.454 351 E N 0.938 121.157 120.200 0.032 0.000 2.077 351 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 351 E C 1.863 178.474 176.600 0.017 0.000 0.989 351 E CA 1.390 57.805 56.400 0.024 0.000 0.800 351 E CB -0.152 29.557 29.700 0.015 0.000 0.746 351 E HN 0.244 nan 8.360 nan 0.000 0.452 352 A N 0.305 123.133 122.820 0.013 0.000 1.897 352 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 352 A C 2.104 179.694 177.584 0.011 0.000 1.181 352 A CA 1.720 53.763 52.037 0.009 0.000 0.620 352 A CB -0.403 18.600 19.000 0.006 0.000 0.821 352 A HN 0.139 nan 8.150 nan 0.000 0.443 353 K N -0.553 119.856 120.400 0.015 0.000 2.487 353 K HA 0.200 4.519 4.320 -0.002 0.000 0.192 353 K C 0.779 177.389 176.600 0.017 0.000 1.027 353 K CA 0.733 57.029 56.287 0.015 0.000 1.054 353 K CB -0.557 31.953 32.500 0.018 0.000 0.824 353 K HN 0.755 nan 8.250 nan 0.000 0.510 354 G N 1.330 110.142 108.800 0.020 0.000 2.314 354 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.292 354 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.292 354 G C -0.306 174.609 174.900 0.025 0.000 1.059 354 G CA 0.413 45.525 45.100 0.020 0.000 0.982 354 G HN 0.178 nan 8.290 nan 0.000 0.505 355 I N 0.103 120.694 120.570 0.036 0.000 2.740 355 I HA 0.705 4.874 4.170 -0.002 0.000 0.303 355 I C 0.591 176.750 176.117 0.070 0.000 1.044 355 I CA -1.034 60.292 61.300 0.044 0.000 1.064 355 I CB 1.899 39.927 38.000 0.047 0.000 1.249 355 I HN 0.477 nan 8.210 nan 0.000 0.433 356 S N 3.680 119.424 115.700 0.072 0.000 2.566 356 S HA 0.461 4.930 4.470 -0.002 0.000 0.298 356 S C -0.911 173.779 174.600 0.150 0.000 1.083 356 S CA -0.792 57.478 58.200 0.116 0.000 0.978 356 S CB 2.305 65.557 63.200 0.087 0.000 1.073 356 S HN 0.677 nan 8.310 nan 0.000 0.491 357 W N 2.620 123.947 121.300 0.045 0.000 2.266 357 W HA 0.255 4.914 4.660 -0.002 0.000 0.317 357 W C -0.925 175.632 176.519 0.062 0.000 1.310 357 W CA -0.132 57.242 57.345 0.048 0.000 1.207 357 W CB 0.546 30.039 29.460 0.054 0.000 1.199 357 W HN 0.747 nan 8.180 nan 0.000 0.544 358 Q N 4.845 124.236 119.800 -0.682 0.000 2.314 358 Q HA 0.214 4.553 4.340 -0.002 0.000 0.259 358 Q C -0.281 175.401 176.000 -0.529 0.000 0.951 358 Q CA -0.778 54.762 55.803 -0.439 0.000 0.909 358 Q CB 1.486 30.015 28.738 -0.349 0.000 1.236 358 Q HN 0.240 nan 8.270 nan 0.000 0.444 359 R N 1.315 121.758 120.500 -0.095 0.000 2.590 359 R HA 0.037 4.376 4.340 -0.002 0.000 0.274 359 R C 0.995 177.282 176.300 -0.021 0.000 1.061 359 R CA 0.275 56.413 56.100 0.062 0.000 1.081 359 R CB 0.199 30.683 30.300 0.306 0.000 0.984 359 R HN 0.588 nan 8.270 nan 0.000 0.448 360 R N 1.610 122.056 120.500 -0.090 0.000 2.055 360 R HA -0.004 4.335 4.340 -0.002 0.000 0.226 360 R C 0.426 176.648 176.300 -0.129 0.000 1.135 360 R CA 1.355 57.281 56.100 -0.290 0.000 0.959 360 R CB 0.204 30.061 30.300 -0.738 0.000 0.854 360 R HN 0.641 nan 8.270 nan 0.000 0.431 361 W N -1.268 120.168 121.300 0.228 0.000 2.714 361 W HA 0.302 4.961 4.660 -0.002 0.000 0.353 361 W C -0.715 175.651 176.519 -0.254 0.000 0.999 361 W CA -0.460 56.892 57.345 0.013 0.000 1.629 361 W CB 0.191 29.678 29.460 0.046 0.000 1.106 361 W HN -0.114 nan 8.180 nan 0.000 0.545 362 F N 1.384 121.600 119.950 0.443 0.000 2.563 362 F HA 0.555 5.081 4.527 -0.002 0.000 0.316 362 F C 0.335 176.462 175.800 0.544 0.000 1.076 362 F CA -0.996 57.295 58.000 0.485 0.000 0.921 362 F CB 1.403 40.673 39.000 0.450 0.000 1.209 362 F HN -0.572 nan 8.300 nan 0.000 0.462 363 K N 1.249 122.082 120.400 0.722 0.000 2.422 363 K HA 0.299 4.618 4.320 -0.002 0.000 0.251 363 K C -1.625 175.097 176.600 0.203 0.000 0.933 363 K CA -0.848 55.700 56.287 0.435 0.000 0.798 363 K CB 1.962 34.582 32.500 0.200 0.000 1.238 363 K HN 0.645 nan 8.250 nan 0.000 0.428 364 D N 1.766 121.873 120.400 -0.489 0.000 2.316 364 D HA 0.186 4.825 4.640 -0.002 0.000 0.245 364 D C -0.498 175.589 176.300 -0.354 0.000 1.171 364 D CA -0.206 53.280 54.000 -0.857 0.000 0.856 364 D CB 0.028 39.933 40.800 -1.491 0.000 1.090 364 D HN 0.080 nan 8.370 nan 0.000 0.476 365 F N 1.185 121.015 119.950 -0.199 0.000 2.411 365 F HA 0.133 4.659 4.527 -0.002 0.000 0.350 365 F C 1.054 176.880 175.800 0.044 0.000 1.114 365 F CA -0.830 57.153 58.000 -0.030 0.000 1.135 365 F CB 1.097 40.162 39.000 0.107 0.000 1.120 365 F HN 0.251 nan 8.300 nan 0.000 0.495 366 D N 3.650 124.083 120.400 0.054 0.000 2.422 366 D HA -0.007 4.632 4.640 -0.002 0.000 0.227 366 D C 0.206 176.593 176.300 0.145 0.000 1.190 366 D CA 0.052 54.090 54.000 0.064 0.000 0.905 366 D CB 0.235 41.014 40.800 -0.035 0.000 1.034 366 D HN 0.445 nan 8.370 nan 0.000 0.507 367 Y N 1.367 121.724 120.300 0.095 0.000 2.529 367 Y HA -0.031 4.518 4.550 -0.002 0.000 0.290 367 Y C 1.587 177.552 175.900 0.108 0.000 1.177 367 Y CA -0.120 58.077 58.100 0.160 0.000 1.305 367 Y CB -0.192 38.447 38.460 0.298 0.000 1.047 367 Y HN 0.244 nan 8.280 nan 0.000 0.522 368 S N -1.167 114.644 115.700 0.185 0.000 2.585 368 S HA 0.076 4.545 4.470 -0.002 0.000 0.273 368 S C 1.323 175.971 174.600 0.080 0.000 1.339 368 S CA -0.481 57.791 58.200 0.120 0.000 1.028 368 S CB 1.483 64.727 63.200 0.073 0.000 0.906 368 S HN 0.045 nan 8.310 nan 0.000 0.528 369 V N 1.575 121.530 119.914 0.069 0.000 2.720 369 V HA -0.050 4.069 4.120 -0.002 0.000 0.256 369 V C 1.583 177.694 176.094 0.028 0.000 1.082 369 V CA 1.791 64.118 62.300 0.046 0.000 1.101 369 V CB -1.531 30.316 31.823 0.041 0.000 0.693 369 V HN 1.076 nan 8.190 nan 0.000 0.479 370 T N -0.951 113.620 114.554 0.028 0.000 3.390 370 T HA 0.384 4.733 4.350 -0.002 0.000 0.351 370 T C -2.306 172.400 174.700 0.009 0.000 1.759 370 T CA -1.583 60.526 62.100 0.015 0.000 1.561 370 T CB 0.965 69.841 68.868 0.014 0.000 1.011 370 T HN 0.234 nan 8.240 nan 0.000 0.689 371 P HA 0.223 nan 4.420 nan 0.000 0.272 371 P C -0.124 177.162 177.300 -0.023 0.000 1.223 371 P CA -0.296 62.798 63.100 -0.011 0.000 0.784 371 P CB 1.010 32.697 31.700 -0.021 0.000 0.923 372 E N 1.296 121.476 120.200 -0.033 0.000 2.413 372 E HA -0.044 4.305 4.350 -0.002 0.000 0.263 372 E C 1.118 177.692 176.600 -0.043 0.000 1.015 372 E CA 0.011 56.390 56.400 -0.035 0.000 0.916 372 E CB 0.437 30.111 29.700 -0.043 0.000 0.947 372 E HN 0.457 nan 8.360 nan 0.000 0.440 373 E N 1.860 122.039 120.200 -0.035 0.000 2.171 373 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 373 E C 1.701 178.272 176.600 -0.048 0.000 0.997 373 E CA 1.180 57.558 56.400 -0.037 0.000 0.810 373 E CB -0.034 29.650 29.700 -0.027 0.000 0.738 373 E HN 0.733 nan 8.360 nan 0.000 0.467 374 G N 0.434 109.202 108.800 -0.054 0.000 2.887 374 G HA2 0.265 4.224 3.960 -0.002 0.000 0.211 374 G HA3 0.265 4.224 3.960 -0.002 0.000 0.211 374 G C 0.478 175.320 174.900 -0.096 0.000 1.152 374 G CA 0.278 45.340 45.100 -0.065 0.000 0.769 374 G HN 0.262 nan 8.290 nan 0.000 0.541 375 A N 0.128 122.882 122.820 -0.110 0.000 2.366 375 A HA 0.628 4.947 4.320 -0.002 0.000 0.249 375 A C 0.206 177.659 177.584 -0.218 0.000 1.084 375 A CA -0.343 51.594 52.037 -0.166 0.000 0.794 375 A CB 0.345 19.253 19.000 -0.154 0.000 1.034 375 A HN 0.240 nan 8.150 nan 0.000 0.491 376 L N 1.055 122.059 121.223 -0.364 0.000 2.417 376 L HA 0.407 4.746 4.340 -0.002 0.000 0.268 376 L C -0.425 176.200 176.870 -0.409 0.000 1.158 376 L CA -0.467 54.064 54.840 -0.514 0.000 0.819 376 L CB 0.957 42.389 42.059 -1.045 0.000 1.112 376 L HN 0.417 nan 8.230 nan 0.000 0.458 377 V N 2.197 121.988 119.914 -0.206 0.000 2.680 377 V HA 0.415 4.534 4.120 -0.002 0.000 0.309 377 V C -2.005 174.173 176.094 0.139 0.000 1.052 377 V CA -1.695 60.580 62.300 -0.042 0.000 0.908 377 V CB 1.687 33.476 31.823 -0.056 0.000 1.001 377 V HN 0.676 nan 8.190 nan 0.000 0.431 378 P HA 0.132 nan 4.420 nan 0.000 0.268 378 P C -0.396 176.880 177.300 -0.039 0.000 1.208 378 P CA -0.118 62.925 63.100 -0.095 0.000 0.777 378 P CB 0.920 32.242 31.700 -0.631 0.000 0.875 379 E N 1.484 121.669 120.200 -0.025 0.000 2.376 379 E HA 0.062 4.411 4.350 -0.002 0.000 0.254 379 E C 1.410 178.000 176.600 -0.017 0.000 1.213 379 E CA -0.316 56.080 56.400 -0.007 0.000 0.945 379 E CB 0.514 30.212 29.700 -0.003 0.000 1.057 379 E HN 0.337 nan 8.360 nan 0.000 0.479 380 K N 0.672 121.066 120.400 -0.010 0.000 1.971 380 K HA -0.142 4.177 4.320 -0.002 0.000 0.221 380 K C 0.791 177.387 176.600 -0.007 0.000 1.050 380 K CA 1.568 57.850 56.287 -0.009 0.000 0.967 380 K CB -0.056 32.438 32.500 -0.009 0.000 0.733 380 K HN 0.377 nan 8.250 nan 0.000 0.445 381 D N 2.008 122.403 120.400 -0.007 0.000 2.652 381 D HA -0.023 4.616 4.640 -0.002 0.000 0.247 381 D C -0.549 175.754 176.300 0.004 0.000 1.232 381 D CA 0.288 54.284 54.000 -0.006 0.000 0.863 381 D CB -0.754 40.040 40.800 -0.011 0.000 1.023 381 D HN 0.222 nan 8.370 nan 0.000 0.474 382 D N -0.016 120.394 120.400 0.017 0.000 2.583 382 D HA -0.083 4.556 4.640 -0.002 0.000 0.232 382 D C 1.276 177.619 176.300 0.071 0.000 1.128 382 D CA 0.548 54.581 54.000 0.055 0.000 0.859 382 D CB 1.008 41.868 40.800 0.100 0.000 1.169 382 D HN -0.109 nan 8.370 nan 0.000 0.481 383 T N 3.462 118.066 114.554 0.082 0.000 2.737 383 T HA -0.171 4.178 4.350 -0.002 0.000 0.265 383 T C 1.540 176.297 174.700 0.093 0.000 1.038 383 T CA 0.713 62.853 62.100 0.066 0.000 1.144 383 T CB -0.436 68.473 68.868 0.070 0.000 0.866 383 T HN 0.526 nan 8.240 nan 0.000 0.434 384 F N 1.943 121.905 119.950 0.019 0.000 2.095 384 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 384 F C 1.940 177.717 175.800 -0.040 0.000 1.104 384 F CA 0.970 58.943 58.000 -0.045 0.000 1.232 384 F CB -0.691 38.267 39.000 -0.069 0.000 0.987 384 F HN 0.050 nan 8.300 nan 0.000 0.475 385 L N 0.596 121.804 121.223 -0.027 0.000 2.012 385 L HA -0.295 4.044 4.340 -0.002 0.000 0.210 385 L C 2.673 179.430 176.870 -0.189 0.000 1.073 385 L CA 2.285 57.053 54.840 -0.119 0.000 0.748 385 L CB -0.858 41.243 42.059 0.070 0.000 0.891 385 L HN 0.234 nan 8.230 nan 0.000 0.431 386 K N 0.199 120.528 120.400 -0.118 0.000 2.103 386 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 386 K C 1.990 178.493 176.600 -0.161 0.000 1.052 386 K CA 1.254 57.471 56.287 -0.117 0.000 0.945 386 K CB -0.358 32.097 32.500 -0.076 0.000 0.722 386 K HN 0.256 nan 8.250 nan 0.000 0.443 387 L N 0.986 122.098 121.223 -0.186 0.000 2.109 387 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 387 L C 2.828 179.534 176.870 -0.273 0.000 1.086 387 L CA 1.001 55.726 54.840 -0.191 0.000 0.760 387 L CB -0.556 41.423 42.059 -0.134 0.000 0.910 387 L HN 0.359 nan 8.230 nan 0.000 0.437 388 A N -0.976 121.568 122.820 -0.460 0.000 1.969 388 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 388 A C 2.536 179.924 177.584 -0.328 0.000 1.169 388 A CA 1.842 53.562 52.037 -0.527 0.000 0.635 388 A CB -0.474 17.939 19.000 -0.977 0.000 0.810 388 A HN 0.337 nan 8.150 nan 0.000 0.445 389 S N -0.421 115.120 115.700 -0.266 0.000 2.371 389 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 389 S C 2.148 176.657 174.600 -0.152 0.000 1.029 389 S CA 1.338 59.433 58.200 -0.176 0.000 0.978 389 S CB -0.391 62.729 63.200 -0.134 0.000 0.833 389 S HN 0.761 nan 8.310 nan 0.000 0.466 390 A N 0.774 123.502 122.820 -0.153 0.000 1.969 390 A HA 0.077 4.396 4.320 -0.002 0.000 0.218 390 A C 2.006 179.503 177.584 -0.144 0.000 1.169 390 A CA 1.363 53.323 52.037 -0.129 0.000 0.635 390 A CB -0.522 18.408 19.000 -0.118 0.000 0.810 390 A HN 0.564 nan 8.150 nan 0.000 0.445 391 L N -1.117 119.996 121.223 -0.183 0.000 2.477 391 L HA 0.207 4.546 4.340 -0.002 0.000 0.220 391 L C 0.630 177.358 176.870 -0.236 0.000 1.106 391 L CA 1.347 56.052 54.840 -0.225 0.000 0.851 391 L CB -0.577 41.322 42.059 -0.266 0.000 0.994 391 L HN 0.538 nan 8.230 nan 0.000 0.462 392 N N -1.075 117.509 118.700 -0.194 0.000 2.780 392 N HA -0.242 4.497 4.740 -0.002 0.000 0.248 392 N C -0.533 174.876 175.510 -0.168 0.000 1.102 392 N CA 0.885 53.839 53.050 -0.159 0.000 0.697 392 N CB -1.725 36.681 38.487 -0.135 0.000 1.028 392 N HN 0.352 nan 8.380 nan 0.000 0.554 393 L N 0.388 121.490 121.223 -0.201 0.000 2.350 393 L HA 0.531 4.870 4.340 -0.002 0.000 0.275 393 L C 0.634 177.434 176.870 -0.116 0.000 1.099 393 L CA -0.091 54.647 54.840 -0.170 0.000 0.808 393 L CB 1.261 43.201 42.059 -0.199 0.000 1.149 393 L HN 0.244 nan 8.230 nan 0.000 0.442 394 S N 1.337 117.018 115.700 -0.032 0.000 2.562 394 S HA 0.133 4.602 4.470 -0.002 0.000 0.281 394 S C 1.043 175.692 174.600 0.083 0.000 1.333 394 S CA 0.145 58.361 58.200 0.028 0.000 1.052 394 S CB 0.526 63.768 63.200 0.069 0.000 0.884 394 S HN 0.840 nan 8.310 nan 0.000 0.506 395 T N 1.627 116.257 114.554 0.127 0.000 3.069 395 T HA 0.296 4.645 4.350 -0.002 0.000 0.252 395 T C 0.429 175.387 174.700 0.430 0.000 1.053 395 T CA -0.213 62.062 62.100 0.291 0.000 0.964 395 T CB -0.112 68.907 68.868 0.252 0.000 1.005 395 T HN 0.549 nan 8.240 nan 0.000 0.532 396 K N 1.667 122.239 120.400 0.287 0.000 2.118 396 K HA 0.267 4.586 4.320 -0.002 0.000 0.240 396 K C -0.149 176.634 176.600 0.305 0.000 1.035 396 K CA -0.469 55.965 56.287 0.244 0.000 0.899 396 K CB 0.297 32.900 32.500 0.170 0.000 1.085 396 K HN 0.130 nan 8.250 nan 0.000 0.498 397 N N 0.508 119.347 118.700 0.232 0.000 3.111 397 N HA 0.070 4.809 4.740 -0.002 0.000 0.302 397 N C -0.779 174.992 175.510 0.435 0.000 1.317 397 N CA -0.474 52.767 53.050 0.319 0.000 1.151 397 N CB 0.329 38.922 38.487 0.176 0.000 1.456 397 N HN 0.422 nan 8.380 nan 0.000 0.547 398 A N 1.013 124.055 122.820 0.370 0.000 2.248 398 A HA 0.582 4.901 4.320 -0.002 0.000 0.316 398 A C -2.258 175.343 177.584 0.029 0.000 1.101 398 A CA -1.628 50.582 52.037 0.288 0.000 0.875 398 A CB 0.375 19.471 19.000 0.160 0.000 1.207 398 A HN 0.098 nan 8.150 nan 0.000 0.504 399 P HA 0.067 nan 4.420 nan 0.000 0.266 399 P C -0.325 176.767 177.300 -0.346 0.000 1.193 399 P CA 0.270 62.812 63.100 -0.931 0.000 0.770 399 P CB 0.341 31.694 31.700 -0.578 0.000 0.836 400 S N 1.854 117.380 115.700 -0.290 0.000 2.563 400 S HA 0.291 4.760 4.470 -0.002 0.000 0.294 400 S C 1.552 176.177 174.600 0.041 0.000 1.279 400 S CA 1.087 59.272 58.200 -0.025 0.000 1.069 400 S CB -0.627 62.588 63.200 0.024 0.000 0.828 400 S HN 0.924 nan 8.310 nan 0.000 0.497 401 G N 2.788 111.675 108.800 0.145 0.000 2.175 401 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 401 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 401 G C 0.196 175.230 174.900 0.223 0.000 0.982 401 G CA 0.031 45.295 45.100 0.273 0.000 0.641 401 G HN 0.747 nan 8.290 nan 0.000 0.527 402 T N 2.097 116.715 114.554 0.106 0.000 2.867 402 T HA 0.445 4.794 4.350 -0.002 0.000 0.297 402 T C 0.379 175.110 174.700 0.052 0.000 0.989 402 T CA 0.246 62.390 62.100 0.074 0.000 1.159 402 T CB 1.150 70.050 68.868 0.054 0.000 0.928 402 T HN 0.234 nan 8.240 nan 0.000 0.538 403 L N 4.162 125.405 121.223 0.033 0.000 2.357 403 L HA 0.354 4.693 4.340 -0.002 0.000 0.273 403 L C 0.234 177.098 176.870 -0.010 0.000 1.080 403 L CA -0.389 54.438 54.840 -0.022 0.000 0.803 403 L CB 1.153 43.188 42.059 -0.041 0.000 1.174 403 L HN 0.383 nan 8.230 nan 0.000 0.443 404 V N 3.270 123.166 119.914 -0.030 0.000 2.539 404 V HA 0.288 4.407 4.120 -0.002 0.000 0.300 404 V C 1.247 177.337 176.094 -0.007 0.000 1.019 404 V CA 1.569 63.860 62.300 -0.015 0.000 1.160 404 V CB -0.148 31.656 31.823 -0.031 0.000 0.901 404 V HN 1.058 nan 8.190 nan 0.000 0.481 405 G N 3.880 112.685 108.800 0.008 0.000 2.284 405 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 405 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 405 G C -0.019 174.891 174.900 0.018 0.000 1.009 405 G CA -0.022 45.084 45.100 0.010 0.000 0.625 405 G HN 0.674 nan 8.290 nan 0.000 0.501 406 D N 0.536 120.949 120.400 0.022 0.000 2.390 406 D HA 0.288 4.927 4.640 -0.002 0.000 0.236 406 D C 1.461 177.782 176.300 0.035 0.000 1.189 406 D CA 0.479 54.497 54.000 0.030 0.000 0.887 406 D CB 0.652 41.474 40.800 0.037 0.000 1.198 406 D HN 0.386 nan 8.370 nan 0.000 0.444 407 K N 0.941 121.362 120.400 0.035 0.000 2.044 407 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 407 K C 1.298 177.927 176.600 0.048 0.000 1.049 407 K CA 1.304 57.614 56.287 0.038 0.000 0.927 407 K CB 0.132 32.654 32.500 0.036 0.000 0.713 407 K HN 0.307 nan 8.250 nan 0.000 0.443 408 E N 0.760 120.992 120.200 0.054 0.000 2.160 408 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 408 E C 1.650 178.298 176.600 0.080 0.000 0.991 408 E CA 1.489 57.932 56.400 0.071 0.000 0.810 408 E CB -0.219 29.520 29.700 0.065 0.000 0.742 408 E HN 0.501 nan 8.360 nan 0.000 0.466 409 D N 0.242 120.682 120.400 0.067 0.000 2.277 409 D HA -0.060 4.579 4.640 -0.002 0.000 0.208 409 D C 1.313 177.649 176.300 0.060 0.000 0.962 409 D CA 0.517 54.559 54.000 0.069 0.000 0.865 409 D CB 0.128 40.961 40.800 0.054 0.000 0.939 409 D HN -0.033 nan 8.370 nan 0.000 0.510 410 R N 0.035 120.565 120.500 0.051 0.000 2.356 410 R HA 0.121 4.460 4.340 -0.002 0.000 0.234 410 R C 0.371 176.699 176.300 0.047 0.000 0.929 410 R CA -0.191 55.935 56.100 0.044 0.000 1.084 410 R CB 0.174 30.495 30.300 0.035 0.000 1.105 410 R HN 0.011 nan 8.270 nan 0.000 0.515 411 K N 2.208 122.642 120.400 0.058 0.000 2.412 411 K HA -0.007 4.312 4.320 -0.002 0.000 0.281 411 K C -0.385 176.246 176.600 0.053 0.000 1.027 411 K CA 0.120 56.442 56.287 0.058 0.000 0.989 411 K CB 0.569 33.114 32.500 0.075 0.000 0.935 411 K HN 0.066 nan 8.250 nan 0.000 0.475 412 E N 2.988 123.214 120.200 0.043 0.000 2.398 412 E HA -0.082 4.267 4.350 -0.002 0.000 0.263 412 E C -0.450 176.173 176.600 0.038 0.000 1.046 412 E CA 0.286 56.709 56.400 0.037 0.000 0.908 412 E CB 0.368 30.086 29.700 0.030 0.000 0.963 412 E HN 0.781 nan 8.360 nan 0.000 0.431 413 D N 1.120 121.541 120.400 0.035 0.000 2.704 413 D HA -0.245 4.394 4.640 -0.002 0.000 0.232 413 D C -0.793 175.530 176.300 0.038 0.000 1.183 413 D CA 0.289 54.309 54.000 0.033 0.000 0.647 413 D CB -1.273 39.542 40.800 0.025 0.000 1.013 413 D HN 0.065 nan 8.370 nan 0.000 0.415 414 L N 1.165 122.418 121.223 0.049 0.000 2.272 414 L HA 0.329 4.668 4.340 -0.002 0.000 0.289 414 L C 0.697 177.602 176.870 0.058 0.000 1.032 414 L CA -0.310 54.567 54.840 0.061 0.000 0.810 414 L CB 1.673 43.782 42.059 0.085 0.000 1.205 414 L HN 0.305 nan 8.230 nan 0.000 0.422 415 S N 2.623 118.348 115.700 0.041 0.000 2.606 415 S HA 0.390 4.859 4.470 -0.002 0.000 0.257 415 S C 0.342 174.956 174.600 0.024 0.000 1.327 415 S CA -0.499 57.714 58.200 0.023 0.000 0.984 415 S CB 0.813 64.008 63.200 -0.009 0.000 0.941 415 S HN 0.651 nan 8.310 nan 0.000 0.576 416 S N 0.445 116.142 115.700 -0.005 0.000 2.526 416 S HA 0.364 4.833 4.470 -0.002 0.000 0.220 416 S C -0.507 173.965 174.600 -0.212 0.000 1.159 416 S CA -0.548 57.629 58.200 -0.039 0.000 1.196 416 S CB -0.472 62.819 63.200 0.153 0.000 1.225 416 S HN 0.601 nan 8.310 nan 0.000 0.432 417 I N 2.836 123.196 120.570 -0.349 0.000 2.353 417 I HA 0.430 4.599 4.170 -0.002 0.000 0.293 417 I C -0.221 175.508 176.117 -0.646 0.000 0.992 417 I CA -0.450 60.642 61.300 -0.346 0.000 1.268 417 I CB 0.795 38.633 38.000 -0.269 0.000 1.387 417 I HN 0.293 nan 8.210 nan 0.000 0.478 418 H N 4.043 123.041 119.070 -0.119 0.000 2.637 418 H HA 0.247 4.802 4.556 -0.002 0.000 0.363 418 H C -1.331 173.797 175.328 -0.334 0.000 1.131 418 H CA -0.764 55.116 56.048 -0.280 0.000 1.183 418 H CB 1.512 31.155 29.762 -0.199 0.000 1.637 418 H HN 0.497 nan 8.280 nan 0.000 0.531 419 W N 2.431 123.485 121.300 -0.411 0.000 2.272 419 W HA 0.381 5.040 4.660 -0.002 0.000 0.318 419 W C 0.515 177.105 176.519 0.119 0.000 1.255 419 W CA -0.296 56.975 57.345 -0.123 0.000 1.200 419 W CB 0.761 30.033 29.460 -0.314 0.000 1.170 419 W HN 0.165 nan 8.180 nan 0.000 0.549 420 R N 2.876 123.701 120.500 0.543 0.000 2.686 420 R HA 0.325 4.664 4.340 -0.002 0.000 0.283 420 R C -1.110 175.515 176.300 0.540 0.000 0.978 420 R CA -1.394 54.944 56.100 0.398 0.000 0.897 420 R CB 1.512 31.813 30.300 0.002 0.000 1.192 420 R HN 0.403 nan 8.270 nan 0.000 0.457 421 F N 2.451 122.547 119.950 0.245 0.000 2.471 421 F HA 0.150 4.676 4.527 -0.002 0.000 0.353 421 F C -0.026 175.738 175.800 -0.060 0.000 1.113 421 F CA -0.035 57.913 58.000 -0.087 0.000 1.262 421 F CB 0.841 39.806 39.000 -0.058 0.000 1.146 421 F HN 0.177 nan 8.300 nan 0.000 0.578 422 Q N 5.937 125.281 119.800 -0.760 0.000 2.571 422 Q HA 0.163 4.502 4.340 -0.002 0.000 0.243 422 Q C 1.050 176.446 176.000 -1.007 0.000 1.055 422 Q CA -0.498 54.953 55.803 -0.587 0.000 0.815 422 Q CB 1.222 29.849 28.738 -0.185 0.000 1.151 422 Q HN 0.764 nan 8.270 nan 0.000 0.519 423 R N 2.226 122.006 120.500 -1.201 0.000 2.140 423 R HA -0.244 4.095 4.340 -0.002 0.000 0.250 423 R C 0.894 176.973 176.300 -0.370 0.000 1.150 423 R CA 2.170 57.748 56.100 -0.870 0.000 0.966 423 R CB 0.186 30.231 30.300 -0.424 0.000 0.869 423 R HN 0.415 nan 8.270 nan 0.000 0.445 424 E N 0.168 120.208 120.200 -0.266 0.000 2.097 424 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 424 E C 1.997 178.545 176.600 -0.087 0.000 1.000 424 E CA 1.706 58.023 56.400 -0.139 0.000 0.804 424 E CB -0.347 29.292 29.700 -0.102 0.000 0.740 424 E HN 0.367 nan 8.360 nan 0.000 0.454 425 L N -0.296 120.885 121.223 -0.070 0.000 2.131 425 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 425 L C 2.378 179.369 176.870 0.202 0.000 1.092 425 L CA 1.079 55.973 54.840 0.090 0.000 0.759 425 L CB -0.449 41.711 42.059 0.168 0.000 0.903 425 L HN 0.424 nan 8.230 nan 0.000 0.435 426 W N 1.460 122.684 121.300 -0.126 0.000 2.453 426 W HA -0.146 4.513 4.660 -0.002 0.000 0.289 426 W C 1.748 178.213 176.519 -0.091 0.000 1.215 426 W CA 0.862 58.078 57.345 -0.215 0.000 1.297 426 W CB 0.034 29.328 29.460 -0.278 0.000 1.113 426 W HN 0.218 nan 8.180 nan 0.000 0.551 427 D N 0.942 121.220 120.400 -0.203 0.000 2.149 427 D HA -0.231 4.408 4.640 -0.002 0.000 0.198 427 D C 1.634 177.777 176.300 -0.260 0.000 0.990 427 D CA 1.975 55.813 54.000 -0.268 0.000 0.839 427 D CB -0.471 40.251 40.800 -0.131 0.000 0.948 427 D HN 0.560 nan 8.370 nan 0.000 0.460 428 E N 0.911 121.015 120.200 -0.160 0.000 2.419 428 E HA 0.050 4.399 4.350 -0.002 0.000 0.190 428 E C 0.178 176.721 176.600 -0.096 0.000 1.040 428 E CA -0.331 56.002 56.400 -0.112 0.000 0.900 428 E CB 0.021 29.688 29.700 -0.055 0.000 1.054 428 E HN -0.030 nan 8.360 nan 0.000 0.462 429 E N 2.419 122.515 120.200 -0.172 0.000 2.480 429 E HA -0.072 4.277 4.350 -0.002 0.000 0.258 429 E C 0.152 176.694 176.600 -0.098 0.000 0.984 429 E CA 0.444 56.800 56.400 -0.075 0.000 0.930 429 E CB 0.895 30.451 29.700 -0.240 0.000 0.936 429 E HN 0.135 nan 8.360 nan 0.000 0.466 430 K N 3.331 123.730 120.400 -0.002 0.000 2.348 430 K HA 0.116 4.436 4.320 -0.002 0.000 0.194 430 K C 0.937 177.557 176.600 0.033 0.000 1.052 430 K CA 0.504 56.790 56.287 -0.002 0.000 1.004 430 K CB 0.529 33.036 32.500 0.012 0.000 0.873 430 K HN 0.482 nan 8.250 nan 0.000 0.523 431 E N 0.283 120.530 120.200 0.079 0.000 2.288 431 E HA 0.124 4.473 4.350 -0.002 0.000 0.200 431 E C 0.162 176.857 176.600 0.159 0.000 0.880 431 E CA -0.118 56.363 56.400 0.134 0.000 0.971 431 E CB 0.589 30.411 29.700 0.203 0.000 0.954 431 E HN -0.011 nan 8.360 nan 0.000 0.489 432 I N 3.412 124.090 120.570 0.179 0.000 2.588 432 I HA 0.069 4.238 4.170 -0.002 0.000 0.283 432 I C 0.517 176.774 176.117 0.234 0.000 1.119 432 I CA 0.010 61.472 61.300 0.270 0.000 1.419 432 I CB 0.405 38.731 38.000 0.544 0.000 1.394 432 I HN -0.110 nan 8.210 nan 0.000 0.562 433 V N 5.149 125.206 119.914 0.239 0.000 3.160 433 V HA 0.665 4.784 4.120 -0.002 0.000 0.310 433 V C -0.401 175.820 176.094 0.212 0.000 1.181 433 V CA -0.979 61.444 62.300 0.205 0.000 1.047 433 V CB 2.263 34.154 31.823 0.114 0.000 1.068 433 V HN 0.545 nan 8.190 nan 0.000 0.441 434 L N 0.000 121.327 121.223 0.173 0.000 2.949 434 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 434 L CA 0.000 54.889 54.840 0.082 0.000 0.813 434 L CB 0.000 42.104 42.059 0.074 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502