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 1vem_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 AKIYLSGGPA 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 2 V N 1.674 121.548 119.914 -0.066 0.000 2.872 2 V HA 0.144 4.267 4.120 0.006 0.000 0.307 2 V C 1.062 177.159 176.094 0.005 0.000 1.072 2 V CA 1.427 63.705 62.300 -0.038 0.000 1.148 2 V CB 0.153 31.852 31.823 -0.206 0.000 0.954 2 V HN 1.061 nan 8.190 nan 0.000 0.490 3 N N 2.392 121.114 118.700 0.037 0.000 2.776 3 N HA -0.215 4.529 4.740 0.006 0.000 0.250 3 N C 0.955 176.514 175.510 0.082 0.000 1.112 3 N CA 0.334 53.417 53.050 0.055 0.000 0.733 3 N CB -1.142 37.366 38.487 0.036 0.000 1.097 3 N HN 1.378 nan 8.380 nan 0.000 0.558 4 G N -0.522 108.350 108.800 0.119 0.000 2.168 4 G HA2 -0.388 3.575 3.960 0.006 0.000 0.263 4 G HA3 -0.388 3.575 3.960 0.006 0.000 0.263 4 G C 0.203 175.151 174.900 0.079 0.000 0.977 4 G CA 1.273 46.461 45.100 0.147 0.000 0.659 4 G HN 0.518 nan 8.290 nan 0.000 0.533 5 K N -0.203 120.232 120.400 0.059 0.000 2.399 5 K HA 0.641 4.965 4.320 0.006 0.000 0.247 5 K C 1.062 177.674 176.600 0.020 0.000 1.036 5 K CA -0.276 56.035 56.287 0.040 0.000 0.977 5 K CB 0.804 33.321 32.500 0.028 0.000 1.272 5 K HN 0.257 nan 8.250 nan 0.000 0.501 6 G N -0.022 108.780 108.800 0.003 0.000 3.075 6 G HA2 0.434 4.398 3.960 0.006 0.000 0.253 6 G HA3 0.434 4.398 3.960 0.006 0.000 0.253 6 G C -0.302 174.582 174.900 -0.026 0.000 1.353 6 G CA -1.036 44.048 45.100 -0.026 0.000 1.051 6 G HN 0.651 nan 8.290 nan 0.000 0.553 7 M N -0.148 119.421 119.600 -0.053 0.000 2.207 7 M HA 0.274 4.757 4.480 0.006 0.000 0.311 7 M C 0.098 176.412 176.300 0.022 0.000 1.127 7 M CA -0.424 54.869 55.300 -0.012 0.000 1.181 7 M CB 0.334 32.867 32.600 -0.111 0.000 1.409 7 M HN 0.377 nan 8.290 nan 0.000 0.461 8 N N 2.752 121.508 118.700 0.094 0.000 2.452 8 N HA 0.140 4.884 4.740 0.006 0.000 0.266 8 N C -1.788 173.780 175.510 0.096 0.000 1.175 8 N CA -1.485 51.628 53.050 0.105 0.000 0.945 8 N CB 0.799 39.386 38.487 0.167 0.000 1.063 8 N HN 0.499 nan 8.380 nan 0.000 0.472 9 P HA -0.078 nan 4.420 nan 0.000 0.225 9 P C -0.107 177.213 177.300 0.033 0.000 1.148 9 P CA 1.046 64.159 63.100 0.023 0.000 0.779 9 P CB 0.478 32.179 31.700 0.001 0.000 0.780 10 D N -1.739 118.692 120.400 0.052 0.000 2.339 10 D HA -0.018 4.625 4.640 0.006 0.000 0.217 10 D C 0.601 176.915 176.300 0.023 0.000 1.050 10 D CA -0.331 53.680 54.000 0.017 0.000 0.856 10 D CB -0.649 40.159 40.800 0.013 0.000 0.922 10 D HN 0.214 nan 8.370 nan 0.000 0.518 11 Y N 2.514 122.810 120.300 -0.007 0.000 2.810 11 Y HA -0.063 4.491 4.550 0.006 0.000 0.332 11 Y C 0.046 175.900 175.900 -0.077 0.000 1.243 11 Y CA 0.411 58.520 58.100 0.015 0.000 1.537 11 Y CB 0.255 38.782 38.460 0.112 0.000 1.265 11 Y HN -0.303 nan 8.280 nan 0.000 0.572 12 K N 4.374 124.145 120.400 -1.048 0.000 2.502 12 K HA 0.765 5.088 4.320 0.006 0.000 0.257 12 K C -1.501 174.322 176.600 -1.296 0.000 0.938 12 K CA -0.995 54.697 56.287 -0.992 0.000 0.819 12 K CB 1.952 34.023 32.500 -0.714 0.000 1.333 12 K HN 0.652 nan 8.250 nan 0.000 0.434 13 A N 2.108 124.450 122.820 -0.797 0.000 2.317 13 A HA 0.713 5.037 4.320 0.006 0.000 0.327 13 A C -1.465 176.016 177.584 -0.171 0.000 1.178 13 A CA -0.371 51.436 52.037 -0.382 0.000 0.817 13 A CB 0.293 19.297 19.000 0.006 0.000 1.189 13 A HN 0.549 nan 8.150 nan 0.000 0.489 14 Y N 0.299 120.796 120.300 0.329 0.000 2.598 14 Y HA 0.671 5.224 4.550 0.006 0.000 0.340 14 Y C -0.156 175.855 175.900 0.186 0.000 1.038 14 Y CA -1.325 56.938 58.100 0.271 0.000 1.100 14 Y CB 1.756 40.288 38.460 0.120 0.000 1.281 14 Y HN 0.586 nan 8.280 nan 0.000 0.488 15 L N 2.853 124.120 121.223 0.073 0.000 2.385 15 L HA 0.526 4.869 4.340 0.006 0.000 0.273 15 L C -1.078 175.732 176.870 -0.100 0.000 0.990 15 L CA -0.802 53.857 54.840 -0.302 0.000 0.821 15 L CB 1.642 43.158 42.059 -0.904 0.000 1.279 15 L HN 0.686 nan 8.230 nan 0.000 0.412 16 M N 3.346 122.898 119.600 -0.080 0.000 2.185 16 M HA 0.312 4.795 4.480 0.006 0.000 0.357 16 M C 0.443 176.764 176.300 0.037 0.000 1.260 16 M CA -0.144 55.136 55.300 -0.034 0.000 1.124 16 M CB 1.523 34.096 32.600 -0.045 0.000 1.600 16 M HN 0.712 nan 8.290 nan 0.000 0.467 17 A N 5.456 128.291 122.820 0.025 0.000 2.280 17 A HA 0.647 4.970 4.320 0.006 0.000 0.268 17 A C -2.497 175.060 177.584 -0.044 0.000 1.111 17 A CA -1.312 50.737 52.037 0.019 0.000 0.814 17 A CB -0.438 18.596 19.000 0.056 0.000 1.093 17 A HN 0.461 nan 8.150 nan 0.000 0.498 18 P HA 0.194 nan 4.420 nan 0.000 0.272 18 P C 0.526 177.829 177.300 0.005 0.000 1.240 18 P CA -0.275 62.785 63.100 -0.066 0.000 0.791 18 P CB 0.394 32.009 31.700 -0.142 0.000 0.978 19 L N -0.700 120.563 121.223 0.066 0.000 2.179 19 L HA -0.017 4.327 4.340 0.006 0.000 0.208 19 L C 1.154 178.142 176.870 0.196 0.000 1.096 19 L CA 1.304 56.258 54.840 0.190 0.000 0.779 19 L CB -0.453 41.703 42.059 0.162 0.000 0.922 19 L HN 0.348 nan 8.230 nan 0.000 0.443 20 K N 0.475 120.907 120.400 0.052 0.000 2.090 20 K HA 0.239 4.562 4.320 0.006 0.000 0.250 20 K C -0.089 176.488 176.600 -0.038 0.000 1.004 20 K CA -0.597 55.685 56.287 -0.008 0.000 0.919 20 K CB 0.805 33.272 32.500 -0.055 0.000 1.045 20 K HN -0.075 nan 8.250 nan 0.000 0.471 21 K N 1.493 121.814 120.400 -0.131 0.000 2.355 21 K HA 0.022 4.345 4.320 0.006 0.000 0.270 21 K C 1.315 177.815 176.600 -0.166 0.000 1.003 21 K CA -0.404 55.740 56.287 -0.238 0.000 0.957 21 K CB 0.357 32.525 32.500 -0.554 0.000 0.939 21 K HN 0.395 nan 8.250 nan 0.000 0.482 22 I N 3.272 123.753 120.570 -0.148 0.000 2.194 22 I HA -0.195 3.978 4.170 0.006 0.000 0.246 22 I C -0.845 174.962 176.117 -0.517 0.000 1.093 22 I CA 1.479 62.469 61.300 -0.517 0.000 1.355 22 I CB -1.967 35.330 38.000 -1.171 0.000 1.046 22 I HN 0.530 nan 8.210 nan 0.000 0.413 23 P HA -0.117 nan 4.420 nan 0.000 0.231 23 P C 1.106 178.296 177.300 -0.185 0.000 1.158 23 P CA 1.151 64.052 63.100 -0.331 0.000 0.763 23 P CB -0.070 31.538 31.700 -0.155 0.000 0.805 24 E N -1.636 118.462 120.200 -0.168 0.000 2.474 24 E HA 0.055 4.409 4.350 0.006 0.000 0.195 24 E C 1.110 177.655 176.600 -0.091 0.000 1.039 24 E CA 0.143 56.476 56.400 -0.111 0.000 0.881 24 E CB 0.282 29.919 29.700 -0.104 0.000 0.970 24 E HN 0.126 nan 8.360 nan 0.000 0.486 25 V N -0.696 119.149 119.914 -0.116 0.000 3.090 25 V HA 0.103 4.227 4.120 0.006 0.000 0.237 25 V C 0.847 176.921 176.094 -0.032 0.000 1.209 25 V CA 0.873 63.140 62.300 -0.056 0.000 1.209 25 V CB 1.516 33.303 31.823 -0.061 0.000 0.971 25 V HN 0.118 nan 8.190 nan 0.000 0.477 26 T N -0.199 114.297 114.554 -0.097 0.000 2.627 26 T HA 0.321 4.674 4.350 0.006 0.000 0.294 26 T C -1.811 172.798 174.700 -0.152 0.000 1.230 26 T CA -0.353 61.714 62.100 -0.056 0.000 1.084 26 T CB 1.289 70.193 68.868 0.060 0.000 1.693 26 T HN 0.437 nan 8.240 nan 0.000 0.465 27 N N -0.236 118.412 118.700 -0.088 0.000 2.432 27 N HA 0.218 4.962 4.740 0.006 0.000 0.292 27 N C 0.335 175.808 175.510 -0.062 0.000 1.193 27 N CA -0.763 52.219 53.050 -0.113 0.000 0.878 27 N CB 0.960 39.456 38.487 0.016 0.000 1.252 27 N HN 0.832 nan 8.380 nan 0.000 0.520 28 W N 0.251 121.612 121.300 0.100 0.000 2.374 28 W HA -0.047 4.617 4.660 0.006 0.000 0.288 28 W C 2.303 178.922 176.519 0.166 0.000 1.218 28 W CA 0.596 58.026 57.345 0.141 0.000 1.245 28 W CB 0.037 29.550 29.460 0.089 0.000 1.126 28 W HN 0.715 nan 8.180 nan 0.000 0.545 29 E N -0.049 120.339 120.200 0.314 0.000 2.051 29 E HA -0.200 4.154 4.350 0.006 0.000 0.192 29 E C 1.889 178.598 176.600 0.181 0.000 0.991 29 E CA 2.032 58.556 56.400 0.208 0.000 0.799 29 E CB -0.227 29.557 29.700 0.140 0.000 0.748 29 E HN 0.085 nan 8.360 nan 0.000 0.449 30 T N 0.761 115.419 114.554 0.173 0.000 2.788 30 T HA -0.162 4.191 4.350 0.006 0.000 0.268 30 T C 1.380 176.220 174.700 0.234 0.000 1.044 30 T CA 1.202 63.401 62.100 0.164 0.000 1.139 30 T CB -0.427 68.529 68.868 0.148 0.000 0.867 30 T HN 0.241 nan 8.240 nan 0.000 0.454 31 F N 2.140 122.162 119.950 0.120 0.000 2.134 31 F HA -0.077 4.453 4.527 0.006 0.000 0.299 31 F C 2.192 178.078 175.800 0.144 0.000 1.097 31 F CA 1.318 59.404 58.000 0.142 0.000 1.264 31 F CB -0.372 38.670 39.000 0.070 0.000 1.001 31 F HN 0.184 nan 8.300 nan 0.000 0.479 32 E N -0.017 120.220 120.200 0.061 0.000 2.110 32 E HA -0.230 4.124 4.350 0.006 0.000 0.193 32 E C 1.914 178.474 176.600 -0.067 0.000 0.988 32 E CA 1.500 57.848 56.400 -0.086 0.000 0.804 32 E CB -0.393 29.336 29.700 0.048 0.000 0.745 32 E HN 0.621 nan 8.360 nan 0.000 0.458 33 N N 0.545 119.256 118.700 0.018 0.000 2.188 33 N HA -0.134 4.609 4.740 0.006 0.000 0.184 33 N C 1.304 176.848 175.510 0.056 0.000 1.018 33 N CA 0.763 53.834 53.050 0.036 0.000 0.858 33 N CB 0.087 38.600 38.487 0.044 0.000 0.989 33 N HN 0.066 nan 8.380 nan 0.000 0.426 34 D N 1.050 121.481 120.400 0.052 0.000 2.144 34 D HA -0.086 4.558 4.640 0.006 0.000 0.199 34 D C 1.989 178.294 176.300 0.008 0.000 0.984 34 D CA 0.695 54.745 54.000 0.082 0.000 0.834 34 D CB -0.177 40.699 40.800 0.127 0.000 0.955 34 D HN 0.257 nan 8.370 nan 0.000 0.465 35 L N 0.297 121.426 121.223 -0.156 0.000 2.093 35 L HA -0.088 4.255 4.340 0.006 0.000 0.208 35 L C 2.514 179.354 176.870 -0.051 0.000 1.085 35 L CA 0.944 55.672 54.840 -0.187 0.000 0.755 35 L CB -0.215 41.625 42.059 -0.365 0.000 0.904 35 L HN -0.043 nan 8.230 nan 0.000 0.435 36 R N -0.840 119.662 120.500 0.003 0.000 2.092 36 R HA -0.207 4.137 4.340 0.006 0.000 0.231 36 R C 2.167 178.568 176.300 0.169 0.000 1.119 36 R CA 1.680 57.818 56.100 0.064 0.000 0.970 36 R CB -0.436 29.905 30.300 0.068 0.000 0.864 36 R HN 0.550 nan 8.270 nan 0.000 0.440 37 W N 1.341 122.624 121.300 -0.029 0.000 2.381 37 W HA -0.150 4.514 4.660 0.006 0.000 0.301 37 W C 1.935 178.472 176.519 0.031 0.000 1.205 37 W CA 1.068 58.411 57.345 -0.003 0.000 1.285 37 W CB -0.048 29.401 29.460 -0.019 0.000 1.133 37 W HN 0.140 nan 8.180 nan 0.000 0.521 38 A N 0.897 123.699 122.820 -0.029 0.000 1.902 38 A HA -0.263 4.061 4.320 0.006 0.000 0.217 38 A C 1.969 179.600 177.584 0.078 0.000 1.181 38 A CA 2.035 54.041 52.037 -0.052 0.000 0.623 38 A CB -0.983 17.936 19.000 -0.135 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.443 39 K N -0.442 119.984 120.400 0.044 0.000 2.097 39 K HA -0.184 4.139 4.320 0.006 0.000 0.206 39 K C 2.130 178.734 176.600 0.006 0.000 1.049 39 K CA 1.595 57.912 56.287 0.051 0.000 0.933 39 K CB -0.184 32.333 32.500 0.028 0.000 0.717 39 K HN 0.630 nan 8.250 nan 0.000 0.442 40 Q N -0.150 119.633 119.800 -0.029 0.000 2.291 40 Q HA -0.104 4.239 4.340 0.006 0.000 0.205 40 Q C 0.571 176.473 176.000 -0.164 0.000 0.970 40 Q CA 1.219 56.988 55.803 -0.057 0.000 0.876 40 Q CB 0.036 28.786 28.738 0.020 0.000 0.935 40 Q HN 0.369 nan 8.270 nan 0.000 0.455 41 N N -1.112 117.435 118.700 -0.256 0.000 2.276 41 N HA 0.143 4.887 4.740 0.006 0.000 0.212 41 N C 0.215 175.602 175.510 -0.206 0.000 1.127 41 N CA 0.483 53.369 53.050 -0.273 0.000 0.834 41 N CB 1.293 39.534 38.487 -0.409 0.000 1.014 41 N HN 0.283 nan 8.380 nan 0.000 0.491 42 G N -0.382 108.336 108.800 -0.136 0.000 2.176 42 G HA2 -0.257 3.707 3.960 0.006 0.000 0.232 42 G HA3 -0.257 3.707 3.960 0.006 0.000 0.232 42 G C -0.205 174.624 174.900 -0.118 0.000 0.986 42 G CA -0.572 44.449 45.100 -0.131 0.000 0.643 42 G HN 0.203 nan 8.290 nan 0.000 0.522 43 F N 0.133 120.113 119.950 0.050 0.000 2.427 43 F HA 0.577 5.108 4.527 0.006 0.000 0.352 43 F C 1.289 177.151 175.800 0.103 0.000 1.100 43 F CA -0.501 57.537 58.000 0.063 0.000 1.191 43 F CB 0.876 39.864 39.000 -0.020 0.000 1.128 43 F HN 0.078 nan 8.300 nan 0.000 0.533 44 Y N 2.507 122.935 120.300 0.213 0.000 2.389 44 Y HA 0.528 5.082 4.550 0.006 0.000 0.292 44 Y C 0.584 176.621 175.900 0.229 0.000 1.117 44 Y CA 0.681 58.884 58.100 0.172 0.000 1.195 44 Y CB 0.214 38.751 38.460 0.128 0.000 1.076 44 Y HN 0.505 nan 8.280 nan 0.000 0.548 45 A N -0.122 122.920 122.820 0.371 0.000 2.610 45 A HA 0.529 4.852 4.320 0.006 0.000 0.291 45 A C -1.993 175.701 177.584 0.184 0.000 1.086 45 A CA -0.642 51.496 52.037 0.168 0.000 0.677 45 A CB 0.536 19.609 19.000 0.121 0.000 1.278 45 A HN 0.185 nan 8.150 nan 0.000 0.414 46 I N 1.471 122.093 120.570 0.087 0.000 2.404 46 I HA 0.601 4.775 4.170 0.006 0.000 0.293 46 I C 0.355 176.501 176.117 0.048 0.000 0.992 46 I CA -0.180 61.173 61.300 0.089 0.000 1.149 46 I CB 1.915 40.017 38.000 0.169 0.000 1.315 46 I HN 0.874 nan 8.210 nan 0.000 0.446 47 T N 4.520 119.069 114.554 -0.008 0.000 2.909 47 T HA 0.629 4.982 4.350 0.006 0.000 0.286 47 T C -0.644 173.943 174.700 -0.189 0.000 1.002 47 T CA -0.634 61.406 62.100 -0.101 0.000 1.074 47 T CB 1.748 70.568 68.868 -0.079 0.000 0.984 47 T HN 0.476 nan 8.240 nan 0.000 0.495 48 V N 1.485 121.156 119.914 -0.405 0.000 2.851 48 V HA 0.406 4.530 4.120 0.006 0.000 0.307 48 V C -1.708 173.836 176.094 -0.916 0.000 1.129 48 V CA -0.888 61.013 62.300 -0.665 0.000 0.932 48 V CB 2.266 33.451 31.823 -1.063 0.000 1.024 48 V HN 1.097 nan 8.190 nan 0.000 0.426 49 D N 6.174 126.077 120.400 -0.828 0.000 2.312 49 D HA 0.449 5.093 4.640 0.006 0.000 0.252 49 D C -1.080 174.549 176.300 -1.118 0.000 1.150 49 D CA 0.439 53.804 54.000 -1.058 0.000 0.870 49 D CB 0.707 40.636 40.800 -1.452 0.000 1.153 49 D HN 0.345 nan 8.370 nan 0.000 0.457 50 F N 2.241 121.783 119.950 -0.680 0.000 2.347 50 F HA 0.336 4.867 4.527 0.006 0.000 0.366 50 F C -0.485 175.089 175.800 -0.378 0.000 1.107 50 F CA -1.435 56.349 58.000 -0.360 0.000 1.058 50 F CB 0.435 39.360 39.000 -0.125 0.000 1.236 50 F HN 0.315 nan 8.300 nan 0.000 0.456 51 W N 3.665 125.075 121.300 0.183 0.000 2.303 51 W HA 0.070 4.733 4.660 0.006 0.000 0.318 51 W C 1.025 177.669 176.519 0.209 0.000 1.362 51 W CA -0.560 56.843 57.345 0.096 0.000 1.234 51 W CB 0.447 29.917 29.460 0.018 0.000 1.248 51 W HN 0.665 nan 8.180 nan 0.000 0.546 52 W N 2.871 124.288 121.300 0.195 0.000 2.342 52 W HA -0.145 4.518 4.660 0.006 0.000 0.297 52 W C 1.910 178.507 176.519 0.131 0.000 1.213 52 W CA 2.050 59.473 57.345 0.130 0.000 1.251 52 W CB -0.953 28.530 29.460 0.038 0.000 1.136 52 W HN 0.482 nan 8.180 nan 0.000 0.526 53 G N -0.354 108.583 108.800 0.229 0.000 2.501 53 G HA2 -0.254 3.709 3.960 0.006 0.000 0.220 53 G HA3 -0.254 3.709 3.960 0.006 0.000 0.220 53 G C 1.189 176.137 174.900 0.080 0.000 1.114 53 G CA 1.317 46.430 45.100 0.022 0.000 0.757 53 G HN 0.240 nan 8.290 nan 0.000 0.559 54 D N -0.173 120.348 120.400 0.202 0.000 2.323 54 D HA 0.095 4.739 4.640 0.006 0.000 0.218 54 D C 2.609 179.006 176.300 0.160 0.000 0.973 54 D CA 0.288 54.390 54.000 0.171 0.000 0.890 54 D CB -0.038 40.899 40.800 0.229 0.000 1.011 54 D HN 0.295 nan 8.370 nan 0.000 0.499 55 M N -0.092 119.646 119.600 0.230 0.000 2.419 55 M HA 0.022 4.506 4.480 0.006 0.000 0.264 55 M C 0.840 177.261 176.300 0.202 0.000 1.082 55 M CA 0.924 56.314 55.300 0.151 0.000 1.119 55 M CB 0.389 33.125 32.600 0.227 0.000 1.398 55 M HN -0.169 nan 8.290 nan 0.000 0.453 56 E N 0.529 120.896 120.200 0.277 0.000 4.120 56 E HA 0.068 4.422 4.350 0.006 0.000 0.202 56 E C 0.831 177.559 176.600 0.213 0.000 1.067 56 E CA -0.088 56.453 56.400 0.235 0.000 1.424 56 E CB 0.556 30.567 29.700 0.518 0.000 1.164 56 E HN 0.152 nan 8.360 nan 0.000 0.439 57 K N 0.530 120.999 120.400 0.115 0.000 2.001 57 K HA -0.109 4.215 4.320 0.006 0.000 0.208 57 K C 1.259 177.949 176.600 0.150 0.000 1.048 57 K CA 1.370 57.716 56.287 0.098 0.000 0.932 57 K CB 0.140 32.665 32.500 0.042 0.000 0.715 57 K HN 0.215 nan 8.250 nan 0.000 0.437 58 N N 0.090 118.817 118.700 0.044 0.000 2.166 58 N HA -0.070 4.674 4.740 0.006 0.000 0.186 58 N C 0.954 176.383 175.510 -0.135 0.000 1.019 58 N CA 1.428 54.466 53.050 -0.021 0.000 0.856 58 N CB 0.082 38.530 38.487 -0.065 0.000 0.993 58 N HN 0.388 nan 8.380 nan 0.000 0.426 59 G N -0.477 108.109 108.800 -0.357 0.000 2.349 59 G HA2 0.085 4.049 3.960 0.006 0.000 0.294 59 G HA3 0.085 4.049 3.960 0.006 0.000 0.294 59 G C -1.988 172.123 174.900 -1.316 0.000 1.380 59 G CA -0.742 43.756 45.100 -1.003 0.000 0.811 59 G HN -0.006 nan 8.290 nan 0.000 0.519 60 D N 0.433 119.765 120.400 -1.781 0.000 2.487 60 D HA 0.319 4.963 4.640 0.006 0.000 0.243 60 D C 0.989 176.875 176.300 -0.691 0.000 1.154 60 D CA 1.065 54.274 54.000 -1.318 0.000 0.876 60 D CB 0.529 40.762 40.800 -0.945 0.000 1.161 60 D HN 0.452 nan 8.370 nan 0.000 0.478 61 Q N 1.316 120.726 119.800 -0.649 0.000 2.362 61 Q HA -0.256 4.087 4.340 0.006 0.000 0.220 61 Q C -0.530 175.030 176.000 -0.734 0.000 0.713 61 Q CA 0.940 56.332 55.803 -0.685 0.000 1.345 61 Q CB -1.850 26.745 28.738 -0.237 0.000 1.570 61 Q HN 0.768 nan 8.270 nan 0.000 0.701 62 Q N 0.268 119.644 119.800 -0.706 0.000 2.655 62 Q HA 0.381 4.725 4.340 0.006 0.000 0.228 62 Q C -0.537 175.234 176.000 -0.382 0.000 1.186 62 Q CA -0.233 55.325 55.803 -0.408 0.000 1.004 62 Q CB 0.206 28.766 28.738 -0.297 0.000 1.242 62 Q HN 0.039 nan 8.270 nan 0.000 0.558 63 F N 0.654 120.572 119.950 -0.054 0.000 2.371 63 F HA 0.293 4.824 4.527 0.006 0.000 0.329 63 F C 0.556 176.201 175.800 -0.258 0.000 1.107 63 F CA -0.838 57.038 58.000 -0.207 0.000 1.137 63 F CB 0.877 39.737 39.000 -0.233 0.000 1.214 63 F HN 0.225 nan 8.300 nan 0.000 0.536 64 D N 1.047 121.308 120.400 -0.232 0.000 2.375 64 D HA 0.266 4.909 4.640 0.006 0.000 0.241 64 D C -0.946 175.206 176.300 -0.247 0.000 1.361 64 D CA -0.299 53.618 54.000 -0.138 0.000 0.995 64 D CB 0.124 40.912 40.800 -0.020 0.000 1.312 64 D HN 0.240 nan 8.370 nan 0.000 0.576 65 F N 1.578 121.600 119.950 0.120 0.000 2.647 65 F HA 0.127 4.658 4.527 0.006 0.000 0.300 65 F C 2.334 178.124 175.800 -0.017 0.000 1.106 65 F CA -0.097 57.919 58.000 0.027 0.000 1.313 65 F CB 0.161 39.131 39.000 -0.049 0.000 1.007 65 F HN 0.328 nan 8.300 nan 0.000 0.536 66 S N -0.482 115.317 115.700 0.164 0.000 2.370 66 S HA -0.324 4.150 4.470 0.006 0.000 0.226 66 S C 2.043 176.714 174.600 0.118 0.000 1.033 66 S CA 1.357 59.631 58.200 0.123 0.000 1.011 66 S CB -1.042 62.232 63.200 0.123 0.000 0.852 66 S HN 0.498 nan 8.310 nan 0.000 0.457 67 Y N 2.774 123.119 120.300 0.075 0.000 2.200 67 Y HA 0.155 4.708 4.550 0.006 0.000 0.290 67 Y C 2.649 178.587 175.900 0.064 0.000 1.137 67 Y CA 0.692 58.869 58.100 0.129 0.000 1.163 67 Y CB -1.049 37.522 38.460 0.186 0.000 0.988 67 Y HN 0.318 nan 8.280 nan 0.000 0.518 68 A N 0.262 122.910 122.820 -0.287 0.000 1.902 68 A HA -0.243 4.080 4.320 0.006 0.000 0.217 68 A C 2.107 179.402 177.584 -0.482 0.000 1.181 68 A CA 1.976 53.548 52.037 -0.775 0.000 0.623 68 A CB -0.701 17.656 19.000 -1.072 0.000 0.818 68 A HN 0.677 nan 8.150 nan 0.000 0.443 69 Q N -1.332 118.268 119.800 -0.334 0.000 2.079 69 Q HA -0.178 4.165 4.340 0.006 0.000 0.200 69 Q C 2.357 178.093 176.000 -0.440 0.000 0.974 69 Q CA 1.509 57.087 55.803 -0.375 0.000 0.840 69 Q CB -0.187 28.497 28.738 -0.090 0.000 0.898 69 Q HN 0.535 nan 8.270 nan 0.000 0.430 70 R N 0.627 120.927 120.500 -0.333 0.000 2.096 70 R HA -0.144 4.200 4.340 0.006 0.000 0.235 70 R C 1.765 177.661 176.300 -0.673 0.000 1.127 70 R CA 1.257 57.073 56.100 -0.475 0.000 0.968 70 R CB -0.661 29.404 30.300 -0.392 0.000 0.861 70 R HN 0.254 nan 8.270 nan 0.000 0.440 71 F N 0.441 120.000 119.950 -0.651 0.000 2.102 71 F HA -0.031 4.500 4.527 0.006 0.000 0.298 71 F C 2.008 177.655 175.800 -0.256 0.000 1.105 71 F CA 1.636 59.406 58.000 -0.383 0.000 1.239 71 F CB -0.684 38.170 39.000 -0.244 0.000 0.991 71 F HN 0.123 nan 8.300 nan 0.000 0.474 72 A N -0.310 122.443 122.820 -0.112 0.000 1.933 72 A HA -0.265 4.059 4.320 0.006 0.000 0.218 72 A C 2.077 179.428 177.584 -0.388 0.000 1.175 72 A CA 1.803 53.658 52.037 -0.303 0.000 0.628 72 A CB -0.965 17.544 19.000 -0.818 0.000 0.814 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 Q N 0.165 119.676 119.800 -0.482 0.000 2.050 73 Q HA -0.110 4.234 4.340 0.006 0.000 0.202 73 Q C 2.226 178.125 176.000 -0.169 0.000 0.980 73 Q CA 2.320 57.999 55.803 -0.207 0.000 0.840 73 Q CB -0.554 28.062 28.738 -0.203 0.000 0.898 73 Q HN 0.522 nan 8.270 nan 0.000 0.424 74 S N -1.066 114.477 115.700 -0.263 0.000 2.402 74 S HA -0.074 4.400 4.470 0.006 0.000 0.229 74 S C 1.828 176.377 174.600 -0.085 0.000 1.021 74 S CA 0.984 59.112 58.200 -0.120 0.000 0.974 74 S CB -0.201 63.024 63.200 0.041 0.000 0.800 74 S HN 0.265 nan 8.310 nan 0.000 0.484 75 V N 2.022 121.865 119.914 -0.119 0.000 2.343 75 V HA -0.183 3.940 4.120 0.006 0.000 0.247 75 V C 2.394 178.452 176.094 -0.059 0.000 1.051 75 V CA 1.783 64.023 62.300 -0.100 0.000 1.036 75 V CB -0.501 31.306 31.823 -0.027 0.000 0.654 75 V HN 0.455 nan 8.190 nan 0.000 0.451 76 K N 0.307 120.691 120.400 -0.026 0.000 2.026 76 K HA -0.230 4.094 4.320 0.006 0.000 0.208 76 K C 2.020 178.615 176.600 -0.008 0.000 1.048 76 K CA 1.909 58.204 56.287 0.012 0.000 0.929 76 K CB -0.221 32.327 32.500 0.081 0.000 0.713 76 K HN 0.430 nan 8.250 nan 0.000 0.439 77 N N 0.795 119.483 118.700 -0.020 0.000 2.149 77 N HA -0.161 4.582 4.740 0.006 0.000 0.188 77 N C 1.463 176.958 175.510 -0.024 0.000 1.019 77 N CA 1.485 54.525 53.050 -0.017 0.000 0.857 77 N CB -0.354 38.123 38.487 -0.017 0.000 0.997 77 N HN 0.330 nan 8.380 nan 0.000 0.426 78 A N -0.145 122.646 122.820 -0.049 0.000 2.238 78 A HA 0.374 4.698 4.320 0.006 0.000 0.208 78 A C 1.438 178.993 177.584 -0.048 0.000 1.177 78 A CA 0.762 52.763 52.037 -0.060 0.000 0.804 78 A CB -0.489 18.437 19.000 -0.123 0.000 0.823 78 A HN 0.327 nan 8.150 nan 0.000 0.482 79 G N -1.514 107.262 108.800 -0.040 0.000 2.176 79 G HA2 -0.237 3.726 3.960 0.006 0.000 0.252 79 G HA3 -0.237 3.726 3.960 0.006 0.000 0.252 79 G C 0.153 175.017 174.900 -0.061 0.000 1.024 79 G CA 0.776 45.854 45.100 -0.036 0.000 0.755 79 G HN 0.300 nan 8.290 nan 0.000 0.507 80 M N -1.263 118.290 119.600 -0.078 0.000 2.823 80 M HA 0.612 5.095 4.480 0.006 0.000 0.282 80 M C 0.421 176.647 176.300 -0.123 0.000 1.177 80 M CA -0.405 54.828 55.300 -0.111 0.000 0.871 80 M CB 1.366 33.904 32.600 -0.103 0.000 1.595 80 M HN -0.019 nan 8.290 nan 0.000 0.524 81 K N 1.326 121.623 120.400 -0.172 0.000 2.350 81 K HA 0.738 5.061 4.320 0.006 0.000 0.241 81 K C -0.782 175.783 176.600 -0.059 0.000 0.994 81 K CA -0.525 55.671 56.287 -0.153 0.000 0.839 81 K CB 2.375 34.681 32.500 -0.324 0.000 1.244 81 K HN 0.797 nan 8.250 nan 0.000 0.443 82 M N -0.528 119.061 119.600 -0.019 0.000 2.619 82 M HA 0.608 5.092 4.480 0.006 0.000 0.297 82 M C -1.089 175.171 176.300 -0.066 0.000 1.229 82 M CA -0.849 54.466 55.300 0.025 0.000 0.860 82 M CB 1.923 34.620 32.600 0.162 0.000 1.741 82 M HN 0.384 nan 8.290 nan 0.000 0.462 83 I N 3.202 123.706 120.570 -0.110 0.000 2.495 83 I HA 0.400 4.573 4.170 0.006 0.000 0.277 83 I C -2.396 173.598 176.117 -0.205 0.000 1.045 83 I CA -1.782 59.403 61.300 -0.191 0.000 1.135 83 I CB 1.875 39.725 38.000 -0.251 0.000 1.241 83 I HN 0.471 nan 8.210 nan 0.000 0.469 84 P HA 0.291 nan 4.420 nan 0.000 0.275 84 P C -0.629 176.487 177.300 -0.306 0.000 1.227 84 P CA -0.047 62.877 63.100 -0.294 0.000 0.781 84 P CB 1.517 33.240 31.700 0.039 0.000 0.906 85 I N 3.755 124.084 120.570 -0.402 0.000 2.362 85 I HA 0.320 4.493 4.170 0.006 0.000 0.289 85 I C 0.745 176.637 176.117 -0.375 0.000 0.994 85 I CA -0.873 60.241 61.300 -0.309 0.000 1.158 85 I CB 1.275 39.064 38.000 -0.351 0.000 1.315 85 I HN 0.130 nan 8.210 nan 0.000 0.451 86 I N 5.634 126.000 120.570 -0.340 0.000 2.243 86 I HA 0.076 4.250 4.170 0.006 0.000 0.297 86 I C 0.299 176.289 176.117 -0.213 0.000 1.161 86 I CA 0.119 61.216 61.300 -0.337 0.000 1.298 86 I CB 0.002 37.768 38.000 -0.390 0.000 1.475 86 I HN 0.536 nan 8.210 nan 0.000 0.561 87 S N 3.460 119.007 115.700 -0.255 0.000 3.065 87 S HA 0.035 4.508 4.470 0.006 0.000 0.311 87 S C 1.332 175.914 174.600 -0.031 0.000 1.204 87 S CA -0.419 57.647 58.200 -0.223 0.000 1.040 87 S CB -0.235 62.506 63.200 -0.765 0.000 1.436 87 S HN 0.714 nan 8.310 nan 0.000 0.532 88 T N 0.014 114.592 114.554 0.041 0.000 3.324 88 T HA 0.073 4.426 4.350 0.006 0.000 0.250 88 T C 0.438 175.366 174.700 0.380 0.000 1.059 88 T CA -0.390 61.767 62.100 0.096 0.000 0.951 88 T CB -0.550 68.010 68.868 -0.513 0.000 1.030 88 T HN 0.745 nan 8.240 nan 0.000 0.576 89 H N -1.034 118.233 119.070 0.329 0.000 2.797 89 H HA 0.515 5.074 4.556 0.006 0.000 0.362 89 H C -0.745 174.794 175.328 0.352 0.000 1.183 89 H CA -1.138 55.105 56.048 0.325 0.000 1.197 89 H CB 1.267 31.184 29.762 0.258 0.000 1.835 89 H HN 0.227 nan 8.280 nan 0.000 0.567 90 Q N 0.807 120.774 119.800 0.278 0.000 2.314 90 Q HA 0.275 4.619 4.340 0.006 0.000 0.258 90 Q C -0.926 175.051 176.000 -0.040 0.000 0.954 90 Q CA -0.536 55.311 55.803 0.073 0.000 0.890 90 Q CB 0.834 29.624 28.738 0.087 0.000 1.210 90 Q HN 0.587 nan 8.270 nan 0.000 0.410 91 c N 3.986 122.312 118.600 -0.457 0.000 2.307 91 c HA 0.866 5.440 4.570 0.006 0.000 0.340 91 c C 0.146 174.038 174.090 -0.331 0.000 1.275 91 c CA 1.088 57.029 56.329 -0.646 0.000 1.811 91 c CB -0.813 40.725 42.510 -1.619 0.000 2.372 91 c HN 0.994 nan 8.230 nan 0.000 0.531 92 G N 3.739 112.445 108.800 -0.157 0.000 2.841 92 G HA2 0.471 4.434 3.960 0.006 0.000 0.684 92 G HA3 0.471 4.434 3.960 0.006 0.000 0.684 92 G C 0.421 175.294 174.900 -0.044 0.000 1.273 92 G CA 0.237 45.275 45.100 -0.104 0.000 0.811 92 G HN 2.334 nan 8.290 nan 0.000 0.631 93 G N 0.476 109.260 108.800 -0.027 0.000 2.254 93 G HA2 -0.221 3.743 3.960 0.006 0.000 0.225 93 G HA3 -0.221 3.743 3.960 0.006 0.000 0.225 93 G C 0.294 175.200 174.900 0.010 0.000 1.003 93 G CA 0.745 45.839 45.100 -0.010 0.000 0.622 93 G HN 1.360 nan 8.290 nan 0.000 0.507 94 N N -0.619 118.095 118.700 0.024 0.000 2.472 94 N HA 0.536 5.280 4.740 0.006 0.000 0.289 94 N C 0.056 175.592 175.510 0.045 0.000 1.156 94 N CA -0.242 52.837 53.050 0.048 0.000 0.940 94 N CB 2.660 41.187 38.487 0.067 0.000 1.200 94 N HN 0.290 nan 8.380 nan 0.000 0.511 95 V N 1.734 121.681 119.914 0.055 0.000 2.625 95 V HA 0.116 4.239 4.120 0.006 0.000 0.305 95 V C 1.256 177.366 176.094 0.027 0.000 1.055 95 V CA 1.969 64.285 62.300 0.027 0.000 1.209 95 V CB -0.572 31.259 31.823 0.012 0.000 0.877 95 V HN 0.955 nan 8.190 nan 0.000 0.489 96 G N 4.527 113.335 108.800 0.013 0.000 2.225 96 G HA2 -0.223 3.741 3.960 0.006 0.000 0.254 96 G HA3 -0.223 3.741 3.960 0.006 0.000 0.254 96 G C -0.047 174.867 174.900 0.023 0.000 0.988 96 G CA 0.234 45.345 45.100 0.018 0.000 0.625 96 G HN 0.822 nan 8.290 nan 0.000 0.527 97 D N 0.979 121.392 120.400 0.021 0.000 2.450 97 D HA 0.455 5.099 4.640 0.006 0.000 0.247 97 D C 0.076 176.367 176.300 -0.014 0.000 1.162 97 D CA 0.544 54.549 54.000 0.008 0.000 0.879 97 D CB 1.234 42.031 40.800 -0.005 0.000 1.163 97 D HN 0.315 nan 8.370 nan 0.000 0.472 98 D N 1.647 122.034 120.400 -0.021 0.000 2.552 98 D HA 0.297 4.941 4.640 0.006 0.000 0.285 98 D C -1.180 175.082 176.300 -0.064 0.000 1.206 98 D CA -0.472 53.509 54.000 -0.032 0.000 0.826 98 D CB -0.239 40.556 40.800 -0.009 0.000 1.179 98 D HN 0.459 nan 8.370 nan 0.000 0.508 99 c N 0.308 118.843 118.600 -0.108 0.000 3.211 99 c HA 0.650 5.223 4.570 0.006 0.000 0.350 99 c C -1.211 172.757 174.090 -0.204 0.000 1.413 99 c CA -1.208 55.014 56.329 -0.178 0.000 1.203 99 c CB 1.167 43.513 42.510 -0.273 0.000 1.506 99 c HN 0.490 nan 8.230 nan 0.000 0.448 100 N N -0.283 118.264 118.700 -0.254 0.000 2.751 100 N HA 0.503 5.247 4.740 0.006 0.000 0.238 100 N C -1.697 173.648 175.510 -0.275 0.000 1.351 100 N CA -0.110 52.806 53.050 -0.222 0.000 0.751 100 N CB 1.304 39.705 38.487 -0.145 0.000 1.342 100 N HN 0.681 nan 8.380 nan 0.000 0.540 101 V N 3.681 123.359 119.914 -0.393 0.000 2.380 101 V HA 0.418 4.542 4.120 0.006 0.000 0.268 101 V C -2.071 173.860 176.094 -0.272 0.000 1.008 101 V CA -1.115 60.950 62.300 -0.392 0.000 0.823 101 V CB 0.821 32.222 31.823 -0.703 0.000 1.053 101 V HN 0.479 nan 8.190 nan 0.000 0.446 102 P HA 0.358 nan 4.420 nan 0.000 0.274 102 P C 0.195 177.454 177.300 -0.068 0.000 1.256 102 P CA -0.289 62.774 63.100 -0.061 0.000 0.795 102 P CB 1.495 33.181 31.700 -0.023 0.000 1.038 103 I N -2.788 117.756 120.570 -0.044 0.000 2.945 103 I HA 0.341 4.515 4.170 0.006 0.000 0.292 103 I C -2.317 173.503 176.117 -0.496 0.000 1.093 103 I CA -2.794 58.353 61.300 -0.254 0.000 1.336 103 I CB -0.919 36.936 38.000 -0.241 0.000 1.435 103 I HN 0.080 nan 8.210 nan 0.000 0.593 104 P HA -0.078 nan 4.420 nan 0.000 0.257 104 P C 0.693 177.456 177.300 -0.896 0.000 1.162 104 P CA 0.499 63.017 63.100 -0.969 0.000 0.762 104 P CB 0.520 31.254 31.700 -1.610 0.000 0.753 105 S N 4.288 119.756 115.700 -0.387 0.000 2.400 105 S HA -0.179 4.294 4.470 0.006 0.000 0.232 105 S C 1.668 176.204 174.600 -0.106 0.000 1.025 105 S CA 0.720 58.864 58.200 -0.093 0.000 0.993 105 S CB -1.121 62.102 63.200 0.038 0.000 0.808 105 S HN 0.683 nan 8.310 nan 0.000 0.478 106 W N 1.202 122.431 121.300 -0.118 0.000 2.425 106 W HA 0.097 4.761 4.660 0.006 0.000 0.277 106 W C 1.837 178.268 176.519 -0.147 0.000 1.231 106 W CA 0.453 57.739 57.345 -0.099 0.000 1.248 106 W CB -1.122 28.270 29.460 -0.113 0.000 1.117 106 W HN 0.270 nan 8.180 nan 0.000 0.568 107 V N 1.822 121.138 119.914 -0.996 0.000 2.469 107 V HA -0.284 3.839 4.120 0.006 0.000 0.251 107 V C 1.961 177.795 176.094 -0.434 0.000 1.064 107 V CA 2.212 63.976 62.300 -0.893 0.000 1.066 107 V CB -0.724 30.258 31.823 -1.401 0.000 0.667 107 V HN 0.279 nan 8.190 nan 0.000 0.461 108 W N -0.066 121.146 121.300 -0.147 0.000 2.525 108 W HA -0.047 4.617 4.660 0.006 0.000 0.259 108 W C 2.010 178.541 176.519 0.020 0.000 1.253 108 W CA 0.587 57.910 57.345 -0.036 0.000 1.262 108 W CB -0.397 29.040 29.460 -0.038 0.000 1.122 108 W HN 0.288 nan 8.180 nan 0.000 0.607 109 N N 0.157 118.985 118.700 0.213 0.000 2.336 109 N HA -0.040 4.704 4.740 0.006 0.000 0.189 109 N C 1.155 176.748 175.510 0.137 0.000 1.113 109 N CA 0.558 53.712 53.050 0.174 0.000 0.858 109 N CB -0.098 38.486 38.487 0.163 0.000 0.970 109 N HN 0.450 nan 8.380 nan 0.000 0.471 110 Q N 0.020 119.896 119.800 0.126 0.000 2.482 110 Q HA 0.085 4.428 4.340 0.006 0.000 0.209 110 Q C -0.255 175.782 176.000 0.061 0.000 0.961 110 Q CA 0.764 56.627 55.803 0.099 0.000 0.945 110 Q CB 0.427 29.228 28.738 0.106 0.000 1.012 110 Q HN 0.071 nan 8.270 nan 0.000 0.515 111 K N -1.147 119.293 120.400 0.066 0.000 2.502 111 K HA 0.296 4.620 4.320 0.006 0.000 0.257 111 K C -0.132 176.499 176.600 0.052 0.000 0.938 111 K CA -0.347 55.956 56.287 0.028 0.000 0.819 111 K CB 2.032 34.514 32.500 -0.029 0.000 1.333 111 K HN -0.261 nan 8.250 nan 0.000 0.434 112 S N 0.283 116.002 115.700 0.032 0.000 2.492 112 S HA -0.042 4.431 4.470 0.006 0.000 0.218 112 S C 0.474 175.099 174.600 0.042 0.000 1.016 112 S CA 0.332 58.560 58.200 0.047 0.000 0.916 112 S CB 0.069 63.294 63.200 0.041 0.000 0.791 112 S HN 0.731 nan 8.310 nan 0.000 0.513 113 D N 2.041 122.442 120.400 0.001 0.000 2.453 113 D HA 0.141 4.785 4.640 0.006 0.000 0.282 113 D C -0.130 176.133 176.300 -0.062 0.000 1.222 113 D CA -0.320 53.672 54.000 -0.014 0.000 1.079 113 D CB -0.015 40.764 40.800 -0.036 0.000 1.128 113 D HN 0.092 nan 8.370 nan 0.000 0.568 114 D N -2.262 118.049 120.400 -0.147 0.000 2.559 114 D HA 0.060 4.704 4.640 0.006 0.000 0.234 114 D C 0.917 176.867 176.300 -0.583 0.000 1.226 114 D CA -0.210 53.518 54.000 -0.453 0.000 0.830 114 D CB -0.305 40.306 40.800 -0.315 0.000 1.028 114 D HN 0.230 nan 8.370 nan 0.000 0.492 115 S N -0.389 114.997 115.700 -0.523 0.000 2.453 115 S HA -0.101 4.372 4.470 0.006 0.000 0.231 115 S C 1.614 175.919 174.600 -0.492 0.000 1.005 115 S CA 0.179 57.907 58.200 -0.786 0.000 0.949 115 S CB -0.242 62.036 63.200 -1.536 0.000 0.774 115 S HN 0.167 nan 8.310 nan 0.000 0.510 116 L N 0.675 121.700 121.223 -0.330 0.000 2.240 116 L HA 0.287 4.631 4.340 0.006 0.000 0.211 116 L C 0.902 177.831 176.870 0.098 0.000 1.106 116 L CA 0.590 55.406 54.840 -0.041 0.000 0.793 116 L CB -0.900 41.315 42.059 0.259 0.000 0.927 116 L HN 0.644 nan 8.230 nan 0.000 0.446 117 Y N -4.062 116.253 120.300 0.026 0.000 2.772 117 Y HA 0.686 5.239 4.550 0.006 0.000 0.324 117 Y C -0.419 175.370 175.900 -0.184 0.000 1.169 117 Y CA -2.430 55.646 58.100 -0.039 0.000 1.198 117 Y CB 0.119 38.551 38.460 -0.047 0.000 1.402 117 Y HN -0.229 nan 8.280 nan 0.000 0.577 118 F N 0.197 120.393 119.950 0.410 0.000 2.483 118 F HA 0.670 5.201 4.527 0.006 0.000 0.329 118 F C -0.125 175.884 175.800 0.349 0.000 1.064 118 F CA -0.978 57.212 58.000 0.316 0.000 0.986 118 F CB 2.035 41.192 39.000 0.261 0.000 1.218 118 F HN 0.351 nan 8.300 nan 0.000 0.484 119 K N 0.930 121.633 120.400 0.504 0.000 2.535 119 K HA 0.438 4.762 4.320 0.006 0.000 0.250 119 K C -0.682 176.155 176.600 0.394 0.000 0.948 119 K CA -0.518 56.003 56.287 0.389 0.000 0.796 119 K CB 1.627 34.345 32.500 0.364 0.000 1.216 119 K HN 0.795 nan 8.250 nan 0.000 0.432 120 S N 1.912 117.763 115.700 0.252 0.000 2.661 120 S HA 0.147 4.621 4.470 0.006 0.000 0.265 120 S C 0.957 175.491 174.600 -0.109 0.000 1.225 120 S CA -0.289 58.014 58.200 0.172 0.000 0.986 120 S CB 1.049 64.297 63.200 0.079 0.000 1.008 120 S HN 0.720 nan 8.310 nan 0.000 0.565 121 E N 0.395 120.372 120.200 -0.372 0.000 2.147 121 E HA -0.163 4.190 4.350 0.006 0.000 0.199 121 E C 1.533 177.862 176.600 -0.453 0.000 1.005 121 E CA 1.821 57.719 56.400 -0.837 0.000 0.810 121 E CB -0.479 28.984 29.700 -0.395 0.000 0.736 121 E HN 0.910 nan 8.360 nan 0.000 0.460 122 T N -3.817 110.613 114.554 -0.206 0.000 3.105 122 T HA 0.399 4.752 4.350 0.006 0.000 0.253 122 T C 1.257 175.924 174.700 -0.055 0.000 1.047 122 T CA 0.200 62.234 62.100 -0.111 0.000 0.944 122 T CB 0.991 69.820 68.868 -0.064 0.000 1.016 122 T HN 0.279 nan 8.240 nan 0.000 0.544 123 G N 1.149 109.929 108.800 -0.034 0.000 2.176 123 G HA2 -0.231 3.732 3.960 0.006 0.000 0.232 123 G HA3 -0.231 3.732 3.960 0.006 0.000 0.232 123 G C 0.153 175.080 174.900 0.045 0.000 0.986 123 G CA -0.129 44.987 45.100 0.027 0.000 0.643 123 G HN 0.662 nan 8.290 nan 0.000 0.522 124 T N 1.550 116.125 114.554 0.036 0.000 2.817 124 T HA 0.428 4.782 4.350 0.006 0.000 0.295 124 T C 0.631 175.374 174.700 0.072 0.000 0.958 124 T CA 0.069 62.190 62.100 0.034 0.000 1.157 124 T CB 2.096 70.979 68.868 0.025 0.000 0.898 124 T HN 0.404 nan 8.240 nan 0.000 0.536 125 V N 5.326 125.257 119.914 0.028 0.000 2.465 125 V HA 0.318 4.442 4.120 0.006 0.000 0.279 125 V C 0.491 176.590 176.094 0.008 0.000 1.045 125 V CA -0.756 61.556 62.300 0.020 0.000 0.938 125 V CB 1.223 32.944 31.823 -0.169 0.000 0.986 125 V HN 0.805 nan 8.190 nan 0.000 0.467 126 N N 4.116 122.894 118.700 0.130 0.000 2.314 126 N HA 0.420 5.164 4.740 0.006 0.000 0.294 126 N C -0.454 175.178 175.510 0.203 0.000 1.029 126 N CA -0.579 52.551 53.050 0.133 0.000 0.845 126 N CB 2.037 40.613 38.487 0.148 0.000 1.321 126 N HN 0.618 nan 8.380 nan 0.000 0.481 127 K N 2.299 122.743 120.400 0.074 0.000 2.792 127 K HA 0.191 4.515 4.320 0.006 0.000 0.207 127 K C 0.283 177.087 176.600 0.341 0.000 1.103 127 K CA -0.089 56.245 56.287 0.078 0.000 1.048 127 K CB 0.879 33.067 32.500 -0.519 0.000 0.777 127 K HN 0.561 nan 8.250 nan 0.000 0.468 128 E N 0.546 120.926 120.200 0.300 0.000 2.274 128 E HA -0.070 4.284 4.350 0.006 0.000 0.194 128 E C 0.589 177.421 176.600 0.387 0.000 0.996 128 E CA 0.811 57.376 56.400 0.275 0.000 0.840 128 E CB 0.396 30.196 29.700 0.167 0.000 0.772 128 E HN 0.054 nan 8.360 nan 0.000 0.491 129 T N -0.788 114.071 114.554 0.508 0.000 2.786 129 T HA 0.309 4.662 4.350 0.006 0.000 0.316 129 T C -1.774 173.264 174.700 0.563 0.000 1.503 129 T CA -0.879 61.524 62.100 0.506 0.000 1.019 129 T CB 0.930 70.057 68.868 0.431 0.000 1.415 129 T HN -0.175 nan 8.240 nan 0.000 0.496 130 L N 3.811 125.265 121.223 0.386 0.000 2.416 130 L HA 0.385 4.729 4.340 0.006 0.000 0.272 130 L C 0.950 177.848 176.870 0.047 0.000 1.161 130 L CA -0.016 54.944 54.840 0.201 0.000 0.845 130 L CB 0.333 42.461 42.059 0.116 0.000 1.119 130 L HN 0.618 nan 8.230 nan 0.000 0.464 131 N N 6.104 124.655 118.700 -0.249 0.000 2.452 131 N HA 0.033 4.777 4.740 0.006 0.000 0.266 131 N C -1.693 173.636 175.510 -0.302 0.000 1.209 131 N CA -1.082 51.599 53.050 -0.614 0.000 0.929 131 N CB 1.192 39.243 38.487 -0.727 0.000 1.063 131 N HN 0.367 nan 8.380 nan 0.000 0.472 132 P HA -0.153 nan 4.420 nan 0.000 0.226 132 P C 1.470 178.659 177.300 -0.185 0.000 1.146 132 P CA 0.353 63.183 63.100 -0.450 0.000 0.773 132 P CB 0.469 31.727 31.700 -0.736 0.000 0.772 133 L N 0.247 121.418 121.223 -0.088 0.000 2.141 133 L HA 0.010 4.354 4.340 0.006 0.000 0.209 133 L C 1.851 178.835 176.870 0.191 0.000 1.094 133 L CA 1.122 56.021 54.840 0.098 0.000 0.763 133 L CB -1.570 40.638 42.059 0.248 0.000 0.908 133 L HN -0.112 nan 8.230 nan 0.000 0.437 134 A N -1.204 121.639 122.820 0.038 0.000 3.077 134 A HA 0.215 4.539 4.320 0.006 0.000 0.255 134 A C 1.724 179.287 177.584 -0.035 0.000 1.728 134 A CA 0.540 52.559 52.037 -0.030 0.000 1.383 134 A CB -0.852 18.050 19.000 -0.163 0.000 1.097 134 A HN 0.466 nan 8.150 nan 0.000 0.634 135 S N 0.776 116.487 115.700 0.018 0.000 2.419 135 S HA -0.221 4.253 4.470 0.006 0.000 0.235 135 S C 1.454 176.037 174.600 -0.027 0.000 1.019 135 S CA 1.289 59.484 58.200 -0.009 0.000 0.982 135 S CB -0.304 62.913 63.200 0.030 0.000 0.789 135 S HN 0.777 nan 8.310 nan 0.000 0.490 136 D N 1.816 122.215 120.400 -0.002 0.000 2.123 136 D HA -0.071 4.573 4.640 0.006 0.000 0.200 136 D C 1.975 178.262 176.300 -0.022 0.000 0.976 136 D CA 0.968 54.967 54.000 -0.002 0.000 0.831 136 D CB -0.780 40.032 40.800 0.020 0.000 0.974 136 D HN 0.424 nan 8.370 nan 0.000 0.469 137 V N 1.139 121.031 119.914 -0.038 0.000 2.379 137 V HA -0.155 3.969 4.120 0.006 0.000 0.245 137 V C 2.783 178.838 176.094 -0.066 0.000 1.044 137 V CA 0.973 63.257 62.300 -0.027 0.000 1.036 137 V CB -0.394 31.407 31.823 -0.036 0.000 0.664 137 V HN 0.162 nan 8.190 nan 0.000 0.453 138 I N -0.020 120.446 120.570 -0.173 0.000 2.179 138 I HA -0.286 3.887 4.170 0.006 0.000 0.242 138 I C 2.734 178.648 176.117 -0.338 0.000 1.088 138 I CA 1.941 62.985 61.300 -0.426 0.000 1.357 138 I CB -0.450 37.250 38.000 -0.500 0.000 1.051 138 I HN 0.253 nan 8.210 nan 0.000 0.409 139 R N 1.560 121.950 120.500 -0.183 0.000 2.091 139 R HA -0.252 4.091 4.340 0.006 0.000 0.238 139 R C 2.326 178.586 176.300 -0.067 0.000 1.136 139 R CA 2.005 58.035 56.100 -0.117 0.000 0.959 139 R CB -0.184 30.080 30.300 -0.060 0.000 0.856 139 R HN 0.252 nan 8.270 nan 0.000 0.437 140 K N -0.074 120.312 120.400 -0.022 0.000 1.991 140 K HA -0.139 4.185 4.320 0.006 0.000 0.207 140 K C 1.870 178.518 176.600 0.081 0.000 1.045 140 K CA 1.550 57.859 56.287 0.037 0.000 0.937 140 K CB -0.000 32.539 32.500 0.066 0.000 0.720 140 K HN 0.103 nan 8.250 nan 0.000 0.438 141 E N 0.207 120.483 120.200 0.127 0.000 2.051 141 E HA -0.195 4.159 4.350 0.006 0.000 0.192 141 E C 2.160 178.814 176.600 0.090 0.000 0.991 141 E CA 1.374 57.918 56.400 0.240 0.000 0.799 141 E CB -0.534 29.401 29.700 0.391 0.000 0.748 141 E HN 0.416 nan 8.360 nan 0.000 0.449 142 Y N 0.736 120.810 120.300 -0.377 0.000 2.242 142 Y HA -0.014 4.539 4.550 0.006 0.000 0.291 142 Y C 2.548 177.977 175.900 -0.784 0.000 1.137 142 Y CA 0.847 58.481 58.100 -0.776 0.000 1.181 142 Y CB -1.166 36.781 38.460 -0.856 0.000 0.989 142 Y HN 0.098 nan 8.280 nan 0.000 0.527 143 G N -0.185 108.471 108.800 -0.240 0.000 2.446 143 G HA2 -0.243 3.721 3.960 0.006 0.000 0.217 143 G HA3 -0.243 3.721 3.960 0.006 0.000 0.217 143 G C 1.547 176.421 174.900 -0.044 0.000 1.168 143 G CA 1.064 46.077 45.100 -0.145 0.000 0.771 143 G HN 0.425 nan 8.290 nan 0.000 0.551 144 E N -0.317 119.911 120.200 0.047 0.000 2.072 144 E HA -0.057 4.297 4.350 0.006 0.000 0.191 144 E C 2.399 179.103 176.600 0.174 0.000 0.985 144 E CA 0.619 57.122 56.400 0.171 0.000 0.801 144 E CB -0.173 29.712 29.700 0.309 0.000 0.750 144 E HN 0.326 nan 8.360 nan 0.000 0.452 145 L N 0.582 121.892 121.223 0.146 0.000 2.017 145 L HA -0.201 4.143 4.340 0.006 0.000 0.208 145 L C 2.097 179.080 176.870 0.188 0.000 1.073 145 L CA 1.738 56.657 54.840 0.131 0.000 0.745 145 L CB -0.615 41.409 42.059 -0.059 0.000 0.894 145 L HN 0.097 nan 8.230 nan 0.000 0.432 146 Y N 0.334 120.625 120.300 -0.015 0.000 2.128 146 Y HA -0.224 4.329 4.550 0.006 0.000 0.284 146 Y C 2.947 178.828 175.900 -0.032 0.000 1.154 146 Y CA 1.657 59.749 58.100 -0.014 0.000 1.149 146 Y CB -1.965 36.354 38.460 -0.236 0.000 0.976 146 Y HN 0.469 nan 8.280 nan 0.000 0.505 147 T N -2.132 112.468 114.554 0.078 0.000 2.821 147 T HA -0.065 4.288 4.350 0.006 0.000 0.267 147 T C 2.132 176.830 174.700 -0.002 0.000 1.046 147 T CA 1.160 63.265 62.100 0.008 0.000 1.139 147 T CB -0.690 68.177 68.868 -0.001 0.000 0.871 147 T HN 0.225 nan 8.240 nan 0.000 0.454 148 A N 0.701 123.485 122.820 -0.059 0.000 1.929 148 A HA 0.175 4.499 4.320 0.006 0.000 0.216 148 A C 2.028 179.382 177.584 -0.383 0.000 1.176 148 A CA 1.142 53.059 52.037 -0.200 0.000 0.628 148 A CB -1.090 17.538 19.000 -0.621 0.000 0.816 148 A HN 0.513 nan 8.150 nan 0.000 0.444 149 F N 1.113 120.798 119.950 -0.441 0.000 2.134 149 F HA -0.079 4.452 4.527 0.006 0.000 0.299 149 F C 2.504 178.136 175.800 -0.280 0.000 1.097 149 F CA 1.226 58.821 58.000 -0.675 0.000 1.264 149 F CB -0.393 38.525 39.000 -0.136 0.000 1.001 149 F HN 0.246 nan 8.300 nan 0.000 0.479 150 A N 0.387 123.336 122.820 0.216 0.000 1.908 150 A HA -0.104 4.220 4.320 0.006 0.000 0.218 150 A C 2.404 179.982 177.584 -0.009 0.000 1.181 150 A CA 1.947 54.192 52.037 0.347 0.000 0.627 150 A CB -1.580 17.670 19.000 0.416 0.000 0.818 150 A HN 0.515 nan 8.150 nan 0.000 0.445 151 A N -0.328 122.425 122.820 -0.112 0.000 1.898 151 A HA 0.222 4.545 4.320 0.006 0.000 0.216 151 A C 2.471 179.941 177.584 -0.190 0.000 1.181 151 A CA 1.937 53.892 52.037 -0.137 0.000 0.620 151 A CB -0.944 18.000 19.000 -0.093 0.000 0.819 151 A HN 1.071 nan 8.150 nan 0.000 0.442 152 A N -1.512 121.105 122.820 -0.340 0.000 2.014 152 A HA 0.045 4.369 4.320 0.006 0.000 0.218 152 A C 1.856 179.257 177.584 -0.307 0.000 1.163 152 A CA 1.558 53.387 52.037 -0.347 0.000 0.652 152 A CB -0.279 18.365 19.000 -0.594 0.000 0.808 152 A HN 0.398 nan 8.150 nan 0.000 0.449 153 M N -0.952 118.418 119.600 -0.384 0.000 2.371 153 M HA 0.153 4.636 4.480 0.006 0.000 0.246 153 M C 1.499 177.864 176.300 0.108 0.000 1.103 153 M CA 0.349 55.538 55.300 -0.184 0.000 1.010 153 M CB -0.510 31.746 32.600 -0.572 0.000 1.457 153 M HN 0.509 nan 8.290 nan 0.000 0.486 154 K N 1.606 121.994 120.400 -0.020 0.000 2.074 154 K HA -0.159 4.164 4.320 0.006 0.000 0.209 154 K C -1.020 175.515 176.600 -0.108 0.000 1.048 154 K CA 1.580 57.796 56.287 -0.119 0.000 0.926 154 K CB -0.637 31.745 32.500 -0.197 0.000 0.713 154 K HN 0.129 nan 8.250 nan 0.000 0.444 155 P HA -0.123 nan 4.420 nan 0.000 0.228 155 P C -0.153 176.810 177.300 -0.562 0.000 1.151 155 P CA 1.117 63.973 63.100 -0.407 0.000 0.770 155 P CB 0.077 31.443 31.700 -0.556 0.000 0.786 156 Y N -0.953 119.348 120.300 0.003 0.000 2.636 156 Y HA 0.162 4.715 4.550 0.006 0.000 0.260 156 Y C 1.870 177.824 175.900 0.091 0.000 1.177 156 Y CA -0.526 57.584 58.100 0.017 0.000 1.209 156 Y CB -0.453 37.992 38.460 -0.026 0.000 1.166 156 Y HN -0.027 nan 8.280 nan 0.000 0.531 157 K N 0.326 120.884 120.400 0.263 0.000 2.218 157 K HA -0.221 4.102 4.320 0.006 0.000 0.205 157 K C 1.117 177.844 176.600 0.211 0.000 1.046 157 K CA 2.122 58.643 56.287 0.389 0.000 0.933 157 K CB -0.306 32.332 32.500 0.231 0.000 0.728 157 K HN 0.331 nan 8.250 nan 0.000 0.454 158 D N 1.611 122.082 120.400 0.119 0.000 2.312 158 D HA -0.111 4.532 4.640 0.006 0.000 0.211 158 D C 1.742 178.084 176.300 0.070 0.000 0.964 158 D CA 1.260 55.307 54.000 0.078 0.000 0.877 158 D CB 0.106 40.931 40.800 0.041 0.000 0.924 158 D HN 0.356 nan 8.370 nan 0.000 0.515 159 V N -2.054 117.914 119.914 0.090 0.000 3.621 159 V HA 0.328 4.452 4.120 0.006 0.000 0.285 159 V C 0.908 177.014 176.094 0.020 0.000 1.346 159 V CA -0.542 61.789 62.300 0.052 0.000 1.104 159 V CB -0.540 31.330 31.823 0.078 0.000 0.913 159 V HN -0.066 nan 8.190 nan 0.000 0.432 160 I N 1.761 122.340 120.570 0.014 0.000 2.312 160 I HA 0.550 4.723 4.170 0.006 0.000 0.291 160 I C 1.343 177.428 176.117 -0.054 0.000 1.031 160 I CA 0.217 61.471 61.300 -0.076 0.000 1.293 160 I CB 1.573 39.433 38.000 -0.234 0.000 1.403 160 I HN 0.187 nan 8.210 nan 0.000 0.484 161 A N 6.453 129.237 122.820 -0.060 0.000 2.095 161 A HA 0.174 4.498 4.320 0.006 0.000 0.212 161 A C 0.785 178.322 177.584 -0.078 0.000 1.162 161 A CA 0.688 52.727 52.037 0.004 0.000 0.753 161 A CB 0.299 19.374 19.000 0.125 0.000 0.840 161 A HN 0.709 nan 8.150 nan 0.000 0.468 162 K N -1.103 119.180 120.400 -0.195 0.000 2.642 162 K HA 0.599 4.923 4.320 0.006 0.000 0.290 162 K C -2.269 174.105 176.600 -0.378 0.000 1.006 162 K CA -0.680 55.436 56.287 -0.284 0.000 0.869 162 K CB 0.994 33.281 32.500 -0.355 0.000 1.499 162 K HN 0.095 nan 8.250 nan 0.000 0.403 163 I N 2.597 122.906 120.570 -0.435 0.000 2.533 163 I HA 0.331 4.505 4.170 0.006 0.000 0.290 163 I C -1.341 174.524 176.117 -0.420 0.000 1.056 163 I CA -0.901 60.112 61.300 -0.478 0.000 1.057 163 I CB 1.581 39.177 38.000 -0.674 0.000 1.240 163 I HN 0.515 nan 8.210 nan 0.000 0.423 164 Y N 5.685 125.792 120.300 -0.321 0.000 2.342 164 Y HA 0.510 5.063 4.550 0.006 0.000 0.334 164 Y C -0.290 175.460 175.900 -0.250 0.000 1.067 164 Y CA -0.493 57.466 58.100 -0.235 0.000 1.128 164 Y CB 1.479 39.817 38.460 -0.203 0.000 1.200 164 Y HN 0.290 nan 8.280 nan 0.000 0.464 165 L N 1.824 123.078 121.223 0.051 0.000 2.344 165 L HA 0.466 4.810 4.340 0.006 0.000 0.272 165 L C 0.021 176.927 176.870 0.059 0.000 1.035 165 L CA -0.580 54.251 54.840 -0.014 0.000 0.807 165 L CB 1.836 43.892 42.059 -0.005 0.000 1.237 165 L HN 0.543 nan 8.230 nan 0.000 0.442 166 S N 0.018 115.763 115.700 0.074 0.000 2.448 166 S HA 0.536 5.010 4.470 0.006 0.000 0.320 166 S C 0.805 175.522 174.600 0.195 0.000 1.071 166 S CA -0.259 58.013 58.200 0.121 0.000 1.113 166 S CB 0.702 64.051 63.200 0.248 0.000 0.972 166 S HN 0.793 nan 8.310 nan 0.000 0.465 167 G N 2.761 111.662 108.800 0.169 0.000 3.042 167 G HA2 0.549 4.513 3.960 0.006 0.000 0.212 167 G HA3 0.549 4.513 3.960 0.006 0.000 0.212 167 G C 0.654 175.698 174.900 0.240 0.000 1.166 167 G CA 0.165 45.417 45.100 0.255 0.000 0.767 167 G HN 1.197 nan 8.290 nan 0.000 0.546 168 G N -0.741 108.147 108.800 0.146 0.000 2.360 168 G HA2 0.386 4.349 3.960 0.006 0.000 0.276 168 G HA3 0.386 4.349 3.960 0.006 0.000 0.276 168 G C -3.297 171.600 174.900 -0.005 0.000 1.256 168 G CA -0.788 44.363 45.100 0.085 0.000 0.890 168 G HN -0.049 nan 8.290 nan 0.000 0.486 169 P HA 0.361 nan 4.420 nan 0.000 0.265 169 P C 0.687 177.875 177.300 -0.187 0.000 1.187 169 P CA 1.907 64.961 63.100 -0.075 0.000 0.766 169 P CB 1.056 32.667 31.700 -0.148 0.000 0.820 170 A N 3.257 125.957 122.820 -0.200 0.000 2.829 170 A HA -0.106 4.218 4.320 0.006 0.000 0.267 170 A C 1.501 178.758 177.584 -0.544 0.000 1.370 170 A CA 1.530 53.434 52.037 -0.221 0.000 0.900 170 A CB -2.460 16.518 19.000 -0.037 0.000 1.044 170 A HN 1.125 nan 8.150 nan 0.000 0.691 171 G N -2.164 105.969 108.800 -1.112 0.000 2.143 171 G HA2 -0.204 3.760 3.960 0.006 0.000 0.248 171 G HA3 -0.204 3.760 3.960 0.006 0.000 0.248 171 G C -0.258 174.520 174.900 -0.203 0.000 0.991 171 G CA 0.980 45.703 45.100 -0.629 0.000 0.689 171 G HN 1.272 nan 8.290 nan 0.000 0.522 172 E N -0.917 119.205 120.200 -0.130 0.000 2.195 172 E HA 0.572 4.925 4.350 0.006 0.000 0.271 172 E C -0.166 176.485 176.600 0.085 0.000 0.923 172 E CA -1.168 55.248 56.400 0.027 0.000 0.790 172 E CB 2.010 31.751 29.700 0.067 0.000 1.155 172 E HN 0.170 nan 8.360 nan 0.000 0.402 173 L N 4.848 126.189 121.223 0.197 0.000 2.454 173 L HA 0.199 4.543 4.340 0.006 0.000 0.284 173 L C -0.311 176.664 176.870 0.175 0.000 1.139 173 L CA 0.806 55.769 54.840 0.205 0.000 0.911 173 L CB -0.771 41.480 42.059 0.321 0.000 1.262 173 L HN 0.603 nan 8.230 nan 0.000 0.453 174 R N 2.215 122.679 120.500 -0.060 0.000 2.789 174 R HA 0.308 4.652 4.340 0.006 0.000 0.279 174 R C -1.623 174.445 176.300 -0.387 0.000 1.010 174 R CA -1.031 54.918 56.100 -0.251 0.000 0.855 174 R CB 0.302 30.494 30.300 -0.181 0.000 1.312 174 R HN 0.166 nan 8.270 nan 0.000 0.479 175 Y N 0.478 120.583 120.300 -0.325 0.000 2.376 175 Y HA 0.406 4.959 4.550 0.006 0.000 0.325 175 Y C -1.665 173.969 175.900 -0.444 0.000 1.199 175 Y CA -2.266 55.598 58.100 -0.393 0.000 1.206 175 Y CB 1.295 39.591 38.460 -0.274 0.000 1.229 175 Y HN 0.386 nan 8.280 nan 0.000 0.480 176 P HA 0.042 nan 4.420 nan 0.000 0.220 176 P C 0.055 177.206 177.300 -0.247 0.000 1.806 176 P CA 0.092 62.952 63.100 -0.401 0.000 0.976 176 P CB -0.117 31.320 31.700 -0.438 0.000 1.952 177 S N 0.019 115.615 115.700 -0.174 0.000 2.527 177 S HA -0.051 4.423 4.470 0.006 0.000 0.222 177 S C 0.550 175.228 174.600 0.129 0.000 0.985 177 S CA -0.055 58.143 58.200 -0.003 0.000 0.921 177 S CB -0.951 62.277 63.200 0.047 0.000 0.772 177 S HN 0.375 nan 8.310 nan 0.000 0.529 178 Y N 1.596 121.944 120.300 0.080 0.000 2.526 178 Y HA 0.746 5.299 4.550 0.006 0.000 0.328 178 Y C -0.314 175.639 175.900 0.088 0.000 0.995 178 Y CA -1.144 57.040 58.100 0.140 0.000 1.304 178 Y CB 0.215 38.872 38.460 0.329 0.000 1.096 178 Y HN 0.129 nan 8.280 nan 0.000 0.499 179 T N -1.713 112.913 114.554 0.120 0.000 2.896 179 T HA 0.347 4.701 4.350 0.006 0.000 0.297 179 T C 0.531 175.265 174.700 0.057 0.000 1.108 179 T CA -0.547 61.587 62.100 0.056 0.000 1.004 179 T CB 1.746 70.611 68.868 -0.005 0.000 1.159 179 T HN 0.415 nan 8.240 nan 0.000 0.499 180 T N 1.647 116.223 114.554 0.037 0.000 2.708 180 T HA -0.120 4.233 4.350 0.006 0.000 0.266 180 T C 2.331 177.038 174.700 0.012 0.000 1.037 180 T CA 2.061 64.174 62.100 0.023 0.000 1.146 180 T CB -0.695 68.180 68.868 0.011 0.000 0.865 180 T HN 0.906 nan 8.240 nan 0.000 0.435 181 S N 1.428 117.131 115.700 0.004 0.000 2.419 181 S HA -0.148 4.325 4.470 0.006 0.000 0.233 181 S C 1.651 176.253 174.600 0.002 0.000 1.016 181 S CA 1.393 59.591 58.200 -0.003 0.000 0.974 181 S CB -0.362 62.831 63.200 -0.012 0.000 0.786 181 S HN 0.363 nan 8.310 nan 0.000 0.492 182 D N 1.106 121.513 120.400 0.012 0.000 2.350 182 D HA 0.225 4.869 4.640 0.006 0.000 0.213 182 D C 1.304 177.615 176.300 0.019 0.000 1.031 182 D CA 0.666 54.676 54.000 0.016 0.000 0.861 182 D CB -0.252 40.562 40.800 0.024 0.000 0.926 182 D HN 0.546 nan 8.370 nan 0.000 0.520 183 G N 0.610 109.423 108.800 0.021 0.000 2.221 183 G HA2 -0.276 3.688 3.960 0.006 0.000 0.265 183 G HA3 -0.276 3.688 3.960 0.006 0.000 0.265 183 G C 0.779 175.700 174.900 0.034 0.000 1.041 183 G CA 0.952 46.064 45.100 0.020 0.000 0.807 183 G HN 0.459 nan 8.290 nan 0.000 0.502 184 T N -2.439 112.153 114.554 0.063 0.000 3.200 184 T HA 0.580 4.934 4.350 0.006 0.000 0.284 184 T C 1.262 176.060 174.700 0.163 0.000 1.009 184 T CA 0.734 62.898 62.100 0.107 0.000 0.907 184 T CB 0.968 69.911 68.868 0.125 0.000 1.120 184 T HN 1.355 nan 8.240 nan 0.000 0.534 185 G N 0.989 109.850 108.800 0.102 0.000 2.614 185 G HA2 0.338 4.302 3.960 0.006 0.000 0.239 185 G HA3 0.338 4.302 3.960 0.006 0.000 0.239 185 G C -0.397 174.492 174.900 -0.019 0.000 1.240 185 G CA -0.690 44.467 45.100 0.094 0.000 0.842 185 G HN 0.519 nan 8.290 nan 0.000 0.584 186 Y N 2.529 122.625 120.300 -0.340 0.000 2.811 186 Y HA 0.200 4.754 4.550 0.006 0.000 0.334 186 Y C -1.022 174.606 175.900 -0.454 0.000 1.247 186 Y CA -0.942 56.680 58.100 -0.797 0.000 1.526 186 Y CB 0.989 38.766 38.460 -1.139 0.000 1.284 186 Y HN 0.350 nan 8.280 nan 0.000 0.586 187 P HA 0.189 nan 4.420 nan 0.000 0.262 187 P C -0.714 176.354 177.300 -0.386 0.000 1.651 187 P CA -0.118 62.172 63.100 -1.351 0.000 1.119 187 P CB 0.230 31.066 31.700 -1.440 0.000 1.552 188 S N 1.180 116.772 115.700 -0.180 0.000 2.608 188 S HA 0.217 4.691 4.470 0.006 0.000 0.261 188 S C 0.789 175.493 174.600 0.173 0.000 1.314 188 S CA -0.568 57.639 58.200 0.011 0.000 0.992 188 S CB 0.570 63.775 63.200 0.009 0.000 0.935 188 S HN 0.364 nan 8.310 nan 0.000 0.564 189 R N 0.094 120.657 120.500 0.105 0.000 2.679 189 R HA 0.518 4.862 4.340 0.006 0.000 0.269 189 R C 0.462 176.810 176.300 0.080 0.000 1.076 189 R CA -0.468 55.679 56.100 0.079 0.000 1.160 189 R CB -0.101 30.215 30.300 0.028 0.000 1.054 189 R HN 0.591 nan 8.270 nan 0.000 0.507 190 G N 0.986 109.796 108.800 0.017 0.000 2.502 190 G HA2 0.321 4.285 3.960 0.006 0.000 0.305 190 G HA3 0.321 4.285 3.960 0.006 0.000 0.305 190 G C -0.993 173.836 174.900 -0.118 0.000 1.190 190 G CA -0.970 44.136 45.100 0.010 0.000 0.933 190 G HN 0.511 nan 8.290 nan 0.000 0.503 191 K N -0.214 120.130 120.400 -0.092 0.000 2.221 191 K HA 0.367 4.691 4.320 0.006 0.000 0.258 191 K C -0.928 175.600 176.600 -0.119 0.000 0.944 191 K CA -0.491 55.732 56.287 -0.106 0.000 0.823 191 K CB 1.796 34.289 32.500 -0.013 0.000 1.113 191 K HN 0.320 nan 8.250 nan 0.000 0.431 192 F N 1.610 121.601 119.950 0.069 0.000 2.553 192 F HA -0.016 4.514 4.527 0.006 0.000 0.356 192 F C 1.344 177.289 175.800 0.242 0.000 1.142 192 F CA 0.327 58.365 58.000 0.064 0.000 1.322 192 F CB 0.550 39.517 39.000 -0.056 0.000 1.126 192 F HN 0.261 nan 8.300 nan 0.000 0.599 193 Q N 2.695 122.733 119.800 0.397 0.000 2.490 193 Q HA 0.419 4.763 4.340 0.006 0.000 0.397 193 Q C -0.369 175.889 176.000 0.431 0.000 0.937 193 Q CA -0.107 55.935 55.803 0.398 0.000 1.108 193 Q CB 1.158 30.062 28.738 0.278 0.000 1.336 193 Q HN 0.644 nan 8.270 nan 0.000 0.410 194 A N 0.294 123.304 122.820 0.317 0.000 3.176 194 A HA 0.401 4.725 4.320 0.006 0.000 0.265 194 A C -0.540 176.907 177.584 -0.229 0.000 0.936 194 A CA -0.282 51.837 52.037 0.137 0.000 1.033 194 A CB -0.001 19.141 19.000 0.237 0.000 1.158 194 A HN 0.291 nan 8.150 nan 0.000 0.485 195 Y N 0.417 120.839 120.300 0.204 0.000 2.584 195 Y HA 0.151 4.705 4.550 0.006 0.000 0.254 195 Y C 1.424 177.412 175.900 0.147 0.000 1.177 195 Y CA 0.186 58.373 58.100 0.144 0.000 1.216 195 Y CB 0.303 38.830 38.460 0.111 0.000 1.172 195 Y HN 0.437 nan 8.280 nan 0.000 0.529 196 T N -2.556 112.139 114.554 0.235 0.000 2.868 196 T HA 0.074 4.427 4.350 0.006 0.000 0.292 196 T C 1.185 175.980 174.700 0.157 0.000 1.028 196 T CA -0.559 61.647 62.100 0.177 0.000 1.059 196 T CB 1.328 70.246 68.868 0.083 0.000 0.991 196 T HN 0.083 nan 8.240 nan 0.000 0.531 197 E N 0.114 120.400 120.200 0.143 0.000 2.153 197 E HA -0.062 4.292 4.350 0.006 0.000 0.194 197 E C 1.479 178.173 176.600 0.158 0.000 0.988 197 E CA 0.777 57.257 56.400 0.133 0.000 0.811 197 E CB -0.400 29.373 29.700 0.121 0.000 0.746 197 E HN 0.768 nan 8.360 nan 0.000 0.466 198 F N 1.560 121.522 119.950 0.020 0.000 2.102 198 F HA -0.157 4.374 4.527 0.006 0.000 0.298 198 F C 2.264 178.117 175.800 0.089 0.000 1.105 198 F CA 1.428 59.446 58.000 0.031 0.000 1.239 198 F CB -0.396 38.593 39.000 -0.018 0.000 0.991 198 F HN -0.011 nan 8.300 nan 0.000 0.474 199 A N 0.102 123.032 122.820 0.184 0.000 1.902 199 A HA -0.207 4.117 4.320 0.006 0.000 0.217 199 A C 2.247 179.890 177.584 0.098 0.000 1.181 199 A CA 1.879 54.040 52.037 0.207 0.000 0.623 199 A CB -0.672 18.497 19.000 0.281 0.000 0.818 199 A HN 0.445 nan 8.150 nan 0.000 0.443 200 K N 0.365 120.790 120.400 0.043 0.000 2.057 200 K HA -0.134 4.190 4.320 0.006 0.000 0.207 200 K C 2.420 179.009 176.600 -0.017 0.000 1.049 200 K CA 1.698 57.989 56.287 0.005 0.000 0.931 200 K CB -0.238 32.280 32.500 0.030 0.000 0.714 200 K HN 0.666 nan 8.250 nan 0.000 0.440 201 S N 0.996 116.670 115.700 -0.042 0.000 2.402 201 S HA -0.068 4.406 4.470 0.006 0.000 0.229 201 S C 1.767 176.291 174.600 -0.127 0.000 1.021 201 S CA 0.737 58.890 58.200 -0.079 0.000 0.974 201 S CB -0.036 63.119 63.200 -0.075 0.000 0.800 201 S HN 0.085 nan 8.310 nan 0.000 0.484 202 K N 0.995 121.297 120.400 -0.163 0.000 2.057 202 K HA 0.099 4.423 4.320 0.006 0.000 0.206 202 K C 1.749 178.311 176.600 -0.063 0.000 1.050 202 K CA 0.953 57.198 56.287 -0.070 0.000 0.935 202 K CB -0.967 31.552 32.500 0.031 0.000 0.715 202 K HN 0.518 nan 8.250 nan 0.000 0.439 203 F N 2.552 122.158 119.950 -0.573 0.000 2.102 203 F HA -0.153 4.377 4.527 0.006 0.000 0.298 203 F C 2.544 178.134 175.800 -0.349 0.000 1.105 203 F CA 1.475 58.795 58.000 -1.135 0.000 1.239 203 F CB -0.321 37.834 39.000 -1.409 0.000 0.991 203 F HN -0.070 nan 8.300 nan 0.000 0.474 204 R N -0.018 120.276 120.500 -0.344 0.000 2.083 204 R HA -0.187 4.157 4.340 0.006 0.000 0.237 204 R C 2.099 178.269 176.300 -0.216 0.000 1.137 204 R CA 2.013 57.934 56.100 -0.298 0.000 0.951 204 R CB -0.613 29.609 30.300 -0.130 0.000 0.851 204 R HN 0.340 nan 8.270 nan 0.000 0.434 205 L N -0.591 120.559 121.223 -0.122 0.000 2.083 205 L HA -0.130 4.213 4.340 0.006 0.000 0.209 205 L C 1.986 178.841 176.870 -0.024 0.000 1.083 205 L CA 1.585 56.387 54.840 -0.062 0.000 0.752 205 L CB -0.968 41.078 42.059 -0.022 0.000 0.899 205 L HN 0.375 nan 8.230 nan 0.000 0.433 206 W N -0.596 120.593 121.300 -0.185 0.000 2.381 206 W HA -0.166 4.497 4.660 0.006 0.000 0.301 206 W C 2.319 178.734 176.519 -0.174 0.000 1.205 206 W CA 1.555 58.836 57.345 -0.106 0.000 1.285 206 W CB -0.130 29.326 29.460 -0.006 0.000 1.133 206 W HN -0.106 nan 8.180 nan 0.000 0.521 207 V N 0.693 120.530 119.914 -0.129 0.000 2.295 207 V HA -0.300 3.824 4.120 0.006 0.000 0.246 207 V C 2.219 178.147 176.094 -0.276 0.000 1.049 207 V CA 1.536 63.689 62.300 -0.245 0.000 1.024 207 V CB -1.064 30.602 31.823 -0.262 0.000 0.648 207 V HN 0.114 nan 8.190 nan 0.000 0.447 208 L N 0.543 121.632 121.223 -0.224 0.000 2.201 208 L HA -0.104 4.240 4.340 0.006 0.000 0.212 208 L C 2.226 178.975 176.870 -0.202 0.000 1.105 208 L CA 1.635 56.368 54.840 -0.179 0.000 0.775 208 L CB -1.563 40.413 42.059 -0.138 0.000 0.913 208 L HN 0.469 nan 8.230 nan 0.000 0.440 209 N N -0.055 118.495 118.700 -0.250 0.000 2.216 209 N HA -0.229 4.515 4.740 0.006 0.000 0.183 209 N C 1.975 177.268 175.510 -0.362 0.000 1.017 209 N CA 1.063 53.962 53.050 -0.253 0.000 0.861 209 N CB 0.225 38.578 38.487 -0.224 0.000 0.986 209 N HN 0.348 nan 8.380 nan 0.000 0.428 210 K N -0.577 119.469 120.400 -0.591 0.000 2.057 210 K HA -0.150 4.174 4.320 0.006 0.000 0.206 210 K C 1.125 177.303 176.600 -0.704 0.000 1.050 210 K CA 1.365 57.183 56.287 -0.781 0.000 0.935 210 K CB -0.056 31.700 32.500 -1.239 0.000 0.715 210 K HN 0.210 nan 8.250 nan 0.000 0.439 211 Y N -1.232 118.896 120.300 -0.288 0.000 2.481 211 Y HA 0.249 4.802 4.550 0.006 0.000 0.258 211 Y C 1.669 177.455 175.900 -0.190 0.000 1.103 211 Y CA 0.365 58.325 58.100 -0.234 0.000 1.287 211 Y CB 0.990 39.274 38.460 -0.293 0.000 1.108 211 Y HN 0.397 nan 8.280 nan 0.000 0.529 212 G N 0.070 108.825 108.800 -0.075 0.000 3.586 212 G HA2 -0.289 3.675 3.960 0.006 0.000 0.212 212 G HA3 -0.289 3.675 3.960 0.006 0.000 0.212 212 G C 0.413 175.269 174.900 -0.073 0.000 1.411 212 G CA 0.250 45.305 45.100 -0.075 0.000 0.898 212 G HN 0.626 nan 8.290 nan 0.000 0.575 213 S N -0.424 115.234 115.700 -0.070 0.000 2.632 213 S HA 0.724 5.197 4.470 0.006 0.000 0.289 213 S C 0.770 175.294 174.600 -0.126 0.000 1.115 213 S CA 0.257 58.404 58.200 -0.088 0.000 0.889 213 S CB 2.111 65.267 63.200 -0.073 0.000 1.116 213 S HN 1.334 nan 8.310 nan 0.000 0.486 214 L N 1.721 122.868 121.223 -0.128 0.000 2.079 214 L HA -0.041 4.303 4.340 0.006 0.000 0.210 214 L C 1.753 178.519 176.870 -0.174 0.000 1.081 214 L CA 2.076 56.820 54.840 -0.160 0.000 0.752 214 L CB -1.385 40.605 42.059 -0.115 0.000 0.896 214 L HN 0.817 nan 8.230 nan 0.000 0.433 215 N N -0.558 118.063 118.700 -0.131 0.000 2.166 215 N HA -0.161 4.583 4.740 0.006 0.000 0.186 215 N C 1.678 177.091 175.510 -0.162 0.000 1.019 215 N CA 1.324 54.300 53.050 -0.123 0.000 0.856 215 N CB -0.143 38.293 38.487 -0.085 0.000 0.993 215 N HN 0.363 nan 8.380 nan 0.000 0.426 216 E N 0.066 120.163 120.200 -0.172 0.000 2.208 216 E HA -0.028 4.325 4.350 0.006 0.000 0.193 216 E C 2.001 178.327 176.600 -0.456 0.000 0.988 216 E CA 0.342 56.617 56.400 -0.208 0.000 0.828 216 E CB -0.211 29.433 29.700 -0.093 0.000 0.763 216 E HN 0.187 nan 8.360 nan 0.000 0.478 217 V N 2.362 121.959 119.914 -0.529 0.000 2.244 217 V HA -0.231 3.893 4.120 0.006 0.000 0.244 217 V C 1.999 177.647 176.094 -0.743 0.000 1.042 217 V CA 1.630 63.366 62.300 -0.940 0.000 1.006 217 V CB -0.547 30.788 31.823 -0.813 0.000 0.641 217 V HN 0.202 nan 8.190 nan 0.000 0.446 218 N N 0.295 118.759 118.700 -0.393 0.000 2.149 218 N HA -0.218 4.526 4.740 0.006 0.000 0.188 218 N C 1.846 177.268 175.510 -0.147 0.000 1.019 218 N CA 1.629 54.567 53.050 -0.185 0.000 0.857 218 N CB -0.316 38.103 38.487 -0.113 0.000 0.997 218 N HN 0.531 nan 8.380 nan 0.000 0.426 219 K N 0.570 120.850 120.400 -0.199 0.000 2.155 219 K HA 0.068 4.392 4.320 0.006 0.000 0.203 219 K C 1.828 178.345 176.600 -0.138 0.000 1.052 219 K CA 0.975 57.180 56.287 -0.137 0.000 0.948 219 K CB 0.044 32.468 32.500 -0.125 0.000 0.728 219 K HN 0.089 nan 8.250 nan 0.000 0.448 220 A N 0.032 122.674 122.820 -0.295 0.000 1.930 220 A HA -0.068 4.256 4.320 0.006 0.000 0.215 220 A C 1.357 178.984 177.584 0.071 0.000 1.176 220 A CA 0.681 52.577 52.037 -0.234 0.000 0.632 220 A CB -0.558 18.006 19.000 -0.727 0.000 0.819 220 A HN 0.457 nan 8.150 nan 0.000 0.445 221 W N -0.864 120.350 121.300 -0.142 0.000 2.863 221 W HA 0.342 5.005 4.660 0.005 0.000 0.258 221 W C 1.541 178.050 176.519 -0.016 0.000 1.298 221 W CA 0.251 57.584 57.345 -0.020 0.000 1.451 221 W CB -0.926 28.550 29.460 0.026 0.000 1.107 221 W HN 0.583 nan 8.180 nan 0.000 0.641 222 G N 1.430 110.326 108.800 0.160 0.000 2.198 222 G HA2 -0.265 3.699 3.960 0.006 0.000 0.257 222 G HA3 -0.265 3.699 3.960 0.006 0.000 0.257 222 G C 0.377 175.328 174.900 0.084 0.000 1.042 222 G CA 0.727 45.879 45.100 0.085 0.000 0.791 222 G HN 0.280 nan 8.290 nan 0.000 0.502 223 T N -3.586 111.033 114.554 0.108 0.000 2.870 223 T HA 0.769 5.123 4.350 0.006 0.000 0.277 223 T C 0.243 174.963 174.700 0.034 0.000 1.000 223 T CA -0.400 61.751 62.100 0.086 0.000 0.982 223 T CB 2.234 71.200 68.868 0.162 0.000 1.249 223 T HN 0.234 nan 8.240 nan 0.000 0.589 224 K N 0.300 120.714 120.400 0.022 0.000 3.239 224 K HA 0.431 4.755 4.320 0.006 0.000 0.204 224 K C -1.089 175.510 176.600 -0.001 0.000 1.126 224 K CA -0.425 55.862 56.287 0.001 0.000 0.948 224 K CB -0.585 31.913 32.500 -0.003 0.000 0.818 224 K HN 0.390 nan 8.250 nan 0.000 0.480 225 L N 1.689 122.916 121.223 0.005 0.000 2.499 225 L HA 0.039 4.383 4.340 0.006 0.000 0.273 225 L C 1.329 178.191 176.870 -0.015 0.000 1.195 225 L CA 0.499 55.341 54.840 0.003 0.000 0.882 225 L CB 0.240 42.308 42.059 0.015 0.000 1.133 225 L HN 0.370 nan 8.230 nan 0.000 0.483 226 I N 0.982 121.545 120.570 -0.011 0.000 2.617 226 I HA -0.052 4.122 4.170 0.006 0.000 0.256 226 I C 0.955 177.061 176.117 -0.020 0.000 1.167 226 I CA 0.854 62.145 61.300 -0.015 0.000 1.469 226 I CB 0.013 38.007 38.000 -0.010 0.000 1.098 226 I HN 0.827 nan 8.210 nan 0.000 0.436 227 S N -2.354 113.335 115.700 -0.019 0.000 2.636 227 S HA 0.327 4.801 4.470 0.006 0.000 0.268 227 S C 0.418 175.003 174.600 -0.026 0.000 1.159 227 S CA -0.723 57.463 58.200 -0.024 0.000 0.815 227 S CB 0.875 64.065 63.200 -0.016 0.000 1.130 227 S HN -0.054 nan 8.310 nan 0.000 0.471 228 E N 0.504 120.683 120.200 -0.035 0.000 2.160 228 E HA 0.018 4.371 4.350 0.006 0.000 0.195 228 E C 1.535 178.122 176.600 -0.022 0.000 0.991 228 E CA 1.018 57.393 56.400 -0.042 0.000 0.810 228 E CB -0.274 29.396 29.700 -0.049 0.000 0.742 228 E HN 0.502 nan 8.360 nan 0.000 0.466 229 L N -0.140 121.077 121.223 -0.009 0.000 2.456 229 L HA 0.018 4.362 4.340 0.006 0.000 0.224 229 L C 1.912 178.794 176.870 0.019 0.000 1.148 229 L CA 1.226 56.069 54.840 0.005 0.000 0.825 229 L CB -1.355 40.708 42.059 0.007 0.000 0.937 229 L HN 0.113 nan 8.230 nan 0.000 0.450 230 A N -0.555 122.277 122.820 0.019 0.000 2.169 230 A HA 0.057 4.381 4.320 0.006 0.000 0.212 230 A C 1.265 178.892 177.584 0.072 0.000 1.153 230 A CA -0.046 52.010 52.037 0.032 0.000 0.756 230 A CB -0.326 18.687 19.000 0.021 0.000 0.813 230 A HN 0.279 nan 8.150 nan 0.000 0.471 231 I N 1.473 122.095 120.570 0.086 0.000 2.406 231 I HA 0.266 4.439 4.170 0.006 0.000 0.293 231 I C -0.551 175.685 176.117 0.198 0.000 1.101 231 I CA 0.416 61.824 61.300 0.180 0.000 1.334 231 I CB 0.133 38.169 38.000 0.061 0.000 1.421 231 I HN 0.180 nan 8.210 nan 0.000 0.513 232 L N 7.411 128.800 121.223 0.276 0.000 2.491 232 L HA 0.590 4.934 4.340 0.006 0.000 0.254 232 L C -2.517 174.424 176.870 0.117 0.000 1.048 232 L CA -1.897 53.062 54.840 0.198 0.000 0.855 232 L CB 2.042 44.142 42.059 0.068 0.000 1.466 232 L HN 0.262 nan 8.230 nan 0.000 0.409 233 P HA 0.232 nan 4.420 nan 0.000 0.275 233 P C -2.630 174.362 177.300 -0.513 0.000 1.266 233 P CA -1.207 61.445 63.100 -0.746 0.000 0.793 233 P CB -0.248 30.909 31.700 -0.906 0.000 1.074 234 P HA 0.033 nan 4.420 nan 0.000 0.263 234 P C 0.357 177.609 177.300 -0.079 0.000 1.195 234 P CA 0.781 63.626 63.100 -0.424 0.000 0.762 234 P CB 0.061 31.317 31.700 -0.740 0.000 0.799 235 S N 0.883 116.558 115.700 -0.042 0.000 2.406 235 S HA -0.073 4.400 4.470 0.006 0.000 0.228 235 S C 0.744 175.340 174.600 -0.007 0.000 1.020 235 S CA 1.104 59.304 58.200 0.001 0.000 0.965 235 S CB -0.188 63.005 63.200 -0.012 0.000 0.798 235 S HN 0.561 nan 8.310 nan 0.000 0.488 236 D N 0.102 120.512 120.400 0.018 0.000 2.440 236 D HA 0.386 5.030 4.640 0.006 0.000 0.252 236 D C 0.949 177.323 176.300 0.124 0.000 1.180 236 D CA -0.278 53.751 54.000 0.048 0.000 0.894 236 D CB 1.162 41.992 40.800 0.050 0.000 1.111 236 D HN 0.128 nan 8.370 nan 0.000 0.544 237 G N 2.953 111.839 108.800 0.143 0.000 2.440 237 G HA2 -0.284 3.680 3.960 0.006 0.000 0.218 237 G HA3 -0.284 3.680 3.960 0.006 0.000 0.218 237 G C 1.138 176.224 174.900 0.311 0.000 1.154 237 G CA 0.717 45.998 45.100 0.302 0.000 0.767 237 G HN 0.579 nan 8.290 nan 0.000 0.552 238 E N -0.365 119.941 120.200 0.178 0.000 2.077 238 E HA -0.183 4.171 4.350 0.006 0.000 0.193 238 E C 2.425 179.119 176.600 0.157 0.000 0.989 238 E CA 0.993 57.479 56.400 0.143 0.000 0.800 238 E CB -0.176 29.576 29.700 0.086 0.000 0.746 238 E HN 0.467 nan 8.360 nan 0.000 0.452 239 Q N 0.045 119.934 119.800 0.148 0.000 2.119 239 Q HA -0.186 4.158 4.340 0.006 0.000 0.201 239 Q C 1.990 178.093 176.000 0.170 0.000 0.972 239 Q CA 1.183 57.061 55.803 0.125 0.000 0.847 239 Q CB -0.307 28.486 28.738 0.092 0.000 0.903 239 Q HN 0.355 nan 8.270 nan 0.000 0.433 240 F N 0.971 120.986 119.950 0.109 0.000 2.102 240 F HA -0.153 4.378 4.527 0.006 0.000 0.298 240 F C 1.951 177.909 175.800 0.263 0.000 1.105 240 F CA 1.228 59.315 58.000 0.144 0.000 1.239 240 F CB -0.197 38.859 39.000 0.093 0.000 0.991 240 F HN 0.041 nan 8.300 nan 0.000 0.474 241 L N -0.622 120.792 121.223 0.318 0.000 2.291 241 L HA -0.182 4.162 4.340 0.006 0.000 0.214 241 L C 2.349 179.309 176.870 0.150 0.000 1.120 241 L CA 0.826 55.774 54.840 0.179 0.000 0.799 241 L CB -0.500 41.657 42.059 0.163 0.000 0.925 241 L HN 0.254 nan 8.230 nan 0.000 0.446 242 M N -0.335 119.359 119.600 0.158 0.000 2.193 242 M HA -0.100 4.384 4.480 0.006 0.000 0.265 242 M C 1.367 177.765 176.300 0.164 0.000 1.071 242 M CA 1.798 57.181 55.300 0.138 0.000 1.140 242 M CB 0.035 32.682 32.600 0.078 0.000 1.369 242 M HN 0.480 nan 8.290 nan 0.000 0.423 243 N N -3.111 115.618 118.700 0.048 0.000 1.850 243 N HA 0.038 4.782 4.740 0.006 0.000 0.230 243 N C 1.429 176.728 175.510 -0.351 0.000 1.419 243 N CA 0.491 53.426 53.050 -0.192 0.000 0.762 243 N CB -0.146 38.264 38.487 -0.128 0.000 1.047 243 N HN 0.213 nan 8.380 nan 0.000 0.503 244 G N 1.686 110.331 108.800 -0.259 0.000 2.448 244 G HA2 -0.270 3.694 3.960 0.006 0.000 0.219 244 G HA3 -0.270 3.694 3.960 0.006 0.000 0.219 244 G C 1.302 175.846 174.900 -0.593 0.000 1.127 244 G CA 1.262 46.178 45.100 -0.307 0.000 0.766 244 G HN 0.558 nan 8.290 nan 0.000 0.552 245 Y N 0.115 119.854 120.300 -0.935 0.000 2.421 245 Y HA 0.202 4.756 4.550 0.006 0.000 0.292 245 Y C 2.054 177.787 175.900 -0.278 0.000 1.136 245 Y CA 0.332 57.970 58.100 -0.770 0.000 1.255 245 Y CB -0.397 37.712 38.460 -0.585 0.000 0.991 245 Y HN 0.110 nan 8.280 nan 0.000 0.552 246 L N 0.815 121.527 121.223 -0.851 0.000 2.395 246 L HA 0.009 4.353 4.340 0.006 0.000 0.218 246 L C 1.459 178.191 176.870 -0.229 0.000 1.130 246 L CA 0.385 54.901 54.840 -0.541 0.000 0.826 246 L CB -0.527 41.167 42.059 -0.609 0.000 0.941 246 L HN 0.348 nan 8.230 nan 0.000 0.451 247 S N -1.149 114.443 115.700 -0.180 0.000 2.624 247 S HA 0.122 4.596 4.470 0.006 0.000 0.263 247 S C 1.242 175.841 174.600 -0.002 0.000 1.287 247 S CA -0.655 57.509 58.200 -0.061 0.000 0.990 247 S CB 1.023 64.206 63.200 -0.028 0.000 0.950 247 S HN -0.007 nan 8.310 nan 0.000 0.561 248 M N 0.352 119.983 119.600 0.052 0.000 2.159 248 M HA -0.037 4.447 4.480 0.006 0.000 0.263 248 M C 1.849 178.162 176.300 0.022 0.000 1.063 248 M CA 1.621 56.999 55.300 0.129 0.000 1.110 248 M CB -1.598 31.156 32.600 0.257 0.000 1.374 248 M HN 0.984 nan 8.290 nan 0.000 0.411 249 Y N 0.651 120.708 120.300 -0.405 0.000 2.181 249 Y HA -0.096 4.458 4.550 0.006 0.000 0.288 249 Y C 2.193 177.967 175.900 -0.210 0.000 1.146 249 Y CA 1.956 59.504 58.100 -0.919 0.000 1.164 249 Y CB -0.900 36.944 38.460 -1.028 0.000 0.982 249 Y HN 0.215 nan 8.280 nan 0.000 0.515 250 G N 0.322 109.030 108.800 -0.153 0.000 2.418 250 G HA2 -0.263 3.701 3.960 0.006 0.000 0.217 250 G HA3 -0.263 3.701 3.960 0.006 0.000 0.217 250 G C 1.670 176.635 174.900 0.108 0.000 1.158 250 G CA 1.017 46.156 45.100 0.065 0.000 0.771 250 G HN 0.416 nan 8.290 nan 0.000 0.545 251 K N 0.172 120.618 120.400 0.077 0.000 2.057 251 K HA -0.051 4.272 4.320 0.006 0.000 0.207 251 K C 2.121 178.832 176.600 0.185 0.000 1.049 251 K CA 1.277 57.645 56.287 0.134 0.000 0.931 251 K CB -0.066 32.518 32.500 0.139 0.000 0.714 251 K HN 0.128 nan 8.250 nan 0.000 0.440 252 D N -0.061 120.490 120.400 0.250 0.000 2.117 252 D HA -0.163 4.481 4.640 0.006 0.000 0.198 252 D C 1.757 178.285 176.300 0.380 0.000 0.982 252 D CA 0.978 55.281 54.000 0.506 0.000 0.828 252 D CB -0.253 41.041 40.800 0.824 0.000 0.967 252 D HN 0.149 nan 8.370 nan 0.000 0.464 253 Y N 1.537 121.814 120.300 -0.038 0.000 2.145 253 Y HA -0.148 4.406 4.550 0.006 0.000 0.286 253 Y C 2.158 177.962 175.900 -0.160 0.000 1.145 253 Y CA 1.342 59.247 58.100 -0.324 0.000 1.148 253 Y CB -0.498 37.393 38.460 -0.950 0.000 0.981 253 Y HN -0.092 nan 8.280 nan 0.000 0.507 254 L N 0.109 121.212 121.223 -0.199 0.000 2.201 254 L HA -0.163 4.180 4.340 0.006 0.000 0.212 254 L C 2.535 179.350 176.870 -0.091 0.000 1.105 254 L CA 1.662 56.419 54.840 -0.138 0.000 0.775 254 L CB -0.540 41.582 42.059 0.106 0.000 0.913 254 L HN 0.327 nan 8.230 nan 0.000 0.440 255 E N -0.126 120.052 120.200 -0.036 0.000 2.047 255 E HA -0.277 4.076 4.350 0.006 0.000 0.191 255 E C 2.109 178.594 176.600 -0.192 0.000 0.987 255 E CA 1.455 57.834 56.400 -0.034 0.000 0.799 255 E CB -0.206 29.589 29.700 0.157 0.000 0.752 255 E HN 0.482 nan 8.360 nan 0.000 0.449 256 W N 0.259 121.171 121.300 -0.647 0.000 2.379 256 W HA -0.245 4.418 4.660 0.006 0.000 0.307 256 W C 1.987 178.212 176.519 -0.490 0.000 1.200 256 W CA 1.750 58.516 57.345 -0.965 0.000 1.297 256 W CB -0.698 28.041 29.460 -1.202 0.000 1.140 256 W HN 0.176 nan 8.180 nan 0.000 0.507 257 Y N 1.454 121.351 120.300 -0.671 0.000 2.097 257 Y HA -0.334 4.220 4.550 0.006 0.000 0.282 257 Y C 2.805 178.475 175.900 -0.382 0.000 1.152 257 Y CA 2.927 60.572 58.100 -0.757 0.000 1.136 257 Y CB -1.099 36.913 38.460 -0.747 0.000 0.975 257 Y HN 0.225 nan 8.280 nan 0.000 0.498 258 Q N -0.737 118.963 119.800 -0.168 0.000 2.230 258 Q HA -0.055 4.288 4.340 0.006 0.000 0.202 258 Q C 2.343 178.256 176.000 -0.146 0.000 0.963 258 Q CA 1.112 56.852 55.803 -0.105 0.000 0.866 258 Q CB -0.486 28.255 28.738 0.005 0.000 0.931 258 Q HN 0.584 nan 8.270 nan 0.000 0.452 259 G N 1.431 110.099 108.800 -0.221 0.000 2.450 259 G HA2 -0.218 3.746 3.960 0.006 0.000 0.220 259 G HA3 -0.218 3.746 3.960 0.006 0.000 0.220 259 G C 1.341 176.102 174.900 -0.232 0.000 1.130 259 G CA 0.720 45.716 45.100 -0.173 0.000 0.760 259 G HN 0.326 nan 8.290 nan 0.000 0.557 260 I N 0.937 121.249 120.570 -0.430 0.000 2.226 260 I HA -0.090 4.084 4.170 0.006 0.000 0.245 260 I C 2.789 178.765 176.117 -0.234 0.000 1.100 260 I CA 0.800 61.873 61.300 -0.378 0.000 1.374 260 I CB -1.130 36.560 38.000 -0.517 0.000 1.057 260 I HN 0.188 nan 8.210 nan 0.000 0.413 261 L N 0.148 121.221 121.223 -0.250 0.000 2.093 261 L HA -0.156 4.188 4.340 0.006 0.000 0.208 261 L C 2.454 179.317 176.870 -0.012 0.000 1.085 261 L CA 1.106 55.856 54.840 -0.149 0.000 0.755 261 L CB -0.578 41.384 42.059 -0.163 0.000 0.904 261 L HN 0.275 nan 8.230 nan 0.000 0.435 262 E N 0.187 120.385 120.200 -0.003 0.000 2.072 262 E HA -0.165 4.189 4.350 0.006 0.000 0.191 262 E C 1.845 178.447 176.600 0.003 0.000 0.985 262 E CA 0.960 57.379 56.400 0.032 0.000 0.801 262 E CB -0.113 29.640 29.700 0.089 0.000 0.750 262 E HN 0.473 nan 8.360 nan 0.000 0.452 263 N N 0.458 119.159 118.700 0.003 0.000 2.244 263 N HA -0.155 4.588 4.740 0.006 0.000 0.183 263 N C 1.728 177.250 175.510 0.019 0.000 1.016 263 N CA 1.007 54.064 53.050 0.011 0.000 0.866 263 N CB -0.318 38.177 38.487 0.013 0.000 0.980 263 N HN 0.253 nan 8.380 nan 0.000 0.430 264 H N 0.742 119.756 119.070 -0.094 0.000 2.389 264 H HA 0.042 4.602 4.556 0.006 0.000 0.299 264 H C 1.592 176.865 175.328 -0.093 0.000 1.081 264 H CA 1.774 57.763 56.048 -0.099 0.000 1.345 264 H CB -0.225 29.468 29.762 -0.115 0.000 1.393 264 H HN 0.031 nan 8.280 nan 0.000 0.520 265 T N 0.551 115.030 114.554 -0.124 0.000 2.746 265 T HA -0.129 4.225 4.350 0.006 0.000 0.267 265 T C 1.835 176.404 174.700 -0.219 0.000 1.039 265 T CA 1.727 63.666 62.100 -0.268 0.000 1.142 265 T CB -0.050 68.594 68.868 -0.374 0.000 0.866 265 T HN 0.401 nan 8.240 nan 0.000 0.444 266 K N 0.414 120.735 120.400 -0.131 0.000 2.097 266 K HA 0.035 4.358 4.320 0.006 0.000 0.205 266 K C 2.164 178.725 176.600 -0.065 0.000 1.050 266 K CA 0.682 56.922 56.287 -0.078 0.000 0.938 266 K CB -0.286 32.191 32.500 -0.037 0.000 0.718 266 K HN 0.138 nan 8.250 nan 0.000 0.442 267 L N 2.036 123.205 121.223 -0.090 0.000 1.988 267 L HA -0.112 4.232 4.340 0.006 0.000 0.207 267 L C 2.056 178.872 176.870 -0.091 0.000 1.071 267 L CA 1.464 56.252 54.840 -0.085 0.000 0.744 267 L CB -0.447 41.555 42.059 -0.094 0.000 0.893 267 L HN 0.229 nan 8.230 nan 0.000 0.433 268 I N -3.018 117.449 120.570 -0.172 0.000 2.493 268 I HA -0.004 4.170 4.170 0.006 0.000 0.254 268 I C 2.227 178.373 176.117 0.048 0.000 1.160 268 I CA 1.293 62.577 61.300 -0.028 0.000 1.445 268 I CB -1.464 36.498 38.000 -0.064 0.000 1.086 268 I HN 0.243 nan 8.210 nan 0.000 0.433 269 G N 1.099 109.883 108.800 -0.028 0.000 2.408 269 G HA2 -0.255 3.708 3.960 0.006 0.000 0.217 269 G HA3 -0.255 3.708 3.960 0.006 0.000 0.217 269 G C 1.592 176.567 174.900 0.124 0.000 1.150 269 G CA 0.882 45.993 45.100 0.020 0.000 0.776 269 G HN 0.614 nan 8.290 nan 0.000 0.542 270 E N 0.128 120.382 120.200 0.089 0.000 2.047 270 E HA -0.060 4.294 4.350 0.006 0.000 0.191 270 E C 2.520 179.172 176.600 0.086 0.000 0.987 270 E CA 0.519 56.977 56.400 0.097 0.000 0.799 270 E CB -0.210 29.514 29.700 0.041 0.000 0.752 270 E HN 0.437 nan 8.360 nan 0.000 0.449 271 L N 0.557 121.826 121.223 0.076 0.000 2.042 271 L HA -0.183 4.161 4.340 0.006 0.000 0.210 271 L C 2.764 179.697 176.870 0.105 0.000 1.076 271 L CA 1.204 56.100 54.840 0.093 0.000 0.749 271 L CB -0.600 41.516 42.059 0.096 0.000 0.893 271 L HN 0.228 nan 8.230 nan 0.000 0.432 272 A N -0.911 121.973 122.820 0.107 0.000 1.877 272 A HA -0.224 4.100 4.320 0.006 0.000 0.216 272 A C 2.164 179.636 177.584 -0.185 0.000 1.186 272 A CA 1.405 53.340 52.037 -0.170 0.000 0.620 272 A CB -0.786 18.124 19.000 -0.150 0.000 0.822 272 A HN 0.406 nan 8.150 nan 0.000 0.443 273 H N -0.078 119.000 119.070 0.012 0.000 2.353 273 H HA -0.077 4.483 4.556 0.006 0.000 0.300 273 H C 1.898 177.217 175.328 -0.014 0.000 1.090 273 H CA 1.619 57.687 56.048 0.032 0.000 1.327 273 H CB -0.380 29.398 29.762 0.028 0.000 1.383 273 H HN 0.650 nan 8.280 nan 0.000 0.508 274 N N 0.127 118.869 118.700 0.071 0.000 2.309 274 N HA -0.079 4.665 4.740 0.006 0.000 0.182 274 N C 1.875 177.343 175.510 -0.070 0.000 1.018 274 N CA 0.646 53.702 53.050 0.009 0.000 0.876 274 N CB 0.145 38.634 38.487 0.002 0.000 0.972 274 N HN 0.230 nan 8.380 nan 0.000 0.434 275 A N -0.191 122.495 122.820 -0.222 0.000 2.044 275 A HA 0.113 4.437 4.320 0.006 0.000 0.213 275 A C 1.128 178.514 177.584 -0.330 0.000 1.169 275 A CA 0.641 52.445 52.037 -0.388 0.000 0.724 275 A CB -0.017 18.582 19.000 -0.670 0.000 0.840 275 A HN 0.163 nan 8.150 nan 0.000 0.463 276 F N -0.530 119.484 119.950 0.107 0.000 2.680 276 F HA 0.168 4.699 4.527 0.006 0.000 0.290 276 F C 1.475 177.361 175.800 0.144 0.000 1.114 276 F CA -0.452 57.664 58.000 0.192 0.000 1.333 276 F CB -0.407 38.720 39.000 0.212 0.000 1.091 276 F HN 0.033 nan 8.300 nan 0.000 0.606 277 D N 0.709 121.272 120.400 0.272 0.000 2.126 277 D HA -0.197 4.447 4.640 0.006 0.000 0.190 277 D C 2.377 178.746 176.300 0.115 0.000 1.001 277 D CA 2.634 56.759 54.000 0.208 0.000 0.841 277 D CB -0.773 40.140 40.800 0.188 0.000 0.949 277 D HN 0.326 nan 8.370 nan 0.000 0.446 278 T N -2.484 112.103 114.554 0.056 0.000 2.857 278 T HA -0.073 4.281 4.350 0.006 0.000 0.266 278 T C 2.053 176.717 174.700 -0.059 0.000 1.048 278 T CA 1.664 63.764 62.100 -0.001 0.000 1.139 278 T CB -0.683 68.173 68.868 -0.021 0.000 0.874 278 T HN -0.009 nan 8.240 nan 0.000 0.455 279 T N 1.216 115.695 114.554 -0.126 0.000 2.732 279 T HA 0.141 4.495 4.350 0.006 0.000 0.261 279 T C 1.343 175.769 174.700 -0.456 0.000 1.040 279 T CA 1.203 63.078 62.100 -0.375 0.000 1.145 279 T CB -0.379 68.107 68.868 -0.637 0.000 0.866 279 T HN 0.407 nan 8.240 nan 0.000 0.427 280 F N 0.611 120.600 119.950 0.066 0.000 2.437 280 F HA 0.300 4.831 4.527 0.006 0.000 0.288 280 F C 1.207 177.024 175.800 0.029 0.000 1.085 280 F CA -0.321 57.698 58.000 0.031 0.000 1.430 280 F CB -0.503 38.499 39.000 0.003 0.000 1.120 280 F HN 0.020 nan 8.300 nan 0.000 0.556 281 Q N 0.712 120.639 119.800 0.211 0.000 2.463 281 Q HA -0.135 4.208 4.340 0.006 0.000 0.299 281 Q C -0.840 175.235 176.000 0.125 0.000 1.353 281 Q CA 0.382 56.269 55.803 0.140 0.000 0.828 281 Q CB -1.920 26.870 28.738 0.087 0.000 1.157 281 Q HN 0.329 nan 8.270 nan 0.000 0.436 282 V N -4.441 115.549 119.914 0.126 0.000 2.960 282 V HA 0.845 4.969 4.120 0.006 0.000 0.315 282 V C -2.372 173.734 176.094 0.020 0.000 1.087 282 V CA -2.582 59.749 62.300 0.050 0.000 0.982 282 V CB 1.719 33.537 31.823 -0.008 0.000 1.039 282 V HN -0.072 nan 8.190 nan 0.000 0.437 283 P HA 0.445 nan 4.420 nan 0.000 0.269 283 P C -0.810 176.422 177.300 -0.113 0.000 1.215 283 P CA 0.150 63.234 63.100 -0.026 0.000 0.780 283 P CB 0.327 32.001 31.700 -0.044 0.000 0.898 284 I N 0.995 121.506 120.570 -0.099 0.000 2.509 284 I HA 0.622 4.796 4.170 0.006 0.000 0.293 284 I C 0.623 176.658 176.117 -0.136 0.000 1.020 284 I CA -0.395 60.791 61.300 -0.191 0.000 1.088 284 I CB 2.302 40.140 38.000 -0.271 0.000 1.267 284 I HN 0.388 nan 8.210 nan 0.000 0.430 285 G N 3.387 112.071 108.800 -0.193 0.000 2.730 285 G HA2 0.890 4.854 3.960 0.006 0.000 0.289 285 G HA3 0.890 4.854 3.960 0.006 0.000 0.289 285 G C -1.742 173.284 174.900 0.210 0.000 1.341 285 G CA -0.628 44.455 45.100 -0.027 0.000 0.932 285 G HN 0.802 nan 8.290 nan 0.000 0.481 286 A N -0.189 122.869 122.820 0.397 0.000 2.566 286 A HA 0.884 5.207 4.320 0.006 0.000 0.292 286 A C -0.811 177.047 177.584 0.458 0.000 1.112 286 A CA -0.791 51.498 52.037 0.421 0.000 0.707 286 A CB 1.749 20.948 19.000 0.333 0.000 1.302 286 A HN 0.601 nan 8.150 nan 0.000 0.409 287 K N 0.253 120.836 120.400 0.305 0.000 2.259 287 K HA 0.743 5.067 4.320 0.006 0.000 0.249 287 K C -1.428 175.314 176.600 0.236 0.000 0.942 287 K CA -0.367 56.042 56.287 0.204 0.000 0.816 287 K CB 2.342 34.857 32.500 0.025 0.000 1.155 287 K HN 0.547 nan 8.250 nan 0.000 0.428 288 I N 1.777 122.458 120.570 0.184 0.000 2.433 288 I HA 0.320 4.493 4.170 0.006 0.000 0.292 288 I C -0.124 176.061 176.117 0.113 0.000 1.001 288 I CA -0.848 60.580 61.300 0.213 0.000 1.119 288 I CB 1.974 40.062 38.000 0.146 0.000 1.289 288 I HN 0.708 nan 8.210 nan 0.000 0.438 289 A N 3.940 126.911 122.820 0.252 0.000 2.332 289 A HA 0.614 4.937 4.320 0.006 0.000 0.258 289 A C 0.541 178.114 177.584 -0.019 0.000 1.087 289 A CA -0.257 51.869 52.037 0.148 0.000 0.802 289 A CB 0.358 19.572 19.000 0.356 0.000 1.042 289 A HN 0.890 nan 8.150 nan 0.000 0.489 290 G N 0.467 109.155 108.800 -0.187 0.000 2.922 290 G HA2 0.473 4.436 3.960 0.006 0.000 0.335 290 G HA3 0.473 4.436 3.960 0.006 0.000 0.335 290 G C -0.477 174.509 174.900 0.143 0.000 1.016 290 G CA -0.206 44.785 45.100 -0.181 0.000 1.306 290 G HN 0.638 nan 8.290 nan 0.000 0.465 291 V N 5.111 125.086 119.914 0.101 0.000 2.223 291 V HA 0.078 4.201 4.120 0.006 0.000 0.249 291 V C 1.334 177.280 176.094 -0.245 0.000 1.233 291 V CA -0.518 61.533 62.300 -0.415 0.000 1.131 291 V CB -0.641 30.951 31.823 -0.384 0.000 1.298 291 V HN 0.876 nan 8.190 nan 0.000 0.498 292 H N 1.808 120.891 119.070 0.022 0.000 2.551 292 H HA 0.009 4.568 4.556 0.006 0.000 0.266 292 H C 0.569 176.090 175.328 0.322 0.000 0.964 292 H CA -0.413 55.771 56.048 0.226 0.000 1.180 292 H CB 0.039 29.950 29.762 0.248 0.000 1.408 292 H HN 0.675 nan 8.280 nan 0.000 0.563 293 W N 1.304 122.530 121.300 -0.125 0.000 2.303 293 W HA 0.393 5.057 4.660 0.006 0.000 0.334 293 W C 0.157 176.719 176.519 0.073 0.000 1.197 293 W CA -1.006 56.339 57.345 -0.001 0.000 1.262 293 W CB 0.902 30.263 29.460 -0.164 0.000 1.153 293 W HN -0.120 nan 8.180 nan 0.000 0.596 294 Q N 0.352 120.321 119.800 0.281 0.000 2.452 294 Q HA -0.351 3.992 4.340 0.006 0.000 0.248 294 Q C 0.594 176.621 176.000 0.044 0.000 0.874 294 Q CA 1.651 57.548 55.803 0.156 0.000 1.208 294 Q CB -2.905 25.867 28.738 0.057 0.000 1.569 294 Q HN 0.917 nan 8.270 nan 0.000 0.579 295 Y N 2.262 122.566 120.300 0.006 0.000 2.145 295 Y HA -0.173 4.381 4.550 0.006 0.000 0.286 295 Y C 1.638 177.347 175.900 -0.319 0.000 1.145 295 Y CA 2.409 60.455 58.100 -0.090 0.000 1.148 295 Y CB 0.138 38.657 38.460 0.098 0.000 0.981 295 Y HN 0.466 nan 8.280 nan 0.000 0.507 296 N N 0.052 118.825 118.700 0.123 0.000 2.328 296 N HA 0.018 4.762 4.740 0.006 0.000 0.247 296 N C -1.050 174.255 175.510 -0.342 0.000 1.165 296 N CA -0.170 52.856 53.050 -0.039 0.000 0.873 296 N CB -1.245 37.359 38.487 0.195 0.000 1.125 296 N HN 0.388 nan 8.380 nan 0.000 0.513 297 N N 2.388 120.769 118.700 -0.531 0.000 2.452 297 N HA 0.065 4.808 4.740 0.006 0.000 0.266 297 N C -1.181 174.020 175.510 -0.515 0.000 1.209 297 N CA -1.223 51.246 53.050 -0.969 0.000 0.929 297 N CB 1.399 39.594 38.487 -0.487 0.000 1.063 297 N HN 0.006 nan 8.380 nan 0.000 0.472 298 P HA -0.134 nan 4.420 nan 0.000 0.217 298 P C 0.751 177.984 177.300 -0.112 0.000 1.150 298 P CA 1.409 64.393 63.100 -0.193 0.000 0.832 298 P CB 0.190 31.819 31.700 -0.119 0.000 0.787 299 T N 1.042 115.533 114.554 -0.105 0.000 2.896 299 T HA 0.024 4.377 4.350 0.006 0.000 0.263 299 T C 1.372 176.058 174.700 -0.023 0.000 1.050 299 T CA 1.001 63.082 62.100 -0.032 0.000 1.140 299 T CB -0.405 68.466 68.868 0.005 0.000 0.877 299 T HN 0.282 nan 8.240 nan 0.000 0.457 300 I N -0.347 120.179 120.570 -0.073 0.000 2.871 300 I HA 0.395 4.568 4.170 0.006 0.000 0.284 300 I C -3.043 172.978 176.117 -0.161 0.000 1.390 300 I CA -2.739 58.518 61.300 -0.072 0.000 0.958 300 I CB 1.444 39.427 38.000 -0.028 0.000 1.618 300 I HN -0.222 nan 8.210 nan 0.000 0.595 301 P HA -0.095 nan 4.420 nan 0.000 0.261 301 P C -0.035 177.080 177.300 -0.308 0.000 1.173 301 P CA 0.880 63.783 63.100 -0.327 0.000 0.760 301 P CB 0.097 31.645 31.700 -0.254 0.000 0.783 302 H N 1.199 120.125 119.070 -0.240 0.000 2.713 302 H HA -0.156 4.404 4.556 0.006 0.000 0.311 302 H C 1.576 176.792 175.328 -0.187 0.000 1.175 302 H CA 1.011 56.921 56.048 -0.231 0.000 1.143 302 H CB -2.148 27.453 29.762 -0.267 0.000 1.434 302 H HN 0.735 nan 8.280 nan 0.000 0.418 303 G N -0.517 108.218 108.800 -0.109 0.000 2.559 303 G HA2 0.060 4.024 3.960 0.006 0.000 0.216 303 G HA3 0.060 4.024 3.960 0.006 0.000 0.216 303 G C 1.489 176.318 174.900 -0.118 0.000 1.126 303 G CA 0.858 45.903 45.100 -0.092 0.000 0.778 303 G HN 0.598 nan 8.290 nan 0.000 0.543 304 A N 0.222 122.929 122.820 -0.189 0.000 2.013 304 A HA 0.338 4.662 4.320 0.006 0.000 0.204 304 A C 1.959 179.388 177.584 -0.258 0.000 1.262 304 A CA 0.986 52.833 52.037 -0.317 0.000 0.800 304 A CB 0.124 18.588 19.000 -0.893 0.000 0.909 304 A HN 0.304 nan 8.150 nan 0.000 0.472 305 E N 0.709 120.811 120.200 -0.163 0.000 2.031 305 E HA -0.176 4.178 4.350 0.006 0.000 0.193 305 E C 1.882 178.477 176.600 -0.010 0.000 0.994 305 E CA 1.482 57.877 56.400 -0.007 0.000 0.800 305 E CB -0.149 29.631 29.700 0.134 0.000 0.752 305 E HN 0.511 nan 8.360 nan 0.000 0.447 306 K N 0.043 120.441 120.400 -0.004 0.000 2.032 306 K HA -0.145 4.178 4.320 0.006 0.000 0.209 306 K C -0.744 175.915 176.600 0.098 0.000 1.048 306 K CA 1.520 57.858 56.287 0.084 0.000 0.927 306 K CB -0.913 31.674 32.500 0.144 0.000 0.712 306 K HN 0.101 nan 8.250 nan 0.000 0.441 307 P HA -0.092 nan 4.420 nan 0.000 0.223 307 P C 0.680 178.003 177.300 0.040 0.000 1.151 307 P CA 1.177 64.025 63.100 -0.420 0.000 0.787 307 P CB 0.098 31.415 31.700 -0.639 0.000 0.788 308 A N -0.897 121.911 122.820 -0.021 0.000 2.167 308 A HA 0.343 4.666 4.320 0.006 0.000 0.214 308 A C 1.759 179.233 177.584 -0.184 0.000 1.151 308 A CA 1.255 53.234 52.037 -0.096 0.000 0.735 308 A CB -1.163 17.712 19.000 -0.207 0.000 0.802 308 A HN 0.263 nan 8.150 nan 0.000 0.467 309 G N -2.939 105.855 108.800 -0.011 0.000 2.192 309 G HA2 -0.183 3.781 3.960 0.006 0.000 0.193 309 G HA3 -0.183 3.781 3.960 0.006 0.000 0.193 309 G C -0.278 174.642 174.900 0.035 0.000 0.999 309 G CA 0.014 45.125 45.100 0.018 0.000 0.659 309 G HN 0.344 nan 8.290 nan 0.000 0.503 310 Y N 1.323 121.642 120.300 0.032 0.000 2.595 310 Y HA 0.596 5.150 4.550 0.006 0.000 0.336 310 Y C 0.967 176.684 175.900 -0.305 0.000 0.996 310 Y CA -1.392 56.594 58.100 -0.191 0.000 1.260 310 Y CB 0.826 39.162 38.460 -0.206 0.000 1.108 310 Y HN 0.205 nan 8.280 nan 0.000 0.509 311 N N 1.042 119.682 118.700 -0.100 0.000 2.510 311 N HA -0.044 4.699 4.740 0.006 0.000 0.186 311 N C -0.768 174.611 175.510 -0.219 0.000 1.051 311 N CA 0.501 53.473 53.050 -0.131 0.000 0.877 311 N CB 0.685 39.173 38.487 0.002 0.000 1.183 311 N HN 0.427 nan 8.380 nan 0.000 0.443 312 D N -0.302 119.986 120.400 -0.186 0.000 2.389 312 D HA 0.113 4.757 4.640 0.006 0.000 0.256 312 D C -0.089 176.170 176.300 -0.067 0.000 1.239 312 D CA -0.468 53.472 54.000 -0.100 0.000 0.925 312 D CB 0.040 40.843 40.800 0.005 0.000 1.145 312 D HN 0.058 nan 8.370 nan 0.000 0.542 313 Y N 1.526 121.838 120.300 0.019 0.000 2.274 313 Y HA -0.165 4.388 4.550 0.006 0.000 0.290 313 Y C 2.609 178.511 175.900 0.002 0.000 1.145 313 Y CA 1.212 59.298 58.100 -0.024 0.000 1.203 313 Y CB -0.353 38.048 38.460 -0.098 0.000 0.984 313 Y HN 0.361 nan 8.280 nan 0.000 0.533 314 S N -1.091 114.712 115.700 0.172 0.000 2.356 314 S HA -0.259 4.215 4.470 0.006 0.000 0.223 314 S C 2.171 176.849 174.600 0.130 0.000 1.032 314 S CA 1.441 59.714 58.200 0.122 0.000 1.005 314 S CB -0.521 62.745 63.200 0.110 0.000 0.867 314 S HN 0.601 nan 8.310 nan 0.000 0.449 315 H N 0.581 119.694 119.070 0.071 0.000 2.423 315 H HA 0.037 4.596 4.556 0.006 0.000 0.297 315 H C 2.246 177.634 175.328 0.101 0.000 1.075 315 H CA 1.403 57.498 56.048 0.077 0.000 1.342 315 H CB -0.315 29.488 29.762 0.067 0.000 1.395 315 H HN 0.355 nan 8.280 nan 0.000 0.530 316 L N 0.525 121.877 121.223 0.216 0.000 2.027 316 L HA -0.174 4.170 4.340 0.006 0.000 0.206 316 L C 2.462 179.482 176.870 0.251 0.000 1.074 316 L CA 0.976 55.953 54.840 0.228 0.000 0.745 316 L CB -0.338 41.848 42.059 0.211 0.000 0.898 316 L HN 0.285 nan 8.230 nan 0.000 0.433 317 L N -0.571 120.741 121.223 0.149 0.000 2.191 317 L HA -0.232 4.111 4.340 0.006 0.000 0.212 317 L C 2.087 179.046 176.870 0.149 0.000 1.103 317 L CA 0.813 55.716 54.840 0.105 0.000 0.769 317 L CB -0.610 41.437 42.059 -0.022 0.000 0.908 317 L HN 0.292 nan 8.230 nan 0.000 0.438 318 D N 0.320 120.761 120.400 0.069 0.000 2.178 318 D HA -0.140 4.504 4.640 0.006 0.000 0.201 318 D C 2.213 178.537 176.300 0.040 0.000 0.980 318 D CA 1.358 55.365 54.000 0.012 0.000 0.842 318 D CB 0.129 40.865 40.800 -0.107 0.000 0.948 318 D HN 0.322 nan 8.370 nan 0.000 0.472 319 A N 0.025 122.892 122.820 0.078 0.000 1.930 319 A HA -0.128 4.196 4.320 0.006 0.000 0.217 319 A C 1.956 179.577 177.584 0.062 0.000 1.175 319 A CA 0.788 52.857 52.037 0.054 0.000 0.627 319 A CB -0.764 18.271 19.000 0.057 0.000 0.815 319 A HN 0.106 nan 8.150 nan 0.000 0.443 320 F N 0.077 120.039 119.950 0.019 0.000 2.146 320 F HA -0.066 4.465 4.527 0.006 0.000 0.298 320 F C 2.267 178.083 175.800 0.028 0.000 1.096 320 F CA 1.823 59.844 58.000 0.034 0.000 1.275 320 F CB -0.215 38.809 39.000 0.040 0.000 1.008 320 F HN 0.172 nan 8.300 nan 0.000 0.480 321 K N -0.320 120.203 120.400 0.206 0.000 2.097 321 K HA -0.179 4.144 4.320 0.006 0.000 0.206 321 K C 2.478 179.115 176.600 0.062 0.000 1.049 321 K CA 1.417 57.770 56.287 0.110 0.000 0.933 321 K CB -0.308 32.233 32.500 0.070 0.000 0.717 321 K HN 0.168 nan 8.250 nan 0.000 0.442 322 S N -0.265 115.462 115.700 0.044 0.000 2.368 322 S HA -0.054 4.419 4.470 0.006 0.000 0.224 322 S C 1.742 176.346 174.600 0.006 0.000 1.029 322 S CA 1.102 59.310 58.200 0.013 0.000 0.988 322 S CB -0.181 63.019 63.200 0.001 0.000 0.838 322 S HN 0.446 nan 8.310 nan 0.000 0.462 323 A N 0.361 123.186 122.820 0.008 0.000 2.238 323 A HA 0.335 4.659 4.320 0.006 0.000 0.208 323 A C 0.638 178.276 177.584 0.090 0.000 1.177 323 A CA 0.157 52.204 52.037 0.017 0.000 0.804 323 A CB -0.451 18.519 19.000 -0.050 0.000 0.823 323 A HN 0.601 nan 8.150 nan 0.000 0.482 324 K N -0.967 119.481 120.400 0.079 0.000 3.244 324 K HA -0.148 4.175 4.320 0.006 0.000 0.270 324 K C -1.052 175.702 176.600 0.256 0.000 1.016 324 K CA 0.594 56.953 56.287 0.119 0.000 0.754 324 K CB -1.927 30.547 32.500 -0.043 0.000 1.326 324 K HN 0.517 nan 8.250 nan 0.000 0.465 325 L N 0.749 122.087 121.223 0.192 0.000 2.365 325 L HA 0.391 4.735 4.340 0.006 0.000 0.273 325 L C 0.227 177.254 176.870 0.262 0.000 1.000 325 L CA -1.202 53.753 54.840 0.191 0.000 0.819 325 L CB 1.614 43.736 42.059 0.105 0.000 1.284 325 L HN 0.014 nan 8.230 nan 0.000 0.418 326 D N 1.350 121.857 120.400 0.179 0.000 2.313 326 D HA 0.297 4.940 4.640 0.006 0.000 0.247 326 D C -0.427 176.002 176.300 0.214 0.000 1.094 326 D CA -0.073 54.014 54.000 0.145 0.000 0.925 326 D CB 2.511 43.346 40.800 0.058 0.000 1.188 326 D HN 0.080 nan 8.370 nan 0.000 0.430 327 V N 0.971 120.946 119.914 0.102 0.000 2.547 327 V HA 0.506 4.630 4.120 0.006 0.000 0.299 327 V C -0.597 175.559 176.094 0.103 0.000 1.040 327 V CA -0.099 62.207 62.300 0.009 0.000 0.913 327 V CB 1.897 33.514 31.823 -0.343 0.000 0.992 327 V HN 0.547 nan 8.190 nan 0.000 0.449 328 T N 7.316 121.981 114.554 0.186 0.000 2.812 328 T HA 0.539 4.893 4.350 0.006 0.000 0.282 328 T C -1.016 173.836 174.700 0.253 0.000 0.990 328 T CA -0.000 62.255 62.100 0.259 0.000 0.960 328 T CB 1.058 70.117 68.868 0.319 0.000 0.948 328 T HN 0.547 nan 8.240 nan 0.000 0.438 329 F N 1.706 121.732 119.950 0.127 0.000 2.585 329 F HA 0.798 5.329 4.527 0.007 0.000 0.350 329 F C 0.498 176.380 175.800 0.137 0.000 1.074 329 F CA -0.262 57.795 58.000 0.096 0.000 1.032 329 F CB 1.815 40.860 39.000 0.074 0.000 1.330 329 F HN 0.543 nan 8.300 nan 0.000 0.495 330 T N -1.299 112.954 114.554 -0.501 0.000 2.618 330 T HA 0.283 4.636 4.350 0.006 0.000 0.286 330 T C -0.762 173.848 174.700 -0.150 0.000 1.027 330 T CA -0.011 61.959 62.100 -0.217 0.000 1.063 330 T CB 0.924 69.662 68.868 -0.216 0.000 1.440 330 T HN 0.741 nan 8.240 nan 0.000 0.505 331 C N 0.419 119.685 119.300 -0.058 0.000 4.417 331 C HA -0.096 4.367 4.460 0.006 0.000 0.284 331 C C 1.820 176.808 174.990 -0.004 0.000 1.379 331 C CA -0.311 58.686 59.018 -0.034 0.000 1.918 331 C CB -2.948 24.765 27.740 -0.045 0.000 1.280 331 C HN 0.781 nan 8.230 nan 0.000 0.783 332 L N 1.559 122.798 121.223 0.026 0.000 2.353 332 L HA -0.104 4.239 4.340 0.006 0.000 0.220 332 L C 2.550 179.369 176.870 -0.085 0.000 1.133 332 L CA 2.458 57.266 54.840 -0.053 0.000 0.798 332 L CB -0.371 41.620 42.059 -0.112 0.000 0.922 332 L HN 0.704 nan 8.230 nan 0.000 0.445 333 E N -1.084 119.096 120.200 -0.034 0.000 2.447 333 E HA -0.025 4.329 4.350 0.006 0.000 0.195 333 E C 0.801 177.363 176.600 -0.062 0.000 1.028 333 E CA 0.153 56.527 56.400 -0.043 0.000 0.876 333 E CB 0.096 29.802 29.700 0.009 0.000 0.885 333 E HN 0.363 nan 8.360 nan 0.000 0.500 334 M N 1.453 121.004 119.600 -0.082 0.000 2.368 334 M HA 0.261 4.745 4.480 0.006 0.000 0.311 334 M C 0.336 176.583 176.300 -0.087 0.000 1.168 334 M CA -0.343 54.894 55.300 -0.105 0.000 1.044 334 M CB 1.629 34.116 32.600 -0.189 0.000 1.506 334 M HN -0.066 nan 8.290 nan 0.000 0.475 335 T N -3.080 111.429 114.554 -0.074 0.000 2.930 335 T HA 0.445 4.799 4.350 0.006 0.000 0.290 335 T C -0.681 173.993 174.700 -0.043 0.000 1.052 335 T CA -1.194 60.877 62.100 -0.048 0.000 1.017 335 T CB 1.275 70.127 68.868 -0.027 0.000 1.137 335 T HN 0.448 nan 8.240 nan 0.000 0.511 336 D N 0.785 121.167 120.400 -0.029 0.000 2.372 336 D HA 0.326 4.970 4.640 0.006 0.000 0.243 336 D C 0.728 177.035 176.300 0.010 0.000 1.121 336 D CA -0.262 53.729 54.000 -0.016 0.000 0.898 336 D CB 1.536 42.323 40.800 -0.021 0.000 1.202 336 D HN 0.642 nan 8.370 nan 0.000 0.428 337 K N -0.095 120.326 120.400 0.034 0.000 2.625 337 K HA 0.200 4.523 4.320 0.006 0.000 0.202 337 K C 1.026 177.661 176.600 0.059 0.000 1.412 337 K CA 0.135 56.446 56.287 0.040 0.000 0.989 337 K CB 0.332 32.858 32.500 0.044 0.000 1.682 337 K HN 0.480 nan 8.250 nan 0.000 0.496 338 G N 2.917 111.774 108.800 0.096 0.000 2.283 338 G HA2 -0.277 3.687 3.960 0.006 0.000 0.280 338 G HA3 -0.277 3.687 3.960 0.006 0.000 0.280 338 G C -0.063 174.919 174.900 0.137 0.000 1.029 338 G CA 0.832 46.031 45.100 0.165 0.000 0.840 338 G HN 0.420 nan 8.290 nan 0.000 0.505 339 S N -1.368 114.311 115.700 -0.035 0.000 2.607 339 S HA 0.683 5.156 4.470 0.006 0.000 0.303 339 S C -0.174 174.096 174.600 -0.551 0.000 1.086 339 S CA -1.038 57.065 58.200 -0.161 0.000 0.995 339 S CB 2.088 65.257 63.200 -0.052 0.000 1.084 339 S HN 1.084 nan 8.310 nan 0.000 0.507 340 Y N 3.210 123.067 120.300 -0.738 0.000 2.597 340 Y HA 0.298 4.852 4.550 0.006 0.000 0.336 340 Y C -1.431 174.246 175.900 -0.372 0.000 1.216 340 Y CA -0.876 56.764 58.100 -0.766 0.000 1.463 340 Y CB 0.774 39.051 38.460 -0.306 0.000 1.303 340 Y HN 0.574 nan 8.280 nan 0.000 0.576 341 P HA 0.086 nan 4.420 nan 0.000 0.264 341 P C 0.113 177.075 177.300 -0.563 0.000 1.259 341 P CA 0.564 62.951 63.100 -1.188 0.000 0.841 341 P CB 0.644 31.576 31.700 -1.280 0.000 1.232 342 E N -0.546 119.409 120.200 -0.409 0.000 2.152 342 E HA -0.084 4.269 4.350 0.006 0.000 0.192 342 E C -0.088 176.554 176.600 0.070 0.000 0.983 342 E CA 0.391 56.682 56.400 -0.181 0.000 0.818 342 E CB -1.016 28.622 29.700 -0.103 0.000 0.758 342 E HN 0.094 nan 8.360 nan 0.000 0.467 343 Y N 0.442 120.776 120.300 0.058 0.000 3.108 343 Y HA -0.254 4.299 4.550 0.006 0.000 0.208 343 Y C 0.087 176.097 175.900 0.184 0.000 1.245 343 Y CA 0.536 58.704 58.100 0.113 0.000 1.171 343 Y CB -2.256 36.261 38.460 0.095 0.000 1.331 343 Y HN -0.076 nan 8.280 nan 0.000 0.534 344 S N 1.325 117.198 115.700 0.289 0.000 2.465 344 S HA 0.605 5.078 4.470 0.006 0.000 0.279 344 S C 0.349 175.081 174.600 0.219 0.000 1.201 344 S CA -0.684 57.741 58.200 0.376 0.000 1.053 344 S CB 0.226 63.715 63.200 0.481 0.000 0.953 344 S HN 0.293 nan 8.310 nan 0.000 0.488 345 M N 6.942 126.623 119.600 0.134 0.000 2.952 345 M HA 0.284 4.768 4.480 0.006 0.000 0.259 345 M C -2.348 173.853 176.300 -0.164 0.000 1.306 345 M CA -2.055 53.163 55.300 -0.136 0.000 0.626 345 M CB 0.343 32.641 32.600 -0.504 0.000 1.423 345 M HN 0.345 nan 8.290 nan 0.000 0.459 346 P HA -0.144 nan 4.420 nan 0.000 0.215 346 P C 1.551 178.821 177.300 -0.051 0.000 1.157 346 P CA 1.442 64.509 63.100 -0.054 0.000 0.868 346 P CB 0.331 31.881 31.700 -0.251 0.000 0.788 347 K N -0.916 119.435 120.400 -0.082 0.000 2.057 347 K HA -0.085 4.239 4.320 0.006 0.000 0.206 347 K C 1.867 178.406 176.600 -0.101 0.000 1.050 347 K CA 1.668 57.909 56.287 -0.078 0.000 0.935 347 K CB -0.556 31.909 32.500 -0.059 0.000 0.715 347 K HN 0.004 nan 8.250 nan 0.000 0.439 348 T N 1.866 116.342 114.554 -0.130 0.000 2.788 348 T HA -0.142 4.211 4.350 0.006 0.000 0.268 348 T C 1.614 176.234 174.700 -0.133 0.000 1.044 348 T CA 1.083 63.103 62.100 -0.133 0.000 1.139 348 T CB -0.157 68.597 68.868 -0.191 0.000 0.867 348 T HN 0.122 nan 8.240 nan 0.000 0.454 349 L N 1.419 122.547 121.223 -0.158 0.000 1.994 349 L HA -0.042 4.302 4.340 0.006 0.000 0.208 349 L C 2.476 179.254 176.870 -0.153 0.000 1.071 349 L CA 1.559 56.366 54.840 -0.056 0.000 0.745 349 L CB -0.886 41.241 42.059 0.114 0.000 0.892 349 L HN 0.082 nan 8.230 nan 0.000 0.431 350 V N -0.437 119.447 119.914 -0.051 0.000 2.332 350 V HA -0.359 3.765 4.120 0.006 0.000 0.248 350 V C 2.573 178.502 176.094 -0.274 0.000 1.055 350 V CA 2.085 64.327 62.300 -0.097 0.000 1.038 350 V CB -0.761 31.083 31.823 0.034 0.000 0.651 350 V HN 0.564 nan 8.190 nan 0.000 0.450 351 Q N -0.036 119.592 119.800 -0.286 0.000 2.084 351 Q HA -0.221 4.122 4.340 0.006 0.000 0.202 351 Q C 2.169 178.065 176.000 -0.174 0.000 0.978 351 Q CA 2.028 57.627 55.803 -0.341 0.000 0.844 351 Q CB -0.317 28.304 28.738 -0.195 0.000 0.898 351 Q HN 0.758 nan 8.270 nan 0.000 0.426 352 N N 0.225 118.832 118.700 -0.156 0.000 2.084 352 N HA -0.146 4.598 4.740 0.006 0.000 0.190 352 N C 1.761 177.129 175.510 -0.237 0.000 1.030 352 N CA 0.835 53.809 53.050 -0.127 0.000 0.849 352 N CB -0.003 38.438 38.487 -0.078 0.000 1.012 352 N HN 0.132 nan 8.380 nan 0.000 0.423 353 I N 1.555 121.853 120.570 -0.453 0.000 2.226 353 I HA -0.192 3.982 4.170 0.006 0.000 0.245 353 I C 2.530 178.403 176.117 -0.405 0.000 1.100 353 I CA 0.888 61.830 61.300 -0.597 0.000 1.374 353 I CB -1.487 35.807 38.000 -1.176 0.000 1.057 353 I HN 0.112 nan 8.210 nan 0.000 0.413 354 A N 0.346 122.966 122.820 -0.334 0.000 1.902 354 A HA -0.181 4.143 4.320 0.006 0.000 0.217 354 A C 2.426 179.955 177.584 -0.092 0.000 1.181 354 A CA 2.297 54.193 52.037 -0.234 0.000 0.623 354 A CB -1.026 17.901 19.000 -0.122 0.000 0.818 354 A HN 0.406 nan 8.150 nan 0.000 0.443 355 T N 0.594 115.135 114.554 -0.022 0.000 2.708 355 T HA -0.106 4.248 4.350 0.006 0.000 0.266 355 T C 1.826 176.513 174.700 -0.022 0.000 1.037 355 T CA 1.543 63.662 62.100 0.031 0.000 1.146 355 T CB -0.411 68.493 68.868 0.060 0.000 0.865 355 T HN 0.368 nan 8.240 nan 0.000 0.435 356 L N 0.722 121.907 121.223 -0.063 0.000 2.046 356 L HA -0.094 4.249 4.340 0.006 0.000 0.208 356 L C 3.071 179.898 176.870 -0.071 0.000 1.077 356 L CA 1.254 56.060 54.840 -0.056 0.000 0.747 356 L CB -0.711 41.307 42.059 -0.067 0.000 0.896 356 L HN 0.245 nan 8.230 nan 0.000 0.432 357 A N 0.220 122.965 122.820 -0.125 0.000 1.902 357 A HA -0.215 4.108 4.320 0.006 0.000 0.217 357 A C 2.081 179.613 177.584 -0.087 0.000 1.181 357 A CA 1.922 53.881 52.037 -0.130 0.000 0.623 357 A CB -0.579 18.296 19.000 -0.209 0.000 0.818 357 A HN 0.450 nan 8.150 nan 0.000 0.443 358 N N -0.091 118.563 118.700 -0.077 0.000 2.188 358 N HA -0.128 4.616 4.740 0.006 0.000 0.184 358 N C 1.636 177.134 175.510 -0.019 0.000 1.018 358 N CA 1.457 54.480 53.050 -0.044 0.000 0.858 358 N CB -0.372 38.100 38.487 -0.025 0.000 0.989 358 N HN 0.664 nan 8.380 nan 0.000 0.426 359 E N 0.907 121.099 120.200 -0.013 0.000 2.110 359 E HA -0.100 4.253 4.350 0.006 0.000 0.193 359 E C 1.349 177.949 176.600 0.000 0.000 0.988 359 E CA 0.932 57.332 56.400 0.001 0.000 0.804 359 E CB 0.011 29.716 29.700 0.008 0.000 0.745 359 E HN 0.366 nan 8.360 nan 0.000 0.458 360 K N -0.477 119.919 120.400 -0.007 0.000 2.459 360 K HA 0.062 4.386 4.320 0.006 0.000 0.193 360 K C 0.895 177.495 176.600 -0.000 0.000 1.030 360 K CA 0.471 56.757 56.287 -0.001 0.000 1.026 360 K CB 0.541 33.040 32.500 -0.001 0.000 0.809 360 K HN 0.210 nan 8.250 nan 0.000 0.504 361 G N 2.159 110.954 108.800 -0.007 0.000 2.198 361 G HA2 -0.257 3.707 3.960 0.006 0.000 0.257 361 G HA3 -0.257 3.707 3.960 0.006 0.000 0.257 361 G C -0.081 174.818 174.900 -0.002 0.000 1.042 361 G CA -0.189 44.909 45.100 -0.004 0.000 0.791 361 G HN 0.238 nan 8.290 nan 0.000 0.502 362 I N 0.540 121.101 120.570 -0.015 0.000 2.331 362 I HA 0.301 4.474 4.170 0.006 0.000 0.292 362 I C 1.082 177.182 176.117 -0.028 0.000 0.998 362 I CA -1.115 60.181 61.300 -0.008 0.000 1.267 362 I CB 1.688 39.678 38.000 -0.017 0.000 1.386 362 I HN -0.097 nan 8.210 nan 0.000 0.476 363 V N 7.141 127.055 119.914 -0.000 0.000 2.540 363 V HA -0.043 4.081 4.120 0.006 0.000 0.297 363 V C 0.022 176.103 176.094 -0.022 0.000 1.024 363 V CA 0.172 62.471 62.300 -0.001 0.000 1.105 363 V CB 0.803 32.643 31.823 0.028 0.000 0.938 363 V HN 0.362 nan 8.190 nan 0.000 0.482 364 L N 7.106 128.289 121.223 -0.068 0.000 2.333 364 L HA 0.622 4.965 4.340 0.006 0.000 0.280 364 L C -0.225 176.654 176.870 0.015 0.000 1.004 364 L CA 0.158 54.916 54.840 -0.137 0.000 0.820 364 L CB 1.538 43.340 42.059 -0.427 0.000 1.247 364 L HN 0.633 nan 8.230 nan 0.000 0.416 365 N N 2.852 121.670 118.700 0.196 0.000 2.328 365 N HA 0.802 5.546 4.740 0.006 0.000 0.299 365 N C -0.799 175.072 175.510 0.600 0.000 1.179 365 N CA -0.473 52.837 53.050 0.434 0.000 0.793 365 N CB 2.310 41.006 38.487 0.349 0.000 1.366 365 N HN 0.777 nan 8.380 nan 0.000 0.493 366 G N -0.315 108.843 108.800 0.596 0.000 2.680 366 G HA2 0.653 4.616 3.960 0.006 0.000 0.290 366 G HA3 0.653 4.616 3.960 0.006 0.000 0.290 366 G C -1.297 173.716 174.900 0.189 0.000 1.355 366 G CA -0.422 44.944 45.100 0.443 0.000 0.903 366 G HN 0.492 nan 8.290 nan 0.000 0.474 367 E N -0.305 119.967 120.200 0.121 0.000 2.429 367 E HA 0.261 4.615 4.350 0.006 0.000 0.276 367 E C -0.969 175.718 176.600 0.145 0.000 0.953 367 E CA -1.088 55.265 56.400 -0.078 0.000 0.787 367 E CB 2.114 31.757 29.700 -0.094 0.000 1.307 367 E HN 0.618 nan 8.360 nan 0.000 0.458 368 N N 0.247 119.041 118.700 0.157 0.000 2.498 368 N HA 0.276 5.019 4.740 0.006 0.000 0.287 368 N C 0.100 175.654 175.510 0.073 0.000 1.097 368 N CA -0.180 52.990 53.050 0.201 0.000 0.973 368 N CB 1.839 40.510 38.487 0.305 0.000 1.153 368 N HN 0.524 nan 8.380 nan 0.000 0.472 369 A N 1.404 124.249 122.820 0.041 0.000 1.898 369 A HA 0.097 4.421 4.320 0.006 0.000 0.214 369 A C 0.559 178.152 177.584 0.015 0.000 1.183 369 A CA 0.962 53.009 52.037 0.018 0.000 0.622 369 A CB -0.161 18.848 19.000 0.016 0.000 0.824 369 A HN 0.537 nan 8.150 nan 0.000 0.444 370 L N -1.170 120.060 121.223 0.011 0.000 2.323 370 L HA 0.462 4.806 4.340 0.006 0.000 0.265 370 L C 0.361 177.247 176.870 0.026 0.000 1.012 370 L CA -0.415 54.427 54.840 0.002 0.000 0.820 370 L CB 1.497 43.537 42.059 -0.031 0.000 1.334 370 L HN 0.014 nan 8.230 nan 0.000 0.427 371 S N 1.397 117.111 115.700 0.024 0.000 2.558 371 S HA 0.309 4.783 4.470 0.006 0.000 0.291 371 S C 0.030 174.646 174.600 0.028 0.000 1.306 371 S CA 0.001 58.225 58.200 0.040 0.000 1.056 371 S CB -0.152 63.067 63.200 0.031 0.000 0.836 371 S HN 0.296 nan 8.310 nan 0.000 0.504 372 I N 2.245 122.843 120.570 0.047 0.000 2.321 372 I HA 0.353 4.527 4.170 0.006 0.000 0.291 372 I C 1.149 177.223 176.117 -0.071 0.000 0.998 372 I CA -0.263 61.020 61.300 -0.028 0.000 1.227 372 I CB 1.394 39.376 38.000 -0.029 0.000 1.368 372 I HN 0.818 nan 8.210 nan 0.000 0.466 373 G N 5.174 113.917 108.800 -0.095 0.000 3.519 373 G HA2 0.075 4.038 3.960 0.006 0.000 0.269 373 G HA3 0.075 4.038 3.960 0.006 0.000 0.269 373 G C 0.046 174.879 174.900 -0.112 0.000 1.028 373 G CA -0.061 44.996 45.100 -0.073 0.000 0.809 373 G HN 0.568 nan 8.290 nan 0.000 0.521 374 N N 0.305 118.883 118.700 -0.203 0.000 2.264 374 N HA 0.080 4.823 4.740 0.006 0.000 0.288 374 N C 0.482 175.799 175.510 -0.322 0.000 1.094 374 N CA -0.387 52.549 53.050 -0.189 0.000 0.817 374 N CB 2.327 40.745 38.487 -0.116 0.000 1.604 374 N HN 0.045 nan 8.380 nan 0.000 0.473 375 E N 1.565 121.640 120.200 -0.207 0.000 2.160 375 E HA -0.254 4.099 4.350 0.006 0.000 0.195 375 E C 0.739 177.282 176.600 -0.095 0.000 0.991 375 E CA 1.434 57.749 56.400 -0.141 0.000 0.810 375 E CB 0.228 29.936 29.700 0.013 0.000 0.742 375 E HN 0.580 nan 8.360 nan 0.000 0.466 376 E N 0.950 121.099 120.200 -0.085 0.000 2.118 376 E HA -0.224 4.129 4.350 0.006 0.000 0.195 376 E C 1.663 178.226 176.600 -0.062 0.000 0.992 376 E CA 1.709 58.079 56.400 -0.051 0.000 0.804 376 E CB -0.051 29.622 29.700 -0.045 0.000 0.741 376 E HN 0.323 nan 8.360 nan 0.000 0.458 377 E N -1.205 118.924 120.200 -0.119 0.000 2.106 377 E HA -0.144 4.209 4.350 0.006 0.000 0.192 377 E C 1.685 178.276 176.600 -0.016 0.000 0.984 377 E CA 0.949 57.294 56.400 -0.091 0.000 0.806 377 E CB -0.264 29.364 29.700 -0.121 0.000 0.750 377 E HN 0.359 nan 8.360 nan 0.000 0.458 378 Y N 1.087 121.354 120.300 -0.055 0.000 2.224 378 Y HA -0.151 4.402 4.550 0.006 0.000 0.289 378 Y C 1.878 177.672 175.900 -0.177 0.000 1.146 378 Y CA 0.867 58.898 58.100 -0.114 0.000 1.182 378 Y CB -0.406 38.013 38.460 -0.068 0.000 0.983 378 Y HN -0.015 nan 8.280 nan 0.000 0.524 379 K N -0.268 120.159 120.400 0.046 0.000 2.057 379 K HA -0.155 4.169 4.320 0.006 0.000 0.207 379 K C 2.192 178.750 176.600 -0.070 0.000 1.049 379 K CA 1.087 57.362 56.287 -0.020 0.000 0.931 379 K CB -0.074 32.427 32.500 0.001 0.000 0.714 379 K HN 0.189 nan 8.250 nan 0.000 0.440 380 R N 0.633 121.092 120.500 -0.068 0.000 2.073 380 R HA -0.092 4.251 4.340 0.006 0.000 0.234 380 R C 2.371 178.566 176.300 -0.175 0.000 1.134 380 R CA 1.096 57.142 56.100 -0.089 0.000 0.952 380 R CB -1.032 29.225 30.300 -0.071 0.000 0.850 380 R HN 0.067 nan 8.270 nan 0.000 0.433 381 V N 1.686 121.459 119.914 -0.235 0.000 2.287 381 V HA -0.251 3.872 4.120 0.006 0.000 0.248 381 V C 2.660 178.399 176.094 -0.592 0.000 1.053 381 V CA 1.946 63.978 62.300 -0.445 0.000 1.027 381 V CB -0.953 30.495 31.823 -0.626 0.000 0.646 381 V HN 0.357 nan 8.190 nan 0.000 0.447 382 A N -0.299 122.218 122.820 -0.505 0.000 1.883 382 A HA -0.318 4.006 4.320 0.006 0.000 0.217 382 A C 2.300 179.643 177.584 -0.400 0.000 1.186 382 A CA 2.208 53.914 52.037 -0.553 0.000 0.624 382 A CB -0.620 18.262 19.000 -0.197 0.000 0.822 382 A HN 0.662 nan 8.150 nan 0.000 0.444 383 E N -1.025 119.039 120.200 -0.225 0.000 2.058 383 E HA -0.242 4.111 4.350 0.006 0.000 0.194 383 E C 2.001 178.502 176.600 -0.166 0.000 0.997 383 E CA 1.776 58.083 56.400 -0.155 0.000 0.801 383 E CB -0.181 29.488 29.700 -0.051 0.000 0.746 383 E HN 0.482 nan 8.360 nan 0.000 0.450 384 M N 0.479 119.960 119.600 -0.198 0.000 2.098 384 M HA -0.033 4.450 4.480 0.006 0.000 0.262 384 M C 2.511 178.703 176.300 -0.180 0.000 1.072 384 M CA 1.545 56.766 55.300 -0.132 0.000 1.133 384 M CB -1.433 30.998 32.600 -0.282 0.000 1.344 384 M HN 0.246 nan 8.290 nan 0.000 0.414 385 A N 0.138 122.595 122.820 -0.604 0.000 1.883 385 A HA -0.152 4.172 4.320 0.006 0.000 0.217 385 A C 1.829 179.230 177.584 -0.305 0.000 1.186 385 A CA 1.636 53.271 52.037 -0.669 0.000 0.624 385 A CB -0.962 17.391 19.000 -1.078 0.000 0.822 385 A HN 0.407 nan 8.150 nan 0.000 0.444 386 F N -0.343 119.481 119.950 -0.211 0.000 2.710 386 F HA 0.108 4.638 4.527 0.006 0.000 0.298 386 F C 1.593 177.279 175.800 -0.190 0.000 1.137 386 F CA 0.767 58.630 58.000 -0.229 0.000 1.444 386 F CB -0.703 38.100 39.000 -0.328 0.000 1.111 386 F HN 0.255 nan 8.300 nan 0.000 0.580 387 N N -2.310 116.354 118.700 -0.060 0.000 2.197 387 N HA 0.031 4.775 4.740 0.006 0.000 0.201 387 N C 0.205 175.534 175.510 -0.301 0.000 1.148 387 N CA 0.188 53.061 53.050 -0.295 0.000 0.883 387 N CB 0.116 38.095 38.487 -0.847 0.000 1.012 387 N HN 0.107 nan 8.380 nan 0.000 0.507 388 Y N 0.404 120.745 120.300 0.069 0.000 2.696 388 Y HA 0.328 4.881 4.550 0.006 0.000 0.260 388 Y C 0.351 176.298 175.900 0.079 0.000 1.165 388 Y CA -0.554 57.620 58.100 0.123 0.000 1.189 388 Y CB -0.263 38.328 38.460 0.219 0.000 1.180 388 Y HN 0.034 nan 8.280 nan 0.000 0.538 389 N N 0.141 118.950 118.700 0.182 0.000 2.776 389 N HA -0.232 4.511 4.740 0.006 0.000 0.250 389 N C -0.865 174.722 175.510 0.128 0.000 1.112 389 N CA -0.206 52.914 53.050 0.117 0.000 0.733 389 N CB -1.001 37.503 38.487 0.029 0.000 1.097 389 N HN 0.142 nan 8.380 nan 0.000 0.558 390 F N 0.535 120.553 119.950 0.113 0.000 2.538 390 F HA 0.204 4.734 4.527 0.006 0.000 0.371 390 F C 1.637 177.567 175.800 0.217 0.000 1.087 390 F CA 0.652 58.741 58.000 0.149 0.000 1.250 390 F CB 0.832 39.920 39.000 0.146 0.000 1.110 390 F HN 0.142 nan 8.300 nan 0.000 0.570 391 A N 2.779 125.787 122.820 0.312 0.000 2.218 391 A HA 0.513 4.837 4.320 0.006 0.000 0.209 391 A C 0.955 178.664 177.584 0.209 0.000 1.168 391 A CA 0.849 53.029 52.037 0.239 0.000 0.804 391 A CB -0.559 18.521 19.000 0.133 0.000 0.834 391 A HN 0.877 nan 8.150 nan 0.000 0.482 392 G N -1.823 107.162 108.800 0.309 0.000 2.667 392 G HA2 0.459 4.423 3.960 0.006 0.000 0.294 392 G HA3 0.459 4.423 3.960 0.006 0.000 0.294 392 G C -1.719 173.366 174.900 0.308 0.000 1.467 392 G CA -0.486 44.672 45.100 0.096 0.000 0.852 392 G HN 0.391 nan 8.290 nan 0.000 0.521 393 F N 1.197 121.138 119.950 -0.014 0.000 2.561 393 F HA 0.742 5.273 4.527 0.006 0.000 0.313 393 F C -0.431 175.476 175.800 0.179 0.000 1.126 393 F CA -0.607 57.466 58.000 0.122 0.000 0.918 393 F CB 2.538 41.615 39.000 0.128 0.000 1.199 393 F HN 0.423 nan 8.300 nan 0.000 0.444 394 T N 7.409 121.544 114.554 -0.698 0.000 2.770 394 T HA 0.437 4.790 4.350 0.006 0.000 0.283 394 T C -1.052 173.209 174.700 -0.731 0.000 0.988 394 T CA -0.404 61.471 62.100 -0.375 0.000 0.957 394 T CB 1.110 69.945 68.868 -0.055 0.000 0.930 394 T HN 0.569 nan 8.240 nan 0.000 0.443 395 L N 4.803 125.834 121.223 -0.319 0.000 2.290 395 L HA 0.572 4.916 4.340 0.006 0.000 0.284 395 L C -0.605 176.226 176.870 -0.065 0.000 1.078 395 L CA -0.514 54.266 54.840 -0.100 0.000 0.815 395 L CB 0.569 42.712 42.059 0.140 0.000 1.162 395 L HN 0.642 nan 8.230 nan 0.000 0.435 396 L N 6.667 127.882 121.223 -0.012 0.000 2.272 396 L HA 0.627 4.971 4.340 0.006 0.000 0.289 396 L C -0.529 176.367 176.870 0.043 0.000 1.032 396 L CA -0.296 54.544 54.840 0.001 0.000 0.810 396 L CB 0.484 42.544 42.059 0.002 0.000 1.205 396 L HN 0.862 nan 8.230 nan 0.000 0.422 397 R N 2.797 123.314 120.500 0.028 0.000 2.781 397 R HA 0.143 4.487 4.340 0.006 0.000 0.269 397 R C 0.165 176.472 176.300 0.013 0.000 1.025 397 R CA -0.574 55.536 56.100 0.017 0.000 0.914 397 R CB 1.030 31.355 30.300 0.040 0.000 1.236 397 R HN 0.601 nan 8.270 nan 0.000 0.465 398 Y N 1.701 121.920 120.300 -0.136 0.000 1.987 398 Y HA -0.484 4.070 4.550 0.006 0.000 0.222 398 Y C 1.853 177.604 175.900 -0.249 0.000 1.222 398 Y CA 3.171 61.161 58.100 -0.183 0.000 1.007 398 Y CB -0.257 38.139 38.460 -0.106 0.000 0.811 398 Y HN 0.719 nan 8.280 nan 0.000 0.530 399 Q N 0.168 119.942 119.800 -0.043 0.000 2.152 399 Q HA -0.219 4.125 4.340 0.006 0.000 0.206 399 Q C 1.758 177.621 176.000 -0.229 0.000 0.985 399 Q CA 1.914 57.521 55.803 -0.327 0.000 0.863 399 Q CB -0.529 28.198 28.738 -0.019 0.000 0.904 399 Q HN 0.602 nan 8.270 nan 0.000 0.422 400 D N -0.455 119.900 120.400 -0.075 0.000 2.158 400 D HA -0.143 4.501 4.640 0.006 0.000 0.197 400 D C 1.823 178.127 176.300 0.008 0.000 0.995 400 D CA 1.937 55.938 54.000 0.001 0.000 0.846 400 D CB -0.063 40.762 40.800 0.041 0.000 0.941 400 D HN 0.407 nan 8.370 nan 0.000 0.456 401 V N -2.748 117.126 119.914 -0.066 0.000 3.379 401 V HA 0.143 4.266 4.120 0.006 0.000 0.249 401 V C 2.080 178.147 176.094 -0.045 0.000 1.184 401 V CA 0.120 62.414 62.300 -0.010 0.000 1.106 401 V CB -0.113 31.697 31.823 -0.022 0.000 0.826 401 V HN -0.107 nan 8.190 nan 0.000 0.465 402 M N 0.772 120.204 119.600 -0.279 0.000 2.213 402 M HA 0.047 4.531 4.480 0.006 0.000 0.263 402 M C 1.452 177.745 176.300 -0.011 0.000 1.062 402 M CA 1.874 56.996 55.300 -0.296 0.000 1.105 402 M CB -0.546 31.535 32.600 -0.866 0.000 1.385 402 M HN 0.524 nan 8.290 nan 0.000 0.417 403 Y N -1.496 118.827 120.300 0.039 0.000 2.607 403 Y HA 0.410 4.964 4.550 0.006 0.000 0.266 403 Y C 0.002 175.943 175.900 0.068 0.000 1.178 403 Y CA -0.944 57.187 58.100 0.052 0.000 1.226 403 Y CB -0.808 37.680 38.460 0.048 0.000 1.144 403 Y HN 0.275 nan 8.280 nan 0.000 0.528 404 N N 0.232 119.059 118.700 0.212 0.000 2.640 404 N HA 0.159 4.903 4.740 0.006 0.000 0.262 404 N C -0.007 175.622 175.510 0.198 0.000 1.174 404 N CA -0.065 53.090 53.050 0.176 0.000 0.791 404 N CB 0.423 38.997 38.487 0.146 0.000 1.279 404 N HN 0.118 nan 8.380 nan 0.000 0.535 405 N N 0.266 119.088 118.700 0.203 0.000 2.149 405 N HA -0.219 4.525 4.740 0.006 0.000 0.188 405 N C 1.713 177.352 175.510 0.216 0.000 1.019 405 N CA 1.686 54.884 53.050 0.247 0.000 0.857 405 N CB 0.109 38.711 38.487 0.192 0.000 0.997 405 N HN 0.540 nan 8.380 nan 0.000 0.426 406 S N 0.779 116.578 115.700 0.165 0.000 2.383 406 S HA -0.062 4.412 4.470 0.006 0.000 0.227 406 S C 1.914 176.621 174.600 0.177 0.000 1.026 406 S CA 0.532 58.820 58.200 0.147 0.000 0.981 406 S CB -0.406 62.860 63.200 0.110 0.000 0.818 406 S HN 0.099 nan 8.310 nan 0.000 0.472 407 L N 0.984 122.324 121.223 0.194 0.000 2.027 407 L HA 0.179 4.523 4.340 0.006 0.000 0.206 407 L C 2.636 179.704 176.870 0.330 0.000 1.074 407 L CA 1.933 56.936 54.840 0.272 0.000 0.745 407 L CB -1.070 41.127 42.059 0.229 0.000 0.898 407 L HN 0.397 nan 8.230 nan 0.000 0.433 408 M N -0.682 119.065 119.600 0.245 0.000 2.149 408 M HA -0.092 4.392 4.480 0.006 0.000 0.261 408 M C 2.014 178.403 176.300 0.147 0.000 1.064 408 M CA 2.033 57.444 55.300 0.185 0.000 1.102 408 M CB -1.157 31.549 32.600 0.176 0.000 1.369 408 M HN 0.190 nan 8.290 nan 0.000 0.408 409 G N -0.411 108.486 108.800 0.162 0.000 2.408 409 G HA2 -0.180 3.784 3.960 0.006 0.000 0.217 409 G HA3 -0.180 3.784 3.960 0.006 0.000 0.217 409 G C 1.629 176.585 174.900 0.094 0.000 1.150 409 G CA 0.731 45.898 45.100 0.112 0.000 0.776 409 G HN 0.526 nan 8.290 nan 0.000 0.542 410 K N -0.612 119.886 120.400 0.163 0.000 2.155 410 K HA 0.045 4.369 4.320 0.006 0.000 0.203 410 K C 2.079 178.699 176.600 0.033 0.000 1.052 410 K CA 0.707 57.094 56.287 0.167 0.000 0.948 410 K CB -0.215 32.475 32.500 0.316 0.000 0.728 410 K HN 0.343 nan 8.250 nan 0.000 0.448 411 F N 2.609 122.449 119.950 -0.184 0.000 2.146 411 F HA -0.139 4.391 4.527 0.006 0.000 0.298 411 F C 2.279 177.864 175.800 -0.358 0.000 1.096 411 F CA 1.405 59.077 58.000 -0.548 0.000 1.275 411 F CB 0.001 38.693 39.000 -0.512 0.000 1.008 411 F HN -0.181 nan 8.300 nan 0.000 0.480 412 K N 0.206 120.568 120.400 -0.063 0.000 2.032 412 K HA -0.273 4.051 4.320 0.006 0.000 0.209 412 K C 1.955 178.422 176.600 -0.222 0.000 1.048 412 K CA 2.169 58.368 56.287 -0.147 0.000 0.927 412 K CB -0.579 31.861 32.500 -0.100 0.000 0.712 412 K HN 0.354 nan 8.250 nan 0.000 0.441 413 D N 0.159 120.462 120.400 -0.161 0.000 2.097 413 D HA -0.143 4.501 4.640 0.006 0.000 0.195 413 D C 1.954 178.134 176.300 -0.200 0.000 0.989 413 D CA 1.346 55.260 54.000 -0.143 0.000 0.827 413 D CB 0.053 40.810 40.800 -0.072 0.000 0.966 413 D HN 0.276 nan 8.370 nan 0.000 0.456 414 L N -0.857 120.213 121.223 -0.254 0.000 2.249 414 L HA 0.107 4.450 4.340 0.006 0.000 0.207 414 L C 1.895 178.567 176.870 -0.330 0.000 1.090 414 L CA 0.490 55.177 54.840 -0.254 0.000 0.802 414 L CB 0.119 42.062 42.059 -0.193 0.000 0.947 414 L HN 0.125 nan 8.230 nan 0.000 0.453 415 L N -1.903 118.911 121.223 -0.681 0.000 2.902 415 L HA 0.270 4.614 4.340 0.006 0.000 0.254 415 L C 1.548 178.075 176.870 -0.572 0.000 1.115 415 L CA 0.019 54.431 54.840 -0.712 0.000 0.947 415 L CB 0.214 41.521 42.059 -1.254 0.000 1.369 415 L HN 0.082 nan 8.230 nan 0.000 0.538 416 G N 1.782 110.159 108.800 -0.706 0.000 3.574 416 G HA2 0.332 4.295 3.960 0.006 0.000 0.262 416 G HA3 0.332 4.295 3.960 0.006 0.000 0.262 416 G C 0.219 175.023 174.900 -0.160 0.000 1.231 416 G CA 0.011 44.917 45.100 -0.323 0.000 1.608 416 G HN 0.036 nan 8.290 nan 0.000 0.628 417 V N -2.261 117.612 119.914 -0.067 0.000 2.617 417 V HA 0.744 4.868 4.120 0.006 0.000 0.298 417 V C -0.016 176.077 176.094 -0.002 0.000 1.048 417 V CA -0.690 61.556 62.300 -0.090 0.000 0.964 417 V CB 1.681 33.362 31.823 -0.237 0.000 1.004 417 V HN 0.003 nan 8.190 nan 0.000 0.466 418 T N 6.302 120.818 114.554 -0.063 0.000 2.756 418 T HA 0.481 4.835 4.350 0.006 0.000 0.290 418 T C -2.565 172.087 174.700 -0.080 0.000 0.985 418 T CA -0.808 61.266 62.100 -0.044 0.000 0.955 418 T CB 1.336 70.172 68.868 -0.053 0.000 0.930 418 T HN 0.815 nan 8.240 nan 0.000 0.451 419 P HA 0.378 nan 4.420 nan 0.000 0.280 419 P C -0.913 176.333 177.300 -0.089 0.000 1.244 419 P CA -0.412 62.631 63.100 -0.096 0.000 0.784 419 P CB 1.324 32.994 31.700 -0.049 0.000 0.913 420 V N 4.810 124.655 119.914 -0.114 0.000 2.760 420 V HA 0.432 4.556 4.120 0.006 0.000 0.309 420 V C -0.537 175.502 176.094 -0.092 0.000 1.077 420 V CA -1.138 61.102 62.300 -0.100 0.000 0.910 420 V CB 2.194 33.942 31.823 -0.125 0.000 1.008 420 V HN 0.443 nan 8.190 nan 0.000 0.424 421 M N 6.211 125.775 119.600 -0.060 0.000 2.188 421 M HA 0.473 4.956 4.480 0.006 0.000 0.354 421 M C -0.425 175.864 176.300 -0.018 0.000 1.342 421 M CA 0.702 55.979 55.300 -0.038 0.000 1.117 421 M CB 0.496 33.082 32.600 -0.024 0.000 1.670 421 M HN 0.691 nan 8.290 nan 0.000 0.466 422 Q N 2.719 122.527 119.800 0.013 0.000 2.423 422 Q HA 0.517 4.861 4.340 0.006 0.000 0.278 422 Q C -1.084 174.985 176.000 0.116 0.000 1.097 422 Q CA -0.563 55.301 55.803 0.102 0.000 0.809 422 Q CB 2.138 30.980 28.738 0.174 0.000 1.391 422 Q HN 0.635 nan 8.270 nan 0.000 0.428 423 T N 2.022 116.671 114.554 0.159 0.000 2.749 423 T HA 0.500 4.854 4.350 0.006 0.000 0.287 423 T C 0.090 174.857 174.700 0.112 0.000 0.970 423 T CA -0.448 61.715 62.100 0.105 0.000 0.980 423 T CB 0.398 69.314 68.868 0.080 0.000 0.924 423 T HN 0.240 nan 8.240 nan 0.000 0.456 424 I N 4.112 124.725 120.570 0.071 0.000 2.359 424 I HA 0.467 4.641 4.170 0.006 0.000 0.294 424 I C -0.181 175.996 176.117 0.100 0.000 0.987 424 I CA -0.855 60.480 61.300 0.057 0.000 1.225 424 I CB 1.390 39.371 38.000 -0.030 0.000 1.366 424 I HN 0.310 nan 8.210 nan 0.000 0.466 425 V N 6.992 126.984 119.914 0.130 0.000 2.531 425 V HA 0.513 4.637 4.120 0.006 0.000 0.301 425 V C -0.209 175.998 176.094 0.188 0.000 1.034 425 V CA -0.697 61.686 62.300 0.138 0.000 0.865 425 V CB 2.594 34.469 31.823 0.087 0.000 0.995 425 V HN 0.432 nan 8.190 nan 0.000 0.424 426 V N 4.978 125.031 119.914 0.231 0.000 2.487 426 V HA 0.528 4.652 4.120 0.006 0.000 0.298 426 V C -0.098 176.161 176.094 0.275 0.000 1.028 426 V CA -0.902 61.559 62.300 0.269 0.000 0.860 426 V CB 1.764 33.778 31.823 0.318 0.000 0.991 426 V HN 0.849 nan 8.190 nan 0.000 0.427 427 K N 2.581 123.122 120.400 0.235 0.000 2.211 427 K HA 0.540 4.863 4.320 0.006 0.000 0.237 427 K C 0.146 176.886 176.600 0.233 0.000 1.002 427 K CA -0.901 55.511 56.287 0.210 0.000 0.885 427 K CB 0.714 33.298 32.500 0.140 0.000 1.136 427 K HN 0.640 nan 8.250 nan 0.000 0.448 428 N N -0.600 118.210 118.700 0.184 0.000 2.725 428 N HA -0.152 4.592 4.740 0.006 0.000 0.249 428 N C -0.853 174.705 175.510 0.080 0.000 1.103 428 N CA 0.481 53.620 53.050 0.148 0.000 0.707 428 N CB -1.606 36.982 38.487 0.169 0.000 1.043 428 N HN 0.205 nan 8.380 nan 0.000 0.553 429 V N 2.000 121.929 119.914 0.024 0.000 2.455 429 V HA 0.163 4.287 4.120 0.006 0.000 0.273 429 V C -1.096 174.750 176.094 -0.415 0.000 1.045 429 V CA -0.874 61.193 62.300 -0.389 0.000 0.976 429 V CB 1.176 32.813 31.823 -0.309 0.000 0.993 429 V HN 0.071 nan 8.190 nan 0.000 0.475 430 P HA 0.097 nan 4.420 nan 0.000 0.225 430 P C 0.297 177.393 177.300 -0.340 0.000 1.768 430 P CA -0.150 62.723 63.100 -0.378 0.000 0.943 430 P CB -0.488 31.014 31.700 -0.330 0.000 1.936 431 T N -1.868 112.519 114.554 -0.279 0.000 2.904 431 T HA 0.402 4.755 4.350 0.006 0.000 0.290 431 T C 0.212 174.833 174.700 -0.132 0.000 1.018 431 T CA -0.285 61.680 62.100 -0.225 0.000 1.075 431 T CB 1.419 70.198 68.868 -0.149 0.000 0.986 431 T HN 0.092 nan 8.240 nan 0.000 0.523 432 T N 0.373 114.859 114.554 -0.113 0.000 2.888 432 T HA 0.505 4.859 4.350 0.006 0.000 0.288 432 T C -0.378 174.283 174.700 -0.065 0.000 1.063 432 T CA -1.000 61.052 62.100 -0.079 0.000 1.010 432 T CB 0.939 69.769 68.868 -0.064 0.000 1.214 432 T HN 0.771 nan 8.240 nan 0.000 0.533 433 I N 2.264 122.804 120.570 -0.051 0.000 2.828 433 I HA 0.354 4.528 4.170 0.006 0.000 0.292 433 I C 1.328 177.428 176.117 -0.028 0.000 1.206 433 I CA 1.912 63.189 61.300 -0.038 0.000 1.420 433 I CB -0.190 37.794 38.000 -0.028 0.000 1.368 433 I HN 0.966 nan 8.210 nan 0.000 0.556 434 G N 4.689 113.479 108.800 -0.017 0.000 2.213 434 G HA2 -0.215 3.748 3.960 0.006 0.000 0.236 434 G HA3 -0.215 3.748 3.960 0.006 0.000 0.236 434 G C 0.100 174.992 174.900 -0.013 0.000 0.991 434 G CA 0.127 45.222 45.100 -0.007 0.000 0.629 434 G HN 0.673 nan 8.290 nan 0.000 0.517 435 D N 0.999 121.376 120.400 -0.038 0.000 2.313 435 D HA 0.596 5.239 4.640 0.006 0.000 0.247 435 D C 0.244 176.475 176.300 -0.115 0.000 1.094 435 D CA 0.690 54.634 54.000 -0.093 0.000 0.925 435 D CB 1.308 42.007 40.800 -0.169 0.000 1.188 435 D HN 0.106 nan 8.370 nan 0.000 0.430 436 T N 0.321 114.751 114.554 -0.206 0.000 2.893 436 T HA 0.395 4.749 4.350 0.006 0.000 0.293 436 T C -0.333 174.011 174.700 -0.592 0.000 1.027 436 T CA -0.636 61.264 62.100 -0.333 0.000 0.988 436 T CB 1.747 70.546 68.868 -0.115 0.000 1.043 436 T HN -0.022 nan 8.240 nan 0.000 0.461 437 V N 3.494 122.768 119.914 -1.067 0.000 2.472 437 V HA 0.590 4.714 4.120 0.006 0.000 0.290 437 V C -1.092 174.574 176.094 -0.713 0.000 1.037 437 V CA -0.568 61.192 62.300 -0.900 0.000 0.908 437 V CB 0.738 31.847 31.823 -1.189 0.000 0.985 437 V HN 0.791 nan 8.190 nan 0.000 0.454 438 Y N 3.851 123.655 120.300 -0.827 0.000 2.665 438 Y HA 0.776 5.330 4.550 0.005 0.000 0.336 438 Y C 0.109 175.684 175.900 -0.543 0.000 1.085 438 Y CA -1.139 56.527 58.100 -0.724 0.000 1.096 438 Y CB 1.936 39.795 38.460 -1.001 0.000 1.301 438 Y HN 0.613 nan 8.280 nan 0.000 0.493 439 I N -1.239 119.337 120.570 0.010 0.000 2.730 439 I HA 0.894 5.067 4.170 0.006 0.000 0.298 439 I C -0.936 175.373 176.117 0.321 0.000 1.089 439 I CA -0.677 60.745 61.300 0.204 0.000 1.041 439 I CB 2.535 40.604 38.000 0.115 0.000 1.235 439 I HN 0.536 nan 8.210 nan 0.000 0.423 440 T N 2.328 117.128 114.554 0.409 0.000 2.894 440 T HA 0.825 5.179 4.350 0.006 0.000 0.309 440 T C -0.613 174.073 174.700 -0.023 0.000 1.208 440 T CA -0.134 62.123 62.100 0.263 0.000 1.016 440 T CB 1.798 70.925 68.868 0.432 0.000 1.192 440 T HN 1.224 nan 8.240 nan 0.000 0.491 441 G N 1.184 109.711 108.800 -0.454 0.000 2.827 441 G HA2 0.362 4.326 3.960 0.006 0.000 0.296 441 G HA3 0.362 4.326 3.960 0.006 0.000 0.296 441 G C 0.614 174.651 174.900 -1.439 0.000 1.362 441 G CA -0.148 44.334 45.100 -1.029 0.000 0.809 441 G HN 0.843 nan 8.290 nan 0.000 0.522 442 N N -0.977 117.061 118.700 -1.104 0.000 2.188 442 N HA -0.042 4.702 4.740 0.006 0.000 0.184 442 N C 0.885 176.216 175.510 -0.298 0.000 1.018 442 N CA 0.242 52.920 53.050 -0.619 0.000 0.858 442 N CB 0.164 38.628 38.487 -0.037 0.000 0.989 442 N HN 0.234 nan 8.380 nan 0.000 0.426 443 R N -0.013 120.342 120.500 -0.241 0.000 2.615 443 R HA 0.307 4.651 4.340 0.006 0.000 0.270 443 R C 1.123 177.327 176.300 -0.160 0.000 1.081 443 R CA 0.077 56.077 56.100 -0.167 0.000 1.154 443 R CB 0.608 30.804 30.300 -0.174 0.000 1.063 443 R HN 0.187 nan 8.270 nan 0.000 0.519 444 A N 1.967 124.728 122.820 -0.099 0.000 1.978 444 A HA -0.181 4.143 4.320 0.006 0.000 0.220 444 A C 1.609 179.137 177.584 -0.094 0.000 1.170 444 A CA 1.499 53.503 52.037 -0.055 0.000 0.636 444 A CB -0.355 18.675 19.000 0.051 0.000 0.810 444 A HN 0.830 nan 8.150 nan 0.000 0.448 445 E N 0.236 120.311 120.200 -0.209 0.000 2.401 445 E HA -0.103 4.251 4.350 0.006 0.000 0.199 445 E C 1.203 177.678 176.600 -0.208 0.000 1.023 445 E CA 0.727 56.946 56.400 -0.301 0.000 0.859 445 E CB -0.386 28.989 29.700 -0.542 0.000 0.780 445 E HN 0.661 nan 8.360 nan 0.000 0.523 446 L N -0.230 120.881 121.223 -0.187 0.000 2.808 446 L HA 0.304 4.648 4.340 0.006 0.000 0.246 446 L C 1.103 177.918 176.870 -0.092 0.000 1.153 446 L CA 0.229 54.975 54.840 -0.158 0.000 0.956 446 L CB 0.389 42.317 42.059 -0.217 0.000 1.270 446 L HN 0.289 nan 8.230 nan 0.000 0.528 447 G N -0.710 108.052 108.800 -0.065 0.000 2.176 447 G HA2 -0.312 3.651 3.960 0.006 0.000 0.253 447 G HA3 -0.312 3.651 3.960 0.006 0.000 0.253 447 G C 0.554 175.526 174.900 0.119 0.000 0.979 447 G CA 0.154 45.300 45.100 0.077 0.000 0.641 447 G HN 0.239 nan 8.290 nan 0.000 0.530 448 S N -1.585 114.086 115.700 -0.048 0.000 3.550 448 S HA -0.279 4.194 4.470 0.006 0.000 0.372 448 S C 1.040 175.712 174.600 0.121 0.000 0.966 448 S CA 1.635 59.809 58.200 -0.044 0.000 1.229 448 S CB -2.057 61.189 63.200 0.076 0.000 0.917 448 S HN 1.812 nan 8.310 nan 0.000 0.496 449 W N -1.446 119.934 121.300 0.134 0.000 3.520 449 W HA -0.224 4.440 4.660 0.006 0.000 0.305 449 W C 0.270 176.855 176.519 0.111 0.000 1.150 449 W CA 0.649 58.071 57.345 0.129 0.000 0.656 449 W CB -1.430 28.063 29.460 0.055 0.000 2.198 449 W HN 0.691 nan 8.180 nan 0.000 1.417 450 D N 0.990 121.561 120.400 0.285 0.000 2.264 450 D HA 0.176 4.819 4.640 0.006 0.000 0.250 450 D C 1.272 177.629 176.300 0.094 0.000 1.113 450 D CA 1.051 55.144 54.000 0.156 0.000 0.871 450 D CB 1.347 42.209 40.800 0.104 0.000 1.167 450 D HN 0.073 nan 8.370 nan 0.000 0.447 451 T N 0.798 115.336 114.554 -0.026 0.000 3.054 451 T HA 0.120 4.473 4.350 0.006 0.000 0.255 451 T C 1.165 175.794 174.700 -0.119 0.000 1.035 451 T CA -0.199 61.802 62.100 -0.166 0.000 0.941 451 T CB 0.467 69.032 68.868 -0.503 0.000 1.026 451 T HN 0.197 nan 8.240 nan 0.000 0.533 452 K N 1.649 121.982 120.400 -0.112 0.000 2.108 452 K HA 0.233 4.556 4.320 0.006 0.000 0.204 452 K C 2.118 178.633 176.600 -0.143 0.000 1.036 452 K CA 0.974 57.186 56.287 -0.126 0.000 0.965 452 K CB -0.134 32.291 32.500 -0.125 0.000 0.804 452 K HN 0.438 nan 8.250 nan 0.000 0.454 453 Q N -0.932 118.729 119.800 -0.231 0.000 2.431 453 Q HA 0.105 4.449 4.340 0.006 0.000 0.244 453 Q C 1.049 177.012 176.000 -0.062 0.000 0.880 453 Q CA 0.327 55.991 55.803 -0.232 0.000 0.954 453 Q CB 0.430 28.915 28.738 -0.422 0.000 1.105 453 Q HN 0.237 nan 8.270 nan 0.000 0.558 454 Y N 0.774 121.072 120.300 -0.003 0.000 2.458 454 Y HA 0.229 4.783 4.550 0.006 0.000 0.256 454 Y C -1.858 174.072 175.900 0.049 0.000 1.159 454 Y CA -2.385 55.714 58.100 -0.001 0.000 1.261 454 Y CB -0.991 37.468 38.460 -0.001 0.000 1.119 454 Y HN 0.046 nan 8.280 nan 0.000 0.524 455 P HA 0.017 nan 4.420 nan 0.000 0.269 455 P C -0.049 177.430 177.300 0.299 0.000 1.215 455 P CA 0.438 63.706 63.100 0.281 0.000 0.780 455 P CB 1.529 33.423 31.700 0.323 0.000 0.898 456 I N 1.560 122.278 120.570 0.248 0.000 2.315 456 I HA 0.209 4.383 4.170 0.006 0.000 0.291 456 I C 1.132 177.263 176.117 0.023 0.000 1.006 456 I CA -0.587 60.788 61.300 0.126 0.000 1.265 456 I CB 0.864 38.884 38.000 0.032 0.000 1.387 456 I HN 0.357 nan 8.210 nan 0.000 0.475 457 Q N 5.055 124.762 119.800 -0.156 0.000 2.327 457 Q HA 0.346 4.689 4.340 0.006 0.000 0.254 457 Q C -1.268 174.443 176.000 -0.482 0.000 0.952 457 Q CA -0.445 54.960 55.803 -0.663 0.000 0.884 457 Q CB 1.096 29.414 28.738 -0.700 0.000 1.224 457 Q HN 0.450 nan 8.270 nan 0.000 0.422 458 L N 3.343 124.258 121.223 -0.513 0.000 2.304 458 L HA 0.497 4.840 4.340 0.006 0.000 0.268 458 L C -1.297 175.440 176.870 -0.221 0.000 1.010 458 L CA -0.462 54.278 54.840 -0.167 0.000 0.813 458 L CB 1.403 43.491 42.059 0.047 0.000 1.315 458 L HN 0.595 nan 8.230 nan 0.000 0.445 459 Y N -0.107 120.286 120.300 0.155 0.000 2.409 459 Y HA 0.367 4.920 4.550 0.006 0.000 0.343 459 Y C -0.620 175.156 175.900 -0.206 0.000 0.973 459 Y CA -0.720 57.401 58.100 0.036 0.000 1.064 459 Y CB 1.245 39.671 38.460 -0.056 0.000 1.207 459 Y HN 0.367 nan 8.280 nan 0.000 0.452 460 Y N 3.164 123.026 120.300 -0.730 0.000 2.425 460 Y HA 0.149 4.702 4.550 0.006 0.000 0.331 460 Y C -0.062 175.509 175.900 -0.548 0.000 1.157 460 Y CA -0.404 56.955 58.100 -1.234 0.000 1.372 460 Y CB 0.571 38.122 38.460 -1.513 0.000 1.253 460 Y HN 0.576 nan 8.280 nan 0.000 0.536 461 D N 3.768 123.496 120.400 -1.120 0.000 2.472 461 D HA 0.090 4.734 4.640 0.006 0.000 0.234 461 D C 0.671 176.317 176.300 -1.089 0.000 1.088 461 D CA 0.069 53.590 54.000 -0.799 0.000 0.882 461 D CB 0.850 41.375 40.800 -0.459 0.000 1.037 461 D HN 0.680 nan 8.370 nan 0.000 0.520 462 S N 2.613 117.801 115.700 -0.854 0.000 2.469 462 S HA -0.167 4.306 4.470 0.006 0.000 0.238 462 S C 1.362 175.911 174.600 -0.085 0.000 0.998 462 S CA 0.861 58.793 58.200 -0.446 0.000 0.957 462 S CB -0.489 62.691 63.200 -0.033 0.000 0.764 462 S HN 0.639 nan 8.310 nan 0.000 0.514 463 H N 1.105 120.003 119.070 -0.286 0.000 2.431 463 H HA 0.101 4.661 4.556 0.006 0.000 0.295 463 H C 2.169 177.408 175.328 -0.149 0.000 1.038 463 H CA 1.086 57.032 56.048 -0.170 0.000 1.360 463 H CB 0.137 29.817 29.762 -0.137 0.000 1.433 463 H HN 0.685 nan 8.280 nan 0.000 0.536 464 S N 0.135 115.798 115.700 -0.062 0.000 2.539 464 S HA -0.014 4.460 4.470 0.006 0.000 0.221 464 S C 0.706 175.260 174.600 -0.078 0.000 0.987 464 S CA 0.233 58.397 58.200 -0.061 0.000 0.929 464 S CB 0.085 63.250 63.200 -0.059 0.000 0.832 464 S HN 0.448 nan 8.310 nan 0.000 0.492 465 N N 2.005 120.600 118.700 -0.174 0.000 2.725 465 N HA -0.173 4.571 4.740 0.006 0.000 0.249 465 N C -1.035 174.494 175.510 0.032 0.000 1.103 465 N CA 1.375 54.381 53.050 -0.074 0.000 0.707 465 N CB -1.665 36.870 38.487 0.080 0.000 1.043 465 N HN 0.867 nan 8.380 nan 0.000 0.553 466 D N -2.129 118.201 120.400 -0.117 0.000 2.533 466 D HA 0.641 5.285 4.640 0.006 0.000 0.247 466 D C -0.786 175.488 176.300 -0.043 0.000 1.056 466 D CA -0.630 53.412 54.000 0.070 0.000 1.054 466 D CB 0.054 40.908 40.800 0.089 0.000 1.400 466 D HN 0.164 nan 8.370 nan 0.000 0.533 467 W N -0.150 121.206 121.300 0.093 0.000 2.478 467 W HA 0.605 5.268 4.660 0.005 0.000 0.318 467 W C 0.220 176.771 176.519 0.053 0.000 1.062 467 W CA -0.565 56.831 57.345 0.085 0.000 1.210 467 W CB 1.536 31.038 29.460 0.071 0.000 1.325 467 W HN 0.505 nan 8.180 nan 0.000 0.496 468 R N 1.969 122.591 120.500 0.204 0.000 2.795 468 R HA 1.011 5.355 4.340 0.006 0.000 0.268 468 R C -0.540 175.861 176.300 0.168 0.000 1.041 468 R CA -1.414 54.773 56.100 0.145 0.000 0.927 468 R CB 1.703 32.040 30.300 0.061 0.000 1.235 468 R HN 0.617 nan 8.270 nan 0.000 0.463 469 G N -0.028 108.847 108.800 0.124 0.000 2.596 469 G HA2 0.220 4.184 3.960 0.006 0.000 0.296 469 G HA3 0.220 4.184 3.960 0.006 0.000 0.296 469 G C -1.860 173.082 174.900 0.070 0.000 1.513 469 G CA -1.068 44.116 45.100 0.140 0.000 0.851 469 G HN 0.561 nan 8.290 nan 0.000 0.548 470 N N 0.168 118.894 118.700 0.043 0.000 2.408 470 N HA 0.467 5.211 4.740 0.006 0.000 0.257 470 N C -0.397 175.123 175.510 0.017 0.000 1.064 470 N CA -0.321 52.741 53.050 0.020 0.000 0.952 470 N CB 1.884 40.367 38.487 -0.005 0.000 1.093 470 N HN 0.228 nan 8.380 nan 0.000 0.490 471 V N 2.635 122.551 119.914 0.004 0.000 2.628 471 V HA 0.309 4.432 4.120 0.006 0.000 0.306 471 V C 0.232 176.298 176.094 -0.046 0.000 1.045 471 V CA -0.904 61.381 62.300 -0.025 0.000 0.905 471 V CB 2.090 33.879 31.823 -0.057 0.000 0.997 471 V HN 0.255 nan 8.190 nan 0.000 0.436 472 V N 5.845 125.720 119.914 -0.064 0.000 2.432 472 V HA 0.411 4.534 4.120 0.006 0.000 0.271 472 V C -0.000 176.008 176.094 -0.143 0.000 1.046 472 V CA -0.012 62.234 62.300 -0.090 0.000 0.945 472 V CB 0.738 32.514 31.823 -0.078 0.000 0.992 472 V HN 0.581 nan 8.190 nan 0.000 0.471 473 L N 6.629 127.754 121.223 -0.162 0.000 2.309 473 L HA 0.621 4.965 4.340 0.006 0.000 0.261 473 L C -2.494 174.225 176.870 -0.251 0.000 1.021 473 L CA -2.100 52.612 54.840 -0.214 0.000 0.823 473 L CB 3.084 45.031 42.059 -0.187 0.000 1.366 473 L HN 0.372 nan 8.230 nan 0.000 0.423 474 P HA 0.184 nan 4.420 nan 0.000 0.287 474 P C -0.771 176.384 177.300 -0.243 0.000 1.307 474 P CA -0.229 62.693 63.100 -0.296 0.000 0.777 474 P CB 1.298 32.782 31.700 -0.360 0.000 0.883 475 A N 4.109 126.802 122.820 -0.211 0.000 2.498 475 A HA 0.067 4.391 4.320 0.006 0.000 0.239 475 A C 0.879 178.355 177.584 -0.179 0.000 1.068 475 A CA 0.014 51.929 52.037 -0.203 0.000 0.766 475 A CB -0.695 18.209 19.000 -0.160 0.000 1.003 475 A HN 0.696 nan 8.150 nan 0.000 0.497 476 E N -0.600 119.489 120.200 -0.185 0.000 2.586 476 E HA -0.191 4.162 4.350 0.006 0.000 0.259 476 E C -0.396 176.132 176.600 -0.121 0.000 1.107 476 E CA 0.685 57.001 56.400 -0.140 0.000 0.754 476 E CB -1.130 28.508 29.700 -0.104 0.000 1.335 476 E HN 0.586 nan 8.360 nan 0.000 0.411 477 R N 0.617 121.033 120.500 -0.139 0.000 2.740 477 R HA 0.387 4.731 4.340 0.006 0.000 0.282 477 R C -0.055 176.200 176.300 -0.075 0.000 0.969 477 R CA -0.955 55.079 56.100 -0.110 0.000 0.918 477 R CB 0.963 31.177 30.300 -0.144 0.000 1.175 477 R HN -0.015 nan 8.270 nan 0.000 0.464 478 N N 2.641 121.323 118.700 -0.031 0.000 2.514 478 N HA 0.376 5.120 4.740 0.006 0.000 0.277 478 N C 0.169 175.700 175.510 0.036 0.000 1.126 478 N CA -0.106 52.959 53.050 0.024 0.000 0.978 478 N CB 1.219 39.729 38.487 0.038 0.000 1.106 478 N HN 0.491 nan 8.380 nan 0.000 0.461 479 I N -2.327 118.306 120.570 0.106 0.000 2.865 479 I HA 0.592 4.766 4.170 0.006 0.000 0.302 479 I C -0.767 175.469 176.117 0.198 0.000 1.140 479 I CA -0.860 60.511 61.300 0.118 0.000 1.021 479 I CB 2.609 40.678 38.000 0.114 0.000 1.233 479 I HN 0.204 nan 8.210 nan 0.000 0.427 480 E N 3.707 124.008 120.200 0.168 0.000 2.293 480 E HA 0.674 5.028 4.350 0.006 0.000 0.270 480 E C -1.711 175.004 176.600 0.191 0.000 0.879 480 E CA -0.602 55.900 56.400 0.170 0.000 0.756 480 E CB 2.920 32.752 29.700 0.219 0.000 1.208 480 E HN 0.601 nan 8.360 nan 0.000 0.428 481 F N -0.807 119.190 119.950 0.078 0.000 2.741 481 F HA 0.667 5.198 4.527 0.006 0.000 0.313 481 F C -1.540 174.427 175.800 0.279 0.000 1.153 481 F CA -1.084 56.952 58.000 0.061 0.000 0.931 481 F CB 1.442 40.409 39.000 -0.055 0.000 1.335 481 F HN 0.130 nan 8.300 nan 0.000 0.460 482 K N 1.113 121.862 120.400 0.582 0.000 2.527 482 K HA 0.791 5.114 4.320 0.006 0.000 0.260 482 K C -1.289 175.646 176.600 0.559 0.000 0.937 482 K CA -1.086 55.492 56.287 0.485 0.000 0.826 482 K CB 2.697 35.559 32.500 0.603 0.000 1.359 482 K HN 0.981 nan 8.250 nan 0.000 0.434 483 A N 1.956 124.998 122.820 0.369 0.000 2.279 483 A HA 0.852 5.176 4.320 0.006 0.000 0.303 483 A C -0.822 176.928 177.584 0.277 0.000 1.108 483 A CA -0.360 51.855 52.037 0.296 0.000 0.830 483 A CB 0.050 19.222 19.000 0.287 0.000 1.106 483 A HN 0.635 nan 8.150 nan 0.000 0.493 484 F N -1.194 118.754 119.950 -0.004 0.000 2.668 484 F HA 0.756 5.286 4.527 0.006 0.000 0.309 484 F C -1.192 174.560 175.800 -0.080 0.000 1.117 484 F CA -1.342 56.548 58.000 -0.183 0.000 0.951 484 F CB 0.936 39.318 39.000 -1.030 0.000 1.323 484 F HN 0.394 nan 8.300 nan 0.000 0.451 485 I N 2.183 122.790 120.570 0.062 0.000 2.392 485 I HA 0.423 4.597 4.170 0.006 0.000 0.295 485 I C -0.529 175.567 176.117 -0.034 0.000 0.985 485 I CA -0.772 60.438 61.300 -0.151 0.000 1.221 485 I CB 1.900 39.781 38.000 -0.198 0.000 1.366 485 I HN 0.618 nan 8.210 nan 0.000 0.467 486 K N 4.668 125.019 120.400 -0.082 0.000 2.413 486 K HA 0.366 4.690 4.320 0.006 0.000 0.257 486 K C -0.125 176.458 176.600 -0.028 0.000 0.946 486 K CA -0.463 55.818 56.287 -0.010 0.000 0.823 486 K CB 1.468 33.952 32.500 -0.026 0.000 1.109 486 K HN 0.795 nan 8.250 nan 0.000 0.427 487 S N 2.435 118.122 115.700 -0.020 0.000 2.606 487 S HA 0.023 4.496 4.470 0.006 0.000 0.257 487 S C 1.122 175.718 174.600 -0.007 0.000 1.327 487 S CA -0.210 57.977 58.200 -0.022 0.000 0.984 487 S CB 0.896 64.087 63.200 -0.014 0.000 0.941 487 S HN 0.781 nan 8.310 nan 0.000 0.576 488 K N 0.156 120.553 120.400 -0.005 0.000 2.209 488 K HA -0.169 4.155 4.320 0.006 0.000 0.204 488 K C 0.969 177.573 176.600 0.007 0.000 1.048 488 K CA 1.797 58.087 56.287 0.006 0.000 0.940 488 K CB -0.749 31.753 32.500 0.004 0.000 0.729 488 K HN 0.798 nan 8.250 nan 0.000 0.451 489 D N -0.757 119.645 120.400 0.002 0.000 2.355 489 D HA 0.073 4.716 4.640 0.006 0.000 0.218 489 D C 1.230 177.529 176.300 -0.001 0.000 1.004 489 D CA 0.643 54.644 54.000 0.002 0.000 0.880 489 D CB 0.539 41.340 40.800 0.001 0.000 0.911 489 D HN 0.410 nan 8.370 nan 0.000 0.528 490 G N -0.257 108.540 108.800 -0.005 0.000 2.218 490 G HA2 -0.241 3.723 3.960 0.006 0.000 0.216 490 G HA3 -0.241 3.723 3.960 0.006 0.000 0.216 490 G C 0.498 175.385 174.900 -0.022 0.000 0.994 490 G CA 0.130 45.220 45.100 -0.017 0.000 0.637 490 G HN 0.717 nan 8.290 nan 0.000 0.505 491 T N -0.586 113.962 114.554 -0.011 0.000 2.913 491 T HA 0.581 4.935 4.350 0.006 0.000 0.297 491 T C 0.401 175.102 174.700 0.001 0.000 1.029 491 T CA -0.218 61.879 62.100 -0.007 0.000 1.104 491 T CB 2.471 71.340 68.868 0.002 0.000 0.964 491 T HN 0.760 nan 8.240 nan 0.000 0.532 492 V N 4.349 124.262 119.914 -0.001 0.000 2.405 492 V HA 0.138 4.261 4.120 0.006 0.000 0.264 492 V C 1.431 177.545 176.094 0.033 0.000 1.048 492 V CA -0.292 62.010 62.300 0.003 0.000 0.966 492 V CB 0.311 32.081 31.823 -0.088 0.000 1.015 492 V HN 0.902 nan 8.190 nan 0.000 0.477 493 K N 2.948 123.372 120.400 0.040 0.000 2.076 493 K HA 0.089 4.412 4.320 0.006 0.000 0.204 493 K C 0.604 177.276 176.600 0.121 0.000 1.051 493 K CA 1.119 57.441 56.287 0.058 0.000 0.949 493 K CB 0.201 32.714 32.500 0.022 0.000 0.726 493 K HN 0.785 nan 8.250 nan 0.000 0.443 494 S N -1.150 114.646 115.700 0.161 0.000 2.595 494 S HA 0.402 4.876 4.470 0.006 0.000 0.270 494 S C -1.815 172.979 174.600 0.323 0.000 1.145 494 S CA -1.205 57.181 58.200 0.310 0.000 0.825 494 S CB 0.645 64.086 63.200 0.401 0.000 1.107 494 S HN 0.216 nan 8.310 nan 0.000 0.461 495 W N 1.092 122.489 121.300 0.162 0.000 2.655 495 W HA 0.632 5.296 4.660 0.007 0.000 0.358 495 W C 0.408 176.487 176.519 -0.733 0.000 1.100 495 W CA -0.560 56.738 57.345 -0.077 0.000 1.195 495 W CB 1.109 30.509 29.460 -0.101 0.000 1.403 495 W HN 0.923 nan 8.180 nan 0.000 0.589 496 Q N 0.683 120.051 119.800 -0.719 0.000 2.361 496 Q HA 0.015 4.359 4.340 0.006 0.000 0.276 496 Q C 0.984 176.621 176.000 -0.606 0.000 1.022 496 Q CA 0.742 55.833 55.803 -1.187 0.000 0.898 496 Q CB 1.099 29.545 28.738 -0.488 0.000 1.246 496 Q HN 0.650 nan 8.270 nan 0.000 0.410 497 T N 3.628 117.811 114.554 -0.618 0.000 2.580 497 T HA -0.102 4.251 4.350 0.006 0.000 0.265 497 T C 0.698 175.282 174.700 -0.194 0.000 1.063 497 T CA 0.932 62.855 62.100 -0.295 0.000 1.170 497 T CB 0.065 68.817 68.868 -0.194 0.000 0.863 497 T HN 0.462 nan 8.240 nan 0.000 0.418 498 I N 1.339 121.808 120.570 -0.170 0.000 2.460 498 I HA 0.321 4.495 4.170 0.006 0.000 0.298 498 I C 0.261 176.301 176.117 -0.128 0.000 0.989 498 I CA -1.005 60.218 61.300 -0.127 0.000 1.173 498 I CB 1.291 39.235 38.000 -0.094 0.000 1.338 498 I HN 0.287 nan 8.210 nan 0.000 0.456 499 Q N 4.790 124.521 119.800 -0.115 0.000 2.297 499 Q HA 0.080 4.424 4.340 0.006 0.000 0.267 499 Q C -0.661 175.240 176.000 -0.164 0.000 1.006 499 Q CA -0.281 55.462 55.803 -0.100 0.000 0.896 499 Q CB 0.846 29.547 28.738 -0.061 0.000 1.186 499 Q HN 0.402 nan 8.270 nan 0.000 0.392 500 Q N 1.474 121.064 119.800 -0.351 0.000 2.212 500 Q HA 0.488 4.831 4.340 0.006 0.000 0.238 500 Q C -0.701 174.994 176.000 -0.510 0.000 0.955 500 Q CA -0.242 55.234 55.803 -0.546 0.000 0.906 500 Q CB 1.968 30.051 28.738 -1.092 0.000 1.215 500 Q HN 0.835 nan 8.270 nan 0.000 0.478 501 S N -0.886 114.656 115.700 -0.262 0.000 2.596 501 S HA 0.653 5.127 4.470 0.006 0.000 0.270 501 S C -1.864 172.893 174.600 0.261 0.000 1.155 501 S CA -0.895 57.319 58.200 0.023 0.000 0.827 501 S CB 1.532 64.774 63.200 0.070 0.000 1.130 501 S HN 0.571 nan 8.310 nan 0.000 0.467 502 W N 2.384 123.781 121.300 0.162 0.000 2.728 502 W HA 0.498 5.162 4.660 0.006 0.000 0.324 502 W C -1.638 174.941 176.519 0.101 0.000 1.012 502 W CA -1.102 56.354 57.345 0.185 0.000 1.279 502 W CB 1.358 30.936 29.460 0.197 0.000 1.289 502 W HN 0.795 nan 8.180 nan 0.000 0.418 503 N N 6.735 125.649 118.700 0.357 0.000 2.706 503 N HA 0.334 5.078 4.740 0.006 0.000 0.240 503 N C -2.310 173.267 175.510 0.111 0.000 1.039 503 N CA -0.654 52.499 53.050 0.171 0.000 0.888 503 N CB 1.898 40.465 38.487 0.133 0.000 1.128 503 N HN 0.201 nan 8.380 nan 0.000 0.512 504 P HA 0.400 nan 4.420 nan 0.000 0.319 504 P C -0.356 176.791 177.300 -0.254 0.000 1.291 504 P CA -0.536 62.536 63.100 -0.047 0.000 0.817 504 P CB 1.430 33.086 31.700 -0.074 0.000 1.349 505 V N 2.740 122.430 119.914 -0.373 0.000 2.585 505 V HA 0.130 4.254 4.120 0.006 0.000 0.296 505 V C -1.658 174.055 176.094 -0.636 0.000 1.035 505 V CA -0.931 60.887 62.300 -0.804 0.000 1.084 505 V CB 0.060 31.553 31.823 -0.551 0.000 0.953 505 V HN 0.587 nan 8.190 nan 0.000 0.483 506 P HA 0.115 nan 4.420 nan 0.000 0.272 506 P C 0.813 177.941 177.300 -0.286 0.000 1.230 506 P CA -0.245 62.626 63.100 -0.380 0.000 0.788 506 P CB 0.845 32.379 31.700 -0.277 0.000 0.949 507 L N -0.534 120.586 121.223 -0.173 0.000 2.395 507 L HA 0.127 4.471 4.340 0.006 0.000 0.218 507 L C 1.135 177.944 176.870 -0.101 0.000 1.130 507 L CA 0.628 55.390 54.840 -0.130 0.000 0.826 507 L CB -0.835 41.172 42.059 -0.088 0.000 0.941 507 L HN 0.214 nan 8.230 nan 0.000 0.451 508 K N 1.460 121.807 120.400 -0.088 0.000 2.138 508 K HA 0.294 4.618 4.320 0.006 0.000 0.263 508 K C -0.688 175.884 176.600 -0.047 0.000 0.965 508 K CA -0.411 55.845 56.287 -0.051 0.000 0.868 508 K CB 1.141 33.626 32.500 -0.024 0.000 1.083 508 K HN -0.127 nan 8.250 nan 0.000 0.443 509 T N 2.648 117.188 114.554 -0.024 0.000 2.853 509 T HA 0.134 4.488 4.350 0.006 0.000 0.298 509 T C 0.168 174.897 174.700 0.049 0.000 0.978 509 T CA 0.333 62.435 62.100 0.003 0.000 1.152 509 T CB 0.459 69.329 68.868 0.004 0.000 0.914 509 T HN 0.778 nan 8.240 nan 0.000 0.539 510 T N 1.260 115.883 114.554 0.114 0.000 2.589 510 T HA 0.697 5.051 4.350 0.006 0.000 0.261 510 T C -1.306 173.541 174.700 0.246 0.000 0.936 510 T CA -0.210 61.992 62.100 0.168 0.000 1.202 510 T CB 0.963 69.956 68.868 0.209 0.000 1.576 510 T HN 0.708 nan 8.240 nan 0.000 0.464 511 S N -0.081 115.786 115.700 0.277 0.000 2.556 511 S HA 0.610 5.084 4.470 0.006 0.000 0.271 511 S C -1.620 173.016 174.600 0.059 0.000 1.135 511 S CA -0.701 57.623 58.200 0.207 0.000 0.858 511 S CB 1.348 64.606 63.200 0.097 0.000 1.114 511 S HN 0.959 nan 8.310 nan 0.000 0.468 512 H N 0.621 119.546 119.070 -0.243 0.000 2.587 512 H HA 0.630 5.189 4.556 0.006 0.000 0.325 512 H C -0.937 174.274 175.328 -0.196 0.000 1.012 512 H CA -0.118 55.615 56.048 -0.525 0.000 1.213 512 H CB 1.288 30.404 29.762 -1.076 0.000 1.431 512 H HN 0.723 nan 8.280 nan 0.000 0.492 513 T N 3.928 118.339 114.554 -0.237 0.000 2.823 513 T HA 0.484 4.838 4.350 0.006 0.000 0.279 513 T C -0.749 173.909 174.700 -0.070 0.000 0.998 513 T CA -0.706 61.362 62.100 -0.053 0.000 0.994 513 T CB 1.167 70.005 68.868 -0.051 0.000 0.960 513 T HN 0.708 nan 8.240 nan 0.000 0.448 514 S N 1.261 117.011 115.700 0.083 0.000 2.671 514 S HA 0.822 5.295 4.470 0.006 0.000 0.277 514 S C -0.767 173.903 174.600 0.117 0.000 1.165 514 S CA -0.910 57.337 58.200 0.079 0.000 0.822 514 S CB 1.941 65.228 63.200 0.146 0.000 1.150 514 S HN 0.575 nan 8.310 nan 0.000 0.479 515 S N 0.354 116.116 115.700 0.103 0.000 2.578 515 S HA 0.513 4.986 4.470 0.006 0.000 0.301 515 S C -0.414 174.300 174.600 0.190 0.000 1.091 515 S CA -0.779 57.514 58.200 0.154 0.000 1.032 515 S CB 0.667 63.936 63.200 0.115 0.000 1.064 515 S HN 0.721 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.341 121.300 0.068 0.000 2.388 516 W HA 0.000 4.664 4.660 0.006 0.000 0.303 516 W CA 0.000 57.384 57.345 0.065 0.000 1.226 516 W CB 0.000 29.496 29.460 0.060 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535