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 1ven_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIELSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 V N 1.548 121.428 119.914 -0.057 0.000 2.740 2 V HA 0.216 4.340 4.120 0.006 0.000 0.303 2 V C 0.930 177.035 176.094 0.020 0.000 1.054 2 V CA 1.243 63.540 62.300 -0.004 0.000 1.106 2 V CB 0.253 31.988 31.823 -0.146 0.000 0.957 2 V HN 1.045 nan 8.190 nan 0.000 0.486 3 N N 2.480 121.210 118.700 0.050 0.000 2.815 3 N HA -0.196 4.548 4.740 0.006 0.000 0.249 3 N C 0.953 176.518 175.510 0.092 0.000 1.114 3 N CA 0.314 53.402 53.050 0.063 0.000 0.717 3 N CB -1.175 37.339 38.487 0.045 0.000 1.074 3 N HN 1.376 nan 8.380 nan 0.000 0.555 4 G N -0.548 108.330 108.800 0.130 0.000 2.175 4 G HA2 -0.397 3.566 3.960 0.006 0.000 0.265 4 G HA3 -0.397 3.566 3.960 0.006 0.000 0.265 4 G C 0.201 175.160 174.900 0.100 0.000 0.979 4 G CA 1.364 46.566 45.100 0.170 0.000 0.663 4 G HN 0.521 nan 8.290 nan 0.000 0.533 5 K N -0.241 120.202 120.400 0.072 0.000 2.209 5 K HA 0.640 4.964 4.320 0.006 0.000 0.238 5 K C 1.151 177.765 176.600 0.025 0.000 1.028 5 K CA -0.280 56.035 56.287 0.048 0.000 0.935 5 K CB 0.887 33.408 32.500 0.034 0.000 1.162 5 K HN 0.238 nan 8.250 nan 0.000 0.485 6 G N 0.031 108.834 108.800 0.006 0.000 2.990 6 G HA2 0.412 4.375 3.960 0.006 0.000 0.208 6 G HA3 0.412 4.375 3.960 0.006 0.000 0.208 6 G C -0.318 174.564 174.900 -0.030 0.000 1.334 6 G CA -0.943 44.141 45.100 -0.026 0.000 1.024 6 G HN 0.648 nan 8.290 nan 0.000 0.574 7 M N -0.187 119.377 119.600 -0.060 0.000 2.198 7 M HA 0.334 4.818 4.480 0.006 0.000 0.315 7 M C -0.001 176.308 176.300 0.015 0.000 1.134 7 M CA -0.537 54.749 55.300 -0.023 0.000 1.171 7 M CB 0.505 33.018 32.600 -0.144 0.000 1.413 7 M HN 0.373 nan 8.290 nan 0.000 0.467 8 N N 2.642 121.396 118.700 0.091 0.000 2.452 8 N HA 0.155 4.898 4.740 0.006 0.000 0.266 8 N C -1.829 173.735 175.510 0.091 0.000 1.175 8 N CA -1.437 51.674 53.050 0.102 0.000 0.945 8 N CB 0.884 39.470 38.487 0.165 0.000 1.063 8 N HN 0.501 nan 8.380 nan 0.000 0.472 9 P HA -0.081 nan 4.420 nan 0.000 0.223 9 P C -0.115 177.201 177.300 0.028 0.000 1.144 9 P CA 1.063 64.173 63.100 0.017 0.000 0.783 9 P CB 0.479 32.177 31.700 -0.002 0.000 0.771 10 D N -1.863 118.568 120.400 0.052 0.000 2.349 10 D HA -0.008 4.635 4.640 0.006 0.000 0.214 10 D C 0.573 176.893 176.300 0.033 0.000 1.063 10 D CA -0.406 53.607 54.000 0.022 0.000 0.847 10 D CB -0.577 40.237 40.800 0.022 0.000 0.933 10 D HN 0.202 nan 8.370 nan 0.000 0.513 11 Y N 2.634 122.933 120.300 -0.002 0.000 2.895 11 Y HA -0.093 4.460 4.550 0.006 0.000 0.334 11 Y C 0.060 175.917 175.900 -0.071 0.000 1.261 11 Y CA 0.449 58.564 58.100 0.026 0.000 1.560 11 Y CB 0.244 38.770 38.460 0.110 0.000 1.253 11 Y HN -0.297 nan 8.280 nan 0.000 0.582 12 K N 4.557 124.360 120.400 -0.994 0.000 2.527 12 K HA 0.761 5.085 4.320 0.006 0.000 0.260 12 K C -1.488 174.346 176.600 -1.277 0.000 0.937 12 K CA -1.023 54.686 56.287 -0.963 0.000 0.826 12 K CB 1.979 34.059 32.500 -0.700 0.000 1.359 12 K HN 0.637 nan 8.250 nan 0.000 0.434 13 A N 2.095 124.414 122.820 -0.835 0.000 2.324 13 A HA 0.729 5.053 4.320 0.006 0.000 0.330 13 A C -1.487 175.927 177.584 -0.282 0.000 1.165 13 A CA -0.408 51.372 52.037 -0.429 0.000 0.813 13 A CB 0.316 19.311 19.000 -0.009 0.000 1.197 13 A HN 0.569 nan 8.150 nan 0.000 0.484 14 Y N 0.282 120.773 120.300 0.318 0.000 2.562 14 Y HA 0.625 5.178 4.550 0.006 0.000 0.343 14 Y C -0.211 175.755 175.900 0.111 0.000 1.025 14 Y CA -1.108 57.130 58.100 0.230 0.000 1.082 14 Y CB 1.856 40.352 38.460 0.060 0.000 1.264 14 Y HN 0.581 nan 8.280 nan 0.000 0.478 15 L N 3.431 124.633 121.223 -0.035 0.000 2.325 15 L HA 0.474 4.818 4.340 0.006 0.000 0.281 15 L C -0.948 175.834 176.870 -0.147 0.000 1.004 15 L CA -1.019 53.570 54.840 -0.419 0.000 0.823 15 L CB 1.443 42.925 42.059 -0.962 0.000 1.236 15 L HN 0.719 nan 8.230 nan 0.000 0.415 16 M N 4.668 124.202 119.600 -0.110 0.000 2.188 16 M HA 0.385 4.868 4.480 0.006 0.000 0.354 16 M C 0.157 176.477 176.300 0.035 0.000 1.342 16 M CA 0.120 55.393 55.300 -0.045 0.000 1.117 16 M CB 1.092 33.663 32.600 -0.049 0.000 1.670 16 M HN 0.603 nan 8.290 nan 0.000 0.466 17 A N 6.738 129.583 122.820 0.042 0.000 2.310 17 A HA 0.648 4.972 4.320 0.006 0.000 0.260 17 A C -2.458 175.111 177.584 -0.025 0.000 1.112 17 A CA -1.118 50.945 52.037 0.044 0.000 0.804 17 A CB -0.860 18.186 19.000 0.077 0.000 1.081 17 A HN 0.687 nan 8.150 nan 0.000 0.499 18 P HA 0.202 nan 4.420 nan 0.000 0.273 18 P C 0.591 177.901 177.300 0.016 0.000 1.250 18 P CA -0.348 62.714 63.100 -0.064 0.000 0.793 18 P CB 0.404 32.012 31.700 -0.152 0.000 1.011 19 L N -0.791 120.468 121.223 0.060 0.000 2.131 19 L HA -0.014 4.330 4.340 0.006 0.000 0.206 19 L C 1.121 178.068 176.870 0.128 0.000 1.087 19 L CA 1.315 56.245 54.840 0.151 0.000 0.767 19 L CB -0.478 41.645 42.059 0.107 0.000 0.917 19 L HN 0.329 nan 8.230 nan 0.000 0.441 20 K N 0.969 121.382 120.400 0.022 0.000 2.202 20 K HA 0.172 4.495 4.320 0.006 0.000 0.264 20 K C -0.086 176.493 176.600 -0.035 0.000 1.010 20 K CA -0.387 55.884 56.287 -0.027 0.000 0.940 20 K CB 0.732 33.197 32.500 -0.059 0.000 0.983 20 K HN -0.012 nan 8.250 nan 0.000 0.475 21 K N 1.777 122.120 120.400 -0.094 0.000 2.380 21 K HA -0.010 4.314 4.320 0.006 0.000 0.267 21 K C 1.397 177.917 176.600 -0.133 0.000 0.990 21 K CA -0.426 55.779 56.287 -0.138 0.000 0.946 21 K CB 0.335 32.570 32.500 -0.442 0.000 0.937 21 K HN 0.395 nan 8.250 nan 0.000 0.491 22 I N 2.965 123.458 120.570 -0.129 0.000 2.151 22 I HA -0.189 3.985 4.170 0.006 0.000 0.243 22 I C -0.825 174.977 176.117 -0.526 0.000 1.080 22 I CA 1.415 62.416 61.300 -0.498 0.000 1.339 22 I CB -2.062 35.287 38.000 -1.085 0.000 1.039 22 I HN 0.527 nan 8.210 nan 0.000 0.409 23 P HA -0.126 nan 4.420 nan 0.000 0.228 23 P C 1.021 178.201 177.300 -0.201 0.000 1.151 23 P CA 1.180 64.061 63.100 -0.366 0.000 0.770 23 P CB -0.086 31.511 31.700 -0.173 0.000 0.786 24 E N -1.667 118.429 120.200 -0.174 0.000 2.474 24 E HA 0.059 4.412 4.350 0.006 0.000 0.195 24 E C 1.072 177.612 176.600 -0.099 0.000 1.039 24 E CA 0.107 56.437 56.400 -0.116 0.000 0.881 24 E CB 0.240 29.877 29.700 -0.105 0.000 0.970 24 E HN 0.147 nan 8.360 nan 0.000 0.486 25 V N -0.587 119.251 119.914 -0.125 0.000 2.950 25 V HA 0.102 4.226 4.120 0.006 0.000 0.231 25 V C 0.886 176.951 176.094 -0.049 0.000 1.205 25 V CA 0.873 63.131 62.300 -0.070 0.000 1.239 25 V CB 1.430 33.204 31.823 -0.081 0.000 1.050 25 V HN 0.133 nan 8.190 nan 0.000 0.498 26 T N -0.124 114.369 114.554 -0.103 0.000 2.626 26 T HA 0.334 4.687 4.350 0.006 0.000 0.299 26 T C -1.635 172.968 174.700 -0.161 0.000 1.181 26 T CA -0.520 61.543 62.100 -0.062 0.000 1.053 26 T CB 1.436 70.335 68.868 0.052 0.000 1.566 26 T HN 0.468 nan 8.240 nan 0.000 0.486 27 N N -0.194 118.453 118.700 -0.088 0.000 2.476 27 N HA 0.177 4.921 4.740 0.006 0.000 0.276 27 N C 0.455 175.922 175.510 -0.071 0.000 1.204 27 N CA -0.679 52.300 53.050 -0.118 0.000 0.974 27 N CB 0.789 39.285 38.487 0.014 0.000 1.204 27 N HN 0.824 nan 8.380 nan 0.000 0.543 28 W N -0.035 121.322 121.300 0.095 0.000 2.402 28 W HA -0.029 4.634 4.660 0.006 0.000 0.286 28 W C 2.368 178.989 176.519 0.169 0.000 1.221 28 W CA 0.483 57.911 57.345 0.137 0.000 1.257 28 W CB -0.003 29.507 29.460 0.082 0.000 1.120 28 W HN 0.709 nan 8.180 nan 0.000 0.551 29 E N -0.001 120.388 120.200 0.316 0.000 2.051 29 E HA -0.197 4.157 4.350 0.006 0.000 0.192 29 E C 1.859 178.563 176.600 0.173 0.000 0.991 29 E CA 2.019 58.542 56.400 0.205 0.000 0.799 29 E CB -0.233 29.551 29.700 0.140 0.000 0.748 29 E HN 0.080 nan 8.360 nan 0.000 0.449 30 T N 0.805 115.458 114.554 0.165 0.000 2.788 30 T HA -0.160 4.194 4.350 0.006 0.000 0.268 30 T C 1.370 176.194 174.700 0.206 0.000 1.044 30 T CA 1.189 63.379 62.100 0.151 0.000 1.139 30 T CB -0.424 68.526 68.868 0.138 0.000 0.867 30 T HN 0.242 nan 8.240 nan 0.000 0.454 31 F N 2.124 122.137 119.950 0.106 0.000 2.102 31 F HA -0.074 4.456 4.527 0.006 0.000 0.298 31 F C 2.188 178.063 175.800 0.124 0.000 1.105 31 F CA 1.321 59.395 58.000 0.124 0.000 1.239 31 F CB -0.399 38.642 39.000 0.068 0.000 0.991 31 F HN 0.172 nan 8.300 nan 0.000 0.474 32 E N 0.012 120.215 120.200 0.005 0.000 2.110 32 E HA -0.237 4.116 4.350 0.006 0.000 0.193 32 E C 1.911 178.451 176.600 -0.100 0.000 0.988 32 E CA 1.577 57.903 56.400 -0.124 0.000 0.804 32 E CB -0.377 29.341 29.700 0.030 0.000 0.745 32 E HN 0.620 nan 8.360 nan 0.000 0.458 33 N N 0.429 119.124 118.700 -0.008 0.000 2.270 33 N HA -0.127 4.617 4.740 0.006 0.000 0.181 33 N C 1.216 176.749 175.510 0.037 0.000 1.016 33 N CA 0.651 53.713 53.050 0.020 0.000 0.870 33 N CB 0.096 38.604 38.487 0.035 0.000 0.979 33 N HN 0.060 nan 8.380 nan 0.000 0.431 34 D N 1.020 121.429 120.400 0.016 0.000 2.144 34 D HA -0.070 4.573 4.640 0.006 0.000 0.199 34 D C 1.963 178.238 176.300 -0.041 0.000 0.984 34 D CA 0.667 54.692 54.000 0.042 0.000 0.834 34 D CB -0.103 40.750 40.800 0.088 0.000 0.955 34 D HN 0.244 nan 8.370 nan 0.000 0.465 35 L N 0.123 121.226 121.223 -0.201 0.000 2.072 35 L HA -0.053 4.290 4.340 0.006 0.000 0.205 35 L C 2.535 179.360 176.870 -0.076 0.000 1.079 35 L CA 0.852 55.561 54.840 -0.219 0.000 0.752 35 L CB -0.187 41.641 42.059 -0.386 0.000 0.906 35 L HN -0.064 nan 8.230 nan 0.000 0.436 36 R N -0.681 119.807 120.500 -0.020 0.000 2.096 36 R HA -0.218 4.126 4.340 0.006 0.000 0.235 36 R C 2.169 178.553 176.300 0.140 0.000 1.127 36 R CA 1.759 57.886 56.100 0.046 0.000 0.968 36 R CB -0.413 29.919 30.300 0.054 0.000 0.861 36 R HN 0.565 nan 8.270 nan 0.000 0.440 37 W N 1.208 122.481 121.300 -0.044 0.000 2.381 37 W HA -0.173 4.491 4.660 0.006 0.000 0.301 37 W C 1.860 178.387 176.519 0.012 0.000 1.205 37 W CA 1.148 58.482 57.345 -0.018 0.000 1.285 37 W CB -0.075 29.364 29.460 -0.034 0.000 1.133 37 W HN 0.117 nan 8.180 nan 0.000 0.521 38 A N 0.978 123.744 122.820 -0.090 0.000 1.902 38 A HA -0.269 4.055 4.320 0.006 0.000 0.217 38 A C 1.998 179.599 177.584 0.029 0.000 1.181 38 A CA 2.079 54.050 52.037 -0.110 0.000 0.623 38 A CB -0.999 17.901 19.000 -0.167 0.000 0.818 38 A HN 0.388 nan 8.150 nan 0.000 0.443 39 K N -0.516 119.889 120.400 0.009 0.000 2.097 39 K HA -0.180 4.143 4.320 0.006 0.000 0.206 39 K C 2.165 178.753 176.600 -0.020 0.000 1.049 39 K CA 1.561 57.865 56.287 0.028 0.000 0.933 39 K CB -0.198 32.311 32.500 0.015 0.000 0.717 39 K HN 0.611 nan 8.250 nan 0.000 0.442 40 Q N -0.019 119.745 119.800 -0.061 0.000 2.226 40 Q HA -0.123 4.221 4.340 0.006 0.000 0.204 40 Q C 0.591 176.474 176.000 -0.194 0.000 0.975 40 Q CA 1.363 57.113 55.803 -0.088 0.000 0.866 40 Q CB 0.015 28.736 28.738 -0.028 0.000 0.915 40 Q HN 0.380 nan 8.270 nan 0.000 0.440 41 N N -1.280 117.244 118.700 -0.293 0.000 2.276 41 N HA 0.133 4.877 4.740 0.006 0.000 0.212 41 N C 0.231 175.606 175.510 -0.224 0.000 1.127 41 N CA 0.526 53.395 53.050 -0.302 0.000 0.834 41 N CB 1.249 39.476 38.487 -0.435 0.000 1.014 41 N HN 0.287 nan 8.380 nan 0.000 0.491 42 G N -0.414 108.295 108.800 -0.153 0.000 2.176 42 G HA2 -0.259 3.705 3.960 0.006 0.000 0.232 42 G HA3 -0.259 3.705 3.960 0.006 0.000 0.232 42 G C -0.203 174.624 174.900 -0.122 0.000 0.986 42 G CA -0.573 44.439 45.100 -0.146 0.000 0.643 42 G HN 0.209 nan 8.290 nan 0.000 0.522 43 F N 0.295 120.263 119.950 0.030 0.000 2.438 43 F HA 0.566 5.097 4.527 0.006 0.000 0.356 43 F C 1.315 177.153 175.800 0.064 0.000 1.099 43 F CA -0.549 57.470 58.000 0.032 0.000 1.185 43 F CB 0.832 39.804 39.000 -0.048 0.000 1.115 43 F HN 0.084 nan 8.300 nan 0.000 0.526 44 Y N 2.753 123.135 120.300 0.136 0.000 2.347 44 Y HA 0.473 5.027 4.550 0.006 0.000 0.294 44 Y C 0.643 176.656 175.900 0.188 0.000 1.117 44 Y CA 0.692 58.854 58.100 0.103 0.000 1.184 44 Y CB 0.137 38.609 38.460 0.021 0.000 1.047 44 Y HN 0.497 nan 8.280 nan 0.000 0.546 45 A N -0.242 122.749 122.820 0.285 0.000 2.610 45 A HA 0.520 4.843 4.320 0.006 0.000 0.291 45 A C -1.935 175.749 177.584 0.167 0.000 1.086 45 A CA -0.660 51.460 52.037 0.138 0.000 0.677 45 A CB 0.502 19.571 19.000 0.115 0.000 1.278 45 A HN 0.173 nan 8.150 nan 0.000 0.414 46 I N 1.675 122.293 120.570 0.080 0.000 2.378 46 I HA 0.569 4.742 4.170 0.006 0.000 0.291 46 I C 0.319 176.459 176.117 0.038 0.000 0.992 46 I CA -0.125 61.225 61.300 0.084 0.000 1.154 46 I CB 1.684 39.795 38.000 0.184 0.000 1.315 46 I HN 0.840 nan 8.210 nan 0.000 0.448 47 T N 4.820 119.350 114.554 -0.041 0.000 2.875 47 T HA 0.628 4.982 4.350 0.006 0.000 0.284 47 T C -0.691 173.880 174.700 -0.215 0.000 0.995 47 T CA -0.605 61.394 62.100 -0.168 0.000 1.060 47 T CB 1.676 70.425 68.868 -0.199 0.000 0.967 47 T HN 0.457 nan 8.240 nan 0.000 0.476 48 V N 2.057 121.714 119.914 -0.429 0.000 2.932 48 V HA 0.403 4.527 4.120 0.006 0.000 0.307 48 V C -1.414 174.156 176.094 -0.873 0.000 1.147 48 V CA -0.938 60.985 62.300 -0.628 0.000 0.951 48 V CB 2.232 33.478 31.823 -0.961 0.000 1.031 48 V HN 1.085 nan 8.190 nan 0.000 0.426 49 D N 5.229 125.175 120.400 -0.756 0.000 2.312 49 D HA 0.291 4.934 4.640 0.006 0.000 0.252 49 D C -1.207 174.462 176.300 -1.053 0.000 1.150 49 D CA 0.361 53.779 54.000 -0.970 0.000 0.870 49 D CB 1.173 41.235 40.800 -1.229 0.000 1.153 49 D HN 0.332 nan 8.370 nan 0.000 0.457 50 F N 1.990 121.522 119.950 -0.698 0.000 2.325 50 F HA 0.245 4.775 4.527 0.006 0.000 0.369 50 F C -0.187 175.353 175.800 -0.433 0.000 1.095 50 F CA -1.327 56.432 58.000 -0.402 0.000 1.082 50 F CB 0.346 39.230 39.000 -0.192 0.000 1.289 50 F HN 0.226 nan 8.300 nan 0.000 0.462 51 W N 3.504 124.908 121.300 0.173 0.000 2.253 51 W HA 0.045 4.709 4.660 0.006 0.000 0.322 51 W C 1.049 177.682 176.519 0.190 0.000 1.342 51 W CA -0.514 56.883 57.345 0.087 0.000 1.218 51 W CB 0.427 29.895 29.460 0.014 0.000 1.205 51 W HN 0.667 nan 8.180 nan 0.000 0.551 52 W N 2.882 124.283 121.300 0.169 0.000 2.363 52 W HA -0.103 4.560 4.660 0.006 0.000 0.296 52 W C 1.912 178.501 176.519 0.116 0.000 1.212 52 W CA 1.904 59.312 57.345 0.106 0.000 1.260 52 W CB -0.916 28.558 29.460 0.024 0.000 1.131 52 W HN 0.469 nan 8.180 nan 0.000 0.530 53 G N -0.273 108.639 108.800 0.187 0.000 2.498 53 G HA2 -0.248 3.716 3.960 0.006 0.000 0.219 53 G HA3 -0.248 3.716 3.960 0.006 0.000 0.219 53 G C 1.170 176.103 174.900 0.055 0.000 1.119 53 G CA 1.299 46.392 45.100 -0.013 0.000 0.766 53 G HN 0.232 nan 8.290 nan 0.000 0.552 54 D N -0.194 120.312 120.400 0.176 0.000 2.323 54 D HA 0.100 4.744 4.640 0.006 0.000 0.218 54 D C 2.578 178.958 176.300 0.134 0.000 0.973 54 D CA 0.268 54.357 54.000 0.149 0.000 0.890 54 D CB -0.027 40.898 40.800 0.208 0.000 1.011 54 D HN 0.288 nan 8.370 nan 0.000 0.499 55 M N -0.078 119.636 119.600 0.190 0.000 2.492 55 M HA 0.036 4.520 4.480 0.006 0.000 0.262 55 M C 0.748 177.162 176.300 0.189 0.000 1.090 55 M CA 0.859 56.212 55.300 0.089 0.000 1.110 55 M CB 0.437 33.104 32.600 0.112 0.000 1.407 55 M HN -0.160 nan 8.290 nan 0.000 0.470 56 E N 0.636 121.000 120.200 0.273 0.000 4.170 56 E HA 0.052 4.406 4.350 0.006 0.000 0.199 56 E C 0.801 177.533 176.600 0.221 0.000 1.080 56 E CA -0.073 56.490 56.400 0.272 0.000 1.446 56 E CB 0.553 30.598 29.700 0.575 0.000 1.170 56 E HN 0.189 nan 8.360 nan 0.000 0.429 57 K N 0.576 121.050 120.400 0.123 0.000 1.984 57 K HA -0.116 4.208 4.320 0.006 0.000 0.209 57 K C 1.294 178.004 176.600 0.183 0.000 1.046 57 K CA 1.479 57.830 56.287 0.107 0.000 0.934 57 K CB 0.103 32.630 32.500 0.044 0.000 0.717 57 K HN 0.163 nan 8.250 nan 0.000 0.438 58 N N 0.191 118.935 118.700 0.074 0.000 2.069 58 N HA -0.078 4.665 4.740 0.006 0.000 0.191 58 N C 0.958 176.408 175.510 -0.100 0.000 1.031 58 N CA 1.572 54.626 53.050 0.006 0.000 0.852 58 N CB -0.086 38.371 38.487 -0.050 0.000 1.018 58 N HN 0.425 nan 8.380 nan 0.000 0.423 59 G N -0.736 107.867 108.800 -0.329 0.000 2.441 59 G HA2 0.131 4.094 3.960 0.006 0.000 0.294 59 G HA3 0.131 4.094 3.960 0.006 0.000 0.294 59 G C -1.935 172.198 174.900 -1.278 0.000 1.393 59 G CA -0.692 43.781 45.100 -1.045 0.000 0.796 59 G HN 0.008 nan 8.290 nan 0.000 0.494 60 D N 0.472 119.789 120.400 -1.805 0.000 2.487 60 D HA 0.303 4.946 4.640 0.006 0.000 0.243 60 D C 0.905 176.806 176.300 -0.665 0.000 1.154 60 D CA 1.074 54.323 54.000 -1.252 0.000 0.876 60 D CB 0.504 40.756 40.800 -0.913 0.000 1.161 60 D HN 0.427 nan 8.370 nan 0.000 0.478 61 Q N 1.312 120.727 119.800 -0.642 0.000 2.416 61 Q HA -0.254 4.090 4.340 0.006 0.000 0.235 61 Q C -0.550 175.016 176.000 -0.724 0.000 0.773 61 Q CA 0.902 56.258 55.803 -0.745 0.000 1.286 61 Q CB -1.937 26.628 28.738 -0.289 0.000 1.556 61 Q HN 0.772 nan 8.270 nan 0.000 0.650 62 Q N 0.252 119.666 119.800 -0.644 0.000 2.655 62 Q HA 0.380 4.724 4.340 0.006 0.000 0.228 62 Q C -0.515 175.310 176.000 -0.292 0.000 1.186 62 Q CA -0.245 55.348 55.803 -0.349 0.000 1.004 62 Q CB 0.226 28.810 28.738 -0.256 0.000 1.242 62 Q HN 0.032 nan 8.270 nan 0.000 0.558 63 F N 0.661 120.600 119.950 -0.018 0.000 2.370 63 F HA 0.291 4.822 4.527 0.006 0.000 0.324 63 F C 0.570 176.247 175.800 -0.204 0.000 1.116 63 F CA -0.818 57.092 58.000 -0.150 0.000 1.123 63 F CB 0.861 39.795 39.000 -0.110 0.000 1.238 63 F HN 0.233 nan 8.300 nan 0.000 0.536 64 D N 0.807 121.094 120.400 -0.190 0.000 2.365 64 D HA 0.262 4.905 4.640 0.006 0.000 0.235 64 D C -0.938 175.201 176.300 -0.268 0.000 1.368 64 D CA -0.273 53.657 54.000 -0.118 0.000 1.001 64 D CB 0.101 40.894 40.800 -0.012 0.000 1.364 64 D HN 0.242 nan 8.370 nan 0.000 0.577 65 F N 1.491 121.511 119.950 0.117 0.000 2.654 65 F HA 0.124 4.654 4.527 0.006 0.000 0.303 65 F C 2.336 178.126 175.800 -0.017 0.000 1.099 65 F CA -0.077 57.938 58.000 0.026 0.000 1.270 65 F CB 0.266 39.236 39.000 -0.050 0.000 1.024 65 F HN 0.321 nan 8.300 nan 0.000 0.548 66 S N -0.365 115.433 115.700 0.164 0.000 2.370 66 S HA -0.323 4.151 4.470 0.006 0.000 0.226 66 S C 2.056 176.717 174.600 0.102 0.000 1.033 66 S CA 1.363 59.634 58.200 0.118 0.000 1.011 66 S CB -1.073 62.200 63.200 0.121 0.000 0.852 66 S HN 0.493 nan 8.310 nan 0.000 0.457 67 Y N 2.893 123.231 120.300 0.064 0.000 2.145 67 Y HA 0.071 4.625 4.550 0.006 0.000 0.286 67 Y C 2.673 178.600 175.900 0.045 0.000 1.145 67 Y CA 0.887 59.056 58.100 0.114 0.000 1.148 67 Y CB -1.093 37.468 38.460 0.168 0.000 0.981 67 Y HN 0.323 nan 8.280 nan 0.000 0.507 68 A N 0.170 122.817 122.820 -0.288 0.000 1.978 68 A HA -0.243 4.080 4.320 0.006 0.000 0.220 68 A C 2.093 179.382 177.584 -0.491 0.000 1.170 68 A CA 1.967 53.538 52.037 -0.775 0.000 0.636 68 A CB -0.657 17.734 19.000 -1.014 0.000 0.810 68 A HN 0.703 nan 8.150 nan 0.000 0.448 69 Q N -1.393 118.214 119.800 -0.321 0.000 2.083 69 Q HA -0.139 4.204 4.340 0.006 0.000 0.198 69 Q C 2.337 178.083 176.000 -0.423 0.000 0.969 69 Q CA 1.394 56.990 55.803 -0.345 0.000 0.838 69 Q CB -0.154 28.543 28.738 -0.069 0.000 0.900 69 Q HN 0.553 nan 8.270 nan 0.000 0.436 70 R N 0.614 120.907 120.500 -0.345 0.000 2.092 70 R HA -0.141 4.202 4.340 0.006 0.000 0.231 70 R C 1.768 177.639 176.300 -0.716 0.000 1.119 70 R CA 1.178 56.975 56.100 -0.505 0.000 0.970 70 R CB -0.603 29.421 30.300 -0.459 0.000 0.864 70 R HN 0.236 nan 8.270 nan 0.000 0.440 71 F N 0.509 120.038 119.950 -0.701 0.000 2.102 71 F HA -0.029 4.501 4.527 0.006 0.000 0.298 71 F C 2.004 177.643 175.800 -0.269 0.000 1.105 71 F CA 1.649 59.398 58.000 -0.419 0.000 1.239 71 F CB -0.766 38.090 39.000 -0.240 0.000 0.991 71 F HN 0.119 nan 8.300 nan 0.000 0.474 72 A N -0.249 122.545 122.820 -0.045 0.000 1.933 72 A HA -0.264 4.059 4.320 0.006 0.000 0.218 72 A C 2.094 179.451 177.584 -0.379 0.000 1.175 72 A CA 1.789 53.677 52.037 -0.248 0.000 0.628 72 A CB -1.020 17.546 19.000 -0.723 0.000 0.814 72 A HN 0.527 nan 8.150 nan 0.000 0.444 73 Q N 0.215 119.717 119.800 -0.496 0.000 2.096 73 Q HA -0.127 4.217 4.340 0.006 0.000 0.204 73 Q C 2.202 178.117 176.000 -0.143 0.000 0.982 73 Q CA 2.381 58.062 55.803 -0.204 0.000 0.850 73 Q CB -0.578 28.048 28.738 -0.187 0.000 0.901 73 Q HN 0.522 nan 8.270 nan 0.000 0.422 74 S N -1.166 114.400 115.700 -0.223 0.000 2.406 74 S HA -0.057 4.417 4.470 0.006 0.000 0.228 74 S C 1.809 176.382 174.600 -0.044 0.000 1.020 74 S CA 0.923 59.070 58.200 -0.089 0.000 0.965 74 S CB -0.173 63.053 63.200 0.043 0.000 0.798 74 S HN 0.271 nan 8.310 nan 0.000 0.488 75 V N 2.131 122.008 119.914 -0.061 0.000 2.407 75 V HA -0.184 3.940 4.120 0.006 0.000 0.248 75 V C 2.390 178.465 176.094 -0.032 0.000 1.055 75 V CA 1.768 64.039 62.300 -0.049 0.000 1.049 75 V CB -0.488 31.356 31.823 0.035 0.000 0.662 75 V HN 0.463 nan 8.190 nan 0.000 0.455 76 K N 0.352 120.748 120.400 -0.006 0.000 2.026 76 K HA -0.213 4.111 4.320 0.006 0.000 0.208 76 K C 1.992 178.595 176.600 0.005 0.000 1.048 76 K CA 1.841 58.143 56.287 0.025 0.000 0.929 76 K CB -0.242 32.310 32.500 0.087 0.000 0.713 76 K HN 0.424 nan 8.250 nan 0.000 0.439 77 N N 0.867 119.565 118.700 -0.004 0.000 2.192 77 N HA -0.169 4.575 4.740 0.006 0.000 0.188 77 N C 1.469 176.971 175.510 -0.013 0.000 1.013 77 N CA 1.457 54.505 53.050 -0.004 0.000 0.863 77 N CB -0.310 38.175 38.487 -0.003 0.000 0.990 77 N HN 0.350 nan 8.380 nan 0.000 0.430 78 A N -0.193 122.605 122.820 -0.037 0.000 2.218 78 A HA 0.387 4.711 4.320 0.006 0.000 0.209 78 A C 1.433 178.994 177.584 -0.040 0.000 1.168 78 A CA 0.752 52.758 52.037 -0.052 0.000 0.804 78 A CB -0.344 18.585 19.000 -0.117 0.000 0.834 78 A HN 0.306 nan 8.150 nan 0.000 0.482 79 G N -1.325 107.457 108.800 -0.030 0.000 2.198 79 G HA2 -0.219 3.744 3.960 0.006 0.000 0.257 79 G HA3 -0.219 3.744 3.960 0.006 0.000 0.257 79 G C 0.096 174.968 174.900 -0.047 0.000 1.042 79 G CA 0.712 45.798 45.100 -0.025 0.000 0.791 79 G HN 0.281 nan 8.290 nan 0.000 0.502 80 M N -1.284 118.277 119.600 -0.065 0.000 2.792 80 M HA 0.623 5.106 4.480 0.006 0.000 0.294 80 M C 0.342 176.575 176.300 -0.111 0.000 1.215 80 M CA -0.461 54.780 55.300 -0.099 0.000 0.883 80 M CB 1.463 34.007 32.600 -0.094 0.000 1.620 80 M HN -0.002 nan 8.290 nan 0.000 0.511 81 K N 1.393 121.690 120.400 -0.170 0.000 2.340 81 K HA 0.739 5.062 4.320 0.006 0.000 0.244 81 K C -0.774 175.789 176.600 -0.062 0.000 0.973 81 K CA -0.524 55.669 56.287 -0.158 0.000 0.828 81 K CB 2.317 34.604 32.500 -0.355 0.000 1.226 81 K HN 0.800 nan 8.250 nan 0.000 0.437 82 M N -0.481 119.106 119.600 -0.021 0.000 2.619 82 M HA 0.609 5.092 4.480 0.006 0.000 0.297 82 M C -1.075 175.176 176.300 -0.081 0.000 1.229 82 M CA -0.834 54.475 55.300 0.014 0.000 0.860 82 M CB 1.913 34.599 32.600 0.143 0.000 1.741 82 M HN 0.387 nan 8.290 nan 0.000 0.462 83 I N 3.369 123.851 120.570 -0.147 0.000 2.495 83 I HA 0.403 4.576 4.170 0.006 0.000 0.277 83 I C -2.383 173.555 176.117 -0.300 0.000 1.045 83 I CA -1.793 59.361 61.300 -0.243 0.000 1.135 83 I CB 1.935 39.737 38.000 -0.331 0.000 1.241 83 I HN 0.480 nan 8.210 nan 0.000 0.469 84 P HA 0.291 nan 4.420 nan 0.000 0.279 84 P C -0.652 176.392 177.300 -0.426 0.000 1.239 84 P CA -0.073 62.801 63.100 -0.377 0.000 0.789 84 P CB 1.533 33.207 31.700 -0.043 0.000 0.933 85 I N 3.935 124.202 120.570 -0.504 0.000 2.355 85 I HA 0.313 4.486 4.170 0.006 0.000 0.288 85 I C 0.774 176.628 176.117 -0.438 0.000 0.999 85 I CA -0.879 60.168 61.300 -0.421 0.000 1.163 85 I CB 1.209 38.979 38.000 -0.383 0.000 1.316 85 I HN 0.142 nan 8.210 nan 0.000 0.454 86 I N 5.717 126.043 120.570 -0.406 0.000 2.278 86 I HA 0.047 4.221 4.170 0.006 0.000 0.300 86 I C 0.327 176.293 176.117 -0.251 0.000 1.174 86 I CA 0.213 61.287 61.300 -0.376 0.000 1.347 86 I CB -0.087 37.670 38.000 -0.405 0.000 1.473 86 I HN 0.538 nan 8.210 nan 0.000 0.595 87 S N 3.435 118.957 115.700 -0.297 0.000 2.700 87 S HA 0.047 4.520 4.470 0.006 0.000 0.321 87 S C 1.236 175.805 174.600 -0.052 0.000 1.161 87 S CA -0.484 57.573 58.200 -0.238 0.000 1.078 87 S CB -0.199 62.522 63.200 -0.799 0.000 1.302 87 S HN 0.701 nan 8.310 nan 0.000 0.540 88 T N 0.239 114.814 114.554 0.035 0.000 3.330 88 T HA 0.110 4.463 4.350 0.006 0.000 0.249 88 T C 0.355 175.290 174.700 0.392 0.000 0.980 88 T CA -0.498 61.663 62.100 0.103 0.000 0.920 88 T CB -0.601 67.948 68.868 -0.531 0.000 1.065 88 T HN 0.759 nan 8.240 nan 0.000 0.588 89 H N -1.184 118.093 119.070 0.345 0.000 2.855 89 H HA 0.518 5.077 4.556 0.006 0.000 0.363 89 H C -0.851 174.708 175.328 0.385 0.000 1.185 89 H CA -1.112 55.144 56.048 0.347 0.000 1.174 89 H CB 1.308 31.236 29.762 0.277 0.000 1.857 89 H HN 0.232 nan 8.280 nan 0.000 0.565 90 Q N 0.713 120.693 119.800 0.301 0.000 2.327 90 Q HA 0.297 4.641 4.340 0.006 0.000 0.254 90 Q C -0.980 175.007 176.000 -0.023 0.000 0.952 90 Q CA -0.537 55.323 55.803 0.095 0.000 0.884 90 Q CB 0.850 29.646 28.738 0.098 0.000 1.224 90 Q HN 0.577 nan 8.270 nan 0.000 0.422 91 c N 3.954 122.287 118.600 -0.445 0.000 2.273 91 c HA 0.874 5.448 4.570 0.006 0.000 0.328 91 c C 0.046 173.924 174.090 -0.354 0.000 1.275 91 c CA 1.021 56.941 56.329 -0.682 0.000 1.704 91 c CB -0.754 40.716 42.510 -1.734 0.000 2.326 91 c HN 0.996 nan 8.230 nan 0.000 0.517 92 G N 3.827 112.522 108.800 -0.174 0.000 3.055 92 G HA2 0.468 4.431 3.960 0.006 0.000 0.685 92 G HA3 0.468 4.431 3.960 0.006 0.000 0.685 92 G C 0.422 175.289 174.900 -0.055 0.000 1.212 92 G CA 0.219 45.249 45.100 -0.117 0.000 0.822 92 G HN 2.352 nan 8.290 nan 0.000 0.610 93 G N 0.749 109.528 108.800 -0.035 0.000 2.238 93 G HA2 -0.213 3.751 3.960 0.006 0.000 0.217 93 G HA3 -0.213 3.751 3.960 0.006 0.000 0.217 93 G C 0.323 175.224 174.900 0.002 0.000 0.996 93 G CA 0.669 45.758 45.100 -0.018 0.000 0.632 93 G HN 1.191 nan 8.290 nan 0.000 0.503 94 N N -0.723 117.987 118.700 0.017 0.000 2.476 94 N HA 0.525 5.269 4.740 0.006 0.000 0.276 94 N C 0.041 175.575 175.510 0.040 0.000 1.204 94 N CA -0.220 52.854 53.050 0.041 0.000 0.974 94 N CB 2.467 40.993 38.487 0.066 0.000 1.204 94 N HN 0.215 nan 8.380 nan 0.000 0.543 95 V N 1.495 121.442 119.914 0.054 0.000 2.493 95 V HA 0.232 4.355 4.120 0.006 0.000 0.292 95 V C 1.103 177.216 176.094 0.031 0.000 1.016 95 V CA 1.666 63.985 62.300 0.032 0.000 1.097 95 V CB -0.512 31.323 31.823 0.020 0.000 0.947 95 V HN 0.943 nan 8.190 nan 0.000 0.479 96 G N 4.649 113.459 108.800 0.016 0.000 2.199 96 G HA2 -0.209 3.755 3.960 0.006 0.000 0.254 96 G HA3 -0.209 3.755 3.960 0.006 0.000 0.254 96 G C -0.090 174.825 174.900 0.024 0.000 0.982 96 G CA 0.174 45.286 45.100 0.020 0.000 0.632 96 G HN 0.783 nan 8.290 nan 0.000 0.529 97 D N 0.910 121.322 120.400 0.020 0.000 2.383 97 D HA 0.473 5.116 4.640 0.006 0.000 0.252 97 D C 0.083 176.370 176.300 -0.021 0.000 1.166 97 D CA 0.371 54.373 54.000 0.004 0.000 0.879 97 D CB 1.286 42.081 40.800 -0.008 0.000 1.164 97 D HN 0.263 nan 8.370 nan 0.000 0.462 98 D N 2.024 122.407 120.400 -0.029 0.000 2.613 98 D HA 0.259 4.903 4.640 0.006 0.000 0.312 98 D C -1.183 175.072 176.300 -0.074 0.000 1.202 98 D CA -0.506 53.470 54.000 -0.040 0.000 0.825 98 D CB -0.362 40.429 40.800 -0.015 0.000 1.113 98 D HN 0.422 nan 8.370 nan 0.000 0.502 99 c N -0.054 118.474 118.600 -0.119 0.000 3.249 99 c HA 0.658 5.231 4.570 0.006 0.000 0.350 99 c C -1.203 172.760 174.090 -0.212 0.000 1.431 99 c CA -1.172 55.042 56.329 -0.191 0.000 1.209 99 c CB 1.264 43.595 42.510 -0.298 0.000 1.546 99 c HN 0.452 nan 8.230 nan 0.000 0.450 100 N N -0.170 118.376 118.700 -0.258 0.000 2.839 100 N HA 0.473 5.216 4.740 0.006 0.000 0.230 100 N C -1.754 173.594 175.510 -0.269 0.000 1.388 100 N CA -0.074 52.842 53.050 -0.224 0.000 0.747 100 N CB 1.408 39.807 38.487 -0.146 0.000 1.411 100 N HN 0.686 nan 8.380 nan 0.000 0.556 101 V N 3.913 123.599 119.914 -0.381 0.000 2.383 101 V HA 0.404 4.527 4.120 0.006 0.000 0.264 101 V C -2.074 173.871 176.094 -0.249 0.000 1.001 101 V CA -1.106 60.976 62.300 -0.363 0.000 0.828 101 V CB 0.903 32.356 31.823 -0.617 0.000 1.069 101 V HN 0.484 nan 8.190 nan 0.000 0.451 102 P HA 0.333 nan 4.420 nan 0.000 0.274 102 P C 0.195 177.455 177.300 -0.066 0.000 1.256 102 P CA -0.269 62.798 63.100 -0.055 0.000 0.795 102 P CB 1.434 33.120 31.700 -0.023 0.000 1.038 103 I N -2.655 117.891 120.570 -0.041 0.000 2.882 103 I HA 0.326 4.499 4.170 0.006 0.000 0.286 103 I C -2.342 173.478 176.117 -0.496 0.000 1.139 103 I CA -2.720 58.416 61.300 -0.273 0.000 1.379 103 I CB -0.840 37.005 38.000 -0.259 0.000 1.410 103 I HN 0.088 nan 8.210 nan 0.000 0.594 104 P HA -0.084 nan 4.420 nan 0.000 0.259 104 P C 0.623 177.410 177.300 -0.856 0.000 1.163 104 P CA 0.475 63.014 63.100 -0.936 0.000 0.760 104 P CB 0.516 31.294 31.700 -1.536 0.000 0.762 105 S N 3.636 119.115 115.700 -0.369 0.000 2.447 105 S HA -0.133 4.341 4.470 0.006 0.000 0.233 105 S C 1.568 176.138 174.600 -0.050 0.000 1.006 105 S CA 0.314 58.486 58.200 -0.047 0.000 0.957 105 S CB -0.943 62.297 63.200 0.066 0.000 0.773 105 S HN 0.693 nan 8.310 nan 0.000 0.507 106 W N 0.842 122.091 121.300 -0.086 0.000 2.519 106 W HA 0.177 4.841 4.660 0.006 0.000 0.266 106 W C 1.680 178.125 176.519 -0.123 0.000 1.253 106 W CA 0.321 57.622 57.345 -0.074 0.000 1.274 106 W CB -0.957 28.448 29.460 -0.092 0.000 1.114 106 W HN 0.245 nan 8.180 nan 0.000 0.596 107 V N 1.670 121.065 119.914 -0.865 0.000 2.490 107 V HA -0.269 3.854 4.120 0.006 0.000 0.250 107 V C 1.888 177.743 176.094 -0.398 0.000 1.061 107 V CA 2.050 63.888 62.300 -0.770 0.000 1.064 107 V CB -0.661 30.384 31.823 -1.296 0.000 0.670 107 V HN 0.271 nan 8.190 nan 0.000 0.461 108 W N -0.235 121.000 121.300 -0.109 0.000 2.525 108 W HA -0.021 4.642 4.660 0.006 0.000 0.259 108 W C 1.938 178.480 176.519 0.038 0.000 1.253 108 W CA 0.487 57.824 57.345 -0.013 0.000 1.262 108 W CB -0.365 29.082 29.460 -0.021 0.000 1.122 108 W HN 0.264 nan 8.180 nan 0.000 0.607 109 N N 0.168 119.006 118.700 0.231 0.000 2.322 109 N HA -0.029 4.714 4.740 0.006 0.000 0.194 109 N C 1.115 176.710 175.510 0.142 0.000 1.126 109 N CA 0.552 53.712 53.050 0.182 0.000 0.845 109 N CB -0.064 38.525 38.487 0.169 0.000 0.976 109 N HN 0.436 nan 8.380 nan 0.000 0.475 110 Q N -0.082 119.798 119.800 0.132 0.000 2.403 110 Q HA 0.112 4.455 4.340 0.006 0.000 0.203 110 Q C -0.275 175.761 176.000 0.061 0.000 0.932 110 Q CA 0.674 56.538 55.803 0.102 0.000 0.945 110 Q CB 0.503 29.311 28.738 0.116 0.000 1.045 110 Q HN 0.055 nan 8.270 nan 0.000 0.511 111 K N -0.917 119.522 120.400 0.064 0.000 2.498 111 K HA 0.297 4.621 4.320 0.006 0.000 0.254 111 K C -0.142 176.486 176.600 0.046 0.000 0.933 111 K CA -0.316 55.984 56.287 0.022 0.000 0.806 111 K CB 2.069 34.546 32.500 -0.038 0.000 1.301 111 K HN -0.246 nan 8.250 nan 0.000 0.432 112 S N 0.335 116.051 115.700 0.026 0.000 2.503 112 S HA -0.044 4.429 4.470 0.006 0.000 0.215 112 S C 0.464 175.086 174.600 0.035 0.000 1.003 112 S CA 0.307 58.533 58.200 0.043 0.000 0.910 112 S CB 0.050 63.274 63.200 0.040 0.000 0.790 112 S HN 0.722 nan 8.310 nan 0.000 0.514 113 D N 2.052 122.445 120.400 -0.011 0.000 2.403 113 D HA 0.159 4.803 4.640 0.006 0.000 0.278 113 D C -0.202 176.049 176.300 -0.082 0.000 1.230 113 D CA -0.387 53.595 54.000 -0.030 0.000 1.062 113 D CB 0.036 40.798 40.800 -0.064 0.000 1.119 113 D HN 0.088 nan 8.370 nan 0.000 0.557 114 D N -2.213 118.087 120.400 -0.167 0.000 2.772 114 D HA 0.076 4.719 4.640 0.006 0.000 0.272 114 D C 0.626 176.577 176.300 -0.581 0.000 1.314 114 D CA -0.383 53.346 54.000 -0.452 0.000 0.835 114 D CB -0.331 40.294 40.800 -0.292 0.000 1.080 114 D HN 0.236 nan 8.370 nan 0.000 0.482 115 S N -0.630 114.735 115.700 -0.558 0.000 2.470 115 S HA -0.050 4.424 4.470 0.006 0.000 0.225 115 S C 1.563 175.879 174.600 -0.474 0.000 1.006 115 S CA 0.011 57.745 58.200 -0.776 0.000 0.934 115 S CB -0.136 62.114 63.200 -1.583 0.000 0.778 115 S HN 0.160 nan 8.310 nan 0.000 0.517 116 L N 0.792 121.819 121.223 -0.326 0.000 2.341 116 L HA 0.326 4.669 4.340 0.006 0.000 0.214 116 L C 0.757 177.713 176.870 0.143 0.000 1.115 116 L CA 0.467 55.287 54.840 -0.033 0.000 0.820 116 L CB -0.905 41.298 42.059 0.240 0.000 0.944 116 L HN 0.639 nan 8.230 nan 0.000 0.452 117 Y N -4.174 116.162 120.300 0.060 0.000 2.805 117 Y HA 0.700 5.253 4.550 0.006 0.000 0.321 117 Y C -0.486 175.316 175.900 -0.165 0.000 1.203 117 Y CA -2.420 55.696 58.100 0.026 0.000 1.165 117 Y CB 0.194 38.680 38.460 0.044 0.000 1.371 117 Y HN -0.230 nan 8.280 nan 0.000 0.564 118 F N 0.152 120.364 119.950 0.436 0.000 2.523 118 F HA 0.688 5.218 4.527 0.006 0.000 0.329 118 F C -0.210 175.803 175.800 0.355 0.000 1.061 118 F CA -1.060 57.136 58.000 0.326 0.000 0.967 118 F CB 2.118 41.275 39.000 0.263 0.000 1.218 118 F HN 0.365 nan 8.300 nan 0.000 0.480 119 K N 0.962 121.662 120.400 0.500 0.000 2.565 119 K HA 0.444 4.768 4.320 0.006 0.000 0.249 119 K C -0.653 176.186 176.600 0.399 0.000 0.958 119 K CA -0.479 56.041 56.287 0.388 0.000 0.806 119 K CB 1.572 34.291 32.500 0.364 0.000 1.194 119 K HN 0.802 nan 8.250 nan 0.000 0.434 120 S N 2.022 117.876 115.700 0.256 0.000 2.661 120 S HA 0.133 4.607 4.470 0.006 0.000 0.265 120 S C 0.926 175.454 174.600 -0.120 0.000 1.225 120 S CA -0.263 58.043 58.200 0.177 0.000 0.986 120 S CB 0.973 64.223 63.200 0.084 0.000 1.008 120 S HN 0.714 nan 8.310 nan 0.000 0.565 121 E N 0.358 120.337 120.200 -0.369 0.000 2.233 121 E HA -0.145 4.208 4.350 0.006 0.000 0.199 121 E C 1.221 177.552 176.600 -0.447 0.000 1.004 121 E CA 1.677 57.581 56.400 -0.827 0.000 0.819 121 E CB -0.491 28.982 29.700 -0.378 0.000 0.738 121 E HN 0.892 nan 8.360 nan 0.000 0.478 122 T N -3.684 110.747 114.554 -0.204 0.000 3.174 122 T HA 0.450 4.803 4.350 0.006 0.000 0.269 122 T C 1.186 175.855 174.700 -0.051 0.000 1.017 122 T CA 0.079 62.114 62.100 -0.109 0.000 0.899 122 T CB 0.924 69.754 68.868 -0.064 0.000 1.077 122 T HN 0.253 nan 8.240 nan 0.000 0.552 123 G N 1.253 110.035 108.800 -0.030 0.000 2.176 123 G HA2 -0.265 3.699 3.960 0.006 0.000 0.253 123 G HA3 -0.265 3.699 3.960 0.006 0.000 0.253 123 G C 0.214 175.143 174.900 0.049 0.000 0.979 123 G CA -0.016 45.103 45.100 0.032 0.000 0.641 123 G HN 0.684 nan 8.290 nan 0.000 0.530 124 T N 1.695 116.272 114.554 0.039 0.000 2.829 124 T HA 0.418 4.771 4.350 0.006 0.000 0.293 124 T C 0.741 175.485 174.700 0.074 0.000 0.970 124 T CA 0.158 62.280 62.100 0.037 0.000 1.168 124 T CB 1.881 70.766 68.868 0.027 0.000 0.911 124 T HN 0.428 nan 8.240 nan 0.000 0.535 125 V N 5.144 125.076 119.914 0.029 0.000 2.607 125 V HA 0.353 4.476 4.120 0.006 0.000 0.289 125 V C 0.515 176.616 176.094 0.012 0.000 1.053 125 V CA -0.756 61.557 62.300 0.022 0.000 0.996 125 V CB 1.335 33.050 31.823 -0.180 0.000 0.995 125 V HN 0.821 nan 8.190 nan 0.000 0.476 126 N N 3.303 122.077 118.700 0.123 0.000 2.295 126 N HA 0.419 5.162 4.740 0.006 0.000 0.293 126 N C -0.662 174.968 175.510 0.200 0.000 1.040 126 N CA -0.592 52.531 53.050 0.123 0.000 0.840 126 N CB 2.179 40.744 38.487 0.130 0.000 1.468 126 N HN 0.646 nan 8.380 nan 0.000 0.478 127 K N 2.301 122.740 120.400 0.065 0.000 2.826 127 K HA 0.198 4.522 4.320 0.006 0.000 0.206 127 K C 0.215 177.008 176.600 0.320 0.000 1.116 127 K CA -0.096 56.236 56.287 0.075 0.000 1.045 127 K CB 0.924 33.076 32.500 -0.580 0.000 0.758 127 K HN 0.553 nan 8.250 nan 0.000 0.465 128 E N 0.595 120.964 120.200 0.283 0.000 2.274 128 E HA -0.066 4.288 4.350 0.006 0.000 0.194 128 E C 0.541 177.373 176.600 0.387 0.000 0.996 128 E CA 0.792 57.350 56.400 0.264 0.000 0.840 128 E CB 0.402 30.195 29.700 0.156 0.000 0.772 128 E HN 0.048 nan 8.360 nan 0.000 0.491 129 T N -0.613 114.245 114.554 0.507 0.000 2.830 129 T HA 0.288 4.641 4.350 0.006 0.000 0.322 129 T C -1.723 173.332 174.700 0.591 0.000 1.501 129 T CA -0.891 61.520 62.100 0.518 0.000 1.036 129 T CB 0.935 70.063 68.868 0.434 0.000 1.379 129 T HN -0.179 nan 8.240 nan 0.000 0.493 130 L N 3.981 125.444 121.223 0.401 0.000 2.453 130 L HA 0.352 4.696 4.340 0.006 0.000 0.272 130 L C 1.026 177.956 176.870 0.099 0.000 1.182 130 L CA 0.074 55.044 54.840 0.216 0.000 0.858 130 L CB 0.141 42.260 42.059 0.101 0.000 1.120 130 L HN 0.626 nan 8.230 nan 0.000 0.474 131 N N 6.182 124.781 118.700 -0.169 0.000 2.452 131 N HA 0.029 4.773 4.740 0.006 0.000 0.266 131 N C -1.686 173.653 175.510 -0.285 0.000 1.209 131 N CA -1.117 51.614 53.050 -0.532 0.000 0.929 131 N CB 1.157 39.239 38.487 -0.675 0.000 1.063 131 N HN 0.364 nan 8.380 nan 0.000 0.472 132 P HA -0.143 nan 4.420 nan 0.000 0.229 132 P C 1.428 178.604 177.300 -0.207 0.000 1.150 132 P CA 0.300 63.119 63.100 -0.470 0.000 0.765 132 P CB 0.473 31.734 31.700 -0.732 0.000 0.783 133 L N 0.270 121.430 121.223 -0.105 0.000 2.141 133 L HA 0.042 4.385 4.340 0.006 0.000 0.209 133 L C 1.811 178.769 176.870 0.146 0.000 1.094 133 L CA 1.025 55.908 54.840 0.072 0.000 0.763 133 L CB -1.637 40.548 42.059 0.210 0.000 0.908 133 L HN -0.116 nan 8.230 nan 0.000 0.437 134 A N -1.096 121.729 122.820 0.010 0.000 3.077 134 A HA 0.213 4.537 4.320 0.006 0.000 0.255 134 A C 1.682 179.237 177.584 -0.048 0.000 1.728 134 A CA 0.549 52.562 52.037 -0.041 0.000 1.383 134 A CB -0.843 18.067 19.000 -0.150 0.000 1.097 134 A HN 0.464 nan 8.150 nan 0.000 0.634 135 S N 0.635 116.337 115.700 0.004 0.000 2.442 135 S HA -0.188 4.286 4.470 0.006 0.000 0.236 135 S C 1.403 175.986 174.600 -0.028 0.000 1.007 135 S CA 1.138 59.328 58.200 -0.017 0.000 0.965 135 S CB -0.253 62.961 63.200 0.023 0.000 0.773 135 S HN 0.773 nan 8.310 nan 0.000 0.504 136 D N 1.815 122.213 120.400 -0.004 0.000 2.123 136 D HA -0.060 4.584 4.640 0.006 0.000 0.200 136 D C 1.964 178.251 176.300 -0.021 0.000 0.976 136 D CA 0.857 54.856 54.000 -0.002 0.000 0.831 136 D CB -0.718 40.095 40.800 0.021 0.000 0.974 136 D HN 0.421 nan 8.370 nan 0.000 0.469 137 V N 1.180 121.071 119.914 -0.038 0.000 2.379 137 V HA -0.150 3.974 4.120 0.006 0.000 0.245 137 V C 2.790 178.845 176.094 -0.066 0.000 1.044 137 V CA 0.949 63.233 62.300 -0.027 0.000 1.036 137 V CB -0.407 31.394 31.823 -0.037 0.000 0.664 137 V HN 0.143 nan 8.190 nan 0.000 0.453 138 I N 0.009 120.475 120.570 -0.173 0.000 2.226 138 I HA -0.284 3.890 4.170 0.006 0.000 0.245 138 I C 2.736 178.659 176.117 -0.324 0.000 1.100 138 I CA 1.903 62.950 61.300 -0.423 0.000 1.374 138 I CB -0.399 37.296 38.000 -0.509 0.000 1.057 138 I HN 0.245 nan 8.210 nan 0.000 0.413 139 R N 1.471 121.869 120.500 -0.170 0.000 2.081 139 R HA -0.235 4.109 4.340 0.006 0.000 0.235 139 R C 2.322 178.588 176.300 -0.057 0.000 1.131 139 R CA 1.803 57.842 56.100 -0.103 0.000 0.960 139 R CB -0.157 30.112 30.300 -0.052 0.000 0.856 139 R HN 0.238 nan 8.270 nan 0.000 0.436 140 K N -0.041 120.348 120.400 -0.019 0.000 1.984 140 K HA -0.141 4.182 4.320 0.006 0.000 0.209 140 K C 1.779 178.424 176.600 0.075 0.000 1.046 140 K CA 1.585 57.893 56.287 0.036 0.000 0.934 140 K CB 0.029 32.566 32.500 0.062 0.000 0.717 140 K HN 0.118 nan 8.250 nan 0.000 0.438 141 E N 0.144 120.413 120.200 0.115 0.000 2.028 141 E HA -0.177 4.177 4.350 0.006 0.000 0.191 141 E C 2.177 178.800 176.600 0.038 0.000 0.988 141 E CA 1.265 57.788 56.400 0.204 0.000 0.799 141 E CB -0.565 29.351 29.700 0.359 0.000 0.755 141 E HN 0.394 nan 8.360 nan 0.000 0.447 142 Y N 1.062 121.119 120.300 -0.404 0.000 2.224 142 Y HA -0.062 4.491 4.550 0.006 0.000 0.289 142 Y C 2.551 177.974 175.900 -0.794 0.000 1.146 142 Y CA 0.903 58.530 58.100 -0.788 0.000 1.182 142 Y CB -1.223 36.774 38.460 -0.773 0.000 0.983 142 Y HN 0.103 nan 8.280 nan 0.000 0.524 143 G N -0.170 108.492 108.800 -0.229 0.000 2.459 143 G HA2 -0.258 3.705 3.960 0.006 0.000 0.217 143 G HA3 -0.258 3.705 3.960 0.006 0.000 0.217 143 G C 1.541 176.406 174.900 -0.058 0.000 1.183 143 G CA 1.124 46.140 45.100 -0.140 0.000 0.776 143 G HN 0.435 nan 8.290 nan 0.000 0.552 144 E N -0.238 119.985 120.200 0.039 0.000 2.077 144 E HA -0.079 4.274 4.350 0.006 0.000 0.193 144 E C 2.396 179.116 176.600 0.201 0.000 0.989 144 E CA 0.698 57.204 56.400 0.176 0.000 0.800 144 E CB -0.181 29.699 29.700 0.300 0.000 0.746 144 E HN 0.328 nan 8.360 nan 0.000 0.452 145 L N 0.472 121.772 121.223 0.130 0.000 1.994 145 L HA -0.199 4.145 4.340 0.006 0.000 0.208 145 L C 2.060 179.020 176.870 0.151 0.000 1.071 145 L CA 1.737 56.640 54.840 0.106 0.000 0.745 145 L CB -0.591 41.394 42.059 -0.124 0.000 0.892 145 L HN 0.085 nan 8.230 nan 0.000 0.431 146 Y N 0.367 120.657 120.300 -0.018 0.000 2.128 146 Y HA -0.235 4.319 4.550 0.006 0.000 0.284 146 Y C 2.953 178.824 175.900 -0.048 0.000 1.154 146 Y CA 1.652 59.744 58.100 -0.013 0.000 1.149 146 Y CB -2.015 36.293 38.460 -0.253 0.000 0.976 146 Y HN 0.457 nan 8.280 nan 0.000 0.505 147 T N -1.891 112.698 114.554 0.058 0.000 2.746 147 T HA -0.151 4.203 4.350 0.006 0.000 0.267 147 T C 2.151 176.841 174.700 -0.015 0.000 1.039 147 T CA 1.371 63.466 62.100 -0.008 0.000 1.142 147 T CB -0.818 68.046 68.868 -0.006 0.000 0.866 147 T HN 0.252 nan 8.240 nan 0.000 0.444 148 A N 0.665 123.446 122.820 -0.063 0.000 1.930 148 A HA 0.146 4.470 4.320 0.006 0.000 0.217 148 A C 2.054 179.355 177.584 -0.470 0.000 1.175 148 A CA 1.275 53.169 52.037 -0.237 0.000 0.627 148 A CB -1.109 17.519 19.000 -0.619 0.000 0.815 148 A HN 0.523 nan 8.150 nan 0.000 0.443 149 F N 0.970 120.636 119.950 -0.474 0.000 2.134 149 F HA -0.041 4.490 4.527 0.006 0.000 0.299 149 F C 2.493 178.157 175.800 -0.227 0.000 1.097 149 F CA 1.118 58.751 58.000 -0.611 0.000 1.264 149 F CB -0.335 38.613 39.000 -0.087 0.000 1.001 149 F HN 0.245 nan 8.300 nan 0.000 0.479 150 A N 0.310 123.266 122.820 0.226 0.000 1.902 150 A HA -0.064 4.260 4.320 0.006 0.000 0.217 150 A C 2.402 179.986 177.584 0.000 0.000 1.181 150 A CA 1.756 54.017 52.037 0.374 0.000 0.623 150 A CB -1.526 17.724 19.000 0.418 0.000 0.818 150 A HN 0.486 nan 8.150 nan 0.000 0.443 151 A N -0.154 122.592 122.820 -0.123 0.000 1.873 151 A HA 0.185 4.508 4.320 0.006 0.000 0.215 151 A C 2.493 179.949 177.584 -0.213 0.000 1.186 151 A CA 2.045 53.989 52.037 -0.155 0.000 0.616 151 A CB -1.019 17.909 19.000 -0.119 0.000 0.823 151 A HN 1.077 nan 8.150 nan 0.000 0.442 152 A N -1.501 121.090 122.820 -0.382 0.000 2.015 152 A HA 0.016 4.339 4.320 0.006 0.000 0.219 152 A C 1.843 179.243 177.584 -0.307 0.000 1.163 152 A CA 1.651 53.456 52.037 -0.386 0.000 0.646 152 A CB -0.297 18.283 19.000 -0.699 0.000 0.806 152 A HN 0.405 nan 8.150 nan 0.000 0.448 153 M N -0.853 118.525 119.600 -0.370 0.000 2.383 153 M HA 0.155 4.638 4.480 0.006 0.000 0.247 153 M C 1.476 177.857 176.300 0.135 0.000 1.117 153 M CA 0.325 55.534 55.300 -0.152 0.000 0.995 153 M CB -0.538 31.748 32.600 -0.523 0.000 1.480 153 M HN 0.517 nan 8.290 nan 0.000 0.485 154 K N 1.616 122.009 120.400 -0.012 0.000 2.113 154 K HA -0.147 4.177 4.320 0.006 0.000 0.208 154 K C -1.016 175.519 176.600 -0.108 0.000 1.047 154 K CA 1.481 57.695 56.287 -0.121 0.000 0.928 154 K CB -0.596 31.783 32.500 -0.200 0.000 0.716 154 K HN 0.136 nan 8.250 nan 0.000 0.446 155 P HA -0.113 nan 4.420 nan 0.000 0.228 155 P C -0.255 176.743 177.300 -0.504 0.000 1.151 155 P CA 1.074 63.934 63.100 -0.400 0.000 0.770 155 P CB 0.089 31.436 31.700 -0.589 0.000 0.786 156 Y N -0.834 119.473 120.300 0.012 0.000 2.720 156 Y HA 0.184 4.737 4.550 0.006 0.000 0.268 156 Y C 1.777 177.741 175.900 0.106 0.000 1.142 156 Y CA -0.603 57.514 58.100 0.028 0.000 1.193 156 Y CB -0.412 38.037 38.460 -0.017 0.000 1.176 156 Y HN -0.023 nan 8.280 nan 0.000 0.542 157 K N -0.035 120.531 120.400 0.276 0.000 2.209 157 K HA -0.178 4.145 4.320 0.006 0.000 0.204 157 K C 1.104 177.835 176.600 0.219 0.000 1.048 157 K CA 1.952 58.474 56.287 0.391 0.000 0.940 157 K CB -0.190 32.464 32.500 0.256 0.000 0.729 157 K HN 0.289 nan 8.250 nan 0.000 0.451 158 D N 1.759 122.239 120.400 0.134 0.000 2.348 158 D HA -0.115 4.528 4.640 0.006 0.000 0.216 158 D C 1.736 178.085 176.300 0.082 0.000 0.970 158 D CA 1.232 55.287 54.000 0.092 0.000 0.889 158 D CB 0.131 40.965 40.800 0.057 0.000 0.912 158 D HN 0.338 nan 8.370 nan 0.000 0.524 159 V N -2.235 117.738 119.914 0.099 0.000 3.578 159 V HA 0.327 4.450 4.120 0.006 0.000 0.290 159 V C 0.970 177.078 176.094 0.023 0.000 1.376 159 V CA -0.521 61.813 62.300 0.057 0.000 1.083 159 V CB -0.418 31.453 31.823 0.079 0.000 0.911 159 V HN -0.052 nan 8.190 nan 0.000 0.433 160 I N 1.995 122.578 120.570 0.022 0.000 2.291 160 I HA 0.493 4.667 4.170 0.006 0.000 0.292 160 I C 1.421 177.515 176.117 -0.038 0.000 1.064 160 I CA 0.227 61.487 61.300 -0.067 0.000 1.269 160 I CB 1.449 39.313 38.000 -0.227 0.000 1.418 160 I HN 0.220 nan 8.210 nan 0.000 0.485 161 A N 6.503 129.301 122.820 -0.036 0.000 2.081 161 A HA 0.139 4.463 4.320 0.006 0.000 0.214 161 A C 0.818 178.394 177.584 -0.014 0.000 1.158 161 A CA 0.740 52.799 52.037 0.038 0.000 0.724 161 A CB 0.255 19.341 19.000 0.144 0.000 0.826 161 A HN 0.713 nan 8.150 nan 0.000 0.463 162 K N -1.118 119.210 120.400 -0.121 0.000 2.642 162 K HA 0.556 4.880 4.320 0.006 0.000 0.290 162 K C -2.257 174.178 176.600 -0.275 0.000 1.006 162 K CA -0.670 55.517 56.287 -0.166 0.000 0.869 162 K CB 0.931 33.336 32.500 -0.159 0.000 1.499 162 K HN 0.090 nan 8.250 nan 0.000 0.403 163 I N 2.573 122.957 120.570 -0.311 0.000 2.447 163 I HA 0.300 4.474 4.170 0.006 0.000 0.287 163 I C -0.561 175.348 176.117 -0.348 0.000 1.023 163 I CA -0.858 60.184 61.300 -0.430 0.000 1.083 163 I CB 1.917 39.508 38.000 -0.682 0.000 1.245 163 I HN 0.444 nan 8.210 nan 0.000 0.434 164 E N 5.507 125.506 120.200 -0.334 0.000 2.204 164 E HA 0.550 4.904 4.350 0.006 0.000 0.276 164 E C -1.009 175.434 176.600 -0.262 0.000 0.974 164 E CA -0.842 55.408 56.400 -0.249 0.000 0.815 164 E CB 2.549 32.119 29.700 -0.216 0.000 1.119 164 E HN 0.213 nan 8.360 nan 0.000 0.393 165 L N 0.917 122.032 121.223 -0.180 0.000 2.330 165 L HA 0.336 4.679 4.340 0.006 0.000 0.271 165 L C 0.367 177.209 176.870 -0.047 0.000 1.013 165 L CA -0.588 54.166 54.840 -0.143 0.000 0.816 165 L CB 1.580 43.569 42.059 -0.116 0.000 1.287 165 L HN 0.346 nan 8.230 nan 0.000 0.435 166 S N -0.032 115.671 115.700 0.004 0.000 2.422 166 S HA 0.572 5.045 4.470 0.006 0.000 0.308 166 S C 0.745 175.441 174.600 0.159 0.000 1.097 166 S CA -0.187 58.064 58.200 0.086 0.000 1.099 166 S CB 0.775 64.106 63.200 0.217 0.000 0.976 166 S HN 0.802 nan 8.310 nan 0.000 0.471 167 G N 2.664 111.552 108.800 0.147 0.000 3.233 167 G HA2 0.571 4.535 3.960 0.006 0.000 0.234 167 G HA3 0.571 4.535 3.960 0.006 0.000 0.234 167 G C 0.604 175.653 174.900 0.250 0.000 1.137 167 G CA 0.125 45.364 45.100 0.233 0.000 0.763 167 G HN 1.220 nan 8.290 nan 0.000 0.549 168 G N -0.583 108.317 108.800 0.166 0.000 2.367 168 G HA2 0.365 4.329 3.960 0.006 0.000 0.272 168 G HA3 0.365 4.329 3.960 0.006 0.000 0.272 168 G C -3.293 171.615 174.900 0.013 0.000 1.271 168 G CA -0.788 44.377 45.100 0.108 0.000 0.893 168 G HN -0.050 nan 8.290 nan 0.000 0.485 169 P HA 0.350 nan 4.420 nan 0.000 0.262 169 P C 0.648 177.835 177.300 -0.187 0.000 1.182 169 P CA 1.956 65.013 63.100 -0.072 0.000 0.761 169 P CB 1.013 32.621 31.700 -0.153 0.000 0.795 170 A N 3.715 126.394 122.820 -0.235 0.000 2.816 170 A HA -0.086 4.237 4.320 0.006 0.000 0.270 170 A C 1.496 178.727 177.584 -0.587 0.000 1.413 170 A CA 1.346 53.221 52.037 -0.270 0.000 0.866 170 A CB -2.435 16.549 19.000 -0.025 0.000 1.032 170 A HN 1.108 nan 8.150 nan 0.000 0.642 171 G N -2.091 105.998 108.800 -1.185 0.000 2.153 171 G HA2 -0.215 3.748 3.960 0.006 0.000 0.252 171 G HA3 -0.215 3.748 3.960 0.006 0.000 0.252 171 G C -0.245 174.573 174.900 -0.138 0.000 0.994 171 G CA 1.029 45.810 45.100 -0.531 0.000 0.698 171 G HN 1.320 nan 8.290 nan 0.000 0.521 172 E N -0.994 119.154 120.200 -0.087 0.000 2.207 172 E HA 0.570 4.924 4.350 0.006 0.000 0.270 172 E C -0.200 176.462 176.600 0.104 0.000 0.927 172 E CA -1.197 55.239 56.400 0.061 0.000 0.799 172 E CB 2.020 31.781 29.700 0.102 0.000 1.172 172 E HN 0.162 nan 8.360 nan 0.000 0.404 173 L N 4.599 125.944 121.223 0.204 0.000 2.454 173 L HA 0.203 4.547 4.340 0.006 0.000 0.284 173 L C -0.330 176.647 176.870 0.178 0.000 1.139 173 L CA 0.759 55.723 54.840 0.207 0.000 0.911 173 L CB -0.845 41.398 42.059 0.306 0.000 1.262 173 L HN 0.607 nan 8.230 nan 0.000 0.453 174 R N 1.958 122.433 120.500 -0.041 0.000 2.789 174 R HA 0.343 4.686 4.340 0.006 0.000 0.279 174 R C -1.579 174.501 176.300 -0.367 0.000 1.010 174 R CA -1.048 54.912 56.100 -0.234 0.000 0.855 174 R CB 0.305 30.505 30.300 -0.167 0.000 1.312 174 R HN 0.114 nan 8.270 nan 0.000 0.479 175 Y N 0.427 120.567 120.300 -0.267 0.000 2.403 175 Y HA 0.414 4.968 4.550 0.006 0.000 0.323 175 Y C -1.717 173.949 175.900 -0.390 0.000 1.226 175 Y CA -2.308 55.600 58.100 -0.321 0.000 1.235 175 Y CB 1.240 39.579 38.460 -0.201 0.000 1.248 175 Y HN 0.388 nan 8.280 nan 0.000 0.489 176 P HA 0.054 nan 4.420 nan 0.000 0.225 176 P C 0.067 177.232 177.300 -0.226 0.000 1.813 176 P CA 0.049 62.920 63.100 -0.381 0.000 1.013 176 P CB -0.039 31.392 31.700 -0.448 0.000 1.961 177 S N 0.249 115.867 115.700 -0.136 0.000 2.527 177 S HA -0.055 4.419 4.470 0.006 0.000 0.222 177 S C 0.570 175.252 174.600 0.136 0.000 0.985 177 S CA -0.035 58.175 58.200 0.018 0.000 0.921 177 S CB -0.959 62.279 63.200 0.063 0.000 0.772 177 S HN 0.373 nan 8.310 nan 0.000 0.529 178 Y N 1.598 121.948 120.300 0.084 0.000 2.426 178 Y HA 0.759 5.312 4.550 0.006 0.000 0.325 178 Y C -0.333 175.623 175.900 0.095 0.000 0.989 178 Y CA -1.086 57.102 58.100 0.146 0.000 1.284 178 Y CB 0.387 39.055 38.460 0.346 0.000 1.104 178 Y HN 0.141 nan 8.280 nan 0.000 0.481 179 T N -1.434 113.192 114.554 0.120 0.000 2.883 179 T HA 0.338 4.691 4.350 0.006 0.000 0.301 179 T C 0.478 175.212 174.700 0.057 0.000 1.158 179 T CA -0.536 61.596 62.100 0.053 0.000 1.007 179 T CB 1.662 70.525 68.868 -0.009 0.000 1.186 179 T HN 0.430 nan 8.240 nan 0.000 0.499 180 T N 1.663 116.239 114.554 0.036 0.000 2.708 180 T HA -0.113 4.241 4.350 0.006 0.000 0.266 180 T C 2.290 176.997 174.700 0.012 0.000 1.037 180 T CA 2.105 64.219 62.100 0.022 0.000 1.146 180 T CB -0.710 68.165 68.868 0.011 0.000 0.865 180 T HN 0.896 nan 8.240 nan 0.000 0.435 181 S N 1.383 117.085 115.700 0.003 0.000 2.442 181 S HA -0.126 4.348 4.470 0.006 0.000 0.236 181 S C 1.591 176.192 174.600 0.002 0.000 1.007 181 S CA 1.305 59.502 58.200 -0.004 0.000 0.965 181 S CB -0.345 62.846 63.200 -0.014 0.000 0.773 181 S HN 0.400 nan 8.310 nan 0.000 0.504 182 D N 1.067 121.474 120.400 0.012 0.000 2.339 182 D HA 0.248 4.891 4.640 0.006 0.000 0.217 182 D C 1.258 177.570 176.300 0.019 0.000 1.050 182 D CA 0.618 54.628 54.000 0.016 0.000 0.856 182 D CB -0.307 40.508 40.800 0.025 0.000 0.922 182 D HN 0.502 nan 8.370 nan 0.000 0.518 183 G N 0.581 109.394 108.800 0.021 0.000 2.221 183 G HA2 -0.275 3.689 3.960 0.006 0.000 0.265 183 G HA3 -0.275 3.689 3.960 0.006 0.000 0.265 183 G C 0.751 175.672 174.900 0.035 0.000 1.041 183 G CA 0.892 46.004 45.100 0.020 0.000 0.807 183 G HN 0.482 nan 8.290 nan 0.000 0.502 184 T N -2.516 112.076 114.554 0.063 0.000 3.252 184 T HA 0.589 4.943 4.350 0.006 0.000 0.286 184 T C 1.201 175.998 174.700 0.161 0.000 1.013 184 T CA 0.714 62.878 62.100 0.106 0.000 0.914 184 T CB 0.943 69.886 68.868 0.125 0.000 1.131 184 T HN 1.349 nan 8.240 nan 0.000 0.529 185 G N 0.951 109.810 108.800 0.099 0.000 2.594 185 G HA2 0.356 4.320 3.960 0.006 0.000 0.243 185 G HA3 0.356 4.320 3.960 0.006 0.000 0.243 185 G C -0.404 174.479 174.900 -0.029 0.000 1.229 185 G CA -0.740 44.413 45.100 0.089 0.000 0.843 185 G HN 0.527 nan 8.290 nan 0.000 0.578 186 Y N 2.338 122.427 120.300 -0.351 0.000 2.811 186 Y HA 0.202 4.755 4.550 0.006 0.000 0.334 186 Y C -1.086 174.544 175.900 -0.449 0.000 1.247 186 Y CA -0.922 56.694 58.100 -0.807 0.000 1.526 186 Y CB 0.995 38.785 38.460 -1.116 0.000 1.284 186 Y HN 0.339 nan 8.280 nan 0.000 0.586 187 P HA 0.191 nan 4.420 nan 0.000 0.262 187 P C -0.766 176.329 177.300 -0.342 0.000 1.651 187 P CA -0.147 62.181 63.100 -1.287 0.000 1.119 187 P CB 0.236 31.105 31.700 -1.386 0.000 1.552 188 S N 1.220 116.820 115.700 -0.166 0.000 2.589 188 S HA 0.201 4.674 4.470 0.006 0.000 0.265 188 S C 0.814 175.516 174.600 0.169 0.000 1.342 188 S CA -0.550 57.660 58.200 0.016 0.000 1.005 188 S CB 0.575 63.782 63.200 0.012 0.000 0.909 188 S HN 0.369 nan 8.310 nan 0.000 0.555 189 R N 0.280 120.843 120.500 0.104 0.000 2.738 189 R HA 0.482 4.825 4.340 0.006 0.000 0.268 189 R C 0.488 176.836 176.300 0.080 0.000 1.062 189 R CA -0.385 55.762 56.100 0.079 0.000 1.158 189 R CB -0.126 30.191 30.300 0.030 0.000 1.046 189 R HN 0.590 nan 8.270 nan 0.000 0.493 190 G N 0.842 109.652 108.800 0.016 0.000 2.502 190 G HA2 0.341 4.305 3.960 0.006 0.000 0.305 190 G HA3 0.341 4.305 3.960 0.006 0.000 0.305 190 G C -1.013 173.818 174.900 -0.115 0.000 1.190 190 G CA -0.989 44.117 45.100 0.010 0.000 0.933 190 G HN 0.508 nan 8.290 nan 0.000 0.503 191 K N -0.288 120.059 120.400 -0.089 0.000 2.207 191 K HA 0.381 4.704 4.320 0.006 0.000 0.255 191 K C -0.987 175.548 176.600 -0.109 0.000 0.941 191 K CA -0.495 55.732 56.287 -0.099 0.000 0.825 191 K CB 1.853 34.350 32.500 -0.005 0.000 1.119 191 K HN 0.320 nan 8.250 nan 0.000 0.430 192 F N 1.626 121.625 119.950 0.082 0.000 2.506 192 F HA 0.007 4.538 4.527 0.006 0.000 0.351 192 F C 1.339 177.296 175.800 0.263 0.000 1.136 192 F CA 0.232 58.283 58.000 0.085 0.000 1.298 192 F CB 0.604 39.583 39.000 -0.036 0.000 1.145 192 F HN 0.255 nan 8.300 nan 0.000 0.593 193 Q N 2.754 122.794 119.800 0.400 0.000 2.354 193 Q HA 0.396 4.739 4.340 0.006 0.000 0.372 193 Q C -0.245 175.992 176.000 0.396 0.000 0.923 193 Q CA -0.103 55.944 55.803 0.407 0.000 1.123 193 Q CB 1.096 30.036 28.738 0.337 0.000 1.298 193 Q HN 0.648 nan 8.270 nan 0.000 0.419 194 A N 0.214 123.187 122.820 0.255 0.000 2.959 194 A HA 0.384 4.708 4.320 0.006 0.000 0.280 194 A C -0.426 176.990 177.584 -0.281 0.000 0.953 194 A CA -0.297 51.779 52.037 0.066 0.000 1.047 194 A CB -0.022 19.072 19.000 0.157 0.000 1.147 194 A HN 0.275 nan 8.150 nan 0.000 0.489 195 Y N 0.441 120.857 120.300 0.193 0.000 2.584 195 Y HA 0.141 4.695 4.550 0.006 0.000 0.254 195 Y C 1.451 177.437 175.900 0.144 0.000 1.177 195 Y CA 0.161 58.346 58.100 0.142 0.000 1.216 195 Y CB 0.128 38.655 38.460 0.112 0.000 1.172 195 Y HN 0.421 nan 8.280 nan 0.000 0.529 196 T N -2.589 112.098 114.554 0.223 0.000 2.828 196 T HA 0.064 4.418 4.350 0.006 0.000 0.290 196 T C 1.202 175.994 174.700 0.153 0.000 1.019 196 T CA -0.552 61.650 62.100 0.170 0.000 1.031 196 T CB 1.303 70.215 68.868 0.074 0.000 1.001 196 T HN 0.066 nan 8.240 nan 0.000 0.531 197 E N 0.094 120.379 120.200 0.142 0.000 2.110 197 E HA -0.064 4.290 4.350 0.006 0.000 0.193 197 E C 1.510 178.203 176.600 0.155 0.000 0.988 197 E CA 0.859 57.338 56.400 0.133 0.000 0.804 197 E CB -0.446 29.328 29.700 0.123 0.000 0.745 197 E HN 0.766 nan 8.360 nan 0.000 0.458 198 F N 1.418 121.377 119.950 0.015 0.000 2.134 198 F HA -0.176 4.354 4.527 0.006 0.000 0.299 198 F C 2.248 178.094 175.800 0.076 0.000 1.097 198 F CA 1.455 59.469 58.000 0.024 0.000 1.264 198 F CB -0.357 38.629 39.000 -0.024 0.000 1.001 198 F HN -0.003 nan 8.300 nan 0.000 0.479 199 A N -0.019 122.918 122.820 0.195 0.000 1.902 199 A HA -0.193 4.130 4.320 0.006 0.000 0.217 199 A C 2.238 179.884 177.584 0.103 0.000 1.181 199 A CA 1.770 53.934 52.037 0.213 0.000 0.623 199 A CB -0.626 18.531 19.000 0.262 0.000 0.818 199 A HN 0.432 nan 8.150 nan 0.000 0.443 200 K N 0.382 120.809 120.400 0.046 0.000 2.057 200 K HA -0.127 4.196 4.320 0.006 0.000 0.207 200 K C 2.407 178.993 176.600 -0.023 0.000 1.049 200 K CA 1.677 57.970 56.287 0.010 0.000 0.931 200 K CB -0.212 32.308 32.500 0.033 0.000 0.714 200 K HN 0.667 nan 8.250 nan 0.000 0.440 201 S N 0.949 116.617 115.700 -0.054 0.000 2.406 201 S HA -0.038 4.435 4.470 0.006 0.000 0.228 201 S C 1.766 176.279 174.600 -0.144 0.000 1.020 201 S CA 0.592 58.736 58.200 -0.095 0.000 0.965 201 S CB -0.010 63.134 63.200 -0.093 0.000 0.798 201 S HN 0.069 nan 8.310 nan 0.000 0.488 202 K N 1.146 121.439 120.400 -0.179 0.000 2.057 202 K HA 0.057 4.380 4.320 0.006 0.000 0.207 202 K C 1.723 178.260 176.600 -0.105 0.000 1.049 202 K CA 0.984 57.217 56.287 -0.089 0.000 0.931 202 K CB -0.989 31.532 32.500 0.035 0.000 0.714 202 K HN 0.508 nan 8.250 nan 0.000 0.440 203 F N 2.489 122.075 119.950 -0.607 0.000 2.102 203 F HA -0.146 4.385 4.527 0.006 0.000 0.298 203 F C 2.552 178.132 175.800 -0.367 0.000 1.105 203 F CA 1.461 58.773 58.000 -1.148 0.000 1.239 203 F CB -0.430 37.773 39.000 -1.327 0.000 0.991 203 F HN -0.055 nan 8.300 nan 0.000 0.474 204 R N -0.060 120.216 120.500 -0.373 0.000 2.096 204 R HA -0.194 4.150 4.340 0.006 0.000 0.240 204 R C 2.099 178.261 176.300 -0.229 0.000 1.139 204 R CA 1.992 57.901 56.100 -0.319 0.000 0.952 204 R CB -0.557 29.654 30.300 -0.149 0.000 0.854 204 R HN 0.332 nan 8.270 nan 0.000 0.436 205 L N -0.609 120.530 121.223 -0.140 0.000 2.056 205 L HA -0.131 4.213 4.340 0.006 0.000 0.207 205 L C 2.041 178.885 176.870 -0.044 0.000 1.078 205 L CA 1.638 56.431 54.840 -0.079 0.000 0.749 205 L CB -1.131 40.905 42.059 -0.039 0.000 0.901 205 L HN 0.365 nan 8.230 nan 0.000 0.433 206 W N -0.344 120.837 121.300 -0.199 0.000 2.358 206 W HA -0.202 4.461 4.660 0.006 0.000 0.303 206 W C 2.367 178.778 176.519 -0.181 0.000 1.208 206 W CA 1.860 59.131 57.345 -0.123 0.000 1.274 206 W CB -0.201 29.231 29.460 -0.046 0.000 1.138 206 W HN -0.092 nan 8.180 nan 0.000 0.515 207 V N 0.671 120.519 119.914 -0.111 0.000 2.261 207 V HA -0.319 3.804 4.120 0.006 0.000 0.246 207 V C 2.267 178.195 176.094 -0.277 0.000 1.047 207 V CA 1.706 63.875 62.300 -0.218 0.000 1.015 207 V CB -1.221 30.476 31.823 -0.211 0.000 0.642 207 V HN 0.128 nan 8.190 nan 0.000 0.446 208 L N 0.751 121.840 121.223 -0.223 0.000 2.131 208 L HA -0.153 4.190 4.340 0.006 0.000 0.210 208 L C 2.273 179.020 176.870 -0.206 0.000 1.092 208 L CA 1.760 56.493 54.840 -0.180 0.000 0.759 208 L CB -1.554 40.419 42.059 -0.143 0.000 0.903 208 L HN 0.487 nan 8.230 nan 0.000 0.435 209 N N -0.008 118.535 118.700 -0.262 0.000 2.216 209 N HA -0.223 4.520 4.740 0.006 0.000 0.183 209 N C 1.963 177.249 175.510 -0.373 0.000 1.017 209 N CA 1.140 54.031 53.050 -0.265 0.000 0.861 209 N CB 0.187 38.531 38.487 -0.239 0.000 0.986 209 N HN 0.379 nan 8.380 nan 0.000 0.428 210 K N -0.754 119.278 120.400 -0.613 0.000 2.103 210 K HA -0.127 4.197 4.320 0.006 0.000 0.204 210 K C 0.890 177.057 176.600 -0.722 0.000 1.052 210 K CA 1.168 56.982 56.287 -0.789 0.000 0.945 210 K CB -0.012 31.740 32.500 -1.248 0.000 0.722 210 K HN 0.195 nan 8.250 nan 0.000 0.443 211 Y N -1.052 119.081 120.300 -0.279 0.000 2.442 211 Y HA 0.267 4.821 4.550 0.005 0.000 0.250 211 Y C 1.588 177.375 175.900 -0.187 0.000 1.113 211 Y CA 0.196 58.159 58.100 -0.228 0.000 1.273 211 Y CB 1.044 39.333 38.460 -0.286 0.000 1.138 211 Y HN 0.347 nan 8.280 nan 0.000 0.522 212 G N 0.289 109.045 108.800 -0.073 0.000 3.909 212 G HA2 -0.304 3.659 3.960 0.006 0.000 0.218 212 G HA3 -0.304 3.659 3.960 0.006 0.000 0.218 212 G C 0.413 175.270 174.900 -0.073 0.000 1.404 212 G CA 0.341 45.398 45.100 -0.072 0.000 0.905 212 G HN 0.631 nan 8.290 nan 0.000 0.589 213 S N -0.500 115.159 115.700 -0.069 0.000 2.627 213 S HA 0.701 5.174 4.470 0.006 0.000 0.283 213 S C 0.696 175.219 174.600 -0.128 0.000 1.127 213 S CA 0.260 58.407 58.200 -0.089 0.000 0.863 213 S CB 2.124 65.279 63.200 -0.075 0.000 1.121 213 S HN 1.390 nan 8.310 nan 0.000 0.479 214 L N 1.667 122.809 121.223 -0.134 0.000 2.189 214 L HA -0.041 4.302 4.340 0.006 0.000 0.214 214 L C 1.905 178.664 176.870 -0.184 0.000 1.097 214 L CA 2.064 56.801 54.840 -0.171 0.000 0.764 214 L CB -1.172 40.812 42.059 -0.125 0.000 0.900 214 L HN 0.887 nan 8.230 nan 0.000 0.436 215 N N -0.770 117.847 118.700 -0.139 0.000 2.142 215 N HA -0.173 4.570 4.740 0.006 0.000 0.186 215 N C 1.721 177.130 175.510 -0.168 0.000 1.023 215 N CA 1.264 54.237 53.050 -0.129 0.000 0.852 215 N CB 0.016 38.449 38.487 -0.090 0.000 0.998 215 N HN 0.319 nan 8.380 nan 0.000 0.424 216 E N -0.177 119.918 120.200 -0.175 0.000 2.208 216 E HA -0.054 4.299 4.350 0.006 0.000 0.193 216 E C 2.032 178.354 176.600 -0.463 0.000 0.988 216 E CA 0.325 56.598 56.400 -0.212 0.000 0.828 216 E CB -0.259 29.385 29.700 -0.092 0.000 0.763 216 E HN 0.216 nan 8.360 nan 0.000 0.478 217 V N 2.402 121.994 119.914 -0.537 0.000 2.237 217 V HA -0.257 3.866 4.120 0.006 0.000 0.245 217 V C 2.028 177.655 176.094 -0.779 0.000 1.046 217 V CA 1.747 63.472 62.300 -0.958 0.000 1.007 217 V CB -0.587 30.738 31.823 -0.831 0.000 0.638 217 V HN 0.213 nan 8.190 nan 0.000 0.445 218 N N 0.287 118.731 118.700 -0.425 0.000 2.137 218 N HA -0.238 4.506 4.740 0.006 0.000 0.190 218 N C 1.852 177.264 175.510 -0.164 0.000 1.017 218 N CA 1.877 54.800 53.050 -0.212 0.000 0.859 218 N CB -0.359 38.050 38.487 -0.130 0.000 1.002 218 N HN 0.568 nan 8.380 nan 0.000 0.428 219 K N 0.663 120.938 120.400 -0.209 0.000 2.097 219 K HA 0.036 4.359 4.320 0.006 0.000 0.205 219 K C 1.887 178.401 176.600 -0.142 0.000 1.050 219 K CA 1.178 57.379 56.287 -0.142 0.000 0.938 219 K CB -0.041 32.381 32.500 -0.130 0.000 0.718 219 K HN 0.094 nan 8.250 nan 0.000 0.442 220 A N 0.100 122.740 122.820 -0.300 0.000 1.930 220 A HA -0.079 4.244 4.320 0.006 0.000 0.215 220 A C 1.422 179.055 177.584 0.081 0.000 1.176 220 A CA 0.883 52.784 52.037 -0.227 0.000 0.632 220 A CB -0.639 17.948 19.000 -0.688 0.000 0.819 220 A HN 0.506 nan 8.150 nan 0.000 0.445 221 W N -1.026 120.192 121.300 -0.138 0.000 2.863 221 W HA 0.347 5.010 4.660 0.005 0.000 0.258 221 W C 1.587 178.097 176.519 -0.014 0.000 1.298 221 W CA 0.223 57.558 57.345 -0.016 0.000 1.451 221 W CB -0.968 28.511 29.460 0.031 0.000 1.107 221 W HN 0.591 nan 8.180 nan 0.000 0.641 222 G N 1.163 110.057 108.800 0.158 0.000 2.176 222 G HA2 -0.284 3.680 3.960 0.006 0.000 0.252 222 G HA3 -0.284 3.680 3.960 0.006 0.000 0.252 222 G C 0.442 175.393 174.900 0.085 0.000 1.024 222 G CA 0.759 45.910 45.100 0.086 0.000 0.755 222 G HN 0.295 nan 8.290 nan 0.000 0.507 223 T N -3.438 111.183 114.554 0.112 0.000 2.893 223 T HA 0.747 5.100 4.350 0.006 0.000 0.279 223 T C 0.331 175.051 174.700 0.032 0.000 0.991 223 T CA -0.151 62.004 62.100 0.091 0.000 0.950 223 T CB 2.179 71.154 68.868 0.179 0.000 1.223 223 T HN 0.275 nan 8.240 nan 0.000 0.585 224 K N 0.255 120.667 120.400 0.021 0.000 3.278 224 K HA 0.403 4.726 4.320 0.006 0.000 0.200 224 K C -1.089 175.508 176.600 -0.004 0.000 1.107 224 K CA -0.415 55.871 56.287 -0.002 0.000 0.923 224 K CB -0.493 32.004 32.500 -0.004 0.000 0.787 224 K HN 0.390 nan 8.250 nan 0.000 0.481 225 L N 1.712 122.934 121.223 -0.001 0.000 2.540 225 L HA 0.032 4.375 4.340 0.006 0.000 0.276 225 L C 1.349 178.207 176.870 -0.020 0.000 1.212 225 L CA 0.506 55.344 54.840 -0.003 0.000 0.893 225 L CB 0.225 42.286 42.059 0.003 0.000 1.138 225 L HN 0.385 nan 8.230 nan 0.000 0.491 226 I N 1.057 121.618 120.570 -0.015 0.000 2.876 226 I HA -0.025 4.149 4.170 0.006 0.000 0.264 226 I C 0.865 176.968 176.117 -0.023 0.000 1.204 226 I CA 0.791 62.080 61.300 -0.018 0.000 1.485 226 I CB 0.078 38.071 38.000 -0.012 0.000 1.103 226 I HN 0.804 nan 8.210 nan 0.000 0.446 227 S N -2.261 113.425 115.700 -0.023 0.000 2.587 227 S HA 0.293 4.766 4.470 0.006 0.000 0.269 227 S C 0.439 175.021 174.600 -0.031 0.000 1.154 227 S CA -0.708 57.475 58.200 -0.028 0.000 0.824 227 S CB 0.824 64.013 63.200 -0.019 0.000 1.118 227 S HN -0.024 nan 8.310 nan 0.000 0.462 228 E N 0.763 120.938 120.200 -0.042 0.000 2.171 228 E HA -0.066 4.287 4.350 0.006 0.000 0.197 228 E C 1.566 178.149 176.600 -0.029 0.000 0.997 228 E CA 1.350 57.720 56.400 -0.050 0.000 0.810 228 E CB -0.275 29.391 29.700 -0.057 0.000 0.738 228 E HN 0.531 nan 8.360 nan 0.000 0.467 229 L N -0.203 121.012 121.223 -0.015 0.000 2.362 229 L HA -0.018 4.325 4.340 0.006 0.000 0.219 229 L C 1.995 178.875 176.870 0.016 0.000 1.134 229 L CA 1.350 56.190 54.840 0.001 0.000 0.807 229 L CB -1.376 40.685 42.059 0.004 0.000 0.927 229 L HN 0.128 nan 8.230 nan 0.000 0.447 230 A N -0.471 122.359 122.820 0.015 0.000 2.167 230 A HA 0.019 4.342 4.320 0.006 0.000 0.214 230 A C 1.280 178.907 177.584 0.071 0.000 1.151 230 A CA 0.025 52.080 52.037 0.030 0.000 0.735 230 A CB -0.404 18.608 19.000 0.019 0.000 0.802 230 A HN 0.290 nan 8.150 nan 0.000 0.467 231 I N 1.443 122.062 120.570 0.081 0.000 2.421 231 I HA 0.259 4.433 4.170 0.006 0.000 0.291 231 I C -0.505 175.725 176.117 0.188 0.000 1.089 231 I CA 0.400 61.804 61.300 0.173 0.000 1.354 231 I CB 0.144 38.173 38.000 0.048 0.000 1.413 231 I HN 0.183 nan 8.210 nan 0.000 0.513 232 L N 7.405 128.792 121.223 0.272 0.000 2.491 232 L HA 0.597 4.940 4.340 0.006 0.000 0.254 232 L C -2.546 174.422 176.870 0.165 0.000 1.048 232 L CA -1.959 53.007 54.840 0.210 0.000 0.855 232 L CB 2.016 44.123 42.059 0.081 0.000 1.466 232 L HN 0.258 nan 8.230 nan 0.000 0.409 233 P HA 0.246 nan 4.420 nan 0.000 0.275 233 P C -2.618 174.410 177.300 -0.453 0.000 1.266 233 P CA -1.210 61.508 63.100 -0.636 0.000 0.793 233 P CB -0.194 31.012 31.700 -0.824 0.000 1.074 234 P HA 0.032 nan 4.420 nan 0.000 0.265 234 P C 0.343 177.600 177.300 -0.071 0.000 1.193 234 P CA 0.745 63.602 63.100 -0.405 0.000 0.765 234 P CB 0.151 31.411 31.700 -0.733 0.000 0.823 235 S N 0.421 116.101 115.700 -0.033 0.000 2.446 235 S HA -0.043 4.430 4.470 0.006 0.000 0.225 235 S C 0.641 175.240 174.600 -0.001 0.000 1.016 235 S CA 0.971 59.176 58.200 0.008 0.000 0.943 235 S CB -0.145 63.051 63.200 -0.006 0.000 0.786 235 S HN 0.559 nan 8.310 nan 0.000 0.508 236 D N 0.168 120.583 120.400 0.026 0.000 2.440 236 D HA 0.393 5.036 4.640 0.006 0.000 0.252 236 D C 0.937 177.320 176.300 0.138 0.000 1.180 236 D CA -0.288 53.747 54.000 0.058 0.000 0.894 236 D CB 1.155 41.990 40.800 0.058 0.000 1.111 236 D HN 0.130 nan 8.370 nan 0.000 0.544 237 G N 3.012 111.909 108.800 0.161 0.000 2.442 237 G HA2 -0.289 3.675 3.960 0.006 0.000 0.219 237 G HA3 -0.289 3.675 3.960 0.006 0.000 0.219 237 G C 1.154 176.248 174.900 0.324 0.000 1.141 237 G CA 0.986 46.283 45.100 0.329 0.000 0.763 237 G HN 0.567 nan 8.290 nan 0.000 0.554 238 E N -0.307 120.004 120.200 0.185 0.000 2.047 238 E HA -0.185 4.168 4.350 0.006 0.000 0.191 238 E C 2.385 179.081 176.600 0.159 0.000 0.987 238 E CA 1.196 57.684 56.400 0.146 0.000 0.799 238 E CB -0.242 29.512 29.700 0.089 0.000 0.752 238 E HN 0.440 nan 8.360 nan 0.000 0.449 239 Q N -0.082 119.809 119.800 0.151 0.000 2.119 239 Q HA -0.185 4.158 4.340 0.006 0.000 0.201 239 Q C 1.986 178.091 176.000 0.174 0.000 0.972 239 Q CA 1.302 57.181 55.803 0.128 0.000 0.847 239 Q CB -0.303 28.491 28.738 0.094 0.000 0.903 239 Q HN 0.419 nan 8.270 nan 0.000 0.433 240 F N 0.968 120.986 119.950 0.113 0.000 2.134 240 F HA -0.149 4.382 4.527 0.006 0.000 0.299 240 F C 1.935 177.900 175.800 0.274 0.000 1.097 240 F CA 1.215 59.304 58.000 0.150 0.000 1.264 240 F CB -0.189 38.873 39.000 0.102 0.000 1.001 240 F HN 0.040 nan 8.300 nan 0.000 0.479 241 L N -0.617 120.794 121.223 0.313 0.000 2.291 241 L HA -0.174 4.169 4.340 0.006 0.000 0.214 241 L C 2.337 179.294 176.870 0.145 0.000 1.120 241 L CA 0.774 55.712 54.840 0.163 0.000 0.799 241 L CB -0.503 41.644 42.059 0.147 0.000 0.925 241 L HN 0.262 nan 8.230 nan 0.000 0.446 242 M N -0.268 119.432 119.600 0.167 0.000 2.193 242 M HA -0.098 4.386 4.480 0.006 0.000 0.265 242 M C 1.327 177.744 176.300 0.194 0.000 1.071 242 M CA 1.770 57.161 55.300 0.153 0.000 1.140 242 M CB 0.054 32.705 32.600 0.084 0.000 1.369 242 M HN 0.471 nan 8.290 nan 0.000 0.423 243 N N -3.068 115.666 118.700 0.056 0.000 1.863 243 N HA 0.039 4.783 4.740 0.006 0.000 0.226 243 N C 1.374 176.660 175.510 -0.373 0.000 1.421 243 N CA 0.497 53.417 53.050 -0.217 0.000 0.746 243 N CB -0.134 38.272 38.487 -0.135 0.000 1.059 243 N HN 0.219 nan 8.380 nan 0.000 0.518 244 G N 1.699 110.342 108.800 -0.262 0.000 2.448 244 G HA2 -0.262 3.702 3.960 0.006 0.000 0.219 244 G HA3 -0.262 3.702 3.960 0.006 0.000 0.219 244 G C 1.305 175.858 174.900 -0.579 0.000 1.127 244 G CA 1.244 46.166 45.100 -0.297 0.000 0.766 244 G HN 0.535 nan 8.290 nan 0.000 0.552 245 Y N 0.171 119.906 120.300 -0.941 0.000 2.483 245 Y HA 0.201 4.754 4.550 0.006 0.000 0.291 245 Y C 2.064 177.796 175.900 -0.281 0.000 1.143 245 Y CA 0.264 57.889 58.100 -0.791 0.000 1.289 245 Y CB -0.451 37.635 38.460 -0.623 0.000 0.983 245 Y HN 0.113 nan 8.280 nan 0.000 0.556 246 L N 0.731 121.442 121.223 -0.854 0.000 2.395 246 L HA -0.015 4.328 4.340 0.006 0.000 0.218 246 L C 1.521 178.255 176.870 -0.227 0.000 1.130 246 L CA 0.467 54.984 54.840 -0.539 0.000 0.826 246 L CB -0.534 41.171 42.059 -0.590 0.000 0.941 246 L HN 0.356 nan 8.230 nan 0.000 0.451 247 S N -1.154 114.442 115.700 -0.174 0.000 2.624 247 S HA 0.103 4.576 4.470 0.006 0.000 0.263 247 S C 1.224 175.825 174.600 0.002 0.000 1.287 247 S CA -0.642 57.525 58.200 -0.055 0.000 0.990 247 S CB 0.977 64.165 63.200 -0.019 0.000 0.950 247 S HN -0.001 nan 8.310 nan 0.000 0.561 248 M N 0.328 119.960 119.600 0.053 0.000 2.213 248 M HA -0.029 4.454 4.480 0.006 0.000 0.263 248 M C 1.812 178.120 176.300 0.013 0.000 1.062 248 M CA 1.546 56.919 55.300 0.121 0.000 1.105 248 M CB -1.562 31.184 32.600 0.242 0.000 1.385 248 M HN 0.979 nan 8.290 nan 0.000 0.417 249 Y N 0.692 120.760 120.300 -0.387 0.000 2.114 249 Y HA -0.108 4.445 4.550 0.006 0.000 0.284 249 Y C 2.217 177.996 175.900 -0.202 0.000 1.143 249 Y CA 1.997 59.572 58.100 -0.874 0.000 1.135 249 Y CB -0.982 36.917 38.460 -0.935 0.000 0.980 249 Y HN 0.225 nan 8.280 nan 0.000 0.499 250 G N 0.539 109.272 108.800 -0.112 0.000 2.476 250 G HA2 -0.321 3.643 3.960 0.006 0.000 0.218 250 G HA3 -0.321 3.643 3.960 0.006 0.000 0.218 250 G C 1.710 176.670 174.900 0.101 0.000 1.164 250 G CA 1.299 46.451 45.100 0.088 0.000 0.768 250 G HN 0.434 nan 8.290 nan 0.000 0.560 251 K N 0.124 120.569 120.400 0.074 0.000 2.057 251 K HA -0.078 4.245 4.320 0.006 0.000 0.207 251 K C 2.198 178.898 176.600 0.167 0.000 1.049 251 K CA 1.350 57.712 56.287 0.126 0.000 0.931 251 K CB -0.126 32.455 32.500 0.135 0.000 0.714 251 K HN 0.167 nan 8.250 nan 0.000 0.440 252 D N -0.025 120.511 120.400 0.226 0.000 2.097 252 D HA -0.172 4.472 4.640 0.006 0.000 0.197 252 D C 1.774 178.255 176.300 0.302 0.000 0.984 252 D CA 1.025 55.303 54.000 0.464 0.000 0.826 252 D CB -0.333 40.934 40.800 0.778 0.000 0.973 252 D HN 0.159 nan 8.370 nan 0.000 0.460 253 Y N 1.575 121.800 120.300 -0.124 0.000 2.097 253 Y HA -0.166 4.387 4.550 0.006 0.000 0.282 253 Y C 2.211 177.975 175.900 -0.227 0.000 1.152 253 Y CA 1.391 59.236 58.100 -0.426 0.000 1.136 253 Y CB -0.533 37.323 38.460 -1.007 0.000 0.975 253 Y HN -0.093 nan 8.280 nan 0.000 0.498 254 L N 0.155 121.254 121.223 -0.206 0.000 2.131 254 L HA -0.192 4.152 4.340 0.006 0.000 0.210 254 L C 2.557 179.352 176.870 -0.126 0.000 1.092 254 L CA 1.751 56.506 54.840 -0.142 0.000 0.759 254 L CB -0.571 41.557 42.059 0.114 0.000 0.903 254 L HN 0.354 nan 8.230 nan 0.000 0.435 255 E N -0.187 119.966 120.200 -0.078 0.000 2.047 255 E HA -0.275 4.078 4.350 0.006 0.000 0.191 255 E C 2.098 178.554 176.600 -0.241 0.000 0.987 255 E CA 1.452 57.803 56.400 -0.082 0.000 0.799 255 E CB -0.204 29.560 29.700 0.107 0.000 0.752 255 E HN 0.486 nan 8.360 nan 0.000 0.449 256 W N 0.379 121.274 121.300 -0.675 0.000 2.355 256 W HA -0.260 4.403 4.660 0.005 0.000 0.309 256 W C 1.987 178.194 176.519 -0.520 0.000 1.206 256 W CA 1.836 58.599 57.345 -0.971 0.000 1.284 256 W CB -0.808 27.916 29.460 -1.227 0.000 1.145 256 W HN 0.172 nan 8.180 nan 0.000 0.502 257 Y N 1.482 121.290 120.300 -0.820 0.000 2.053 257 Y HA -0.370 4.183 4.550 0.006 0.000 0.277 257 Y C 2.851 178.495 175.900 -0.426 0.000 1.159 257 Y CA 3.023 60.613 58.100 -0.850 0.000 1.125 257 Y CB -1.215 36.772 38.460 -0.788 0.000 0.969 257 Y HN 0.233 nan 8.280 nan 0.000 0.492 258 Q N -0.703 118.969 119.800 -0.213 0.000 2.167 258 Q HA -0.084 4.259 4.340 0.006 0.000 0.202 258 Q C 2.373 178.255 176.000 -0.198 0.000 0.970 258 Q CA 1.244 56.954 55.803 -0.154 0.000 0.855 258 Q CB -0.553 28.153 28.738 -0.054 0.000 0.911 258 Q HN 0.602 nan 8.270 nan 0.000 0.438 259 G N 1.408 110.045 108.800 -0.272 0.000 2.442 259 G HA2 -0.230 3.734 3.960 0.006 0.000 0.219 259 G HA3 -0.230 3.734 3.960 0.006 0.000 0.219 259 G C 1.336 176.087 174.900 -0.249 0.000 1.141 259 G CA 0.782 45.754 45.100 -0.214 0.000 0.763 259 G HN 0.341 nan 8.290 nan 0.000 0.554 260 I N 0.782 121.088 120.570 -0.441 0.000 2.335 260 I HA -0.084 4.090 4.170 0.006 0.000 0.251 260 I C 2.731 178.702 176.117 -0.244 0.000 1.129 260 I CA 0.800 61.874 61.300 -0.377 0.000 1.402 260 I CB -1.001 36.698 38.000 -0.501 0.000 1.069 260 I HN 0.198 nan 8.210 nan 0.000 0.424 261 L N -0.002 121.067 121.223 -0.257 0.000 2.131 261 L HA -0.120 4.224 4.340 0.006 0.000 0.206 261 L C 2.448 179.310 176.870 -0.014 0.000 1.087 261 L CA 0.921 55.669 54.840 -0.152 0.000 0.767 261 L CB -0.480 41.469 42.059 -0.182 0.000 0.917 261 L HN 0.220 nan 8.230 nan 0.000 0.441 262 E N 0.229 120.425 120.200 -0.005 0.000 2.077 262 E HA -0.189 4.165 4.350 0.006 0.000 0.193 262 E C 1.857 178.463 176.600 0.011 0.000 0.989 262 E CA 1.081 57.504 56.400 0.039 0.000 0.800 262 E CB -0.091 29.670 29.700 0.101 0.000 0.746 262 E HN 0.435 nan 8.360 nan 0.000 0.452 263 N N 0.301 119.005 118.700 0.007 0.000 2.188 263 N HA -0.160 4.583 4.740 0.006 0.000 0.184 263 N C 1.723 177.247 175.510 0.023 0.000 1.018 263 N CA 1.047 54.106 53.050 0.015 0.000 0.858 263 N CB -0.379 38.118 38.487 0.017 0.000 0.989 263 N HN 0.249 nan 8.380 nan 0.000 0.426 264 H N 0.689 119.703 119.070 -0.092 0.000 2.353 264 H HA 0.013 4.573 4.556 0.006 0.000 0.300 264 H C 1.623 176.895 175.328 -0.094 0.000 1.090 264 H CA 1.944 57.932 56.048 -0.099 0.000 1.327 264 H CB -0.351 29.341 29.762 -0.117 0.000 1.383 264 H HN 0.044 nan 8.280 nan 0.000 0.508 265 T N 0.713 115.185 114.554 -0.136 0.000 2.684 265 T HA -0.147 4.206 4.350 0.006 0.000 0.267 265 T C 1.874 176.436 174.700 -0.229 0.000 1.036 265 T CA 1.854 63.784 62.100 -0.282 0.000 1.148 265 T CB -0.092 68.559 68.868 -0.362 0.000 0.863 265 T HN 0.409 nan 8.240 nan 0.000 0.436 266 K N 0.459 120.780 120.400 -0.132 0.000 2.097 266 K HA -0.017 4.306 4.320 0.006 0.000 0.206 266 K C 2.189 178.752 176.600 -0.061 0.000 1.049 266 K CA 0.827 57.069 56.287 -0.075 0.000 0.933 266 K CB -0.310 32.172 32.500 -0.030 0.000 0.717 266 K HN 0.158 nan 8.250 nan 0.000 0.442 267 L N 1.875 123.050 121.223 -0.081 0.000 2.023 267 L HA -0.086 4.257 4.340 0.006 0.000 0.205 267 L C 2.038 178.864 176.870 -0.074 0.000 1.073 267 L CA 1.367 56.165 54.840 -0.069 0.000 0.745 267 L CB -0.374 41.644 42.059 -0.068 0.000 0.900 267 L HN 0.217 nan 8.230 nan 0.000 0.435 268 I N -3.060 117.419 120.570 -0.152 0.000 2.493 268 I HA 0.015 4.189 4.170 0.006 0.000 0.254 268 I C 2.253 178.385 176.117 0.026 0.000 1.160 268 I CA 1.224 62.511 61.300 -0.021 0.000 1.445 268 I CB -1.518 36.446 38.000 -0.059 0.000 1.086 268 I HN 0.231 nan 8.210 nan 0.000 0.433 269 G N 1.213 109.984 108.800 -0.047 0.000 2.418 269 G HA2 -0.277 3.687 3.960 0.006 0.000 0.217 269 G HA3 -0.277 3.687 3.960 0.006 0.000 0.217 269 G C 1.602 176.568 174.900 0.111 0.000 1.158 269 G CA 0.958 46.056 45.100 -0.003 0.000 0.771 269 G HN 0.617 nan 8.290 nan 0.000 0.545 270 E N 0.113 120.365 120.200 0.085 0.000 2.047 270 E HA -0.061 4.292 4.350 0.006 0.000 0.191 270 E C 2.541 179.194 176.600 0.090 0.000 0.987 270 E CA 0.541 56.999 56.400 0.097 0.000 0.799 270 E CB -0.209 29.518 29.700 0.045 0.000 0.752 270 E HN 0.447 nan 8.360 nan 0.000 0.449 271 L N 0.545 121.818 121.223 0.083 0.000 2.046 271 L HA -0.168 4.175 4.340 0.006 0.000 0.208 271 L C 2.765 179.710 176.870 0.125 0.000 1.077 271 L CA 1.169 56.073 54.840 0.107 0.000 0.747 271 L CB -0.570 41.563 42.059 0.123 0.000 0.896 271 L HN 0.219 nan 8.230 nan 0.000 0.432 272 A N -0.880 122.008 122.820 0.114 0.000 1.877 272 A HA -0.224 4.100 4.320 0.006 0.000 0.216 272 A C 2.166 179.672 177.584 -0.129 0.000 1.186 272 A CA 1.400 53.355 52.037 -0.135 0.000 0.620 272 A CB -0.794 18.113 19.000 -0.156 0.000 0.822 272 A HN 0.402 nan 8.150 nan 0.000 0.443 273 H N -0.096 118.990 119.070 0.028 0.000 2.387 273 H HA -0.082 4.477 4.556 0.006 0.000 0.299 273 H C 1.957 177.282 175.328 -0.004 0.000 1.090 273 H CA 1.608 57.684 56.048 0.045 0.000 1.332 273 H CB -0.382 29.401 29.762 0.036 0.000 1.386 273 H HN 0.653 nan 8.280 nan 0.000 0.516 274 N N 0.124 118.873 118.700 0.081 0.000 2.166 274 N HA -0.098 4.646 4.740 0.006 0.000 0.186 274 N C 1.988 177.458 175.510 -0.066 0.000 1.019 274 N CA 0.799 53.857 53.050 0.013 0.000 0.856 274 N CB 0.084 38.574 38.487 0.005 0.000 0.993 274 N HN 0.230 nan 8.380 nan 0.000 0.426 275 A N -0.138 122.550 122.820 -0.221 0.000 2.021 275 A HA 0.058 4.381 4.320 0.006 0.000 0.216 275 A C 1.205 178.578 177.584 -0.351 0.000 1.163 275 A CA 0.859 52.659 52.037 -0.395 0.000 0.676 275 A CB -0.144 18.455 19.000 -0.668 0.000 0.818 275 A HN 0.193 nan 8.150 nan 0.000 0.453 276 F N -0.526 119.495 119.950 0.120 0.000 2.637 276 F HA 0.152 4.682 4.527 0.006 0.000 0.284 276 F C 1.559 177.458 175.800 0.165 0.000 1.105 276 F CA -0.273 57.853 58.000 0.210 0.000 1.356 276 F CB -0.498 38.628 39.000 0.210 0.000 1.096 276 F HN 0.042 nan 8.300 nan 0.000 0.616 277 D N 0.636 121.210 120.400 0.290 0.000 2.133 277 D HA -0.196 4.448 4.640 0.006 0.000 0.192 277 D C 2.328 178.702 176.300 0.124 0.000 1.001 277 D CA 2.534 56.665 54.000 0.219 0.000 0.844 277 D CB -0.721 40.194 40.800 0.192 0.000 0.944 277 D HN 0.344 nan 8.370 nan 0.000 0.447 278 T N -2.750 111.842 114.554 0.063 0.000 2.851 278 T HA -0.049 4.304 4.350 0.006 0.000 0.262 278 T C 2.069 176.738 174.700 -0.052 0.000 1.043 278 T CA 1.492 63.594 62.100 0.005 0.000 1.140 278 T CB -0.659 68.198 68.868 -0.018 0.000 0.872 278 T HN -0.026 nan 8.240 nan 0.000 0.446 279 T N 1.121 115.604 114.554 -0.118 0.000 2.770 279 T HA 0.154 4.508 4.350 0.006 0.000 0.263 279 T C 1.251 175.665 174.700 -0.476 0.000 1.039 279 T CA 1.097 62.977 62.100 -0.366 0.000 1.142 279 T CB -0.335 68.171 68.868 -0.604 0.000 0.868 279 T HN 0.395 nan 8.240 nan 0.000 0.435 280 F N 0.495 120.493 119.950 0.080 0.000 2.500 280 F HA 0.303 4.833 4.527 0.006 0.000 0.285 280 F C 1.136 176.965 175.800 0.049 0.000 1.088 280 F CA -0.407 57.624 58.000 0.052 0.000 1.432 280 F CB -0.393 38.629 39.000 0.036 0.000 1.131 280 F HN -0.015 nan 8.300 nan 0.000 0.582 281 Q N 0.670 120.607 119.800 0.228 0.000 2.468 281 Q HA -0.135 4.209 4.340 0.006 0.000 0.289 281 Q C -0.768 175.322 176.000 0.149 0.000 1.299 281 Q CA 0.417 56.314 55.803 0.156 0.000 0.838 281 Q CB -2.009 26.789 28.738 0.100 0.000 1.195 281 Q HN 0.324 nan 8.270 nan 0.000 0.456 282 V N -4.435 115.575 119.914 0.159 0.000 2.960 282 V HA 0.858 4.982 4.120 0.006 0.000 0.315 282 V C -2.354 173.783 176.094 0.073 0.000 1.087 282 V CA -2.556 59.800 62.300 0.093 0.000 0.982 282 V CB 1.760 33.608 31.823 0.040 0.000 1.039 282 V HN -0.081 nan 8.190 nan 0.000 0.437 283 P HA 0.502 nan 4.420 nan 0.000 0.270 283 P C -0.843 176.447 177.300 -0.017 0.000 1.223 283 P CA 0.049 63.179 63.100 0.050 0.000 0.785 283 P CB 0.367 32.093 31.700 0.044 0.000 0.923 284 I N 0.235 120.794 120.570 -0.018 0.000 2.647 284 I HA 0.706 4.879 4.170 0.006 0.000 0.295 284 I C 0.438 176.524 176.117 -0.052 0.000 1.078 284 I CA -0.459 60.772 61.300 -0.115 0.000 1.048 284 I CB 2.550 40.396 38.000 -0.256 0.000 1.239 284 I HN 0.416 nan 8.210 nan 0.000 0.421 285 G N 2.729 111.490 108.800 -0.065 0.000 2.708 285 G HA2 0.877 4.840 3.960 0.006 0.000 0.289 285 G HA3 0.877 4.840 3.960 0.006 0.000 0.289 285 G C -1.982 172.937 174.900 0.032 0.000 1.416 285 G CA -0.514 44.603 45.100 0.029 0.000 0.829 285 G HN 0.838 nan 8.290 nan 0.000 0.480 286 A N -0.377 122.549 122.820 0.177 0.000 2.569 286 A HA 0.905 5.229 4.320 0.006 0.000 0.290 286 A C -0.817 176.939 177.584 0.286 0.000 1.136 286 A CA -0.775 51.376 52.037 0.189 0.000 0.710 286 A CB 1.702 20.787 19.000 0.142 0.000 1.303 286 A HN 0.608 nan 8.150 nan 0.000 0.413 287 K N 0.148 120.685 120.400 0.228 0.000 2.203 287 K HA 0.721 5.045 4.320 0.006 0.000 0.251 287 K C -1.415 175.335 176.600 0.250 0.000 0.944 287 K CA -0.315 56.090 56.287 0.196 0.000 0.829 287 K CB 2.234 34.801 32.500 0.112 0.000 1.125 287 K HN 0.535 nan 8.250 nan 0.000 0.430 288 I N 1.890 122.588 120.570 0.214 0.000 2.433 288 I HA 0.296 4.470 4.170 0.006 0.000 0.292 288 I C -0.103 176.154 176.117 0.233 0.000 1.001 288 I CA -0.770 60.680 61.300 0.249 0.000 1.119 288 I CB 1.919 39.995 38.000 0.127 0.000 1.289 288 I HN 0.704 nan 8.210 nan 0.000 0.438 289 A N 4.099 127.118 122.820 0.333 0.000 2.351 289 A HA 0.598 4.922 4.320 0.006 0.000 0.257 289 A C 0.555 178.210 177.584 0.118 0.000 1.087 289 A CA -0.273 51.907 52.037 0.238 0.000 0.798 289 A CB 0.368 19.601 19.000 0.388 0.000 1.033 289 A HN 0.885 nan 8.150 nan 0.000 0.488 290 G N 0.626 109.361 108.800 -0.109 0.000 2.857 290 G HA2 0.466 4.429 3.960 0.006 0.000 0.326 290 G HA3 0.466 4.429 3.960 0.006 0.000 0.326 290 G C -0.425 174.531 174.900 0.093 0.000 0.950 290 G CA -0.203 44.800 45.100 -0.162 0.000 1.400 290 G HN 0.629 nan 8.290 nan 0.000 0.473 291 V N 5.162 125.115 119.914 0.064 0.000 2.223 291 V HA 0.062 4.185 4.120 0.006 0.000 0.249 291 V C 1.413 177.316 176.094 -0.317 0.000 1.233 291 V CA -0.484 61.531 62.300 -0.476 0.000 1.131 291 V CB -0.719 30.844 31.823 -0.433 0.000 1.298 291 V HN 0.883 nan 8.190 nan 0.000 0.498 292 H N 1.789 120.850 119.070 -0.015 0.000 2.548 292 H HA -0.014 4.546 4.556 0.006 0.000 0.268 292 H C 0.643 176.148 175.328 0.295 0.000 0.975 292 H CA -0.314 55.852 56.048 0.196 0.000 1.195 292 H CB 0.035 29.927 29.762 0.216 0.000 1.397 292 H HN 0.674 nan 8.280 nan 0.000 0.572 293 W N 1.334 122.548 121.300 -0.144 0.000 2.237 293 W HA 0.364 5.028 4.660 0.006 0.000 0.335 293 W C 0.186 176.750 176.519 0.075 0.000 1.230 293 W CA -0.983 56.374 57.345 0.020 0.000 1.253 293 W CB 0.852 30.245 29.460 -0.112 0.000 1.129 293 W HN -0.104 nan 8.180 nan 0.000 0.590 294 Q N 0.349 120.323 119.800 0.290 0.000 2.481 294 Q HA -0.350 3.993 4.340 0.006 0.000 0.258 294 Q C 0.574 176.604 176.000 0.049 0.000 0.961 294 Q CA 1.636 57.538 55.803 0.165 0.000 1.121 294 Q CB -2.868 25.911 28.738 0.068 0.000 1.503 294 Q HN 0.915 nan 8.270 nan 0.000 0.544 295 Y N 2.270 122.569 120.300 -0.002 0.000 2.114 295 Y HA -0.158 4.395 4.550 0.006 0.000 0.284 295 Y C 1.641 177.330 175.900 -0.352 0.000 1.143 295 Y CA 2.392 60.421 58.100 -0.119 0.000 1.135 295 Y CB 0.111 38.620 38.460 0.080 0.000 0.980 295 Y HN 0.454 nan 8.280 nan 0.000 0.499 296 N N 0.408 119.187 118.700 0.132 0.000 2.453 296 N HA 0.013 4.756 4.740 0.006 0.000 0.270 296 N C -1.111 174.193 175.510 -0.342 0.000 1.195 296 N CA -0.151 52.878 53.050 -0.036 0.000 0.902 296 N CB -1.193 37.411 38.487 0.195 0.000 1.186 296 N HN 0.415 nan 8.380 nan 0.000 0.510 297 N N 2.191 120.580 118.700 -0.518 0.000 2.452 297 N HA 0.084 4.827 4.740 0.006 0.000 0.266 297 N C -1.212 173.992 175.510 -0.510 0.000 1.175 297 N CA -1.310 51.177 53.050 -0.939 0.000 0.945 297 N CB 1.416 39.620 38.487 -0.472 0.000 1.063 297 N HN 0.018 nan 8.380 nan 0.000 0.472 298 P HA -0.114 nan 4.420 nan 0.000 0.218 298 P C 0.805 178.038 177.300 -0.112 0.000 1.149 298 P CA 1.299 64.284 63.100 -0.192 0.000 0.817 298 P CB 0.244 31.874 31.700 -0.117 0.000 0.785 299 T N 1.252 115.742 114.554 -0.107 0.000 2.770 299 T HA 0.013 4.366 4.350 0.006 0.000 0.263 299 T C 1.370 176.055 174.700 -0.024 0.000 1.039 299 T CA 1.062 63.143 62.100 -0.032 0.000 1.142 299 T CB -0.413 68.459 68.868 0.006 0.000 0.868 299 T HN 0.248 nan 8.240 nan 0.000 0.435 300 I N 0.143 120.671 120.570 -0.070 0.000 2.833 300 I HA 0.399 4.572 4.170 0.006 0.000 0.286 300 I C -2.942 173.080 176.117 -0.158 0.000 1.287 300 I CA -2.782 58.476 61.300 -0.070 0.000 1.046 300 I CB 1.252 39.237 38.000 -0.025 0.000 1.612 300 I HN -0.182 nan 8.210 nan 0.000 0.585 301 P HA -0.130 nan 4.420 nan 0.000 0.261 301 P C -0.013 177.110 177.300 -0.294 0.000 1.173 301 P CA 0.884 63.799 63.100 -0.308 0.000 0.760 301 P CB 0.080 31.643 31.700 -0.229 0.000 0.783 302 H N 1.255 120.183 119.070 -0.238 0.000 2.713 302 H HA -0.158 4.401 4.556 0.006 0.000 0.311 302 H C 1.638 176.855 175.328 -0.185 0.000 1.175 302 H CA 0.986 56.897 56.048 -0.228 0.000 1.143 302 H CB -2.100 27.502 29.762 -0.268 0.000 1.434 302 H HN 0.731 nan 8.280 nan 0.000 0.418 303 G N -0.354 108.379 108.800 -0.112 0.000 2.501 303 G HA2 -0.012 3.952 3.960 0.006 0.000 0.220 303 G HA3 -0.012 3.952 3.960 0.006 0.000 0.220 303 G C 1.519 176.352 174.900 -0.111 0.000 1.114 303 G CA 0.991 46.038 45.100 -0.089 0.000 0.757 303 G HN 0.607 nan 8.290 nan 0.000 0.559 304 A N 0.059 122.773 122.820 -0.178 0.000 2.055 304 A HA 0.353 4.676 4.320 0.006 0.000 0.205 304 A C 1.965 179.395 177.584 -0.257 0.000 1.235 304 A CA 0.987 52.848 52.037 -0.294 0.000 0.822 304 A CB 0.152 18.679 19.000 -0.788 0.000 0.903 304 A HN 0.312 nan 8.150 nan 0.000 0.473 305 E N 0.784 120.886 120.200 -0.163 0.000 2.031 305 E HA -0.176 4.177 4.350 0.006 0.000 0.193 305 E C 1.845 178.424 176.600 -0.036 0.000 0.994 305 E CA 1.490 57.874 56.400 -0.026 0.000 0.800 305 E CB -0.159 29.619 29.700 0.131 0.000 0.752 305 E HN 0.515 nan 8.360 nan 0.000 0.447 306 K N 0.086 120.477 120.400 -0.015 0.000 2.032 306 K HA -0.145 4.179 4.320 0.006 0.000 0.209 306 K C -0.743 175.911 176.600 0.090 0.000 1.048 306 K CA 1.513 57.844 56.287 0.073 0.000 0.927 306 K CB -0.923 31.655 32.500 0.130 0.000 0.712 306 K HN 0.106 nan 8.250 nan 0.000 0.441 307 P HA -0.098 nan 4.420 nan 0.000 0.221 307 P C 0.710 178.044 177.300 0.057 0.000 1.150 307 P CA 1.216 64.061 63.100 -0.425 0.000 0.800 307 P CB 0.092 31.427 31.700 -0.608 0.000 0.787 308 A N -0.984 121.828 122.820 -0.012 0.000 2.119 308 A HA 0.353 4.677 4.320 0.006 0.000 0.216 308 A C 1.764 179.250 177.584 -0.162 0.000 1.152 308 A CA 1.282 53.271 52.037 -0.081 0.000 0.708 308 A CB -1.110 17.757 19.000 -0.223 0.000 0.805 308 A HN 0.265 nan 8.150 nan 0.000 0.460 309 G N -2.937 105.855 108.800 -0.014 0.000 2.192 309 G HA2 -0.169 3.794 3.960 0.006 0.000 0.193 309 G HA3 -0.169 3.794 3.960 0.006 0.000 0.193 309 G C -0.286 174.629 174.900 0.024 0.000 0.999 309 G CA -0.024 45.073 45.100 -0.006 0.000 0.659 309 G HN 0.329 nan 8.290 nan 0.000 0.503 310 Y N 1.338 121.640 120.300 0.003 0.000 2.594 310 Y HA 0.621 5.175 4.550 0.006 0.000 0.342 310 Y C 0.942 176.637 175.900 -0.342 0.000 1.010 310 Y CA -1.410 56.547 58.100 -0.238 0.000 1.270 310 Y CB 0.896 39.188 38.460 -0.279 0.000 1.125 310 Y HN 0.207 nan 8.280 nan 0.000 0.513 311 N N 0.989 119.605 118.700 -0.139 0.000 2.445 311 N HA -0.032 4.711 4.740 0.006 0.000 0.204 311 N C -0.872 174.501 175.510 -0.228 0.000 1.098 311 N CA 0.404 53.361 53.050 -0.155 0.000 0.859 311 N CB 0.764 39.243 38.487 -0.014 0.000 1.249 311 N HN 0.449 nan 8.380 nan 0.000 0.462 312 D N -0.274 120.003 120.400 -0.206 0.000 2.346 312 D HA 0.101 4.744 4.640 0.006 0.000 0.255 312 D C -0.120 176.140 176.300 -0.067 0.000 1.276 312 D CA -0.435 53.500 54.000 -0.108 0.000 0.941 312 D CB 0.016 40.811 40.800 -0.009 0.000 1.199 312 D HN 0.041 nan 8.370 nan 0.000 0.537 313 Y N 1.465 121.764 120.300 -0.002 0.000 2.224 313 Y HA -0.166 4.387 4.550 0.005 0.000 0.289 313 Y C 2.629 178.514 175.900 -0.025 0.000 1.146 313 Y CA 1.262 59.330 58.100 -0.053 0.000 1.182 313 Y CB -0.373 38.006 38.460 -0.135 0.000 0.983 313 Y HN 0.359 nan 8.280 nan 0.000 0.524 314 S N -1.104 114.689 115.700 0.156 0.000 2.368 314 S HA -0.258 4.215 4.470 0.006 0.000 0.225 314 S C 2.179 176.845 174.600 0.110 0.000 1.030 314 S CA 1.464 59.724 58.200 0.100 0.000 0.999 314 S CB -0.493 62.760 63.200 0.088 0.000 0.844 314 S HN 0.590 nan 8.310 nan 0.000 0.459 315 H N 0.727 119.831 119.070 0.056 0.000 2.389 315 H HA 0.059 4.618 4.556 0.006 0.000 0.299 315 H C 2.254 177.632 175.328 0.082 0.000 1.081 315 H CA 1.446 57.532 56.048 0.062 0.000 1.345 315 H CB -0.445 29.349 29.762 0.054 0.000 1.393 315 H HN 0.377 nan 8.280 nan 0.000 0.520 316 L N 0.442 121.811 121.223 0.243 0.000 2.046 316 L HA -0.178 4.165 4.340 0.006 0.000 0.208 316 L C 2.456 179.474 176.870 0.246 0.000 1.077 316 L CA 0.980 55.961 54.840 0.236 0.000 0.747 316 L CB -0.290 41.883 42.059 0.191 0.000 0.896 316 L HN 0.267 nan 8.230 nan 0.000 0.432 317 L N -0.608 120.696 121.223 0.135 0.000 2.141 317 L HA -0.224 4.120 4.340 0.006 0.000 0.209 317 L C 2.112 179.069 176.870 0.144 0.000 1.094 317 L CA 0.827 55.719 54.840 0.086 0.000 0.763 317 L CB -0.626 41.401 42.059 -0.054 0.000 0.908 317 L HN 0.288 nan 8.230 nan 0.000 0.437 318 D N 0.399 120.841 120.400 0.070 0.000 2.178 318 D HA -0.164 4.479 4.640 0.006 0.000 0.201 318 D C 2.202 178.537 176.300 0.059 0.000 0.980 318 D CA 1.397 55.409 54.000 0.020 0.000 0.842 318 D CB 0.081 40.823 40.800 -0.096 0.000 0.948 318 D HN 0.333 nan 8.370 nan 0.000 0.472 319 A N 0.024 122.909 122.820 0.108 0.000 1.930 319 A HA -0.128 4.196 4.320 0.006 0.000 0.217 319 A C 1.978 179.609 177.584 0.079 0.000 1.175 319 A CA 0.779 52.865 52.037 0.083 0.000 0.627 319 A CB -0.749 18.308 19.000 0.094 0.000 0.815 319 A HN 0.101 nan 8.150 nan 0.000 0.443 320 F N 0.088 120.048 119.950 0.016 0.000 2.113 320 F HA -0.080 4.450 4.527 0.006 0.000 0.297 320 F C 2.296 178.109 175.800 0.022 0.000 1.103 320 F CA 1.922 59.936 58.000 0.023 0.000 1.248 320 F CB -0.249 38.762 39.000 0.018 0.000 0.999 320 F HN 0.182 nan 8.300 nan 0.000 0.475 321 K N -0.317 120.207 120.400 0.207 0.000 2.063 321 K HA -0.198 4.125 4.320 0.006 0.000 0.208 321 K C 2.473 179.113 176.600 0.067 0.000 1.048 321 K CA 1.559 57.913 56.287 0.111 0.000 0.928 321 K CB -0.388 32.152 32.500 0.067 0.000 0.713 321 K HN 0.160 nan 8.250 nan 0.000 0.442 322 S N -0.296 115.434 115.700 0.051 0.000 2.368 322 S HA -0.080 4.394 4.470 0.006 0.000 0.225 322 S C 1.780 176.389 174.600 0.016 0.000 1.030 322 S CA 1.181 59.394 58.200 0.022 0.000 0.999 322 S CB -0.255 62.952 63.200 0.011 0.000 0.844 322 S HN 0.477 nan 8.310 nan 0.000 0.459 323 A N 0.216 123.045 122.820 0.015 0.000 2.238 323 A HA 0.300 4.624 4.320 0.006 0.000 0.208 323 A C 0.740 178.385 177.584 0.101 0.000 1.177 323 A CA 0.337 52.386 52.037 0.021 0.000 0.804 323 A CB -0.420 18.545 19.000 -0.059 0.000 0.823 323 A HN 0.599 nan 8.150 nan 0.000 0.482 324 K N -1.248 119.207 120.400 0.093 0.000 3.162 324 K HA -0.141 4.183 4.320 0.006 0.000 0.268 324 K C -1.098 175.670 176.600 0.281 0.000 1.062 324 K CA 0.573 56.944 56.287 0.141 0.000 0.769 324 K CB -1.858 30.630 32.500 -0.020 0.000 1.274 324 K HN 0.518 nan 8.250 nan 0.000 0.478 325 L N 0.667 122.002 121.223 0.186 0.000 2.365 325 L HA 0.402 4.745 4.340 0.006 0.000 0.273 325 L C 0.293 177.313 176.870 0.250 0.000 1.000 325 L CA -1.185 53.756 54.840 0.168 0.000 0.819 325 L CB 1.642 43.726 42.059 0.041 0.000 1.284 325 L HN 0.011 nan 8.230 nan 0.000 0.418 326 D N 1.191 121.703 120.400 0.187 0.000 2.354 326 D HA 0.324 4.968 4.640 0.006 0.000 0.247 326 D C -0.453 175.974 176.300 0.212 0.000 1.138 326 D CA -0.112 53.982 54.000 0.158 0.000 0.958 326 D CB 2.543 43.399 40.800 0.094 0.000 1.144 326 D HN 0.101 nan 8.370 nan 0.000 0.458 327 V N 0.226 120.189 119.914 0.082 0.000 2.715 327 V HA 0.513 4.636 4.120 0.006 0.000 0.310 327 V C -0.715 175.403 176.094 0.041 0.000 1.054 327 V CA -0.154 62.129 62.300 -0.027 0.000 0.928 327 V CB 2.035 33.634 31.823 -0.373 0.000 1.007 327 V HN 0.547 nan 8.190 nan 0.000 0.437 328 T N 7.072 121.681 114.554 0.091 0.000 2.812 328 T HA 0.558 4.912 4.350 0.006 0.000 0.282 328 T C -1.261 173.576 174.700 0.228 0.000 0.990 328 T CA -0.024 62.173 62.100 0.160 0.000 0.960 328 T CB 0.969 69.908 68.868 0.118 0.000 0.948 328 T HN 0.526 nan 8.240 nan 0.000 0.438 329 F N 1.952 121.964 119.950 0.103 0.000 2.546 329 F HA 0.702 5.233 4.527 0.006 0.000 0.320 329 F C 0.293 176.170 175.800 0.129 0.000 1.076 329 F CA -0.498 57.553 58.000 0.084 0.000 0.928 329 F CB 2.138 41.172 39.000 0.057 0.000 1.189 329 F HN 0.483 nan 8.300 nan 0.000 0.465 330 T N 1.878 116.113 114.554 -0.532 0.000 2.927 330 T HA 0.497 4.850 4.350 0.006 0.000 0.286 330 T C -0.278 174.205 174.700 -0.361 0.000 1.040 330 T CA 0.160 62.086 62.100 -0.291 0.000 1.010 330 T CB 0.950 69.718 68.868 -0.167 0.000 1.177 330 T HN 0.914 nan 8.240 nan 0.000 0.546 331 C N 1.328 120.551 119.300 -0.129 0.000 5.268 331 C HA -0.096 4.367 4.460 0.006 0.000 0.223 331 C C 1.606 176.561 174.990 -0.058 0.000 1.107 331 C CA -0.067 58.895 59.018 -0.093 0.000 1.416 331 C CB -2.748 24.928 27.740 -0.106 0.000 1.889 331 C HN 0.895 nan 8.230 nan 0.000 0.647 332 L N 2.135 123.341 121.223 -0.029 0.000 2.187 332 L HA -0.120 4.224 4.340 0.006 0.000 0.213 332 L C 2.595 179.409 176.870 -0.093 0.000 1.100 332 L CA 2.581 57.373 54.840 -0.079 0.000 0.765 332 L CB -0.349 41.621 42.059 -0.148 0.000 0.904 332 L HN 0.683 nan 8.230 nan 0.000 0.437 333 E N -0.657 119.516 120.200 -0.045 0.000 2.481 333 E HA -0.065 4.288 4.350 0.006 0.000 0.195 333 E C 0.691 177.248 176.600 -0.071 0.000 1.047 333 E CA 0.221 56.591 56.400 -0.050 0.000 0.867 333 E CB -0.020 29.682 29.700 0.004 0.000 0.858 333 E HN 0.384 nan 8.360 nan 0.000 0.513 334 M N 1.038 120.583 119.600 -0.092 0.000 2.471 334 M HA 0.305 4.788 4.480 0.006 0.000 0.309 334 M C 0.300 176.543 176.300 -0.094 0.000 1.186 334 M CA -0.486 54.746 55.300 -0.114 0.000 1.008 334 M CB 1.780 34.263 32.600 -0.194 0.000 1.551 334 M HN -0.072 nan 8.290 nan 0.000 0.477 335 T N -3.184 111.320 114.554 -0.083 0.000 2.930 335 T HA 0.444 4.798 4.350 0.006 0.000 0.290 335 T C -0.712 173.956 174.700 -0.053 0.000 1.052 335 T CA -1.162 60.904 62.100 -0.056 0.000 1.017 335 T CB 1.335 70.183 68.868 -0.033 0.000 1.137 335 T HN 0.447 nan 8.240 nan 0.000 0.511 336 D N 0.792 121.170 120.400 -0.037 0.000 2.399 336 D HA 0.324 4.967 4.640 0.006 0.000 0.241 336 D C 0.695 176.995 176.300 -0.000 0.000 1.133 336 D CA -0.152 53.832 54.000 -0.026 0.000 0.890 336 D CB 1.497 42.282 40.800 -0.025 0.000 1.201 336 D HN 0.626 nan 8.370 nan 0.000 0.432 337 K N -0.003 120.410 120.400 0.022 0.000 2.638 337 K HA 0.219 4.543 4.320 0.006 0.000 0.207 337 K C 1.013 177.647 176.600 0.057 0.000 1.429 337 K CA 0.116 56.423 56.287 0.034 0.000 0.957 337 K CB 0.246 32.768 32.500 0.036 0.000 1.733 337 K HN 0.469 nan 8.250 nan 0.000 0.474 338 G N 2.756 111.613 108.800 0.095 0.000 2.225 338 G HA2 -0.270 3.694 3.960 0.006 0.000 0.267 338 G HA3 -0.270 3.694 3.960 0.006 0.000 0.267 338 G C -0.102 174.888 174.900 0.151 0.000 1.024 338 G CA 0.769 45.972 45.100 0.172 0.000 0.784 338 G HN 0.412 nan 8.290 nan 0.000 0.507 339 S N -1.203 114.484 115.700 -0.020 0.000 2.568 339 S HA 0.659 5.132 4.470 0.006 0.000 0.302 339 S C -0.143 174.154 174.600 -0.504 0.000 1.082 339 S CA -1.011 57.102 58.200 -0.145 0.000 1.009 339 S CB 2.116 65.288 63.200 -0.046 0.000 1.069 339 S HN 1.122 nan 8.310 nan 0.000 0.500 340 Y N 3.710 123.567 120.300 -0.738 0.000 2.811 340 Y HA 0.239 4.792 4.550 0.006 0.000 0.334 340 Y C -1.340 174.339 175.900 -0.368 0.000 1.247 340 Y CA -0.698 56.941 58.100 -0.767 0.000 1.526 340 Y CB 0.702 38.963 38.460 -0.332 0.000 1.284 340 Y HN 0.599 nan 8.280 nan 0.000 0.586 341 P HA 0.072 nan 4.420 nan 0.000 0.259 341 P C 0.188 177.143 177.300 -0.575 0.000 1.233 341 P CA 0.637 62.999 63.100 -1.230 0.000 0.827 341 P CB 0.581 31.529 31.700 -1.253 0.000 1.154 342 E N -0.668 119.288 120.200 -0.407 0.000 2.208 342 E HA -0.091 4.263 4.350 0.006 0.000 0.193 342 E C -0.161 176.485 176.600 0.076 0.000 0.988 342 E CA 0.281 56.576 56.400 -0.175 0.000 0.828 342 E CB -0.992 28.649 29.700 -0.099 0.000 0.763 342 E HN 0.104 nan 8.360 nan 0.000 0.478 343 Y N 0.607 120.937 120.300 0.049 0.000 3.001 343 Y HA -0.260 4.293 4.550 0.006 0.000 0.207 343 Y C 0.070 176.078 175.900 0.179 0.000 1.231 343 Y CA 0.529 58.693 58.100 0.107 0.000 1.024 343 Y CB -2.152 36.362 38.460 0.089 0.000 1.267 343 Y HN -0.088 nan 8.280 nan 0.000 0.501 344 S N 1.543 117.416 115.700 0.288 0.000 2.452 344 S HA 0.655 5.129 4.470 0.006 0.000 0.284 344 S C 0.250 174.963 174.600 0.188 0.000 1.171 344 S CA -0.758 57.656 58.200 0.357 0.000 1.064 344 S CB 0.260 63.734 63.200 0.456 0.000 0.967 344 S HN 0.299 nan 8.310 nan 0.000 0.484 345 M N 6.890 126.548 119.600 0.096 0.000 2.952 345 M HA 0.287 4.771 4.480 0.006 0.000 0.259 345 M C -2.384 173.810 176.300 -0.178 0.000 1.306 345 M CA -2.026 53.177 55.300 -0.162 0.000 0.626 345 M CB 0.338 32.620 32.600 -0.530 0.000 1.423 345 M HN 0.331 nan 8.290 nan 0.000 0.459 346 P HA -0.131 nan 4.420 nan 0.000 0.215 346 P C 1.571 178.845 177.300 -0.044 0.000 1.153 346 P CA 1.405 64.481 63.100 -0.041 0.000 0.853 346 P CB 0.374 31.940 31.700 -0.224 0.000 0.788 347 K N -0.836 119.517 120.400 -0.079 0.000 2.025 347 K HA -0.089 4.234 4.320 0.006 0.000 0.207 347 K C 1.924 178.473 176.600 -0.085 0.000 1.049 347 K CA 1.756 58.001 56.287 -0.070 0.000 0.933 347 K CB -0.634 31.831 32.500 -0.059 0.000 0.714 347 K HN -0.008 nan 8.250 nan 0.000 0.438 348 T N 2.054 116.537 114.554 -0.118 0.000 2.759 348 T HA -0.170 4.184 4.350 0.006 0.000 0.269 348 T C 1.647 176.287 174.700 -0.101 0.000 1.042 348 T CA 1.266 63.296 62.100 -0.117 0.000 1.140 348 T CB -0.189 68.567 68.868 -0.186 0.000 0.864 348 T HN 0.134 nan 8.240 nan 0.000 0.455 349 L N 1.326 122.477 121.223 -0.120 0.000 1.994 349 L HA -0.036 4.308 4.340 0.006 0.000 0.208 349 L C 2.485 179.343 176.870 -0.021 0.000 1.071 349 L CA 1.580 56.428 54.840 0.014 0.000 0.745 349 L CB -0.863 41.291 42.059 0.158 0.000 0.892 349 L HN 0.087 nan 8.230 nan 0.000 0.431 350 V N -0.454 119.520 119.914 0.099 0.000 2.392 350 V HA -0.342 3.782 4.120 0.006 0.000 0.249 350 V C 2.563 178.564 176.094 -0.154 0.000 1.059 350 V CA 1.998 64.364 62.300 0.109 0.000 1.051 350 V CB -0.776 31.145 31.823 0.164 0.000 0.658 350 V HN 0.567 nan 8.190 nan 0.000 0.455 351 Q N -0.036 119.635 119.800 -0.216 0.000 2.079 351 Q HA -0.197 4.146 4.340 0.006 0.000 0.200 351 Q C 2.163 178.062 176.000 -0.169 0.000 0.974 351 Q CA 1.907 57.517 55.803 -0.323 0.000 0.840 351 Q CB -0.268 28.340 28.738 -0.216 0.000 0.898 351 Q HN 0.767 nan 8.270 nan 0.000 0.430 352 N N 0.202 118.820 118.700 -0.137 0.000 2.106 352 N HA -0.137 4.606 4.740 0.006 0.000 0.188 352 N C 1.710 177.080 175.510 -0.233 0.000 1.029 352 N CA 0.781 53.761 53.050 -0.117 0.000 0.848 352 N CB 0.029 38.475 38.487 -0.067 0.000 1.007 352 N HN 0.127 nan 8.380 nan 0.000 0.423 353 I N 1.634 121.941 120.570 -0.439 0.000 2.179 353 I HA -0.187 3.987 4.170 0.006 0.000 0.242 353 I C 2.572 178.441 176.117 -0.413 0.000 1.088 353 I CA 0.894 61.824 61.300 -0.617 0.000 1.357 353 I CB -1.581 35.668 38.000 -1.253 0.000 1.051 353 I HN 0.100 nan 8.210 nan 0.000 0.409 354 A N 0.441 123.069 122.820 -0.320 0.000 1.877 354 A HA -0.206 4.117 4.320 0.006 0.000 0.216 354 A C 2.447 179.967 177.584 -0.108 0.000 1.186 354 A CA 2.488 54.386 52.037 -0.233 0.000 0.620 354 A CB -1.131 17.803 19.000 -0.110 0.000 0.822 354 A HN 0.415 nan 8.150 nan 0.000 0.443 355 T N 0.556 115.091 114.554 -0.031 0.000 2.684 355 T HA -0.127 4.226 4.350 0.006 0.000 0.267 355 T C 1.834 176.515 174.700 -0.031 0.000 1.036 355 T CA 1.584 63.699 62.100 0.024 0.000 1.148 355 T CB -0.433 68.469 68.868 0.057 0.000 0.863 355 T HN 0.369 nan 8.240 nan 0.000 0.436 356 L N 0.690 121.867 121.223 -0.076 0.000 2.017 356 L HA -0.118 4.225 4.340 0.006 0.000 0.208 356 L C 3.081 179.897 176.870 -0.090 0.000 1.073 356 L CA 1.307 56.103 54.840 -0.073 0.000 0.745 356 L CB -0.742 41.263 42.059 -0.091 0.000 0.894 356 L HN 0.250 nan 8.230 nan 0.000 0.432 357 A N 0.287 123.019 122.820 -0.147 0.000 1.883 357 A HA -0.236 4.088 4.320 0.006 0.000 0.217 357 A C 2.068 179.592 177.584 -0.101 0.000 1.186 357 A CA 2.073 54.019 52.037 -0.152 0.000 0.624 357 A CB -0.624 18.238 19.000 -0.232 0.000 0.822 357 A HN 0.469 nan 8.150 nan 0.000 0.444 358 N N -0.095 118.552 118.700 -0.089 0.000 2.188 358 N HA -0.128 4.615 4.740 0.006 0.000 0.184 358 N C 1.634 177.128 175.510 -0.026 0.000 1.018 358 N CA 1.491 54.510 53.050 -0.052 0.000 0.858 358 N CB -0.405 38.062 38.487 -0.033 0.000 0.989 358 N HN 0.680 nan 8.380 nan 0.000 0.426 359 E N 0.943 121.131 120.200 -0.020 0.000 2.077 359 E HA -0.110 4.243 4.350 0.006 0.000 0.193 359 E C 1.395 177.990 176.600 -0.007 0.000 0.989 359 E CA 0.974 57.371 56.400 -0.006 0.000 0.800 359 E CB -0.016 29.684 29.700 -0.000 0.000 0.746 359 E HN 0.376 nan 8.360 nan 0.000 0.452 360 K N -0.477 119.913 120.400 -0.016 0.000 2.459 360 K HA 0.062 4.386 4.320 0.006 0.000 0.193 360 K C 0.904 177.500 176.600 -0.006 0.000 1.030 360 K CA 0.482 56.764 56.287 -0.009 0.000 1.026 360 K CB 0.515 33.008 32.500 -0.012 0.000 0.809 360 K HN 0.224 nan 8.250 nan 0.000 0.504 361 G N 2.135 110.927 108.800 -0.013 0.000 2.182 361 G HA2 -0.251 3.712 3.960 0.006 0.000 0.248 361 G HA3 -0.251 3.712 3.960 0.006 0.000 0.248 361 G C -0.074 174.823 174.900 -0.005 0.000 1.042 361 G CA -0.245 44.850 45.100 -0.008 0.000 0.775 361 G HN 0.229 nan 8.290 nan 0.000 0.501 362 I N 0.547 121.105 120.570 -0.021 0.000 2.353 362 I HA 0.290 4.464 4.170 0.006 0.000 0.293 362 I C 1.070 177.168 176.117 -0.033 0.000 0.992 362 I CA -1.089 60.204 61.300 -0.013 0.000 1.268 362 I CB 1.658 39.640 38.000 -0.030 0.000 1.387 362 I HN -0.108 nan 8.210 nan 0.000 0.478 363 V N 7.187 127.101 119.914 0.000 0.000 2.493 363 V HA -0.036 4.088 4.120 0.006 0.000 0.292 363 V C 0.069 176.148 176.094 -0.025 0.000 1.016 363 V CA 0.068 62.369 62.300 0.001 0.000 1.097 363 V CB 0.770 32.617 31.823 0.040 0.000 0.947 363 V HN 0.356 nan 8.190 nan 0.000 0.479 364 L N 7.265 128.440 121.223 -0.080 0.000 2.296 364 L HA 0.590 4.934 4.340 0.006 0.000 0.286 364 L C -0.113 176.767 176.870 0.016 0.000 1.023 364 L CA 0.289 55.033 54.840 -0.159 0.000 0.812 364 L CB 1.244 43.016 42.059 -0.479 0.000 1.223 364 L HN 0.631 nan 8.230 nan 0.000 0.421 365 N N 3.067 121.881 118.700 0.191 0.000 2.292 365 N HA 0.749 5.493 4.740 0.006 0.000 0.303 365 N C -0.722 175.137 175.510 0.581 0.000 1.140 365 N CA -0.486 52.815 53.050 0.419 0.000 0.788 365 N CB 2.282 40.931 38.487 0.269 0.000 1.361 365 N HN 0.759 nan 8.380 nan 0.000 0.489 366 G N -0.170 108.973 108.800 0.572 0.000 2.630 366 G HA2 0.677 4.641 3.960 0.006 0.000 0.296 366 G HA3 0.677 4.641 3.960 0.006 0.000 0.296 366 G C -1.122 173.904 174.900 0.210 0.000 1.285 366 G CA -0.370 44.968 45.100 0.397 0.000 0.958 366 G HN 0.481 nan 8.290 nan 0.000 0.479 367 E N -0.437 119.848 120.200 0.142 0.000 2.433 367 E HA 0.217 4.571 4.350 0.006 0.000 0.278 367 E C -0.998 175.691 176.600 0.148 0.000 0.976 367 E CA -1.024 55.353 56.400 -0.038 0.000 0.793 367 E CB 2.175 31.837 29.700 -0.063 0.000 1.311 367 E HN 0.637 nan 8.360 nan 0.000 0.460 368 N N 0.231 119.019 118.700 0.148 0.000 2.487 368 N HA 0.303 5.047 4.740 0.006 0.000 0.292 368 N C 0.073 175.621 175.510 0.064 0.000 1.108 368 N CA -0.184 52.973 53.050 0.177 0.000 0.956 368 N CB 1.839 40.487 38.487 0.270 0.000 1.176 368 N HN 0.502 nan 8.380 nan 0.000 0.484 369 A N 1.196 124.036 122.820 0.033 0.000 1.898 369 A HA 0.119 4.443 4.320 0.006 0.000 0.214 369 A C 0.584 178.178 177.584 0.018 0.000 1.183 369 A CA 0.917 52.966 52.037 0.021 0.000 0.622 369 A CB -0.144 18.868 19.000 0.020 0.000 0.824 369 A HN 0.526 nan 8.150 nan 0.000 0.444 370 L N -0.998 120.229 121.223 0.007 0.000 2.319 370 L HA 0.469 4.813 4.340 0.006 0.000 0.267 370 L C 0.372 177.252 176.870 0.017 0.000 1.011 370 L CA -0.345 54.493 54.840 -0.003 0.000 0.818 370 L CB 1.560 43.596 42.059 -0.038 0.000 1.316 370 L HN 0.036 nan 8.230 nan 0.000 0.432 371 S N 1.359 117.068 115.700 0.015 0.000 2.558 371 S HA 0.336 4.809 4.470 0.006 0.000 0.288 371 S C 0.004 174.609 174.600 0.009 0.000 1.318 371 S CA -0.020 58.197 58.200 0.027 0.000 1.056 371 S CB -0.098 63.116 63.200 0.023 0.000 0.853 371 S HN 0.291 nan 8.310 nan 0.000 0.505 372 I N 2.143 122.723 120.570 0.017 0.000 2.321 372 I HA 0.370 4.544 4.170 0.006 0.000 0.291 372 I C 1.082 177.138 176.117 -0.102 0.000 0.998 372 I CA -0.253 61.005 61.300 -0.071 0.000 1.227 372 I CB 1.444 39.373 38.000 -0.117 0.000 1.368 372 I HN 0.810 nan 8.210 nan 0.000 0.466 373 G N 5.459 114.190 108.800 -0.114 0.000 3.863 373 G HA2 0.099 4.062 3.960 0.006 0.000 0.290 373 G HA3 0.099 4.062 3.960 0.006 0.000 0.290 373 G C -0.193 174.643 174.900 -0.107 0.000 1.018 373 G CA -0.092 44.961 45.100 -0.078 0.000 0.824 373 G HN 0.618 nan 8.290 nan 0.000 0.507 374 N N -0.337 118.238 118.700 -0.208 0.000 2.446 374 N HA 0.045 4.788 4.740 0.006 0.000 0.272 374 N C 0.342 175.682 175.510 -0.283 0.000 1.127 374 N CA -0.391 52.555 53.050 -0.174 0.000 0.896 374 N CB 1.572 39.997 38.487 -0.105 0.000 1.658 374 N HN 0.001 nan 8.380 nan 0.000 0.483 375 E N 1.261 121.375 120.200 -0.143 0.000 2.130 375 E HA -0.292 4.062 4.350 0.006 0.000 0.196 375 E C 0.820 177.392 176.600 -0.045 0.000 0.998 375 E CA 1.700 58.073 56.400 -0.044 0.000 0.806 375 E CB 0.175 29.912 29.700 0.060 0.000 0.738 375 E HN 0.630 nan 8.360 nan 0.000 0.459 376 E N 0.967 121.131 120.200 -0.061 0.000 2.130 376 E HA -0.234 4.119 4.350 0.006 0.000 0.196 376 E C 1.707 178.273 176.600 -0.057 0.000 0.998 376 E CA 1.830 58.205 56.400 -0.041 0.000 0.806 376 E CB -0.114 29.562 29.700 -0.040 0.000 0.738 376 E HN 0.345 nan 8.360 nan 0.000 0.459 377 E N -1.326 118.802 120.200 -0.120 0.000 2.106 377 E HA -0.150 4.204 4.350 0.006 0.000 0.192 377 E C 1.767 178.346 176.600 -0.034 0.000 0.984 377 E CA 1.048 57.383 56.400 -0.107 0.000 0.806 377 E CB -0.256 29.351 29.700 -0.154 0.000 0.750 377 E HN 0.352 nan 8.360 nan 0.000 0.458 378 Y N 1.109 121.385 120.300 -0.040 0.000 2.207 378 Y HA -0.192 4.361 4.550 0.006 0.000 0.287 378 Y C 1.925 177.730 175.900 -0.160 0.000 1.156 378 Y CA 0.953 58.998 58.100 -0.091 0.000 1.182 378 Y CB -0.399 38.036 38.460 -0.042 0.000 0.979 378 Y HN -0.022 nan 8.280 nan 0.000 0.521 379 K N -0.108 120.325 120.400 0.055 0.000 2.057 379 K HA -0.182 4.142 4.320 0.006 0.000 0.207 379 K C 2.209 178.769 176.600 -0.066 0.000 1.049 379 K CA 1.551 57.830 56.287 -0.014 0.000 0.931 379 K CB -0.218 32.284 32.500 0.004 0.000 0.714 379 K HN 0.286 nan 8.250 nan 0.000 0.440 380 R N 0.490 120.951 120.500 -0.066 0.000 2.081 380 R HA -0.089 4.254 4.340 0.006 0.000 0.235 380 R C 2.353 178.547 176.300 -0.176 0.000 1.131 380 R CA 1.122 57.168 56.100 -0.090 0.000 0.960 380 R CB -0.484 29.773 30.300 -0.072 0.000 0.856 380 R HN -0.007 nan 8.270 nan 0.000 0.436 381 V N 1.255 121.030 119.914 -0.230 0.000 2.287 381 V HA -0.285 3.839 4.120 0.006 0.000 0.248 381 V C 2.493 178.232 176.094 -0.591 0.000 1.053 381 V CA 2.062 64.098 62.300 -0.440 0.000 1.027 381 V CB -0.825 30.642 31.823 -0.595 0.000 0.646 381 V HN 0.433 nan 8.190 nan 0.000 0.447 382 A N -0.446 122.066 122.820 -0.513 0.000 1.908 382 A HA -0.317 4.006 4.320 0.006 0.000 0.218 382 A C 2.300 179.633 177.584 -0.419 0.000 1.181 382 A CA 2.216 53.898 52.037 -0.591 0.000 0.627 382 A CB -0.582 18.295 19.000 -0.204 0.000 0.818 382 A HN 0.672 nan 8.150 nan 0.000 0.445 383 E N -0.993 119.067 120.200 -0.234 0.000 2.058 383 E HA -0.226 4.128 4.350 0.006 0.000 0.194 383 E C 2.002 178.511 176.600 -0.151 0.000 0.997 383 E CA 1.661 57.972 56.400 -0.148 0.000 0.801 383 E CB -0.179 29.491 29.700 -0.051 0.000 0.746 383 E HN 0.483 nan 8.360 nan 0.000 0.450 384 M N 0.524 120.020 119.600 -0.172 0.000 2.077 384 M HA -0.049 4.434 4.480 0.006 0.000 0.261 384 M C 2.501 178.742 176.300 -0.098 0.000 1.070 384 M CA 1.525 56.781 55.300 -0.074 0.000 1.125 384 M CB -1.415 31.038 32.600 -0.245 0.000 1.339 384 M HN 0.233 nan 8.290 nan 0.000 0.409 385 A N 0.234 122.737 122.820 -0.528 0.000 1.865 385 A HA -0.159 4.165 4.320 0.006 0.000 0.217 385 A C 1.844 179.293 177.584 -0.224 0.000 1.191 385 A CA 1.679 53.370 52.037 -0.576 0.000 0.623 385 A CB -0.996 17.385 19.000 -1.032 0.000 0.826 385 A HN 0.405 nan 8.150 nan 0.000 0.444 386 F N -0.283 119.557 119.950 -0.183 0.000 2.710 386 F HA 0.087 4.617 4.527 0.006 0.000 0.298 386 F C 1.471 177.155 175.800 -0.193 0.000 1.137 386 F CA 0.836 58.708 58.000 -0.213 0.000 1.444 386 F CB -0.729 38.083 39.000 -0.314 0.000 1.111 386 F HN 0.244 nan 8.300 nan 0.000 0.580 387 N N -2.266 116.381 118.700 -0.088 0.000 2.184 387 N HA 0.050 4.793 4.740 0.006 0.000 0.206 387 N C 0.010 175.251 175.510 -0.448 0.000 1.151 387 N CA 0.180 53.005 53.050 -0.374 0.000 0.878 387 N CB 0.109 38.012 38.487 -0.973 0.000 1.014 387 N HN 0.127 nan 8.380 nan 0.000 0.512 388 Y N 0.170 120.504 120.300 0.058 0.000 2.719 388 Y HA 0.325 4.879 4.550 0.006 0.000 0.251 388 Y C 0.320 176.257 175.900 0.061 0.000 1.159 388 Y CA -0.654 57.511 58.100 0.109 0.000 1.166 388 Y CB -0.202 38.386 38.460 0.214 0.000 1.219 388 Y HN 0.033 nan 8.280 nan 0.000 0.551 389 N N 0.471 119.265 118.700 0.156 0.000 2.747 389 N HA -0.233 4.510 4.740 0.006 0.000 0.249 389 N C -0.830 174.746 175.510 0.111 0.000 1.107 389 N CA -0.162 52.950 53.050 0.103 0.000 0.707 389 N CB -0.919 37.579 38.487 0.019 0.000 1.054 389 N HN 0.161 nan 8.380 nan 0.000 0.555 390 F N 0.287 120.312 119.950 0.124 0.000 2.518 390 F HA 0.232 4.763 4.527 0.006 0.000 0.359 390 F C 1.606 177.542 175.800 0.227 0.000 1.118 390 F CA 0.623 58.719 58.000 0.160 0.000 1.287 390 F CB 0.888 39.983 39.000 0.159 0.000 1.132 390 F HN 0.150 nan 8.300 nan 0.000 0.587 391 A N 2.427 125.443 122.820 0.327 0.000 2.195 391 A HA 0.537 4.861 4.320 0.006 0.000 0.210 391 A C 0.890 178.613 177.584 0.232 0.000 1.165 391 A CA 0.813 53.002 52.037 0.253 0.000 0.806 391 A CB -0.469 18.621 19.000 0.149 0.000 0.847 391 A HN 0.863 nan 8.150 nan 0.000 0.482 392 G N -1.776 107.223 108.800 0.330 0.000 2.632 392 G HA2 0.470 4.433 3.960 0.006 0.000 0.292 392 G HA3 0.470 4.433 3.960 0.006 0.000 0.292 392 G C -1.772 173.343 174.900 0.359 0.000 1.465 392 G CA -0.472 44.733 45.100 0.176 0.000 0.824 392 G HN 0.411 nan 8.290 nan 0.000 0.509 393 F N 1.156 121.127 119.950 0.035 0.000 2.557 393 F HA 0.708 5.238 4.527 0.006 0.000 0.316 393 F C -0.450 175.483 175.800 0.221 0.000 1.141 393 F CA -0.570 57.516 58.000 0.144 0.000 0.922 393 F CB 2.414 41.496 39.000 0.137 0.000 1.194 393 F HN 0.432 nan 8.300 nan 0.000 0.443 394 T N 7.343 121.564 114.554 -0.555 0.000 2.771 394 T HA 0.462 4.816 4.350 0.006 0.000 0.281 394 T C -1.036 173.203 174.700 -0.768 0.000 0.982 394 T CA -0.395 61.496 62.100 -0.349 0.000 0.978 394 T CB 1.152 69.958 68.868 -0.103 0.000 0.930 394 T HN 0.573 nan 8.240 nan 0.000 0.447 395 L N 4.819 125.812 121.223 -0.384 0.000 2.276 395 L HA 0.547 4.890 4.340 0.006 0.000 0.286 395 L C -1.275 175.529 176.870 -0.109 0.000 1.061 395 L CA -0.496 54.224 54.840 -0.201 0.000 0.807 395 L CB 0.339 42.432 42.059 0.056 0.000 1.177 395 L HN 0.446 nan 8.230 nan 0.000 0.429 396 L N 6.519 127.715 121.223 -0.045 0.000 2.272 396 L HA 0.635 4.979 4.340 0.006 0.000 0.289 396 L C -0.014 176.875 176.870 0.033 0.000 1.032 396 L CA 0.221 55.055 54.840 -0.009 0.000 0.810 396 L CB 1.068 43.129 42.059 0.003 0.000 1.205 396 L HN 0.680 nan 8.230 nan 0.000 0.422 397 R N 1.402 121.917 120.500 0.025 0.000 2.739 397 R HA 0.169 4.513 4.340 0.006 0.000 0.271 397 R C 0.494 176.806 176.300 0.020 0.000 1.010 397 R CA -0.680 55.430 56.100 0.017 0.000 0.897 397 R CB 0.910 31.236 30.300 0.044 0.000 1.236 397 R HN 0.459 nan 8.270 nan 0.000 0.466 398 Y N 1.845 122.061 120.300 -0.141 0.000 2.044 398 Y HA -0.498 4.055 4.550 0.006 0.000 0.212 398 Y C 1.783 177.539 175.900 -0.239 0.000 1.239 398 Y CA 3.195 61.183 58.100 -0.186 0.000 0.969 398 Y CB -0.209 38.186 38.460 -0.109 0.000 0.768 398 Y HN 0.732 nan 8.280 nan 0.000 0.544 399 Q N 0.140 119.964 119.800 0.040 0.000 2.135 399 Q HA -0.197 4.146 4.340 0.006 0.000 0.204 399 Q C 1.735 177.632 176.000 -0.173 0.000 0.981 399 Q CA 1.841 57.505 55.803 -0.232 0.000 0.856 399 Q CB -0.508 28.256 28.738 0.043 0.000 0.902 399 Q HN 0.608 nan 8.270 nan 0.000 0.425 400 D N -0.334 120.041 120.400 -0.042 0.000 2.190 400 D HA -0.141 4.502 4.640 0.006 0.000 0.200 400 D C 1.754 178.067 176.300 0.021 0.000 0.992 400 D CA 1.884 55.895 54.000 0.018 0.000 0.854 400 D CB -0.002 40.825 40.800 0.047 0.000 0.936 400 D HN 0.412 nan 8.370 nan 0.000 0.462 401 V N -2.984 116.896 119.914 -0.057 0.000 3.455 401 V HA 0.173 4.297 4.120 0.006 0.000 0.250 401 V C 1.988 178.055 176.094 -0.045 0.000 1.230 401 V CA 0.047 62.343 62.300 -0.007 0.000 1.105 401 V CB 0.008 31.817 31.823 -0.024 0.000 0.850 401 V HN -0.118 nan 8.190 nan 0.000 0.461 402 M N 0.643 120.076 119.600 -0.278 0.000 2.374 402 M HA 0.129 4.612 4.480 0.006 0.000 0.264 402 M C 1.204 177.459 176.300 -0.074 0.000 1.067 402 M CA 1.757 56.870 55.300 -0.313 0.000 1.103 402 M CB -0.420 31.678 32.600 -0.837 0.000 1.402 402 M HN 0.534 nan 8.290 nan 0.000 0.444 403 Y N -1.649 118.688 120.300 0.061 0.000 2.696 403 Y HA 0.420 4.973 4.550 0.006 0.000 0.260 403 Y C -0.062 175.881 175.900 0.072 0.000 1.165 403 Y CA -1.050 57.087 58.100 0.061 0.000 1.189 403 Y CB -0.664 37.831 38.460 0.057 0.000 1.180 403 Y HN 0.245 nan 8.280 nan 0.000 0.538 404 N N 0.277 119.104 118.700 0.210 0.000 2.675 404 N HA 0.166 4.910 4.740 0.006 0.000 0.254 404 N C -0.020 175.608 175.510 0.196 0.000 1.224 404 N CA -0.034 53.121 53.050 0.175 0.000 0.777 404 N CB 0.345 38.922 38.487 0.149 0.000 1.256 404 N HN 0.132 nan 8.380 nan 0.000 0.531 405 N N 0.161 118.980 118.700 0.197 0.000 2.094 405 N HA -0.240 4.504 4.740 0.006 0.000 0.191 405 N C 1.792 177.432 175.510 0.216 0.000 1.023 405 N CA 1.741 54.935 53.050 0.240 0.000 0.857 405 N CB 0.089 38.680 38.487 0.174 0.000 1.013 405 N HN 0.549 nan 8.380 nan 0.000 0.426 406 S N 0.789 116.587 115.700 0.164 0.000 2.383 406 S HA -0.067 4.407 4.470 0.006 0.000 0.227 406 S C 1.914 176.621 174.600 0.178 0.000 1.026 406 S CA 0.519 58.808 58.200 0.148 0.000 0.981 406 S CB -0.368 62.899 63.200 0.113 0.000 0.818 406 S HN 0.145 nan 8.310 nan 0.000 0.472 407 L N 0.843 122.186 121.223 0.199 0.000 2.093 407 L HA 0.240 4.583 4.340 0.006 0.000 0.208 407 L C 2.568 179.632 176.870 0.323 0.000 1.085 407 L CA 1.903 56.912 54.840 0.281 0.000 0.755 407 L CB -0.994 41.211 42.059 0.243 0.000 0.904 407 L HN 0.434 nan 8.230 nan 0.000 0.435 408 M N -0.721 119.023 119.600 0.241 0.000 2.159 408 M HA -0.058 4.425 4.480 0.006 0.000 0.263 408 M C 2.021 178.407 176.300 0.142 0.000 1.063 408 M CA 2.034 57.444 55.300 0.184 0.000 1.110 408 M CB -1.130 31.585 32.600 0.192 0.000 1.374 408 M HN 0.187 nan 8.290 nan 0.000 0.411 409 G N -0.345 108.548 108.800 0.155 0.000 2.422 409 G HA2 -0.179 3.784 3.960 0.006 0.000 0.218 409 G HA3 -0.179 3.784 3.960 0.006 0.000 0.218 409 G C 1.618 176.562 174.900 0.074 0.000 1.140 409 G CA 0.725 45.886 45.100 0.101 0.000 0.775 409 G HN 0.524 nan 8.290 nan 0.000 0.545 410 K N -0.663 119.819 120.400 0.137 0.000 2.217 410 K HA 0.075 4.399 4.320 0.006 0.000 0.202 410 K C 2.033 178.611 176.600 -0.036 0.000 1.051 410 K CA 0.523 56.888 56.287 0.129 0.000 0.952 410 K CB -0.167 32.507 32.500 0.289 0.000 0.736 410 K HN 0.361 nan 8.250 nan 0.000 0.453 411 F N 2.576 122.356 119.950 -0.282 0.000 2.163 411 F HA -0.129 4.401 4.527 0.006 0.000 0.297 411 F C 2.304 177.867 175.800 -0.395 0.000 1.094 411 F CA 1.398 59.020 58.000 -0.630 0.000 1.290 411 F CB -0.000 38.652 39.000 -0.580 0.000 1.017 411 F HN -0.199 nan 8.300 nan 0.000 0.483 412 K N 0.189 120.513 120.400 -0.127 0.000 2.032 412 K HA -0.282 4.041 4.320 0.006 0.000 0.209 412 K C 1.929 178.373 176.600 -0.260 0.000 1.048 412 K CA 2.212 58.379 56.287 -0.201 0.000 0.927 412 K CB -0.566 31.857 32.500 -0.128 0.000 0.712 412 K HN 0.366 nan 8.250 nan 0.000 0.441 413 D N 0.040 120.324 120.400 -0.193 0.000 2.117 413 D HA -0.123 4.520 4.640 0.006 0.000 0.198 413 D C 1.913 178.083 176.300 -0.218 0.000 0.982 413 D CA 1.219 55.120 54.000 -0.165 0.000 0.828 413 D CB 0.104 40.851 40.800 -0.090 0.000 0.967 413 D HN 0.285 nan 8.370 nan 0.000 0.464 414 L N -0.865 120.192 121.223 -0.277 0.000 2.249 414 L HA 0.137 4.481 4.340 0.006 0.000 0.207 414 L C 1.867 178.533 176.870 -0.340 0.000 1.090 414 L CA 0.441 55.122 54.840 -0.265 0.000 0.802 414 L CB 0.163 42.100 42.059 -0.203 0.000 0.947 414 L HN 0.101 nan 8.230 nan 0.000 0.453 415 L N -1.843 118.964 121.223 -0.693 0.000 2.803 415 L HA 0.282 4.626 4.340 0.006 0.000 0.246 415 L C 1.497 177.993 176.870 -0.624 0.000 1.100 415 L CA 0.029 54.427 54.840 -0.736 0.000 0.919 415 L CB 0.197 41.520 42.059 -1.226 0.000 1.285 415 L HN 0.092 nan 8.230 nan 0.000 0.522 416 G N 1.863 110.202 108.800 -0.770 0.000 3.581 416 G HA2 0.353 4.317 3.960 0.006 0.000 0.255 416 G HA3 0.353 4.317 3.960 0.006 0.000 0.255 416 G C 0.150 174.930 174.900 -0.200 0.000 1.121 416 G CA -0.003 44.864 45.100 -0.387 0.000 1.739 416 G HN 0.027 nan 8.290 nan 0.000 0.646 417 V N -2.172 117.677 119.914 -0.108 0.000 2.617 417 V HA 0.750 4.874 4.120 0.006 0.000 0.298 417 V C -0.019 176.051 176.094 -0.040 0.000 1.048 417 V CA -0.711 61.512 62.300 -0.128 0.000 0.964 417 V CB 1.734 33.394 31.823 -0.272 0.000 1.004 417 V HN 0.008 nan 8.190 nan 0.000 0.466 418 T N 6.303 120.802 114.554 -0.092 0.000 2.743 418 T HA 0.466 4.819 4.350 0.006 0.000 0.292 418 T C -2.570 172.067 174.700 -0.106 0.000 0.972 418 T CA -0.817 61.242 62.100 -0.069 0.000 0.967 418 T CB 1.268 70.091 68.868 -0.075 0.000 0.926 418 T HN 0.807 nan 8.240 nan 0.000 0.459 419 P HA 0.322 nan 4.420 nan 0.000 0.276 419 P C -0.852 176.383 177.300 -0.108 0.000 1.230 419 P CA -0.358 62.670 63.100 -0.120 0.000 0.776 419 P CB 1.225 32.881 31.700 -0.073 0.000 0.888 420 V N 5.095 124.929 119.914 -0.134 0.000 2.686 420 V HA 0.436 4.559 4.120 0.006 0.000 0.306 420 V C -0.441 175.588 176.094 -0.109 0.000 1.065 420 V CA -1.159 61.071 62.300 -0.117 0.000 0.894 420 V CB 2.118 33.855 31.823 -0.143 0.000 1.004 420 V HN 0.442 nan 8.190 nan 0.000 0.424 421 M N 6.220 125.777 119.600 -0.072 0.000 2.200 421 M HA 0.479 4.962 4.480 0.006 0.000 0.355 421 M C -0.441 175.843 176.300 -0.027 0.000 1.283 421 M CA 0.791 56.063 55.300 -0.047 0.000 1.124 421 M CB 0.527 33.109 32.600 -0.030 0.000 1.625 421 M HN 0.705 nan 8.290 nan 0.000 0.463 422 Q N 2.607 122.411 119.800 0.006 0.000 2.416 422 Q HA 0.496 4.840 4.340 0.006 0.000 0.281 422 Q C -1.195 174.876 176.000 0.119 0.000 1.067 422 Q CA -0.597 55.263 55.803 0.095 0.000 0.809 422 Q CB 2.133 30.961 28.738 0.150 0.000 1.418 422 Q HN 0.664 nan 8.270 nan 0.000 0.411 423 T N 1.868 116.519 114.554 0.162 0.000 2.767 423 T HA 0.522 4.875 4.350 0.006 0.000 0.284 423 T C 0.133 174.910 174.700 0.128 0.000 0.973 423 T CA -0.473 61.695 62.100 0.113 0.000 0.996 423 T CB 0.468 69.385 68.868 0.082 0.000 0.927 423 T HN 0.246 nan 8.240 nan 0.000 0.456 424 I N 3.986 124.609 120.570 0.089 0.000 2.354 424 I HA 0.442 4.615 4.170 0.006 0.000 0.292 424 I C -0.231 175.954 176.117 0.113 0.000 0.989 424 I CA -0.889 60.460 61.300 0.082 0.000 1.188 424 I CB 1.397 39.395 38.000 -0.004 0.000 1.342 424 I HN 0.326 nan 8.210 nan 0.000 0.457 425 V N 7.053 127.050 119.914 0.139 0.000 2.531 425 V HA 0.490 4.614 4.120 0.006 0.000 0.301 425 V C -0.148 176.060 176.094 0.190 0.000 1.034 425 V CA -0.711 61.674 62.300 0.140 0.000 0.865 425 V CB 2.453 34.328 31.823 0.086 0.000 0.995 425 V HN 0.423 nan 8.190 nan 0.000 0.424 426 V N 5.234 125.288 119.914 0.233 0.000 2.444 426 V HA 0.497 4.620 4.120 0.006 0.000 0.294 426 V C -0.032 176.228 176.094 0.278 0.000 1.022 426 V CA -0.868 61.597 62.300 0.274 0.000 0.850 426 V CB 1.625 33.640 31.823 0.321 0.000 0.992 426 V HN 0.851 nan 8.190 nan 0.000 0.426 427 K N 2.900 123.441 120.400 0.236 0.000 2.139 427 K HA 0.538 4.861 4.320 0.006 0.000 0.243 427 K C 0.175 176.911 176.600 0.228 0.000 0.983 427 K CA -0.868 55.543 56.287 0.208 0.000 0.890 427 K CB 0.690 33.274 32.500 0.139 0.000 1.090 427 K HN 0.635 nan 8.250 nan 0.000 0.445 428 N N -0.702 118.105 118.700 0.178 0.000 2.735 428 N HA -0.148 4.596 4.740 0.006 0.000 0.248 428 N C -0.850 174.691 175.510 0.053 0.000 1.083 428 N CA 0.496 53.629 53.050 0.138 0.000 0.703 428 N CB -1.695 36.892 38.487 0.167 0.000 1.005 428 N HN 0.216 nan 8.380 nan 0.000 0.550 429 V N 1.720 121.630 119.914 -0.007 0.000 2.455 429 V HA 0.182 4.306 4.120 0.006 0.000 0.273 429 V C -1.036 174.806 176.094 -0.419 0.000 1.045 429 V CA -0.919 61.123 62.300 -0.429 0.000 0.976 429 V CB 1.157 32.778 31.823 -0.336 0.000 0.993 429 V HN 0.070 nan 8.190 nan 0.000 0.475 430 P HA 0.087 nan 4.420 nan 0.000 0.228 430 P C 0.322 177.431 177.300 -0.319 0.000 1.748 430 P CA -0.170 62.709 63.100 -0.367 0.000 0.909 430 P CB -0.572 30.935 31.700 -0.323 0.000 1.882 431 T N -2.055 112.341 114.554 -0.264 0.000 2.907 431 T HA 0.294 4.647 4.350 0.006 0.000 0.298 431 T C 0.308 174.935 174.700 -0.121 0.000 1.017 431 T CA -0.206 61.772 62.100 -0.204 0.000 1.118 431 T CB 1.147 69.954 68.868 -0.101 0.000 0.948 431 T HN 0.041 nan 8.240 nan 0.000 0.531 432 T N 1.247 115.737 114.554 -0.106 0.000 2.919 432 T HA 0.499 4.853 4.350 0.006 0.000 0.282 432 T C -0.039 174.625 174.700 -0.059 0.000 1.020 432 T CA -1.013 61.043 62.100 -0.074 0.000 0.994 432 T CB 0.691 69.523 68.868 -0.059 0.000 1.180 432 T HN 0.705 nan 8.240 nan 0.000 0.566 433 I N 1.945 122.487 120.570 -0.047 0.000 2.742 433 I HA 0.361 4.535 4.170 0.006 0.000 0.287 433 I C 1.307 177.409 176.117 -0.025 0.000 1.186 433 I CA 1.799 63.077 61.300 -0.036 0.000 1.417 433 I CB -0.100 37.883 38.000 -0.028 0.000 1.377 433 I HN 0.928 nan 8.210 nan 0.000 0.556 434 G N 4.711 113.503 108.800 -0.014 0.000 2.234 434 G HA2 -0.217 3.746 3.960 0.006 0.000 0.235 434 G HA3 -0.217 3.746 3.960 0.006 0.000 0.235 434 G C 0.158 175.053 174.900 -0.008 0.000 0.997 434 G CA 0.082 45.180 45.100 -0.004 0.000 0.623 434 G HN 0.630 nan 8.290 nan 0.000 0.514 435 D N 1.252 121.634 120.400 -0.030 0.000 2.339 435 D HA 0.568 5.211 4.640 0.006 0.000 0.245 435 D C 0.393 176.631 176.300 -0.103 0.000 1.115 435 D CA 0.835 54.786 54.000 -0.082 0.000 0.917 435 D CB 1.219 41.930 40.800 -0.149 0.000 1.192 435 D HN 0.151 nan 8.370 nan 0.000 0.428 436 T N 0.262 114.693 114.554 -0.205 0.000 2.900 436 T HA 0.471 4.825 4.350 0.006 0.000 0.295 436 T C -0.384 173.935 174.700 -0.635 0.000 1.044 436 T CA -0.672 61.215 62.100 -0.354 0.000 0.995 436 T CB 1.792 70.569 68.868 -0.152 0.000 1.072 436 T HN -0.014 nan 8.240 nan 0.000 0.473 437 V N 2.741 122.019 119.914 -1.061 0.000 2.513 437 V HA 0.617 4.740 4.120 0.006 0.000 0.299 437 V C -1.264 174.374 176.094 -0.759 0.000 1.035 437 V CA -0.730 61.019 62.300 -0.918 0.000 0.889 437 V CB 0.957 32.046 31.823 -1.224 0.000 0.988 437 V HN 0.803 nan 8.190 nan 0.000 0.440 438 Y N 3.861 123.689 120.300 -0.786 0.000 2.633 438 Y HA 0.787 5.340 4.550 0.005 0.000 0.339 438 Y C 0.106 175.722 175.900 -0.473 0.000 1.045 438 Y CA -1.113 56.588 58.100 -0.665 0.000 1.098 438 Y CB 1.999 39.923 38.460 -0.892 0.000 1.296 438 Y HN 0.639 nan 8.280 nan 0.000 0.494 439 I N -1.249 119.346 120.570 0.043 0.000 2.828 439 I HA 0.897 5.071 4.170 0.006 0.000 0.302 439 I C -0.931 175.382 176.117 0.326 0.000 1.101 439 I CA -0.684 60.748 61.300 0.220 0.000 1.031 439 I CB 2.550 40.618 38.000 0.114 0.000 1.231 439 I HN 0.535 nan 8.210 nan 0.000 0.427 440 T N 2.366 117.176 114.554 0.427 0.000 2.923 440 T HA 0.798 5.151 4.350 0.006 0.000 0.311 440 T C -0.590 174.118 174.700 0.013 0.000 1.183 440 T CA -0.169 62.103 62.100 0.288 0.000 1.020 440 T CB 1.713 70.862 68.868 0.468 0.000 1.165 440 T HN 1.199 nan 8.240 nan 0.000 0.482 441 G N 1.347 109.918 108.800 -0.382 0.000 2.949 441 G HA2 0.382 4.345 3.960 0.006 0.000 0.285 441 G HA3 0.382 4.345 3.960 0.006 0.000 0.285 441 G C 0.653 174.742 174.900 -1.353 0.000 1.395 441 G CA -0.237 44.328 45.100 -0.892 0.000 0.901 441 G HN 0.852 nan 8.290 nan 0.000 0.519 442 N N -1.023 117.017 118.700 -1.100 0.000 2.216 442 N HA -0.037 4.707 4.740 0.006 0.000 0.183 442 N C 0.880 176.193 175.510 -0.328 0.000 1.017 442 N CA 0.218 52.852 53.050 -0.692 0.000 0.861 442 N CB 0.137 38.553 38.487 -0.119 0.000 0.986 442 N HN 0.238 nan 8.380 nan 0.000 0.428 443 R N 0.020 120.367 120.500 -0.254 0.000 2.615 443 R HA 0.313 4.657 4.340 0.006 0.000 0.270 443 R C 1.116 177.320 176.300 -0.159 0.000 1.081 443 R CA 0.071 56.068 56.100 -0.171 0.000 1.154 443 R CB 0.600 30.794 30.300 -0.177 0.000 1.063 443 R HN 0.184 nan 8.270 nan 0.000 0.519 444 A N 2.111 124.876 122.820 -0.092 0.000 1.940 444 A HA -0.188 4.136 4.320 0.006 0.000 0.219 444 A C 1.599 179.137 177.584 -0.077 0.000 1.176 444 A CA 1.589 53.600 52.037 -0.044 0.000 0.631 444 A CB -0.406 18.624 19.000 0.049 0.000 0.814 444 A HN 0.849 nan 8.150 nan 0.000 0.446 445 E N 0.149 120.242 120.200 -0.179 0.000 2.463 445 E HA -0.096 4.257 4.350 0.006 0.000 0.201 445 E C 1.051 177.527 176.600 -0.207 0.000 1.045 445 E CA 0.731 56.957 56.400 -0.291 0.000 0.872 445 E CB -0.348 28.992 29.700 -0.600 0.000 0.797 445 E HN 0.659 nan 8.360 nan 0.000 0.538 446 L N -0.453 120.665 121.223 -0.176 0.000 2.906 446 L HA 0.319 4.663 4.340 0.006 0.000 0.255 446 L C 1.087 177.909 176.870 -0.081 0.000 1.166 446 L CA 0.189 54.940 54.840 -0.148 0.000 0.977 446 L CB 0.621 42.556 42.059 -0.206 0.000 1.313 446 L HN 0.280 nan 8.230 nan 0.000 0.549 447 G N -0.725 108.048 108.800 -0.045 0.000 2.157 447 G HA2 -0.306 3.657 3.960 0.006 0.000 0.248 447 G HA3 -0.306 3.657 3.960 0.006 0.000 0.248 447 G C 0.548 175.520 174.900 0.119 0.000 0.979 447 G CA 0.149 45.310 45.100 0.101 0.000 0.650 447 G HN 0.214 nan 8.290 nan 0.000 0.529 448 S N -1.375 114.298 115.700 -0.044 0.000 3.477 448 S HA -0.279 4.195 4.470 0.006 0.000 0.371 448 S C 1.056 175.722 174.600 0.111 0.000 0.965 448 S CA 1.643 59.812 58.200 -0.052 0.000 1.239 448 S CB -1.995 61.244 63.200 0.066 0.000 0.918 448 S HN 1.764 nan 8.310 nan 0.000 0.498 449 W N -1.538 119.837 121.300 0.124 0.000 3.834 449 W HA -0.224 4.440 4.660 0.005 0.000 0.320 449 W C 0.275 176.855 176.519 0.102 0.000 1.201 449 W CA 0.603 58.018 57.345 0.117 0.000 0.701 449 W CB -1.350 28.137 29.460 0.045 0.000 2.264 449 W HN 0.653 nan 8.180 nan 0.000 1.413 450 D N 0.802 121.371 120.400 0.281 0.000 2.225 450 D HA 0.207 4.851 4.640 0.006 0.000 0.248 450 D C 1.256 177.610 176.300 0.091 0.000 1.096 450 D CA 1.012 55.101 54.000 0.148 0.000 0.863 450 D CB 1.404 42.258 40.800 0.091 0.000 1.156 450 D HN 0.059 nan 8.370 nan 0.000 0.450 451 T N 0.579 115.113 114.554 -0.033 0.000 3.044 451 T HA 0.121 4.474 4.350 0.006 0.000 0.260 451 T C 1.164 175.795 174.700 -0.115 0.000 1.019 451 T CA -0.241 61.772 62.100 -0.146 0.000 0.921 451 T CB 0.457 69.001 68.868 -0.539 0.000 1.053 451 T HN 0.177 nan 8.240 nan 0.000 0.533 452 K N 1.823 122.148 120.400 -0.124 0.000 2.063 452 K HA 0.222 4.546 4.320 0.006 0.000 0.204 452 K C 2.148 178.649 176.600 -0.164 0.000 1.039 452 K CA 1.079 57.283 56.287 -0.139 0.000 0.957 452 K CB -0.214 32.205 32.500 -0.135 0.000 0.764 452 K HN 0.462 nan 8.250 nan 0.000 0.447 453 Q N -0.926 118.715 119.800 -0.265 0.000 2.431 453 Q HA 0.107 4.450 4.340 0.006 0.000 0.244 453 Q C 1.143 177.078 176.000 -0.109 0.000 0.880 453 Q CA 0.341 55.979 55.803 -0.274 0.000 0.954 453 Q CB 0.367 28.815 28.738 -0.483 0.000 1.105 453 Q HN 0.247 nan 8.270 nan 0.000 0.558 454 Y N 0.962 121.254 120.300 -0.013 0.000 2.457 454 Y HA 0.225 4.778 4.550 0.006 0.000 0.263 454 Y C -1.849 174.073 175.900 0.037 0.000 1.164 454 Y CA -2.447 55.646 58.100 -0.012 0.000 1.274 454 Y CB -1.069 37.383 38.460 -0.013 0.000 1.097 454 Y HN 0.048 nan 8.280 nan 0.000 0.523 455 P HA 0.003 nan 4.420 nan 0.000 0.269 455 P C -0.050 177.417 177.300 0.279 0.000 1.209 455 P CA 0.502 63.751 63.100 0.248 0.000 0.776 455 P CB 1.462 33.310 31.700 0.248 0.000 0.876 456 I N 2.000 122.716 120.570 0.243 0.000 2.315 456 I HA 0.195 4.368 4.170 0.006 0.000 0.291 456 I C 1.202 177.367 176.117 0.079 0.000 1.006 456 I CA -0.531 60.855 61.300 0.144 0.000 1.265 456 I CB 0.689 38.716 38.000 0.044 0.000 1.387 456 I HN 0.372 nan 8.210 nan 0.000 0.475 457 Q N 5.111 124.863 119.800 -0.079 0.000 2.352 457 Q HA 0.336 4.680 4.340 0.006 0.000 0.260 457 Q C -1.297 174.421 176.000 -0.469 0.000 0.976 457 Q CA -0.407 55.027 55.803 -0.615 0.000 0.881 457 Q CB 1.080 29.406 28.738 -0.687 0.000 1.235 457 Q HN 0.450 nan 8.270 nan 0.000 0.419 458 L N 3.235 124.137 121.223 -0.535 0.000 2.313 458 L HA 0.482 4.825 4.340 0.006 0.000 0.268 458 L C -1.366 175.378 176.870 -0.210 0.000 1.010 458 L CA -0.491 54.239 54.840 -0.184 0.000 0.814 458 L CB 1.519 43.588 42.059 0.016 0.000 1.304 458 L HN 0.597 nan 8.230 nan 0.000 0.441 459 Y N 0.413 120.823 120.300 0.183 0.000 2.350 459 Y HA 0.346 4.899 4.550 0.005 0.000 0.338 459 Y C -0.521 175.284 175.900 -0.158 0.000 0.961 459 Y CA -0.799 57.347 58.100 0.076 0.000 1.100 459 Y CB 1.111 39.547 38.460 -0.039 0.000 1.179 459 Y HN 0.378 nan 8.280 nan 0.000 0.454 460 Y N 3.575 123.431 120.300 -0.740 0.000 2.712 460 Y HA 0.064 4.617 4.550 0.006 0.000 0.333 460 Y C 0.061 175.621 175.900 -0.568 0.000 1.225 460 Y CA -0.007 57.313 58.100 -1.301 0.000 1.499 460 Y CB 0.489 37.914 38.460 -1.725 0.000 1.288 460 Y HN 0.589 nan 8.280 nan 0.000 0.575 461 D N 3.927 123.593 120.400 -1.223 0.000 2.460 461 D HA 0.103 4.746 4.640 0.006 0.000 0.232 461 D C 0.683 176.287 176.300 -1.160 0.000 1.079 461 D CA 0.157 53.636 54.000 -0.868 0.000 0.864 461 D CB 1.017 41.529 40.800 -0.480 0.000 1.048 461 D HN 0.697 nan 8.370 nan 0.000 0.523 462 S N 2.794 117.962 115.700 -0.886 0.000 2.419 462 S HA -0.194 4.280 4.470 0.006 0.000 0.233 462 S C 1.480 176.032 174.600 -0.080 0.000 1.016 462 S CA 0.934 58.885 58.200 -0.416 0.000 0.974 462 S CB -0.550 62.638 63.200 -0.020 0.000 0.786 462 S HN 0.656 nan 8.310 nan 0.000 0.492 463 H N 1.369 120.280 119.070 -0.265 0.000 2.395 463 H HA 0.056 4.616 4.556 0.006 0.000 0.299 463 H C 2.136 177.380 175.328 -0.140 0.000 1.070 463 H CA 1.165 57.118 56.048 -0.160 0.000 1.356 463 H CB 0.051 29.734 29.762 -0.132 0.000 1.401 463 H HN 0.699 nan 8.280 nan 0.000 0.524 464 S N 0.071 115.737 115.700 -0.056 0.000 2.539 464 S HA -0.004 4.469 4.470 0.006 0.000 0.221 464 S C 0.601 175.160 174.600 -0.069 0.000 0.987 464 S CA 0.095 58.261 58.200 -0.055 0.000 0.929 464 S CB 0.050 63.216 63.200 -0.056 0.000 0.832 464 S HN 0.426 nan 8.310 nan 0.000 0.492 465 N N 2.175 120.791 118.700 -0.141 0.000 2.727 465 N HA -0.180 4.564 4.740 0.006 0.000 0.249 465 N C -1.009 174.537 175.510 0.060 0.000 1.048 465 N CA 1.395 54.431 53.050 -0.023 0.000 0.714 465 N CB -1.592 36.949 38.487 0.091 0.000 0.959 465 N HN 0.899 nan 8.380 nan 0.000 0.544 466 D N -2.283 118.054 120.400 -0.106 0.000 2.592 466 D HA 0.639 5.283 4.640 0.006 0.000 0.263 466 D C -0.934 175.348 176.300 -0.030 0.000 1.132 466 D CA -0.676 53.370 54.000 0.077 0.000 0.996 466 D CB 0.024 40.877 40.800 0.087 0.000 1.442 466 D HN 0.141 nan 8.370 nan 0.000 0.486 467 W N -0.079 121.275 121.300 0.090 0.000 2.573 467 W HA 0.655 5.318 4.660 0.005 0.000 0.326 467 W C 0.387 176.936 176.519 0.049 0.000 1.049 467 W CA -0.538 56.855 57.345 0.080 0.000 1.220 467 W CB 1.616 31.118 29.460 0.070 0.000 1.373 467 W HN 0.586 nan 8.180 nan 0.000 0.507 468 R N 1.801 122.438 120.500 0.228 0.000 2.766 468 R HA 0.992 5.336 4.340 0.006 0.000 0.270 468 R C -0.589 175.821 176.300 0.184 0.000 1.035 468 R CA -1.369 54.828 56.100 0.161 0.000 0.911 468 R CB 1.661 32.007 30.300 0.076 0.000 1.243 468 R HN 0.663 nan 8.270 nan 0.000 0.460 469 G N -0.056 108.826 108.800 0.136 0.000 2.442 469 G HA2 0.199 4.162 3.960 0.006 0.000 0.296 469 G HA3 0.199 4.162 3.960 0.006 0.000 0.296 469 G C -1.918 173.029 174.900 0.078 0.000 1.564 469 G CA -1.078 44.113 45.100 0.151 0.000 0.828 469 G HN 0.557 nan 8.290 nan 0.000 0.571 470 N N 0.052 118.781 118.700 0.048 0.000 2.408 470 N HA 0.466 5.210 4.740 0.006 0.000 0.257 470 N C -0.370 175.151 175.510 0.019 0.000 1.064 470 N CA -0.350 52.715 53.050 0.024 0.000 0.952 470 N CB 1.922 40.407 38.487 -0.002 0.000 1.093 470 N HN 0.247 nan 8.380 nan 0.000 0.490 471 V N 2.621 122.538 119.914 0.005 0.000 2.628 471 V HA 0.305 4.429 4.120 0.006 0.000 0.306 471 V C 0.272 176.335 176.094 -0.051 0.000 1.045 471 V CA -0.906 61.378 62.300 -0.026 0.000 0.905 471 V CB 2.049 33.839 31.823 -0.056 0.000 0.997 471 V HN 0.260 nan 8.190 nan 0.000 0.436 472 V N 5.916 125.788 119.914 -0.070 0.000 2.432 472 V HA 0.414 4.538 4.120 0.006 0.000 0.271 472 V C -0.019 175.981 176.094 -0.157 0.000 1.046 472 V CA -0.024 62.216 62.300 -0.099 0.000 0.945 472 V CB 0.782 32.554 31.823 -0.086 0.000 0.992 472 V HN 0.589 nan 8.190 nan 0.000 0.471 473 L N 6.682 127.796 121.223 -0.181 0.000 2.309 473 L HA 0.606 4.949 4.340 0.006 0.000 0.261 473 L C -2.497 174.208 176.870 -0.275 0.000 1.021 473 L CA -2.080 52.618 54.840 -0.237 0.000 0.823 473 L CB 3.126 45.053 42.059 -0.221 0.000 1.366 473 L HN 0.379 nan 8.230 nan 0.000 0.423 474 P HA 0.165 nan 4.420 nan 0.000 0.287 474 P C -0.733 176.407 177.300 -0.266 0.000 1.307 474 P CA -0.220 62.688 63.100 -0.321 0.000 0.777 474 P CB 1.247 32.717 31.700 -0.383 0.000 0.883 475 A N 4.202 126.883 122.820 -0.230 0.000 2.498 475 A HA 0.053 4.376 4.320 0.006 0.000 0.239 475 A C 0.825 178.294 177.584 -0.192 0.000 1.068 475 A CA 0.001 51.909 52.037 -0.216 0.000 0.766 475 A CB -0.714 18.184 19.000 -0.169 0.000 1.003 475 A HN 0.694 nan 8.150 nan 0.000 0.497 476 E N -0.216 119.866 120.200 -0.196 0.000 2.389 476 E HA -0.186 4.167 4.350 0.006 0.000 0.243 476 E C -0.449 176.071 176.600 -0.134 0.000 1.154 476 E CA 0.593 56.903 56.400 -0.150 0.000 0.723 476 E CB -1.183 28.450 29.700 -0.112 0.000 1.261 476 E HN 0.589 nan 8.360 nan 0.000 0.390 477 R N 0.505 120.913 120.500 -0.153 0.000 2.744 477 R HA 0.386 4.729 4.340 0.006 0.000 0.279 477 R C -0.150 176.098 176.300 -0.088 0.000 0.977 477 R CA -1.014 55.013 56.100 -0.122 0.000 0.906 477 R CB 1.082 31.289 30.300 -0.155 0.000 1.197 477 R HN -0.019 nan 8.270 nan 0.000 0.463 478 N N 2.506 121.181 118.700 -0.042 0.000 2.514 478 N HA 0.405 5.149 4.740 0.006 0.000 0.277 478 N C 0.162 175.685 175.510 0.022 0.000 1.126 478 N CA -0.128 52.930 53.050 0.013 0.000 0.978 478 N CB 1.147 39.651 38.487 0.028 0.000 1.106 478 N HN 0.489 nan 8.380 nan 0.000 0.461 479 I N -2.450 118.175 120.570 0.092 0.000 2.865 479 I HA 0.588 4.762 4.170 0.006 0.000 0.302 479 I C -0.794 175.429 176.117 0.177 0.000 1.140 479 I CA -0.842 60.521 61.300 0.105 0.000 1.021 479 I CB 2.657 40.726 38.000 0.114 0.000 1.233 479 I HN 0.187 nan 8.210 nan 0.000 0.427 480 E N 4.075 124.359 120.200 0.141 0.000 2.293 480 E HA 0.668 5.021 4.350 0.006 0.000 0.270 480 E C -1.683 175.013 176.600 0.160 0.000 0.879 480 E CA -0.564 55.916 56.400 0.133 0.000 0.756 480 E CB 3.008 32.821 29.700 0.188 0.000 1.208 480 E HN 0.624 nan 8.360 nan 0.000 0.428 481 F N -0.922 119.076 119.950 0.080 0.000 2.741 481 F HA 0.666 5.196 4.527 0.006 0.000 0.313 481 F C -1.571 174.403 175.800 0.290 0.000 1.153 481 F CA -1.092 56.957 58.000 0.081 0.000 0.931 481 F CB 1.479 40.462 39.000 -0.028 0.000 1.335 481 F HN 0.143 nan 8.300 nan 0.000 0.460 482 K N 1.030 121.809 120.400 0.633 0.000 2.527 482 K HA 0.777 5.100 4.320 0.006 0.000 0.260 482 K C -1.327 175.648 176.600 0.625 0.000 0.937 482 K CA -1.050 55.553 56.287 0.526 0.000 0.826 482 K CB 2.693 35.534 32.500 0.568 0.000 1.359 482 K HN 0.981 nan 8.250 nan 0.000 0.434 483 A N 1.879 124.965 122.820 0.442 0.000 2.279 483 A HA 0.862 5.186 4.320 0.006 0.000 0.303 483 A C -0.805 177.004 177.584 0.375 0.000 1.108 483 A CA -0.353 51.902 52.037 0.364 0.000 0.830 483 A CB 0.058 19.258 19.000 0.333 0.000 1.106 483 A HN 0.636 nan 8.150 nan 0.000 0.493 484 F N -1.335 118.654 119.950 0.066 0.000 2.686 484 F HA 0.765 5.295 4.527 0.006 0.000 0.311 484 F C -1.209 174.557 175.800 -0.057 0.000 1.128 484 F CA -1.342 56.583 58.000 -0.126 0.000 0.946 484 F CB 0.984 39.412 39.000 -0.954 0.000 1.336 484 F HN 0.391 nan 8.300 nan 0.000 0.457 485 I N 2.135 122.740 120.570 0.059 0.000 2.392 485 I HA 0.415 4.588 4.170 0.006 0.000 0.295 485 I C -0.582 175.509 176.117 -0.044 0.000 0.985 485 I CA -0.808 60.402 61.300 -0.149 0.000 1.221 485 I CB 1.969 39.857 38.000 -0.187 0.000 1.366 485 I HN 0.607 nan 8.210 nan 0.000 0.467 486 K N 4.623 124.969 120.400 -0.090 0.000 2.358 486 K HA 0.366 4.690 4.320 0.006 0.000 0.260 486 K C -0.150 176.433 176.600 -0.029 0.000 0.956 486 K CA -0.470 55.811 56.287 -0.010 0.000 0.834 486 K CB 1.443 33.946 32.500 0.004 0.000 1.102 486 K HN 0.774 nan 8.250 nan 0.000 0.431 487 S N 2.338 118.027 115.700 -0.019 0.000 2.589 487 S HA 0.012 4.486 4.470 0.006 0.000 0.265 487 S C 1.087 175.683 174.600 -0.007 0.000 1.342 487 S CA -0.306 57.882 58.200 -0.021 0.000 1.005 487 S CB 0.987 64.178 63.200 -0.013 0.000 0.909 487 S HN 0.776 nan 8.310 nan 0.000 0.555 488 K N 0.316 120.712 120.400 -0.006 0.000 2.281 488 K HA -0.204 4.120 4.320 0.006 0.000 0.203 488 K C 0.960 177.564 176.600 0.007 0.000 1.046 488 K CA 1.885 58.175 56.287 0.004 0.000 0.938 488 K CB -0.716 31.786 32.500 0.003 0.000 0.737 488 K HN 0.811 nan 8.250 nan 0.000 0.458 489 D N -0.730 119.671 120.400 0.002 0.000 2.333 489 D HA 0.054 4.698 4.640 0.006 0.000 0.208 489 D C 1.245 177.544 176.300 -0.001 0.000 0.984 489 D CA 0.716 54.717 54.000 0.002 0.000 0.873 489 D CB 0.449 41.249 40.800 0.001 0.000 0.935 489 D HN 0.384 nan 8.370 nan 0.000 0.521 490 G N -0.432 108.365 108.800 -0.004 0.000 2.205 490 G HA2 -0.178 3.785 3.960 0.006 0.000 0.180 490 G HA3 -0.178 3.785 3.960 0.006 0.000 0.180 490 G C 0.335 175.222 174.900 -0.022 0.000 1.004 490 G CA 0.046 45.137 45.100 -0.016 0.000 0.670 490 G HN 0.698 nan 8.290 nan 0.000 0.496 491 T N -0.886 113.661 114.554 -0.012 0.000 2.909 491 T HA 0.645 4.999 4.350 0.006 0.000 0.286 491 T C 0.325 175.022 174.700 -0.005 0.000 1.002 491 T CA -0.517 61.576 62.100 -0.012 0.000 1.074 491 T CB 2.608 71.473 68.868 -0.004 0.000 0.984 491 T HN 0.703 nan 8.240 nan 0.000 0.495 492 V N 4.225 124.129 119.914 -0.017 0.000 2.439 492 V HA 0.124 4.248 4.120 0.006 0.000 0.271 492 V C 1.405 177.498 176.094 -0.002 0.000 1.040 492 V CA -0.106 62.180 62.300 -0.023 0.000 1.002 492 V CB 0.198 31.924 31.823 -0.162 0.000 1.000 492 V HN 0.916 nan 8.190 nan 0.000 0.477 493 K N 2.842 123.252 120.400 0.016 0.000 2.186 493 K HA 0.119 4.442 4.320 0.006 0.000 0.202 493 K C 0.627 177.282 176.600 0.090 0.000 1.052 493 K CA 0.989 57.299 56.287 0.038 0.000 0.965 493 K CB 0.335 32.844 32.500 0.015 0.000 0.746 493 K HN 0.817 nan 8.250 nan 0.000 0.457 494 S N -1.301 114.465 115.700 0.111 0.000 2.627 494 S HA 0.406 4.880 4.470 0.006 0.000 0.268 494 S C -1.920 172.817 174.600 0.229 0.000 1.130 494 S CA -1.215 57.135 58.200 0.250 0.000 0.819 494 S CB 0.630 64.057 63.200 0.378 0.000 1.100 494 S HN 0.211 nan 8.310 nan 0.000 0.465 495 W N 0.830 122.228 121.300 0.163 0.000 2.820 495 W HA 0.650 5.314 4.660 0.007 0.000 0.350 495 W C 0.163 176.215 176.519 -0.778 0.000 1.116 495 W CA -0.617 56.678 57.345 -0.084 0.000 1.146 495 W CB 1.289 30.685 29.460 -0.107 0.000 1.433 495 W HN 0.945 nan 8.180 nan 0.000 0.561 496 Q N 0.599 119.990 119.800 -0.683 0.000 2.364 496 Q HA 0.054 4.398 4.340 0.006 0.000 0.267 496 Q C 0.926 176.561 176.000 -0.607 0.000 0.999 496 Q CA 0.688 55.801 55.803 -1.150 0.000 0.886 496 Q CB 1.190 29.668 28.738 -0.434 0.000 1.243 496 Q HN 0.639 nan 8.270 nan 0.000 0.415 497 T N 3.595 117.775 114.554 -0.623 0.000 2.580 497 T HA -0.090 4.263 4.350 0.006 0.000 0.265 497 T C 0.657 175.237 174.700 -0.200 0.000 1.063 497 T CA 0.900 62.819 62.100 -0.302 0.000 1.170 497 T CB 0.079 68.830 68.868 -0.196 0.000 0.863 497 T HN 0.460 nan 8.240 nan 0.000 0.418 498 I N 1.480 121.947 120.570 -0.172 0.000 2.412 498 I HA 0.328 4.501 4.170 0.006 0.000 0.296 498 I C 0.262 176.300 176.117 -0.132 0.000 0.987 498 I CA -1.142 60.080 61.300 -0.131 0.000 1.180 498 I CB 1.184 39.127 38.000 -0.095 0.000 1.340 498 I HN 0.285 nan 8.210 nan 0.000 0.455 499 Q N 4.801 124.526 119.800 -0.126 0.000 2.311 499 Q HA 0.052 4.396 4.340 0.006 0.000 0.272 499 Q C -0.597 175.296 176.000 -0.178 0.000 1.012 499 Q CA -0.126 55.608 55.803 -0.115 0.000 0.891 499 Q CB 0.826 29.516 28.738 -0.079 0.000 1.201 499 Q HN 0.404 nan 8.270 nan 0.000 0.391 500 Q N 1.368 120.951 119.800 -0.362 0.000 2.199 500 Q HA 0.534 4.878 4.340 0.006 0.000 0.232 500 Q C -0.760 174.905 176.000 -0.559 0.000 0.969 500 Q CA -0.293 55.173 55.803 -0.562 0.000 0.925 500 Q CB 1.990 30.085 28.738 -1.071 0.000 1.198 500 Q HN 0.835 nan 8.270 nan 0.000 0.494 501 S N -1.048 114.447 115.700 -0.342 0.000 2.565 501 S HA 0.625 5.099 4.470 0.006 0.000 0.269 501 S C -1.928 172.781 174.600 0.182 0.000 1.153 501 S CA -0.905 57.263 58.200 -0.053 0.000 0.835 501 S CB 1.412 64.627 63.200 0.025 0.000 1.122 501 S HN 0.568 nan 8.310 nan 0.000 0.462 502 W N 2.613 123.977 121.300 0.107 0.000 2.664 502 W HA 0.489 5.153 4.660 0.006 0.000 0.314 502 W C -1.605 174.960 176.519 0.078 0.000 1.010 502 W CA -1.096 56.335 57.345 0.143 0.000 1.306 502 W CB 1.239 30.791 29.460 0.153 0.000 1.254 502 W HN 0.800 nan 8.180 nan 0.000 0.404 503 N N 6.717 125.624 118.700 0.345 0.000 2.706 503 N HA 0.331 5.074 4.740 0.006 0.000 0.240 503 N C -2.310 173.272 175.510 0.120 0.000 1.039 503 N CA -0.654 52.495 53.050 0.166 0.000 0.888 503 N CB 1.925 40.486 38.487 0.123 0.000 1.128 503 N HN 0.198 nan 8.380 nan 0.000 0.512 504 P HA 0.393 nan 4.420 nan 0.000 0.319 504 P C -0.395 176.759 177.300 -0.242 0.000 1.291 504 P CA -0.549 62.525 63.100 -0.043 0.000 0.817 504 P CB 1.480 33.136 31.700 -0.074 0.000 1.349 505 V N 2.885 122.560 119.914 -0.398 0.000 2.521 505 V HA 0.139 4.262 4.120 0.006 0.000 0.286 505 V C -1.673 174.055 176.094 -0.611 0.000 1.034 505 V CA -1.004 60.793 62.300 -0.839 0.000 1.045 505 V CB 0.107 31.558 31.823 -0.620 0.000 0.974 505 V HN 0.576 nan 8.190 nan 0.000 0.480 506 P HA 0.095 nan 4.420 nan 0.000 0.272 506 P C 0.694 177.833 177.300 -0.268 0.000 1.223 506 P CA -0.173 62.735 63.100 -0.320 0.000 0.784 506 P CB 0.827 32.411 31.700 -0.193 0.000 0.923 507 L N -0.551 120.574 121.223 -0.163 0.000 2.591 507 L HA 0.193 4.537 4.340 0.006 0.000 0.228 507 L C 0.979 177.791 176.870 -0.097 0.000 1.133 507 L CA 0.224 54.985 54.840 -0.132 0.000 0.880 507 L CB -0.755 41.246 42.059 -0.096 0.000 1.033 507 L HN 0.195 nan 8.230 nan 0.000 0.450 508 K N 0.967 121.318 120.400 -0.081 0.000 2.182 508 K HA 0.337 4.661 4.320 0.006 0.000 0.262 508 K C -0.672 175.907 176.600 -0.036 0.000 0.957 508 K CA -0.463 55.797 56.287 -0.044 0.000 0.842 508 K CB 1.186 33.676 32.500 -0.018 0.000 1.099 508 K HN -0.137 nan 8.250 nan 0.000 0.438 509 T N 2.604 117.147 114.554 -0.019 0.000 2.853 509 T HA 0.129 4.483 4.350 0.006 0.000 0.298 509 T C 0.212 174.943 174.700 0.051 0.000 0.978 509 T CA 0.404 62.508 62.100 0.006 0.000 1.152 509 T CB 0.446 69.317 68.868 0.005 0.000 0.914 509 T HN 0.792 nan 8.240 nan 0.000 0.539 510 T N 1.125 115.748 114.554 0.114 0.000 2.589 510 T HA 0.698 5.052 4.350 0.006 0.000 0.261 510 T C -1.337 173.504 174.700 0.235 0.000 0.936 510 T CA -0.115 62.084 62.100 0.166 0.000 1.202 510 T CB 0.998 69.993 68.868 0.210 0.000 1.576 510 T HN 0.740 nan 8.240 nan 0.000 0.464 511 S N -0.036 115.826 115.700 0.270 0.000 2.537 511 S HA 0.577 5.051 4.470 0.006 0.000 0.270 511 S C -1.711 172.926 174.600 0.061 0.000 1.142 511 S CA -0.667 57.659 58.200 0.210 0.000 0.870 511 S CB 1.276 64.536 63.200 0.099 0.000 1.112 511 S HN 0.998 nan 8.310 nan 0.000 0.466 512 H N 0.848 119.785 119.070 -0.222 0.000 2.587 512 H HA 0.636 5.196 4.556 0.006 0.000 0.325 512 H C -0.879 174.333 175.328 -0.193 0.000 1.012 512 H CA -0.106 55.634 56.048 -0.512 0.000 1.213 512 H CB 1.324 30.420 29.762 -1.109 0.000 1.431 512 H HN 0.724 nan 8.280 nan 0.000 0.492 513 T N 4.016 118.385 114.554 -0.308 0.000 2.797 513 T HA 0.478 4.832 4.350 0.006 0.000 0.279 513 T C -0.720 173.898 174.700 -0.136 0.000 0.991 513 T CA -0.696 61.342 62.100 -0.103 0.000 0.979 513 T CB 1.110 69.933 68.868 -0.074 0.000 0.943 513 T HN 0.707 nan 8.240 nan 0.000 0.444 514 S N 1.335 117.065 115.700 0.050 0.000 2.651 514 S HA 0.824 5.297 4.470 0.006 0.000 0.279 514 S C -0.722 173.948 174.600 0.117 0.000 1.148 514 S CA -0.900 57.338 58.200 0.062 0.000 0.837 514 S CB 1.972 65.260 63.200 0.146 0.000 1.138 514 S HN 0.584 nan 8.310 nan 0.000 0.478 515 S N 0.376 116.141 115.700 0.107 0.000 2.578 515 S HA 0.527 5.001 4.470 0.006 0.000 0.301 515 S C -0.434 174.291 174.600 0.208 0.000 1.091 515 S CA -0.785 57.512 58.200 0.162 0.000 1.032 515 S CB 0.727 63.999 63.200 0.119 0.000 1.064 515 S HN 0.737 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.344 121.300 0.073 0.000 2.388 516 W HA 0.000 4.664 4.660 0.006 0.000 0.303 516 W CA 0.000 57.389 57.345 0.073 0.000 1.226 516 W CB 0.000 29.501 29.460 0.068 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535