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 1itc_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 GALRYPSYTT 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 V N -1.123 118.762 119.914 -0.049 0.000 3.051 2 V HA 0.498 4.824 4.120 0.343 0.000 0.306 2 V C 0.465 176.559 176.094 -0.000 0.000 1.083 2 V CA 0.706 62.995 62.300 -0.017 0.000 1.104 2 V CB 0.157 31.879 31.823 -0.168 0.000 1.027 2 V HN 1.330 nan 8.190 nan 0.000 0.483 3 N N 1.596 120.314 118.700 0.030 0.000 2.747 3 N HA -0.167 4.779 4.740 0.343 0.000 0.249 3 N C 0.972 176.535 175.510 0.089 0.000 1.107 3 N CA 0.547 53.629 53.050 0.054 0.000 0.707 3 N CB -1.454 37.055 38.487 0.037 0.000 1.054 3 N HN 1.922 nan 8.380 nan 0.000 0.555 4 G N -0.682 108.189 108.800 0.119 0.000 2.180 4 G HA2 -0.404 3.762 3.960 0.343 0.000 0.263 4 G HA3 -0.404 3.762 3.960 0.343 0.000 0.263 4 G C 0.369 175.338 174.900 0.114 0.000 0.989 4 G CA 1.383 46.588 45.100 0.174 0.000 0.692 4 G HN 0.526 nan 8.290 nan 0.000 0.526 5 K N -0.459 119.985 120.400 0.074 0.000 2.627 5 K HA 0.654 5.180 4.320 0.343 0.000 0.269 5 K C 1.034 177.650 176.600 0.026 0.000 1.029 5 K CA -0.129 56.188 56.287 0.049 0.000 1.026 5 K CB 0.668 33.185 32.500 0.028 0.000 1.350 5 K HN 0.303 nan 8.250 nan 0.000 0.506 6 G N -0.090 108.714 108.800 0.007 0.000 3.086 6 G HA2 0.414 4.580 3.960 0.343 0.000 0.282 6 G HA3 0.414 4.580 3.960 0.343 0.000 0.282 6 G C -0.742 174.147 174.900 -0.018 0.000 1.343 6 G CA -0.958 44.129 45.100 -0.022 0.000 0.895 6 G HN 0.615 nan 8.290 nan 0.000 0.557 7 M N 0.260 119.834 119.600 -0.042 0.000 2.245 7 M HA 0.334 5.020 4.480 0.343 0.000 0.330 7 M C -0.041 176.278 176.300 0.032 0.000 1.098 7 M CA -0.426 54.876 55.300 0.004 0.000 1.172 7 M CB 0.534 33.060 32.600 -0.123 0.000 1.467 7 M HN 0.399 nan 8.290 nan 0.000 0.454 8 N N 2.302 121.064 118.700 0.104 0.000 2.497 8 N HA 0.176 5.122 4.740 0.343 0.000 0.268 8 N C -2.093 173.479 175.510 0.103 0.000 1.171 8 N CA -1.380 51.737 53.050 0.110 0.000 0.948 8 N CB 1.082 39.670 38.487 0.168 0.000 1.069 8 N HN 0.458 nan 8.380 nan 0.000 0.460 9 P HA -0.016 nan 4.420 nan 0.000 0.222 9 P C -0.012 177.313 177.300 0.042 0.000 1.147 9 P CA 1.009 64.128 63.100 0.031 0.000 0.790 9 P CB 0.349 32.054 31.700 0.009 0.000 0.780 10 D N -2.611 117.825 120.400 0.060 0.000 2.339 10 D HA -0.029 4.817 4.640 0.343 0.000 0.217 10 D C 0.395 176.720 176.300 0.042 0.000 1.050 10 D CA -0.141 53.875 54.000 0.028 0.000 0.856 10 D CB -0.524 40.290 40.800 0.023 0.000 0.922 10 D HN 0.203 nan 8.370 nan 0.000 0.518 11 Y N 2.630 122.937 120.300 0.012 0.000 2.810 11 Y HA -0.065 4.687 4.550 0.336 0.000 0.332 11 Y C 0.135 176.003 175.900 -0.054 0.000 1.243 11 Y CA 0.296 58.422 58.100 0.042 0.000 1.537 11 Y CB 0.272 38.813 38.460 0.134 0.000 1.265 11 Y HN -0.343 nan 8.280 nan 0.000 0.572 12 K N 4.617 124.447 120.400 -0.949 0.000 2.477 12 K HA 0.765 5.291 4.320 0.343 0.000 0.255 12 K C -1.323 174.508 176.600 -1.282 0.000 0.952 12 K CA -0.747 54.945 56.287 -0.992 0.000 0.826 12 K CB 2.002 34.006 32.500 -0.827 0.000 1.331 12 K HN 0.635 nan 8.250 nan 0.000 0.437 13 A N 1.875 124.190 122.820 -0.842 0.000 2.330 13 A HA 0.767 5.293 4.320 0.343 0.000 0.327 13 A C -1.418 176.013 177.584 -0.254 0.000 1.155 13 A CA -0.463 51.349 52.037 -0.375 0.000 0.803 13 A CB 0.449 19.427 19.000 -0.038 0.000 1.208 13 A HN 0.542 nan 8.150 nan 0.000 0.477 14 Y N 0.375 120.878 120.300 0.338 0.000 2.570 14 Y HA 0.684 5.441 4.550 0.344 0.000 0.345 14 Y C -0.435 175.564 175.900 0.164 0.000 1.014 14 Y CA -1.178 57.082 58.100 0.267 0.000 1.063 14 Y CB 2.018 40.550 38.460 0.119 0.000 1.272 14 Y HN 0.587 nan 8.280 nan 0.000 0.477 15 L N 2.610 123.860 121.223 0.044 0.000 2.381 15 L HA 0.567 5.113 4.340 0.343 0.000 0.274 15 L C -1.065 175.738 176.870 -0.111 0.000 0.988 15 L CA -0.903 53.740 54.840 -0.328 0.000 0.824 15 L CB 1.388 42.853 42.059 -0.990 0.000 1.263 15 L HN 0.643 nan 8.230 nan 0.000 0.410 16 M N 4.310 123.858 119.600 -0.087 0.000 2.219 16 M HA 0.399 5.085 4.480 0.343 0.000 0.353 16 M C 0.629 176.942 176.300 0.022 0.000 1.304 16 M CA -0.046 55.228 55.300 -0.044 0.000 1.115 16 M CB 1.083 33.650 32.600 -0.055 0.000 1.664 16 M HN 0.850 nan 8.290 nan 0.000 0.459 17 A N 5.909 128.735 122.820 0.011 0.000 2.310 17 A HA 0.584 5.110 4.320 0.343 0.000 0.260 17 A C -2.463 175.088 177.584 -0.055 0.000 1.112 17 A CA -1.222 50.817 52.037 0.003 0.000 0.804 17 A CB -0.480 18.551 19.000 0.052 0.000 1.081 17 A HN 0.462 nan 8.150 nan 0.000 0.499 18 P HA 0.102 nan 4.420 nan 0.000 0.272 18 P C 0.715 178.021 177.300 0.010 0.000 1.240 18 P CA -0.506 62.556 63.100 -0.063 0.000 0.791 18 P CB 0.366 31.988 31.700 -0.130 0.000 0.978 19 L N -0.309 120.960 121.223 0.076 0.000 2.109 19 L HA 0.012 4.558 4.340 0.343 0.000 0.207 19 L C 1.053 178.065 176.870 0.237 0.000 1.086 19 L CA 1.804 56.772 54.840 0.213 0.000 0.760 19 L CB -1.094 41.086 42.059 0.201 0.000 0.910 19 L HN 0.420 nan 8.230 nan 0.000 0.437 20 K N 0.474 120.924 120.400 0.082 0.000 2.107 20 K HA 0.159 4.685 4.320 0.343 0.000 0.251 20 K C 0.255 176.845 176.600 -0.017 0.000 1.012 20 K CA -0.549 55.750 56.287 0.020 0.000 0.920 20 K CB 0.803 33.282 32.500 -0.035 0.000 1.033 20 K HN -0.024 nan 8.250 nan 0.000 0.478 21 K N 1.427 121.756 120.400 -0.120 0.000 2.414 21 K HA 0.001 4.527 4.320 0.343 0.000 0.272 21 K C 1.385 177.907 176.600 -0.130 0.000 0.993 21 K CA -0.391 55.765 56.287 -0.218 0.000 0.964 21 K CB 0.340 32.506 32.500 -0.557 0.000 0.925 21 K HN 0.394 nan 8.250 nan 0.000 0.487 22 I N 3.359 123.867 120.570 -0.103 0.000 2.145 22 I HA -0.204 4.172 4.170 0.343 0.000 0.244 22 I C -0.835 174.969 176.117 -0.521 0.000 1.075 22 I CA 1.515 62.519 61.300 -0.493 0.000 1.332 22 I CB -2.031 35.275 38.000 -1.157 0.000 1.033 22 I HN 0.538 nan 8.210 nan 0.000 0.410 23 P HA -0.152 nan 4.420 nan 0.000 0.221 23 P C 1.109 178.293 177.300 -0.192 0.000 1.145 23 P CA 1.311 64.191 63.100 -0.366 0.000 0.795 23 P CB -0.089 31.506 31.700 -0.175 0.000 0.775 24 E N -1.605 118.499 120.200 -0.159 0.000 2.479 24 E HA 0.045 4.601 4.350 0.343 0.000 0.193 24 E C 1.087 177.641 176.600 -0.078 0.000 1.049 24 E CA 0.161 56.501 56.400 -0.099 0.000 0.870 24 E CB 0.200 29.848 29.700 -0.088 0.000 0.944 24 E HN 0.161 nan 8.360 nan 0.000 0.492 25 V N -0.749 119.105 119.914 -0.100 0.000 3.090 25 V HA 0.114 4.440 4.120 0.343 0.000 0.237 25 V C 0.778 176.870 176.094 -0.004 0.000 1.209 25 V CA 0.666 62.947 62.300 -0.032 0.000 1.209 25 V CB 1.523 33.328 31.823 -0.031 0.000 0.971 25 V HN 0.097 nan 8.190 nan 0.000 0.477 26 T N 0.117 114.627 114.554 -0.073 0.000 2.661 26 T HA 0.377 4.933 4.350 0.343 0.000 0.305 26 T C -1.741 172.872 174.700 -0.145 0.000 1.441 26 T CA -0.285 61.795 62.100 -0.032 0.000 0.999 26 T CB 1.592 70.523 68.868 0.105 0.000 1.650 26 T HN 0.505 nan 8.240 nan 0.000 0.489 27 N N -0.251 118.410 118.700 -0.066 0.000 2.495 27 N HA 0.324 5.270 4.740 0.343 0.000 0.280 27 N C 0.704 176.205 175.510 -0.016 0.000 1.168 27 N CA -0.651 52.346 53.050 -0.087 0.000 0.978 27 N CB 0.568 39.071 38.487 0.026 0.000 1.191 27 N HN 0.798 nan 8.380 nan 0.000 0.497 28 W N -0.532 120.821 121.300 0.088 0.000 2.364 28 W HA -0.088 4.778 4.660 0.344 0.000 0.281 28 W C 2.089 178.704 176.519 0.160 0.000 1.219 28 W CA 0.594 58.009 57.345 0.117 0.000 1.220 28 W CB 0.016 29.511 29.460 0.059 0.000 1.127 28 W HN 0.746 nan 8.180 nan 0.000 0.556 29 E N -0.127 120.264 120.200 0.318 0.000 2.047 29 E HA -0.184 4.372 4.350 0.343 0.000 0.191 29 E C 1.889 178.598 176.600 0.182 0.000 0.987 29 E CA 1.871 58.396 56.400 0.209 0.000 0.799 29 E CB -0.224 29.562 29.700 0.142 0.000 0.752 29 E HN 0.066 nan 8.360 nan 0.000 0.449 30 T N 0.784 115.443 114.554 0.174 0.000 2.788 30 T HA -0.148 4.408 4.350 0.343 0.000 0.268 30 T C 1.347 176.177 174.700 0.218 0.000 1.044 30 T CA 1.111 63.306 62.100 0.159 0.000 1.139 30 T CB -0.397 68.558 68.868 0.144 0.000 0.867 30 T HN 0.238 nan 8.240 nan 0.000 0.454 31 F N 2.240 122.263 119.950 0.121 0.000 2.102 31 F HA -0.092 4.641 4.527 0.343 0.000 0.298 31 F C 2.169 178.048 175.800 0.132 0.000 1.105 31 F CA 1.382 59.467 58.000 0.141 0.000 1.239 31 F CB -0.356 38.702 39.000 0.097 0.000 0.991 31 F HN 0.186 nan 8.300 nan 0.000 0.474 32 E N -0.147 120.084 120.200 0.051 0.000 2.110 32 E HA -0.217 4.339 4.350 0.343 0.000 0.193 32 E C 1.871 178.423 176.600 -0.080 0.000 0.988 32 E CA 1.140 57.484 56.400 -0.093 0.000 0.804 32 E CB -0.274 29.454 29.700 0.046 0.000 0.745 32 E HN 0.443 nan 8.360 nan 0.000 0.458 33 N N 1.025 119.726 118.700 0.002 0.000 2.216 33 N HA -0.119 4.827 4.740 0.343 0.000 0.183 33 N C 1.266 176.797 175.510 0.034 0.000 1.017 33 N CA 0.926 53.989 53.050 0.021 0.000 0.861 33 N CB -0.153 38.352 38.487 0.031 0.000 0.986 33 N HN 0.137 nan 8.380 nan 0.000 0.428 34 D N 0.962 121.371 120.400 0.016 0.000 2.144 34 D HA -0.065 4.781 4.640 0.343 0.000 0.199 34 D C 2.138 178.416 176.300 -0.037 0.000 0.984 34 D CA 0.472 54.490 54.000 0.031 0.000 0.834 34 D CB -0.198 40.639 40.800 0.061 0.000 0.955 34 D HN 0.240 nan 8.370 nan 0.000 0.465 35 L N 0.330 121.435 121.223 -0.197 0.000 2.056 35 L HA -0.091 4.455 4.340 0.343 0.000 0.207 35 L C 2.540 179.368 176.870 -0.070 0.000 1.078 35 L CA 0.974 55.685 54.840 -0.215 0.000 0.749 35 L CB -0.253 41.576 42.059 -0.382 0.000 0.901 35 L HN -0.035 nan 8.230 nan 0.000 0.433 36 R N -0.790 119.701 120.500 -0.015 0.000 2.115 36 R HA -0.204 4.342 4.340 0.343 0.000 0.230 36 R C 2.143 178.533 176.300 0.149 0.000 1.111 36 R CA 1.630 57.759 56.100 0.049 0.000 0.976 36 R CB -0.429 29.904 30.300 0.056 0.000 0.870 36 R HN 0.572 nan 8.270 nan 0.000 0.445 37 W N 1.439 122.712 121.300 -0.046 0.000 2.379 37 W HA -0.162 4.691 4.660 0.321 0.000 0.307 37 W C 2.011 178.540 176.519 0.017 0.000 1.200 37 W CA 1.144 58.477 57.345 -0.019 0.000 1.297 37 W CB -0.115 29.323 29.460 -0.036 0.000 1.140 37 W HN 0.116 nan 8.180 nan 0.000 0.507 38 A N 1.073 123.870 122.820 -0.037 0.000 1.892 38 A HA -0.307 4.219 4.320 0.343 0.000 0.218 38 A C 1.992 179.621 177.584 0.074 0.000 1.188 38 A CA 2.321 54.335 52.037 -0.039 0.000 0.631 38 A CB -1.152 17.759 19.000 -0.148 0.000 0.822 38 A HN 0.406 nan 8.150 nan 0.000 0.447 39 K N -0.687 119.729 120.400 0.027 0.000 2.063 39 K HA -0.233 4.293 4.320 0.343 0.000 0.208 39 K C 2.251 178.834 176.600 -0.029 0.000 1.048 39 K CA 1.786 58.086 56.287 0.022 0.000 0.928 39 K CB -0.187 32.313 32.500 0.000 0.000 0.713 39 K HN 0.634 nan 8.250 nan 0.000 0.442 40 Q N 0.018 119.779 119.800 -0.065 0.000 2.364 40 Q HA -0.070 4.476 4.340 0.343 0.000 0.207 40 Q C 0.600 176.463 176.000 -0.229 0.000 0.970 40 Q CA 0.849 56.592 55.803 -0.100 0.000 0.888 40 Q CB 0.217 28.947 28.738 -0.013 0.000 0.951 40 Q HN 0.324 nan 8.270 nan 0.000 0.469 41 N N -1.049 117.460 118.700 -0.318 0.000 2.251 41 N HA 0.086 5.032 4.740 0.343 0.000 0.217 41 N C 0.215 175.563 175.510 -0.270 0.000 1.124 41 N CA 0.783 53.625 53.050 -0.346 0.000 0.843 41 N CB 1.392 39.587 38.487 -0.485 0.000 1.024 41 N HN 0.383 nan 8.380 nan 0.000 0.501 42 G N 0.617 109.304 108.800 -0.190 0.000 2.176 42 G HA2 -0.247 3.919 3.960 0.343 0.000 0.232 42 G HA3 -0.247 3.919 3.960 0.343 0.000 0.232 42 G C -0.186 174.607 174.900 -0.178 0.000 0.986 42 G CA -0.483 44.511 45.100 -0.176 0.000 0.643 42 G HN 0.211 nan 8.290 nan 0.000 0.522 43 F N 0.267 120.212 119.950 -0.009 0.000 2.438 43 F HA 0.556 5.275 4.527 0.320 0.000 0.356 43 F C 1.315 177.119 175.800 0.006 0.000 1.099 43 F CA -0.588 57.404 58.000 -0.013 0.000 1.185 43 F CB 0.827 39.780 39.000 -0.080 0.000 1.115 43 F HN 0.093 nan 8.300 nan 0.000 0.526 44 Y N 2.697 123.040 120.300 0.071 0.000 2.397 44 Y HA 0.475 5.229 4.550 0.340 0.000 0.292 44 Y C 0.673 176.664 175.900 0.152 0.000 1.115 44 Y CA 0.746 58.871 58.100 0.041 0.000 1.208 44 Y CB 0.177 38.586 38.460 -0.085 0.000 1.046 44 Y HN 0.516 nan 8.280 nan 0.000 0.552 45 A N -0.294 122.681 122.820 0.259 0.000 2.586 45 A HA 0.521 5.047 4.320 0.343 0.000 0.290 45 A C -2.022 175.692 177.584 0.217 0.000 1.086 45 A CA -0.619 51.524 52.037 0.176 0.000 0.665 45 A CB 0.396 19.532 19.000 0.227 0.000 1.279 45 A HN 0.159 nan 8.150 nan 0.000 0.423 46 I N 1.434 122.081 120.570 0.127 0.000 2.406 46 I HA 0.580 4.956 4.170 0.343 0.000 0.290 46 I C 0.295 176.456 176.117 0.072 0.000 0.999 46 I CA -0.199 61.169 61.300 0.113 0.000 1.124 46 I CB 1.916 40.026 38.000 0.184 0.000 1.289 46 I HN 0.866 nan 8.210 nan 0.000 0.441 47 T N 4.646 119.203 114.554 0.005 0.000 2.845 47 T HA 0.578 5.134 4.350 0.343 0.000 0.288 47 T C -0.637 173.945 174.700 -0.196 0.000 0.980 47 T CA -0.594 61.450 62.100 -0.094 0.000 1.071 47 T CB 1.608 70.431 68.868 -0.075 0.000 0.941 47 T HN 0.431 nan 8.240 nan 0.000 0.487 48 V N 2.353 122.014 119.914 -0.421 0.000 2.808 48 V HA 0.364 4.690 4.120 0.343 0.000 0.308 48 V C -1.353 174.161 176.094 -0.966 0.000 1.099 48 V CA -0.939 60.941 62.300 -0.701 0.000 0.920 48 V CB 2.103 33.242 31.823 -1.139 0.000 1.014 48 V HN 1.064 nan 8.190 nan 0.000 0.425 49 D N 5.834 125.722 120.400 -0.853 0.000 2.343 49 D HA 0.275 5.121 4.640 0.343 0.000 0.255 49 D C -1.045 174.612 176.300 -1.072 0.000 1.187 49 D CA 0.445 53.804 54.000 -1.068 0.000 0.875 49 D CB 1.059 41.004 40.800 -1.425 0.000 1.136 49 D HN 0.333 nan 8.370 nan 0.000 0.469 50 F N 2.150 121.711 119.950 -0.649 0.000 2.325 50 F HA 0.251 4.986 4.527 0.346 0.000 0.369 50 F C -0.141 175.476 175.800 -0.304 0.000 1.095 50 F CA -1.341 56.470 58.000 -0.315 0.000 1.082 50 F CB 0.246 39.178 39.000 -0.112 0.000 1.289 50 F HN 0.204 nan 8.300 nan 0.000 0.462 51 W N 3.276 124.689 121.300 0.187 0.000 2.253 51 W HA 0.049 4.914 4.660 0.341 0.000 0.322 51 W C 1.101 177.755 176.519 0.224 0.000 1.342 51 W CA -0.548 56.860 57.345 0.106 0.000 1.218 51 W CB 0.454 29.929 29.460 0.025 0.000 1.205 51 W HN 0.639 nan 8.180 nan 0.000 0.551 52 W N 2.764 124.199 121.300 0.225 0.000 2.342 52 W HA -0.135 4.730 4.660 0.343 0.000 0.297 52 W C 1.915 178.518 176.519 0.140 0.000 1.213 52 W CA 2.052 59.489 57.345 0.153 0.000 1.251 52 W CB -1.012 28.485 29.460 0.062 0.000 1.136 52 W HN 0.488 nan 8.180 nan 0.000 0.526 53 G N -0.255 108.687 108.800 0.236 0.000 2.479 53 G HA2 -0.267 3.899 3.960 0.343 0.000 0.220 53 G HA3 -0.267 3.899 3.960 0.343 0.000 0.220 53 G C 1.199 176.159 174.900 0.100 0.000 1.115 53 G CA 1.325 46.444 45.100 0.031 0.000 0.757 53 G HN 0.223 nan 8.290 nan 0.000 0.560 54 D N -0.130 120.402 120.400 0.221 0.000 2.277 54 D HA 0.092 4.938 4.640 0.343 0.000 0.209 54 D C 2.581 178.994 176.300 0.188 0.000 0.970 54 D CA 0.397 54.513 54.000 0.193 0.000 0.874 54 D CB -0.004 40.949 40.800 0.255 0.000 0.982 54 D HN 0.321 nan 8.370 nan 0.000 0.504 55 M N -0.328 119.432 119.600 0.267 0.000 2.514 55 M HA 0.066 4.752 4.480 0.343 0.000 0.258 55 M C 0.832 177.265 176.300 0.221 0.000 1.119 55 M CA 0.721 56.135 55.300 0.190 0.000 1.111 55 M CB 0.554 33.342 32.600 0.312 0.000 1.390 55 M HN -0.184 nan 8.290 nan 0.000 0.475 56 E N 0.471 120.863 120.200 0.319 0.000 4.120 56 E HA 0.068 4.624 4.350 0.343 0.000 0.202 56 E C 0.766 177.514 176.600 0.246 0.000 1.067 56 E CA -0.057 56.505 56.400 0.270 0.000 1.424 56 E CB 0.587 30.633 29.700 0.576 0.000 1.164 56 E HN 0.164 nan 8.360 nan 0.000 0.439 57 K N 0.377 120.858 120.400 0.135 0.000 1.984 57 K HA -0.092 4.434 4.320 0.343 0.000 0.209 57 K C 1.404 178.098 176.600 0.156 0.000 1.046 57 K CA 1.781 58.135 56.287 0.112 0.000 0.934 57 K CB 0.129 32.660 32.500 0.051 0.000 0.717 57 K HN 0.162 nan 8.250 nan 0.000 0.438 58 N N 0.093 118.820 118.700 0.044 0.000 2.348 58 N HA -0.060 4.886 4.740 0.343 0.000 0.185 58 N C 0.717 176.145 175.510 -0.136 0.000 1.019 58 N CA 1.375 54.411 53.050 -0.023 0.000 0.880 58 N CB 0.241 38.692 38.487 -0.061 0.000 0.965 58 N HN 0.416 nan 8.380 nan 0.000 0.437 59 G N -0.395 108.207 108.800 -0.329 0.000 2.313 59 G HA2 0.035 4.201 3.960 0.343 0.000 0.296 59 G HA3 0.035 4.201 3.960 0.343 0.000 0.296 59 G C -2.041 172.034 174.900 -1.376 0.000 1.356 59 G CA -0.852 43.685 45.100 -0.938 0.000 0.833 59 G HN 0.008 nan 8.290 nan 0.000 0.552 60 D N 0.667 119.979 120.400 -1.814 0.000 2.450 60 D HA 0.356 5.202 4.640 0.343 0.000 0.247 60 D C 1.138 177.005 176.300 -0.721 0.000 1.162 60 D CA 1.140 54.265 54.000 -1.459 0.000 0.879 60 D CB 0.398 40.572 40.800 -1.044 0.000 1.163 60 D HN 0.540 nan 8.370 nan 0.000 0.472 61 Q N 1.274 120.682 119.800 -0.653 0.000 2.416 61 Q HA -0.267 4.279 4.340 0.343 0.000 0.235 61 Q C -0.572 174.957 176.000 -0.784 0.000 0.773 61 Q CA 0.781 56.154 55.803 -0.715 0.000 1.286 61 Q CB -1.651 26.961 28.738 -0.211 0.000 1.556 61 Q HN 0.744 nan 8.270 nan 0.000 0.650 62 Q N 0.447 119.807 119.800 -0.733 0.000 2.509 62 Q HA 0.414 4.960 4.340 0.343 0.000 0.230 62 Q C -0.629 175.120 176.000 -0.419 0.000 1.089 62 Q CA -0.184 55.367 55.803 -0.420 0.000 0.901 62 Q CB 0.321 28.882 28.738 -0.295 0.000 1.208 62 Q HN 0.048 nan 8.270 nan 0.000 0.529 63 F N 0.809 120.723 119.950 -0.060 0.000 2.377 63 F HA 0.308 5.040 4.527 0.343 0.000 0.328 63 F C 0.508 176.134 175.800 -0.290 0.000 1.094 63 F CA -0.907 56.956 58.000 -0.228 0.000 1.093 63 F CB 1.009 39.842 39.000 -0.279 0.000 1.214 63 F HN 0.265 nan 8.300 nan 0.000 0.518 64 D N 1.257 121.500 120.400 -0.262 0.000 2.386 64 D HA 0.271 5.117 4.640 0.343 0.000 0.247 64 D C -0.945 175.194 176.300 -0.269 0.000 1.336 64 D CA -0.317 53.586 54.000 -0.161 0.000 0.976 64 D CB 0.205 40.990 40.800 -0.025 0.000 1.257 64 D HN 0.241 nan 8.370 nan 0.000 0.570 65 F N 1.572 121.599 119.950 0.128 0.000 2.668 65 F HA 0.123 4.856 4.527 0.343 0.000 0.301 65 F C 2.328 178.117 175.800 -0.019 0.000 1.106 65 F CA -0.139 57.881 58.000 0.033 0.000 1.289 65 F CB 0.138 39.107 39.000 -0.052 0.000 1.006 65 F HN 0.327 nan 8.300 nan 0.000 0.535 66 S N -0.484 115.311 115.700 0.157 0.000 2.370 66 S HA -0.317 4.359 4.470 0.343 0.000 0.226 66 S C 2.066 176.731 174.600 0.108 0.000 1.033 66 S CA 1.343 59.612 58.200 0.114 0.000 1.011 66 S CB -1.051 62.219 63.200 0.117 0.000 0.852 66 S HN 0.483 nan 8.310 nan 0.000 0.457 67 Y N 2.867 123.209 120.300 0.070 0.000 2.163 67 Y HA 0.103 4.858 4.550 0.342 0.000 0.288 67 Y C 2.687 178.614 175.900 0.044 0.000 1.136 67 Y CA 0.844 59.016 58.100 0.120 0.000 1.147 67 Y CB -1.124 37.448 38.460 0.186 0.000 0.987 67 Y HN 0.317 nan 8.280 nan 0.000 0.509 68 A N 0.384 123.041 122.820 -0.271 0.000 1.908 68 A HA -0.281 4.245 4.320 0.343 0.000 0.218 68 A C 2.114 179.383 177.584 -0.526 0.000 1.181 68 A CA 2.132 53.697 52.037 -0.786 0.000 0.627 68 A CB -0.785 17.608 19.000 -1.012 0.000 0.818 68 A HN 0.702 nan 8.150 nan 0.000 0.445 69 Q N -1.420 118.167 119.800 -0.355 0.000 2.079 69 Q HA -0.193 4.353 4.340 0.343 0.000 0.200 69 Q C 2.361 178.078 176.000 -0.472 0.000 0.974 69 Q CA 1.549 57.126 55.803 -0.377 0.000 0.840 69 Q CB -0.190 28.490 28.738 -0.098 0.000 0.898 69 Q HN 0.563 nan 8.270 nan 0.000 0.430 70 R N 0.629 120.896 120.500 -0.388 0.000 2.075 70 R HA -0.139 4.407 4.340 0.343 0.000 0.232 70 R C 1.795 177.617 176.300 -0.797 0.000 1.126 70 R CA 1.222 56.987 56.100 -0.559 0.000 0.963 70 R CB -0.673 29.334 30.300 -0.489 0.000 0.858 70 R HN 0.240 nan 8.270 nan 0.000 0.435 71 F N 0.554 120.039 119.950 -0.775 0.000 2.102 71 F HA -0.071 4.660 4.527 0.341 0.000 0.298 71 F C 2.008 177.615 175.800 -0.321 0.000 1.105 71 F CA 1.715 59.422 58.000 -0.487 0.000 1.239 71 F CB -0.710 38.115 39.000 -0.291 0.000 0.991 71 F HN 0.132 nan 8.300 nan 0.000 0.474 72 A N -0.332 122.387 122.820 -0.168 0.000 1.933 72 A HA -0.267 4.259 4.320 0.343 0.000 0.218 72 A C 2.082 179.393 177.584 -0.455 0.000 1.175 72 A CA 1.799 53.613 52.037 -0.372 0.000 0.628 72 A CB -0.985 17.448 19.000 -0.946 0.000 0.814 72 A HN 0.525 nan 8.150 nan 0.000 0.444 73 Q N 0.161 119.630 119.800 -0.551 0.000 2.084 73 Q HA -0.108 4.438 4.340 0.343 0.000 0.202 73 Q C 2.197 178.106 176.000 -0.151 0.000 0.978 73 Q CA 2.322 57.997 55.803 -0.212 0.000 0.844 73 Q CB -0.532 28.085 28.738 -0.201 0.000 0.898 73 Q HN 0.521 nan 8.270 nan 0.000 0.426 74 S N -1.103 114.451 115.700 -0.243 0.000 2.406 74 S HA -0.060 4.616 4.470 0.343 0.000 0.228 74 S C 1.825 176.410 174.600 -0.024 0.000 1.020 74 S CA 0.926 59.079 58.200 -0.080 0.000 0.965 74 S CB -0.190 63.053 63.200 0.070 0.000 0.798 74 S HN 0.263 nan 8.310 nan 0.000 0.488 75 V N 1.935 121.818 119.914 -0.051 0.000 2.343 75 V HA -0.192 4.134 4.120 0.343 0.000 0.247 75 V C 2.385 178.466 176.094 -0.022 0.000 1.051 75 V CA 1.777 64.053 62.300 -0.041 0.000 1.036 75 V CB -0.468 31.370 31.823 0.026 0.000 0.654 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 K N 0.176 120.580 120.400 0.007 0.000 2.026 76 K HA -0.212 4.314 4.320 0.343 0.000 0.208 76 K C 2.022 178.630 176.600 0.014 0.000 1.048 76 K CA 1.815 58.127 56.287 0.042 0.000 0.929 76 K CB -0.192 32.378 32.500 0.117 0.000 0.713 76 K HN 0.422 nan 8.250 nan 0.000 0.439 77 N N 0.644 119.346 118.700 0.003 0.000 2.205 77 N HA -0.155 4.791 4.740 0.343 0.000 0.186 77 N C 1.288 176.794 175.510 -0.008 0.000 1.015 77 N CA 1.409 54.459 53.050 0.001 0.000 0.862 77 N CB -0.263 38.224 38.487 0.002 0.000 0.986 77 N HN 0.299 nan 8.380 nan 0.000 0.429 78 A N -0.175 122.628 122.820 -0.028 0.000 2.251 78 A HA 0.414 4.940 4.320 0.343 0.000 0.209 78 A C 1.349 178.909 177.584 -0.040 0.000 1.187 78 A CA 0.535 52.545 52.037 -0.045 0.000 0.823 78 A CB -0.508 18.429 19.000 -0.105 0.000 0.846 78 A HN 0.276 nan 8.150 nan 0.000 0.486 79 G N -1.163 107.621 108.800 -0.027 0.000 2.283 79 G HA2 -0.274 3.892 3.960 0.343 0.000 0.280 79 G HA3 -0.274 3.892 3.960 0.343 0.000 0.280 79 G C 0.016 174.886 174.900 -0.050 0.000 1.029 79 G CA 1.043 46.127 45.100 -0.026 0.000 0.840 79 G HN 0.655 nan 8.290 nan 0.000 0.505 80 M N -0.895 118.668 119.600 -0.062 0.000 2.792 80 M HA 0.852 5.538 4.480 0.343 0.000 0.294 80 M C -0.277 175.968 176.300 -0.091 0.000 1.215 80 M CA -0.928 54.316 55.300 -0.094 0.000 0.883 80 M CB 1.087 33.627 32.600 -0.100 0.000 1.620 80 M HN -0.061 nan 8.290 nan 0.000 0.511 81 K N 1.765 122.086 120.400 -0.131 0.000 2.328 81 K HA 0.667 5.193 4.320 0.343 0.000 0.246 81 K C -1.194 175.399 176.600 -0.012 0.000 0.955 81 K CA -0.499 55.725 56.287 -0.105 0.000 0.817 81 K CB 1.954 34.298 32.500 -0.260 0.000 1.208 81 K HN 0.944 nan 8.250 nan 0.000 0.432 82 M N -0.189 119.430 119.600 0.032 0.000 2.619 82 M HA 0.615 5.301 4.480 0.343 0.000 0.297 82 M C -0.988 175.303 176.300 -0.016 0.000 1.229 82 M CA -0.885 54.461 55.300 0.077 0.000 0.860 82 M CB 1.872 34.596 32.600 0.208 0.000 1.741 82 M HN 0.383 nan 8.290 nan 0.000 0.462 83 I N 2.168 122.698 120.570 -0.066 0.000 2.495 83 I HA 0.418 4.794 4.170 0.343 0.000 0.277 83 I C -2.498 173.499 176.117 -0.200 0.000 1.045 83 I CA -1.890 59.315 61.300 -0.159 0.000 1.135 83 I CB 1.807 39.686 38.000 -0.202 0.000 1.241 83 I HN 0.420 nan 8.210 nan 0.000 0.469 84 P HA 0.236 nan 4.420 nan 0.000 0.271 84 P C -0.645 176.466 177.300 -0.315 0.000 1.216 84 P CA 0.135 63.073 63.100 -0.270 0.000 0.776 84 P CB 0.702 32.382 31.700 -0.033 0.000 0.881 85 I N 4.010 124.333 120.570 -0.413 0.000 2.382 85 I HA 0.251 4.627 4.170 0.343 0.000 0.286 85 I C 0.016 175.916 176.117 -0.361 0.000 1.002 85 I CA -0.798 60.309 61.300 -0.321 0.000 1.135 85 I CB 1.239 39.024 38.000 -0.359 0.000 1.288 85 I HN 0.087 nan 8.210 nan 0.000 0.448 86 I N 5.161 125.536 120.570 -0.325 0.000 2.278 86 I HA 0.067 4.443 4.170 0.343 0.000 0.300 86 I C 0.566 176.578 176.117 -0.176 0.000 1.174 86 I CA 0.252 61.371 61.300 -0.302 0.000 1.347 86 I CB -0.468 37.343 38.000 -0.315 0.000 1.473 86 I HN 0.467 nan 8.210 nan 0.000 0.595 87 S N 4.178 119.752 115.700 -0.209 0.000 3.065 87 S HA 0.060 4.736 4.470 0.343 0.000 0.311 87 S C 1.427 176.041 174.600 0.023 0.000 1.204 87 S CA -0.360 57.740 58.200 -0.167 0.000 1.040 87 S CB -0.348 62.456 63.200 -0.659 0.000 1.436 87 S HN 0.695 nan 8.310 nan 0.000 0.532 88 T N 0.165 114.776 114.554 0.095 0.000 3.380 88 T HA 0.058 4.614 4.350 0.343 0.000 0.250 88 T C 0.431 175.404 174.700 0.455 0.000 1.082 88 T CA -0.336 61.856 62.100 0.154 0.000 0.968 88 T CB -0.605 68.008 68.868 -0.424 0.000 1.027 88 T HN 0.749 nan 8.240 nan 0.000 0.575 89 H N -1.019 118.270 119.070 0.365 0.000 2.834 89 H HA 0.503 5.265 4.556 0.342 0.000 0.369 89 H C -0.754 174.793 175.328 0.364 0.000 1.174 89 H CA -1.158 55.100 56.048 0.350 0.000 1.165 89 H CB 1.297 31.227 29.762 0.280 0.000 1.820 89 H HN 0.238 nan 8.280 nan 0.000 0.558 90 Q N 0.999 120.962 119.800 0.273 0.000 2.314 90 Q HA 0.270 4.816 4.340 0.343 0.000 0.258 90 Q C -0.779 175.175 176.000 -0.077 0.000 0.954 90 Q CA -0.559 55.279 55.803 0.059 0.000 0.890 90 Q CB 0.802 29.584 28.738 0.073 0.000 1.210 90 Q HN 0.615 nan 8.270 nan 0.000 0.410 91 c N 4.152 122.437 118.600 -0.524 0.000 2.347 91 c HA 0.872 5.648 4.570 0.343 0.000 0.353 91 c C 0.253 174.134 174.090 -0.349 0.000 1.273 91 c CA 1.091 56.989 56.329 -0.718 0.000 1.861 91 c CB -0.949 40.603 42.510 -1.596 0.000 2.420 91 c HN 1.011 nan 8.230 nan 0.000 0.542 92 G N 3.732 112.432 108.800 -0.168 0.000 2.627 92 G HA2 0.477 4.643 3.960 0.343 0.000 0.680 92 G HA3 0.477 4.643 3.960 0.343 0.000 0.680 92 G C 0.419 175.293 174.900 -0.043 0.000 1.341 92 G CA 0.310 45.346 45.100 -0.106 0.000 0.835 92 G HN 2.444 nan 8.290 nan 0.000 0.643 93 G N 0.535 109.318 108.800 -0.028 0.000 2.241 93 G HA2 -0.241 3.925 3.960 0.343 0.000 0.244 93 G HA3 -0.241 3.925 3.960 0.343 0.000 0.244 93 G C 0.294 175.201 174.900 0.012 0.000 0.998 93 G CA 0.810 45.904 45.100 -0.010 0.000 0.621 93 G HN 1.330 nan 8.290 nan 0.000 0.519 94 N N -0.022 118.693 118.700 0.026 0.000 2.443 94 N HA 0.471 5.417 4.740 0.343 0.000 0.293 94 N C 0.240 175.778 175.510 0.047 0.000 1.159 94 N CA -0.096 52.985 53.050 0.052 0.000 0.904 94 N CB 2.229 40.760 38.487 0.074 0.000 1.214 94 N HN 0.341 nan 8.380 nan 0.000 0.513 95 V N 1.302 121.249 119.914 0.054 0.000 2.625 95 V HA 0.078 4.404 4.120 0.343 0.000 0.305 95 V C 1.425 177.534 176.094 0.025 0.000 1.055 95 V CA 1.989 64.302 62.300 0.022 0.000 1.209 95 V CB -0.522 31.301 31.823 0.000 0.000 0.877 95 V HN 1.013 nan 8.190 nan 0.000 0.489 96 G N 4.427 113.234 108.800 0.011 0.000 2.234 96 G HA2 -0.237 3.929 3.960 0.343 0.000 0.260 96 G HA3 -0.237 3.929 3.960 0.343 0.000 0.260 96 G C -0.008 174.908 174.900 0.026 0.000 0.987 96 G CA 0.322 45.433 45.100 0.019 0.000 0.625 96 G HN 0.844 nan 8.290 nan 0.000 0.532 97 D N 1.172 121.587 120.400 0.026 0.000 2.414 97 D HA 0.447 5.293 4.640 0.343 0.000 0.242 97 D C 1.111 177.404 176.300 -0.011 0.000 1.129 97 D CA 0.720 54.728 54.000 0.014 0.000 0.885 97 D CB 0.994 41.794 40.800 -0.000 0.000 1.198 97 D HN 0.463 nan 8.370 nan 0.000 0.437 98 D N -0.878 119.506 120.400 -0.025 0.000 2.525 98 D HA 0.014 4.860 4.640 0.343 0.000 0.231 98 D C 0.151 176.409 176.300 -0.070 0.000 1.216 98 D CA -0.230 53.749 54.000 -0.035 0.000 0.813 98 D CB -0.859 39.933 40.800 -0.012 0.000 1.108 98 D HN 0.352 nan 8.370 nan 0.000 0.524 99 c N -0.484 118.044 118.600 -0.120 0.000 2.547 99 c HA 0.753 5.529 4.570 0.343 0.000 0.411 99 c C 0.130 174.092 174.090 -0.213 0.000 1.424 99 c CA -1.003 55.217 56.329 -0.183 0.000 1.848 99 c CB 0.855 43.195 42.510 -0.283 0.000 2.062 99 c HN 0.297 nan 8.230 nan 0.000 0.504 100 N N -0.329 118.226 118.700 -0.242 0.000 2.710 100 N HA 0.314 5.260 4.740 0.343 0.000 0.244 100 N C -1.874 173.484 175.510 -0.254 0.000 1.321 100 N CA 0.036 52.956 53.050 -0.217 0.000 0.758 100 N CB 1.381 39.786 38.487 -0.137 0.000 1.284 100 N HN 0.607 nan 8.380 nan 0.000 0.530 101 V N 3.716 123.402 119.914 -0.381 0.000 2.276 101 V HA 0.409 4.735 4.120 0.343 0.000 0.268 101 V C -2.189 173.754 176.094 -0.252 0.000 1.032 101 V CA -1.433 60.654 62.300 -0.355 0.000 0.810 101 V CB 1.021 32.489 31.823 -0.592 0.000 1.060 101 V HN 0.420 nan 8.190 nan 0.000 0.446 102 P HA 0.288 nan 4.420 nan 0.000 0.274 102 P C 0.309 177.565 177.300 -0.073 0.000 1.237 102 P CA -0.321 62.743 63.100 -0.060 0.000 0.793 102 P CB 0.689 32.374 31.700 -0.026 0.000 0.977 103 I N -1.376 119.164 120.570 -0.051 0.000 2.938 103 I HA 0.283 4.659 4.170 0.343 0.000 0.285 103 I C -2.228 173.586 176.117 -0.505 0.000 1.182 103 I CA -2.383 58.759 61.300 -0.263 0.000 1.388 103 I CB -0.641 37.199 38.000 -0.267 0.000 1.390 103 I HN 0.148 nan 8.210 nan 0.000 0.600 104 P HA -0.072 nan 4.420 nan 0.000 0.257 104 P C 0.683 177.448 177.300 -0.893 0.000 1.162 104 P CA 0.464 63.020 63.100 -0.906 0.000 0.762 104 P CB 0.532 31.392 31.700 -1.401 0.000 0.753 105 S N 4.172 119.638 115.700 -0.390 0.000 2.419 105 S HA -0.170 4.506 4.470 0.343 0.000 0.233 105 S C 1.652 176.155 174.600 -0.161 0.000 1.016 105 S CA 0.555 58.679 58.200 -0.126 0.000 0.974 105 S CB -1.099 62.129 63.200 0.047 0.000 0.786 105 S HN 0.681 nan 8.310 nan 0.000 0.492 106 W N 1.075 122.279 121.300 -0.160 0.000 2.421 106 W HA 0.079 4.945 4.660 0.344 0.000 0.270 106 W C 1.720 178.120 176.519 -0.199 0.000 1.233 106 W CA 0.430 57.695 57.345 -0.134 0.000 1.226 106 W CB -1.060 28.322 29.460 -0.131 0.000 1.121 106 W HN 0.262 nan 8.180 nan 0.000 0.579 107 V N 1.634 120.945 119.914 -1.004 0.000 2.490 107 V HA -0.274 4.052 4.120 0.343 0.000 0.250 107 V C 1.983 177.753 176.094 -0.540 0.000 1.061 107 V CA 2.124 63.841 62.300 -0.971 0.000 1.064 107 V CB -0.680 30.243 31.823 -1.500 0.000 0.670 107 V HN 0.281 nan 8.190 nan 0.000 0.461 108 W N 0.054 121.271 121.300 -0.139 0.000 2.465 108 W HA -0.080 4.786 4.660 0.343 0.000 0.268 108 W C 2.021 178.552 176.519 0.020 0.000 1.242 108 W CA 0.929 58.252 57.345 -0.036 0.000 1.248 108 W CB -0.523 28.912 29.460 -0.043 0.000 1.118 108 W HN 0.303 nan 8.180 nan 0.000 0.587 109 N N -0.119 118.698 118.700 0.195 0.000 2.398 109 N HA -0.077 4.869 4.740 0.343 0.000 0.188 109 N C 1.420 177.007 175.510 0.129 0.000 1.122 109 N CA 0.167 53.315 53.050 0.163 0.000 0.866 109 N CB -0.002 38.578 38.487 0.154 0.000 0.970 109 N HN 0.046 nan 8.380 nan 0.000 0.462 110 Q N 0.322 120.193 119.800 0.118 0.000 2.482 110 Q HA 0.110 4.656 4.340 0.343 0.000 0.209 110 Q C -0.124 175.912 176.000 0.059 0.000 0.961 110 Q CA 0.924 56.787 55.803 0.099 0.000 0.945 110 Q CB 0.334 29.137 28.738 0.107 0.000 1.012 110 Q HN 0.184 nan 8.270 nan 0.000 0.515 111 K N -0.577 119.860 120.400 0.062 0.000 2.546 111 K HA 0.236 4.762 4.320 0.343 0.000 0.264 111 K C 0.126 176.758 176.600 0.053 0.000 0.937 111 K CA -0.160 56.143 56.287 0.026 0.000 0.833 111 K CB 1.865 34.347 32.500 -0.031 0.000 1.378 111 K HN -0.083 nan 8.250 nan 0.000 0.432 112 S N -1.198 114.522 115.700 0.033 0.000 2.540 112 S HA 0.018 4.694 4.470 0.343 0.000 0.218 112 S C 0.463 175.089 174.600 0.043 0.000 0.977 112 S CA -0.032 58.198 58.200 0.049 0.000 0.918 112 S CB -0.142 63.083 63.200 0.042 0.000 0.806 112 S HN 0.630 nan 8.310 nan 0.000 0.496 113 D N 2.302 122.704 120.400 0.003 0.000 2.511 113 D HA 0.240 5.086 4.640 0.343 0.000 0.283 113 D C -0.061 176.212 176.300 -0.045 0.000 1.198 113 D CA -0.302 53.690 54.000 -0.015 0.000 1.097 113 D CB -0.110 40.657 40.800 -0.055 0.000 1.160 113 D HN 0.160 nan 8.370 nan 0.000 0.589 114 D N -2.160 118.154 120.400 -0.142 0.000 2.538 114 D HA 0.039 4.885 4.640 0.343 0.000 0.231 114 D C 1.003 176.952 176.300 -0.584 0.000 1.229 114 D CA -0.084 53.659 54.000 -0.429 0.000 0.828 114 D CB -0.302 40.298 40.800 -0.333 0.000 1.035 114 D HN 0.222 nan 8.370 nan 0.000 0.495 115 S N -0.256 115.138 115.700 -0.511 0.000 2.423 115 S HA -0.122 4.554 4.470 0.343 0.000 0.231 115 S C 1.659 175.979 174.600 -0.467 0.000 1.014 115 S CA 0.265 58.005 58.200 -0.767 0.000 0.965 115 S CB -0.290 61.948 63.200 -1.605 0.000 0.785 115 S HN 0.161 nan 8.310 nan 0.000 0.495 116 L N 0.703 121.741 121.223 -0.308 0.000 2.179 116 L HA 0.256 4.802 4.340 0.343 0.000 0.208 116 L C 1.123 178.037 176.870 0.073 0.000 1.096 116 L CA 0.704 55.521 54.840 -0.039 0.000 0.779 116 L CB -0.995 41.203 42.059 0.231 0.000 0.922 116 L HN 0.648 nan 8.230 nan 0.000 0.443 117 Y N -3.778 116.522 120.300 0.000 0.000 2.679 117 Y HA 0.663 5.419 4.550 0.343 0.000 0.331 117 Y C -0.327 175.421 175.900 -0.254 0.000 1.183 117 Y CA -2.264 55.778 58.100 -0.097 0.000 1.290 117 Y CB 0.027 38.409 38.460 -0.129 0.000 1.489 117 Y HN -0.230 nan 8.280 nan 0.000 0.583 118 F N 0.147 120.318 119.950 0.369 0.000 2.523 118 F HA 0.622 5.355 4.527 0.344 0.000 0.329 118 F C -0.132 175.857 175.800 0.314 0.000 1.061 118 F CA -1.025 57.138 58.000 0.271 0.000 0.967 118 F CB 2.095 41.230 39.000 0.226 0.000 1.218 118 F HN 0.398 nan 8.300 nan 0.000 0.480 119 K N 1.213 121.890 120.400 0.462 0.000 2.553 119 K HA 0.444 4.970 4.320 0.343 0.000 0.250 119 K C -0.748 176.076 176.600 0.373 0.000 0.953 119 K CA -0.495 56.010 56.287 0.363 0.000 0.800 119 K CB 1.659 34.359 32.500 0.333 0.000 1.243 119 K HN 0.808 nan 8.250 nan 0.000 0.435 120 S N 2.241 118.091 115.700 0.251 0.000 2.655 120 S HA 0.125 4.801 4.470 0.343 0.000 0.265 120 S C 0.954 175.508 174.600 -0.075 0.000 1.240 120 S CA -0.217 58.095 58.200 0.186 0.000 0.986 120 S CB 1.034 64.285 63.200 0.086 0.000 0.985 120 S HN 0.734 nan 8.310 nan 0.000 0.562 121 E N 0.375 120.368 120.200 -0.344 0.000 2.187 121 E HA -0.158 4.398 4.350 0.343 0.000 0.199 121 E C 1.484 177.812 176.600 -0.454 0.000 1.004 121 E CA 1.776 57.662 56.400 -0.856 0.000 0.813 121 E CB -0.503 28.952 29.700 -0.408 0.000 0.736 121 E HN 0.910 nan 8.360 nan 0.000 0.468 122 T N -3.594 110.840 114.554 -0.201 0.000 3.145 122 T HA 0.398 4.954 4.350 0.343 0.000 0.255 122 T C 1.258 175.927 174.700 -0.052 0.000 1.039 122 T CA 0.172 62.206 62.100 -0.109 0.000 0.928 122 T CB 0.910 69.742 68.868 -0.061 0.000 1.029 122 T HN 0.274 nan 8.240 nan 0.000 0.554 123 G N 1.208 109.990 108.800 -0.029 0.000 2.175 123 G HA2 -0.245 3.921 3.960 0.343 0.000 0.244 123 G HA3 -0.245 3.921 3.960 0.343 0.000 0.244 123 G C 0.148 175.080 174.900 0.053 0.000 0.982 123 G CA -0.066 45.055 45.100 0.034 0.000 0.641 123 G HN 0.669 nan 8.290 nan 0.000 0.527 124 T N 1.515 116.096 114.554 0.045 0.000 2.817 124 T HA 0.433 4.989 4.350 0.343 0.000 0.295 124 T C 0.714 175.462 174.700 0.081 0.000 0.958 124 T CA 0.035 62.160 62.100 0.042 0.000 1.157 124 T CB 2.040 70.927 68.868 0.031 0.000 0.898 124 T HN 0.436 nan 8.240 nan 0.000 0.536 125 V N 5.228 125.165 119.914 0.038 0.000 2.498 125 V HA 0.310 4.636 4.120 0.343 0.000 0.279 125 V C 0.546 176.651 176.094 0.018 0.000 1.048 125 V CA -0.740 61.579 62.300 0.032 0.000 0.967 125 V CB 1.119 32.844 31.823 -0.162 0.000 0.988 125 V HN 0.817 nan 8.190 nan 0.000 0.473 126 N N 3.848 122.629 118.700 0.134 0.000 2.346 126 N HA 0.399 5.345 4.740 0.343 0.000 0.289 126 N C -0.517 175.104 175.510 0.186 0.000 1.027 126 N CA -0.572 52.560 53.050 0.137 0.000 0.864 126 N CB 1.999 40.587 38.487 0.169 0.000 1.370 126 N HN 0.629 nan 8.380 nan 0.000 0.481 127 K N 2.403 122.823 120.400 0.033 0.000 2.792 127 K HA 0.188 4.714 4.320 0.343 0.000 0.207 127 K C 0.294 177.080 176.600 0.309 0.000 1.103 127 K CA -0.087 56.191 56.287 -0.015 0.000 1.048 127 K CB 0.827 32.925 32.500 -0.671 0.000 0.777 127 K HN 0.569 nan 8.250 nan 0.000 0.468 128 E N 0.414 120.793 120.200 0.298 0.000 2.208 128 E HA -0.062 4.494 4.350 0.343 0.000 0.193 128 E C 0.569 177.411 176.600 0.403 0.000 0.988 128 E CA 0.784 57.353 56.400 0.281 0.000 0.828 128 E CB 0.436 30.242 29.700 0.178 0.000 0.763 128 E HN 0.037 nan 8.360 nan 0.000 0.478 129 T N -0.836 114.038 114.554 0.533 0.000 2.802 129 T HA 0.339 4.896 4.350 0.343 0.000 0.311 129 T C -1.416 173.650 174.700 0.610 0.000 1.405 129 T CA -0.766 61.661 62.100 0.545 0.000 1.016 129 T CB 0.838 69.989 68.868 0.471 0.000 1.352 129 T HN -0.071 nan 8.240 nan 0.000 0.498 130 L N 3.399 124.878 121.223 0.427 0.000 2.426 130 L HA 0.334 4.880 4.340 0.343 0.000 0.271 130 L C 1.071 177.985 176.870 0.074 0.000 1.169 130 L CA -0.623 54.354 54.840 0.229 0.000 0.836 130 L CB 0.369 42.506 42.059 0.130 0.000 1.112 130 L HN 0.616 nan 8.230 nan 0.000 0.465 131 N N 5.349 123.901 118.700 -0.245 0.000 2.452 131 N HA 0.029 4.975 4.740 0.343 0.000 0.266 131 N C -1.526 173.836 175.510 -0.247 0.000 1.209 131 N CA -1.334 51.368 53.050 -0.581 0.000 0.929 131 N CB 1.252 39.308 38.487 -0.719 0.000 1.063 131 N HN 0.342 nan 8.380 nan 0.000 0.472 132 P HA -0.150 nan 4.420 nan 0.000 0.222 132 P C 1.558 178.764 177.300 -0.156 0.000 1.142 132 P CA 0.854 63.716 63.100 -0.396 0.000 0.788 132 P CB 0.408 31.726 31.700 -0.636 0.000 0.767 133 L N -0.558 120.634 121.223 -0.051 0.000 2.191 133 L HA -0.062 4.485 4.340 0.343 0.000 0.212 133 L C 1.777 178.766 176.870 0.199 0.000 1.103 133 L CA 0.816 55.712 54.840 0.094 0.000 0.769 133 L CB -0.705 41.484 42.059 0.216 0.000 0.908 133 L HN -0.080 nan 8.230 nan 0.000 0.438 134 A N -0.346 122.524 122.820 0.083 0.000 3.077 134 A HA 0.156 4.682 4.320 0.343 0.000 0.255 134 A C 1.684 179.259 177.584 -0.014 0.000 1.728 134 A CA 0.334 52.382 52.037 0.019 0.000 1.383 134 A CB -0.416 18.511 19.000 -0.121 0.000 1.097 134 A HN 0.424 nan 8.150 nan 0.000 0.634 135 S N 0.760 116.477 115.700 0.028 0.000 2.419 135 S HA -0.220 4.456 4.470 0.343 0.000 0.235 135 S C 1.462 176.053 174.600 -0.015 0.000 1.019 135 S CA 1.282 59.482 58.200 -0.001 0.000 0.982 135 S CB -0.308 62.911 63.200 0.032 0.000 0.789 135 S HN 0.771 nan 8.310 nan 0.000 0.490 136 D N 1.994 122.400 120.400 0.010 0.000 2.097 136 D HA -0.082 4.764 4.640 0.343 0.000 0.197 136 D C 1.981 178.277 176.300 -0.008 0.000 0.984 136 D CA 1.058 55.063 54.000 0.009 0.000 0.826 136 D CB -0.860 39.957 40.800 0.028 0.000 0.973 136 D HN 0.419 nan 8.370 nan 0.000 0.460 137 V N 1.116 121.017 119.914 -0.021 0.000 2.358 137 V HA -0.169 4.157 4.120 0.343 0.000 0.246 137 V C 2.792 178.864 176.094 -0.036 0.000 1.047 137 V CA 1.031 63.326 62.300 -0.008 0.000 1.035 137 V CB -0.433 31.378 31.823 -0.020 0.000 0.658 137 V HN 0.168 nan 8.190 nan 0.000 0.452 138 I N -0.094 120.393 120.570 -0.138 0.000 2.163 138 I HA -0.292 4.084 4.170 0.343 0.000 0.243 138 I C 2.759 178.711 176.117 -0.276 0.000 1.085 138 I CA 2.001 63.081 61.300 -0.367 0.000 1.347 138 I CB -0.481 37.248 38.000 -0.452 0.000 1.044 138 I HN 0.247 nan 8.210 nan 0.000 0.408 139 R N 1.496 121.907 120.500 -0.148 0.000 2.096 139 R HA -0.266 4.280 4.340 0.343 0.000 0.240 139 R C 2.348 178.622 176.300 -0.044 0.000 1.139 139 R CA 2.133 58.180 56.100 -0.088 0.000 0.952 139 R CB -0.212 30.063 30.300 -0.041 0.000 0.854 139 R HN 0.260 nan 8.270 nan 0.000 0.436 140 K N -0.141 120.257 120.400 -0.003 0.000 2.001 140 K HA -0.134 4.392 4.320 0.343 0.000 0.208 140 K C 1.923 178.580 176.600 0.094 0.000 1.048 140 K CA 1.523 57.839 56.287 0.049 0.000 0.932 140 K CB 0.036 32.579 32.500 0.072 0.000 0.715 140 K HN 0.133 nan 8.250 nan 0.000 0.437 141 E N 0.100 120.383 120.200 0.139 0.000 2.051 141 E HA -0.185 4.371 4.350 0.343 0.000 0.192 141 E C 2.158 178.818 176.600 0.100 0.000 0.991 141 E CA 1.295 57.845 56.400 0.250 0.000 0.799 141 E CB -0.466 29.474 29.700 0.399 0.000 0.748 141 E HN 0.387 nan 8.360 nan 0.000 0.449 142 Y N 0.853 120.943 120.300 -0.349 0.000 2.200 142 Y HA -0.043 4.713 4.550 0.344 0.000 0.290 142 Y C 2.578 178.007 175.900 -0.786 0.000 1.137 142 Y CA 0.968 58.615 58.100 -0.755 0.000 1.163 142 Y CB -1.164 36.830 38.460 -0.775 0.000 0.988 142 Y HN 0.101 nan 8.280 nan 0.000 0.518 143 G N -0.274 108.384 108.800 -0.237 0.000 2.446 143 G HA2 -0.249 3.917 3.960 0.343 0.000 0.217 143 G HA3 -0.249 3.917 3.960 0.343 0.000 0.217 143 G C 1.546 176.414 174.900 -0.052 0.000 1.168 143 G CA 1.096 46.108 45.100 -0.147 0.000 0.771 143 G HN 0.430 nan 8.290 nan 0.000 0.551 144 E N -0.345 119.878 120.200 0.038 0.000 2.072 144 E HA -0.065 4.491 4.350 0.343 0.000 0.191 144 E C 2.390 179.088 176.600 0.163 0.000 0.985 144 E CA 0.680 57.177 56.400 0.160 0.000 0.801 144 E CB -0.160 29.718 29.700 0.296 0.000 0.750 144 E HN 0.347 nan 8.360 nan 0.000 0.452 145 L N 0.450 121.749 121.223 0.126 0.000 2.027 145 L HA -0.183 4.363 4.340 0.343 0.000 0.206 145 L C 2.069 179.033 176.870 0.157 0.000 1.074 145 L CA 1.706 56.616 54.840 0.118 0.000 0.745 145 L CB -0.594 41.421 42.059 -0.073 0.000 0.898 145 L HN 0.080 nan 8.230 nan 0.000 0.433 146 Y N 0.174 120.451 120.300 -0.037 0.000 2.128 146 Y HA -0.204 4.552 4.550 0.344 0.000 0.284 146 Y C 2.738 178.625 175.900 -0.022 0.000 1.154 146 Y CA 1.532 59.612 58.100 -0.034 0.000 1.149 146 Y CB -1.803 36.471 38.460 -0.310 0.000 0.976 146 Y HN 0.239 nan 8.280 nan 0.000 0.505 147 T N 0.217 114.818 114.554 0.078 0.000 2.708 147 T HA -0.173 4.383 4.350 0.343 0.000 0.266 147 T C 2.219 176.918 174.700 -0.002 0.000 1.037 147 T CA 1.557 63.666 62.100 0.017 0.000 1.146 147 T CB -0.613 68.259 68.868 0.006 0.000 0.865 147 T HN 0.402 nan 8.240 nan 0.000 0.435 148 A N 0.776 123.550 122.820 -0.078 0.000 1.933 148 A HA -0.006 4.520 4.320 0.343 0.000 0.218 148 A C 2.012 179.358 177.584 -0.397 0.000 1.175 148 A CA 1.228 53.135 52.037 -0.215 0.000 0.628 148 A CB -0.928 17.670 19.000 -0.669 0.000 0.814 148 A HN 0.484 nan 8.150 nan 0.000 0.444 149 F N 0.971 120.602 119.950 -0.532 0.000 2.102 149 F HA -0.060 4.673 4.527 0.343 0.000 0.298 149 F C 2.537 178.147 175.800 -0.318 0.000 1.105 149 F CA 1.186 58.701 58.000 -0.810 0.000 1.239 149 F CB -0.429 38.410 39.000 -0.269 0.000 0.991 149 F HN 0.251 nan 8.300 nan 0.000 0.474 150 A N 0.398 123.341 122.820 0.206 0.000 1.908 150 A HA -0.139 4.387 4.320 0.343 0.000 0.218 150 A C 2.400 179.954 177.584 -0.050 0.000 1.181 150 A CA 2.060 54.276 52.037 0.300 0.000 0.627 150 A CB -1.602 17.616 19.000 0.363 0.000 0.818 150 A HN 0.512 nan 8.150 nan 0.000 0.445 151 A N -0.433 122.315 122.820 -0.120 0.000 1.898 151 A HA 0.229 4.755 4.320 0.343 0.000 0.216 151 A C 2.467 179.950 177.584 -0.168 0.000 1.181 151 A CA 1.934 53.891 52.037 -0.133 0.000 0.620 151 A CB -0.906 18.044 19.000 -0.083 0.000 0.819 151 A HN 1.068 nan 8.150 nan 0.000 0.442 152 A N -1.453 121.197 122.820 -0.284 0.000 2.014 152 A HA 0.057 4.583 4.320 0.343 0.000 0.218 152 A C 1.866 179.290 177.584 -0.267 0.000 1.163 152 A CA 1.543 53.419 52.037 -0.268 0.000 0.652 152 A CB -0.263 18.507 19.000 -0.383 0.000 0.808 152 A HN 0.398 nan 8.150 nan 0.000 0.449 153 M N -0.945 118.434 119.600 -0.369 0.000 2.371 153 M HA 0.154 4.840 4.480 0.343 0.000 0.246 153 M C 1.490 177.848 176.300 0.098 0.000 1.103 153 M CA 0.363 55.548 55.300 -0.191 0.000 1.010 153 M CB -0.479 31.759 32.600 -0.604 0.000 1.457 153 M HN 0.527 nan 8.290 nan 0.000 0.486 154 K N 1.732 122.117 120.400 -0.025 0.000 2.074 154 K HA -0.158 4.368 4.320 0.343 0.000 0.209 154 K C -1.015 175.532 176.600 -0.088 0.000 1.048 154 K CA 1.646 57.863 56.287 -0.116 0.000 0.926 154 K CB -0.642 31.735 32.500 -0.205 0.000 0.713 154 K HN 0.118 nan 8.250 nan 0.000 0.444 155 P HA -0.133 nan 4.420 nan 0.000 0.221 155 P C -0.055 176.952 177.300 -0.489 0.000 1.145 155 P CA 1.122 64.004 63.100 -0.364 0.000 0.795 155 P CB 0.059 31.452 31.700 -0.511 0.000 0.775 156 Y N -0.947 119.358 120.300 0.009 0.000 2.571 156 Y HA 0.196 4.953 4.550 0.344 0.000 0.275 156 Y C 2.017 177.969 175.900 0.087 0.000 1.179 156 Y CA -0.378 57.733 58.100 0.018 0.000 1.242 156 Y CB -0.500 37.942 38.460 -0.031 0.000 1.126 156 Y HN -0.101 nan 8.280 nan 0.000 0.524 157 K N 1.259 121.798 120.400 0.233 0.000 2.089 157 K HA -0.251 4.275 4.320 0.343 0.000 0.210 157 K C 1.261 177.972 176.600 0.185 0.000 1.048 157 K CA 2.371 58.851 56.287 0.322 0.000 0.926 157 K CB -0.172 32.429 32.500 0.167 0.000 0.714 157 K HN 0.436 nan 8.250 nan 0.000 0.448 158 D N 0.623 121.087 120.400 0.107 0.000 2.265 158 D HA -0.139 4.707 4.640 0.343 0.000 0.208 158 D C 1.745 178.089 176.300 0.075 0.000 0.977 158 D CA 1.515 55.560 54.000 0.075 0.000 0.871 158 D CB -0.161 40.664 40.800 0.041 0.000 0.925 158 D HN 0.371 nan 8.370 nan 0.000 0.485 159 V N -2.254 117.718 119.914 0.097 0.000 3.578 159 V HA 0.304 4.630 4.120 0.343 0.000 0.290 159 V C 0.910 177.027 176.094 0.039 0.000 1.376 159 V CA -0.542 61.798 62.300 0.067 0.000 1.083 159 V CB -0.446 31.433 31.823 0.094 0.000 0.911 159 V HN -0.067 nan 8.190 nan 0.000 0.433 160 I N 1.856 122.440 120.570 0.023 0.000 2.301 160 I HA 0.534 4.910 4.170 0.343 0.000 0.292 160 I C 1.428 177.517 176.117 -0.046 0.000 1.046 160 I CA 0.168 61.427 61.300 -0.068 0.000 1.282 160 I CB 1.551 39.403 38.000 -0.246 0.000 1.409 160 I HN 0.190 nan 8.210 nan 0.000 0.484 161 A N 6.495 129.296 122.820 -0.031 0.000 2.030 161 A HA 0.123 4.649 4.320 0.343 0.000 0.215 161 A C 0.844 178.402 177.584 -0.044 0.000 1.164 161 A CA 0.838 52.895 52.037 0.033 0.000 0.697 161 A CB 0.249 19.347 19.000 0.164 0.000 0.827 161 A HN 0.712 nan 8.150 nan 0.000 0.457 162 K N -1.227 119.077 120.400 -0.160 0.000 2.642 162 K HA 0.578 5.104 4.320 0.343 0.000 0.290 162 K C -2.267 174.117 176.600 -0.360 0.000 1.006 162 K CA -0.689 55.445 56.287 -0.255 0.000 0.869 162 K CB 0.911 33.222 32.500 -0.315 0.000 1.499 162 K HN 0.096 nan 8.250 nan 0.000 0.403 163 I N 2.696 123.018 120.570 -0.413 0.000 2.498 163 I HA 0.341 4.718 4.170 0.343 0.000 0.290 163 I C -1.262 174.621 176.117 -0.389 0.000 1.032 163 I CA -0.922 60.101 61.300 -0.462 0.000 1.073 163 I CB 1.484 39.090 38.000 -0.657 0.000 1.251 163 I HN 0.500 nan 8.210 nan 0.000 0.426 164 Y N 5.844 125.955 120.300 -0.316 0.000 2.361 164 Y HA 0.590 5.345 4.550 0.342 0.000 0.332 164 Y C -0.111 175.648 175.900 -0.235 0.000 1.101 164 Y CA -0.463 57.499 58.100 -0.231 0.000 1.137 164 Y CB 1.508 39.841 38.460 -0.212 0.000 1.207 164 Y HN 0.287 nan 8.280 nan 0.000 0.463 165 L N 1.739 123.008 121.223 0.077 0.000 2.322 165 L HA 0.559 5.105 4.340 0.343 0.000 0.269 165 L C -0.094 176.814 176.870 0.064 0.000 1.012 165 L CA -1.018 53.827 54.840 0.008 0.000 0.815 165 L CB 1.832 43.897 42.059 0.010 0.000 1.295 165 L HN 0.455 nan 8.230 nan 0.000 0.438 166 S N -0.107 115.646 115.700 0.089 0.000 2.448 166 S HA 0.441 5.118 4.470 0.343 0.000 0.320 166 S C 0.659 175.385 174.600 0.210 0.000 1.071 166 S CA -0.446 57.835 58.200 0.135 0.000 1.113 166 S CB 1.036 64.401 63.200 0.275 0.000 0.972 166 S HN 0.795 nan 8.310 nan 0.000 0.465 167 G N 2.728 111.633 108.800 0.176 0.000 3.042 167 G HA2 0.549 4.715 3.960 0.343 0.000 0.212 167 G HA3 0.549 4.715 3.960 0.343 0.000 0.212 167 G C 0.632 175.698 174.900 0.278 0.000 1.166 167 G CA 0.166 45.421 45.100 0.259 0.000 0.767 167 G HN 1.155 nan 8.290 nan 0.000 0.546 168 G N -0.297 108.609 108.800 0.176 0.000 2.336 168 G HA2 0.416 4.582 3.960 0.343 0.000 0.286 168 G HA3 0.416 4.582 3.960 0.343 0.000 0.286 168 G C -3.219 171.688 174.900 0.011 0.000 1.269 168 G CA -0.643 44.521 45.100 0.106 0.000 0.873 168 G HN -0.020 nan 8.290 nan 0.000 0.494 169 P HA 0.352 nan 4.420 nan 0.000 0.266 169 P C 0.631 177.829 177.300 -0.170 0.000 1.195 169 P CA 1.746 64.812 63.100 -0.056 0.000 0.768 169 P CB 1.158 32.789 31.700 -0.115 0.000 0.838 170 A N 2.861 125.583 122.820 -0.163 0.000 2.799 170 A HA -0.096 4.430 4.320 0.343 0.000 0.287 170 A C 1.391 178.722 177.584 -0.423 0.000 1.484 170 A CA 1.404 53.352 52.037 -0.148 0.000 0.813 170 A CB -2.544 16.459 19.000 0.006 0.000 1.009 170 A HN 1.208 nan 8.150 nan 0.000 0.545 171 G N -3.377 104.731 108.800 -1.154 0.000 2.166 171 G HA2 0.192 4.358 3.960 0.343 0.000 0.260 171 G HA3 0.192 4.358 3.960 0.343 0.000 0.260 171 G C 0.661 175.436 174.900 -0.209 0.000 0.986 171 G CA 1.420 46.128 45.100 -0.654 0.000 0.683 171 G HN 2.627 nan 8.290 nan 0.000 0.527 172 A N -0.815 121.932 122.820 -0.121 0.000 2.356 172 A HA 0.821 5.347 4.320 0.343 0.000 0.323 172 A C 0.004 177.646 177.584 0.097 0.000 1.119 172 A CA -0.521 51.542 52.037 0.045 0.000 0.790 172 A CB 1.434 20.498 19.000 0.107 0.000 1.273 172 A HN 1.441 nan 8.150 nan 0.000 0.452 173 L N 3.089 124.434 121.223 0.203 0.000 2.515 173 L HA 0.495 5.041 4.340 0.343 0.000 0.281 173 L C 0.533 177.486 176.870 0.140 0.000 1.131 173 L CA 0.890 55.847 54.840 0.196 0.000 0.905 173 L CB -1.016 41.227 42.059 0.307 0.000 1.246 173 L HN 0.858 nan 8.230 nan 0.000 0.463 174 R N 2.297 122.740 120.500 -0.097 0.000 2.832 174 R HA 0.313 4.859 4.340 0.343 0.000 0.283 174 R C -1.655 174.359 176.300 -0.477 0.000 0.998 174 R CA -1.028 54.881 56.100 -0.318 0.000 0.843 174 R CB 0.273 30.450 30.300 -0.205 0.000 1.332 174 R HN 0.171 nan 8.270 nan 0.000 0.490 175 Y N 0.429 120.521 120.300 -0.347 0.000 2.376 175 Y HA 0.422 5.178 4.550 0.344 0.000 0.325 175 Y C -1.725 173.899 175.900 -0.459 0.000 1.199 175 Y CA -2.422 55.415 58.100 -0.438 0.000 1.206 175 Y CB 1.280 39.550 38.460 -0.317 0.000 1.229 175 Y HN 0.384 nan 8.280 nan 0.000 0.480 176 P HA 0.038 nan 4.420 nan 0.000 0.230 176 P C 0.138 177.298 177.300 -0.234 0.000 1.791 176 P CA 0.130 63.005 63.100 -0.375 0.000 1.020 176 P CB -0.089 31.386 31.700 -0.374 0.000 1.977 177 S N 0.227 115.818 115.700 -0.182 0.000 2.527 177 S HA -0.048 4.629 4.470 0.343 0.000 0.222 177 S C 0.568 175.243 174.600 0.125 0.000 0.985 177 S CA -0.103 58.091 58.200 -0.010 0.000 0.921 177 S CB -0.908 62.312 63.200 0.033 0.000 0.772 177 S HN 0.358 nan 8.310 nan 0.000 0.529 178 Y N 1.803 122.155 120.300 0.088 0.000 2.686 178 Y HA 0.744 5.500 4.550 0.343 0.000 0.331 178 Y C -0.306 175.649 175.900 0.093 0.000 0.996 178 Y CA -1.132 57.057 58.100 0.149 0.000 1.293 178 Y CB 0.139 38.805 38.460 0.343 0.000 1.092 178 Y HN 0.132 nan 8.280 nan 0.000 0.524 179 T N -1.832 112.799 114.554 0.128 0.000 2.903 179 T HA 0.333 4.889 4.350 0.343 0.000 0.299 179 T C 0.586 175.323 174.700 0.061 0.000 1.093 179 T CA -0.564 61.574 62.100 0.063 0.000 1.002 179 T CB 1.727 70.597 68.868 0.004 0.000 1.127 179 T HN 0.415 nan 8.240 nan 0.000 0.488 180 T N 1.640 116.219 114.554 0.041 0.000 2.708 180 T HA -0.141 4.415 4.350 0.343 0.000 0.266 180 T C 2.332 177.041 174.700 0.016 0.000 1.037 180 T CA 2.029 64.145 62.100 0.027 0.000 1.146 180 T CB -0.680 68.197 68.868 0.014 0.000 0.865 180 T HN 0.900 nan 8.240 nan 0.000 0.435 181 S N 1.465 117.170 115.700 0.009 0.000 2.419 181 S HA -0.131 4.545 4.470 0.343 0.000 0.233 181 S C 1.597 176.201 174.600 0.007 0.000 1.016 181 S CA 1.320 59.521 58.200 0.001 0.000 0.974 181 S CB -0.357 62.838 63.200 -0.009 0.000 0.786 181 S HN 0.364 nan 8.310 nan 0.000 0.492 182 D N 1.127 121.537 120.400 0.017 0.000 2.328 182 D HA 0.255 5.101 4.640 0.343 0.000 0.221 182 D C 1.270 177.586 176.300 0.026 0.000 1.072 182 D CA 0.498 54.511 54.000 0.022 0.000 0.850 182 D CB -0.355 40.463 40.800 0.031 0.000 0.922 182 D HN 0.510 nan 8.370 nan 0.000 0.516 183 G N 0.835 109.650 108.800 0.026 0.000 2.283 183 G HA2 -0.303 3.863 3.960 0.343 0.000 0.280 183 G HA3 -0.303 3.863 3.960 0.343 0.000 0.280 183 G C 0.826 175.751 174.900 0.042 0.000 1.029 183 G CA 1.072 46.188 45.100 0.026 0.000 0.840 183 G HN 0.471 nan 8.290 nan 0.000 0.505 184 T N -2.574 112.022 114.554 0.070 0.000 3.252 184 T HA 0.579 5.136 4.350 0.343 0.000 0.286 184 T C 1.186 175.990 174.700 0.173 0.000 1.013 184 T CA 0.637 62.806 62.100 0.115 0.000 0.914 184 T CB 1.007 69.953 68.868 0.130 0.000 1.131 184 T HN 1.249 nan 8.240 nan 0.000 0.529 185 G N 0.854 109.721 108.800 0.112 0.000 2.594 185 G HA2 0.371 4.537 3.960 0.343 0.000 0.243 185 G HA3 0.371 4.537 3.960 0.343 0.000 0.243 185 G C -0.450 174.449 174.900 -0.001 0.000 1.229 185 G CA -0.753 44.410 45.100 0.105 0.000 0.843 185 G HN 0.491 nan 8.290 nan 0.000 0.578 186 Y N 2.410 122.516 120.300 -0.323 0.000 2.904 186 Y HA 0.158 4.916 4.550 0.347 0.000 0.336 186 Y C -1.097 174.567 175.900 -0.394 0.000 1.263 186 Y CA -0.749 56.917 58.100 -0.723 0.000 1.547 186 Y CB 0.925 38.772 38.460 -1.022 0.000 1.272 186 Y HN 0.346 nan 8.280 nan 0.000 0.596 187 P HA 0.203 nan 4.420 nan 0.000 0.250 187 P C -0.843 176.248 177.300 -0.348 0.000 1.808 187 P CA -0.171 62.136 63.100 -1.323 0.000 1.117 187 P CB 0.236 31.023 31.700 -1.521 0.000 1.602 188 S N 1.127 116.742 115.700 -0.141 0.000 2.608 188 S HA 0.254 4.930 4.470 0.343 0.000 0.261 188 S C 0.758 175.469 174.600 0.186 0.000 1.314 188 S CA -0.607 57.612 58.200 0.032 0.000 0.992 188 S CB 0.635 63.851 63.200 0.027 0.000 0.935 188 S HN 0.368 nan 8.310 nan 0.000 0.564 189 R N 0.231 120.794 120.500 0.106 0.000 2.694 189 R HA 0.487 5.033 4.340 0.343 0.000 0.268 189 R C 0.479 176.828 176.300 0.082 0.000 1.061 189 R CA -0.424 55.720 56.100 0.073 0.000 1.133 189 R CB -0.126 30.191 30.300 0.027 0.000 1.020 189 R HN 0.592 nan 8.270 nan 0.000 0.475 190 G N 1.247 110.058 108.800 0.019 0.000 2.504 190 G HA2 0.289 4.455 3.960 0.343 0.000 0.288 190 G HA3 0.289 4.455 3.960 0.343 0.000 0.288 190 G C -0.944 173.908 174.900 -0.080 0.000 1.182 190 G CA -0.948 44.164 45.100 0.020 0.000 0.894 190 G HN 0.524 nan 8.290 nan 0.000 0.521 191 K N -0.097 120.272 120.400 -0.052 0.000 2.221 191 K HA 0.352 4.878 4.320 0.343 0.000 0.258 191 K C -0.854 175.713 176.600 -0.055 0.000 0.944 191 K CA -0.452 55.810 56.287 -0.041 0.000 0.823 191 K CB 1.777 34.290 32.500 0.021 0.000 1.113 191 K HN 0.350 nan 8.250 nan 0.000 0.431 192 F N 1.591 121.586 119.950 0.076 0.000 2.553 192 F HA -0.023 4.710 4.527 0.344 0.000 0.356 192 F C 1.395 177.327 175.800 0.219 0.000 1.142 192 F CA 0.316 58.358 58.000 0.070 0.000 1.322 192 F CB 0.578 39.535 39.000 -0.072 0.000 1.126 192 F HN 0.257 nan 8.300 nan 0.000 0.599 193 Q N 2.738 122.734 119.800 0.328 0.000 2.490 193 Q HA 0.384 4.931 4.340 0.343 0.000 0.397 193 Q C -0.266 175.917 176.000 0.305 0.000 0.937 193 Q CA -0.106 55.883 55.803 0.310 0.000 1.108 193 Q CB 1.177 30.017 28.738 0.169 0.000 1.336 193 Q HN 0.659 nan 8.270 nan 0.000 0.410 194 A N 0.181 123.113 122.820 0.187 0.000 2.795 194 A HA 0.376 4.902 4.320 0.343 0.000 0.282 194 A C -0.357 177.000 177.584 -0.378 0.000 0.964 194 A CA -0.280 51.748 52.037 -0.014 0.000 1.045 194 A CB -0.008 19.021 19.000 0.049 0.000 1.174 194 A HN 0.313 nan 8.150 nan 0.000 0.493 195 Y N 0.428 120.825 120.300 0.162 0.000 2.584 195 Y HA 0.143 4.899 4.550 0.343 0.000 0.254 195 Y C 1.410 177.383 175.900 0.122 0.000 1.177 195 Y CA 0.193 58.362 58.100 0.116 0.000 1.216 195 Y CB 0.267 38.777 38.460 0.084 0.000 1.172 195 Y HN 0.408 nan 8.280 nan 0.000 0.529 196 T N -2.550 112.123 114.554 0.198 0.000 2.828 196 T HA 0.071 4.627 4.350 0.343 0.000 0.290 196 T C 1.174 175.955 174.700 0.134 0.000 1.019 196 T CA -0.561 61.625 62.100 0.144 0.000 1.031 196 T CB 1.270 70.161 68.868 0.038 0.000 1.001 196 T HN 0.079 nan 8.240 nan 0.000 0.531 197 E N -0.033 120.243 120.200 0.126 0.000 2.106 197 E HA -0.042 4.514 4.350 0.343 0.000 0.192 197 E C 1.526 178.219 176.600 0.154 0.000 0.984 197 E CA 0.728 57.202 56.400 0.124 0.000 0.806 197 E CB -0.416 29.352 29.700 0.113 0.000 0.750 197 E HN 0.748 nan 8.360 nan 0.000 0.458 198 F N 1.690 121.646 119.950 0.011 0.000 2.102 198 F HA -0.173 4.560 4.527 0.343 0.000 0.298 198 F C 2.263 178.117 175.800 0.090 0.000 1.105 198 F CA 1.452 59.468 58.000 0.027 0.000 1.239 198 F CB -0.454 38.531 39.000 -0.025 0.000 0.991 198 F HN -0.010 nan 8.300 nan 0.000 0.474 199 A N 0.240 123.156 122.820 0.160 0.000 1.877 199 A HA -0.219 4.307 4.320 0.343 0.000 0.216 199 A C 2.273 179.932 177.584 0.126 0.000 1.186 199 A CA 1.949 54.103 52.037 0.196 0.000 0.620 199 A CB -0.693 18.456 19.000 0.248 0.000 0.822 199 A HN 0.454 nan 8.150 nan 0.000 0.443 200 K N -0.436 119.993 120.400 0.049 0.000 2.057 200 K HA -0.109 4.417 4.320 0.343 0.000 0.207 200 K C 2.450 179.042 176.600 -0.014 0.000 1.049 200 K CA 1.360 57.651 56.287 0.007 0.000 0.931 200 K CB -0.261 32.253 32.500 0.022 0.000 0.714 200 K HN 0.468 nan 8.250 nan 0.000 0.440 201 S N 1.075 116.757 115.700 -0.030 0.000 2.368 201 S HA -0.133 4.543 4.470 0.343 0.000 0.225 201 S C 1.904 176.443 174.600 -0.102 0.000 1.030 201 S CA 1.249 59.411 58.200 -0.064 0.000 0.999 201 S CB 0.022 63.186 63.200 -0.060 0.000 0.844 201 S HN 0.114 nan 8.310 nan 0.000 0.459 202 K N 0.425 120.745 120.400 -0.134 0.000 2.057 202 K HA -0.035 4.491 4.320 0.343 0.000 0.207 202 K C 1.808 178.425 176.600 0.029 0.000 1.049 202 K CA 1.093 57.368 56.287 -0.020 0.000 0.931 202 K CB -0.887 31.642 32.500 0.048 0.000 0.714 202 K HN 0.554 nan 8.250 nan 0.000 0.440 203 F N 2.315 121.972 119.950 -0.487 0.000 2.134 203 F HA -0.133 4.600 4.527 0.344 0.000 0.299 203 F C 2.484 178.065 175.800 -0.364 0.000 1.097 203 F CA 1.358 58.668 58.000 -1.151 0.000 1.264 203 F CB -0.310 37.798 39.000 -1.487 0.000 1.001 203 F HN -0.070 nan 8.300 nan 0.000 0.479 204 R N 0.382 120.664 120.500 -0.365 0.000 2.083 204 R HA -0.157 4.389 4.340 0.343 0.000 0.237 204 R C 2.331 178.507 176.300 -0.208 0.000 1.137 204 R CA 2.054 57.968 56.100 -0.309 0.000 0.951 204 R CB -0.557 29.655 30.300 -0.146 0.000 0.851 204 R HN 0.427 nan 8.270 nan 0.000 0.434 205 L N -0.907 120.251 121.223 -0.107 0.000 2.046 205 L HA -0.190 4.356 4.340 0.343 0.000 0.208 205 L C 2.339 179.205 176.870 -0.006 0.000 1.077 205 L CA 1.367 56.179 54.840 -0.046 0.000 0.747 205 L CB -0.577 41.480 42.059 -0.003 0.000 0.896 205 L HN 0.403 nan 8.230 nan 0.000 0.432 206 W N 0.258 121.472 121.300 -0.142 0.000 2.358 206 W HA -0.182 4.684 4.660 0.344 0.000 0.303 206 W C 2.266 178.704 176.519 -0.136 0.000 1.208 206 W CA 1.519 58.828 57.345 -0.060 0.000 1.274 206 W CB -0.207 29.302 29.460 0.082 0.000 1.138 206 W HN -0.213 nan 8.180 nan 0.000 0.515 207 V N 1.194 121.064 119.914 -0.074 0.000 2.295 207 V HA -0.322 4.004 4.120 0.343 0.000 0.246 207 V C 2.310 178.240 176.094 -0.273 0.000 1.049 207 V CA 2.054 64.225 62.300 -0.214 0.000 1.024 207 V CB -0.985 30.695 31.823 -0.238 0.000 0.648 207 V HN 0.230 nan 8.190 nan 0.000 0.447 208 L N 0.300 121.389 121.223 -0.223 0.000 2.201 208 L HA -0.162 4.384 4.340 0.343 0.000 0.212 208 L C 2.338 179.085 176.870 -0.205 0.000 1.105 208 L CA 1.790 56.521 54.840 -0.181 0.000 0.775 208 L CB -0.690 41.284 42.059 -0.141 0.000 0.913 208 L HN 0.466 nan 8.230 nan 0.000 0.440 209 N N 0.542 119.090 118.700 -0.253 0.000 2.216 209 N HA -0.222 4.724 4.740 0.343 0.000 0.183 209 N C 1.837 177.120 175.510 -0.378 0.000 1.017 209 N CA 1.216 54.109 53.050 -0.261 0.000 0.861 209 N CB 0.055 38.399 38.487 -0.237 0.000 0.986 209 N HN 0.144 nan 8.380 nan 0.000 0.428 210 K N -1.263 118.775 120.400 -0.604 0.000 2.025 210 K HA -0.114 4.412 4.320 0.343 0.000 0.207 210 K C 0.795 176.939 176.600 -0.760 0.000 1.049 210 K CA 1.259 57.060 56.287 -0.809 0.000 0.933 210 K CB -0.090 31.662 32.500 -1.246 0.000 0.714 210 K HN 0.284 nan 8.250 nan 0.000 0.438 211 Y N -1.084 119.039 120.300 -0.294 0.000 2.449 211 Y HA 0.256 5.012 4.550 0.343 0.000 0.254 211 Y C 1.532 177.316 175.900 -0.194 0.000 1.140 211 Y CA 0.271 58.227 58.100 -0.239 0.000 1.272 211 Y CB 1.050 39.330 38.460 -0.300 0.000 1.114 211 Y HN 0.381 nan 8.280 nan 0.000 0.525 212 G N 0.317 109.065 108.800 -0.087 0.000 3.909 212 G HA2 -0.319 3.847 3.960 0.343 0.000 0.218 212 G HA3 -0.319 3.847 3.960 0.343 0.000 0.218 212 G C 0.456 175.311 174.900 -0.075 0.000 1.404 212 G CA 0.371 45.424 45.100 -0.079 0.000 0.905 212 G HN 0.613 nan 8.290 nan 0.000 0.589 213 S N 0.091 115.749 115.700 -0.071 0.000 2.632 213 S HA 0.741 5.417 4.470 0.343 0.000 0.289 213 S C 0.919 175.445 174.600 -0.124 0.000 1.115 213 S CA 0.098 58.246 58.200 -0.087 0.000 0.889 213 S CB 2.067 65.224 63.200 -0.072 0.000 1.116 213 S HN 1.060 nan 8.310 nan 0.000 0.486 214 L N 1.512 122.659 121.223 -0.127 0.000 2.079 214 L HA -0.096 4.450 4.340 0.343 0.000 0.210 214 L C 1.861 178.629 176.870 -0.171 0.000 1.081 214 L CA 2.450 57.195 54.840 -0.159 0.000 0.752 214 L CB -1.576 40.414 42.059 -0.114 0.000 0.896 214 L HN 0.988 nan 8.230 nan 0.000 0.433 215 N N -0.148 118.476 118.700 -0.127 0.000 2.223 215 N HA -0.195 4.751 4.740 0.343 0.000 0.185 215 N C 1.711 177.129 175.510 -0.153 0.000 1.016 215 N CA 1.216 54.195 53.050 -0.118 0.000 0.863 215 N CB 0.105 38.543 38.487 -0.081 0.000 0.983 215 N HN 0.282 nan 8.380 nan 0.000 0.429 216 E N -0.256 119.847 120.200 -0.162 0.000 2.152 216 E HA -0.041 4.515 4.350 0.343 0.000 0.192 216 E C 2.038 178.390 176.600 -0.413 0.000 0.983 216 E CA 0.384 56.672 56.400 -0.186 0.000 0.818 216 E CB -0.265 29.388 29.700 -0.077 0.000 0.758 216 E HN 0.215 nan 8.360 nan 0.000 0.467 217 V N 2.461 122.075 119.914 -0.499 0.000 2.295 217 V HA -0.256 4.070 4.120 0.343 0.000 0.246 217 V C 2.053 177.687 176.094 -0.767 0.000 1.049 217 V CA 1.656 63.394 62.300 -0.936 0.000 1.024 217 V CB -0.522 30.813 31.823 -0.813 0.000 0.648 217 V HN 0.219 nan 8.190 nan 0.000 0.447 218 N N 0.312 118.778 118.700 -0.391 0.000 2.104 218 N HA -0.174 4.772 4.740 0.343 0.000 0.190 218 N C 1.838 177.264 175.510 -0.140 0.000 1.024 218 N CA 1.461 54.402 53.050 -0.181 0.000 0.853 218 N CB -0.270 38.153 38.487 -0.108 0.000 1.008 218 N HN 0.540 nan 8.380 nan 0.000 0.424 219 K N 0.668 120.957 120.400 -0.185 0.000 2.057 219 K HA 0.021 4.547 4.320 0.343 0.000 0.207 219 K C 2.058 178.584 176.600 -0.124 0.000 1.049 219 K CA 1.235 57.448 56.287 -0.124 0.000 0.931 219 K CB -0.087 32.345 32.500 -0.114 0.000 0.714 219 K HN 0.117 nan 8.250 nan 0.000 0.440 220 A N 0.332 122.980 122.820 -0.287 0.000 1.968 220 A HA -0.122 4.404 4.320 0.343 0.000 0.217 220 A C 1.271 178.895 177.584 0.066 0.000 1.169 220 A CA 0.896 52.791 52.037 -0.237 0.000 0.638 220 A CB -0.448 18.094 19.000 -0.763 0.000 0.812 220 A HN 0.372 nan 8.150 nan 0.000 0.446 221 W N -1.182 120.023 121.300 -0.158 0.000 3.077 221 W HA 0.363 5.229 4.660 0.344 0.000 0.266 221 W C 1.567 178.074 176.519 -0.019 0.000 1.300 221 W CA 0.068 57.393 57.345 -0.033 0.000 1.586 221 W CB -0.893 28.574 29.460 0.011 0.000 1.103 221 W HN 0.571 nan 8.180 nan 0.000 0.652 222 G N 1.315 110.209 108.800 0.157 0.000 2.198 222 G HA2 -0.294 3.872 3.960 0.343 0.000 0.260 222 G HA3 -0.294 3.872 3.960 0.343 0.000 0.260 222 G C 0.452 175.401 174.900 0.081 0.000 1.025 222 G CA 0.885 46.036 45.100 0.086 0.000 0.769 222 G HN 0.286 nan 8.290 nan 0.000 0.507 223 T N -3.492 111.128 114.554 0.111 0.000 2.889 223 T HA 0.782 5.338 4.350 0.343 0.000 0.278 223 T C 0.226 174.947 174.700 0.035 0.000 0.995 223 T CA -0.627 61.523 62.100 0.084 0.000 0.966 223 T CB 2.088 71.049 68.868 0.155 0.000 1.237 223 T HN -0.040 nan 8.240 nan 0.000 0.591 224 K N 1.298 121.711 120.400 0.021 0.000 3.239 224 K HA 0.348 4.874 4.320 0.343 0.000 0.204 224 K C -0.432 176.166 176.600 -0.004 0.000 1.126 224 K CA -0.293 55.993 56.287 -0.001 0.000 0.948 224 K CB 0.043 32.540 32.500 -0.005 0.000 0.818 224 K HN 0.601 nan 8.250 nan 0.000 0.480 225 L N 1.911 123.137 121.223 0.004 0.000 2.490 225 L HA 0.121 4.667 4.340 0.343 0.000 0.274 225 L C 1.947 178.807 176.870 -0.018 0.000 1.201 225 L CA 0.046 54.886 54.840 0.000 0.000 0.869 225 L CB 0.243 42.312 42.059 0.016 0.000 1.123 225 L HN 0.299 nan 8.230 nan 0.000 0.484 226 I N -0.445 120.115 120.570 -0.016 0.000 2.876 226 I HA 0.071 4.447 4.170 0.343 0.000 0.264 226 I C 0.925 177.028 176.117 -0.023 0.000 1.204 226 I CA 0.278 61.566 61.300 -0.019 0.000 1.485 226 I CB 0.173 38.164 38.000 -0.015 0.000 1.103 226 I HN 0.659 nan 8.210 nan 0.000 0.446 227 S N -0.266 115.420 115.700 -0.024 0.000 2.615 227 S HA 0.344 5.020 4.470 0.343 0.000 0.269 227 S C 0.052 174.632 174.600 -0.032 0.000 1.161 227 S CA -0.633 57.550 58.200 -0.028 0.000 0.817 227 S CB 1.685 64.873 63.200 -0.020 0.000 1.131 227 S HN 0.091 nan 8.310 nan 0.000 0.467 228 E N 0.809 120.985 120.200 -0.041 0.000 2.204 228 E HA 0.053 4.609 4.350 0.343 0.000 0.195 228 E C 1.419 178.000 176.600 -0.033 0.000 0.990 228 E CA 1.301 57.671 56.400 -0.050 0.000 0.821 228 E CB -0.495 29.171 29.700 -0.056 0.000 0.750 228 E HN 0.600 nan 8.360 nan 0.000 0.477 229 L N -0.317 120.895 121.223 -0.018 0.000 2.465 229 L HA 0.014 4.560 4.340 0.343 0.000 0.224 229 L C 1.972 178.847 176.870 0.007 0.000 1.145 229 L CA 0.575 55.413 54.840 -0.004 0.000 0.834 229 L CB -0.228 41.831 42.059 0.000 0.000 0.944 229 L HN 0.121 nan 8.230 nan 0.000 0.451 230 A N -0.156 122.668 122.820 0.006 0.000 2.208 230 A HA 0.149 4.675 4.320 0.343 0.000 0.209 230 A C 1.142 178.755 177.584 0.049 0.000 1.161 230 A CA 0.007 52.054 52.037 0.016 0.000 0.782 230 A CB -0.312 18.692 19.000 0.006 0.000 0.816 230 A HN 0.278 nan 8.150 nan 0.000 0.477 231 I N 1.613 122.219 120.570 0.060 0.000 2.347 231 I HA 0.260 4.636 4.170 0.343 0.000 0.294 231 I C -0.623 175.585 176.117 0.151 0.000 1.090 231 I CA 0.405 61.786 61.300 0.135 0.000 1.314 231 I CB 0.060 38.064 38.000 0.007 0.000 1.423 231 I HN 0.187 nan 8.210 nan 0.000 0.503 232 L N 7.963 129.332 121.223 0.243 0.000 2.403 232 L HA 0.608 5.154 4.340 0.343 0.000 0.253 232 L C -2.398 174.562 176.870 0.149 0.000 1.045 232 L CA -1.840 53.118 54.840 0.197 0.000 0.845 232 L CB 2.399 44.495 42.059 0.060 0.000 1.447 232 L HN 0.285 nan 8.230 nan 0.000 0.411 233 P HA 0.234 nan 4.420 nan 0.000 0.275 233 P C -2.719 174.258 177.300 -0.538 0.000 1.266 233 P CA -1.575 61.079 63.100 -0.743 0.000 0.793 233 P CB -0.535 30.627 31.700 -0.895 0.000 1.074 234 P HA -0.034 nan 4.420 nan 0.000 0.261 234 P C 1.059 178.289 177.300 -0.116 0.000 1.183 234 P CA 0.567 63.381 63.100 -0.477 0.000 0.761 234 P CB -0.024 31.177 31.700 -0.832 0.000 0.785 235 S N 1.132 116.793 115.700 -0.065 0.000 2.496 235 S HA -0.015 4.662 4.470 0.343 0.000 0.224 235 S C 0.575 175.155 174.600 -0.033 0.000 0.996 235 S CA 0.353 58.541 58.200 -0.020 0.000 0.927 235 S CB -0.126 63.060 63.200 -0.023 0.000 0.774 235 S HN 0.429 nan 8.310 nan 0.000 0.524 236 D N 0.425 120.820 120.400 -0.009 0.000 2.358 236 D HA 0.404 5.250 4.640 0.343 0.000 0.253 236 D C 1.096 177.450 176.300 0.090 0.000 1.288 236 D CA -0.153 53.862 54.000 0.024 0.000 0.950 236 D CB 1.109 41.928 40.800 0.033 0.000 1.197 236 D HN 0.153 nan 8.370 nan 0.000 0.550 237 G N 2.979 111.841 108.800 0.103 0.000 2.469 237 G HA2 -0.327 3.839 3.960 0.343 0.000 0.219 237 G HA3 -0.327 3.839 3.960 0.343 0.000 0.219 237 G C 1.235 176.292 174.900 0.263 0.000 1.150 237 G CA 1.188 46.432 45.100 0.240 0.000 0.763 237 G HN 0.508 nan 8.290 nan 0.000 0.561 238 E N 0.562 120.855 120.200 0.154 0.000 2.031 238 E HA -0.151 4.405 4.350 0.343 0.000 0.193 238 E C 2.570 179.252 176.600 0.137 0.000 0.994 238 E CA 1.671 58.145 56.400 0.125 0.000 0.800 238 E CB -0.376 29.370 29.700 0.076 0.000 0.752 238 E HN 0.591 nan 8.360 nan 0.000 0.447 239 Q N -0.966 118.910 119.800 0.126 0.000 2.084 239 Q HA -0.158 4.388 4.340 0.343 0.000 0.202 239 Q C 2.107 178.198 176.000 0.151 0.000 0.978 239 Q CA 1.434 57.302 55.803 0.109 0.000 0.844 239 Q CB -0.314 28.472 28.738 0.079 0.000 0.898 239 Q HN 0.361 nan 8.270 nan 0.000 0.426 240 F N 1.155 121.154 119.950 0.082 0.000 2.134 240 F HA -0.186 4.546 4.527 0.343 0.000 0.299 240 F C 1.748 177.688 175.800 0.233 0.000 1.097 240 F CA 1.224 59.291 58.000 0.112 0.000 1.264 240 F CB -0.036 38.977 39.000 0.020 0.000 1.001 240 F HN -0.035 nan 8.300 nan 0.000 0.479 241 L N -0.637 120.754 121.223 0.280 0.000 2.291 241 L HA -0.186 4.361 4.340 0.343 0.000 0.214 241 L C 2.299 179.221 176.870 0.087 0.000 1.120 241 L CA 0.882 55.802 54.840 0.133 0.000 0.799 241 L CB -0.469 41.676 42.059 0.143 0.000 0.925 241 L HN 0.256 nan 8.230 nan 0.000 0.446 242 M N -0.398 119.279 119.600 0.128 0.000 2.193 242 M HA -0.087 4.599 4.480 0.343 0.000 0.265 242 M C 1.517 177.923 176.300 0.176 0.000 1.071 242 M CA 1.685 57.059 55.300 0.124 0.000 1.140 242 M CB -0.008 32.634 32.600 0.070 0.000 1.369 242 M HN 0.445 nan 8.290 nan 0.000 0.423 243 N N -2.519 116.225 118.700 0.072 0.000 1.921 243 N HA 0.037 4.983 4.740 0.343 0.000 0.237 243 N C 1.534 176.859 175.510 -0.309 0.000 1.352 243 N CA 0.625 53.593 53.050 -0.136 0.000 0.805 243 N CB -0.197 38.233 38.487 -0.095 0.000 1.159 243 N HN 0.234 nan 8.380 nan 0.000 0.473 244 G N 1.797 110.452 108.800 -0.241 0.000 2.442 244 G HA2 -0.303 3.863 3.960 0.343 0.000 0.219 244 G HA3 -0.303 3.863 3.960 0.343 0.000 0.219 244 G C 1.362 175.877 174.900 -0.642 0.000 1.141 244 G CA 1.458 46.364 45.100 -0.324 0.000 0.763 244 G HN 0.554 nan 8.290 nan 0.000 0.554 245 Y N 0.299 119.948 120.300 -1.086 0.000 2.403 245 Y HA 0.148 4.904 4.550 0.344 0.000 0.291 245 Y C 2.136 177.857 175.900 -0.299 0.000 1.143 245 Y CA 0.461 58.063 58.100 -0.829 0.000 1.257 245 Y CB -0.525 37.579 38.460 -0.593 0.000 0.984 245 Y HN 0.127 nan 8.280 nan 0.000 0.550 246 L N 0.826 121.472 121.223 -0.961 0.000 2.376 246 L HA -0.033 4.513 4.340 0.343 0.000 0.219 246 L C 1.522 178.228 176.870 -0.273 0.000 1.133 246 L CA 0.544 54.999 54.840 -0.642 0.000 0.816 246 L CB -0.587 41.061 42.059 -0.685 0.000 0.933 246 L HN 0.378 nan 8.230 nan 0.000 0.449 247 S N -1.130 114.445 115.700 -0.208 0.000 2.655 247 S HA 0.095 4.771 4.470 0.343 0.000 0.265 247 S C 0.857 175.441 174.600 -0.026 0.000 1.240 247 S CA -0.617 57.534 58.200 -0.082 0.000 0.986 247 S CB 1.167 64.341 63.200 -0.043 0.000 0.985 247 S HN 0.051 nan 8.310 nan 0.000 0.562 248 M N 0.600 120.218 119.600 0.030 0.000 2.175 248 M HA 0.005 4.691 4.480 0.343 0.000 0.264 248 M C 1.702 177.982 176.300 -0.033 0.000 1.063 248 M CA 1.511 56.875 55.300 0.106 0.000 1.119 248 M CB -1.282 31.465 32.600 0.244 0.000 1.377 248 M HN 0.872 nan 8.290 nan 0.000 0.415 249 Y N -0.122 119.896 120.300 -0.470 0.000 2.145 249 Y HA -0.027 4.729 4.550 0.344 0.000 0.286 249 Y C 2.040 177.773 175.900 -0.277 0.000 1.145 249 Y CA 2.050 59.525 58.100 -1.042 0.000 1.148 249 Y CB -1.117 36.710 38.460 -1.054 0.000 0.981 249 Y HN 0.230 nan 8.280 nan 0.000 0.507 250 G N 0.372 109.016 108.800 -0.259 0.000 2.440 250 G HA2 -0.280 3.886 3.960 0.343 0.000 0.218 250 G HA3 -0.280 3.886 3.960 0.343 0.000 0.218 250 G C 1.685 176.621 174.900 0.061 0.000 1.154 250 G CA 1.114 46.204 45.100 -0.016 0.000 0.767 250 G HN 0.429 nan 8.290 nan 0.000 0.552 251 K N 0.128 120.551 120.400 0.038 0.000 2.057 251 K HA -0.062 4.464 4.320 0.343 0.000 0.207 251 K C 2.176 178.872 176.600 0.160 0.000 1.049 251 K CA 1.305 57.659 56.287 0.111 0.000 0.931 251 K CB -0.106 32.467 32.500 0.121 0.000 0.714 251 K HN 0.118 nan 8.250 nan 0.000 0.440 252 D N -0.031 120.501 120.400 0.221 0.000 2.117 252 D HA -0.175 4.671 4.640 0.343 0.000 0.197 252 D C 1.742 178.239 176.300 0.328 0.000 0.987 252 D CA 0.998 55.285 54.000 0.479 0.000 0.829 252 D CB -0.290 41.014 40.800 0.840 0.000 0.961 252 D HN 0.159 nan 8.370 nan 0.000 0.460 253 Y N 1.444 121.686 120.300 -0.097 0.000 2.128 253 Y HA -0.167 4.589 4.550 0.343 0.000 0.284 253 Y C 2.143 177.926 175.900 -0.195 0.000 1.154 253 Y CA 1.381 59.242 58.100 -0.398 0.000 1.149 253 Y CB -0.533 37.335 38.460 -0.987 0.000 0.976 253 Y HN -0.077 nan 8.280 nan 0.000 0.505 254 L N 0.169 121.252 121.223 -0.235 0.000 2.093 254 L HA -0.182 4.364 4.340 0.343 0.000 0.208 254 L C 2.583 179.388 176.870 -0.107 0.000 1.085 254 L CA 1.780 56.535 54.840 -0.141 0.000 0.755 254 L CB -0.637 41.492 42.059 0.118 0.000 0.904 254 L HN 0.324 nan 8.230 nan 0.000 0.435 255 E N -0.102 120.066 120.200 -0.053 0.000 2.051 255 E HA -0.297 4.259 4.350 0.343 0.000 0.192 255 E C 2.114 178.592 176.600 -0.203 0.000 0.991 255 E CA 1.753 58.120 56.400 -0.055 0.000 0.799 255 E CB -0.263 29.524 29.700 0.146 0.000 0.748 255 E HN 0.480 nan 8.360 nan 0.000 0.449 256 W N 0.270 121.173 121.300 -0.661 0.000 2.355 256 W HA -0.261 4.606 4.660 0.344 0.000 0.309 256 W C 2.035 178.255 176.519 -0.498 0.000 1.206 256 W CA 1.890 58.659 57.345 -0.959 0.000 1.284 256 W CB -0.760 27.999 29.460 -1.168 0.000 1.145 256 W HN 0.194 nan 8.180 nan 0.000 0.502 257 Y N 1.399 121.321 120.300 -0.630 0.000 2.070 257 Y HA -0.345 4.411 4.550 0.343 0.000 0.280 257 Y C 2.825 178.520 175.900 -0.342 0.000 1.148 257 Y CA 2.923 60.618 58.100 -0.675 0.000 1.125 257 Y CB -1.215 36.840 38.460 -0.675 0.000 0.975 257 Y HN 0.218 nan 8.280 nan 0.000 0.492 258 Q N -0.746 118.947 119.800 -0.178 0.000 2.172 258 Q HA -0.072 4.474 4.340 0.343 0.000 0.200 258 Q C 2.378 178.275 176.000 -0.171 0.000 0.964 258 Q CA 1.221 56.937 55.803 -0.145 0.000 0.855 258 Q CB -0.544 28.165 28.738 -0.048 0.000 0.918 258 Q HN 0.592 nan 8.270 nan 0.000 0.444 259 G N 1.230 109.897 108.800 -0.221 0.000 2.450 259 G HA2 -0.253 3.914 3.960 0.343 0.000 0.220 259 G HA3 -0.253 3.914 3.960 0.343 0.000 0.220 259 G C 1.356 176.133 174.900 -0.205 0.000 1.130 259 G CA 0.920 45.921 45.100 -0.164 0.000 0.760 259 G HN 0.387 nan 8.290 nan 0.000 0.557 260 I N 0.270 120.611 120.570 -0.382 0.000 2.226 260 I HA -0.141 4.235 4.170 0.343 0.000 0.245 260 I C 2.647 178.643 176.117 -0.203 0.000 1.100 260 I CA 0.729 61.826 61.300 -0.338 0.000 1.374 260 I CB -0.180 37.537 38.000 -0.471 0.000 1.057 260 I HN 0.147 nan 8.210 nan 0.000 0.413 261 L N 0.166 121.250 121.223 -0.231 0.000 2.093 261 L HA -0.169 4.377 4.340 0.343 0.000 0.208 261 L C 2.453 179.312 176.870 -0.019 0.000 1.085 261 L CA 1.318 56.071 54.840 -0.146 0.000 0.755 261 L CB -0.609 41.333 42.059 -0.195 0.000 0.904 261 L HN 0.264 nan 8.230 nan 0.000 0.435 262 E N 0.099 120.294 120.200 -0.009 0.000 2.072 262 E HA -0.180 4.376 4.350 0.343 0.000 0.191 262 E C 1.891 178.494 176.600 0.006 0.000 0.985 262 E CA 0.992 57.411 56.400 0.033 0.000 0.801 262 E CB -0.100 29.662 29.700 0.104 0.000 0.750 262 E HN 0.445 nan 8.360 nan 0.000 0.452 263 N N 0.399 119.103 118.700 0.006 0.000 2.188 263 N HA -0.162 4.784 4.740 0.343 0.000 0.184 263 N C 1.755 177.278 175.510 0.022 0.000 1.018 263 N CA 1.056 54.115 53.050 0.015 0.000 0.858 263 N CB -0.397 38.100 38.487 0.016 0.000 0.989 263 N HN 0.237 nan 8.380 nan 0.000 0.426 264 H N 0.698 119.714 119.070 -0.091 0.000 2.387 264 H HA -0.001 4.760 4.556 0.343 0.000 0.299 264 H C 1.611 176.882 175.328 -0.094 0.000 1.090 264 H CA 1.922 57.912 56.048 -0.096 0.000 1.332 264 H CB -0.333 29.363 29.762 -0.110 0.000 1.386 264 H HN 0.065 nan 8.280 nan 0.000 0.516 265 T N 0.495 114.958 114.554 -0.152 0.000 2.708 265 T HA -0.126 4.430 4.350 0.343 0.000 0.266 265 T C 1.870 176.435 174.700 -0.226 0.000 1.037 265 T CA 1.748 63.670 62.100 -0.297 0.000 1.146 265 T CB -0.059 68.572 68.868 -0.395 0.000 0.865 265 T HN 0.406 nan 8.240 nan 0.000 0.435 266 K N 0.395 120.717 120.400 -0.130 0.000 2.148 266 K HA 0.028 4.554 4.320 0.343 0.000 0.204 266 K C 2.140 178.706 176.600 -0.056 0.000 1.050 266 K CA 0.672 56.916 56.287 -0.071 0.000 0.942 266 K CB -0.245 32.236 32.500 -0.030 0.000 0.724 266 K HN 0.140 nan 8.250 nan 0.000 0.446 267 L N 1.881 123.058 121.223 -0.077 0.000 2.023 267 L HA -0.077 4.469 4.340 0.343 0.000 0.205 267 L C 2.012 178.840 176.870 -0.071 0.000 1.073 267 L CA 1.370 56.171 54.840 -0.065 0.000 0.745 267 L CB -0.411 41.611 42.059 -0.061 0.000 0.900 267 L HN 0.205 nan 8.230 nan 0.000 0.435 268 I N -2.991 117.491 120.570 -0.146 0.000 2.394 268 I HA -0.009 4.367 4.170 0.343 0.000 0.251 268 I C 2.254 178.402 176.117 0.051 0.000 1.136 268 I CA 1.307 62.599 61.300 -0.013 0.000 1.425 268 I CB -1.536 36.430 38.000 -0.057 0.000 1.079 268 I HN 0.232 nan 8.210 nan 0.000 0.425 269 G N 1.168 109.954 108.800 -0.024 0.000 2.421 269 G HA2 -0.281 3.885 3.960 0.343 0.000 0.216 269 G HA3 -0.281 3.885 3.960 0.343 0.000 0.216 269 G C 1.587 176.561 174.900 0.123 0.000 1.171 269 G CA 0.960 46.076 45.100 0.025 0.000 0.775 269 G HN 0.615 nan 8.290 nan 0.000 0.543 270 E N 0.100 120.354 120.200 0.090 0.000 2.051 270 E HA -0.099 4.457 4.350 0.343 0.000 0.192 270 E C 2.538 179.187 176.600 0.081 0.000 0.991 270 E CA 0.734 57.191 56.400 0.094 0.000 0.799 270 E CB -0.226 29.498 29.700 0.041 0.000 0.748 270 E HN 0.451 nan 8.360 nan 0.000 0.449 271 L N 0.485 121.749 121.223 0.069 0.000 2.046 271 L HA -0.185 4.361 4.340 0.343 0.000 0.208 271 L C 2.748 179.659 176.870 0.069 0.000 1.077 271 L CA 1.181 56.067 54.840 0.077 0.000 0.747 271 L CB -0.544 41.568 42.059 0.088 0.000 0.896 271 L HN 0.231 nan 8.230 nan 0.000 0.432 272 A N -0.811 122.047 122.820 0.062 0.000 1.858 272 A HA -0.241 4.285 4.320 0.343 0.000 0.216 272 A C 2.179 179.602 177.584 -0.269 0.000 1.190 272 A CA 1.536 53.416 52.037 -0.261 0.000 0.617 272 A CB -0.872 18.009 19.000 -0.199 0.000 0.827 272 A HN 0.411 nan 8.150 nan 0.000 0.443 273 H N 0.154 119.211 119.070 -0.021 0.000 2.352 273 H HA -0.099 4.664 4.556 0.344 0.000 0.299 273 H C 1.974 177.286 175.328 -0.027 0.000 1.097 273 H CA 1.678 57.736 56.048 0.016 0.000 1.311 273 H CB -0.233 29.541 29.762 0.020 0.000 1.377 273 H HN 0.444 nan 8.280 nan 0.000 0.504 274 N N 0.615 119.349 118.700 0.057 0.000 2.120 274 N HA -0.098 4.848 4.740 0.343 0.000 0.188 274 N C 2.034 177.500 175.510 -0.073 0.000 1.024 274 N CA 1.215 54.265 53.050 0.001 0.000 0.852 274 N CB -0.262 38.222 38.487 -0.006 0.000 1.003 274 N HN 0.334 nan 8.380 nan 0.000 0.424 275 A N -0.297 122.387 122.820 -0.227 0.000 1.930 275 A HA 0.047 4.573 4.320 0.343 0.000 0.215 275 A C 1.437 178.869 177.584 -0.254 0.000 1.176 275 A CA 0.862 52.680 52.037 -0.366 0.000 0.632 275 A CB -0.292 18.302 19.000 -0.677 0.000 0.819 275 A HN 0.184 nan 8.150 nan 0.000 0.445 276 F N -0.365 119.646 119.950 0.101 0.000 2.653 276 F HA 0.148 4.882 4.527 0.345 0.000 0.288 276 F C 1.596 177.482 175.800 0.142 0.000 1.121 276 F CA -0.337 57.777 58.000 0.190 0.000 1.384 276 F CB -0.585 38.542 39.000 0.212 0.000 1.115 276 F HN 0.068 nan 8.300 nan 0.000 0.599 277 D N 0.483 121.042 120.400 0.264 0.000 2.133 277 D HA -0.164 4.682 4.640 0.343 0.000 0.192 277 D C 2.124 178.491 176.300 0.111 0.000 1.001 277 D CA 2.214 56.335 54.000 0.203 0.000 0.844 277 D CB -0.579 40.331 40.800 0.183 0.000 0.944 277 D HN 0.177 nan 8.370 nan 0.000 0.447 278 T N -0.248 114.336 114.554 0.049 0.000 2.812 278 T HA -0.058 4.498 4.350 0.343 0.000 0.264 278 T C 2.024 176.677 174.700 -0.079 0.000 1.042 278 T CA 1.508 63.602 62.100 -0.011 0.000 1.140 278 T CB -0.392 68.459 68.868 -0.029 0.000 0.870 278 T HN 0.136 nan 8.240 nan 0.000 0.445 279 T N 1.248 115.700 114.554 -0.169 0.000 2.777 279 T HA 0.067 4.623 4.350 0.343 0.000 0.266 279 T C 1.382 175.749 174.700 -0.554 0.000 1.040 279 T CA 1.109 62.935 62.100 -0.457 0.000 1.141 279 T CB -0.289 68.107 68.868 -0.786 0.000 0.868 279 T HN 0.405 nan 8.240 nan 0.000 0.444 280 F N -0.112 119.877 119.950 0.064 0.000 2.592 280 F HA 0.315 5.049 4.527 0.345 0.000 0.280 280 F C 1.239 177.060 175.800 0.034 0.000 1.083 280 F CA -0.507 57.513 58.000 0.033 0.000 1.365 280 F CB 0.059 39.064 39.000 0.007 0.000 1.100 280 F HN -0.070 nan 8.300 nan 0.000 0.633 281 Q N 1.943 121.878 119.800 0.225 0.000 2.460 281 Q HA -0.163 4.383 4.340 0.343 0.000 0.311 281 Q C -1.327 174.754 176.000 0.134 0.000 1.396 281 Q CA 0.164 56.057 55.803 0.149 0.000 0.838 281 Q CB -1.007 27.787 28.738 0.093 0.000 1.140 281 Q HN 0.325 nan 8.270 nan 0.000 0.415 282 V N -2.434 117.562 119.914 0.137 0.000 3.074 282 V HA 0.886 5.212 4.120 0.343 0.000 0.314 282 V C -2.158 173.957 176.094 0.036 0.000 1.117 282 V CA -1.774 60.564 62.300 0.063 0.000 1.014 282 V CB 1.514 33.341 31.823 0.007 0.000 1.057 282 V HN 0.222 nan 8.190 nan 0.000 0.438 283 P HA 0.450 nan 4.420 nan 0.000 0.272 283 P C -0.885 176.353 177.300 -0.103 0.000 1.223 283 P CA 0.036 63.126 63.100 -0.016 0.000 0.784 283 P CB 0.925 32.604 31.700 -0.034 0.000 0.923 284 I N 0.365 120.881 120.570 -0.089 0.000 2.608 284 I HA 0.650 5.026 4.170 0.343 0.000 0.295 284 I C 0.593 176.639 176.117 -0.119 0.000 1.049 284 I CA -0.571 60.622 61.300 -0.178 0.000 1.063 284 I CB 2.410 40.245 38.000 -0.276 0.000 1.248 284 I HN 0.442 nan 8.210 nan 0.000 0.424 285 G N 3.049 111.761 108.800 -0.147 0.000 2.694 285 G HA2 0.872 5.038 3.960 0.343 0.000 0.290 285 G HA3 0.872 5.038 3.960 0.343 0.000 0.290 285 G C -1.878 173.163 174.900 0.234 0.000 1.386 285 G CA -0.600 44.514 45.100 0.024 0.000 0.872 285 G HN 0.817 nan 8.290 nan 0.000 0.475 286 A N -0.186 122.872 122.820 0.397 0.000 2.532 286 A HA 0.895 5.422 4.320 0.343 0.000 0.290 286 A C -0.707 177.152 177.584 0.458 0.000 1.143 286 A CA -0.780 51.502 52.037 0.407 0.000 0.728 286 A CB 1.736 20.907 19.000 0.286 0.000 1.317 286 A HN 0.593 nan 8.150 nan 0.000 0.414 287 K N 0.216 120.796 120.400 0.299 0.000 2.208 287 K HA 0.738 5.264 4.320 0.343 0.000 0.247 287 K C -1.391 175.366 176.600 0.262 0.000 0.953 287 K CA -0.358 56.052 56.287 0.206 0.000 0.837 287 K CB 2.171 34.683 32.500 0.020 0.000 1.131 287 K HN 0.549 nan 8.250 nan 0.000 0.431 288 I N 1.761 122.467 120.570 0.226 0.000 2.465 288 I HA 0.297 4.673 4.170 0.343 0.000 0.291 288 I C -0.226 176.043 176.117 0.253 0.000 1.014 288 I CA -0.888 60.577 61.300 0.274 0.000 1.093 288 I CB 1.975 40.071 38.000 0.161 0.000 1.267 288 I HN 0.689 nan 8.210 nan 0.000 0.431 289 A N 4.045 127.070 122.820 0.342 0.000 2.351 289 A HA 0.602 5.128 4.320 0.343 0.000 0.257 289 A C 0.577 178.254 177.584 0.155 0.000 1.087 289 A CA -0.285 51.898 52.037 0.244 0.000 0.798 289 A CB 0.429 19.664 19.000 0.390 0.000 1.033 289 A HN 0.894 nan 8.150 nan 0.000 0.488 290 G N 0.765 109.503 108.800 -0.103 0.000 2.807 290 G HA2 0.459 4.625 3.960 0.343 0.000 0.316 290 G HA3 0.459 4.625 3.960 0.343 0.000 0.316 290 G C -0.343 174.640 174.900 0.138 0.000 0.900 290 G CA -0.211 44.798 45.100 -0.151 0.000 1.499 290 G HN 0.647 nan 8.290 nan 0.000 0.484 291 V N 3.901 123.888 119.914 0.123 0.000 2.153 291 V HA 0.067 4.393 4.120 0.343 0.000 0.250 291 V C 1.217 177.163 176.094 -0.247 0.000 1.334 291 V CA -0.310 61.747 62.300 -0.405 0.000 1.249 291 V CB -0.998 30.607 31.823 -0.363 0.000 1.371 291 V HN 0.939 nan 8.190 nan 0.000 0.498 292 H N 0.853 119.988 119.070 0.108 0.000 2.548 292 H HA 0.068 4.830 4.556 0.345 0.000 0.268 292 H C 0.626 176.161 175.328 0.345 0.000 0.975 292 H CA -0.500 55.699 56.048 0.251 0.000 1.195 292 H CB -0.191 29.715 29.762 0.241 0.000 1.397 292 H HN 0.653 nan 8.280 nan 0.000 0.572 293 W N 0.579 121.844 121.300 -0.059 0.000 2.237 293 W HA 0.404 5.270 4.660 0.342 0.000 0.335 293 W C -0.028 176.547 176.519 0.093 0.000 1.230 293 W CA -1.097 56.277 57.345 0.049 0.000 1.253 293 W CB 0.940 30.305 29.460 -0.159 0.000 1.129 293 W HN -0.022 nan 8.180 nan 0.000 0.590 294 Q N 0.353 120.315 119.800 0.271 0.000 2.481 294 Q HA -0.359 4.187 4.340 0.343 0.000 0.258 294 Q C 0.582 176.601 176.000 0.031 0.000 0.961 294 Q CA 1.699 57.578 55.803 0.127 0.000 1.121 294 Q CB -2.879 25.867 28.738 0.013 0.000 1.503 294 Q HN 0.936 nan 8.270 nan 0.000 0.544 295 Y N 2.292 122.602 120.300 0.016 0.000 2.114 295 Y HA -0.179 4.578 4.550 0.345 0.000 0.284 295 Y C 1.689 177.396 175.900 -0.322 0.000 1.143 295 Y CA 2.372 60.440 58.100 -0.053 0.000 1.135 295 Y CB 0.141 38.682 38.460 0.135 0.000 0.980 295 Y HN 0.461 nan 8.280 nan 0.000 0.499 296 N N -0.056 118.712 118.700 0.113 0.000 2.389 296 N HA -0.017 4.929 4.740 0.343 0.000 0.260 296 N C -0.944 174.387 175.510 -0.299 0.000 1.191 296 N CA -0.101 52.924 53.050 -0.042 0.000 0.885 296 N CB -0.817 37.801 38.487 0.218 0.000 1.162 296 N HN 0.237 nan 8.380 nan 0.000 0.512 297 N N 2.795 121.164 118.700 -0.552 0.000 2.452 297 N HA 0.063 5.009 4.740 0.343 0.000 0.266 297 N C -1.334 173.853 175.510 -0.537 0.000 1.209 297 N CA -1.113 51.308 53.050 -1.049 0.000 0.929 297 N CB 1.445 39.532 38.487 -0.667 0.000 1.063 297 N HN 0.111 nan 8.380 nan 0.000 0.472 298 P HA -0.078 nan 4.420 nan 0.000 0.218 298 P C 0.933 178.160 177.300 -0.121 0.000 1.149 298 P CA 1.268 64.257 63.100 -0.184 0.000 0.817 298 P CB 0.290 31.935 31.700 -0.092 0.000 0.785 299 T N 1.079 115.558 114.554 -0.124 0.000 2.896 299 T HA 0.025 4.581 4.350 0.343 0.000 0.263 299 T C 1.345 176.015 174.700 -0.050 0.000 1.050 299 T CA 0.964 63.033 62.100 -0.050 0.000 1.140 299 T CB -0.396 68.466 68.868 -0.011 0.000 0.877 299 T HN 0.269 nan 8.240 nan 0.000 0.457 300 I N -0.874 119.629 120.570 -0.111 0.000 2.796 300 I HA 0.431 4.808 4.170 0.343 0.000 0.279 300 I C -3.274 172.720 176.117 -0.205 0.000 1.289 300 I CA -2.866 58.367 61.300 -0.112 0.000 1.021 300 I CB 1.489 39.453 38.000 -0.060 0.000 1.414 300 I HN -0.277 nan 8.210 nan 0.000 0.562 301 P HA -0.065 nan 4.420 nan 0.000 0.260 301 P C -0.045 177.057 177.300 -0.331 0.000 1.172 301 P CA 0.808 63.693 63.100 -0.358 0.000 0.760 301 P CB 0.002 31.539 31.700 -0.272 0.000 0.773 302 H N 1.429 120.346 119.070 -0.255 0.000 2.655 302 H HA -0.163 4.598 4.556 0.343 0.000 0.313 302 H C 1.551 176.761 175.328 -0.198 0.000 1.141 302 H CA 0.940 56.849 56.048 -0.230 0.000 1.138 302 H CB -1.884 27.723 29.762 -0.257 0.000 1.446 302 H HN 0.712 nan 8.280 nan 0.000 0.415 303 G N -0.540 108.183 108.800 -0.129 0.000 2.586 303 G HA2 0.054 4.220 3.960 0.343 0.000 0.215 303 G HA3 0.054 4.220 3.960 0.343 0.000 0.215 303 G C 1.429 176.246 174.900 -0.139 0.000 1.128 303 G CA 0.877 45.910 45.100 -0.112 0.000 0.774 303 G HN 0.614 nan 8.290 nan 0.000 0.543 304 A N 0.115 122.804 122.820 -0.218 0.000 2.026 304 A HA 0.350 4.876 4.320 0.343 0.000 0.201 304 A C 1.931 179.334 177.584 -0.301 0.000 1.318 304 A CA 0.915 52.740 52.037 -0.354 0.000 0.857 304 A CB 0.184 18.628 19.000 -0.926 0.000 0.939 304 A HN 0.298 nan 8.150 nan 0.000 0.476 305 E N 0.873 120.953 120.200 -0.199 0.000 2.031 305 E HA -0.177 4.379 4.350 0.343 0.000 0.193 305 E C 1.835 178.406 176.600 -0.048 0.000 0.994 305 E CA 1.473 57.854 56.400 -0.032 0.000 0.800 305 E CB -0.175 29.611 29.700 0.143 0.000 0.752 305 E HN 0.500 nan 8.360 nan 0.000 0.447 306 K N 0.145 120.523 120.400 -0.037 0.000 2.020 306 K HA -0.152 4.374 4.320 0.343 0.000 0.212 306 K C -0.677 175.918 176.600 -0.009 0.000 1.050 306 K CA 1.624 57.935 56.287 0.039 0.000 0.929 306 K CB -0.989 31.581 32.500 0.117 0.000 0.714 306 K HN 0.085 nan 8.250 nan 0.000 0.443 307 P HA -0.126 nan 4.420 nan 0.000 0.220 307 P C 0.692 177.972 177.300 -0.034 0.000 1.148 307 P CA 1.317 64.045 63.100 -0.619 0.000 0.803 307 P CB 0.063 31.349 31.700 -0.691 0.000 0.782 308 A N -1.067 121.704 122.820 -0.082 0.000 2.167 308 A HA 0.347 4.873 4.320 0.343 0.000 0.214 308 A C 1.754 179.180 177.584 -0.265 0.000 1.151 308 A CA 1.196 53.141 52.037 -0.153 0.000 0.735 308 A CB -1.170 17.661 19.000 -0.281 0.000 0.802 308 A HN 0.267 nan 8.150 nan 0.000 0.467 309 G N -2.852 105.907 108.800 -0.069 0.000 2.184 309 G HA2 -0.193 3.973 3.960 0.343 0.000 0.206 309 G HA3 -0.193 3.973 3.960 0.343 0.000 0.206 309 G C -0.271 174.617 174.900 -0.020 0.000 0.995 309 G CA 0.031 45.081 45.100 -0.084 0.000 0.651 309 G HN 0.350 nan 8.290 nan 0.000 0.511 310 Y N 1.608 121.897 120.300 -0.018 0.000 2.594 310 Y HA 0.517 5.273 4.550 0.343 0.000 0.342 310 Y C 1.007 176.719 175.900 -0.312 0.000 1.010 310 Y CA -1.412 56.552 58.100 -0.227 0.000 1.270 310 Y CB 0.521 38.840 38.460 -0.236 0.000 1.125 310 Y HN 0.245 nan 8.280 nan 0.000 0.513 311 N N 1.067 119.694 118.700 -0.122 0.000 2.516 311 N HA -0.065 4.881 4.740 0.343 0.000 0.197 311 N C -0.802 174.581 175.510 -0.211 0.000 1.064 311 N CA 0.397 53.370 53.050 -0.128 0.000 0.866 311 N CB 0.725 39.217 38.487 0.009 0.000 1.255 311 N HN 0.488 nan 8.380 nan 0.000 0.447 312 D N 0.017 120.299 120.400 -0.198 0.000 2.346 312 D HA 0.106 4.952 4.640 0.343 0.000 0.255 312 D C 0.094 176.347 176.300 -0.078 0.000 1.276 312 D CA -0.537 53.398 54.000 -0.108 0.000 0.941 312 D CB 0.215 41.015 40.800 -0.001 0.000 1.199 312 D HN 0.011 nan 8.370 nan 0.000 0.537 313 Y N 1.378 121.676 120.300 -0.004 0.000 2.256 313 Y HA -0.190 4.567 4.550 0.345 0.000 0.288 313 Y C 2.608 178.492 175.900 -0.025 0.000 1.155 313 Y CA 1.264 59.330 58.100 -0.057 0.000 1.203 313 Y CB -0.380 37.998 38.460 -0.137 0.000 0.980 313 Y HN 0.342 nan 8.280 nan 0.000 0.530 314 S N -1.187 114.605 115.700 0.153 0.000 2.356 314 S HA -0.250 4.426 4.470 0.343 0.000 0.223 314 S C 2.185 176.857 174.600 0.120 0.000 1.032 314 S CA 1.383 59.647 58.200 0.106 0.000 1.005 314 S CB -0.512 62.745 63.200 0.095 0.000 0.867 314 S HN 0.592 nan 8.310 nan 0.000 0.449 315 H N 0.351 119.456 119.070 0.058 0.000 2.387 315 H HA -0.042 4.719 4.556 0.343 0.000 0.299 315 H C 2.192 177.573 175.328 0.087 0.000 1.090 315 H CA 1.683 57.770 56.048 0.066 0.000 1.332 315 H CB -0.387 29.410 29.762 0.058 0.000 1.386 315 H HN 0.409 nan 8.280 nan 0.000 0.516 316 L N 0.801 122.169 121.223 0.243 0.000 2.027 316 L HA -0.117 4.429 4.340 0.343 0.000 0.206 316 L C 2.438 179.472 176.870 0.272 0.000 1.074 316 L CA 1.251 56.239 54.840 0.246 0.000 0.745 316 L CB -0.787 41.395 42.059 0.204 0.000 0.898 316 L HN 0.201 nan 8.230 nan 0.000 0.433 317 L N -0.628 120.685 121.223 0.150 0.000 2.131 317 L HA -0.192 4.354 4.340 0.343 0.000 0.210 317 L C 2.105 179.067 176.870 0.154 0.000 1.092 317 L CA 0.969 55.865 54.840 0.093 0.000 0.759 317 L CB -0.769 41.266 42.059 -0.040 0.000 0.903 317 L HN 0.294 nan 8.230 nan 0.000 0.435 318 D N 0.260 120.709 120.400 0.083 0.000 2.178 318 D HA -0.168 4.678 4.640 0.343 0.000 0.201 318 D C 2.216 178.554 176.300 0.062 0.000 0.980 318 D CA 1.409 55.426 54.000 0.028 0.000 0.842 318 D CB 0.031 40.778 40.800 -0.089 0.000 0.948 318 D HN 0.333 nan 8.370 nan 0.000 0.472 319 A N 0.146 123.032 122.820 0.110 0.000 1.902 319 A HA -0.148 4.378 4.320 0.343 0.000 0.217 319 A C 2.007 179.639 177.584 0.080 0.000 1.181 319 A CA 0.885 52.970 52.037 0.081 0.000 0.623 319 A CB -0.869 18.184 19.000 0.088 0.000 0.818 319 A HN 0.118 nan 8.150 nan 0.000 0.443 320 F N 0.129 120.093 119.950 0.025 0.000 2.134 320 F HA -0.116 4.618 4.527 0.344 0.000 0.299 320 F C 2.273 178.090 175.800 0.028 0.000 1.097 320 F CA 1.892 59.912 58.000 0.034 0.000 1.264 320 F CB -0.314 38.707 39.000 0.035 0.000 1.001 320 F HN 0.164 nan 8.300 nan 0.000 0.479 321 K N 0.466 120.990 120.400 0.206 0.000 2.032 321 K HA -0.146 4.380 4.320 0.343 0.000 0.209 321 K C 2.122 178.761 176.600 0.065 0.000 1.048 321 K CA 2.038 58.391 56.287 0.109 0.000 0.927 321 K CB -0.662 31.879 32.500 0.068 0.000 0.712 321 K HN 0.067 nan 8.250 nan 0.000 0.441 322 S N 0.065 115.792 115.700 0.046 0.000 2.382 322 S HA -0.101 4.576 4.470 0.343 0.000 0.228 322 S C 1.898 176.505 174.600 0.012 0.000 1.027 322 S CA 1.152 59.362 58.200 0.017 0.000 0.991 322 S CB -0.382 62.822 63.200 0.006 0.000 0.823 322 S HN 0.524 nan 8.310 nan 0.000 0.469 323 A N 0.581 123.410 122.820 0.015 0.000 2.235 323 A HA 0.176 4.702 4.320 0.343 0.000 0.208 323 A C 0.697 178.337 177.584 0.092 0.000 1.172 323 A CA 0.235 52.285 52.037 0.021 0.000 0.786 323 A CB -0.371 18.598 19.000 -0.051 0.000 0.804 323 A HN 0.451 nan 8.150 nan 0.000 0.479 324 K N -1.307 119.143 120.400 0.083 0.000 3.162 324 K HA -0.145 4.382 4.320 0.343 0.000 0.268 324 K C -1.035 175.713 176.600 0.247 0.000 1.062 324 K CA 0.587 56.945 56.287 0.119 0.000 0.769 324 K CB -1.943 30.539 32.500 -0.029 0.000 1.274 324 K HN 0.508 nan 8.250 nan 0.000 0.478 325 L N 0.880 122.216 121.223 0.188 0.000 2.341 325 L HA 0.361 4.907 4.340 0.343 0.000 0.278 325 L C 0.275 177.298 176.870 0.254 0.000 1.005 325 L CA -1.165 53.788 54.840 0.187 0.000 0.818 325 L CB 1.498 43.618 42.059 0.102 0.000 1.259 325 L HN 0.012 nan 8.230 nan 0.000 0.418 326 D N 1.749 122.251 120.400 0.170 0.000 2.362 326 D HA 0.301 5.147 4.640 0.343 0.000 0.242 326 D C -0.276 176.151 176.300 0.211 0.000 1.132 326 D CA -0.037 54.045 54.000 0.136 0.000 0.907 326 D CB 1.946 42.772 40.800 0.043 0.000 1.195 326 D HN -0.000 nan 8.370 nan 0.000 0.429 327 V N 1.287 121.263 119.914 0.103 0.000 2.547 327 V HA 0.449 4.775 4.120 0.343 0.000 0.299 327 V C 0.354 176.507 176.094 0.098 0.000 1.040 327 V CA -0.494 61.808 62.300 0.004 0.000 0.913 327 V CB 1.975 33.612 31.823 -0.309 0.000 0.992 327 V HN 0.490 nan 8.190 nan 0.000 0.449 328 T N 4.890 119.547 114.554 0.172 0.000 2.812 328 T HA 0.607 5.163 4.350 0.343 0.000 0.282 328 T C -0.895 173.966 174.700 0.269 0.000 0.990 328 T CA -0.116 62.135 62.100 0.251 0.000 0.960 328 T CB 1.184 70.222 68.868 0.284 0.000 0.948 328 T HN 0.425 nan 8.240 nan 0.000 0.438 329 F N 1.495 121.521 119.950 0.128 0.000 2.611 329 F HA 0.835 5.568 4.527 0.344 0.000 0.374 329 F C 0.530 176.410 175.800 0.133 0.000 1.110 329 F CA -0.538 57.518 58.000 0.094 0.000 1.090 329 F CB 2.053 41.101 39.000 0.080 0.000 1.388 329 F HN 0.546 nan 8.300 nan 0.000 0.501 330 T N -1.313 112.912 114.554 -0.549 0.000 2.681 330 T HA 0.408 4.964 4.350 0.343 0.000 0.296 330 T C -0.701 173.806 174.700 -0.321 0.000 1.157 330 T CA 0.242 62.163 62.100 -0.298 0.000 1.025 330 T CB 0.581 69.309 68.868 -0.233 0.000 1.441 330 T HN 0.905 nan 8.240 nan 0.000 0.504 331 C N 0.605 119.831 119.300 -0.124 0.000 4.552 331 C HA -0.102 4.564 4.460 0.343 0.000 0.268 331 C C 1.655 176.612 174.990 -0.055 0.000 1.288 331 C CA 0.293 59.263 59.018 -0.080 0.000 1.776 331 C CB -3.021 24.666 27.740 -0.088 0.000 1.415 331 C HN 0.843 nan 8.230 nan 0.000 0.729 332 L N 1.764 122.971 121.223 -0.025 0.000 2.265 332 L HA -0.102 4.444 4.340 0.343 0.000 0.215 332 L C 2.562 179.367 176.870 -0.108 0.000 1.117 332 L CA 2.459 57.245 54.840 -0.089 0.000 0.782 332 L CB -0.419 41.537 42.059 -0.171 0.000 0.914 332 L HN 0.692 nan 8.230 nan 0.000 0.441 333 E N -0.661 119.506 120.200 -0.054 0.000 2.478 333 E HA -0.049 4.507 4.350 0.343 0.000 0.194 333 E C 0.660 177.216 176.600 -0.074 0.000 1.045 333 E CA 0.182 56.547 56.400 -0.059 0.000 0.868 333 E CB 0.040 29.739 29.700 -0.002 0.000 0.885 333 E HN 0.381 nan 8.360 nan 0.000 0.505 334 M N 1.191 120.736 119.600 -0.092 0.000 2.471 334 M HA 0.288 4.974 4.480 0.343 0.000 0.309 334 M C 0.261 176.501 176.300 -0.101 0.000 1.186 334 M CA -0.563 54.668 55.300 -0.116 0.000 1.008 334 M CB 1.784 34.268 32.600 -0.193 0.000 1.551 334 M HN -0.096 nan 8.290 nan 0.000 0.477 335 T N -2.998 111.501 114.554 -0.092 0.000 2.932 335 T HA 0.425 4.981 4.350 0.343 0.000 0.289 335 T C -0.617 174.044 174.700 -0.064 0.000 1.039 335 T CA -1.145 60.918 62.100 -0.063 0.000 1.024 335 T CB 1.246 70.091 68.868 -0.038 0.000 1.090 335 T HN 0.444 nan 8.240 nan 0.000 0.496 336 D N 1.498 121.871 120.400 -0.044 0.000 2.414 336 D HA 0.277 5.123 4.640 0.343 0.000 0.242 336 D C 0.683 176.979 176.300 -0.005 0.000 1.129 336 D CA -0.328 53.652 54.000 -0.033 0.000 0.885 336 D CB 1.224 42.009 40.800 -0.025 0.000 1.198 336 D HN 0.457 nan 8.370 nan 0.000 0.437 337 K N 0.468 120.878 120.400 0.017 0.000 2.431 337 K HA 0.175 4.701 4.320 0.343 0.000 0.213 337 K C 1.286 177.918 176.600 0.052 0.000 1.258 337 K CA 0.501 56.806 56.287 0.030 0.000 0.845 337 K CB -0.444 32.077 32.500 0.036 0.000 1.498 337 K HN 0.583 nan 8.250 nan 0.000 0.451 338 G N 2.955 111.810 108.800 0.091 0.000 2.203 338 G HA2 -0.269 3.897 3.960 0.343 0.000 0.263 338 G HA3 -0.269 3.897 3.960 0.343 0.000 0.263 338 G C 0.097 175.065 174.900 0.113 0.000 1.012 338 G CA 0.932 46.126 45.100 0.158 0.000 0.749 338 G HN 0.465 nan 8.290 nan 0.000 0.512 339 S N -1.199 114.481 115.700 -0.034 0.000 2.621 339 S HA 0.678 5.354 4.470 0.343 0.000 0.302 339 S C -0.110 174.198 174.600 -0.488 0.000 1.093 339 S CA -0.965 57.143 58.200 -0.153 0.000 1.017 339 S CB 2.120 65.288 63.200 -0.053 0.000 1.077 339 S HN 1.118 nan 8.310 nan 0.000 0.517 340 Y N 3.308 123.185 120.300 -0.704 0.000 2.597 340 Y HA 0.310 5.067 4.550 0.344 0.000 0.336 340 Y C -1.481 174.208 175.900 -0.352 0.000 1.216 340 Y CA -1.101 56.543 58.100 -0.760 0.000 1.463 340 Y CB 0.722 38.973 38.460 -0.348 0.000 1.303 340 Y HN 0.571 nan 8.280 nan 0.000 0.576 341 P HA 0.087 nan 4.420 nan 0.000 0.264 341 P C 0.062 177.051 177.300 -0.519 0.000 1.259 341 P CA 0.583 63.005 63.100 -1.130 0.000 0.841 341 P CB 0.624 31.623 31.700 -1.169 0.000 1.232 342 E N -0.630 119.357 120.200 -0.356 0.000 2.158 342 E HA -0.072 4.484 4.350 0.343 0.000 0.191 342 E C -0.148 176.513 176.600 0.102 0.000 0.982 342 E CA 0.291 56.605 56.400 -0.143 0.000 0.823 342 E CB -0.964 28.690 29.700 -0.077 0.000 0.766 342 E HN 0.095 nan 8.360 nan 0.000 0.468 343 Y N 0.561 120.897 120.300 0.059 0.000 3.037 343 Y HA -0.257 4.499 4.550 0.344 0.000 0.204 343 Y C 0.060 176.076 175.900 0.193 0.000 1.275 343 Y CA 0.513 58.681 58.100 0.114 0.000 1.066 343 Y CB -2.179 36.332 38.460 0.086 0.000 1.305 343 Y HN -0.090 nan 8.280 nan 0.000 0.499 344 S N 1.443 117.320 115.700 0.296 0.000 2.452 344 S HA 0.635 5.311 4.470 0.343 0.000 0.284 344 S C 0.325 175.035 174.600 0.183 0.000 1.171 344 S CA -0.694 57.725 58.200 0.366 0.000 1.064 344 S CB 0.243 63.699 63.200 0.427 0.000 0.967 344 S HN 0.308 nan 8.310 nan 0.000 0.484 345 M N 7.593 127.249 119.600 0.093 0.000 3.124 345 M HA 0.261 4.947 4.480 0.343 0.000 0.298 345 M C -2.101 174.067 176.300 -0.220 0.000 1.403 345 M CA -2.010 53.183 55.300 -0.179 0.000 0.651 345 M CB 0.861 33.143 32.600 -0.530 0.000 1.412 345 M HN 0.428 nan 8.290 nan 0.000 0.477 346 P HA -0.173 nan 4.420 nan 0.000 0.216 346 P C 1.380 178.640 177.300 -0.067 0.000 1.153 346 P CA 1.458 64.517 63.100 -0.068 0.000 0.848 346 P CB 0.470 32.010 31.700 -0.268 0.000 0.787 347 K N -0.397 119.944 120.400 -0.098 0.000 2.025 347 K HA -0.082 4.444 4.320 0.343 0.000 0.207 347 K C 2.121 178.661 176.600 -0.100 0.000 1.049 347 K CA 1.840 58.077 56.287 -0.084 0.000 0.933 347 K CB -0.561 31.900 32.500 -0.064 0.000 0.714 347 K HN -0.024 nan 8.250 nan 0.000 0.438 348 T N 1.994 116.470 114.554 -0.130 0.000 2.720 348 T HA -0.162 4.395 4.350 0.343 0.000 0.268 348 T C 1.663 176.293 174.700 -0.116 0.000 1.037 348 T CA 1.266 63.293 62.100 -0.121 0.000 1.144 348 T CB -0.190 68.581 68.868 -0.161 0.000 0.864 348 T HN 0.149 nan 8.240 nan 0.000 0.444 349 L N 1.264 122.392 121.223 -0.160 0.000 1.994 349 L HA -0.051 4.495 4.340 0.343 0.000 0.208 349 L C 2.472 179.309 176.870 -0.055 0.000 1.071 349 L CA 1.565 56.384 54.840 -0.035 0.000 0.745 349 L CB -0.832 41.289 42.059 0.103 0.000 0.892 349 L HN 0.076 nan 8.230 nan 0.000 0.431 350 V N -0.257 119.697 119.914 0.067 0.000 2.287 350 V HA -0.366 3.960 4.120 0.343 0.000 0.248 350 V C 2.579 178.574 176.094 -0.164 0.000 1.053 350 V CA 2.187 64.539 62.300 0.087 0.000 1.027 350 V CB -0.793 31.109 31.823 0.132 0.000 0.646 350 V HN 0.582 nan 8.190 nan 0.000 0.447 351 Q N 0.011 119.652 119.800 -0.265 0.000 2.096 351 Q HA -0.244 4.303 4.340 0.343 0.000 0.204 351 Q C 2.104 178.005 176.000 -0.165 0.000 0.982 351 Q CA 2.055 57.616 55.803 -0.403 0.000 0.850 351 Q CB -0.396 28.173 28.738 -0.282 0.000 0.901 351 Q HN 0.758 nan 8.270 nan 0.000 0.422 352 N N 0.308 118.929 118.700 -0.133 0.000 2.084 352 N HA -0.147 4.800 4.740 0.343 0.000 0.190 352 N C 1.769 177.148 175.510 -0.218 0.000 1.030 352 N CA 0.868 53.853 53.050 -0.107 0.000 0.849 352 N CB -0.013 38.434 38.487 -0.066 0.000 1.012 352 N HN 0.129 nan 8.380 nan 0.000 0.423 353 I N 1.536 121.852 120.570 -0.423 0.000 2.226 353 I HA -0.201 4.175 4.170 0.343 0.000 0.245 353 I C 2.531 178.420 176.117 -0.379 0.000 1.100 353 I CA 0.937 61.887 61.300 -0.584 0.000 1.374 353 I CB -1.532 35.779 38.000 -1.149 0.000 1.057 353 I HN 0.118 nan 8.210 nan 0.000 0.413 354 A N 0.375 123.022 122.820 -0.287 0.000 1.902 354 A HA -0.184 4.342 4.320 0.343 0.000 0.217 354 A C 2.429 179.964 177.584 -0.082 0.000 1.181 354 A CA 2.324 54.231 52.037 -0.216 0.000 0.623 354 A CB -1.040 17.907 19.000 -0.089 0.000 0.818 354 A HN 0.418 nan 8.150 nan 0.000 0.443 355 T N 0.637 115.189 114.554 -0.002 0.000 2.708 355 T HA -0.115 4.441 4.350 0.343 0.000 0.266 355 T C 1.835 176.525 174.700 -0.018 0.000 1.037 355 T CA 1.562 63.687 62.100 0.041 0.000 1.146 355 T CB -0.431 68.481 68.868 0.074 0.000 0.865 355 T HN 0.374 nan 8.240 nan 0.000 0.435 356 L N 0.770 121.957 121.223 -0.059 0.000 2.017 356 L HA -0.111 4.435 4.340 0.343 0.000 0.208 356 L C 3.105 179.930 176.870 -0.075 0.000 1.073 356 L CA 1.333 56.138 54.840 -0.057 0.000 0.745 356 L CB -0.780 41.235 42.059 -0.073 0.000 0.894 356 L HN 0.247 nan 8.230 nan 0.000 0.432 357 A N 0.467 123.209 122.820 -0.130 0.000 1.883 357 A HA -0.231 4.295 4.320 0.343 0.000 0.217 357 A C 2.062 179.592 177.584 -0.090 0.000 1.186 357 A CA 2.123 54.079 52.037 -0.135 0.000 0.624 357 A CB -0.640 18.231 19.000 -0.214 0.000 0.822 357 A HN 0.472 nan 8.150 nan 0.000 0.444 358 N N 0.009 118.660 118.700 -0.082 0.000 2.188 358 N HA -0.126 4.820 4.740 0.343 0.000 0.184 358 N C 1.579 177.075 175.510 -0.022 0.000 1.018 358 N CA 1.495 54.516 53.050 -0.047 0.000 0.858 358 N CB -0.477 37.992 38.487 -0.031 0.000 0.989 358 N HN 0.682 nan 8.380 nan 0.000 0.426 359 E N 0.723 120.914 120.200 -0.016 0.000 2.153 359 E HA -0.092 4.465 4.350 0.343 0.000 0.194 359 E C 1.232 177.830 176.600 -0.003 0.000 0.988 359 E CA 0.932 57.331 56.400 -0.002 0.000 0.811 359 E CB 0.039 29.742 29.700 0.005 0.000 0.746 359 E HN 0.396 nan 8.360 nan 0.000 0.466 360 K N -0.725 119.668 120.400 -0.012 0.000 2.393 360 K HA 0.110 4.636 4.320 0.343 0.000 0.193 360 K C 0.786 177.383 176.600 -0.004 0.000 1.026 360 K CA 0.451 56.734 56.287 -0.006 0.000 1.064 360 K CB 0.865 33.360 32.500 -0.008 0.000 0.833 360 K HN 0.173 nan 8.250 nan 0.000 0.521 361 G N 2.245 111.039 108.800 -0.010 0.000 2.212 361 G HA2 -0.246 3.920 3.960 0.343 0.000 0.255 361 G HA3 -0.246 3.920 3.960 0.343 0.000 0.255 361 G C -0.133 174.765 174.900 -0.004 0.000 1.062 361 G CA -0.269 44.828 45.100 -0.006 0.000 0.815 361 G HN 0.232 nan 8.290 nan 0.000 0.497 362 I N 0.619 121.178 120.570 -0.018 0.000 2.321 362 I HA 0.276 4.652 4.170 0.343 0.000 0.291 362 I C 1.020 177.121 176.117 -0.028 0.000 0.998 362 I CA -1.125 60.167 61.300 -0.013 0.000 1.227 362 I CB 1.713 39.697 38.000 -0.028 0.000 1.368 362 I HN -0.106 nan 8.210 nan 0.000 0.466 363 V N 7.349 127.263 119.914 0.001 0.000 2.458 363 V HA -0.065 4.261 4.120 0.343 0.000 0.287 363 V C 0.073 176.161 176.094 -0.010 0.000 1.009 363 V CA 0.186 62.489 62.300 0.005 0.000 1.091 363 V CB 0.599 32.440 31.823 0.029 0.000 0.960 363 V HN 0.365 nan 8.190 nan 0.000 0.476 364 L N 7.485 128.678 121.223 -0.050 0.000 2.296 364 L HA 0.595 5.141 4.340 0.343 0.000 0.286 364 L C -0.090 176.818 176.870 0.064 0.000 1.023 364 L CA 0.264 55.041 54.840 -0.105 0.000 0.812 364 L CB 1.240 43.070 42.059 -0.382 0.000 1.223 364 L HN 0.600 nan 8.230 nan 0.000 0.421 365 N N 3.022 121.858 118.700 0.227 0.000 2.362 365 N HA 0.780 5.726 4.740 0.343 0.000 0.299 365 N C -0.636 175.246 175.510 0.621 0.000 1.170 365 N CA -0.428 52.891 53.050 0.448 0.000 0.825 365 N CB 2.187 40.878 38.487 0.340 0.000 1.299 365 N HN 0.763 nan 8.380 nan 0.000 0.502 366 G N -0.415 108.750 108.800 0.608 0.000 2.658 366 G HA2 0.669 4.835 3.960 0.343 0.000 0.292 366 G HA3 0.669 4.835 3.960 0.343 0.000 0.292 366 G C -1.219 173.802 174.900 0.201 0.000 1.320 366 G CA -0.425 44.939 45.100 0.439 0.000 0.933 366 G HN 0.490 nan 8.290 nan 0.000 0.476 367 E N -0.387 119.897 120.200 0.140 0.000 2.449 367 E HA 0.252 4.808 4.350 0.343 0.000 0.278 367 E C -1.011 175.707 176.600 0.196 0.000 0.992 367 E CA -1.074 55.293 56.400 -0.055 0.000 0.807 367 E CB 2.114 31.761 29.700 -0.088 0.000 1.350 367 E HN 0.620 nan 8.360 nan 0.000 0.462 368 N N 0.244 119.062 118.700 0.197 0.000 2.473 368 N HA 0.287 5.233 4.740 0.343 0.000 0.291 368 N C 0.073 175.629 175.510 0.077 0.000 1.083 368 N CA -0.208 52.975 53.050 0.221 0.000 0.951 368 N CB 1.882 40.563 38.487 0.324 0.000 1.164 368 N HN 0.520 nan 8.380 nan 0.000 0.480 369 A N 2.422 125.265 122.820 0.037 0.000 1.929 369 A HA 0.150 4.676 4.320 0.343 0.000 0.216 369 A C 0.922 178.512 177.584 0.010 0.000 1.176 369 A CA 0.657 52.702 52.037 0.013 0.000 0.628 369 A CB -0.116 18.892 19.000 0.014 0.000 0.816 369 A HN 0.671 nan 8.150 nan 0.000 0.444 370 L N -1.094 120.133 121.223 0.008 0.000 2.333 370 L HA 0.376 4.922 4.340 0.343 0.000 0.263 370 L C -0.103 176.779 176.870 0.021 0.000 1.014 370 L CA -0.885 53.953 54.840 -0.003 0.000 0.820 370 L CB 2.020 44.055 42.059 -0.039 0.000 1.352 370 L HN -0.058 nan 8.230 nan 0.000 0.421 371 S N 1.459 117.170 115.700 0.019 0.000 2.558 371 S HA 0.211 4.887 4.470 0.343 0.000 0.293 371 S C -0.105 174.505 174.600 0.016 0.000 1.292 371 S CA -0.032 58.188 58.200 0.033 0.000 1.063 371 S CB -0.116 63.100 63.200 0.027 0.000 0.831 371 S HN 0.243 nan 8.310 nan 0.000 0.499 372 I N 2.575 123.162 120.570 0.028 0.000 2.331 372 I HA 0.316 4.692 4.170 0.343 0.000 0.292 372 I C 1.283 177.338 176.117 -0.103 0.000 0.998 372 I CA -0.195 61.069 61.300 -0.060 0.000 1.267 372 I CB 1.389 39.330 38.000 -0.099 0.000 1.386 372 I HN 0.819 nan 8.210 nan 0.000 0.476 373 G N 4.365 113.094 108.800 -0.120 0.000 3.062 373 G HA2 0.052 4.218 3.960 0.343 0.000 0.228 373 G HA3 0.052 4.218 3.960 0.343 0.000 0.228 373 G C 0.120 174.944 174.900 -0.127 0.000 1.094 373 G CA 0.035 45.081 45.100 -0.089 0.000 0.782 373 G HN 0.543 nan 8.290 nan 0.000 0.541 374 N N -0.758 117.816 118.700 -0.210 0.000 2.357 374 N HA 0.213 5.159 4.740 0.343 0.000 0.284 374 N C 0.692 176.021 175.510 -0.302 0.000 1.236 374 N CA -0.600 52.338 53.050 -0.186 0.000 0.774 374 N CB 2.088 40.512 38.487 -0.105 0.000 1.534 374 N HN -0.099 nan 8.380 nan 0.000 0.478 375 E N 0.486 120.597 120.200 -0.149 0.000 2.153 375 E HA -0.253 4.303 4.350 0.343 0.000 0.194 375 E C 0.692 177.273 176.600 -0.032 0.000 0.988 375 E CA 1.131 57.507 56.400 -0.040 0.000 0.811 375 E CB 0.194 29.934 29.700 0.067 0.000 0.746 375 E HN 0.630 nan 8.360 nan 0.000 0.466 376 E N 0.973 121.141 120.200 -0.053 0.000 2.118 376 E HA -0.229 4.327 4.350 0.343 0.000 0.195 376 E C 1.670 178.239 176.600 -0.051 0.000 0.992 376 E CA 1.639 58.018 56.400 -0.035 0.000 0.804 376 E CB -0.058 29.621 29.700 -0.035 0.000 0.741 376 E HN 0.199 nan 8.360 nan 0.000 0.458 377 E N -0.996 119.139 120.200 -0.108 0.000 2.150 377 E HA -0.124 4.432 4.350 0.343 0.000 0.193 377 E C 1.651 178.233 176.600 -0.030 0.000 0.985 377 E CA 0.880 57.220 56.400 -0.100 0.000 0.814 377 E CB -0.362 29.249 29.700 -0.148 0.000 0.752 377 E HN 0.398 nan 8.360 nan 0.000 0.466 378 Y N 0.916 121.184 120.300 -0.053 0.000 2.242 378 Y HA -0.084 4.542 4.550 0.126 0.000 0.291 378 Y C 1.842 177.638 175.900 -0.174 0.000 1.137 378 Y CA 0.847 58.881 58.100 -0.111 0.000 1.181 378 Y CB -0.298 38.125 38.460 -0.061 0.000 0.989 378 Y HN 0.011 nan 8.280 nan 0.000 0.527 379 K N -0.200 120.228 120.400 0.047 0.000 2.148 379 K HA -0.125 4.401 4.320 0.343 0.000 0.204 379 K C 2.176 178.735 176.600 -0.068 0.000 1.050 379 K CA 1.067 57.343 56.287 -0.018 0.000 0.942 379 K CB -0.134 32.369 32.500 0.005 0.000 0.724 379 K HN 0.270 nan 8.250 nan 0.000 0.446 380 R N 0.499 120.957 120.500 -0.070 0.000 2.075 380 R HA -0.064 4.482 4.340 0.343 0.000 0.232 380 R C 2.329 178.520 176.300 -0.183 0.000 1.126 380 R CA 0.961 57.005 56.100 -0.094 0.000 0.963 380 R CB -0.389 29.866 30.300 -0.075 0.000 0.858 380 R HN -0.025 nan 8.270 nan 0.000 0.435 381 V N 1.233 120.999 119.914 -0.247 0.000 2.295 381 V HA -0.277 4.049 4.120 0.343 0.000 0.246 381 V C 2.483 178.217 176.094 -0.600 0.000 1.049 381 V CA 2.030 64.049 62.300 -0.468 0.000 1.024 381 V CB -0.786 30.636 31.823 -0.669 0.000 0.648 381 V HN 0.419 nan 8.190 nan 0.000 0.447 382 A N -0.389 122.127 122.820 -0.506 0.000 1.873 382 A HA -0.338 4.188 4.320 0.343 0.000 0.218 382 A C 2.285 179.621 177.584 -0.414 0.000 1.193 382 A CA 2.325 54.034 52.037 -0.546 0.000 0.629 382 A CB -0.681 18.219 19.000 -0.166 0.000 0.826 382 A HN 0.648 nan 8.150 nan 0.000 0.447 383 E N -1.136 118.927 120.200 -0.229 0.000 2.070 383 E HA -0.254 4.302 4.350 0.343 0.000 0.197 383 E C 2.051 178.541 176.600 -0.183 0.000 1.004 383 E CA 1.857 58.156 56.400 -0.169 0.000 0.805 383 E CB -0.178 29.482 29.700 -0.067 0.000 0.744 383 E HN 0.494 nan 8.360 nan 0.000 0.451 384 M N 0.282 119.764 119.600 -0.197 0.000 2.077 384 M HA -0.057 4.629 4.480 0.343 0.000 0.261 384 M C 2.488 178.709 176.300 -0.131 0.000 1.070 384 M CA 1.536 56.773 55.300 -0.106 0.000 1.125 384 M CB -1.414 31.030 32.600 -0.260 0.000 1.339 384 M HN 0.231 nan 8.290 nan 0.000 0.409 385 A N 0.075 122.560 122.820 -0.559 0.000 1.883 385 A HA -0.149 4.377 4.320 0.343 0.000 0.217 385 A C 1.772 179.177 177.584 -0.298 0.000 1.186 385 A CA 1.619 53.288 52.037 -0.613 0.000 0.624 385 A CB -0.946 17.396 19.000 -1.096 0.000 0.822 385 A HN 0.417 nan 8.150 nan 0.000 0.444 386 F N -0.172 119.659 119.950 -0.199 0.000 2.789 386 F HA 0.150 4.878 4.527 0.334 0.000 0.300 386 F C 1.737 177.418 175.800 -0.198 0.000 1.132 386 F CA 0.100 57.967 58.000 -0.222 0.000 1.404 386 F CB -0.222 38.591 39.000 -0.313 0.000 1.114 386 F HN 0.241 nan 8.300 nan 0.000 0.584 387 N N -1.760 116.893 118.700 -0.078 0.000 2.197 387 N HA 0.018 4.964 4.740 0.343 0.000 0.201 387 N C 0.074 175.362 175.510 -0.370 0.000 1.148 387 N CA 0.375 53.229 53.050 -0.326 0.000 0.883 387 N CB 0.418 38.366 38.487 -0.898 0.000 1.012 387 N HN 0.265 nan 8.380 nan 0.000 0.507 388 Y N 0.524 120.861 120.300 0.062 0.000 2.706 388 Y HA 0.209 4.963 4.550 0.342 0.000 0.255 388 Y C 0.362 176.304 175.900 0.069 0.000 1.163 388 Y CA -0.583 57.587 58.100 0.115 0.000 1.174 388 Y CB 0.040 38.631 38.460 0.219 0.000 1.200 388 Y HN -0.091 nan 8.280 nan 0.000 0.544 389 N N 0.125 118.918 118.700 0.155 0.000 2.735 389 N HA -0.257 4.689 4.740 0.343 0.000 0.248 389 N C -0.954 174.629 175.510 0.122 0.000 1.083 389 N CA 0.215 53.329 53.050 0.107 0.000 0.703 389 N CB -1.633 36.870 38.487 0.026 0.000 1.005 389 N HN 0.198 nan 8.380 nan 0.000 0.550 390 F N -0.089 119.928 119.950 0.110 0.000 2.538 390 F HA 0.314 5.052 4.527 0.351 0.000 0.371 390 F C 1.797 177.737 175.800 0.233 0.000 1.087 390 F CA 0.499 58.592 58.000 0.156 0.000 1.250 390 F CB 0.636 39.728 39.000 0.153 0.000 1.110 390 F HN 0.232 nan 8.300 nan 0.000 0.570 391 A N 2.816 125.840 122.820 0.340 0.000 2.169 391 A HA 0.491 5.017 4.320 0.343 0.000 0.212 391 A C 0.979 178.752 177.584 0.315 0.000 1.153 391 A CA 0.936 53.142 52.037 0.282 0.000 0.756 391 A CB -0.597 18.500 19.000 0.161 0.000 0.813 391 A HN 0.890 nan 8.150 nan 0.000 0.471 392 G N -2.007 107.059 108.800 0.442 0.000 2.579 392 G HA2 0.451 4.617 3.960 0.343 0.000 0.292 392 G HA3 0.451 4.617 3.960 0.343 0.000 0.292 392 G C -1.688 173.513 174.900 0.502 0.000 1.484 392 G CA -0.497 44.795 45.100 0.321 0.000 0.813 392 G HN 0.421 nan 8.290 nan 0.000 0.515 393 F N 1.118 121.202 119.950 0.223 0.000 2.547 393 F HA 0.750 5.476 4.527 0.331 0.000 0.316 393 F C -0.395 175.609 175.800 0.341 0.000 1.121 393 F CA -0.595 57.564 58.000 0.265 0.000 0.911 393 F CB 2.564 41.691 39.000 0.211 0.000 1.179 393 F HN 0.429 nan 8.300 nan 0.000 0.443 394 T N 7.381 121.533 114.554 -0.670 0.000 2.770 394 T HA 0.424 4.980 4.350 0.343 0.000 0.283 394 T C -1.006 173.233 174.700 -0.768 0.000 0.988 394 T CA -0.402 61.467 62.100 -0.386 0.000 0.957 394 T CB 1.057 69.864 68.868 -0.102 0.000 0.930 394 T HN 0.571 nan 8.240 nan 0.000 0.443 395 L N 4.710 125.746 121.223 -0.311 0.000 2.290 395 L HA 0.558 5.104 4.340 0.343 0.000 0.284 395 L C -0.643 176.193 176.870 -0.056 0.000 1.078 395 L CA -0.459 54.338 54.840 -0.073 0.000 0.815 395 L CB 0.522 42.676 42.059 0.159 0.000 1.162 395 L HN 0.639 nan 8.230 nan 0.000 0.435 396 L N 6.791 128.015 121.223 0.003 0.000 2.265 396 L HA 0.622 5.168 4.340 0.343 0.000 0.289 396 L C -0.521 176.381 176.870 0.053 0.000 1.033 396 L CA -0.273 54.572 54.840 0.008 0.000 0.814 396 L CB 0.371 42.434 42.059 0.006 0.000 1.203 396 L HN 0.854 nan 8.230 nan 0.000 0.423 397 R N 2.850 123.373 120.500 0.038 0.000 2.734 397 R HA 0.128 4.674 4.340 0.343 0.000 0.271 397 R C 0.216 176.531 176.300 0.025 0.000 1.021 397 R CA -0.569 55.544 56.100 0.022 0.000 0.893 397 R CB 1.014 31.339 30.300 0.041 0.000 1.244 397 R HN 0.578 nan 8.270 nan 0.000 0.464 398 Y N 1.823 122.039 120.300 -0.141 0.000 2.044 398 Y HA -0.494 4.272 4.550 0.359 0.000 0.212 398 Y C 1.785 177.542 175.900 -0.238 0.000 1.239 398 Y CA 3.205 61.191 58.100 -0.190 0.000 0.969 398 Y CB -0.247 38.145 38.460 -0.114 0.000 0.768 398 Y HN 0.745 nan 8.280 nan 0.000 0.544 399 Q N 0.049 119.862 119.800 0.023 0.000 2.152 399 Q HA -0.211 4.335 4.340 0.343 0.000 0.206 399 Q C 1.744 177.643 176.000 -0.169 0.000 0.985 399 Q CA 1.869 57.535 55.803 -0.230 0.000 0.863 399 Q CB -0.441 28.317 28.738 0.033 0.000 0.904 399 Q HN 0.602 nan 8.270 nan 0.000 0.422 400 D N -0.536 119.838 120.400 -0.044 0.000 2.158 400 D HA -0.135 4.711 4.640 0.343 0.000 0.197 400 D C 1.763 178.083 176.300 0.033 0.000 0.995 400 D CA 1.814 55.827 54.000 0.021 0.000 0.846 400 D CB -0.002 40.831 40.800 0.055 0.000 0.941 400 D HN 0.402 nan 8.370 nan 0.000 0.456 401 V N -2.932 116.960 119.914 -0.037 0.000 3.455 401 V HA 0.169 4.495 4.120 0.343 0.000 0.250 401 V C 2.000 178.087 176.094 -0.012 0.000 1.230 401 V CA 0.046 62.359 62.300 0.023 0.000 1.105 401 V CB -0.033 31.801 31.823 0.018 0.000 0.850 401 V HN -0.107 nan 8.190 nan 0.000 0.461 402 M N 0.903 120.359 119.600 -0.240 0.000 2.229 402 M HA 0.071 4.757 4.480 0.343 0.000 0.264 402 M C 1.249 177.543 176.300 -0.011 0.000 1.063 402 M CA 1.868 56.998 55.300 -0.282 0.000 1.114 402 M CB -0.484 31.593 32.600 -0.871 0.000 1.387 402 M HN 0.508 nan 8.290 nan 0.000 0.420 403 Y N -0.984 119.339 120.300 0.038 0.000 2.756 403 Y HA 0.452 5.206 4.550 0.340 0.000 0.300 403 Y C 0.183 176.122 175.900 0.064 0.000 1.113 403 Y CA -1.177 56.951 58.100 0.047 0.000 1.291 403 Y CB -0.603 37.884 38.460 0.045 0.000 1.175 403 Y HN 0.153 nan 8.280 nan 0.000 0.534 404 N N 0.743 119.572 118.700 0.215 0.000 2.751 404 N HA 0.088 5.034 4.740 0.343 0.000 0.238 404 N C -0.001 175.629 175.510 0.199 0.000 1.351 404 N CA 0.080 53.236 53.050 0.176 0.000 0.751 404 N CB 0.115 38.693 38.487 0.151 0.000 1.342 404 N HN 0.321 nan 8.380 nan 0.000 0.540 405 N N 0.020 118.840 118.700 0.201 0.000 2.094 405 N HA -0.219 4.727 4.740 0.343 0.000 0.191 405 N C 1.542 177.183 175.510 0.218 0.000 1.023 405 N CA 1.446 54.644 53.050 0.247 0.000 0.857 405 N CB 0.159 38.756 38.487 0.183 0.000 1.013 405 N HN 0.377 nan 8.380 nan 0.000 0.426 406 S N 0.889 116.688 115.700 0.165 0.000 2.359 406 S HA -0.109 4.567 4.470 0.343 0.000 0.224 406 S C 1.882 176.588 174.600 0.176 0.000 1.035 406 S CA 0.838 59.126 58.200 0.146 0.000 1.018 406 S CB -0.251 63.016 63.200 0.111 0.000 0.876 406 S HN 0.196 nan 8.310 nan 0.000 0.448 407 L N 1.115 122.455 121.223 0.195 0.000 2.056 407 L HA 0.120 4.666 4.340 0.343 0.000 0.207 407 L C 2.397 179.468 176.870 0.335 0.000 1.078 407 L CA 2.112 57.115 54.840 0.272 0.000 0.749 407 L CB -0.874 41.323 42.059 0.230 0.000 0.901 407 L HN 0.460 nan 8.230 nan 0.000 0.433 408 M N -0.655 119.097 119.600 0.253 0.000 2.149 408 M HA -0.066 4.620 4.480 0.343 0.000 0.261 408 M C 2.024 178.415 176.300 0.151 0.000 1.064 408 M CA 2.027 57.446 55.300 0.198 0.000 1.102 408 M CB -1.193 31.529 32.600 0.203 0.000 1.369 408 M HN 0.191 nan 8.290 nan 0.000 0.408 409 G N 0.090 108.987 108.800 0.162 0.000 2.408 409 G HA2 -0.174 3.992 3.960 0.343 0.000 0.217 409 G HA3 -0.174 3.992 3.960 0.343 0.000 0.217 409 G C 1.584 176.537 174.900 0.087 0.000 1.150 409 G CA 0.680 45.844 45.100 0.108 0.000 0.776 409 G HN 0.393 nan 8.290 nan 0.000 0.542 410 K N 0.096 120.590 120.400 0.158 0.000 2.057 410 K HA -0.013 4.513 4.320 0.343 0.000 0.206 410 K C 2.088 178.686 176.600 -0.003 0.000 1.050 410 K CA 0.596 56.979 56.287 0.159 0.000 0.935 410 K CB -0.667 32.041 32.500 0.347 0.000 0.715 410 K HN 0.403 nan 8.250 nan 0.000 0.439 411 F N 2.734 122.536 119.950 -0.247 0.000 2.134 411 F HA -0.183 4.507 4.527 0.272 0.000 0.299 411 F C 2.465 178.031 175.800 -0.390 0.000 1.097 411 F CA 1.642 59.268 58.000 -0.623 0.000 1.264 411 F CB -0.094 38.556 39.000 -0.585 0.000 1.001 411 F HN -0.062 nan 8.300 nan 0.000 0.479 412 K N 0.119 120.481 120.400 -0.063 0.000 2.032 412 K HA -0.280 4.247 4.320 0.343 0.000 0.209 412 K C 1.951 178.420 176.600 -0.218 0.000 1.048 412 K CA 2.144 58.341 56.287 -0.150 0.000 0.927 412 K CB -0.571 31.856 32.500 -0.121 0.000 0.712 412 K HN 0.392 nan 8.250 nan 0.000 0.441 413 D N 0.159 120.460 120.400 -0.165 0.000 2.097 413 D HA -0.142 4.704 4.640 0.343 0.000 0.197 413 D C 1.961 178.143 176.300 -0.197 0.000 0.984 413 D CA 1.332 55.246 54.000 -0.145 0.000 0.826 413 D CB 0.053 40.808 40.800 -0.075 0.000 0.973 413 D HN 0.282 nan 8.370 nan 0.000 0.460 414 L N -0.826 120.245 121.223 -0.254 0.000 2.202 414 L HA 0.119 4.665 4.340 0.343 0.000 0.205 414 L C 2.050 178.732 176.870 -0.313 0.000 1.083 414 L CA 0.465 55.158 54.840 -0.246 0.000 0.790 414 L CB 0.058 42.001 42.059 -0.194 0.000 0.942 414 L HN 0.116 nan 8.230 nan 0.000 0.452 415 L N -1.603 119.218 121.223 -0.670 0.000 2.717 415 L HA 0.265 4.811 4.340 0.343 0.000 0.239 415 L C 1.619 178.168 176.870 -0.536 0.000 1.086 415 L CA 0.079 54.490 54.840 -0.716 0.000 0.897 415 L CB 0.061 41.300 42.059 -1.366 0.000 1.214 415 L HN 0.119 nan 8.230 nan 0.000 0.508 416 G N 1.780 110.186 108.800 -0.657 0.000 3.471 416 G HA2 0.331 4.497 3.960 0.343 0.000 0.254 416 G HA3 0.331 4.497 3.960 0.343 0.000 0.254 416 G C 0.200 175.005 174.900 -0.157 0.000 1.199 416 G CA 0.018 44.939 45.100 -0.298 0.000 1.683 416 G HN 0.044 nan 8.290 nan 0.000 0.625 417 V N -2.556 117.325 119.914 -0.055 0.000 2.716 417 V HA 0.766 5.092 4.120 0.343 0.000 0.304 417 V C 0.001 176.097 176.094 0.004 0.000 1.053 417 V CA -0.770 61.487 62.300 -0.071 0.000 0.984 417 V CB 1.739 33.451 31.823 -0.185 0.000 1.021 417 V HN -0.006 nan 8.190 nan 0.000 0.467 418 T N 5.162 119.681 114.554 -0.059 0.000 2.758 418 T HA 0.512 5.068 4.350 0.343 0.000 0.285 418 T C -2.617 172.040 174.700 -0.071 0.000 0.981 418 T CA -0.874 61.200 62.100 -0.044 0.000 0.965 418 T CB 1.334 70.166 68.868 -0.059 0.000 0.927 418 T HN 0.707 nan 8.240 nan 0.000 0.448 419 P HA 0.360 nan 4.420 nan 0.000 0.271 419 P C -1.077 176.173 177.300 -0.083 0.000 1.216 419 P CA -0.441 62.615 63.100 -0.074 0.000 0.776 419 P CB 0.730 32.420 31.700 -0.015 0.000 0.881 420 V N 4.611 124.460 119.914 -0.107 0.000 2.711 420 V HA 0.467 4.793 4.120 0.343 0.000 0.304 420 V C -0.847 175.194 176.094 -0.089 0.000 1.097 420 V CA -0.949 61.292 62.300 -0.099 0.000 0.906 420 V CB 1.898 33.643 31.823 -0.130 0.000 1.015 420 V HN 0.385 nan 8.190 nan 0.000 0.427 421 M N 6.292 125.858 119.600 -0.056 0.000 2.228 421 M HA 0.508 5.194 4.480 0.343 0.000 0.351 421 M C -0.456 175.837 176.300 -0.011 0.000 1.233 421 M CA 0.817 56.098 55.300 -0.032 0.000 1.129 421 M CB 0.640 33.229 32.600 -0.018 0.000 1.604 421 M HN 0.702 nan 8.290 nan 0.000 0.457 422 Q N 2.738 122.552 119.800 0.025 0.000 2.389 422 Q HA 0.436 4.982 4.340 0.343 0.000 0.277 422 Q C -1.175 174.897 176.000 0.121 0.000 1.082 422 Q CA -0.538 55.334 55.803 0.115 0.000 0.810 422 Q CB 2.054 30.920 28.738 0.213 0.000 1.374 422 Q HN 0.663 nan 8.270 nan 0.000 0.422 423 T N 2.491 117.133 114.554 0.146 0.000 2.744 423 T HA 0.460 5.016 4.350 0.343 0.000 0.291 423 T C 0.220 174.981 174.700 0.101 0.000 0.957 423 T CA -0.408 61.751 62.100 0.097 0.000 1.002 423 T CB 0.305 69.217 68.868 0.074 0.000 0.919 423 T HN 0.242 nan 8.240 nan 0.000 0.468 424 I N 4.384 124.991 120.570 0.062 0.000 2.321 424 I HA 0.399 4.775 4.170 0.343 0.000 0.291 424 I C -0.136 176.034 176.117 0.088 0.000 0.998 424 I CA -0.843 60.483 61.300 0.042 0.000 1.227 424 I CB 1.172 39.144 38.000 -0.047 0.000 1.368 424 I HN 0.303 nan 8.210 nan 0.000 0.466 425 V N 7.231 127.215 119.914 0.117 0.000 2.487 425 V HA 0.506 4.832 4.120 0.343 0.000 0.298 425 V C -0.112 176.089 176.094 0.178 0.000 1.028 425 V CA -0.694 61.683 62.300 0.130 0.000 0.860 425 V CB 2.453 34.328 31.823 0.085 0.000 0.991 425 V HN 0.432 nan 8.190 nan 0.000 0.427 426 V N 5.107 125.150 119.914 0.216 0.000 2.444 426 V HA 0.509 4.835 4.120 0.343 0.000 0.294 426 V C -0.078 176.176 176.094 0.267 0.000 1.022 426 V CA -0.926 61.526 62.300 0.254 0.000 0.850 426 V CB 1.656 33.653 31.823 0.291 0.000 0.992 426 V HN 0.838 nan 8.190 nan 0.000 0.426 427 K N 2.616 123.154 120.400 0.229 0.000 2.139 427 K HA 0.529 5.055 4.320 0.343 0.000 0.243 427 K C 0.129 176.864 176.600 0.224 0.000 0.983 427 K CA -0.865 55.546 56.287 0.207 0.000 0.890 427 K CB 0.662 33.246 32.500 0.140 0.000 1.090 427 K HN 0.683 nan 8.250 nan 0.000 0.445 428 N N -0.454 118.353 118.700 0.179 0.000 2.725 428 N HA -0.153 4.793 4.740 0.343 0.000 0.251 428 N C -0.970 174.572 175.510 0.053 0.000 1.031 428 N CA 0.435 53.566 53.050 0.136 0.000 0.720 428 N CB -1.615 36.964 38.487 0.153 0.000 0.930 428 N HN 0.178 nan 8.380 nan 0.000 0.543 429 V N 1.684 121.584 119.914 -0.024 0.000 2.432 429 V HA 0.210 4.536 4.120 0.343 0.000 0.271 429 V C -1.128 174.674 176.094 -0.486 0.000 1.046 429 V CA -0.999 61.004 62.300 -0.496 0.000 0.945 429 V CB 1.325 32.857 31.823 -0.485 0.000 0.992 429 V HN 0.105 nan 8.190 nan 0.000 0.471 430 P HA 0.121 nan 4.420 nan 0.000 0.226 430 P C 0.184 177.269 177.300 -0.357 0.000 1.783 430 P CA -0.123 62.745 63.100 -0.388 0.000 0.980 430 P CB -0.391 31.137 31.700 -0.286 0.000 1.967 431 T N -0.827 113.545 114.554 -0.303 0.000 2.899 431 T HA 0.527 5.083 4.350 0.343 0.000 0.284 431 T C 0.609 175.229 174.700 -0.133 0.000 1.004 431 T CA -0.380 61.576 62.100 -0.241 0.000 1.043 431 T CB 1.214 69.965 68.868 -0.194 0.000 1.013 431 T HN 0.293 nan 8.240 nan 0.000 0.518 432 T N -1.292 113.198 114.554 -0.107 0.000 2.807 432 T HA 0.640 5.196 4.350 0.343 0.000 0.277 432 T C -0.029 174.636 174.700 -0.059 0.000 1.006 432 T CA -1.114 60.942 62.100 -0.073 0.000 1.006 432 T CB 0.292 69.127 68.868 -0.055 0.000 1.274 432 T HN 0.464 nan 8.240 nan 0.000 0.569 433 I N 1.786 122.327 120.570 -0.047 0.000 2.752 433 I HA 0.378 4.755 4.170 0.343 0.000 0.289 433 I C 1.732 177.837 176.117 -0.021 0.000 1.197 433 I CA 1.500 62.779 61.300 -0.035 0.000 1.432 433 I CB -0.295 37.688 38.000 -0.028 0.000 1.359 433 I HN 1.135 nan 8.210 nan 0.000 0.571 434 G N 3.356 112.152 108.800 -0.008 0.000 2.258 434 G HA2 -0.226 3.940 3.960 0.343 0.000 0.233 434 G HA3 -0.226 3.940 3.960 0.343 0.000 0.233 434 G C 0.146 175.047 174.900 0.003 0.000 1.006 434 G CA -0.163 44.939 45.100 0.004 0.000 0.620 434 G HN 0.564 nan 8.290 nan 0.000 0.511 435 D N 1.566 121.953 120.400 -0.021 0.000 2.357 435 D HA 0.550 5.396 4.640 0.343 0.000 0.242 435 D C 0.938 177.190 176.300 -0.080 0.000 1.153 435 D CA 1.248 55.208 54.000 -0.067 0.000 0.918 435 D CB 1.207 41.922 40.800 -0.141 0.000 1.181 435 D HN 0.576 nan 8.370 nan 0.000 0.435 436 T N -2.673 111.779 114.554 -0.169 0.000 2.906 436 T HA 0.665 5.221 4.350 0.343 0.000 0.295 436 T C -0.474 173.871 174.700 -0.592 0.000 1.075 436 T CA -0.895 61.026 62.100 -0.299 0.000 1.005 436 T CB 1.246 70.014 68.868 -0.167 0.000 1.136 436 T HN 0.044 nan 8.240 nan 0.000 0.498 437 V N 1.862 121.208 119.914 -0.947 0.000 2.628 437 V HA 0.695 5.021 4.120 0.343 0.000 0.306 437 V C -1.341 174.217 176.094 -0.894 0.000 1.045 437 V CA -0.755 60.998 62.300 -0.913 0.000 0.905 437 V CB 1.207 32.291 31.823 -1.232 0.000 0.997 437 V HN 0.948 nan 8.190 nan 0.000 0.436 438 Y N 3.348 123.171 120.300 -0.795 0.000 2.644 438 Y HA 0.764 5.520 4.550 0.343 0.000 0.338 438 Y C -0.042 175.504 175.900 -0.591 0.000 1.119 438 Y CA -1.107 56.559 58.100 -0.723 0.000 1.060 438 Y CB 1.940 39.829 38.460 -0.952 0.000 1.294 438 Y HN 0.654 nan 8.280 nan 0.000 0.472 439 I N -1.092 119.446 120.570 -0.053 0.000 2.785 439 I HA 0.921 5.297 4.170 0.343 0.000 0.302 439 I C -0.942 175.337 176.117 0.270 0.000 1.069 439 I CA -0.651 60.734 61.300 0.142 0.000 1.045 439 I CB 2.554 40.602 38.000 0.079 0.000 1.236 439 I HN 0.562 nan 8.210 nan 0.000 0.429 440 T N 2.538 117.324 114.554 0.387 0.000 2.923 440 T HA 0.815 5.371 4.350 0.343 0.000 0.311 440 T C -0.599 174.094 174.700 -0.010 0.000 1.183 440 T CA -0.193 62.068 62.100 0.267 0.000 1.020 440 T CB 1.693 70.826 68.868 0.442 0.000 1.165 440 T HN 1.214 nan 8.240 nan 0.000 0.482 441 G N 2.116 110.658 108.800 -0.429 0.000 2.813 441 G HA2 0.444 4.610 3.960 0.343 0.000 0.288 441 G HA3 0.444 4.610 3.960 0.343 0.000 0.288 441 G C 0.594 174.671 174.900 -1.372 0.000 1.409 441 G CA -0.303 44.187 45.100 -1.018 0.000 0.849 441 G HN 0.693 nan 8.290 nan 0.000 0.500 442 N N -0.172 117.839 118.700 -1.148 0.000 2.058 442 N HA -0.101 4.845 4.740 0.343 0.000 0.191 442 N C 0.924 176.251 175.510 -0.305 0.000 1.037 442 N CA 0.855 53.532 53.050 -0.622 0.000 0.848 442 N CB -0.407 38.041 38.487 -0.066 0.000 1.021 442 N HN 0.483 nan 8.380 nan 0.000 0.422 443 R N -0.342 120.020 120.500 -0.230 0.000 2.679 443 R HA 0.357 4.903 4.340 0.343 0.000 0.269 443 R C 1.386 177.592 176.300 -0.156 0.000 1.076 443 R CA 0.216 56.220 56.100 -0.160 0.000 1.160 443 R CB 0.288 30.486 30.300 -0.170 0.000 1.054 443 R HN 0.325 nan 8.270 nan 0.000 0.507 444 A N 2.190 124.955 122.820 -0.090 0.000 1.940 444 A HA -0.216 4.310 4.320 0.343 0.000 0.219 444 A C 1.643 179.178 177.584 -0.082 0.000 1.176 444 A CA 1.683 53.694 52.037 -0.044 0.000 0.631 444 A CB -0.350 18.694 19.000 0.072 0.000 0.814 444 A HN 0.816 nan 8.150 nan 0.000 0.446 445 E N -0.616 119.466 120.200 -0.196 0.000 2.401 445 E HA -0.029 4.527 4.350 0.343 0.000 0.199 445 E C 0.918 177.396 176.600 -0.204 0.000 1.023 445 E CA 0.657 56.878 56.400 -0.298 0.000 0.859 445 E CB -0.140 29.245 29.700 -0.524 0.000 0.780 445 E HN 0.643 nan 8.360 nan 0.000 0.523 446 L N -1.298 119.816 121.223 -0.182 0.000 3.014 446 L HA 0.337 4.883 4.340 0.343 0.000 0.263 446 L C 1.037 177.852 176.870 -0.091 0.000 1.207 446 L CA 0.013 54.759 54.840 -0.156 0.000 1.017 446 L CB 0.574 42.501 42.059 -0.220 0.000 1.360 446 L HN 0.245 nan 8.230 nan 0.000 0.560 447 G N -0.634 108.134 108.800 -0.054 0.000 2.162 447 G HA2 -0.344 3.822 3.960 0.343 0.000 0.260 447 G HA3 -0.344 3.822 3.960 0.343 0.000 0.260 447 G C 0.606 175.588 174.900 0.137 0.000 0.976 447 G CA 0.269 45.428 45.100 0.099 0.000 0.655 447 G HN 0.304 nan 8.290 nan 0.000 0.533 448 S N -1.802 113.872 115.700 -0.044 0.000 3.550 448 S HA -0.279 4.397 4.470 0.343 0.000 0.372 448 S C 1.067 175.731 174.600 0.106 0.000 0.966 448 S CA 1.681 59.845 58.200 -0.060 0.000 1.229 448 S CB -2.017 61.224 63.200 0.068 0.000 0.917 448 S HN 1.819 nan 8.310 nan 0.000 0.496 449 W N -2.099 119.288 121.300 0.145 0.000 2.869 449 W HA -0.249 4.616 4.660 0.343 0.000 0.285 449 W C 0.242 176.832 176.519 0.118 0.000 1.098 449 W CA 0.464 57.897 57.345 0.146 0.000 0.571 449 W CB -1.625 27.888 29.460 0.088 0.000 2.131 449 W HN 0.642 nan 8.180 nan 0.000 1.367 450 D N 0.466 121.033 120.400 0.278 0.000 2.312 450 D HA 0.312 5.158 4.640 0.343 0.000 0.252 450 D C 1.339 177.683 176.300 0.074 0.000 1.150 450 D CA 1.129 55.214 54.000 0.142 0.000 0.870 450 D CB 1.118 41.966 40.800 0.080 0.000 1.153 450 D HN 0.084 nan 8.370 nan 0.000 0.457 451 T N 0.486 115.009 114.554 -0.050 0.000 3.022 451 T HA 0.070 4.626 4.350 0.343 0.000 0.250 451 T C 1.555 176.181 174.700 -0.123 0.000 1.060 451 T CA -0.043 61.938 62.100 -0.199 0.000 1.013 451 T CB 0.086 68.562 68.868 -0.653 0.000 0.982 451 T HN 0.324 nan 8.240 nan 0.000 0.508 452 K N 1.427 121.755 120.400 -0.121 0.000 2.044 452 K HA 0.015 4.541 4.320 0.343 0.000 0.204 452 K C 2.535 179.045 176.600 -0.150 0.000 1.045 452 K CA 1.199 57.410 56.287 -0.126 0.000 0.951 452 K CB 0.109 32.541 32.500 -0.112 0.000 0.738 452 K HN 0.578 nan 8.250 nan 0.000 0.443 453 Q N -1.892 117.770 119.800 -0.231 0.000 2.431 453 Q HA 0.011 4.557 4.340 0.343 0.000 0.244 453 Q C 0.678 176.604 176.000 -0.123 0.000 0.880 453 Q CA 0.116 55.765 55.803 -0.256 0.000 0.954 453 Q CB 0.219 28.699 28.738 -0.429 0.000 1.105 453 Q HN 0.242 nan 8.270 nan 0.000 0.558 454 Y N 2.227 122.515 120.300 -0.020 0.000 2.485 454 Y HA 0.398 5.155 4.550 0.345 0.000 0.260 454 Y C -1.927 173.981 175.900 0.014 0.000 1.173 454 Y CA -2.977 55.110 58.100 -0.023 0.000 1.252 454 Y CB -0.632 37.820 38.460 -0.012 0.000 1.123 454 Y HN 0.137 nan 8.280 nan 0.000 0.524 455 P HA 0.058 nan 4.420 nan 0.000 0.272 455 P C -0.072 177.349 177.300 0.201 0.000 1.223 455 P CA 0.352 63.567 63.100 0.191 0.000 0.784 455 P CB 1.647 33.455 31.700 0.179 0.000 0.923 456 I N 1.560 122.246 120.570 0.193 0.000 2.336 456 I HA 0.241 4.618 4.170 0.343 0.000 0.292 456 I C 1.044 177.224 176.117 0.106 0.000 0.991 456 I CA -0.621 60.758 61.300 0.130 0.000 1.227 456 I CB 1.091 39.110 38.000 0.033 0.000 1.366 456 I HN 0.344 nan 8.210 nan 0.000 0.466 457 Q N 5.874 125.672 119.800 -0.003 0.000 2.293 457 Q HA 0.514 5.060 4.340 0.343 0.000 0.251 457 Q C -1.209 174.500 176.000 -0.485 0.000 0.930 457 Q CA -0.316 55.204 55.803 -0.471 0.000 0.893 457 Q CB 1.133 29.521 28.738 -0.584 0.000 1.215 457 Q HN 0.568 nan 8.270 nan 0.000 0.425 458 L N 2.881 123.746 121.223 -0.596 0.000 2.313 458 L HA 0.534 5.080 4.340 0.343 0.000 0.268 458 L C -1.131 175.484 176.870 -0.424 0.000 1.010 458 L CA -1.134 53.532 54.840 -0.290 0.000 0.814 458 L CB 1.188 43.236 42.059 -0.018 0.000 1.304 458 L HN 0.695 nan 8.230 nan 0.000 0.441 459 Y N -0.850 119.565 120.300 0.191 0.000 2.425 459 Y HA 0.294 5.050 4.550 0.343 0.000 0.344 459 Y C -0.362 175.404 175.900 -0.223 0.000 0.969 459 Y CA -0.693 57.448 58.100 0.070 0.000 1.052 459 Y CB 1.495 39.931 38.460 -0.040 0.000 1.215 459 Y HN 0.269 nan 8.280 nan 0.000 0.451 460 Y N 3.183 122.971 120.300 -0.853 0.000 2.610 460 Y HA 0.095 4.851 4.550 0.343 0.000 0.332 460 Y C -0.023 175.542 175.900 -0.558 0.000 1.201 460 Y CA -0.127 57.156 58.100 -1.363 0.000 1.465 460 Y CB 0.501 38.027 38.460 -1.555 0.000 1.283 460 Y HN 0.571 nan 8.280 nan 0.000 0.563 461 D N 3.793 123.493 120.400 -1.167 0.000 2.472 461 D HA 0.107 4.953 4.640 0.343 0.000 0.234 461 D C 0.651 176.327 176.300 -1.040 0.000 1.088 461 D CA 0.081 53.623 54.000 -0.764 0.000 0.882 461 D CB 0.864 41.407 40.800 -0.427 0.000 1.037 461 D HN 0.680 nan 8.370 nan 0.000 0.520 462 S N 2.883 118.119 115.700 -0.773 0.000 2.442 462 S HA -0.220 4.456 4.470 0.343 0.000 0.236 462 S C 1.357 175.840 174.600 -0.195 0.000 1.007 462 S CA 0.960 58.899 58.200 -0.434 0.000 0.965 462 S CB -0.357 62.804 63.200 -0.065 0.000 0.773 462 S HN 0.526 nan 8.310 nan 0.000 0.504 463 H N 2.186 121.095 119.070 -0.268 0.000 2.363 463 H HA 0.131 4.894 4.556 0.344 0.000 0.301 463 H C 2.519 177.760 175.328 -0.145 0.000 1.074 463 H CA 1.530 57.480 56.048 -0.162 0.000 1.354 463 H CB -0.238 29.444 29.762 -0.135 0.000 1.397 463 H HN 0.677 nan 8.280 nan 0.000 0.516 464 S N -0.985 114.680 115.700 -0.058 0.000 2.524 464 S HA 0.021 4.697 4.470 0.343 0.000 0.215 464 S C 0.757 175.309 174.600 -0.080 0.000 0.986 464 S CA 0.131 58.294 58.200 -0.061 0.000 0.911 464 S CB -0.102 63.063 63.200 -0.059 0.000 0.805 464 S HN 0.606 nan 8.310 nan 0.000 0.501 465 N N 1.605 120.200 118.700 -0.176 0.000 2.754 465 N HA -0.188 4.758 4.740 0.343 0.000 0.248 465 N C -1.263 174.263 175.510 0.027 0.000 1.093 465 N CA 0.949 53.959 53.050 -0.066 0.000 0.699 465 N CB -1.054 37.475 38.487 0.070 0.000 1.016 465 N HN 0.811 nan 8.380 nan 0.000 0.552 466 D N -1.322 119.002 120.400 -0.127 0.000 2.614 466 D HA 0.583 5.429 4.640 0.343 0.000 0.264 466 D C -0.875 175.390 176.300 -0.059 0.000 1.092 466 D CA -0.495 53.546 54.000 0.069 0.000 1.071 466 D CB 0.104 40.959 40.800 0.092 0.000 1.443 466 D HN 0.141 nan 8.370 nan 0.000 0.528 467 W N -0.205 121.127 121.300 0.054 0.000 2.529 467 W HA 0.613 5.479 4.660 0.343 0.000 0.321 467 W C 0.224 176.758 176.519 0.026 0.000 1.047 467 W CA -0.618 56.755 57.345 0.045 0.000 1.216 467 W CB 1.573 31.053 29.460 0.034 0.000 1.357 467 W HN 0.099 nan 8.180 nan 0.000 0.489 468 R N 1.806 122.418 120.500 0.187 0.000 2.836 468 R HA 0.920 5.466 4.340 0.343 0.000 0.269 468 R C -0.483 175.923 176.300 0.177 0.000 1.010 468 R CA -1.497 54.685 56.100 0.136 0.000 0.930 468 R CB 2.213 32.545 30.300 0.053 0.000 1.218 468 R HN 0.651 nan 8.270 nan 0.000 0.473 469 G N 0.812 109.692 108.800 0.134 0.000 2.716 469 G HA2 0.197 4.363 3.960 0.343 0.000 0.299 469 G HA3 0.197 4.363 3.960 0.343 0.000 0.299 469 G C -1.711 173.239 174.900 0.083 0.000 1.450 469 G CA -0.790 44.406 45.100 0.159 0.000 0.968 469 G HN 0.353 nan 8.290 nan 0.000 0.566 470 N N 0.200 118.941 118.700 0.068 0.000 2.406 470 N HA 0.521 5.467 4.740 0.343 0.000 0.251 470 N C -0.205 175.321 175.510 0.027 0.000 1.069 470 N CA -0.063 53.008 53.050 0.036 0.000 0.947 470 N CB 1.704 40.199 38.487 0.014 0.000 1.111 470 N HN 0.314 nan 8.380 nan 0.000 0.497 471 V N 2.666 122.585 119.914 0.008 0.000 2.555 471 V HA 0.386 4.712 4.120 0.343 0.000 0.302 471 V C 0.023 176.092 176.094 -0.043 0.000 1.038 471 V CA -0.972 61.314 62.300 -0.023 0.000 0.887 471 V CB 1.979 33.766 31.823 -0.061 0.000 0.991 471 V HN 0.238 nan 8.190 nan 0.000 0.434 472 V N 6.419 126.298 119.914 -0.059 0.000 2.488 472 V HA 0.422 4.748 4.120 0.343 0.000 0.277 472 V C 0.004 176.014 176.094 -0.141 0.000 1.046 472 V CA 0.013 62.263 62.300 -0.084 0.000 0.986 472 V CB 0.830 32.612 31.823 -0.068 0.000 0.989 472 V HN 0.603 nan 8.190 nan 0.000 0.475 473 L N 6.492 127.618 121.223 -0.162 0.000 2.327 473 L HA 0.606 5.152 4.340 0.343 0.000 0.258 473 L C -2.524 174.193 176.870 -0.255 0.000 1.024 473 L CA -2.087 52.622 54.840 -0.218 0.000 0.825 473 L CB 3.102 45.051 42.059 -0.183 0.000 1.386 473 L HN 0.373 nan 8.230 nan 0.000 0.417 474 P HA 0.157 nan 4.420 nan 0.000 0.281 474 P C -0.766 176.390 177.300 -0.241 0.000 1.286 474 P CA -0.195 62.726 63.100 -0.299 0.000 0.772 474 P CB 1.217 32.701 31.700 -0.360 0.000 0.862 475 A N 4.049 126.744 122.820 -0.208 0.000 2.511 475 A HA 0.059 4.585 4.320 0.343 0.000 0.242 475 A C 0.805 178.282 177.584 -0.179 0.000 1.069 475 A CA 0.031 51.949 52.037 -0.199 0.000 0.763 475 A CB -0.758 18.148 19.000 -0.156 0.000 1.001 475 A HN 0.687 nan 8.150 nan 0.000 0.498 476 E N -0.369 119.718 120.200 -0.189 0.000 2.476 476 E HA -0.176 4.380 4.350 0.343 0.000 0.251 476 E C -0.516 176.008 176.600 -0.126 0.000 1.130 476 E CA 0.630 56.943 56.400 -0.145 0.000 0.736 476 E CB -0.938 28.696 29.700 -0.109 0.000 1.298 476 E HN 0.593 nan 8.360 nan 0.000 0.400 477 R N 0.587 121.001 120.500 -0.142 0.000 2.686 477 R HA 0.355 4.902 4.340 0.343 0.000 0.283 477 R C -0.217 176.039 176.300 -0.074 0.000 0.978 477 R CA -0.974 55.060 56.100 -0.110 0.000 0.897 477 R CB 1.091 31.307 30.300 -0.141 0.000 1.192 477 R HN -0.010 nan 8.270 nan 0.000 0.457 478 N N 2.968 121.652 118.700 -0.027 0.000 2.530 478 N HA 0.366 5.312 4.740 0.343 0.000 0.273 478 N C 0.312 175.848 175.510 0.043 0.000 1.173 478 N CA 0.004 53.073 53.050 0.032 0.000 0.967 478 N CB 1.033 39.547 38.487 0.045 0.000 1.109 478 N HN 0.512 nan 8.380 nan 0.000 0.453 479 I N -2.697 117.943 120.570 0.116 0.000 2.994 479 I HA 0.580 4.956 4.170 0.343 0.000 0.306 479 I C -0.821 175.420 176.117 0.206 0.000 1.195 479 I CA -0.895 60.479 61.300 0.124 0.000 1.001 479 I CB 2.607 40.677 38.000 0.117 0.000 1.244 479 I HN 0.215 nan 8.210 nan 0.000 0.437 480 E N 3.186 123.490 120.200 0.174 0.000 2.293 480 E HA 0.713 5.269 4.350 0.343 0.000 0.270 480 E C -1.672 175.054 176.600 0.209 0.000 0.879 480 E CA -0.609 55.905 56.400 0.189 0.000 0.756 480 E CB 2.982 32.831 29.700 0.249 0.000 1.208 480 E HN 0.596 nan 8.360 nan 0.000 0.428 481 F N -0.966 119.042 119.950 0.096 0.000 2.779 481 F HA 0.675 5.407 4.527 0.342 0.000 0.316 481 F C -1.639 174.339 175.800 0.297 0.000 1.164 481 F CA -1.059 56.982 58.000 0.068 0.000 0.924 481 F CB 1.504 40.468 39.000 -0.060 0.000 1.348 481 F HN 0.141 nan 8.300 nan 0.000 0.467 482 K N 0.849 121.598 120.400 0.583 0.000 2.557 482 K HA 0.729 5.255 4.320 0.343 0.000 0.261 482 K C -1.497 175.405 176.600 0.503 0.000 0.932 482 K CA -0.913 55.651 56.287 0.461 0.000 0.829 482 K CB 2.659 35.513 32.500 0.592 0.000 1.358 482 K HN 1.034 nan 8.250 nan 0.000 0.430 483 A N 2.324 125.340 122.820 0.326 0.000 2.293 483 A HA 0.836 5.362 4.320 0.343 0.000 0.302 483 A C -0.761 176.968 177.584 0.242 0.000 1.119 483 A CA -0.311 51.881 52.037 0.259 0.000 0.823 483 A CB -0.008 19.158 19.000 0.277 0.000 1.097 483 A HN 0.603 nan 8.150 nan 0.000 0.491 484 F N -0.873 119.094 119.950 0.029 0.000 2.685 484 F HA 0.812 5.545 4.527 0.343 0.000 0.315 484 F C -1.169 174.636 175.800 0.007 0.000 1.126 484 F CA -1.399 56.532 58.000 -0.114 0.000 0.950 484 F CB 1.084 39.523 39.000 -0.933 0.000 1.360 484 F HN 0.384 nan 8.300 nan 0.000 0.469 485 I N 1.900 122.574 120.570 0.173 0.000 2.493 485 I HA 0.443 4.819 4.170 0.343 0.000 0.298 485 I C -0.700 175.454 176.117 0.060 0.000 0.998 485 I CA -0.900 60.367 61.300 -0.056 0.000 1.137 485 I CB 2.148 40.060 38.000 -0.148 0.000 1.310 485 I HN 0.550 nan 8.210 nan 0.000 0.445 486 K N 3.916 124.325 120.400 0.015 0.000 2.292 486 K HA 0.428 4.954 4.320 0.343 0.000 0.257 486 K C -0.215 176.397 176.600 0.019 0.000 0.940 486 K CA -0.532 55.796 56.287 0.068 0.000 0.811 486 K CB 2.254 34.825 32.500 0.119 0.000 1.120 486 K HN 0.782 nan 8.250 nan 0.000 0.428 487 S N 1.616 117.328 115.700 0.020 0.000 2.633 487 S HA 0.124 4.800 4.470 0.343 0.000 0.257 487 S C 1.108 175.719 174.600 0.018 0.000 1.265 487 S CA -0.327 57.877 58.200 0.007 0.000 0.980 487 S CB 0.791 63.998 63.200 0.011 0.000 1.017 487 S HN 0.573 nan 8.310 nan 0.000 0.577 488 K N 0.791 121.199 120.400 0.013 0.000 2.063 488 K HA -0.136 4.390 4.320 0.343 0.000 0.208 488 K C 0.933 177.549 176.600 0.026 0.000 1.048 488 K CA 1.766 58.066 56.287 0.021 0.000 0.928 488 K CB -0.527 31.982 32.500 0.016 0.000 0.713 488 K HN 0.839 nan 8.250 nan 0.000 0.442 489 D N -0.463 119.950 120.400 0.021 0.000 2.519 489 D HA 0.053 4.899 4.640 0.343 0.000 0.238 489 D C 0.761 177.073 176.300 0.020 0.000 1.192 489 D CA 0.359 54.371 54.000 0.020 0.000 0.835 489 D CB -0.203 40.607 40.800 0.017 0.000 0.975 489 D HN 0.295 nan 8.370 nan 0.000 0.490 490 G N -0.037 108.778 108.800 0.025 0.000 2.187 490 G HA2 -0.294 3.872 3.960 0.343 0.000 0.261 490 G HA3 -0.294 3.872 3.960 0.343 0.000 0.261 490 G C 0.309 175.217 174.900 0.012 0.000 1.000 490 G CA 0.658 45.769 45.100 0.018 0.000 0.718 490 G HN 0.486 nan 8.290 nan 0.000 0.519 491 T N 0.524 115.090 114.554 0.020 0.000 2.817 491 T HA 0.454 5.011 4.350 0.343 0.000 0.293 491 T C 0.719 175.441 174.700 0.036 0.000 0.964 491 T CA -0.418 61.695 62.100 0.022 0.000 1.085 491 T CB 2.246 71.128 68.868 0.023 0.000 0.921 491 T HN 0.336 nan 8.240 nan 0.000 0.502 492 V N 5.289 125.224 119.914 0.034 0.000 2.446 492 V HA 0.064 4.390 4.120 0.343 0.000 0.276 492 V C 1.339 177.477 176.094 0.075 0.000 1.030 492 V CA 0.327 62.656 62.300 0.047 0.000 1.033 492 V CB 0.365 32.165 31.823 -0.039 0.000 0.993 492 V HN 0.846 nan 8.190 nan 0.000 0.477 493 K N 2.849 123.302 120.400 0.088 0.000 2.168 493 K HA 0.158 4.684 4.320 0.343 0.000 0.201 493 K C 0.605 177.310 176.600 0.176 0.000 1.049 493 K CA 0.904 57.254 56.287 0.105 0.000 0.974 493 K CB 0.414 32.955 32.500 0.067 0.000 0.792 493 K HN 0.786 nan 8.250 nan 0.000 0.463 494 S N -1.017 114.823 115.700 0.234 0.000 2.611 494 S HA 0.471 5.147 4.470 0.343 0.000 0.268 494 S C -1.870 172.959 174.600 0.382 0.000 1.156 494 S CA -1.166 57.265 58.200 0.384 0.000 0.817 494 S CB 0.839 64.315 63.200 0.460 0.000 1.122 494 S HN 0.191 nan 8.310 nan 0.000 0.466 495 W N 0.919 122.266 121.300 0.078 0.000 2.820 495 W HA 0.633 5.498 4.660 0.342 0.000 0.350 495 W C 0.201 176.112 176.519 -1.013 0.000 1.116 495 W CA -0.618 56.582 57.345 -0.243 0.000 1.146 495 W CB 1.261 30.621 29.460 -0.167 0.000 1.433 495 W HN 0.957 nan 8.180 nan 0.000 0.561 496 Q N 0.637 119.869 119.800 -0.946 0.000 2.395 496 Q HA 0.038 4.584 4.340 0.343 0.000 0.271 496 Q C 0.886 176.525 176.000 -0.603 0.000 1.026 496 Q CA 0.844 55.922 55.803 -1.207 0.000 0.900 496 Q CB 1.140 29.590 28.738 -0.481 0.000 1.266 496 Q HN 0.648 nan 8.270 nan 0.000 0.430 497 T N 3.448 117.674 114.554 -0.547 0.000 2.569 497 T HA -0.102 4.454 4.350 0.343 0.000 0.263 497 T C 0.443 175.036 174.700 -0.178 0.000 1.074 497 T CA 1.162 63.105 62.100 -0.262 0.000 1.176 497 T CB -0.056 68.722 68.868 -0.150 0.000 0.863 497 T HN 0.488 nan 8.240 nan 0.000 0.410 498 I N 0.707 121.189 120.570 -0.146 0.000 2.498 498 I HA 0.318 4.694 4.170 0.343 0.000 0.301 498 I C 0.118 176.162 176.117 -0.122 0.000 0.984 498 I CA -0.714 60.516 61.300 -0.116 0.000 1.204 498 I CB 1.394 39.343 38.000 -0.084 0.000 1.362 498 I HN 0.102 nan 8.210 nan 0.000 0.471 499 Q N 4.368 124.101 119.800 -0.112 0.000 2.289 499 Q HA 0.116 4.662 4.340 0.343 0.000 0.273 499 Q C -0.782 175.117 176.000 -0.169 0.000 1.029 499 Q CA -0.088 55.655 55.803 -0.100 0.000 0.896 499 Q CB 0.562 29.264 28.738 -0.059 0.000 1.182 499 Q HN 0.379 nan 8.270 nan 0.000 0.385 500 Q N 1.467 121.049 119.800 -0.364 0.000 2.199 500 Q HA 0.553 5.099 4.340 0.343 0.000 0.232 500 Q C -0.705 174.958 176.000 -0.561 0.000 0.969 500 Q CA -0.227 55.219 55.803 -0.595 0.000 0.925 500 Q CB 1.909 29.922 28.738 -1.207 0.000 1.198 500 Q HN 0.855 nan 8.270 nan 0.000 0.494 501 S N -1.089 114.433 115.700 -0.298 0.000 2.611 501 S HA 0.650 5.326 4.470 0.343 0.000 0.268 501 S C -1.928 172.857 174.600 0.308 0.000 1.156 501 S CA -0.926 57.299 58.200 0.042 0.000 0.817 501 S CB 1.410 64.658 63.200 0.080 0.000 1.122 501 S HN 0.558 nan 8.310 nan 0.000 0.466 502 W N 1.894 123.315 121.300 0.201 0.000 2.835 502 W HA 0.478 5.345 4.660 0.345 0.000 0.326 502 W C -1.700 174.885 176.519 0.109 0.000 1.024 502 W CA -1.183 56.287 57.345 0.207 0.000 1.267 502 W CB 1.003 30.594 29.460 0.218 0.000 1.267 502 W HN 0.919 nan 8.180 nan 0.000 0.412 503 N N 6.483 125.401 118.700 0.363 0.000 2.800 503 N HA 0.338 5.284 4.740 0.343 0.000 0.240 503 N C -2.300 173.274 175.510 0.107 0.000 1.096 503 N CA -0.878 52.276 53.050 0.173 0.000 0.877 503 N CB 1.897 40.467 38.487 0.139 0.000 1.138 503 N HN 0.070 nan 8.380 nan 0.000 0.509 504 P HA 0.335 nan 4.420 nan 0.000 0.307 504 P C -0.348 176.793 177.300 -0.266 0.000 1.307 504 P CA -0.521 62.546 63.100 -0.055 0.000 0.814 504 P CB 1.260 32.910 31.700 -0.083 0.000 1.311 505 V N 1.733 121.424 119.914 -0.372 0.000 2.599 505 V HA 0.073 4.399 4.120 0.343 0.000 0.300 505 V C -1.900 173.787 176.094 -0.678 0.000 1.034 505 V CA -0.713 61.104 62.300 -0.804 0.000 1.115 505 V CB -0.304 31.206 31.823 -0.522 0.000 0.934 505 V HN 0.569 nan 8.190 nan 0.000 0.485 506 P HA 0.049 nan 4.420 nan 0.000 0.269 506 P C 0.545 177.663 177.300 -0.303 0.000 1.215 506 P CA -0.309 62.535 63.100 -0.428 0.000 0.780 506 P CB 0.597 32.097 31.700 -0.333 0.000 0.898 507 L N 2.081 123.193 121.223 -0.184 0.000 2.156 507 L HA -0.002 4.544 4.340 0.343 0.000 0.208 507 L C 0.598 177.401 176.870 -0.112 0.000 1.095 507 L CA 1.890 56.649 54.840 -0.136 0.000 0.770 507 L CB -0.552 41.452 42.059 -0.091 0.000 0.914 507 L HN 0.238 nan 8.230 nan 0.000 0.439 508 K N -0.365 119.978 120.400 -0.094 0.000 2.110 508 K HA 0.283 4.809 4.320 0.343 0.000 0.263 508 K C -0.131 176.436 176.600 -0.055 0.000 0.975 508 K CA -0.488 55.764 56.287 -0.059 0.000 0.895 508 K CB 1.167 33.649 32.500 -0.030 0.000 1.060 508 K HN -0.102 nan 8.250 nan 0.000 0.448 509 T N 1.650 116.185 114.554 -0.032 0.000 2.867 509 T HA 0.032 4.588 4.350 0.343 0.000 0.297 509 T C 0.329 175.053 174.700 0.040 0.000 0.989 509 T CA 0.503 62.600 62.100 -0.005 0.000 1.159 509 T CB 0.528 69.396 68.868 -0.000 0.000 0.928 509 T HN 0.638 nan 8.240 nan 0.000 0.538 510 T N 1.227 115.843 114.554 0.103 0.000 2.618 510 T HA 0.663 5.219 4.350 0.343 0.000 0.255 510 T C -1.342 173.500 174.700 0.236 0.000 0.988 510 T CA -0.123 62.073 62.100 0.159 0.000 1.221 510 T CB 0.845 69.829 68.868 0.194 0.000 1.674 510 T HN 0.718 nan 8.240 nan 0.000 0.448 511 S N -0.148 115.717 115.700 0.275 0.000 2.556 511 S HA 0.649 5.325 4.470 0.343 0.000 0.271 511 S C -1.589 173.064 174.600 0.087 0.000 1.135 511 S CA -0.671 57.654 58.200 0.210 0.000 0.858 511 S CB 1.453 64.711 63.200 0.098 0.000 1.114 511 S HN 0.971 nan 8.310 nan 0.000 0.468 512 H N 0.398 119.338 119.070 -0.216 0.000 2.727 512 H HA 0.613 5.375 4.556 0.344 0.000 0.330 512 H C -1.119 174.094 175.328 -0.192 0.000 0.986 512 H CA -0.208 55.541 56.048 -0.499 0.000 1.251 512 H CB 1.370 30.477 29.762 -1.093 0.000 1.493 512 H HN 0.719 nan 8.280 nan 0.000 0.515 513 T N 3.966 118.418 114.554 -0.171 0.000 2.797 513 T HA 0.450 5.006 4.350 0.343 0.000 0.279 513 T C -0.715 173.973 174.700 -0.019 0.000 0.991 513 T CA -0.704 61.389 62.100 -0.011 0.000 0.979 513 T CB 1.108 69.960 68.868 -0.028 0.000 0.943 513 T HN 0.689 nan 8.240 nan 0.000 0.444 514 S N 1.508 117.279 115.700 0.117 0.000 2.651 514 S HA 0.812 5.488 4.470 0.343 0.000 0.279 514 S C -0.712 173.965 174.600 0.129 0.000 1.148 514 S CA -0.900 57.361 58.200 0.102 0.000 0.837 514 S CB 1.996 65.293 63.200 0.163 0.000 1.138 514 S HN 0.532 nan 8.310 nan 0.000 0.478 515 S N 0.881 116.648 115.700 0.111 0.000 2.509 515 S HA 0.474 5.150 4.470 0.343 0.000 0.297 515 S C -0.331 174.389 174.600 0.200 0.000 1.118 515 S CA -0.771 57.523 58.200 0.157 0.000 1.074 515 S CB 0.461 63.731 63.200 0.117 0.000 1.038 515 S HN 0.718 nan 8.310 nan 0.000 0.498 516 W N 0.000 121.339 121.300 0.065 0.000 2.388 516 W HA 0.000 4.866 4.660 0.344 0.000 0.303 516 W CA 0.000 57.382 57.345 0.061 0.000 1.226 516 W CB 0.000 29.491 29.460 0.051 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535