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 1b90_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 2 V N 1.584 121.471 119.914 -0.045 0.000 2.788 2 V HA 0.136 4.259 4.120 0.005 0.000 0.307 2 V C 0.969 177.073 176.094 0.017 0.000 1.069 2 V CA 1.812 64.102 62.300 -0.017 0.000 1.173 2 V CB 0.018 31.698 31.823 -0.239 0.000 0.925 2 V HN 1.138 nan 8.190 nan 0.000 0.492 3 N N 3.106 121.835 118.700 0.048 0.000 2.776 3 N HA -0.199 4.545 4.740 0.005 0.000 0.250 3 N C 0.885 176.452 175.510 0.095 0.000 1.112 3 N CA 0.572 53.661 53.050 0.065 0.000 0.733 3 N CB -1.270 37.246 38.487 0.050 0.000 1.097 3 N HN 1.376 nan 8.380 nan 0.000 0.558 4 G N -0.169 108.707 108.800 0.127 0.000 2.175 4 G HA2 -0.418 3.545 3.960 0.005 0.000 0.265 4 G HA3 -0.418 3.545 3.960 0.005 0.000 0.265 4 G C 0.183 175.146 174.900 0.104 0.000 0.979 4 G CA 1.319 46.520 45.100 0.167 0.000 0.663 4 G HN 0.771 nan 8.290 nan 0.000 0.533 5 K N -0.217 120.227 120.400 0.074 0.000 2.240 5 K HA 0.768 5.091 4.320 0.005 0.000 0.237 5 K C 0.984 177.599 176.600 0.026 0.000 1.027 5 K CA -0.429 55.890 56.287 0.053 0.000 0.937 5 K CB 1.101 33.628 32.500 0.045 0.000 1.171 5 K HN 0.372 nan 8.250 nan 0.000 0.479 6 G N 0.104 108.910 108.800 0.010 0.000 2.606 6 G HA2 0.352 4.315 3.960 0.005 0.000 0.262 6 G HA3 0.352 4.315 3.960 0.005 0.000 0.262 6 G C 0.033 174.924 174.900 -0.015 0.000 1.394 6 G CA -1.094 43.994 45.100 -0.021 0.000 1.044 6 G HN 0.785 nan 8.290 nan 0.000 0.553 7 M N -0.419 119.156 119.600 -0.042 0.000 2.198 7 M HA 0.299 4.782 4.480 0.005 0.000 0.315 7 M C 0.124 176.454 176.300 0.050 0.000 1.134 7 M CA -0.523 54.782 55.300 0.007 0.000 1.171 7 M CB 0.406 32.928 32.600 -0.131 0.000 1.413 7 M HN 0.339 nan 8.290 nan 0.000 0.467 8 N N 2.295 121.074 118.700 0.132 0.000 2.475 8 N HA 0.185 4.928 4.740 0.005 0.000 0.267 8 N C -1.872 173.707 175.510 0.116 0.000 1.169 8 N CA -1.553 51.573 53.050 0.127 0.000 0.947 8 N CB 0.881 39.479 38.487 0.185 0.000 1.061 8 N HN 0.499 nan 8.380 nan 0.000 0.466 9 P HA -0.005 nan 4.420 nan 0.000 0.239 9 P C -0.461 176.868 177.300 0.049 0.000 1.184 9 P CA 0.811 63.935 63.100 0.040 0.000 0.760 9 P CB 0.471 32.179 31.700 0.014 0.000 0.884 10 D N -1.846 118.600 120.400 0.078 0.000 2.440 10 D HA 0.041 4.684 4.640 0.005 0.000 0.216 10 D C 0.263 176.604 176.300 0.069 0.000 1.150 10 D CA -0.596 53.430 54.000 0.044 0.000 0.832 10 D CB -0.675 40.148 40.800 0.037 0.000 0.992 10 D HN 0.163 nan 8.370 nan 0.000 0.502 11 Y N 2.415 122.734 120.300 0.032 0.000 2.620 11 Y HA 0.094 4.647 4.550 0.005 0.000 0.330 11 Y C -0.009 175.860 175.900 -0.051 0.000 1.186 11 Y CA 0.276 58.413 58.100 0.063 0.000 1.467 11 Y CB 0.357 38.930 38.460 0.189 0.000 1.262 11 Y HN -0.344 nan 8.280 nan 0.000 0.550 12 K N 5.068 124.957 120.400 -0.851 0.000 2.464 12 K HA 0.685 5.008 4.320 0.005 0.000 0.253 12 K C -1.232 174.630 176.600 -1.231 0.000 0.933 12 K CA -0.772 54.976 56.287 -0.899 0.000 0.801 12 K CB 2.015 33.993 32.500 -0.870 0.000 1.271 12 K HN 0.683 nan 8.250 nan 0.000 0.430 13 A N 2.357 124.687 122.820 -0.816 0.000 2.303 13 A HA 0.796 5.119 4.320 0.005 0.000 0.317 13 A C -1.305 176.107 177.584 -0.287 0.000 1.149 13 A CA -0.351 51.438 52.037 -0.413 0.000 0.822 13 A CB 0.433 19.438 19.000 0.009 0.000 1.131 13 A HN 0.586 nan 8.150 nan 0.000 0.493 14 Y N -0.320 120.150 120.300 0.282 0.000 2.581 14 Y HA 0.593 5.146 4.550 0.005 0.000 0.345 14 Y C -0.316 175.623 175.900 0.065 0.000 1.036 14 Y CA -0.758 57.479 58.100 0.228 0.000 1.042 14 Y CB 1.935 40.445 38.460 0.082 0.000 1.289 14 Y HN 0.577 nan 8.280 nan 0.000 0.471 15 L N 2.758 123.945 121.223 -0.061 0.000 2.322 15 L HA 0.496 4.840 4.340 0.005 0.000 0.281 15 L C -0.735 176.049 176.870 -0.143 0.000 1.014 15 L CA -1.012 53.585 54.840 -0.405 0.000 0.815 15 L CB 1.572 43.187 42.059 -0.740 0.000 1.247 15 L HN 0.674 nan 8.230 nan 0.000 0.421 16 M N 3.923 123.455 119.600 -0.113 0.000 2.211 16 M HA 0.429 4.912 4.480 0.005 0.000 0.356 16 M C 0.094 176.392 176.300 -0.004 0.000 1.216 16 M CA 0.075 55.344 55.300 -0.052 0.000 1.134 16 M CB 1.244 33.819 32.600 -0.041 0.000 1.564 16 M HN 0.598 nan 8.290 nan 0.000 0.463 17 A N 6.346 129.158 122.820 -0.013 0.000 2.310 17 A HA 0.670 4.993 4.320 0.005 0.000 0.260 17 A C -2.444 175.104 177.584 -0.059 0.000 1.112 17 A CA -1.141 50.882 52.037 -0.022 0.000 0.804 17 A CB -0.932 18.070 19.000 0.003 0.000 1.081 17 A HN 0.693 nan 8.150 nan 0.000 0.499 18 P HA 0.172 nan 4.420 nan 0.000 0.275 18 P C 0.686 177.990 177.300 0.006 0.000 1.270 18 P CA -0.361 62.705 63.100 -0.056 0.000 0.791 18 P CB 0.381 32.013 31.700 -0.113 0.000 1.089 19 L N -1.386 119.867 121.223 0.050 0.000 2.162 19 L HA 0.035 4.378 4.340 0.005 0.000 0.205 19 L C 1.221 178.160 176.870 0.116 0.000 1.086 19 L CA 1.142 56.059 54.840 0.128 0.000 0.778 19 L CB -0.347 41.771 42.059 0.099 0.000 0.928 19 L HN 0.311 nan 8.230 nan 0.000 0.446 20 K N 0.759 121.174 120.400 0.024 0.000 2.168 20 K HA 0.158 4.481 4.320 0.005 0.000 0.258 20 K C -0.091 176.485 176.600 -0.040 0.000 1.010 20 K CA -0.321 55.953 56.287 -0.021 0.000 0.929 20 K CB 0.737 33.213 32.500 -0.039 0.000 0.998 20 K HN -0.039 nan 8.250 nan 0.000 0.479 21 K N 1.829 122.170 120.400 -0.097 0.000 2.319 21 K HA 0.030 4.354 4.320 0.005 0.000 0.265 21 K C 1.339 177.874 176.600 -0.109 0.000 1.000 21 K CA -0.489 55.714 56.287 -0.139 0.000 0.943 21 K CB 0.401 32.682 32.500 -0.364 0.000 0.950 21 K HN 0.388 nan 8.250 nan 0.000 0.485 22 I N 2.891 123.386 120.570 -0.125 0.000 2.151 22 I HA -0.182 3.991 4.170 0.005 0.000 0.243 22 I C -0.834 174.978 176.117 -0.509 0.000 1.080 22 I CA 1.371 62.361 61.300 -0.516 0.000 1.339 22 I CB -2.032 35.234 38.000 -1.222 0.000 1.039 22 I HN 0.517 nan 8.210 nan 0.000 0.409 23 P HA -0.113 nan 4.420 nan 0.000 0.236 23 P C 0.932 178.150 177.300 -0.137 0.000 1.172 23 P CA 1.136 64.070 63.100 -0.278 0.000 0.759 23 P CB -0.111 31.538 31.700 -0.085 0.000 0.843 24 E N -1.870 118.257 120.200 -0.123 0.000 2.481 24 E HA 0.080 4.433 4.350 0.005 0.000 0.198 24 E C 1.133 177.697 176.600 -0.060 0.000 1.027 24 E CA -0.003 56.352 56.400 -0.074 0.000 0.900 24 E CB 0.324 29.984 29.700 -0.067 0.000 0.993 24 E HN 0.092 nan 8.360 nan 0.000 0.482 25 V N -0.595 119.271 119.914 -0.081 0.000 2.996 25 V HA 0.107 4.230 4.120 0.005 0.000 0.235 25 V C 0.876 176.972 176.094 0.004 0.000 1.205 25 V CA 1.098 63.385 62.300 -0.021 0.000 1.225 25 V CB 1.571 33.371 31.823 -0.037 0.000 0.995 25 V HN 0.155 nan 8.190 nan 0.000 0.484 26 T N -0.530 113.988 114.554 -0.060 0.000 2.628 26 T HA 0.313 4.666 4.350 0.005 0.000 0.274 26 T C -1.842 172.781 174.700 -0.128 0.000 1.154 26 T CA -0.200 61.881 62.100 -0.032 0.000 1.144 26 T CB 1.029 69.944 68.868 0.079 0.000 1.734 26 T HN 0.472 nan 8.240 nan 0.000 0.449 27 N N -0.405 118.241 118.700 -0.090 0.000 2.381 27 N HA 0.222 4.965 4.740 0.005 0.000 0.294 27 N C 0.150 175.613 175.510 -0.078 0.000 1.216 27 N CA -0.781 52.190 53.050 -0.132 0.000 0.803 27 N CB 0.977 39.470 38.487 0.010 0.000 1.372 27 N HN 0.801 nan 8.380 nan 0.000 0.500 28 W N 0.290 121.641 121.300 0.085 0.000 2.387 28 W HA -0.083 4.580 4.660 0.005 0.000 0.272 28 W C 2.244 178.859 176.519 0.160 0.000 1.224 28 W CA 0.711 58.130 57.345 0.123 0.000 1.210 28 W CB 0.106 29.599 29.460 0.056 0.000 1.125 28 W HN 0.732 nan 8.180 nan 0.000 0.572 29 E N 0.107 120.485 120.200 0.298 0.000 2.086 29 E HA -0.190 4.164 4.350 0.005 0.000 0.190 29 E C 2.229 178.923 176.600 0.155 0.000 0.975 29 E CA 1.737 58.252 56.400 0.191 0.000 0.813 29 E CB -0.344 29.435 29.700 0.132 0.000 0.768 29 E HN 0.164 nan 8.360 nan 0.000 0.457 30 T N -1.020 113.622 114.554 0.148 0.000 3.055 30 T HA -0.098 4.255 4.350 0.005 0.000 0.265 30 T C 1.574 176.386 174.700 0.187 0.000 1.111 30 T CA 0.570 62.746 62.100 0.128 0.000 1.118 30 T CB -0.430 68.498 68.868 0.101 0.000 0.909 30 T HN 0.251 nan 8.240 nan 0.000 0.501 31 F N 2.169 122.170 119.950 0.085 0.000 2.113 31 F HA 0.136 4.666 4.527 0.005 0.000 0.297 31 F C 2.147 178.012 175.800 0.108 0.000 1.103 31 F CA 1.464 59.524 58.000 0.101 0.000 1.248 31 F CB -0.381 38.616 39.000 -0.005 0.000 0.999 31 F HN 0.242 nan 8.300 nan 0.000 0.475 32 E N 0.061 120.233 120.200 -0.046 0.000 2.110 32 E HA -0.239 4.114 4.350 0.005 0.000 0.193 32 E C 1.805 178.335 176.600 -0.116 0.000 0.988 32 E CA 1.568 57.873 56.400 -0.158 0.000 0.804 32 E CB -0.442 29.261 29.700 0.005 0.000 0.745 32 E HN 0.613 nan 8.360 nan 0.000 0.458 33 N N 0.374 119.059 118.700 -0.025 0.000 2.354 33 N HA -0.108 4.635 4.740 0.005 0.000 0.179 33 N C 1.222 176.748 175.510 0.027 0.000 1.021 33 N CA 0.558 53.611 53.050 0.005 0.000 0.887 33 N CB 0.201 38.698 38.487 0.017 0.000 0.974 33 N HN 0.047 nan 8.380 nan 0.000 0.437 34 D N 0.671 121.076 120.400 0.009 0.000 2.149 34 D HA -0.023 4.621 4.640 0.005 0.000 0.201 34 D C 1.937 178.232 176.300 -0.009 0.000 0.972 34 D CA 0.545 54.580 54.000 0.059 0.000 0.835 34 D CB -0.033 40.817 40.800 0.083 0.000 0.966 34 D HN 0.226 nan 8.370 nan 0.000 0.476 35 L N 0.353 121.461 121.223 -0.192 0.000 2.093 35 L HA -0.091 4.253 4.340 0.005 0.000 0.208 35 L C 2.495 179.323 176.870 -0.070 0.000 1.085 35 L CA 0.949 55.663 54.840 -0.209 0.000 0.755 35 L CB -0.237 41.594 42.059 -0.380 0.000 0.904 35 L HN -0.027 nan 8.230 nan 0.000 0.435 36 R N -0.764 119.727 120.500 -0.015 0.000 2.092 36 R HA -0.203 4.140 4.340 0.005 0.000 0.231 36 R C 2.175 178.568 176.300 0.156 0.000 1.119 36 R CA 1.568 57.698 56.100 0.050 0.000 0.970 36 R CB -0.379 29.951 30.300 0.051 0.000 0.864 36 R HN 0.554 nan 8.270 nan 0.000 0.440 37 W N 1.272 122.546 121.300 -0.044 0.000 2.402 37 W HA -0.142 4.521 4.660 0.005 0.000 0.286 37 W C 1.741 178.268 176.519 0.013 0.000 1.221 37 W CA 1.051 58.385 57.345 -0.018 0.000 1.257 37 W CB 0.036 29.477 29.460 -0.032 0.000 1.120 37 W HN 0.117 nan 8.180 nan 0.000 0.551 38 A N 1.139 123.930 122.820 -0.048 0.000 1.855 38 A HA -0.257 4.066 4.320 0.005 0.000 0.215 38 A C 1.966 179.570 177.584 0.033 0.000 1.191 38 A CA 1.992 53.993 52.037 -0.061 0.000 0.613 38 A CB -1.061 17.893 19.000 -0.077 0.000 0.829 38 A HN 0.340 nan 8.150 nan 0.000 0.442 39 K N -0.474 119.938 120.400 0.021 0.000 2.209 39 K HA -0.179 4.145 4.320 0.005 0.000 0.204 39 K C 2.060 178.641 176.600 -0.032 0.000 1.048 39 K CA 1.597 57.895 56.287 0.018 0.000 0.940 39 K CB -0.183 32.317 32.500 0.000 0.000 0.729 39 K HN 0.583 nan 8.250 nan 0.000 0.451 40 Q N 0.032 119.792 119.800 -0.066 0.000 2.291 40 Q HA -0.078 4.266 4.340 0.005 0.000 0.205 40 Q C 0.448 176.329 176.000 -0.198 0.000 0.970 40 Q CA 1.174 56.925 55.803 -0.086 0.000 0.876 40 Q CB 0.164 28.894 28.738 -0.014 0.000 0.935 40 Q HN 0.419 nan 8.270 nan 0.000 0.455 41 N N -1.562 116.959 118.700 -0.298 0.000 2.235 41 N HA 0.135 4.878 4.740 0.005 0.000 0.209 41 N C 0.120 175.485 175.510 -0.243 0.000 1.122 41 N CA 0.566 53.430 53.050 -0.311 0.000 0.845 41 N CB 1.416 39.631 38.487 -0.452 0.000 1.004 41 N HN 0.268 nan 8.380 nan 0.000 0.499 42 G N -0.452 108.244 108.800 -0.173 0.000 2.159 42 G HA2 -0.245 3.719 3.960 0.005 0.000 0.227 42 G HA3 -0.245 3.719 3.960 0.005 0.000 0.227 42 G C -0.255 174.544 174.900 -0.169 0.000 0.986 42 G CA -0.591 44.416 45.100 -0.154 0.000 0.651 42 G HN 0.173 nan 8.290 nan 0.000 0.523 43 F N -0.004 119.935 119.950 -0.019 0.000 2.412 43 F HA 0.596 5.126 4.527 0.005 0.000 0.348 43 F C 1.276 177.081 175.800 0.009 0.000 1.102 43 F CA -0.474 57.511 58.000 -0.026 0.000 1.196 43 F CB 0.974 39.910 39.000 -0.108 0.000 1.144 43 F HN 0.081 nan 8.300 nan 0.000 0.541 44 Y N 2.326 122.669 120.300 0.071 0.000 2.441 44 Y HA 0.577 5.130 4.550 0.005 0.000 0.288 44 Y C 0.479 176.445 175.900 0.111 0.000 1.118 44 Y CA 0.677 58.786 58.100 0.016 0.000 1.215 44 Y CB 0.231 38.610 38.460 -0.135 0.000 1.118 44 Y HN 0.485 nan 8.280 nan 0.000 0.547 45 A N 0.191 123.171 122.820 0.266 0.000 2.569 45 A HA 0.572 4.895 4.320 0.005 0.000 0.290 45 A C -1.920 175.780 177.584 0.193 0.000 1.136 45 A CA -0.712 51.434 52.037 0.181 0.000 0.710 45 A CB 0.873 20.090 19.000 0.362 0.000 1.303 45 A HN 0.210 nan 8.150 nan 0.000 0.413 46 I N 1.587 122.216 120.570 0.097 0.000 2.389 46 I HA 0.503 4.677 4.170 0.005 0.000 0.288 46 I C 0.213 176.347 176.117 0.029 0.000 0.999 46 I CA -0.186 61.165 61.300 0.084 0.000 1.129 46 I CB 1.684 39.784 38.000 0.167 0.000 1.288 46 I HN 0.792 nan 8.210 nan 0.000 0.444 47 T N 5.123 119.650 114.554 -0.045 0.000 2.767 47 T HA 0.568 4.921 4.350 0.005 0.000 0.288 47 T C -0.667 173.907 174.700 -0.209 0.000 0.963 47 T CA -0.533 61.467 62.100 -0.166 0.000 1.019 47 T CB 1.427 70.205 68.868 -0.151 0.000 0.923 47 T HN 0.394 nan 8.240 nan 0.000 0.468 48 V N 2.438 122.108 119.914 -0.406 0.000 2.962 48 V HA 0.468 4.591 4.120 0.005 0.000 0.313 48 V C -1.250 174.346 176.094 -0.830 0.000 1.099 48 V CA -0.979 60.954 62.300 -0.612 0.000 0.971 48 V CB 2.239 33.506 31.823 -0.927 0.000 1.028 48 V HN 1.045 nan 8.190 nan 0.000 0.430 49 D N 4.497 124.426 120.400 -0.786 0.000 2.313 49 D HA 0.319 4.962 4.640 0.005 0.000 0.239 49 D C -1.277 174.376 176.300 -1.078 0.000 1.142 49 D CA 0.244 53.668 54.000 -0.961 0.000 0.847 49 D CB 1.128 41.224 40.800 -1.174 0.000 1.082 49 D HN 0.303 nan 8.370 nan 0.000 0.480 50 F N 2.081 121.643 119.950 -0.647 0.000 2.402 50 F HA 0.295 4.825 4.527 0.005 0.000 0.355 50 F C -0.147 175.427 175.800 -0.377 0.000 1.123 50 F CA -1.214 56.576 58.000 -0.350 0.000 1.021 50 F CB 0.578 39.523 39.000 -0.093 0.000 1.160 50 F HN 0.199 nan 8.300 nan 0.000 0.451 51 W N 3.575 124.992 121.300 0.195 0.000 2.316 51 W HA 0.158 4.821 4.660 0.005 0.000 0.311 51 W C 0.880 177.526 176.519 0.211 0.000 1.217 51 W CA -0.601 56.808 57.345 0.108 0.000 1.199 51 W CB 0.557 30.021 29.460 0.007 0.000 1.202 51 W HN 0.657 nan 8.180 nan 0.000 0.528 52 W N 2.526 123.950 121.300 0.207 0.000 2.350 52 W HA -0.116 4.547 4.660 0.005 0.000 0.289 52 W C 1.874 178.466 176.519 0.121 0.000 1.215 52 W CA 1.961 59.389 57.345 0.138 0.000 1.236 52 W CB -0.904 28.585 29.460 0.048 0.000 1.130 52 W HN 0.510 nan 8.180 nan 0.000 0.541 53 G N -0.313 108.589 108.800 0.170 0.000 2.479 53 G HA2 -0.256 3.707 3.960 0.005 0.000 0.220 53 G HA3 -0.256 3.707 3.960 0.005 0.000 0.220 53 G C 1.182 176.105 174.900 0.038 0.000 1.115 53 G CA 1.369 46.460 45.100 -0.016 0.000 0.757 53 G HN 0.243 nan 8.290 nan 0.000 0.560 54 D N -0.206 120.286 120.400 0.153 0.000 2.431 54 D HA 0.096 4.739 4.640 0.005 0.000 0.235 54 D C 2.507 178.879 176.300 0.121 0.000 0.980 54 D CA 0.204 54.282 54.000 0.129 0.000 0.912 54 D CB -0.104 40.804 40.800 0.180 0.000 1.056 54 D HN 0.264 nan 8.370 nan 0.000 0.494 55 M N 0.103 119.817 119.600 0.190 0.000 2.619 55 M HA 0.021 4.504 4.480 0.005 0.000 0.251 55 M C 0.415 176.800 176.300 0.141 0.000 1.106 55 M CA 0.867 56.220 55.300 0.089 0.000 1.086 55 M CB 0.371 33.091 32.600 0.200 0.000 1.465 55 M HN -0.136 nan 8.290 nan 0.000 0.506 56 E N 0.254 120.578 120.200 0.206 0.000 3.653 56 E HA 0.053 4.406 4.350 0.005 0.000 0.275 56 E C 0.496 177.195 176.600 0.164 0.000 1.139 56 E CA -0.046 56.453 56.400 0.165 0.000 1.227 56 E CB 0.522 30.500 29.700 0.463 0.000 1.277 56 E HN 0.123 nan 8.360 nan 0.000 0.394 57 K N 0.454 120.902 120.400 0.080 0.000 1.991 57 K HA -0.045 4.278 4.320 0.005 0.000 0.207 57 K C 1.306 177.987 176.600 0.135 0.000 1.045 57 K CA 1.104 57.443 56.287 0.087 0.000 0.937 57 K CB 0.189 32.706 32.500 0.029 0.000 0.720 57 K HN 0.195 nan 8.250 nan 0.000 0.438 58 N N -0.070 118.643 118.700 0.021 0.000 2.120 58 N HA -0.065 4.678 4.740 0.005 0.000 0.188 58 N C 0.898 176.335 175.510 -0.122 0.000 1.024 58 N CA 1.400 54.436 53.050 -0.023 0.000 0.852 58 N CB 0.024 38.473 38.487 -0.063 0.000 1.003 58 N HN 0.338 nan 8.380 nan 0.000 0.424 59 G N -0.923 107.655 108.800 -0.369 0.000 2.606 59 G HA2 0.141 4.104 3.960 0.005 0.000 0.300 59 G HA3 0.141 4.104 3.960 0.005 0.000 0.300 59 G C -1.887 172.272 174.900 -1.235 0.000 1.360 59 G CA -0.564 44.032 45.100 -0.839 0.000 0.783 59 G HN -0.067 nan 8.290 nan 0.000 0.484 60 D N 0.669 120.194 120.400 -1.458 0.000 2.382 60 D HA 0.233 4.876 4.640 0.005 0.000 0.259 60 D C 0.814 176.698 176.300 -0.693 0.000 1.224 60 D CA 0.760 53.998 54.000 -1.270 0.000 0.894 60 D CB 0.343 40.587 40.800 -0.926 0.000 1.127 60 D HN 0.472 nan 8.370 nan 0.000 0.487 61 Q N 1.783 121.132 119.800 -0.751 0.000 2.503 61 Q HA -0.251 4.092 4.340 0.005 0.000 0.267 61 Q C -0.530 175.077 176.000 -0.654 0.000 1.030 61 Q CA 0.592 55.890 55.803 -0.841 0.000 1.041 61 Q CB -1.358 27.226 28.738 -0.256 0.000 1.406 61 Q HN 0.702 nan 8.270 nan 0.000 0.524 62 Q N 0.399 119.827 119.800 -0.620 0.000 2.636 62 Q HA 0.347 4.690 4.340 0.005 0.000 0.233 62 Q C -0.771 175.051 176.000 -0.297 0.000 1.143 62 Q CA -0.229 55.386 55.803 -0.313 0.000 0.969 62 Q CB 0.376 28.962 28.738 -0.253 0.000 1.185 62 Q HN 0.075 nan 8.270 nan 0.000 0.546 63 F N 0.953 120.879 119.950 -0.039 0.000 2.384 63 F HA 0.218 4.748 4.527 0.005 0.000 0.338 63 F C 0.590 176.270 175.800 -0.200 0.000 1.103 63 F CA -0.682 57.233 58.000 -0.141 0.000 1.157 63 F CB 0.900 39.870 39.000 -0.050 0.000 1.167 63 F HN 0.230 nan 8.300 nan 0.000 0.529 64 D N 2.661 122.961 120.400 -0.167 0.000 2.402 64 D HA 0.263 4.907 4.640 0.005 0.000 0.252 64 D C -0.782 175.364 176.300 -0.256 0.000 1.294 64 D CA -0.326 53.601 54.000 -0.122 0.000 0.948 64 D CB 0.171 40.956 40.800 -0.026 0.000 1.202 64 D HN 0.249 nan 8.370 nan 0.000 0.561 65 F N 1.484 121.503 119.950 0.116 0.000 2.684 65 F HA 0.108 4.638 4.527 0.005 0.000 0.298 65 F C 2.317 178.103 175.800 -0.022 0.000 1.120 65 F CA -0.206 57.811 58.000 0.028 0.000 1.332 65 F CB 0.163 39.135 39.000 -0.048 0.000 0.986 65 F HN 0.297 nan 8.300 nan 0.000 0.524 66 S N -0.530 115.257 115.700 0.145 0.000 2.370 66 S HA -0.317 4.156 4.470 0.005 0.000 0.226 66 S C 2.043 176.688 174.600 0.074 0.000 1.033 66 S CA 1.312 59.570 58.200 0.097 0.000 1.011 66 S CB -0.996 62.265 63.200 0.101 0.000 0.852 66 S HN 0.517 nan 8.310 nan 0.000 0.457 67 Y N 2.647 122.974 120.300 0.045 0.000 2.220 67 Y HA 0.175 4.728 4.550 0.005 0.000 0.291 67 Y C 2.645 178.561 175.900 0.027 0.000 1.129 67 Y CA 0.760 58.917 58.100 0.095 0.000 1.161 67 Y CB -0.974 37.588 38.460 0.170 0.000 0.997 67 Y HN 0.323 nan 8.280 nan 0.000 0.522 68 A N 0.187 122.851 122.820 -0.261 0.000 1.933 68 A HA -0.247 4.076 4.320 0.005 0.000 0.218 68 A C 2.110 179.419 177.584 -0.458 0.000 1.175 68 A CA 1.981 53.555 52.037 -0.771 0.000 0.628 68 A CB -0.719 17.657 19.000 -1.041 0.000 0.814 68 A HN 0.668 nan 8.150 nan 0.000 0.444 69 Q N -1.368 118.239 119.800 -0.322 0.000 2.046 69 Q HA -0.179 4.164 4.340 0.005 0.000 0.200 69 Q C 2.396 178.097 176.000 -0.498 0.000 0.975 69 Q CA 1.605 57.189 55.803 -0.364 0.000 0.836 69 Q CB -0.155 28.534 28.738 -0.083 0.000 0.896 69 Q HN 0.529 nan 8.270 nan 0.000 0.428 70 R N 0.320 120.580 120.500 -0.400 0.000 2.096 70 R HA -0.148 4.195 4.340 0.005 0.000 0.235 70 R C 1.749 177.591 176.300 -0.764 0.000 1.127 70 R CA 1.302 57.062 56.100 -0.567 0.000 0.968 70 R CB -0.632 29.353 30.300 -0.525 0.000 0.861 70 R HN 0.260 nan 8.270 nan 0.000 0.440 71 F N 0.227 119.736 119.950 -0.734 0.000 2.146 71 F HA 0.058 4.589 4.527 0.005 0.000 0.298 71 F C 1.885 177.533 175.800 -0.253 0.000 1.096 71 F CA 1.438 59.180 58.000 -0.430 0.000 1.275 71 F CB -0.489 38.353 39.000 -0.263 0.000 1.008 71 F HN 0.107 nan 8.300 nan 0.000 0.480 72 A N -0.637 122.107 122.820 -0.126 0.000 2.119 72 A HA -0.114 4.209 4.320 0.005 0.000 0.217 72 A C 1.976 179.319 177.584 -0.401 0.000 1.153 72 A CA 1.195 53.088 52.037 -0.240 0.000 0.692 72 A CB -0.656 18.033 19.000 -0.518 0.000 0.799 72 A HN 0.495 nan 8.150 nan 0.000 0.458 73 Q N 0.307 119.808 119.800 -0.499 0.000 2.049 73 Q HA -0.066 4.277 4.340 0.005 0.000 0.198 73 Q C 2.190 178.082 176.000 -0.179 0.000 0.971 73 Q CA 2.311 57.934 55.803 -0.300 0.000 0.833 73 Q CB -0.537 28.017 28.738 -0.308 0.000 0.896 73 Q HN 0.487 nan 8.270 nan 0.000 0.434 74 S N -0.812 114.761 115.700 -0.211 0.000 2.382 74 S HA -0.092 4.381 4.470 0.005 0.000 0.228 74 S C 1.897 176.477 174.600 -0.034 0.000 1.027 74 S CA 1.082 59.256 58.200 -0.043 0.000 0.991 74 S CB -0.302 63.025 63.200 0.212 0.000 0.823 74 S HN 0.248 nan 8.310 nan 0.000 0.469 75 V N 1.916 121.796 119.914 -0.057 0.000 2.343 75 V HA -0.170 3.953 4.120 0.005 0.000 0.247 75 V C 2.463 178.532 176.094 -0.041 0.000 1.051 75 V CA 1.592 63.861 62.300 -0.051 0.000 1.036 75 V CB -0.440 31.397 31.823 0.024 0.000 0.654 75 V HN 0.413 nan 8.190 nan 0.000 0.451 76 K N 0.009 120.394 120.400 -0.024 0.000 2.097 76 K HA -0.178 4.145 4.320 0.005 0.000 0.205 76 K C 1.986 178.581 176.600 -0.009 0.000 1.050 76 K CA 1.456 57.747 56.287 0.007 0.000 0.938 76 K CB -0.161 32.374 32.500 0.059 0.000 0.718 76 K HN 0.451 nan 8.250 nan 0.000 0.442 77 N N 0.757 119.444 118.700 -0.021 0.000 2.244 77 N HA -0.130 4.613 4.740 0.005 0.000 0.183 77 N C 1.474 176.969 175.510 -0.023 0.000 1.016 77 N CA 1.202 54.242 53.050 -0.016 0.000 0.866 77 N CB -0.199 38.280 38.487 -0.013 0.000 0.980 77 N HN 0.211 nan 8.380 nan 0.000 0.430 78 A N 0.171 122.963 122.820 -0.047 0.000 2.167 78 A HA 0.326 4.650 4.320 0.005 0.000 0.214 78 A C 1.315 178.867 177.584 -0.053 0.000 1.151 78 A CA 0.775 52.773 52.037 -0.065 0.000 0.735 78 A CB -0.502 18.419 19.000 -0.131 0.000 0.802 78 A HN 0.301 nan 8.150 nan 0.000 0.467 79 G N -1.080 107.694 108.800 -0.044 0.000 2.298 79 G HA2 -0.198 3.765 3.960 0.005 0.000 0.287 79 G HA3 -0.198 3.765 3.960 0.005 0.000 0.287 79 G C -0.081 174.778 174.900 -0.068 0.000 1.075 79 G CA 0.718 45.794 45.100 -0.041 0.000 0.960 79 G HN 0.298 nan 8.290 nan 0.000 0.502 80 M N -1.242 118.307 119.600 -0.084 0.000 2.755 80 M HA 0.572 5.055 4.480 0.005 0.000 0.298 80 M C -0.014 176.211 176.300 -0.125 0.000 1.251 80 M CA -0.685 54.540 55.300 -0.125 0.000 0.817 80 M CB 1.963 34.496 32.600 -0.112 0.000 1.760 80 M HN 0.073 nan 8.290 nan 0.000 0.473 81 K N 1.564 121.850 120.400 -0.190 0.000 2.238 81 K HA 0.791 5.114 4.320 0.005 0.000 0.239 81 K C -0.717 175.854 176.600 -0.048 0.000 0.987 81 K CA -0.551 55.648 56.287 -0.146 0.000 0.857 81 K CB 2.248 34.578 32.500 -0.284 0.000 1.154 81 K HN 0.804 nan 8.250 nan 0.000 0.439 82 M N -0.804 118.792 119.600 -0.006 0.000 2.631 82 M HA 0.606 5.089 4.480 0.005 0.000 0.288 82 M C -0.986 175.253 176.300 -0.102 0.000 1.260 82 M CA -0.884 54.425 55.300 0.015 0.000 0.842 82 M CB 1.849 34.532 32.600 0.137 0.000 1.743 82 M HN 0.366 nan 8.290 nan 0.000 0.461 83 I N 2.959 123.409 120.570 -0.200 0.000 2.495 83 I HA 0.387 4.561 4.170 0.005 0.000 0.277 83 I C -2.363 173.508 176.117 -0.410 0.000 1.045 83 I CA -1.820 59.241 61.300 -0.398 0.000 1.135 83 I CB 1.840 39.468 38.000 -0.620 0.000 1.241 83 I HN 0.469 nan 8.210 nan 0.000 0.469 84 P HA 0.212 nan 4.420 nan 0.000 0.271 84 P C -0.642 176.402 177.300 -0.427 0.000 1.216 84 P CA 0.157 63.041 63.100 -0.361 0.000 0.776 84 P CB 1.397 33.116 31.700 0.031 0.000 0.881 85 I N 3.847 124.144 120.570 -0.454 0.000 2.411 85 I HA 0.295 4.468 4.170 0.005 0.000 0.284 85 I C 0.759 176.658 176.117 -0.364 0.000 1.012 85 I CA -0.862 60.243 61.300 -0.325 0.000 1.119 85 I CB 1.384 39.234 38.000 -0.250 0.000 1.261 85 I HN 0.159 nan 8.210 nan 0.000 0.448 86 I N 5.454 125.806 120.570 -0.363 0.000 2.366 86 I HA 0.013 4.186 4.170 0.005 0.000 0.302 86 I C 0.483 176.507 176.117 -0.155 0.000 1.194 86 I CA 0.295 61.397 61.300 -0.331 0.000 1.667 86 I CB -0.303 37.426 38.000 -0.450 0.000 1.501 86 I HN 0.537 nan 8.210 nan 0.000 0.776 87 S N 3.103 118.704 115.700 -0.166 0.000 3.024 87 S HA 0.009 4.482 4.470 0.005 0.000 0.316 87 S C 1.425 176.104 174.600 0.130 0.000 1.197 87 S CA -0.298 57.867 58.200 -0.059 0.000 1.097 87 S CB -0.380 62.516 63.200 -0.507 0.000 1.471 87 S HN 0.698 nan 8.310 nan 0.000 0.543 88 T N -0.056 114.584 114.554 0.143 0.000 3.380 88 T HA 0.041 4.395 4.350 0.005 0.000 0.250 88 T C 0.537 175.499 174.700 0.436 0.000 1.082 88 T CA -0.293 61.918 62.100 0.185 0.000 0.968 88 T CB -0.550 68.051 68.868 -0.446 0.000 1.027 88 T HN 0.756 nan 8.240 nan 0.000 0.575 89 H N -0.904 118.375 119.070 0.349 0.000 2.754 89 H HA 0.535 5.094 4.556 0.005 0.000 0.352 89 H C -0.724 174.799 175.328 0.326 0.000 1.213 89 H CA -1.146 55.099 56.048 0.329 0.000 1.244 89 H CB 1.168 31.097 29.762 0.278 0.000 1.843 89 H HN 0.211 nan 8.280 nan 0.000 0.587 90 Q N 0.489 120.436 119.800 0.244 0.000 2.259 90 Q HA 0.316 4.660 4.340 0.005 0.000 0.249 90 Q C -1.010 174.925 176.000 -0.109 0.000 0.914 90 Q CA -0.637 55.182 55.803 0.026 0.000 0.904 90 Q CB 1.041 29.816 28.738 0.062 0.000 1.213 90 Q HN 0.580 nan 8.270 nan 0.000 0.428 91 c N 4.375 122.669 118.600 -0.509 0.000 2.307 91 c HA 0.664 5.237 4.570 0.005 0.000 0.340 91 c C 1.369 175.234 174.090 -0.374 0.000 1.275 91 c CA 0.842 56.705 56.329 -0.776 0.000 1.811 91 c CB -0.815 40.654 42.510 -1.734 0.000 2.372 91 c HN 1.107 nan 8.230 nan 0.000 0.531 92 G N 4.354 113.042 108.800 -0.186 0.000 2.774 92 G HA2 -0.009 3.954 3.960 0.005 0.000 0.342 92 G HA3 -0.009 3.954 3.960 0.005 0.000 0.342 92 G C 1.373 176.222 174.900 -0.085 0.000 1.185 92 G CA 1.727 46.763 45.100 -0.107 0.000 0.956 92 G HN 2.505 nan 8.290 nan 0.000 0.561 93 G N -1.493 107.243 108.800 -0.106 0.000 2.284 93 G HA2 -0.251 3.712 3.960 0.005 0.000 0.230 93 G HA3 -0.251 3.712 3.960 0.005 0.000 0.230 93 G C 0.198 175.063 174.900 -0.059 0.000 1.021 93 G CA 1.183 46.235 45.100 -0.080 0.000 0.619 93 G HN 1.500 nan 8.290 nan 0.000 0.510 94 N N -0.279 118.392 118.700 -0.048 0.000 2.229 94 N HA 0.486 5.229 4.740 0.005 0.000 0.298 94 N C 0.391 175.882 175.510 -0.032 0.000 1.114 94 N CA -0.160 52.868 53.050 -0.037 0.000 0.776 94 N CB 2.512 40.984 38.487 -0.025 0.000 1.501 94 N HN 0.309 nan 8.380 nan 0.000 0.474 95 V N 1.807 121.703 119.914 -0.029 0.000 3.178 95 V HA -0.172 3.951 4.120 0.005 0.000 0.282 95 V C 1.524 177.606 176.094 -0.020 0.000 1.226 95 V CA 2.039 64.325 62.300 -0.024 0.000 1.314 95 V CB -0.887 30.924 31.823 -0.020 0.000 0.775 95 V HN 1.091 nan 8.190 nan 0.000 0.409 96 G N 3.087 111.874 108.800 -0.021 0.000 2.157 96 G HA2 -0.219 3.744 3.960 0.005 0.000 0.239 96 G HA3 -0.219 3.744 3.960 0.005 0.000 0.239 96 G C -0.171 174.719 174.900 -0.017 0.000 0.982 96 G CA 0.272 45.362 45.100 -0.016 0.000 0.650 96 G HN 0.839 nan 8.290 nan 0.000 0.527 97 D N -0.435 119.950 120.400 -0.025 0.000 2.326 97 D HA 0.524 5.167 4.640 0.005 0.000 0.248 97 D C 0.343 176.621 176.300 -0.037 0.000 1.001 97 D CA -0.730 53.256 54.000 -0.024 0.000 0.961 97 D CB 0.764 41.550 40.800 -0.023 0.000 1.183 97 D HN -0.078 nan 8.370 nan 0.000 0.502 98 D N 0.801 121.184 120.400 -0.028 0.000 2.644 98 D HA 0.126 4.769 4.640 0.005 0.000 0.252 98 D C -0.254 176.004 176.300 -0.070 0.000 1.254 98 D CA 0.291 54.270 54.000 -0.034 0.000 0.884 98 D CB -1.041 39.755 40.800 -0.006 0.000 1.034 98 D HN 0.401 nan 8.370 nan 0.000 0.473 99 c N -1.506 117.026 118.600 -0.112 0.000 2.854 99 c HA 0.442 5.015 4.570 0.005 0.000 0.317 99 c C -1.202 172.763 174.090 -0.209 0.000 1.273 99 c CA -1.341 54.871 56.329 -0.195 0.000 1.203 99 c CB 1.375 43.691 42.510 -0.324 0.000 1.308 99 c HN 0.282 nan 8.230 nan 0.000 0.468 100 N N 0.379 118.922 118.700 -0.261 0.000 2.976 100 N HA 0.380 5.123 4.740 0.005 0.000 0.220 100 N C -1.815 173.533 175.510 -0.271 0.000 1.428 100 N CA -0.011 52.904 53.050 -0.224 0.000 0.748 100 N CB 1.597 39.998 38.487 -0.144 0.000 1.484 100 N HN 0.850 nan 8.380 nan 0.000 0.578 101 V N 3.664 123.339 119.914 -0.398 0.000 2.289 101 V HA 0.415 4.538 4.120 0.005 0.000 0.272 101 V C -2.077 173.857 176.094 -0.266 0.000 1.026 101 V CA -1.395 60.680 62.300 -0.375 0.000 0.807 101 V CB 1.185 32.621 31.823 -0.645 0.000 1.044 101 V HN 0.407 nan 8.190 nan 0.000 0.443 102 P HA 0.185 nan 4.420 nan 0.000 0.271 102 P C 0.092 177.333 177.300 -0.100 0.000 1.238 102 P CA -0.085 62.966 63.100 -0.082 0.000 0.794 102 P CB 0.566 32.236 31.700 -0.051 0.000 0.959 103 I N -2.309 118.209 120.570 -0.086 0.000 2.662 103 I HA 0.392 4.565 4.170 0.005 0.000 0.291 103 I C -2.310 173.494 176.117 -0.521 0.000 1.046 103 I CA -3.005 58.110 61.300 -0.309 0.000 1.361 103 I CB 0.194 38.003 38.000 -0.318 0.000 1.429 103 I HN 0.085 nan 8.210 nan 0.000 0.558 104 P HA -0.026 nan 4.420 nan 0.000 0.257 104 P C 0.814 177.541 177.300 -0.956 0.000 1.189 104 P CA 0.215 62.815 63.100 -0.834 0.000 0.780 104 P CB 0.553 31.637 31.700 -1.027 0.000 0.772 105 S N 3.455 118.911 115.700 -0.408 0.000 2.462 105 S HA -0.186 4.287 4.470 0.005 0.000 0.243 105 S C 1.449 175.965 174.600 -0.139 0.000 1.003 105 S CA 0.588 58.704 58.200 -0.141 0.000 0.970 105 S CB -1.039 62.169 63.200 0.013 0.000 0.762 105 S HN 0.684 nan 8.310 nan 0.000 0.510 106 W N 1.093 122.316 121.300 -0.128 0.000 2.800 106 W HA 0.221 4.885 4.660 0.005 0.000 0.249 106 W C 1.067 177.502 176.519 -0.139 0.000 1.294 106 W CA 0.219 57.504 57.345 -0.100 0.000 1.402 106 W CB -0.818 28.574 29.460 -0.113 0.000 1.126 106 W HN 0.144 nan 8.180 nan 0.000 0.652 107 V N 0.882 120.265 119.914 -0.885 0.000 2.358 107 V HA -0.271 3.853 4.120 0.005 0.000 0.246 107 V C 1.958 177.823 176.094 -0.382 0.000 1.047 107 V CA 2.033 63.841 62.300 -0.819 0.000 1.035 107 V CB -1.119 29.882 31.823 -1.371 0.000 0.658 107 V HN 0.188 nan 8.190 nan 0.000 0.452 108 W N 0.653 121.866 121.300 -0.145 0.000 2.560 108 W HA -0.086 4.578 4.660 0.005 0.000 0.252 108 W C 1.743 178.273 176.519 0.018 0.000 1.242 108 W CA 0.342 57.664 57.345 -0.038 0.000 1.242 108 W CB -0.466 28.963 29.460 -0.052 0.000 1.136 108 W HN 0.312 nan 8.180 nan 0.000 0.625 109 N N -0.146 118.672 118.700 0.197 0.000 2.230 109 N HA -0.037 4.706 4.740 0.005 0.000 0.202 109 N C 1.414 177.004 175.510 0.134 0.000 1.119 109 N CA 0.337 53.486 53.050 0.165 0.000 0.851 109 N CB -0.001 38.575 38.487 0.149 0.000 0.990 109 N HN 0.263 nan 8.380 nan 0.000 0.497 110 Q N 0.558 120.433 119.800 0.124 0.000 2.230 110 Q HA 0.084 4.427 4.340 0.005 0.000 0.202 110 Q C 0.400 176.442 176.000 0.070 0.000 0.963 110 Q CA 1.136 57.000 55.803 0.102 0.000 0.866 110 Q CB 0.368 29.164 28.738 0.097 0.000 0.931 110 Q HN 0.269 nan 8.270 nan 0.000 0.452 111 K N -0.526 119.916 120.400 0.070 0.000 2.350 111 K HA 0.400 4.723 4.320 0.005 0.000 0.241 111 K C 0.764 177.400 176.600 0.061 0.000 0.994 111 K CA -0.343 55.967 56.287 0.038 0.000 0.839 111 K CB 1.886 34.373 32.500 -0.022 0.000 1.244 111 K HN -0.157 nan 8.250 nan 0.000 0.443 112 S N -0.517 115.209 115.700 0.042 0.000 2.497 112 S HA -0.034 4.439 4.470 0.005 0.000 0.218 112 S C 0.489 175.126 174.600 0.062 0.000 1.023 112 S CA 0.035 58.270 58.200 0.059 0.000 0.913 112 S CB -0.101 63.128 63.200 0.050 0.000 0.800 112 S HN 0.711 nan 8.310 nan 0.000 0.505 113 D N 2.641 123.056 120.400 0.025 0.000 2.453 113 D HA 0.182 4.825 4.640 0.005 0.000 0.282 113 D C -0.113 176.160 176.300 -0.045 0.000 1.222 113 D CA -0.305 53.697 54.000 0.002 0.000 1.079 113 D CB -0.035 40.747 40.800 -0.030 0.000 1.128 113 D HN 0.118 nan 8.370 nan 0.000 0.568 114 D N -2.109 118.187 120.400 -0.173 0.000 2.463 114 D HA 0.034 4.677 4.640 0.005 0.000 0.224 114 D C 1.207 177.159 176.300 -0.581 0.000 1.174 114 D CA 0.026 53.705 54.000 -0.534 0.000 0.829 114 D CB -0.293 40.235 40.800 -0.453 0.000 0.993 114 D HN 0.243 nan 8.370 nan 0.000 0.497 115 S N 0.161 115.522 115.700 -0.566 0.000 2.387 115 S HA -0.222 4.251 4.470 0.005 0.000 0.230 115 S C 1.718 176.011 174.600 -0.512 0.000 1.035 115 S CA 0.557 58.203 58.200 -0.923 0.000 1.014 115 S CB -0.445 62.035 63.200 -1.201 0.000 0.836 115 S HN 0.197 nan 8.310 nan 0.000 0.466 116 L N 0.771 121.816 121.223 -0.296 0.000 2.156 116 L HA 0.214 4.557 4.340 0.005 0.000 0.208 116 L C 1.277 178.250 176.870 0.172 0.000 1.095 116 L CA 0.861 55.697 54.840 -0.007 0.000 0.770 116 L CB -0.964 41.253 42.059 0.263 0.000 0.914 116 L HN 0.646 nan 8.230 nan 0.000 0.439 117 Y N -3.779 116.571 120.300 0.083 0.000 2.719 117 Y HA 0.657 5.210 4.550 0.005 0.000 0.335 117 Y C -0.336 175.517 175.900 -0.078 0.000 1.198 117 Y CA -2.238 55.895 58.100 0.054 0.000 1.274 117 Y CB -0.063 38.351 38.460 -0.077 0.000 1.500 117 Y HN -0.245 nan 8.280 nan 0.000 0.616 118 F N -0.154 119.991 119.950 0.325 0.000 2.561 118 F HA 0.627 5.157 4.527 0.005 0.000 0.321 118 F C -0.191 175.772 175.800 0.271 0.000 1.065 118 F CA -1.080 57.059 58.000 0.231 0.000 0.934 118 F CB 2.327 41.448 39.000 0.202 0.000 1.215 118 F HN 0.348 nan 8.300 nan 0.000 0.471 119 K N 1.023 121.684 120.400 0.434 0.000 2.468 119 K HA 0.545 4.868 4.320 0.005 0.000 0.252 119 K C -0.648 176.168 176.600 0.360 0.000 0.932 119 K CA -0.526 55.968 56.287 0.346 0.000 0.794 119 K CB 1.892 34.578 32.500 0.310 0.000 1.241 119 K HN 0.818 nan 8.250 nan 0.000 0.428 120 S N 1.807 117.660 115.700 0.256 0.000 2.694 120 S HA 0.176 4.649 4.470 0.005 0.000 0.278 120 S C 0.938 175.539 174.600 0.000 0.000 1.152 120 S CA -0.347 57.990 58.200 0.228 0.000 1.010 120 S CB 0.917 64.182 63.200 0.108 0.000 1.104 120 S HN 0.717 nan 8.310 nan 0.000 0.547 121 E N 0.468 120.540 120.200 -0.212 0.000 2.118 121 E HA -0.126 4.227 4.350 0.005 0.000 0.195 121 E C 1.597 177.967 176.600 -0.384 0.000 0.992 121 E CA 1.706 57.694 56.400 -0.685 0.000 0.804 121 E CB -0.508 28.991 29.700 -0.335 0.000 0.741 121 E HN 0.890 nan 8.360 nan 0.000 0.458 122 T N -3.362 111.095 114.554 -0.162 0.000 3.122 122 T HA 0.364 4.717 4.350 0.005 0.000 0.250 122 T C 1.312 175.985 174.700 -0.046 0.000 1.067 122 T CA 0.204 62.248 62.100 -0.093 0.000 0.966 122 T CB 0.856 69.694 68.868 -0.050 0.000 1.002 122 T HN 0.285 nan 8.240 nan 0.000 0.542 123 G N 1.182 109.969 108.800 -0.023 0.000 2.159 123 G HA2 -0.224 3.739 3.960 0.005 0.000 0.227 123 G HA3 -0.224 3.739 3.960 0.005 0.000 0.227 123 G C 0.105 175.037 174.900 0.054 0.000 0.986 123 G CA -0.141 44.979 45.100 0.034 0.000 0.651 123 G HN 0.686 nan 8.290 nan 0.000 0.523 124 T N 1.198 115.781 114.554 0.049 0.000 2.888 124 T HA 0.457 4.810 4.350 0.005 0.000 0.301 124 T C 0.638 175.387 174.700 0.082 0.000 1.001 124 T CA -0.017 62.110 62.100 0.045 0.000 1.147 124 T CB 2.370 71.258 68.868 0.034 0.000 0.931 124 T HN 0.430 nan 8.240 nan 0.000 0.541 125 V N 4.454 124.398 119.914 0.050 0.000 2.567 125 V HA 0.382 4.505 4.120 0.005 0.000 0.289 125 V C 0.420 176.544 176.094 0.050 0.000 1.049 125 V CA -0.837 61.507 62.300 0.073 0.000 0.969 125 V CB 1.480 33.261 31.823 -0.069 0.000 0.995 125 V HN 0.836 nan 8.190 nan 0.000 0.471 126 N N 3.373 122.163 118.700 0.150 0.000 2.346 126 N HA 0.402 5.145 4.740 0.005 0.000 0.289 126 N C -0.581 175.051 175.510 0.203 0.000 1.027 126 N CA -0.532 52.591 53.050 0.122 0.000 0.864 126 N CB 1.957 40.495 38.487 0.085 0.000 1.370 126 N HN 0.624 nan 8.380 nan 0.000 0.481 127 K N 2.409 122.853 120.400 0.074 0.000 2.758 127 K HA 0.196 4.519 4.320 0.005 0.000 0.208 127 K C 0.351 177.143 176.600 0.319 0.000 1.091 127 K CA -0.088 56.250 56.287 0.086 0.000 1.059 127 K CB 0.846 33.100 32.500 -0.411 0.000 0.801 127 K HN 0.561 nan 8.250 nan 0.000 0.470 128 E N 0.244 120.616 120.200 0.286 0.000 2.152 128 E HA -0.060 4.293 4.350 0.005 0.000 0.192 128 E C 0.736 177.562 176.600 0.376 0.000 0.983 128 E CA 0.826 57.386 56.400 0.266 0.000 0.818 128 E CB 0.456 30.256 29.700 0.166 0.000 0.758 128 E HN 0.052 nan 8.360 nan 0.000 0.467 129 T N -0.824 114.017 114.554 0.478 0.000 2.812 129 T HA 0.387 4.740 4.350 0.005 0.000 0.294 129 T C -1.664 173.361 174.700 0.543 0.000 1.159 129 T CA -0.845 61.547 62.100 0.486 0.000 1.008 129 T CB 1.027 70.147 68.868 0.421 0.000 1.289 129 T HN -0.175 nan 8.240 nan 0.000 0.514 130 L N 3.553 125.005 121.223 0.381 0.000 2.349 130 L HA 0.438 4.781 4.340 0.005 0.000 0.275 130 L C 0.668 177.571 176.870 0.056 0.000 1.115 130 L CA -0.252 54.711 54.840 0.205 0.000 0.820 130 L CB 0.682 42.823 42.059 0.137 0.000 1.135 130 L HN 0.621 nan 8.230 nan 0.000 0.445 131 N N 6.130 124.710 118.700 -0.201 0.000 2.438 131 N HA 0.030 4.773 4.740 0.005 0.000 0.267 131 N C -1.669 173.633 175.510 -0.346 0.000 1.222 131 N CA -1.143 51.552 53.050 -0.591 0.000 0.930 131 N CB 1.066 39.126 38.487 -0.711 0.000 1.083 131 N HN 0.387 nan 8.380 nan 0.000 0.476 132 P HA -0.191 nan 4.420 nan 0.000 0.222 132 P C 1.455 178.621 177.300 -0.223 0.000 1.142 132 P CA 0.501 63.295 63.100 -0.509 0.000 0.788 132 P CB 0.480 31.701 31.700 -0.798 0.000 0.767 133 L N 0.230 121.371 121.223 -0.135 0.000 2.141 133 L HA 0.053 4.396 4.340 0.005 0.000 0.209 133 L C 1.890 178.842 176.870 0.137 0.000 1.094 133 L CA 1.196 56.063 54.840 0.045 0.000 0.763 133 L CB -1.473 40.677 42.059 0.152 0.000 0.908 133 L HN -0.125 nan 8.230 nan 0.000 0.437 134 A N -1.129 121.685 122.820 -0.011 0.000 3.074 134 A HA 0.184 4.507 4.320 0.005 0.000 0.251 134 A C 1.699 179.248 177.584 -0.058 0.000 1.695 134 A CA 0.553 52.548 52.037 -0.070 0.000 1.343 134 A CB -1.046 17.837 19.000 -0.194 0.000 1.078 134 A HN 0.486 nan 8.150 nan 0.000 0.644 135 S N 0.292 115.986 115.700 -0.009 0.000 2.537 135 S HA -0.169 4.304 4.470 0.005 0.000 0.240 135 S C 1.273 175.853 174.600 -0.034 0.000 0.981 135 S CA 1.062 59.242 58.200 -0.032 0.000 0.948 135 S CB -0.242 62.959 63.200 0.001 0.000 0.759 135 S HN 0.774 nan 8.310 nan 0.000 0.531 136 D N 1.483 121.875 120.400 -0.012 0.000 2.162 136 D HA -0.026 4.617 4.640 0.005 0.000 0.205 136 D C 1.913 178.203 176.300 -0.016 0.000 0.964 136 D CA 0.609 54.606 54.000 -0.004 0.000 0.847 136 D CB -0.711 40.101 40.800 0.019 0.000 0.988 136 D HN 0.393 nan 8.370 nan 0.000 0.480 137 V N 1.265 121.162 119.914 -0.029 0.000 2.427 137 V HA -0.142 3.981 4.120 0.005 0.000 0.248 137 V C 2.727 178.802 176.094 -0.031 0.000 1.051 137 V CA 0.929 63.225 62.300 -0.006 0.000 1.048 137 V CB -0.365 31.446 31.823 -0.019 0.000 0.666 137 V HN 0.179 nan 8.190 nan 0.000 0.456 138 I N -0.264 120.225 120.570 -0.135 0.000 2.286 138 I HA -0.238 3.935 4.170 0.005 0.000 0.248 138 I C 2.698 178.643 176.117 -0.285 0.000 1.115 138 I CA 1.557 62.646 61.300 -0.352 0.000 1.392 138 I CB -0.378 37.363 38.000 -0.431 0.000 1.065 138 I HN 0.237 nan 8.210 nan 0.000 0.418 139 R N 1.290 121.702 120.500 -0.146 0.000 2.090 139 R HA -0.170 4.174 4.340 0.005 0.000 0.228 139 R C 2.324 178.601 176.300 -0.039 0.000 1.110 139 R CA 1.246 57.288 56.100 -0.096 0.000 0.973 139 R CB 0.001 30.270 30.300 -0.052 0.000 0.869 139 R HN 0.225 nan 8.270 nan 0.000 0.440 140 K N 0.366 120.768 120.400 0.003 0.000 1.975 140 K HA -0.134 4.189 4.320 0.005 0.000 0.210 140 K C 1.721 178.383 176.600 0.103 0.000 1.041 140 K CA 1.445 57.766 56.287 0.057 0.000 0.942 140 K CB -0.028 32.521 32.500 0.081 0.000 0.729 140 K HN 0.037 nan 8.250 nan 0.000 0.439 141 E N 0.149 120.450 120.200 0.168 0.000 2.085 141 E HA -0.200 4.153 4.350 0.005 0.000 0.194 141 E C 2.135 178.806 176.600 0.119 0.000 0.994 141 E CA 1.379 57.949 56.400 0.284 0.000 0.801 141 E CB -0.438 29.537 29.700 0.458 0.000 0.743 141 E HN 0.426 nan 8.360 nan 0.000 0.453 142 Y N 0.521 120.621 120.300 -0.332 0.000 2.263 142 Y HA 0.030 4.583 4.550 0.005 0.000 0.292 142 Y C 2.559 178.058 175.900 -0.668 0.000 1.130 142 Y CA 0.818 58.498 58.100 -0.700 0.000 1.179 142 Y CB -1.068 36.896 38.460 -0.826 0.000 0.998 142 Y HN 0.088 nan 8.280 nan 0.000 0.532 143 G N -0.185 108.508 108.800 -0.179 0.000 2.440 143 G HA2 -0.256 3.707 3.960 0.005 0.000 0.218 143 G HA3 -0.256 3.707 3.960 0.005 0.000 0.218 143 G C 1.551 176.447 174.900 -0.007 0.000 1.154 143 G CA 1.162 46.202 45.100 -0.100 0.000 0.767 143 G HN 0.412 nan 8.290 nan 0.000 0.552 144 E N -0.350 119.891 120.200 0.069 0.000 2.028 144 E HA -0.066 4.287 4.350 0.005 0.000 0.191 144 E C 2.410 179.156 176.600 0.243 0.000 0.988 144 E CA 0.735 57.250 56.400 0.191 0.000 0.799 144 E CB -0.255 29.628 29.700 0.305 0.000 0.755 144 E HN 0.289 nan 8.360 nan 0.000 0.447 145 L N 0.677 122.042 121.223 0.237 0.000 2.013 145 L HA -0.247 4.096 4.340 0.005 0.000 0.212 145 L C 2.201 179.245 176.870 0.290 0.000 1.073 145 L CA 1.791 56.796 54.840 0.275 0.000 0.753 145 L CB -0.601 41.407 42.059 -0.084 0.000 0.890 145 L HN 0.172 nan 8.230 nan 0.000 0.432 146 Y N 0.001 120.310 120.300 0.015 0.000 2.224 146 Y HA -0.182 4.371 4.550 0.005 0.000 0.289 146 Y C 2.875 178.736 175.900 -0.065 0.000 1.146 146 Y CA 1.542 59.643 58.100 0.002 0.000 1.182 146 Y CB -1.818 36.532 38.460 -0.182 0.000 0.983 146 Y HN 0.495 nan 8.280 nan 0.000 0.524 147 T N -2.904 111.689 114.554 0.064 0.000 2.978 147 T HA 0.107 4.460 4.350 0.005 0.000 0.262 147 T C 2.127 176.804 174.700 -0.039 0.000 1.063 147 T CA 0.766 62.851 62.100 -0.024 0.000 1.140 147 T CB -0.539 68.312 68.868 -0.028 0.000 0.886 147 T HN 0.174 nan 8.240 nan 0.000 0.470 148 A N 0.651 123.409 122.820 -0.103 0.000 1.969 148 A HA 0.174 4.497 4.320 0.005 0.000 0.218 148 A C 1.965 179.225 177.584 -0.540 0.000 1.169 148 A CA 0.985 52.819 52.037 -0.339 0.000 0.635 148 A CB -1.014 17.446 19.000 -0.900 0.000 0.810 148 A HN 0.529 nan 8.150 nan 0.000 0.445 149 F N 0.857 120.472 119.950 -0.558 0.000 2.163 149 F HA 0.033 4.563 4.527 0.005 0.000 0.297 149 F C 2.485 178.150 175.800 -0.224 0.000 1.094 149 F CA 1.147 58.714 58.000 -0.722 0.000 1.290 149 F CB -0.312 38.582 39.000 -0.177 0.000 1.017 149 F HN 0.236 nan 8.300 nan 0.000 0.483 150 A N 0.472 123.481 122.820 0.316 0.000 1.933 150 A HA -0.099 4.225 4.320 0.005 0.000 0.218 150 A C 2.380 180.000 177.584 0.059 0.000 1.175 150 A CA 1.763 54.111 52.037 0.518 0.000 0.628 150 A CB -1.534 17.768 19.000 0.503 0.000 0.814 150 A HN 0.508 nan 8.150 nan 0.000 0.444 151 A N -0.246 122.507 122.820 -0.112 0.000 1.877 151 A HA 0.184 4.507 4.320 0.005 0.000 0.216 151 A C 2.434 179.888 177.584 -0.218 0.000 1.186 151 A CA 2.017 53.955 52.037 -0.165 0.000 0.620 151 A CB -0.897 18.014 19.000 -0.150 0.000 0.822 151 A HN 1.087 nan 8.150 nan 0.000 0.443 152 A N -1.795 120.811 122.820 -0.358 0.000 2.119 152 A HA 0.161 4.484 4.320 0.005 0.000 0.216 152 A C 1.790 179.202 177.584 -0.286 0.000 1.152 152 A CA 1.244 53.078 52.037 -0.338 0.000 0.708 152 A CB -0.225 18.483 19.000 -0.487 0.000 0.805 152 A HN 0.392 nan 8.150 nan 0.000 0.460 153 M N -0.903 118.505 119.600 -0.319 0.000 2.371 153 M HA 0.167 4.650 4.480 0.005 0.000 0.246 153 M C 1.496 177.870 176.300 0.124 0.000 1.103 153 M CA 0.381 55.613 55.300 -0.112 0.000 1.010 153 M CB -0.530 31.802 32.600 -0.446 0.000 1.457 153 M HN 0.449 nan 8.290 nan 0.000 0.486 154 K N 1.385 121.744 120.400 -0.068 0.000 2.063 154 K HA -0.145 4.178 4.320 0.005 0.000 0.208 154 K C -0.878 175.584 176.600 -0.229 0.000 1.048 154 K CA 1.485 57.632 56.287 -0.234 0.000 0.928 154 K CB -0.699 31.629 32.500 -0.287 0.000 0.713 154 K HN 0.103 nan 8.250 nan 0.000 0.442 155 P HA -0.177 nan 4.420 nan 0.000 0.216 155 P C 0.238 177.206 177.300 -0.554 0.000 1.154 155 P CA 1.409 64.169 63.100 -0.566 0.000 0.865 155 P CB -0.038 31.103 31.700 -0.932 0.000 0.789 156 Y N -0.388 119.898 120.300 -0.024 0.000 2.495 156 Y HA 0.103 4.656 4.550 0.005 0.000 0.293 156 Y C 1.938 177.888 175.900 0.084 0.000 1.186 156 Y CA -0.300 57.805 58.100 0.009 0.000 1.266 156 Y CB -1.139 37.308 38.460 -0.021 0.000 1.101 156 Y HN 0.086 nan 8.280 nan 0.000 0.517 157 K N 0.286 120.800 120.400 0.190 0.000 2.209 157 K HA -0.190 4.133 4.320 0.005 0.000 0.204 157 K C 1.154 177.867 176.600 0.188 0.000 1.048 157 K CA 1.868 58.335 56.287 0.301 0.000 0.940 157 K CB -0.293 32.281 32.500 0.124 0.000 0.729 157 K HN 0.327 nan 8.250 nan 0.000 0.451 158 D N 1.053 121.516 120.400 0.105 0.000 2.363 158 D HA -0.104 4.539 4.640 0.005 0.000 0.220 158 D C 1.605 177.949 176.300 0.074 0.000 0.994 158 D CA 0.465 54.510 54.000 0.075 0.000 0.890 158 D CB 0.309 41.133 40.800 0.040 0.000 0.906 158 D HN 0.202 nan 8.370 nan 0.000 0.530 159 V N 0.500 120.473 119.914 0.099 0.000 3.644 159 V HA 0.119 4.242 4.120 0.005 0.000 0.267 159 V C 0.473 176.597 176.094 0.050 0.000 1.277 159 V CA -0.197 62.145 62.300 0.070 0.000 1.096 159 V CB 0.066 31.950 31.823 0.103 0.000 0.828 159 V HN 0.042 nan 8.190 nan 0.000 0.446 160 I N 1.405 122.008 120.570 0.056 0.000 2.363 160 I HA 0.262 4.435 4.170 0.005 0.000 0.292 160 I C 1.354 177.455 176.117 -0.027 0.000 1.075 160 I CA 0.624 61.906 61.300 -0.031 0.000 1.333 160 I CB 0.412 38.338 38.000 -0.124 0.000 1.415 160 I HN 0.195 nan 8.210 nan 0.000 0.502 161 A N 7.581 130.376 122.820 -0.042 0.000 1.943 161 A HA 0.104 4.427 4.320 0.005 0.000 0.213 161 A C 0.893 178.439 177.584 -0.064 0.000 1.181 161 A CA 0.907 52.959 52.037 0.026 0.000 0.653 161 A CB 0.324 19.421 19.000 0.163 0.000 0.833 161 A HN 0.728 nan 8.150 nan 0.000 0.451 162 K N -2.134 118.131 120.400 -0.226 0.000 2.556 162 K HA 0.714 5.037 4.320 0.005 0.000 0.289 162 K C -1.805 174.507 176.600 -0.480 0.000 1.040 162 K CA -0.642 55.455 56.287 -0.317 0.000 0.894 162 K CB 1.462 33.716 32.500 -0.410 0.000 1.547 162 K HN 0.075 nan 8.250 nan 0.000 0.417 163 I N 1.441 121.717 120.570 -0.491 0.000 2.569 163 I HA 0.357 4.530 4.170 0.005 0.000 0.290 163 I C -1.490 174.430 176.117 -0.329 0.000 1.088 163 I CA -0.808 60.160 61.300 -0.554 0.000 1.047 163 I CB 1.350 38.903 38.000 -0.746 0.000 1.237 163 I HN 0.397 nan 8.210 nan 0.000 0.421 164 Y N 5.594 125.690 120.300 -0.340 0.000 2.487 164 Y HA 0.665 5.218 4.550 0.005 0.000 0.337 164 Y C -0.436 175.305 175.900 -0.264 0.000 1.076 164 Y CA -1.238 56.715 58.100 -0.244 0.000 1.115 164 Y CB 1.578 39.913 38.460 -0.209 0.000 1.235 164 Y HN 0.188 nan 8.280 nan 0.000 0.468 165 L N 0.875 122.109 121.223 0.017 0.000 2.323 165 L HA 0.519 4.862 4.340 0.005 0.000 0.265 165 L C 0.012 176.901 176.870 0.031 0.000 1.012 165 L CA -0.967 53.859 54.840 -0.023 0.000 0.820 165 L CB 1.916 43.981 42.059 0.011 0.000 1.334 165 L HN 0.578 nan 8.230 nan 0.000 0.427 166 S N -0.352 115.395 115.700 0.079 0.000 2.462 166 S HA 0.671 5.144 4.470 0.005 0.000 0.294 166 S C 0.551 175.260 174.600 0.181 0.000 1.144 166 S CA -0.037 58.234 58.200 0.118 0.000 1.088 166 S CB 1.088 64.418 63.200 0.216 0.000 1.009 166 S HN 0.808 nan 8.310 nan 0.000 0.484 167 G N 2.222 111.114 108.800 0.153 0.000 3.651 167 G HA2 0.596 4.559 3.960 0.005 0.000 0.279 167 G HA3 0.596 4.559 3.960 0.005 0.000 0.279 167 G C 0.495 175.549 174.900 0.258 0.000 1.024 167 G CA 0.102 45.337 45.100 0.224 0.000 0.813 167 G HN 1.268 nan 8.290 nan 0.000 0.518 168 G N -0.378 108.530 108.800 0.180 0.000 2.367 168 G HA2 0.373 4.337 3.960 0.005 0.000 0.272 168 G HA3 0.373 4.337 3.960 0.005 0.000 0.272 168 G C -3.402 171.512 174.900 0.023 0.000 1.271 168 G CA -0.736 44.437 45.100 0.121 0.000 0.893 168 G HN -0.018 nan 8.290 nan 0.000 0.485 169 P HA 0.425 nan 4.420 nan 0.000 0.268 169 P C 0.603 177.798 177.300 -0.174 0.000 1.204 169 P CA 1.749 64.813 63.100 -0.060 0.000 0.768 169 P CB 1.318 32.941 31.700 -0.129 0.000 0.842 170 A N 3.441 126.134 122.820 -0.211 0.000 2.829 170 A HA -0.094 4.230 4.320 0.005 0.000 0.267 170 A C 1.496 178.810 177.584 -0.450 0.000 1.370 170 A CA 1.423 53.330 52.037 -0.216 0.000 0.900 170 A CB -2.473 16.513 19.000 -0.023 0.000 1.044 170 A HN 1.073 nan 8.150 nan 0.000 0.691 171 G N -2.135 106.141 108.800 -0.873 0.000 2.148 171 G HA2 -0.213 3.750 3.960 0.005 0.000 0.254 171 G HA3 -0.213 3.750 3.960 0.005 0.000 0.254 171 G C -0.252 174.563 174.900 -0.141 0.000 0.981 171 G CA 0.936 45.775 45.100 -0.434 0.000 0.670 171 G HN 1.259 nan 8.290 nan 0.000 0.528 172 E N -0.757 119.384 120.200 -0.098 0.000 2.191 172 E HA 0.551 4.904 4.350 0.005 0.000 0.274 172 E C -0.118 176.522 176.600 0.066 0.000 0.948 172 E CA -1.109 55.303 56.400 0.021 0.000 0.802 172 E CB 1.978 31.708 29.700 0.050 0.000 1.137 172 E HN 0.201 nan 8.360 nan 0.000 0.397 173 L N 5.029 126.350 121.223 0.165 0.000 2.454 173 L HA 0.213 4.556 4.340 0.005 0.000 0.284 173 L C -0.270 176.680 176.870 0.133 0.000 1.139 173 L CA 0.710 55.655 54.840 0.175 0.000 0.911 173 L CB -0.744 41.488 42.059 0.289 0.000 1.262 173 L HN 0.610 nan 8.230 nan 0.000 0.453 174 R N 2.019 122.453 120.500 -0.110 0.000 2.944 174 R HA 0.380 4.723 4.340 0.005 0.000 0.270 174 R C -1.480 174.524 176.300 -0.494 0.000 0.989 174 R CA -1.036 54.852 56.100 -0.353 0.000 0.853 174 R CB 0.372 30.490 30.300 -0.303 0.000 1.430 174 R HN 0.163 nan 8.270 nan 0.000 0.450 175 Y N 0.081 120.182 120.300 -0.332 0.000 2.519 175 Y HA 0.451 5.004 4.550 0.005 0.000 0.324 175 Y C -1.755 173.863 175.900 -0.469 0.000 1.214 175 Y CA -2.373 55.494 58.100 -0.388 0.000 1.260 175 Y CB 1.208 39.498 38.460 -0.284 0.000 1.311 175 Y HN 0.397 nan 8.280 nan 0.000 0.505 176 P HA 0.058 nan 4.420 nan 0.000 0.220 176 P C -0.039 177.107 177.300 -0.257 0.000 1.806 176 P CA 0.103 62.953 63.100 -0.417 0.000 0.976 176 P CB -0.067 31.337 31.700 -0.493 0.000 1.952 177 S N 0.144 115.729 115.700 -0.192 0.000 2.501 177 S HA -0.028 4.445 4.470 0.005 0.000 0.220 177 S C 0.594 175.253 174.600 0.098 0.000 0.997 177 S CA -0.025 58.153 58.200 -0.037 0.000 0.919 177 S CB -0.906 62.291 63.200 -0.005 0.000 0.778 177 S HN 0.373 nan 8.310 nan 0.000 0.523 178 Y N 1.702 122.033 120.300 0.053 0.000 2.338 178 Y HA 0.778 5.331 4.550 0.005 0.000 0.328 178 Y C -0.478 175.473 175.900 0.086 0.000 0.965 178 Y CA -1.041 57.135 58.100 0.126 0.000 1.208 178 Y CB 0.739 39.385 38.460 0.311 0.000 1.132 178 Y HN 0.128 nan 8.280 nan 0.000 0.469 179 T N -1.073 113.573 114.554 0.152 0.000 2.932 179 T HA 0.257 4.610 4.350 0.005 0.000 0.318 179 T C 0.300 175.043 174.700 0.071 0.000 1.265 179 T CA -0.726 61.419 62.100 0.075 0.000 1.036 179 T CB 1.501 70.375 68.868 0.010 0.000 1.209 179 T HN 0.483 nan 8.240 nan 0.000 0.484 180 T N 1.333 115.918 114.554 0.051 0.000 2.821 180 T HA -0.071 4.283 4.350 0.005 0.000 0.267 180 T C 2.164 176.876 174.700 0.021 0.000 1.046 180 T CA 1.811 63.931 62.100 0.034 0.000 1.139 180 T CB -0.448 68.433 68.868 0.023 0.000 0.871 180 T HN 0.689 nan 8.240 nan 0.000 0.454 181 S N 1.202 116.910 115.700 0.013 0.000 2.419 181 S HA -0.117 4.356 4.470 0.005 0.000 0.233 181 S C 1.721 176.326 174.600 0.008 0.000 1.016 181 S CA 1.105 59.308 58.200 0.004 0.000 0.974 181 S CB -0.244 62.953 63.200 -0.005 0.000 0.786 181 S HN 0.477 nan 8.310 nan 0.000 0.492 182 D N -0.111 120.300 120.400 0.018 0.000 2.360 182 D HA 0.182 4.826 4.640 0.005 0.000 0.210 182 D C 1.174 177.489 176.300 0.025 0.000 1.047 182 D CA 0.678 54.690 54.000 0.021 0.000 0.854 182 D CB -0.051 40.765 40.800 0.027 0.000 0.936 182 D HN 0.357 nan 8.370 nan 0.000 0.514 183 G N 0.326 109.143 108.800 0.029 0.000 2.160 183 G HA2 -0.265 3.698 3.960 0.005 0.000 0.244 183 G HA3 -0.265 3.698 3.960 0.005 0.000 0.244 183 G C 0.825 175.751 174.900 0.043 0.000 1.022 183 G CA 0.863 45.980 45.100 0.028 0.000 0.741 183 G HN 0.458 nan 8.290 nan 0.000 0.508 184 T N -2.077 112.520 114.554 0.072 0.000 3.132 184 T HA 0.565 4.918 4.350 0.005 0.000 0.274 184 T C 1.371 176.182 174.700 0.184 0.000 1.011 184 T CA 0.796 62.968 62.100 0.120 0.000 0.899 184 T CB 1.025 69.972 68.868 0.132 0.000 1.089 184 T HN 1.386 nan 8.240 nan 0.000 0.543 185 G N 1.087 109.964 108.800 0.128 0.000 2.559 185 G HA2 0.313 4.276 3.960 0.005 0.000 0.235 185 G HA3 0.313 4.276 3.960 0.005 0.000 0.235 185 G C -0.379 174.526 174.900 0.009 0.000 1.266 185 G CA -0.655 44.518 45.100 0.122 0.000 0.847 185 G HN 0.524 nan 8.290 nan 0.000 0.583 186 Y N 2.844 122.955 120.300 -0.315 0.000 2.811 186 Y HA 0.223 4.776 4.550 0.005 0.000 0.334 186 Y C -1.051 174.589 175.900 -0.433 0.000 1.247 186 Y CA -0.996 56.629 58.100 -0.791 0.000 1.526 186 Y CB 1.044 38.743 38.460 -1.268 0.000 1.284 186 Y HN 0.357 nan 8.280 nan 0.000 0.586 187 P HA 0.146 nan 4.420 nan 0.000 0.262 187 P C -0.907 176.221 177.300 -0.286 0.000 1.651 187 P CA -0.158 62.228 63.100 -1.190 0.000 1.119 187 P CB -0.015 30.812 31.700 -1.455 0.000 1.552 188 S N 0.561 116.194 115.700 -0.112 0.000 2.624 188 S HA 0.408 4.881 4.470 0.005 0.000 0.263 188 S C 0.563 175.279 174.600 0.194 0.000 1.287 188 S CA -0.812 57.416 58.200 0.046 0.000 0.990 188 S CB 0.757 63.968 63.200 0.018 0.000 0.950 188 S HN 0.276 nan 8.310 nan 0.000 0.561 189 R N 0.069 120.642 120.500 0.121 0.000 2.594 189 R HA 0.558 4.901 4.340 0.005 0.000 0.272 189 R C 0.622 176.967 176.300 0.074 0.000 1.074 189 R CA -0.381 55.768 56.100 0.081 0.000 1.105 189 R CB -0.304 30.020 30.300 0.040 0.000 1.008 189 R HN 0.717 nan 8.270 nan 0.000 0.472 190 G N 1.328 110.140 108.800 0.020 0.000 2.588 190 G HA2 0.271 4.235 3.960 0.005 0.000 0.281 190 G HA3 0.271 4.235 3.960 0.005 0.000 0.281 190 G C -0.830 174.012 174.900 -0.096 0.000 1.236 190 G CA -0.917 44.191 45.100 0.014 0.000 0.969 190 G HN 0.525 nan 8.290 nan 0.000 0.504 191 K N -0.888 119.457 120.400 -0.091 0.000 2.267 191 K HA 0.400 4.723 4.320 0.005 0.000 0.246 191 K C -1.186 175.338 176.600 -0.127 0.000 0.954 191 K CA -0.536 55.706 56.287 -0.075 0.000 0.824 191 K CB 1.988 34.497 32.500 0.016 0.000 1.167 191 K HN 0.304 nan 8.250 nan 0.000 0.431 192 F N 1.660 121.677 119.950 0.111 0.000 2.429 192 F HA 0.062 4.592 4.527 0.005 0.000 0.348 192 F C 1.282 177.238 175.800 0.260 0.000 1.109 192 F CA 0.066 58.135 58.000 0.116 0.000 1.232 192 F CB 0.812 39.805 39.000 -0.011 0.000 1.157 192 F HN 0.221 nan 8.300 nan 0.000 0.564 193 Q N 3.150 123.153 119.800 0.338 0.000 2.465 193 Q HA 0.343 4.686 4.340 0.005 0.000 0.361 193 Q C 0.135 176.314 176.000 0.298 0.000 0.957 193 Q CA -0.086 55.906 55.803 0.316 0.000 1.065 193 Q CB 0.942 29.803 28.738 0.206 0.000 1.274 193 Q HN 0.675 nan 8.270 nan 0.000 0.421 194 A N -0.125 122.799 122.820 0.174 0.000 2.701 194 A HA 0.306 4.629 4.320 0.005 0.000 0.297 194 A C -0.139 177.271 177.584 -0.290 0.000 1.197 194 A CA -0.282 51.756 52.037 0.001 0.000 0.963 194 A CB 0.014 19.060 19.000 0.077 0.000 1.175 194 A HN 0.266 nan 8.150 nan 0.000 0.531 195 Y N 0.681 121.092 120.300 0.185 0.000 2.607 195 Y HA 0.144 4.698 4.550 0.005 0.000 0.266 195 Y C 1.257 177.235 175.900 0.131 0.000 1.178 195 Y CA 0.071 58.251 58.100 0.134 0.000 1.226 195 Y CB 0.095 38.616 38.460 0.101 0.000 1.144 195 Y HN 0.350 nan 8.280 nan 0.000 0.528 196 T N -2.594 112.087 114.554 0.210 0.000 2.899 196 T HA 0.069 4.422 4.350 0.005 0.000 0.295 196 T C 1.183 175.972 174.700 0.149 0.000 1.033 196 T CA -0.619 61.571 62.100 0.150 0.000 1.084 196 T CB 1.354 70.249 68.868 0.044 0.000 0.979 196 T HN 0.109 nan 8.240 nan 0.000 0.532 197 E N 0.453 120.734 120.200 0.136 0.000 2.171 197 E HA -0.136 4.217 4.350 0.005 0.000 0.197 197 E C 1.389 178.085 176.600 0.160 0.000 0.997 197 E CA 1.069 57.550 56.400 0.135 0.000 0.810 197 E CB -0.417 29.358 29.700 0.124 0.000 0.738 197 E HN 0.798 nan 8.360 nan 0.000 0.467 198 F N 1.015 120.976 119.950 0.019 0.000 2.186 198 F HA -0.086 4.444 4.527 0.005 0.000 0.299 198 F C 2.247 178.102 175.800 0.090 0.000 1.090 198 F CA 1.246 59.264 58.000 0.031 0.000 1.307 198 F CB -0.201 38.785 39.000 -0.023 0.000 1.019 198 F HN -0.010 nan 8.300 nan 0.000 0.489 199 A N 0.090 123.028 122.820 0.196 0.000 1.897 199 A HA -0.147 4.177 4.320 0.005 0.000 0.215 199 A C 2.235 179.913 177.584 0.156 0.000 1.181 199 A CA 1.480 53.667 52.037 0.250 0.000 0.620 199 A CB -0.600 18.596 19.000 0.327 0.000 0.821 199 A HN 0.373 nan 8.150 nan 0.000 0.443 200 K N -0.178 120.267 120.400 0.074 0.000 2.044 200 K HA -0.179 4.144 4.320 0.005 0.000 0.210 200 K C 2.467 179.071 176.600 0.008 0.000 1.049 200 K CA 1.638 57.942 56.287 0.027 0.000 0.927 200 K CB -0.274 32.260 32.500 0.056 0.000 0.713 200 K HN 0.479 nan 8.250 nan 0.000 0.443 201 S N 0.925 116.613 115.700 -0.021 0.000 2.348 201 S HA -0.132 4.341 4.470 0.005 0.000 0.221 201 S C 1.772 176.313 174.600 -0.098 0.000 1.033 201 S CA 1.274 59.433 58.200 -0.068 0.000 1.010 201 S CB -0.008 63.125 63.200 -0.113 0.000 0.891 201 S HN 0.121 nan 8.310 nan 0.000 0.442 202 K N 0.563 120.887 120.400 -0.127 0.000 2.209 202 K HA -0.020 4.303 4.320 0.005 0.000 0.204 202 K C 1.712 178.329 176.600 0.028 0.000 1.048 202 K CA 0.773 57.054 56.287 -0.009 0.000 0.940 202 K CB -0.847 31.706 32.500 0.088 0.000 0.729 202 K HN 0.547 nan 8.250 nan 0.000 0.451 203 F N 2.357 122.017 119.950 -0.483 0.000 2.074 203 F HA -0.068 4.462 4.527 0.005 0.000 0.293 203 F C 2.541 178.167 175.800 -0.290 0.000 1.116 203 F CA 1.228 58.605 58.000 -1.038 0.000 1.212 203 F CB -0.439 37.776 39.000 -1.310 0.000 0.998 203 F HN -0.082 nan 8.300 nan 0.000 0.471 204 R N -0.024 120.314 120.500 -0.270 0.000 2.139 204 R HA -0.181 4.162 4.340 0.005 0.000 0.243 204 R C 1.908 178.114 176.300 -0.156 0.000 1.145 204 R CA 1.734 57.698 56.100 -0.227 0.000 0.976 204 R CB -0.462 29.782 30.300 -0.093 0.000 0.866 204 R HN 0.350 nan 8.270 nan 0.000 0.449 205 L N -0.737 120.435 121.223 -0.085 0.000 2.240 205 L HA -0.045 4.298 4.340 0.005 0.000 0.211 205 L C 1.805 178.664 176.870 -0.018 0.000 1.106 205 L CA 1.270 56.082 54.840 -0.047 0.000 0.793 205 L CB -0.791 41.256 42.059 -0.019 0.000 0.927 205 L HN 0.334 nan 8.230 nan 0.000 0.446 206 W N -0.768 120.432 121.300 -0.166 0.000 2.444 206 W HA -0.110 4.553 4.660 0.005 0.000 0.308 206 W C 2.316 178.727 176.519 -0.180 0.000 1.183 206 W CA 1.316 58.596 57.345 -0.108 0.000 1.340 206 W CB -0.185 29.265 29.460 -0.016 0.000 1.138 206 W HN -0.154 nan 8.180 nan 0.000 0.510 207 V N 1.059 120.936 119.914 -0.061 0.000 2.282 207 V HA -0.331 3.793 4.120 0.005 0.000 0.249 207 V C 2.302 178.236 176.094 -0.268 0.000 1.057 207 V CA 1.767 63.957 62.300 -0.183 0.000 1.032 207 V CB -1.132 30.544 31.823 -0.246 0.000 0.645 207 V HN 0.167 nan 8.190 nan 0.000 0.447 208 L N 0.500 121.592 121.223 -0.220 0.000 2.191 208 L HA -0.133 4.211 4.340 0.005 0.000 0.212 208 L C 2.199 178.940 176.870 -0.215 0.000 1.103 208 L CA 1.709 56.441 54.840 -0.181 0.000 0.769 208 L CB -1.688 40.287 42.059 -0.140 0.000 0.908 208 L HN 0.501 nan 8.230 nan 0.000 0.438 209 N N -0.321 118.208 118.700 -0.286 0.000 2.250 209 N HA -0.189 4.554 4.740 0.005 0.000 0.181 209 N C 1.919 177.182 175.510 -0.412 0.000 1.017 209 N CA 0.747 53.621 53.050 -0.294 0.000 0.866 209 N CB 0.296 38.612 38.487 -0.284 0.000 0.985 209 N HN 0.338 nan 8.380 nan 0.000 0.429 210 K N -0.476 119.532 120.400 -0.654 0.000 2.025 210 K HA -0.136 4.187 4.320 0.005 0.000 0.207 210 K C 1.462 177.594 176.600 -0.781 0.000 1.049 210 K CA 1.287 57.065 56.287 -0.848 0.000 0.933 210 K CB -0.049 31.675 32.500 -1.293 0.000 0.714 210 K HN 0.160 nan 8.250 nan 0.000 0.438 211 Y N -1.066 119.065 120.300 -0.281 0.000 2.397 211 Y HA 0.158 4.711 4.550 0.005 0.000 0.292 211 Y C 1.891 177.678 175.900 -0.189 0.000 1.115 211 Y CA 0.730 58.690 58.100 -0.232 0.000 1.208 211 Y CB 0.287 38.567 38.460 -0.300 0.000 1.046 211 Y HN 0.425 nan 8.280 nan 0.000 0.552 212 G N -0.401 108.351 108.800 -0.081 0.000 2.659 212 G HA2 -0.265 3.698 3.960 0.005 0.000 0.212 212 G HA3 -0.265 3.698 3.960 0.005 0.000 0.212 212 G C 0.358 175.214 174.900 -0.073 0.000 1.226 212 G CA 0.233 45.284 45.100 -0.081 0.000 0.739 212 G HN 0.667 nan 8.290 nan 0.000 0.528 213 S N -0.361 115.299 115.700 -0.066 0.000 2.595 213 S HA 0.703 5.176 4.470 0.005 0.000 0.281 213 S C 0.748 175.278 174.600 -0.116 0.000 1.117 213 S CA 0.253 58.404 58.200 -0.082 0.000 0.873 213 S CB 2.207 65.366 63.200 -0.069 0.000 1.108 213 S HN 1.398 nan 8.310 nan 0.000 0.477 214 L N 2.147 123.298 121.223 -0.119 0.000 2.043 214 L HA -0.093 4.250 4.340 0.005 0.000 0.212 214 L C 2.169 178.942 176.870 -0.162 0.000 1.075 214 L CA 2.635 57.385 54.840 -0.150 0.000 0.752 214 L CB -1.248 40.746 42.059 -0.108 0.000 0.891 214 L HN 0.970 nan 8.230 nan 0.000 0.432 215 N N -0.528 118.101 118.700 -0.119 0.000 2.104 215 N HA -0.248 4.495 4.740 0.005 0.000 0.190 215 N C 1.867 177.290 175.510 -0.145 0.000 1.024 215 N CA 1.692 54.675 53.050 -0.110 0.000 0.853 215 N CB -0.248 38.193 38.487 -0.077 0.000 1.008 215 N HN 0.392 nan 8.380 nan 0.000 0.424 216 E N -0.219 119.893 120.200 -0.148 0.000 2.150 216 E HA -0.059 4.294 4.350 0.005 0.000 0.193 216 E C 1.940 178.306 176.600 -0.391 0.000 0.985 216 E CA 0.366 56.664 56.400 -0.170 0.000 0.814 216 E CB -0.097 29.567 29.700 -0.059 0.000 0.752 216 E HN 0.254 nan 8.360 nan 0.000 0.466 217 V N 2.125 121.758 119.914 -0.468 0.000 2.244 217 V HA -0.252 3.871 4.120 0.005 0.000 0.244 217 V C 2.012 177.697 176.094 -0.682 0.000 1.042 217 V CA 1.697 63.474 62.300 -0.871 0.000 1.006 217 V CB -0.565 30.794 31.823 -0.773 0.000 0.641 217 V HN 0.234 nan 8.190 nan 0.000 0.446 218 N N 0.077 118.561 118.700 -0.359 0.000 2.258 218 N HA -0.214 4.529 4.740 0.005 0.000 0.187 218 N C 1.799 177.221 175.510 -0.147 0.000 1.012 218 N CA 1.495 54.440 53.050 -0.175 0.000 0.870 218 N CB -0.249 38.175 38.487 -0.105 0.000 0.977 218 N HN 0.535 nan 8.380 nan 0.000 0.434 219 K N 0.783 121.063 120.400 -0.200 0.000 2.007 219 K HA 0.061 4.384 4.320 0.005 0.000 0.206 219 K C 1.985 178.499 176.600 -0.142 0.000 1.047 219 K CA 1.074 57.279 56.287 -0.136 0.000 0.937 219 K CB -0.051 32.377 32.500 -0.120 0.000 0.718 219 K HN 0.055 nan 8.250 nan 0.000 0.438 220 A N 0.090 122.735 122.820 -0.292 0.000 1.969 220 A HA -0.119 4.204 4.320 0.005 0.000 0.218 220 A C 1.366 178.956 177.584 0.009 0.000 1.169 220 A CA 0.990 52.889 52.037 -0.230 0.000 0.635 220 A CB -0.617 18.023 19.000 -0.601 0.000 0.810 220 A HN 0.505 nan 8.150 nan 0.000 0.445 221 W N -0.856 120.331 121.300 -0.189 0.000 3.139 221 W HA 0.357 5.020 4.660 0.005 0.000 0.260 221 W C 1.512 178.000 176.519 -0.050 0.000 1.312 221 W CA 0.042 57.349 57.345 -0.064 0.000 1.606 221 W CB -1.000 28.445 29.460 -0.026 0.000 1.118 221 W HN 0.570 nan 8.180 nan 0.000 0.675 222 G N 1.211 110.083 108.800 0.121 0.000 2.273 222 G HA2 -0.286 3.677 3.960 0.005 0.000 0.280 222 G HA3 -0.286 3.677 3.960 0.005 0.000 0.280 222 G C 0.395 175.327 174.900 0.054 0.000 1.047 222 G CA 0.941 46.077 45.100 0.059 0.000 0.869 222 G HN 0.266 nan 8.290 nan 0.000 0.502 223 T N -1.664 112.933 114.554 0.072 0.000 2.797 223 T HA 0.732 5.085 4.350 0.005 0.000 0.267 223 T C 0.257 174.966 174.700 0.015 0.000 0.986 223 T CA -0.087 62.045 62.100 0.054 0.000 0.999 223 T CB 1.084 70.035 68.868 0.138 0.000 1.508 223 T HN 0.168 nan 8.240 nan 0.000 0.595 224 K N 1.010 121.415 120.400 0.008 0.000 3.439 224 K HA 0.402 4.725 4.320 0.005 0.000 0.170 224 K C -1.390 175.205 176.600 -0.008 0.000 1.035 224 K CA -0.261 56.021 56.287 -0.009 0.000 0.794 224 K CB -0.069 32.425 32.500 -0.011 0.000 0.795 224 K HN 0.245 nan 8.250 nan 0.000 0.519 225 L N 1.674 122.895 121.223 -0.003 0.000 2.490 225 L HA 0.118 4.461 4.340 0.005 0.000 0.274 225 L C 1.420 178.280 176.870 -0.017 0.000 1.201 225 L CA 0.755 55.593 54.840 -0.002 0.000 0.869 225 L CB 0.182 42.246 42.059 0.008 0.000 1.123 225 L HN 0.364 nan 8.230 nan 0.000 0.484 226 I N 0.221 120.784 120.570 -0.012 0.000 2.188 226 I HA -0.098 4.075 4.170 0.005 0.000 0.237 226 I C 1.152 177.257 176.117 -0.019 0.000 1.073 226 I CA 0.971 62.262 61.300 -0.015 0.000 1.359 226 I CB -0.284 37.711 38.000 -0.009 0.000 1.083 226 I HN 0.765 nan 8.210 nan 0.000 0.412 227 S N -0.374 115.318 115.700 -0.015 0.000 2.806 227 S HA 0.381 4.854 4.470 0.005 0.000 0.315 227 S C 0.384 174.971 174.600 -0.022 0.000 1.127 227 S CA -0.680 57.509 58.200 -0.018 0.000 0.918 227 S CB 1.719 64.913 63.200 -0.010 0.000 1.240 227 S HN 0.064 nan 8.310 nan 0.000 0.552 228 E N 0.085 120.269 120.200 -0.027 0.000 2.216 228 E HA 0.163 4.516 4.350 0.005 0.000 0.192 228 E C 1.410 178.003 176.600 -0.012 0.000 0.988 228 E CA 0.335 56.714 56.400 -0.035 0.000 0.834 228 E CB -0.266 29.408 29.700 -0.044 0.000 0.772 228 E HN 0.413 nan 8.360 nan 0.000 0.479 229 L N 0.076 121.299 121.223 0.000 0.000 2.549 229 L HA 0.034 4.377 4.340 0.005 0.000 0.229 229 L C 1.768 178.657 176.870 0.032 0.000 1.158 229 L CA 1.062 55.912 54.840 0.016 0.000 0.842 229 L CB -1.360 40.709 42.059 0.016 0.000 0.952 229 L HN 0.099 nan 8.230 nan 0.000 0.452 230 A N -0.774 122.064 122.820 0.031 0.000 2.218 230 A HA 0.120 4.443 4.320 0.005 0.000 0.209 230 A C 1.215 178.855 177.584 0.093 0.000 1.168 230 A CA -0.130 51.934 52.037 0.045 0.000 0.804 230 A CB -0.253 18.764 19.000 0.028 0.000 0.834 230 A HN 0.260 nan 8.150 nan 0.000 0.482 231 I N 1.593 122.227 120.570 0.107 0.000 2.347 231 I HA 0.255 4.428 4.170 0.005 0.000 0.294 231 I C -0.621 175.639 176.117 0.238 0.000 1.090 231 I CA 0.347 61.773 61.300 0.211 0.000 1.314 231 I CB 0.307 38.343 38.000 0.059 0.000 1.423 231 I HN 0.176 nan 8.210 nan 0.000 0.503 232 L N 7.774 129.194 121.223 0.329 0.000 2.359 232 L HA 0.595 4.938 4.340 0.005 0.000 0.256 232 L C -2.474 174.506 176.870 0.184 0.000 1.026 232 L CA -2.022 52.965 54.840 0.245 0.000 0.828 232 L CB 2.219 44.345 42.059 0.112 0.000 1.406 232 L HN 0.270 nan 8.230 nan 0.000 0.413 233 P HA 0.182 nan 4.420 nan 0.000 0.272 233 P C -2.557 174.485 177.300 -0.430 0.000 1.230 233 P CA -1.043 61.649 63.100 -0.681 0.000 0.788 233 P CB -0.259 30.944 31.700 -0.828 0.000 0.949 234 P HA -0.069 nan 4.420 nan 0.000 0.263 234 P C 0.542 177.800 177.300 -0.070 0.000 1.175 234 P CA 0.644 63.513 63.100 -0.385 0.000 0.761 234 P CB 0.095 31.363 31.700 -0.720 0.000 0.794 235 S N -0.184 115.497 115.700 -0.032 0.000 2.517 235 S HA 0.075 4.548 4.470 0.005 0.000 0.214 235 S C 0.410 174.990 174.600 -0.033 0.000 0.991 235 S CA 0.124 58.313 58.200 -0.018 0.000 0.906 235 S CB -0.031 63.160 63.200 -0.014 0.000 0.789 235 S HN 0.446 nan 8.310 nan 0.000 0.513 236 D N 0.595 120.996 120.400 0.002 0.000 2.336 236 D HA 0.402 5.046 4.640 0.005 0.000 0.248 236 D C 0.976 177.341 176.300 0.109 0.000 1.326 236 D CA -0.221 53.801 54.000 0.036 0.000 0.973 236 D CB 1.154 41.979 40.800 0.042 0.000 1.255 236 D HN 0.147 nan 8.370 nan 0.000 0.558 237 G N 2.439 111.317 108.800 0.130 0.000 2.432 237 G HA2 -0.285 3.678 3.960 0.005 0.000 0.219 237 G HA3 -0.285 3.678 3.960 0.005 0.000 0.219 237 G C 1.242 176.319 174.900 0.296 0.000 1.135 237 G CA 0.848 46.118 45.100 0.283 0.000 0.767 237 G HN 0.454 nan 8.290 nan 0.000 0.550 238 E N 0.123 120.428 120.200 0.176 0.000 2.106 238 E HA -0.105 4.248 4.350 0.005 0.000 0.192 238 E C 2.423 179.111 176.600 0.147 0.000 0.984 238 E CA 1.183 57.668 56.400 0.141 0.000 0.806 238 E CB -0.264 29.489 29.700 0.089 0.000 0.750 238 E HN 0.369 nan 8.360 nan 0.000 0.458 239 Q N -0.982 118.904 119.800 0.144 0.000 2.187 239 Q HA 0.035 4.378 4.340 0.005 0.000 0.199 239 Q C 1.734 177.822 176.000 0.148 0.000 0.957 239 Q CA 1.077 56.951 55.803 0.118 0.000 0.857 239 Q CB -0.475 28.314 28.738 0.085 0.000 0.929 239 Q HN 0.414 nan 8.270 nan 0.000 0.453 240 F N -0.019 119.974 119.950 0.073 0.000 2.075 240 F HA -0.167 4.363 4.527 0.005 0.000 0.297 240 F C 1.481 177.406 175.800 0.208 0.000 1.113 240 F CA 1.424 59.475 58.000 0.085 0.000 1.218 240 F CB -0.147 38.842 39.000 -0.019 0.000 0.984 240 F HN 0.064 nan 8.300 nan 0.000 0.472 241 L N -0.537 120.858 121.223 0.288 0.000 2.275 241 L HA -0.217 4.127 4.340 0.005 0.000 0.215 241 L C 2.479 179.397 176.870 0.079 0.000 1.119 241 L CA 0.886 55.804 54.840 0.129 0.000 0.790 241 L CB -0.526 41.639 42.059 0.176 0.000 0.919 241 L HN 0.286 nan 8.230 nan 0.000 0.443 242 M N -0.263 119.423 119.600 0.143 0.000 2.156 242 M HA -0.142 4.341 4.480 0.005 0.000 0.264 242 M C 1.198 177.639 176.300 0.236 0.000 1.067 242 M CA 1.924 57.312 55.300 0.146 0.000 1.131 242 M CB 0.013 32.666 32.600 0.088 0.000 1.368 242 M HN 0.536 nan 8.290 nan 0.000 0.416 243 N N -3.753 115.034 118.700 0.146 0.000 1.848 243 N HA 0.002 4.745 4.740 0.005 0.000 0.236 243 N C 1.359 176.668 175.510 -0.336 0.000 1.427 243 N CA 0.495 53.458 53.050 -0.144 0.000 0.732 243 N CB -0.311 38.097 38.487 -0.133 0.000 1.067 243 N HN 0.222 nan 8.380 nan 0.000 0.540 244 G N 1.741 110.393 108.800 -0.247 0.000 2.448 244 G HA2 -0.275 3.688 3.960 0.005 0.000 0.219 244 G HA3 -0.275 3.688 3.960 0.005 0.000 0.219 244 G C 1.287 175.837 174.900 -0.582 0.000 1.127 244 G CA 1.298 46.211 45.100 -0.312 0.000 0.766 244 G HN 0.570 nan 8.290 nan 0.000 0.552 245 Y N 0.022 119.754 120.300 -0.947 0.000 2.483 245 Y HA 0.197 4.750 4.550 0.005 0.000 0.291 245 Y C 1.953 177.673 175.900 -0.300 0.000 1.143 245 Y CA 0.390 58.014 58.100 -0.794 0.000 1.289 245 Y CB -0.389 37.710 38.460 -0.601 0.000 0.983 245 Y HN 0.116 nan 8.280 nan 0.000 0.556 246 L N 0.542 121.307 121.223 -0.764 0.000 2.446 246 L HA 0.070 4.413 4.340 0.005 0.000 0.219 246 L C 1.467 178.199 176.870 -0.230 0.000 1.116 246 L CA 0.278 54.807 54.840 -0.518 0.000 0.844 246 L CB -0.422 41.275 42.059 -0.604 0.000 0.970 246 L HN 0.286 nan 8.230 nan 0.000 0.457 247 S N -1.001 114.591 115.700 -0.179 0.000 2.608 247 S HA 0.052 4.525 4.470 0.005 0.000 0.261 247 S C 1.160 175.762 174.600 0.002 0.000 1.314 247 S CA -0.552 57.609 58.200 -0.066 0.000 0.992 247 S CB 0.819 63.995 63.200 -0.040 0.000 0.935 247 S HN 0.035 nan 8.310 nan 0.000 0.564 248 M N 0.530 120.170 119.600 0.067 0.000 2.374 248 M HA -0.008 4.476 4.480 0.005 0.000 0.264 248 M C 1.605 177.994 176.300 0.147 0.000 1.067 248 M CA 1.339 56.735 55.300 0.159 0.000 1.103 248 M CB -1.236 31.516 32.600 0.254 0.000 1.402 248 M HN 0.989 nan 8.290 nan 0.000 0.444 249 Y N 0.016 120.158 120.300 -0.263 0.000 2.184 249 Y HA 0.001 4.554 4.550 0.005 0.000 0.290 249 Y C 2.083 177.891 175.900 -0.153 0.000 1.129 249 Y CA 1.925 59.579 58.100 -0.743 0.000 1.144 249 Y CB -0.871 36.895 38.460 -1.158 0.000 0.995 249 Y HN 0.194 nan 8.280 nan 0.000 0.513 250 G N 0.612 109.338 108.800 -0.123 0.000 2.446 250 G HA2 -0.269 3.694 3.960 0.005 0.000 0.217 250 G HA3 -0.269 3.694 3.960 0.005 0.000 0.217 250 G C 1.652 176.614 174.900 0.104 0.000 1.168 250 G CA 1.061 46.167 45.100 0.011 0.000 0.771 250 G HN 0.416 nan 8.290 nan 0.000 0.551 251 K N 0.218 120.673 120.400 0.092 0.000 2.097 251 K HA -0.051 4.272 4.320 0.005 0.000 0.206 251 K C 2.049 178.776 176.600 0.212 0.000 1.049 251 K CA 1.279 57.655 56.287 0.148 0.000 0.933 251 K CB -0.044 32.539 32.500 0.138 0.000 0.717 251 K HN 0.153 nan 8.250 nan 0.000 0.442 252 D N -0.159 120.413 120.400 0.287 0.000 2.149 252 D HA -0.142 4.501 4.640 0.005 0.000 0.201 252 D C 1.679 178.216 176.300 0.396 0.000 0.972 252 D CA 0.840 55.146 54.000 0.510 0.000 0.835 252 D CB -0.200 41.109 40.800 0.849 0.000 0.966 252 D HN 0.169 nan 8.370 nan 0.000 0.476 253 Y N 1.569 121.873 120.300 0.006 0.000 2.114 253 Y HA -0.124 4.429 4.550 0.005 0.000 0.284 253 Y C 2.057 177.889 175.900 -0.114 0.000 1.143 253 Y CA 1.355 59.279 58.100 -0.292 0.000 1.135 253 Y CB -0.502 37.425 38.460 -0.889 0.000 0.980 253 Y HN -0.126 nan 8.280 nan 0.000 0.499 254 L N 0.363 121.546 121.223 -0.068 0.000 2.265 254 L HA -0.174 4.170 4.340 0.005 0.000 0.215 254 L C 2.483 179.344 176.870 -0.015 0.000 1.117 254 L CA 1.659 56.472 54.840 -0.045 0.000 0.782 254 L CB -0.519 41.636 42.059 0.160 0.000 0.914 254 L HN 0.353 nan 8.230 nan 0.000 0.441 255 E N -0.305 119.902 120.200 0.012 0.000 2.107 255 E HA -0.246 4.107 4.350 0.005 0.000 0.191 255 E C 2.060 178.595 176.600 -0.109 0.000 0.982 255 E CA 1.022 57.433 56.400 0.020 0.000 0.809 255 E CB -0.124 29.675 29.700 0.164 0.000 0.756 255 E HN 0.500 nan 8.360 nan 0.000 0.459 256 W N 0.231 121.200 121.300 -0.552 0.000 2.378 256 W HA -0.234 4.429 4.660 0.005 0.000 0.313 256 W C 1.919 178.187 176.519 -0.418 0.000 1.197 256 W CA 1.682 58.541 57.345 -0.810 0.000 1.304 256 W CB -0.801 28.090 29.460 -0.947 0.000 1.148 256 W HN 0.129 nan 8.180 nan 0.000 0.494 257 Y N 1.510 121.427 120.300 -0.638 0.000 2.097 257 Y HA -0.341 4.212 4.550 0.005 0.000 0.282 257 Y C 2.877 178.579 175.900 -0.330 0.000 1.152 257 Y CA 3.021 60.674 58.100 -0.745 0.000 1.136 257 Y CB -1.109 36.899 38.460 -0.754 0.000 0.975 257 Y HN 0.239 nan 8.280 nan 0.000 0.498 258 Q N -0.701 119.027 119.800 -0.120 0.000 2.119 258 Q HA -0.082 4.261 4.340 0.005 0.000 0.201 258 Q C 2.411 178.347 176.000 -0.107 0.000 0.972 258 Q CA 1.346 57.106 55.803 -0.071 0.000 0.847 258 Q CB -0.592 28.171 28.738 0.041 0.000 0.903 258 Q HN 0.579 nan 8.270 nan 0.000 0.433 259 G N 1.130 109.854 108.800 -0.127 0.000 2.475 259 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 259 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 259 G C 1.320 176.125 174.900 -0.159 0.000 1.125 259 G CA 1.026 46.073 45.100 -0.088 0.000 0.755 259 G HN 0.406 nan 8.290 nan 0.000 0.565 260 I N 0.188 120.569 120.570 -0.314 0.000 2.394 260 I HA -0.075 4.098 4.170 0.005 0.000 0.251 260 I C 2.579 178.578 176.117 -0.197 0.000 1.136 260 I CA 0.486 61.616 61.300 -0.284 0.000 1.425 260 I CB -0.093 37.656 38.000 -0.417 0.000 1.079 260 I HN 0.137 nan 8.210 nan 0.000 0.425 261 L N 0.116 121.207 121.223 -0.220 0.000 2.109 261 L HA -0.161 4.182 4.340 0.005 0.000 0.207 261 L C 2.440 179.276 176.870 -0.057 0.000 1.086 261 L CA 1.346 56.092 54.840 -0.157 0.000 0.760 261 L CB -0.576 41.377 42.059 -0.178 0.000 0.910 261 L HN 0.254 nan 8.230 nan 0.000 0.437 262 E N 0.142 120.313 120.200 -0.049 0.000 2.077 262 E HA -0.185 4.168 4.350 0.005 0.000 0.193 262 E C 1.873 178.435 176.600 -0.062 0.000 0.989 262 E CA 1.098 57.471 56.400 -0.043 0.000 0.800 262 E CB -0.076 29.622 29.700 -0.002 0.000 0.746 262 E HN 0.471 nan 8.360 nan 0.000 0.452 263 N N 0.294 118.972 118.700 -0.037 0.000 2.171 263 N HA -0.151 4.592 4.740 0.005 0.000 0.184 263 N C 1.726 177.227 175.510 -0.014 0.000 1.021 263 N CA 1.044 54.081 53.050 -0.022 0.000 0.854 263 N CB -0.518 37.965 38.487 -0.006 0.000 0.994 263 N HN 0.220 nan 8.380 nan 0.000 0.426 264 H N 0.728 119.723 119.070 -0.124 0.000 2.352 264 H HA -0.007 4.552 4.556 0.005 0.000 0.299 264 H C 1.512 176.760 175.328 -0.133 0.000 1.097 264 H CA 1.965 57.934 56.048 -0.132 0.000 1.311 264 H CB -0.368 29.309 29.762 -0.143 0.000 1.377 264 H HN 0.103 nan 8.280 nan 0.000 0.504 265 T N 0.284 114.729 114.554 -0.181 0.000 2.746 265 T HA -0.111 4.242 4.350 0.005 0.000 0.267 265 T C 1.867 176.417 174.700 -0.251 0.000 1.039 265 T CA 1.660 63.561 62.100 -0.331 0.000 1.142 265 T CB -0.053 68.515 68.868 -0.501 0.000 0.866 265 T HN 0.373 nan 8.240 nan 0.000 0.444 266 K N 0.317 120.618 120.400 -0.165 0.000 2.217 266 K HA 0.088 4.411 4.320 0.005 0.000 0.202 266 K C 2.027 178.582 176.600 -0.074 0.000 1.051 266 K CA 0.486 56.711 56.287 -0.105 0.000 0.952 266 K CB -0.142 32.316 32.500 -0.070 0.000 0.736 266 K HN 0.130 nan 8.250 nan 0.000 0.453 267 L N 1.432 122.599 121.223 -0.093 0.000 2.084 267 L HA -0.002 4.341 4.340 0.005 0.000 0.202 267 L C 1.914 178.738 176.870 -0.078 0.000 1.074 267 L CA 1.228 56.021 54.840 -0.078 0.000 0.757 267 L CB -0.310 41.697 42.059 -0.087 0.000 0.918 267 L HN 0.183 nan 8.230 nan 0.000 0.444 268 I N -2.887 117.595 120.570 -0.146 0.000 2.493 268 I HA -0.005 4.168 4.170 0.005 0.000 0.254 268 I C 2.030 178.221 176.117 0.123 0.000 1.160 268 I CA 1.357 62.661 61.300 0.008 0.000 1.445 268 I CB -1.292 36.681 38.000 -0.045 0.000 1.086 268 I HN 0.253 nan 8.210 nan 0.000 0.433 269 G N 0.608 109.432 108.800 0.039 0.000 2.650 269 G HA2 -0.114 3.850 3.960 0.005 0.000 0.214 269 G HA3 -0.114 3.850 3.960 0.005 0.000 0.214 269 G C 1.495 176.525 174.900 0.216 0.000 1.136 269 G CA 0.444 45.621 45.100 0.128 0.000 0.789 269 G HN 0.590 nan 8.290 nan 0.000 0.536 270 E N -0.064 120.207 120.200 0.118 0.000 2.075 270 E HA 0.059 4.412 4.350 0.005 0.000 0.190 270 E C 2.385 179.055 176.600 0.117 0.000 0.969 270 E CA -0.063 56.398 56.400 0.103 0.000 0.815 270 E CB -0.065 29.657 29.700 0.036 0.000 0.776 270 E HN 0.380 nan 8.360 nan 0.000 0.457 271 L N 0.666 121.953 121.223 0.108 0.000 2.046 271 L HA -0.124 4.219 4.340 0.005 0.000 0.208 271 L C 2.644 179.605 176.870 0.151 0.000 1.077 271 L CA 1.243 56.151 54.840 0.113 0.000 0.747 271 L CB -0.454 41.663 42.059 0.098 0.000 0.896 271 L HN 0.174 nan 8.230 nan 0.000 0.432 272 A N -1.360 121.586 122.820 0.211 0.000 1.930 272 A HA -0.160 4.163 4.320 0.005 0.000 0.215 272 A C 2.171 179.719 177.584 -0.059 0.000 1.176 272 A CA 0.885 52.921 52.037 -0.002 0.000 0.632 272 A CB -0.669 18.352 19.000 0.036 0.000 0.819 272 A HN 0.375 nan 8.150 nan 0.000 0.445 273 H N 0.413 119.525 119.070 0.071 0.000 2.353 273 H HA -0.094 4.465 4.556 0.005 0.000 0.300 273 H C 1.869 177.215 175.328 0.029 0.000 1.090 273 H CA 1.758 57.850 56.048 0.073 0.000 1.327 273 H CB -0.185 29.611 29.762 0.057 0.000 1.383 273 H HN 0.673 nan 8.280 nan 0.000 0.508 274 N N 0.292 119.044 118.700 0.086 0.000 2.120 274 N HA -0.114 4.629 4.740 0.005 0.000 0.188 274 N C 2.026 177.507 175.510 -0.049 0.000 1.024 274 N CA 0.865 53.930 53.050 0.025 0.000 0.852 274 N CB 0.017 38.508 38.487 0.006 0.000 1.003 274 N HN 0.204 nan 8.380 nan 0.000 0.424 275 A N -0.069 122.638 122.820 -0.190 0.000 2.072 275 A HA 0.076 4.399 4.320 0.005 0.000 0.216 275 A C 1.038 178.429 177.584 -0.323 0.000 1.156 275 A CA 0.812 52.632 52.037 -0.362 0.000 0.701 275 A CB -0.109 18.486 19.000 -0.676 0.000 0.816 275 A HN 0.218 nan 8.150 nan 0.000 0.458 276 F N -0.996 119.019 119.950 0.109 0.000 2.728 276 F HA 0.200 4.730 4.527 0.005 0.000 0.314 276 F C 1.249 177.149 175.800 0.166 0.000 1.094 276 F CA -0.626 57.507 58.000 0.222 0.000 1.217 276 F CB 0.051 39.125 39.000 0.123 0.000 1.056 276 F HN 0.053 nan 8.300 nan 0.000 0.577 277 D N 0.308 120.838 120.400 0.216 0.000 2.117 277 D HA -0.125 4.518 4.640 0.005 0.000 0.198 277 D C 2.411 178.781 176.300 0.117 0.000 0.982 277 D CA 2.227 56.332 54.000 0.176 0.000 0.828 277 D CB -0.445 40.461 40.800 0.177 0.000 0.967 277 D HN 0.271 nan 8.370 nan 0.000 0.464 278 T N -1.930 112.662 114.554 0.064 0.000 2.701 278 T HA -0.103 4.250 4.350 0.005 0.000 0.263 278 T C 2.031 176.710 174.700 -0.034 0.000 1.040 278 T CA 1.778 63.886 62.100 0.012 0.000 1.147 278 T CB -0.905 67.956 68.868 -0.012 0.000 0.865 278 T HN -0.023 nan 8.240 nan 0.000 0.426 279 T N 1.816 116.315 114.554 -0.091 0.000 2.564 279 T HA 0.024 4.377 4.350 0.005 0.000 0.259 279 T C 1.600 176.103 174.700 -0.328 0.000 1.087 279 T CA 1.605 63.522 62.100 -0.305 0.000 1.184 279 T CB -0.707 67.843 68.868 -0.530 0.000 0.864 279 T HN 0.384 nan 8.240 nan 0.000 0.403 280 F N 1.047 121.032 119.950 0.058 0.000 2.270 280 F HA 0.178 4.708 4.527 0.005 0.000 0.295 280 F C 1.437 177.253 175.800 0.027 0.000 1.087 280 F CA 0.075 58.094 58.000 0.031 0.000 1.365 280 F CB -0.774 38.238 39.000 0.020 0.000 1.056 280 F HN 0.127 nan 8.300 nan 0.000 0.506 281 Q N 0.107 120.033 119.800 0.211 0.000 2.468 281 Q HA -0.141 4.202 4.340 0.005 0.000 0.289 281 Q C -1.003 175.070 176.000 0.122 0.000 1.299 281 Q CA 0.399 56.285 55.803 0.138 0.000 0.838 281 Q CB -1.865 26.927 28.738 0.091 0.000 1.195 281 Q HN 0.320 nan 8.270 nan 0.000 0.456 282 V N -4.342 115.642 119.914 0.116 0.000 2.960 282 V HA 0.843 4.966 4.120 0.005 0.000 0.315 282 V C -2.301 173.811 176.094 0.031 0.000 1.087 282 V CA -2.695 59.636 62.300 0.053 0.000 0.982 282 V CB 1.651 33.467 31.823 -0.012 0.000 1.039 282 V HN -0.081 nan 8.190 nan 0.000 0.437 283 P HA 0.434 nan 4.420 nan 0.000 0.268 283 P C -0.767 176.534 177.300 0.002 0.000 1.205 283 P CA 0.235 63.365 63.100 0.051 0.000 0.771 283 P CB 0.376 32.117 31.700 0.069 0.000 0.858 284 I N 1.283 121.875 120.570 0.037 0.000 2.603 284 I HA 0.733 4.906 4.170 0.005 0.000 0.300 284 I C 0.701 176.904 176.117 0.143 0.000 1.017 284 I CA -0.280 61.025 61.300 0.009 0.000 1.098 284 I CB 2.376 40.292 38.000 -0.141 0.000 1.279 284 I HN 0.436 nan 8.210 nan 0.000 0.437 285 G N 2.658 111.587 108.800 0.214 0.000 2.682 285 G HA2 0.838 4.802 3.960 0.005 0.000 0.290 285 G HA3 0.838 4.802 3.960 0.005 0.000 0.290 285 G C -2.069 172.885 174.900 0.090 0.000 1.425 285 G CA -0.463 44.750 45.100 0.188 0.000 0.807 285 G HN 0.823 nan 8.290 nan 0.000 0.482 286 A N -0.184 122.689 122.820 0.089 0.000 2.569 286 A HA 0.883 5.206 4.320 0.005 0.000 0.290 286 A C -0.816 176.796 177.584 0.047 0.000 1.136 286 A CA -0.683 51.409 52.037 0.092 0.000 0.710 286 A CB 2.106 21.243 19.000 0.229 0.000 1.303 286 A HN 0.675 nan 8.150 nan 0.000 0.413 287 K N 0.595 121.010 120.400 0.025 0.000 2.203 287 K HA 0.757 5.080 4.320 0.005 0.000 0.251 287 K C -1.611 175.047 176.600 0.097 0.000 0.944 287 K CA -0.475 55.804 56.287 -0.013 0.000 0.829 287 K CB 1.148 33.596 32.500 -0.086 0.000 1.125 287 K HN 0.621 nan 8.250 nan 0.000 0.430 288 I N 2.573 123.177 120.570 0.057 0.000 2.465 288 I HA 0.284 4.457 4.170 0.005 0.000 0.291 288 I C -0.082 176.037 176.117 0.004 0.000 1.014 288 I CA -0.835 60.542 61.300 0.129 0.000 1.093 288 I CB 1.983 40.043 38.000 0.099 0.000 1.267 288 I HN 0.718 nan 8.210 nan 0.000 0.431 289 A N 4.054 126.988 122.820 0.190 0.000 2.386 289 A HA 0.601 4.924 4.320 0.005 0.000 0.248 289 A C 0.496 178.069 177.584 -0.018 0.000 1.082 289 A CA -0.187 51.924 52.037 0.123 0.000 0.789 289 A CB 0.314 19.535 19.000 0.369 0.000 1.025 289 A HN 0.882 nan 8.150 nan 0.000 0.490 290 G N 0.442 109.148 108.800 -0.156 0.000 2.800 290 G HA2 0.486 4.449 3.960 0.005 0.000 0.340 290 G HA3 0.486 4.449 3.960 0.005 0.000 0.340 290 G C -0.616 174.382 174.900 0.164 0.000 1.089 290 G CA -0.199 44.854 45.100 -0.078 0.000 1.144 290 G HN 0.672 nan 8.290 nan 0.000 0.461 291 V N 5.014 124.992 119.914 0.107 0.000 2.221 291 V HA 0.125 4.248 4.120 0.005 0.000 0.258 291 V C 1.221 177.162 176.094 -0.256 0.000 1.179 291 V CA -0.662 61.352 62.300 -0.478 0.000 1.022 291 V CB -0.476 31.102 31.823 -0.408 0.000 1.228 291 V HN 0.884 nan 8.190 nan 0.000 0.487 292 H N 1.370 120.479 119.070 0.064 0.000 2.548 292 H HA 0.008 4.567 4.556 0.005 0.000 0.265 292 H C 0.424 175.960 175.328 0.346 0.000 0.969 292 H CA -0.419 55.780 56.048 0.252 0.000 1.155 292 H CB 0.060 29.969 29.762 0.244 0.000 1.394 292 H HN 0.683 nan 8.280 nan 0.000 0.570 293 W N 1.323 122.586 121.300 -0.062 0.000 2.316 293 W HA 0.411 5.074 4.660 0.006 0.000 0.321 293 W C -0.050 176.528 176.519 0.099 0.000 1.203 293 W CA -1.104 56.286 57.345 0.077 0.000 1.214 293 W CB 0.974 30.426 29.460 -0.012 0.000 1.169 293 W HN -0.120 nan 8.180 nan 0.000 0.561 294 Q N 0.903 120.888 119.800 0.308 0.000 2.502 294 Q HA -0.332 4.011 4.340 0.005 0.000 0.273 294 Q C 0.372 176.398 176.000 0.044 0.000 1.127 294 Q CA 1.368 57.276 55.803 0.176 0.000 0.952 294 Q CB -2.857 25.927 28.738 0.077 0.000 1.333 294 Q HN 0.950 nan 8.270 nan 0.000 0.494 295 Y N 2.388 122.677 120.300 -0.017 0.000 2.070 295 Y HA -0.179 4.374 4.550 0.005 0.000 0.279 295 Y C 1.680 177.326 175.900 -0.423 0.000 1.134 295 Y CA 2.503 60.488 58.100 -0.192 0.000 1.113 295 Y CB 0.099 38.567 38.460 0.013 0.000 0.981 295 Y HN 0.469 nan 8.280 nan 0.000 0.487 296 N N 0.282 119.036 118.700 0.091 0.000 2.376 296 N HA 0.024 4.767 4.740 0.005 0.000 0.249 296 N C -1.163 174.161 175.510 -0.311 0.000 1.140 296 N CA -0.161 52.868 53.050 -0.034 0.000 0.870 296 N CB -1.328 37.276 38.487 0.194 0.000 1.124 296 N HN 0.356 nan 8.380 nan 0.000 0.505 297 N N 1.915 120.270 118.700 -0.574 0.000 2.452 297 N HA 0.084 4.827 4.740 0.005 0.000 0.266 297 N C -1.206 174.003 175.510 -0.502 0.000 1.175 297 N CA -1.348 51.053 53.050 -1.081 0.000 0.945 297 N CB 1.367 39.452 38.487 -0.670 0.000 1.063 297 N HN 0.024 nan 8.380 nan 0.000 0.472 298 P HA -0.154 nan 4.420 nan 0.000 0.216 298 P C 0.859 178.107 177.300 -0.085 0.000 1.150 298 P CA 1.415 64.426 63.100 -0.148 0.000 0.837 298 P CB 0.214 31.872 31.700 -0.070 0.000 0.786 299 T N 1.432 115.935 114.554 -0.084 0.000 2.698 299 T HA -0.009 4.344 4.350 0.005 0.000 0.260 299 T C 1.355 176.044 174.700 -0.017 0.000 1.044 299 T CA 1.072 63.159 62.100 -0.021 0.000 1.149 299 T CB -0.490 68.382 68.868 0.007 0.000 0.864 299 T HN 0.219 nan 8.240 nan 0.000 0.419 300 I N 1.062 121.595 120.570 -0.062 0.000 2.620 300 I HA 0.414 4.587 4.170 0.005 0.000 0.280 300 I C -2.925 173.103 176.117 -0.149 0.000 1.143 300 I CA -2.828 58.431 61.300 -0.069 0.000 1.163 300 I CB 1.273 39.259 38.000 -0.024 0.000 1.461 300 I HN -0.109 nan 8.210 nan 0.000 0.530 301 P HA -0.001 nan 4.420 nan 0.000 0.271 301 P C -0.050 177.134 177.300 -0.193 0.000 1.220 301 P CA 0.663 63.624 63.100 -0.232 0.000 0.768 301 P CB 0.255 31.866 31.700 -0.148 0.000 0.848 302 H N 1.483 120.420 119.070 -0.221 0.000 2.770 302 H HA -0.142 4.417 4.556 0.005 0.000 0.309 302 H C 1.573 176.805 175.328 -0.159 0.000 1.206 302 H CA 0.947 56.870 56.048 -0.209 0.000 1.147 302 H CB -1.910 27.705 29.762 -0.246 0.000 1.422 302 H HN 0.742 nan 8.280 nan 0.000 0.420 303 G N -0.269 108.480 108.800 -0.084 0.000 2.501 303 G HA2 -0.016 3.947 3.960 0.005 0.000 0.220 303 G HA3 -0.016 3.947 3.960 0.005 0.000 0.220 303 G C 1.499 176.344 174.900 -0.091 0.000 1.114 303 G CA 0.991 46.051 45.100 -0.068 0.000 0.757 303 G HN 0.588 nan 8.290 nan 0.000 0.559 304 A N -0.123 122.599 122.820 -0.163 0.000 2.108 304 A HA 0.380 4.703 4.320 0.005 0.000 0.206 304 A C 1.933 179.374 177.584 -0.239 0.000 1.212 304 A CA 0.880 52.745 52.037 -0.286 0.000 0.843 304 A CB 0.236 18.775 19.000 -0.768 0.000 0.902 304 A HN 0.308 nan 8.150 nan 0.000 0.477 305 E N 0.617 120.743 120.200 -0.124 0.000 2.072 305 E HA -0.112 4.241 4.350 0.005 0.000 0.190 305 E C 1.787 178.386 176.600 -0.003 0.000 0.982 305 E CA 1.196 57.604 56.400 0.015 0.000 0.803 305 E CB -0.053 29.748 29.700 0.169 0.000 0.755 305 E HN 0.514 nan 8.360 nan 0.000 0.453 306 K N 0.195 120.598 120.400 0.005 0.000 2.001 306 K HA -0.077 4.246 4.320 0.005 0.000 0.208 306 K C -0.797 175.815 176.600 0.021 0.000 1.048 306 K CA 1.201 57.542 56.287 0.089 0.000 0.932 306 K CB -0.985 31.613 32.500 0.164 0.000 0.715 306 K HN 0.049 nan 8.250 nan 0.000 0.437 307 P HA -0.189 nan 4.420 nan 0.000 0.217 307 P C 0.828 178.069 177.300 -0.099 0.000 1.148 307 P CA 1.564 64.228 63.100 -0.727 0.000 0.828 307 P CB 0.006 31.276 31.700 -0.716 0.000 0.783 308 A N -1.326 121.453 122.820 -0.068 0.000 2.119 308 A HA 0.340 4.664 4.320 0.005 0.000 0.216 308 A C 1.763 179.234 177.584 -0.189 0.000 1.152 308 A CA 1.264 53.223 52.037 -0.129 0.000 0.708 308 A CB -1.094 17.720 19.000 -0.310 0.000 0.805 308 A HN 0.277 nan 8.150 nan 0.000 0.460 309 G N -2.997 105.794 108.800 -0.015 0.000 2.175 309 G HA2 -0.172 3.791 3.960 0.005 0.000 0.182 309 G HA3 -0.172 3.791 3.960 0.005 0.000 0.182 309 G C -0.314 174.597 174.900 0.017 0.000 1.003 309 G CA 0.003 45.115 45.100 0.019 0.000 0.666 309 G HN 0.320 nan 8.290 nan 0.000 0.506 310 Y N 1.316 121.604 120.300 -0.020 0.000 2.804 310 Y HA 0.541 5.094 4.550 0.005 0.000 0.330 310 Y C 1.010 176.703 175.900 -0.344 0.000 1.092 310 Y CA -1.466 56.471 58.100 -0.272 0.000 1.315 310 Y CB 0.610 38.883 38.460 -0.312 0.000 1.188 310 Y HN 0.238 nan 8.280 nan 0.000 0.512 311 N N 1.084 119.730 118.700 -0.090 0.000 2.499 311 N HA -0.060 4.683 4.740 0.005 0.000 0.182 311 N C -0.626 174.779 175.510 -0.173 0.000 1.034 311 N CA 0.577 53.570 53.050 -0.096 0.000 0.882 311 N CB 0.596 39.105 38.487 0.037 0.000 1.125 311 N HN 0.360 nan 8.380 nan 0.000 0.436 312 D N -0.429 119.888 120.400 -0.139 0.000 2.389 312 D HA 0.119 4.762 4.640 0.005 0.000 0.256 312 D C -0.170 176.115 176.300 -0.025 0.000 1.239 312 D CA -0.499 53.468 54.000 -0.055 0.000 0.925 312 D CB -0.011 40.804 40.800 0.026 0.000 1.145 312 D HN 0.099 nan 8.370 nan 0.000 0.542 313 Y N 1.586 121.901 120.300 0.025 0.000 2.274 313 Y HA -0.141 4.412 4.550 0.005 0.000 0.290 313 Y C 2.592 178.496 175.900 0.006 0.000 1.145 313 Y CA 1.165 59.254 58.100 -0.019 0.000 1.203 313 Y CB -0.178 38.221 38.460 -0.102 0.000 0.984 313 Y HN 0.376 nan 8.280 nan 0.000 0.533 314 S N -1.161 114.649 115.700 0.183 0.000 2.382 314 S HA -0.238 4.235 4.470 0.005 0.000 0.228 314 S C 2.107 176.797 174.600 0.150 0.000 1.027 314 S CA 1.355 59.635 58.200 0.133 0.000 0.991 314 S CB -0.433 62.838 63.200 0.118 0.000 0.823 314 S HN 0.615 nan 8.310 nan 0.000 0.469 315 H N 0.236 119.352 119.070 0.077 0.000 2.403 315 H HA 0.135 4.694 4.556 0.005 0.000 0.298 315 H C 2.232 177.621 175.328 0.102 0.000 1.059 315 H CA 1.107 57.202 56.048 0.078 0.000 1.363 315 H CB -0.202 29.599 29.762 0.066 0.000 1.410 315 H HN 0.341 nan 8.280 nan 0.000 0.528 316 L N 0.758 122.094 121.223 0.188 0.000 1.994 316 L HA -0.187 4.156 4.340 0.005 0.000 0.208 316 L C 2.451 179.480 176.870 0.264 0.000 1.071 316 L CA 1.069 56.030 54.840 0.201 0.000 0.745 316 L CB -0.381 41.800 42.059 0.203 0.000 0.892 316 L HN 0.303 nan 8.230 nan 0.000 0.431 317 L N -0.586 120.751 121.223 0.190 0.000 2.265 317 L HA -0.242 4.101 4.340 0.005 0.000 0.215 317 L C 1.992 178.970 176.870 0.181 0.000 1.117 317 L CA 0.844 55.779 54.840 0.157 0.000 0.782 317 L CB -0.605 41.452 42.059 -0.003 0.000 0.914 317 L HN 0.293 nan 8.230 nan 0.000 0.441 318 D N 0.331 120.784 120.400 0.089 0.000 2.144 318 D HA -0.114 4.529 4.640 0.005 0.000 0.200 318 D C 2.261 178.573 176.300 0.020 0.000 0.978 318 D CA 1.317 55.328 54.000 0.018 0.000 0.833 318 D CB 0.042 40.790 40.800 -0.087 0.000 0.961 318 D HN 0.261 nan 8.370 nan 0.000 0.470 319 A N -0.423 122.410 122.820 0.022 0.000 2.019 319 A HA -0.133 4.190 4.320 0.005 0.000 0.219 319 A C 1.849 179.410 177.584 -0.039 0.000 1.164 319 A CA 0.866 52.882 52.037 -0.035 0.000 0.644 319 A CB -0.781 18.170 19.000 -0.082 0.000 0.805 319 A HN 0.171 nan 8.150 nan 0.000 0.449 320 F N -0.330 119.612 119.950 -0.015 0.000 2.234 320 F HA 0.033 4.562 4.527 0.005 0.000 0.296 320 F C 2.233 178.033 175.800 0.000 0.000 1.089 320 F CA 1.635 59.636 58.000 0.002 0.000 1.343 320 F CB -0.020 38.983 39.000 0.006 0.000 1.040 320 F HN 0.140 nan 8.300 nan 0.000 0.498 321 K N 0.300 120.805 120.400 0.177 0.000 2.155 321 K HA -0.129 4.194 4.320 0.005 0.000 0.203 321 K C 2.276 178.902 176.600 0.042 0.000 1.052 321 K CA 1.381 57.724 56.287 0.093 0.000 0.948 321 K CB -0.109 32.426 32.500 0.058 0.000 0.728 321 K HN 0.279 nan 8.250 nan 0.000 0.448 322 S N -0.089 115.622 115.700 0.018 0.000 2.406 322 S HA -0.029 4.444 4.470 0.005 0.000 0.228 322 S C 2.005 176.584 174.600 -0.035 0.000 1.020 322 S CA 0.744 58.935 58.200 -0.015 0.000 0.965 322 S CB 0.006 63.191 63.200 -0.026 0.000 0.798 322 S HN 0.319 nan 8.310 nan 0.000 0.488 323 A N 1.231 124.028 122.820 -0.038 0.000 2.208 323 A HA 0.310 4.633 4.320 0.005 0.000 0.209 323 A C 0.743 178.311 177.584 -0.027 0.000 1.161 323 A CA 0.093 52.101 52.037 -0.048 0.000 0.782 323 A CB -0.557 18.391 19.000 -0.087 0.000 0.816 323 A HN 0.528 nan 8.150 nan 0.000 0.477 324 K N -0.786 119.617 120.400 0.005 0.000 3.585 324 K HA -0.128 4.195 4.320 0.005 0.000 0.275 324 K C -1.152 175.570 176.600 0.204 0.000 1.026 324 K CA 0.569 56.882 56.287 0.043 0.000 0.800 324 K CB -1.925 30.496 32.500 -0.131 0.000 1.401 324 K HN 0.503 nan 8.250 nan 0.000 0.453 325 L N 0.676 122.024 121.223 0.209 0.000 2.381 325 L HA 0.431 4.774 4.340 0.005 0.000 0.268 325 L C 0.244 177.277 176.870 0.273 0.000 0.997 325 L CA -1.253 53.743 54.840 0.259 0.000 0.818 325 L CB 1.778 43.992 42.059 0.257 0.000 1.310 325 L HN 0.043 nan 8.230 nan 0.000 0.416 326 D N 0.947 121.474 120.400 0.211 0.000 2.354 326 D HA 0.421 5.064 4.640 0.005 0.000 0.247 326 D C -0.568 175.788 176.300 0.094 0.000 1.138 326 D CA -0.055 54.027 54.000 0.136 0.000 0.958 326 D CB 2.409 43.294 40.800 0.142 0.000 1.144 326 D HN 0.092 nan 8.370 nan 0.000 0.458 327 V N 0.222 120.112 119.914 -0.040 0.000 2.735 327 V HA 0.495 4.618 4.120 0.005 0.000 0.310 327 V C -0.847 175.189 176.094 -0.098 0.000 1.061 327 V CA -0.290 61.908 62.300 -0.170 0.000 0.913 327 V CB 2.199 33.762 31.823 -0.433 0.000 1.005 327 V HN 0.576 nan 8.190 nan 0.000 0.428 328 T N 6.754 121.244 114.554 -0.106 0.000 2.823 328 T HA 0.599 4.952 4.350 0.005 0.000 0.279 328 T C -1.021 173.725 174.700 0.076 0.000 0.998 328 T CA -0.041 62.040 62.100 -0.032 0.000 0.994 328 T CB 1.234 69.988 68.868 -0.189 0.000 0.960 328 T HN 0.509 nan 8.240 nan 0.000 0.448 329 F N 0.945 120.916 119.950 0.036 0.000 2.594 329 F HA 0.611 5.141 4.527 0.006 0.000 0.335 329 F C 1.040 176.893 175.800 0.089 0.000 1.058 329 F CA -0.901 57.120 58.000 0.035 0.000 0.981 329 F CB 2.384 41.407 39.000 0.039 0.000 1.289 329 F HN 0.485 nan 8.300 nan 0.000 0.490 330 T N 1.155 115.319 114.554 -0.650 0.000 3.231 330 T HA 0.243 4.596 4.350 0.005 0.000 0.292 330 T C -0.937 173.703 174.700 -0.100 0.000 1.001 330 T CA 0.119 62.072 62.100 -0.245 0.000 0.920 330 T CB -0.736 67.997 68.868 -0.226 0.000 1.140 330 T HN 0.567 nan 8.240 nan 0.000 0.525 331 C N 2.034 121.312 119.300 -0.037 0.000 3.359 331 C HA 0.422 4.885 4.460 0.005 0.000 0.194 331 C C 1.378 176.361 174.990 -0.012 0.000 1.659 331 C CA -0.676 58.335 59.018 -0.012 0.000 1.338 331 C CB -1.064 26.655 27.740 -0.034 0.000 2.109 331 C HN 0.436 nan 8.230 nan 0.000 0.518 332 L N 1.800 123.016 121.223 -0.012 0.000 2.201 332 L HA -0.075 4.268 4.340 0.005 0.000 0.212 332 L C 2.746 179.539 176.870 -0.128 0.000 1.105 332 L CA 1.669 56.438 54.840 -0.118 0.000 0.775 332 L CB -0.252 41.638 42.059 -0.282 0.000 0.913 332 L HN 0.562 nan 8.230 nan 0.000 0.440 333 E N -0.490 119.668 120.200 -0.070 0.000 2.511 333 E HA -0.072 4.281 4.350 0.005 0.000 0.196 333 E C 0.577 177.134 176.600 -0.071 0.000 1.066 333 E CA 0.254 56.615 56.400 -0.064 0.000 0.871 333 E CB -0.105 29.593 29.700 -0.005 0.000 0.863 333 E HN 0.374 nan 8.360 nan 0.000 0.520 334 M N 0.846 120.393 119.600 -0.089 0.000 2.573 334 M HA 0.310 4.793 4.480 0.005 0.000 0.309 334 M C 0.097 176.342 176.300 -0.093 0.000 1.202 334 M CA -0.554 54.681 55.300 -0.108 0.000 0.975 334 M CB 1.989 34.481 32.600 -0.179 0.000 1.600 334 M HN -0.089 nan 8.290 nan 0.000 0.479 335 T N -2.911 111.594 114.554 -0.082 0.000 2.942 335 T HA 0.456 4.809 4.350 0.005 0.000 0.289 335 T C -0.903 173.763 174.700 -0.057 0.000 1.044 335 T CA -1.169 60.897 62.100 -0.057 0.000 1.023 335 T CB 1.214 70.062 68.868 -0.034 0.000 1.123 335 T HN 0.403 nan 8.240 nan 0.000 0.512 336 D N 1.533 121.909 120.400 -0.040 0.000 2.348 336 D HA 0.297 4.941 4.640 0.005 0.000 0.253 336 D C 0.640 176.939 176.300 -0.002 0.000 1.161 336 D CA -0.488 53.494 54.000 -0.030 0.000 0.876 336 D CB 1.457 42.238 40.800 -0.031 0.000 1.160 336 D HN 0.397 nan 8.370 nan 0.000 0.459 337 K N 0.789 121.200 120.400 0.019 0.000 2.273 337 K HA 0.159 4.482 4.320 0.005 0.000 0.206 337 K C 1.400 178.028 176.600 0.046 0.000 1.072 337 K CA 0.430 56.734 56.287 0.028 0.000 0.953 337 K CB -0.562 31.957 32.500 0.033 0.000 1.043 337 K HN 0.594 nan 8.250 nan 0.000 0.477 338 G N 2.808 111.657 108.800 0.082 0.000 2.283 338 G HA2 -0.268 3.695 3.960 0.005 0.000 0.280 338 G HA3 -0.268 3.695 3.960 0.005 0.000 0.280 338 G C 0.029 175.000 174.900 0.120 0.000 1.029 338 G CA 0.888 46.075 45.100 0.144 0.000 0.840 338 G HN 0.488 nan 8.290 nan 0.000 0.505 339 S N -1.563 114.111 115.700 -0.043 0.000 2.634 339 S HA 0.671 5.144 4.470 0.005 0.000 0.296 339 S C -0.271 174.011 174.600 -0.530 0.000 1.104 339 S CA -1.075 57.015 58.200 -0.182 0.000 0.920 339 S CB 1.919 65.086 63.200 -0.054 0.000 1.111 339 S HN 1.128 nan 8.310 nan 0.000 0.493 340 Y N 3.240 123.143 120.300 -0.662 0.000 2.712 340 Y HA 0.282 4.835 4.550 0.005 0.000 0.333 340 Y C -1.392 174.311 175.900 -0.329 0.000 1.225 340 Y CA -0.780 56.940 58.100 -0.633 0.000 1.499 340 Y CB 0.682 38.971 38.460 -0.287 0.000 1.288 340 Y HN 0.569 nan 8.280 nan 0.000 0.575 341 P HA 0.098 nan 4.420 nan 0.000 0.267 341 P C -0.148 176.827 177.300 -0.542 0.000 1.289 341 P CA 0.485 62.913 63.100 -1.120 0.000 0.866 341 P CB 0.622 31.606 31.700 -1.194 0.000 1.309 342 E N -1.072 118.887 120.200 -0.403 0.000 2.250 342 E HA -0.015 4.338 4.350 0.005 0.000 0.192 342 E C -0.225 176.443 176.600 0.114 0.000 0.986 342 E CA 0.023 56.328 56.400 -0.158 0.000 0.849 342 E CB -0.865 28.758 29.700 -0.130 0.000 0.797 342 E HN 0.029 nan 8.360 nan 0.000 0.482 343 Y N 0.858 121.200 120.300 0.071 0.000 3.037 343 Y HA -0.253 4.300 4.550 0.005 0.000 0.204 343 Y C 0.043 176.055 175.900 0.187 0.000 1.275 343 Y CA 0.464 58.636 58.100 0.120 0.000 1.066 343 Y CB -2.278 36.245 38.460 0.105 0.000 1.305 343 Y HN -0.030 nan 8.280 nan 0.000 0.499 344 S N 1.769 117.647 115.700 0.297 0.000 2.416 344 S HA 0.537 5.011 4.470 0.005 0.000 0.287 344 S C 0.366 175.067 174.600 0.168 0.000 1.139 344 S CA -0.728 57.679 58.200 0.345 0.000 1.058 344 S CB 0.079 63.519 63.200 0.400 0.000 0.967 344 S HN 0.305 nan 8.310 nan 0.000 0.495 345 M N 8.071 127.708 119.600 0.062 0.000 3.003 345 M HA 0.274 4.757 4.480 0.005 0.000 0.221 345 M C -2.082 174.062 176.300 -0.260 0.000 1.126 345 M CA -2.208 52.956 55.300 -0.227 0.000 0.778 345 M CB 0.770 32.991 32.600 -0.632 0.000 1.380 345 M HN 0.439 nan 8.290 nan 0.000 0.508 346 P HA -0.075 nan 4.420 nan 0.000 0.219 346 P C 1.318 178.570 177.300 -0.081 0.000 1.154 346 P CA 1.099 64.156 63.100 -0.072 0.000 0.826 346 P CB 0.456 32.009 31.700 -0.245 0.000 0.795 347 K N -0.261 120.076 120.400 -0.104 0.000 2.155 347 K HA -0.034 4.289 4.320 0.005 0.000 0.203 347 K C 1.843 178.374 176.600 -0.114 0.000 1.052 347 K CA 1.343 57.575 56.287 -0.092 0.000 0.948 347 K CB -0.300 32.160 32.500 -0.067 0.000 0.728 347 K HN -0.026 nan 8.250 nan 0.000 0.448 348 T N 1.839 116.308 114.554 -0.142 0.000 2.821 348 T HA -0.118 4.235 4.350 0.005 0.000 0.267 348 T C 1.611 176.231 174.700 -0.132 0.000 1.046 348 T CA 0.821 62.843 62.100 -0.131 0.000 1.139 348 T CB -0.103 68.666 68.868 -0.164 0.000 0.871 348 T HN 0.096 nan 8.240 nan 0.000 0.454 349 L N 1.573 122.698 121.223 -0.164 0.000 1.994 349 L HA -0.044 4.299 4.340 0.005 0.000 0.208 349 L C 2.494 179.260 176.870 -0.172 0.000 1.071 349 L CA 1.637 56.444 54.840 -0.055 0.000 0.745 349 L CB -0.938 41.187 42.059 0.109 0.000 0.892 349 L HN 0.090 nan 8.230 nan 0.000 0.431 350 V N -0.549 119.320 119.914 -0.075 0.000 2.392 350 V HA -0.337 3.786 4.120 0.005 0.000 0.249 350 V C 2.527 178.450 176.094 -0.285 0.000 1.059 350 V CA 1.924 64.153 62.300 -0.117 0.000 1.051 350 V CB -0.830 31.031 31.823 0.063 0.000 0.658 350 V HN 0.563 nan 8.190 nan 0.000 0.455 351 Q N 0.046 119.655 119.800 -0.319 0.000 2.167 351 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 351 Q C 2.086 177.948 176.000 -0.230 0.000 0.970 351 Q CA 1.813 57.353 55.803 -0.438 0.000 0.855 351 Q CB -0.252 28.314 28.738 -0.287 0.000 0.911 351 Q HN 0.787 nan 8.270 nan 0.000 0.438 352 N N 0.053 118.634 118.700 -0.198 0.000 2.171 352 N HA -0.096 4.647 4.740 0.005 0.000 0.184 352 N C 1.575 176.924 175.510 -0.269 0.000 1.021 352 N CA 0.675 53.629 53.050 -0.160 0.000 0.854 352 N CB 0.115 38.533 38.487 -0.114 0.000 0.994 352 N HN 0.103 nan 8.380 nan 0.000 0.426 353 I N 1.565 121.838 120.570 -0.496 0.000 2.252 353 I HA -0.133 4.040 4.170 0.005 0.000 0.245 353 I C 2.497 178.366 176.117 -0.414 0.000 1.102 353 I CA 0.774 61.695 61.300 -0.633 0.000 1.385 353 I CB -1.651 35.590 38.000 -1.265 0.000 1.064 353 I HN 0.090 nan 8.210 nan 0.000 0.414 354 A N 0.838 123.454 122.820 -0.339 0.000 1.865 354 A HA -0.205 4.118 4.320 0.005 0.000 0.217 354 A C 2.457 179.983 177.584 -0.098 0.000 1.191 354 A CA 2.637 54.540 52.037 -0.223 0.000 0.623 354 A CB -1.192 17.748 19.000 -0.098 0.000 0.826 354 A HN 0.429 nan 8.150 nan 0.000 0.444 355 T N 0.618 115.160 114.554 -0.021 0.000 2.746 355 T HA -0.088 4.265 4.350 0.005 0.000 0.267 355 T C 1.842 176.528 174.700 -0.024 0.000 1.039 355 T CA 1.491 63.611 62.100 0.032 0.000 1.142 355 T CB -0.440 68.472 68.868 0.073 0.000 0.866 355 T HN 0.351 nan 8.240 nan 0.000 0.444 356 L N 0.935 122.118 121.223 -0.067 0.000 2.017 356 L HA -0.102 4.242 4.340 0.005 0.000 0.208 356 L C 3.135 179.965 176.870 -0.066 0.000 1.073 356 L CA 1.300 56.108 54.840 -0.053 0.000 0.745 356 L CB -0.815 41.206 42.059 -0.063 0.000 0.894 356 L HN 0.246 nan 8.230 nan 0.000 0.432 357 A N 0.298 123.045 122.820 -0.121 0.000 1.917 357 A HA -0.234 4.089 4.320 0.005 0.000 0.219 357 A C 2.061 179.594 177.584 -0.086 0.000 1.182 357 A CA 2.131 54.090 52.037 -0.129 0.000 0.633 357 A CB -0.590 18.284 19.000 -0.210 0.000 0.819 357 A HN 0.490 nan 8.150 nan 0.000 0.448 358 N N -0.358 118.299 118.700 -0.070 0.000 2.354 358 N HA -0.072 4.671 4.740 0.005 0.000 0.179 358 N C 1.510 177.012 175.510 -0.014 0.000 1.021 358 N CA 1.103 54.129 53.050 -0.039 0.000 0.887 358 N CB -0.283 38.191 38.487 -0.021 0.000 0.974 358 N HN 0.658 nan 8.380 nan 0.000 0.437 359 E N 0.843 121.038 120.200 -0.008 0.000 2.204 359 E HA -0.063 4.290 4.350 0.005 0.000 0.194 359 E C 1.178 177.781 176.600 0.006 0.000 0.989 359 E CA 0.808 57.212 56.400 0.006 0.000 0.824 359 E CB 0.108 29.815 29.700 0.013 0.000 0.756 359 E HN 0.357 nan 8.360 nan 0.000 0.477 360 K N -0.669 119.729 120.400 -0.003 0.000 2.379 360 K HA 0.103 4.426 4.320 0.005 0.000 0.194 360 K C 0.868 177.470 176.600 0.004 0.000 1.031 360 K CA 0.480 56.770 56.287 0.004 0.000 1.037 360 K CB 0.933 33.435 32.500 0.003 0.000 0.824 360 K HN 0.160 nan 8.250 nan 0.000 0.516 361 G N 2.333 111.131 108.800 -0.005 0.000 2.182 361 G HA2 -0.236 3.727 3.960 0.005 0.000 0.248 361 G HA3 -0.236 3.727 3.960 0.005 0.000 0.248 361 G C -0.084 174.818 174.900 0.002 0.000 1.042 361 G CA -0.230 44.870 45.100 0.000 0.000 0.775 361 G HN 0.204 nan 8.290 nan 0.000 0.501 362 I N 0.289 120.850 120.570 -0.016 0.000 2.359 362 I HA 0.355 4.529 4.170 0.005 0.000 0.294 362 I C 0.829 176.923 176.117 -0.038 0.000 0.987 362 I CA -1.146 60.146 61.300 -0.013 0.000 1.225 362 I CB 1.793 39.769 38.000 -0.040 0.000 1.366 362 I HN -0.133 nan 8.210 nan 0.000 0.466 363 V N 7.409 127.319 119.914 -0.007 0.000 2.470 363 V HA 0.147 4.270 4.120 0.005 0.000 0.276 363 V C 0.303 176.374 176.094 -0.038 0.000 1.040 363 V CA -0.201 62.095 62.300 -0.008 0.000 1.008 363 V CB 0.856 32.705 31.823 0.044 0.000 0.990 363 V HN 0.433 nan 8.190 nan 0.000 0.477 364 L N 6.060 127.219 121.223 -0.106 0.000 2.312 364 L HA 0.503 4.846 4.340 0.005 0.000 0.281 364 L C 0.169 177.062 176.870 0.039 0.000 1.070 364 L CA -0.029 54.701 54.840 -0.183 0.000 0.805 364 L CB 0.804 42.492 42.059 -0.617 0.000 1.174 364 L HN 0.587 nan 8.230 nan 0.000 0.434 365 N N 1.307 120.111 118.700 0.173 0.000 2.249 365 N HA 0.594 5.337 4.740 0.005 0.000 0.296 365 N C -0.504 175.338 175.510 0.554 0.000 1.051 365 N CA -0.410 52.864 53.050 0.374 0.000 0.815 365 N CB 2.425 41.043 38.487 0.219 0.000 1.487 365 N HN 0.682 nan 8.380 nan 0.000 0.475 366 G N -0.158 109.029 108.800 0.646 0.000 2.489 366 G HA2 0.651 4.614 3.960 0.005 0.000 0.327 366 G HA3 0.651 4.614 3.960 0.005 0.000 0.327 366 G C -1.032 174.074 174.900 0.343 0.000 1.189 366 G CA -0.227 45.151 45.100 0.463 0.000 0.962 366 G HN 0.466 nan 8.290 nan 0.000 0.486 367 E N -0.646 119.714 120.200 0.267 0.000 2.392 367 E HA 0.223 4.576 4.350 0.005 0.000 0.279 367 E C -0.955 175.790 176.600 0.242 0.000 0.964 367 E CA -0.907 55.599 56.400 0.176 0.000 0.777 367 E CB 1.871 31.604 29.700 0.056 0.000 1.249 367 E HN 0.648 nan 8.360 nan 0.000 0.449 368 N N 1.653 120.515 118.700 0.269 0.000 2.487 368 N HA 0.297 5.040 4.740 0.005 0.000 0.292 368 N C 0.126 175.700 175.510 0.106 0.000 1.108 368 N CA 0.017 53.203 53.050 0.226 0.000 0.956 368 N CB 1.817 40.505 38.487 0.334 0.000 1.176 368 N HN 0.446 nan 8.380 nan 0.000 0.484 369 A N 1.316 124.172 122.820 0.060 0.000 1.874 369 A HA 0.089 4.412 4.320 0.005 0.000 0.214 369 A C 0.648 178.252 177.584 0.034 0.000 1.189 369 A CA 1.004 53.065 52.037 0.039 0.000 0.615 369 A CB -0.156 18.862 19.000 0.031 0.000 0.830 369 A HN 0.529 nan 8.150 nan 0.000 0.443 370 L N -1.257 119.981 121.223 0.025 0.000 2.286 370 L HA 0.496 4.839 4.340 0.005 0.000 0.265 370 L C 0.438 177.333 176.870 0.042 0.000 1.012 370 L CA -0.590 54.259 54.840 0.015 0.000 0.818 370 L CB 1.236 43.282 42.059 -0.022 0.000 1.337 370 L HN 0.059 nan 8.230 nan 0.000 0.438 371 S N 1.000 116.722 115.700 0.036 0.000 2.560 371 S HA 0.368 4.841 4.470 0.005 0.000 0.284 371 S C 0.068 174.690 174.600 0.037 0.000 1.327 371 S CA -0.101 58.130 58.200 0.051 0.000 1.055 371 S CB -0.000 63.223 63.200 0.038 0.000 0.868 371 S HN 0.282 nan 8.310 nan 0.000 0.506 372 I N 2.426 123.031 120.570 0.058 0.000 2.321 372 I HA 0.294 4.468 4.170 0.005 0.000 0.291 372 I C 1.290 177.358 176.117 -0.081 0.000 0.998 372 I CA -0.262 61.019 61.300 -0.031 0.000 1.227 372 I CB 1.433 39.413 38.000 -0.032 0.000 1.368 372 I HN 0.840 nan 8.210 nan 0.000 0.466 373 G N 5.063 113.801 108.800 -0.103 0.000 2.833 373 G HA2 0.034 3.998 3.960 0.005 0.000 0.210 373 G HA3 0.034 3.998 3.960 0.005 0.000 0.210 373 G C 0.149 174.975 174.900 -0.125 0.000 1.139 373 G CA 0.042 45.095 45.100 -0.078 0.000 0.771 373 G HN 0.692 nan 8.290 nan 0.000 0.535 374 N N -1.784 116.790 118.700 -0.209 0.000 2.416 374 N HA 0.235 4.979 4.740 0.005 0.000 0.276 374 N C 0.420 175.741 175.510 -0.315 0.000 1.261 374 N CA -0.742 52.190 53.050 -0.198 0.000 0.790 374 N CB 1.500 39.925 38.487 -0.103 0.000 1.554 374 N HN -0.114 nan 8.380 nan 0.000 0.481 375 E N -0.341 119.756 120.200 -0.172 0.000 2.147 375 E HA -0.336 4.017 4.350 0.005 0.000 0.199 375 E C 0.763 177.335 176.600 -0.045 0.000 1.005 375 E CA 1.411 57.776 56.400 -0.058 0.000 0.810 375 E CB 0.107 29.827 29.700 0.033 0.000 0.736 375 E HN 0.589 nan 8.360 nan 0.000 0.460 376 E N 0.747 120.907 120.200 -0.067 0.000 2.033 376 E HA -0.226 4.127 4.350 0.005 0.000 0.199 376 E C 1.896 178.462 176.600 -0.057 0.000 1.011 376 E CA 1.527 57.900 56.400 -0.045 0.000 0.815 376 E CB -0.202 29.470 29.700 -0.046 0.000 0.755 376 E HN 0.419 nan 8.360 nan 0.000 0.451 377 E N -0.716 119.417 120.200 -0.112 0.000 2.160 377 E HA -0.195 4.158 4.350 0.005 0.000 0.195 377 E C 2.050 178.637 176.600 -0.021 0.000 0.991 377 E CA 0.903 57.248 56.400 -0.092 0.000 0.810 377 E CB -0.224 29.400 29.700 -0.126 0.000 0.742 377 E HN 0.304 nan 8.360 nan 0.000 0.466 378 Y N 1.005 121.286 120.300 -0.032 0.000 2.293 378 Y HA -0.072 4.481 4.550 0.005 0.000 0.291 378 Y C 1.988 177.800 175.900 -0.147 0.000 1.137 378 Y CA 0.594 58.646 58.100 -0.079 0.000 1.202 378 Y CB -0.196 38.246 38.460 -0.029 0.000 0.990 378 Y HN -0.085 nan 8.280 nan 0.000 0.537 379 K N -0.169 120.268 120.400 0.062 0.000 2.155 379 K HA -0.090 4.233 4.320 0.005 0.000 0.203 379 K C 2.150 178.720 176.600 -0.050 0.000 1.052 379 K CA 0.717 57.003 56.287 -0.002 0.000 0.948 379 K CB -0.008 32.500 32.500 0.014 0.000 0.728 379 K HN 0.284 nan 8.250 nan 0.000 0.448 380 R N 0.251 120.716 120.500 -0.059 0.000 2.073 380 R HA -0.054 4.289 4.340 0.005 0.000 0.229 380 R C 2.265 178.464 176.300 -0.168 0.000 1.120 380 R CA 0.928 56.978 56.100 -0.083 0.000 0.967 380 R CB -0.316 29.941 30.300 -0.073 0.000 0.862 380 R HN -0.025 nan 8.270 nan 0.000 0.436 381 V N 1.278 121.052 119.914 -0.234 0.000 2.343 381 V HA -0.242 3.881 4.120 0.005 0.000 0.247 381 V C 2.485 178.237 176.094 -0.570 0.000 1.051 381 V CA 1.956 63.976 62.300 -0.465 0.000 1.036 381 V CB -0.713 30.723 31.823 -0.646 0.000 0.654 381 V HN 0.392 nan 8.190 nan 0.000 0.451 382 A N -0.183 122.381 122.820 -0.425 0.000 1.908 382 A HA -0.311 4.012 4.320 0.005 0.000 0.218 382 A C 2.263 179.678 177.584 -0.282 0.000 1.181 382 A CA 2.192 53.991 52.037 -0.396 0.000 0.627 382 A CB -0.546 18.399 19.000 -0.091 0.000 0.818 382 A HN 0.654 nan 8.150 nan 0.000 0.445 383 E N -1.106 118.985 120.200 -0.181 0.000 2.077 383 E HA -0.210 4.143 4.350 0.005 0.000 0.193 383 E C 2.006 178.524 176.600 -0.135 0.000 0.989 383 E CA 1.638 57.958 56.400 -0.132 0.000 0.800 383 E CB -0.146 29.518 29.700 -0.059 0.000 0.746 383 E HN 0.476 nan 8.360 nan 0.000 0.452 384 M N 0.306 119.807 119.600 -0.165 0.000 2.098 384 M HA 0.010 4.493 4.480 0.005 0.000 0.262 384 M C 2.486 178.725 176.300 -0.101 0.000 1.072 384 M CA 1.487 56.743 55.300 -0.074 0.000 1.133 384 M CB -1.310 31.125 32.600 -0.276 0.000 1.344 384 M HN 0.255 nan 8.290 nan 0.000 0.414 385 A N 0.131 122.632 122.820 -0.531 0.000 1.865 385 A HA -0.169 4.154 4.320 0.005 0.000 0.217 385 A C 1.889 179.314 177.584 -0.265 0.000 1.191 385 A CA 1.746 53.421 52.037 -0.604 0.000 0.623 385 A CB -0.962 17.419 19.000 -1.031 0.000 0.826 385 A HN 0.395 nan 8.150 nan 0.000 0.444 386 F N -0.428 119.415 119.950 -0.178 0.000 2.512 386 F HA 0.089 4.619 4.527 0.005 0.000 0.296 386 F C 1.802 177.499 175.800 -0.171 0.000 1.110 386 F CA 0.931 58.813 58.000 -0.196 0.000 1.446 386 F CB -0.646 38.175 39.000 -0.297 0.000 1.092 386 F HN 0.253 nan 8.300 nan 0.000 0.554 387 N N -2.161 116.495 118.700 -0.074 0.000 2.299 387 N HA -0.003 4.740 4.740 0.005 0.000 0.187 387 N C 0.224 175.502 175.510 -0.387 0.000 1.099 387 N CA 0.237 53.079 53.050 -0.347 0.000 0.867 387 N CB 0.052 37.988 38.487 -0.918 0.000 0.974 387 N HN 0.162 nan 8.380 nan 0.000 0.477 388 Y N 0.324 120.656 120.300 0.053 0.000 2.696 388 Y HA 0.292 4.845 4.550 0.005 0.000 0.260 388 Y C 0.315 176.257 175.900 0.070 0.000 1.165 388 Y CA -0.545 57.623 58.100 0.114 0.000 1.189 388 Y CB -0.065 38.526 38.460 0.218 0.000 1.180 388 Y HN 0.017 nan 8.280 nan 0.000 0.538 389 N N 0.713 119.520 118.700 0.179 0.000 2.758 389 N HA -0.232 4.511 4.740 0.005 0.000 0.248 389 N C -0.986 174.577 175.510 0.088 0.000 1.076 389 N CA -0.018 53.100 53.050 0.114 0.000 0.696 389 N CB -1.075 37.431 38.487 0.031 0.000 0.979 389 N HN 0.168 nan 8.380 nan 0.000 0.550 390 F N 0.448 120.464 119.950 0.110 0.000 2.495 390 F HA 0.245 4.775 4.527 0.005 0.000 0.365 390 F C 1.634 177.573 175.800 0.231 0.000 1.090 390 F CA 0.488 58.578 58.000 0.151 0.000 1.235 390 F CB 0.947 40.032 39.000 0.141 0.000 1.119 390 F HN 0.177 nan 8.300 nan 0.000 0.562 391 A N 2.886 125.886 122.820 0.300 0.000 2.169 391 A HA 0.485 4.808 4.320 0.005 0.000 0.212 391 A C 0.995 178.747 177.584 0.280 0.000 1.153 391 A CA 0.901 53.094 52.037 0.261 0.000 0.756 391 A CB -0.571 18.525 19.000 0.160 0.000 0.813 391 A HN 0.852 nan 8.150 nan 0.000 0.471 392 G N -1.845 107.193 108.800 0.396 0.000 2.703 392 G HA2 0.459 4.422 3.960 0.005 0.000 0.294 392 G HA3 0.459 4.422 3.960 0.005 0.000 0.294 392 G C -1.722 173.466 174.900 0.479 0.000 1.451 392 G CA -0.474 44.807 45.100 0.301 0.000 0.869 392 G HN 0.344 nan 8.290 nan 0.000 0.516 393 F N 1.540 121.605 119.950 0.191 0.000 2.536 393 F HA 0.712 5.242 4.527 0.005 0.000 0.322 393 F C -0.372 175.627 175.800 0.331 0.000 1.144 393 F CA -0.871 57.269 58.000 0.233 0.000 0.924 393 F CB 2.323 41.443 39.000 0.200 0.000 1.181 393 F HN 0.360 nan 8.300 nan 0.000 0.438 394 T N 7.751 122.060 114.554 -0.408 0.000 2.756 394 T HA 0.415 4.768 4.350 0.005 0.000 0.290 394 T C -0.779 173.494 174.700 -0.712 0.000 0.985 394 T CA -0.393 61.531 62.100 -0.292 0.000 0.955 394 T CB 0.890 69.740 68.868 -0.029 0.000 0.930 394 T HN 0.557 nan 8.240 nan 0.000 0.451 395 L N 4.860 125.769 121.223 -0.524 0.000 2.331 395 L HA 0.473 4.816 4.340 0.005 0.000 0.278 395 L C -0.621 176.167 176.870 -0.137 0.000 1.106 395 L CA -0.495 54.160 54.840 -0.308 0.000 0.824 395 L CB 0.523 42.558 42.059 -0.039 0.000 1.142 395 L HN 0.448 nan 8.230 nan 0.000 0.443 396 L N 6.955 128.161 121.223 -0.028 0.000 2.294 396 L HA 0.561 4.904 4.340 0.005 0.000 0.283 396 L C -0.532 176.368 176.870 0.050 0.000 1.015 396 L CA -0.093 54.753 54.840 0.010 0.000 0.831 396 L CB 0.686 42.765 42.059 0.034 0.000 1.217 396 L HN 0.836 nan 8.230 nan 0.000 0.420 397 R N 2.169 122.688 120.500 0.032 0.000 2.869 397 R HA 0.165 4.508 4.340 0.005 0.000 0.263 397 R C 0.146 176.444 176.300 -0.003 0.000 1.066 397 R CA -0.648 55.460 56.100 0.014 0.000 0.960 397 R CB 1.666 31.992 30.300 0.043 0.000 1.221 397 R HN 0.478 nan 8.270 nan 0.000 0.474 398 Y N 1.663 121.871 120.300 -0.154 0.000 1.980 398 Y HA -0.431 4.122 4.550 0.005 0.000 0.249 398 Y C 1.855 177.597 175.900 -0.264 0.000 1.215 398 Y CA 2.830 60.805 58.100 -0.208 0.000 1.075 398 Y CB -0.085 38.295 38.460 -0.134 0.000 0.894 398 Y HN 0.615 nan 8.280 nan 0.000 0.503 399 Q N 0.165 119.930 119.800 -0.059 0.000 2.297 399 Q HA -0.182 4.161 4.340 0.005 0.000 0.208 399 Q C 1.641 177.494 176.000 -0.246 0.000 0.981 399 Q CA 1.621 57.214 55.803 -0.350 0.000 0.876 399 Q CB -0.260 28.431 28.738 -0.077 0.000 0.921 399 Q HN 0.584 nan 8.270 nan 0.000 0.446 400 D N -0.638 119.701 120.400 -0.101 0.000 2.117 400 D HA -0.114 4.529 4.640 0.005 0.000 0.198 400 D C 1.872 178.176 176.300 0.006 0.000 0.982 400 D CA 1.681 55.676 54.000 -0.009 0.000 0.828 400 D CB -0.029 40.798 40.800 0.045 0.000 0.967 400 D HN 0.360 nan 8.370 nan 0.000 0.464 401 V N -2.154 117.724 119.914 -0.059 0.000 3.125 401 V HA 0.125 4.248 4.120 0.005 0.000 0.249 401 V C 2.068 178.134 176.094 -0.047 0.000 1.113 401 V CA 0.259 62.558 62.300 -0.002 0.000 1.106 401 V CB -0.198 31.610 31.823 -0.025 0.000 0.768 401 V HN -0.095 nan 8.190 nan 0.000 0.468 402 M N 0.542 119.980 119.600 -0.270 0.000 2.296 402 M HA 0.129 4.612 4.480 0.005 0.000 0.265 402 M C 0.848 177.123 176.300 -0.041 0.000 1.064 402 M CA 1.523 56.651 55.300 -0.287 0.000 1.109 402 M CB -0.406 31.667 32.600 -0.879 0.000 1.396 402 M HN 0.511 nan 8.290 nan 0.000 0.430 403 Y N -0.719 119.589 120.300 0.014 0.000 2.722 403 Y HA 0.476 5.029 4.550 0.005 0.000 0.314 403 Y C -0.424 175.508 175.900 0.054 0.000 1.008 403 Y CA -1.351 56.769 58.100 0.033 0.000 1.294 403 Y CB -0.574 37.904 38.460 0.030 0.000 1.231 403 Y HN 0.238 nan 8.280 nan 0.000 0.558 404 N N -0.016 118.807 118.700 0.205 0.000 2.976 404 N HA 0.126 4.869 4.740 0.005 0.000 0.249 404 N C -0.286 175.339 175.510 0.191 0.000 1.258 404 N CA -0.069 53.081 53.050 0.167 0.000 0.864 404 N CB 0.508 39.080 38.487 0.141 0.000 1.551 404 N HN 0.178 nan 8.380 nan 0.000 0.607 405 N N 0.263 119.080 118.700 0.195 0.000 2.309 405 N HA -0.151 4.592 4.740 0.005 0.000 0.182 405 N C 1.542 177.178 175.510 0.210 0.000 1.018 405 N CA 1.350 54.547 53.050 0.245 0.000 0.876 405 N CB 0.166 38.777 38.487 0.206 0.000 0.972 405 N HN 0.566 nan 8.380 nan 0.000 0.434 406 S N 0.953 116.751 115.700 0.163 0.000 2.371 406 S HA -0.056 4.417 4.470 0.005 0.000 0.224 406 S C 1.921 176.627 174.600 0.177 0.000 1.029 406 S CA 0.442 58.730 58.200 0.147 0.000 0.978 406 S CB -0.459 62.809 63.200 0.113 0.000 0.833 406 S HN 0.104 nan 8.310 nan 0.000 0.466 407 L N 0.934 122.276 121.223 0.198 0.000 2.083 407 L HA 0.145 4.488 4.340 0.005 0.000 0.209 407 L C 2.586 179.657 176.870 0.335 0.000 1.083 407 L CA 1.812 56.824 54.840 0.286 0.000 0.752 407 L CB -0.865 41.348 42.059 0.257 0.000 0.899 407 L HN 0.390 nan 8.230 nan 0.000 0.433 408 M N -0.860 118.881 119.600 0.235 0.000 2.213 408 M HA -0.049 4.434 4.480 0.005 0.000 0.263 408 M C 1.988 178.367 176.300 0.133 0.000 1.062 408 M CA 1.949 57.347 55.300 0.164 0.000 1.105 408 M CB -1.059 31.625 32.600 0.140 0.000 1.385 408 M HN 0.173 nan 8.290 nan 0.000 0.417 409 G N -0.426 108.462 108.800 0.147 0.000 2.421 409 G HA2 -0.161 3.802 3.960 0.005 0.000 0.217 409 G HA3 -0.161 3.802 3.960 0.005 0.000 0.217 409 G C 1.626 176.584 174.900 0.097 0.000 1.143 409 G CA 0.619 45.781 45.100 0.102 0.000 0.784 409 G HN 0.514 nan 8.290 nan 0.000 0.541 410 K N -0.632 119.869 120.400 0.169 0.000 2.155 410 K HA 0.074 4.397 4.320 0.005 0.000 0.203 410 K C 2.045 178.688 176.600 0.072 0.000 1.052 410 K CA 0.611 57.011 56.287 0.189 0.000 0.948 410 K CB -0.215 32.493 32.500 0.348 0.000 0.728 410 K HN 0.323 nan 8.250 nan 0.000 0.448 411 F N 2.462 122.309 119.950 -0.171 0.000 2.146 411 F HA -0.156 4.374 4.527 0.005 0.000 0.298 411 F C 2.276 177.891 175.800 -0.308 0.000 1.096 411 F CA 1.461 59.172 58.000 -0.481 0.000 1.275 411 F CB 0.064 38.806 39.000 -0.430 0.000 1.008 411 F HN -0.182 nan 8.300 nan 0.000 0.480 412 K N -0.020 120.382 120.400 0.003 0.000 2.057 412 K HA -0.245 4.078 4.320 0.005 0.000 0.207 412 K C 1.844 178.356 176.600 -0.148 0.000 1.049 412 K CA 1.996 58.232 56.287 -0.085 0.000 0.931 412 K CB -0.407 32.050 32.500 -0.072 0.000 0.714 412 K HN 0.289 nan 8.250 nan 0.000 0.440 413 D N -0.128 120.206 120.400 -0.111 0.000 2.084 413 D HA -0.120 4.523 4.640 0.005 0.000 0.196 413 D C 1.771 177.981 176.300 -0.151 0.000 0.985 413 D CA 0.976 54.916 54.000 -0.101 0.000 0.826 413 D CB 0.139 40.915 40.800 -0.042 0.000 0.978 413 D HN 0.056 nan 8.370 nan 0.000 0.456 414 L N -0.195 120.913 121.223 -0.192 0.000 2.162 414 L HA 0.053 4.396 4.340 0.005 0.000 0.205 414 L C 1.734 178.456 176.870 -0.248 0.000 1.086 414 L CA 0.897 55.620 54.840 -0.195 0.000 0.778 414 L CB -0.838 41.136 42.059 -0.141 0.000 0.928 414 L HN 0.211 nan 8.230 nan 0.000 0.446 415 L N -1.444 119.427 121.223 -0.586 0.000 2.781 415 L HA 0.342 4.685 4.340 0.005 0.000 0.245 415 L C 1.473 178.065 176.870 -0.463 0.000 1.118 415 L CA 0.440 54.919 54.840 -0.601 0.000 0.918 415 L CB -0.885 40.535 42.059 -1.066 0.000 1.246 415 L HN 0.191 nan 8.230 nan 0.000 0.526 416 G N 0.493 108.965 108.800 -0.546 0.000 3.939 416 G HA2 0.397 4.360 3.960 0.005 0.000 0.268 416 G HA3 0.397 4.360 3.960 0.005 0.000 0.268 416 G C -0.351 174.488 174.900 -0.103 0.000 1.172 416 G CA 0.026 44.996 45.100 -0.217 0.000 1.614 416 G HN -0.051 nan 8.290 nan 0.000 0.639 417 V N 0.369 120.292 119.914 0.014 0.000 2.612 417 V HA 0.527 4.650 4.120 0.005 0.000 0.301 417 V C 0.215 176.347 176.094 0.064 0.000 1.046 417 V CA -0.297 61.997 62.300 -0.010 0.000 0.946 417 V CB 2.187 33.946 31.823 -0.107 0.000 1.003 417 V HN 0.308 nan 8.190 nan 0.000 0.459 418 T N 6.827 121.367 114.554 -0.023 0.000 2.756 418 T HA 0.393 4.746 4.350 0.005 0.000 0.290 418 T C -2.669 172.000 174.700 -0.052 0.000 0.985 418 T CA -0.980 61.108 62.100 -0.020 0.000 0.955 418 T CB 1.447 70.288 68.868 -0.044 0.000 0.930 418 T HN 0.494 nan 8.240 nan 0.000 0.451 419 P HA 0.294 nan 4.420 nan 0.000 0.271 419 P C -0.842 176.415 177.300 -0.072 0.000 1.220 419 P CA -0.292 62.770 63.100 -0.063 0.000 0.768 419 P CB 1.095 32.789 31.700 -0.010 0.000 0.848 420 V N 5.252 125.105 119.914 -0.101 0.000 2.760 420 V HA 0.333 4.456 4.120 0.005 0.000 0.309 420 V C -0.127 175.916 176.094 -0.086 0.000 1.077 420 V CA -1.103 61.141 62.300 -0.094 0.000 0.910 420 V CB 2.039 33.788 31.823 -0.124 0.000 1.008 420 V HN 0.425 nan 8.190 nan 0.000 0.424 421 M N 6.186 125.753 119.600 -0.055 0.000 2.217 421 M HA 0.409 4.892 4.480 0.005 0.000 0.352 421 M C -0.631 175.662 176.300 -0.011 0.000 1.376 421 M CA 0.323 55.604 55.300 -0.031 0.000 1.107 421 M CB 0.575 33.163 32.600 -0.019 0.000 1.723 421 M HN 0.564 nan 8.290 nan 0.000 0.461 422 Q N 1.946 121.758 119.800 0.020 0.000 2.379 422 Q HA 0.418 4.761 4.340 0.005 0.000 0.278 422 Q C -1.047 175.018 176.000 0.109 0.000 1.068 422 Q CA -0.488 55.379 55.803 0.106 0.000 0.816 422 Q CB 2.393 31.254 28.738 0.205 0.000 1.387 422 Q HN 0.550 nan 8.270 nan 0.000 0.413 423 T N 2.331 116.968 114.554 0.138 0.000 2.733 423 T HA 0.428 4.781 4.350 0.005 0.000 0.294 423 T C 0.408 175.163 174.700 0.091 0.000 0.956 423 T CA -0.464 61.690 62.100 0.090 0.000 0.987 423 T CB 0.272 69.182 68.868 0.070 0.000 0.920 423 T HN 0.244 nan 8.240 nan 0.000 0.470 424 I N 4.003 124.603 120.570 0.049 0.000 2.396 424 I HA 0.425 4.599 4.170 0.005 0.000 0.292 424 I C 0.095 176.262 176.117 0.084 0.000 0.999 424 I CA -0.856 60.460 61.300 0.026 0.000 1.310 424 I CB 1.224 39.185 38.000 -0.064 0.000 1.404 424 I HN 0.314 nan 8.210 nan 0.000 0.496 425 V N 6.600 126.587 119.914 0.123 0.000 2.638 425 V HA 0.518 4.641 4.120 0.005 0.000 0.306 425 V C -0.314 175.887 176.094 0.179 0.000 1.052 425 V CA -0.707 61.668 62.300 0.126 0.000 0.885 425 V CB 2.583 34.453 31.823 0.077 0.000 0.999 425 V HN 0.419 nan 8.190 nan 0.000 0.424 426 V N 4.745 124.790 119.914 0.218 0.000 2.483 426 V HA 0.522 4.645 4.120 0.005 0.000 0.297 426 V C -0.104 176.149 176.094 0.264 0.000 1.027 426 V CA -0.881 61.581 62.300 0.270 0.000 0.855 426 V CB 1.818 33.849 31.823 0.347 0.000 0.995 426 V HN 0.824 nan 8.190 nan 0.000 0.424 427 K N 2.686 123.220 120.400 0.224 0.000 2.168 427 K HA 0.503 4.826 4.320 0.005 0.000 0.239 427 K C 0.156 176.890 176.600 0.223 0.000 0.999 427 K CA -0.848 55.551 56.287 0.186 0.000 0.900 427 K CB 0.754 33.327 32.500 0.121 0.000 1.111 427 K HN 0.659 nan 8.250 nan 0.000 0.452 428 N N -0.518 118.285 118.700 0.173 0.000 2.721 428 N HA -0.157 4.586 4.740 0.005 0.000 0.249 428 N C -0.652 174.911 175.510 0.088 0.000 1.072 428 N CA 0.477 53.614 53.050 0.145 0.000 0.710 428 N CB -1.635 36.945 38.487 0.155 0.000 0.993 428 N HN 0.230 nan 8.380 nan 0.000 0.547 429 V N 1.891 121.818 119.914 0.022 0.000 2.508 429 V HA 0.162 4.285 4.120 0.005 0.000 0.281 429 V C -1.219 174.633 176.094 -0.402 0.000 1.041 429 V CA -0.807 61.249 62.300 -0.406 0.000 1.016 429 V CB 1.173 32.819 31.823 -0.295 0.000 0.984 429 V HN 0.081 nan 8.190 nan 0.000 0.478 430 P HA 0.107 nan 4.420 nan 0.000 0.219 430 P C 0.026 177.144 177.300 -0.303 0.000 1.832 430 P CA -0.162 62.741 63.100 -0.328 0.000 1.014 430 P CB 0.044 31.583 31.700 -0.268 0.000 1.939 431 T N 1.122 115.536 114.554 -0.234 0.000 2.776 431 T HA 0.167 4.520 4.350 0.005 0.000 0.292 431 T C 0.207 174.844 174.700 -0.106 0.000 0.921 431 T CA 0.467 62.456 62.100 -0.185 0.000 1.038 431 T CB -0.346 68.496 68.868 -0.043 0.000 0.910 431 T HN 0.133 nan 8.240 nan 0.000 0.536 432 T N 4.148 118.636 114.554 -0.109 0.000 2.847 432 T HA 0.436 4.789 4.350 0.005 0.000 0.279 432 T C 0.524 175.186 174.700 -0.063 0.000 0.984 432 T CA -0.794 61.262 62.100 -0.074 0.000 0.988 432 T CB 0.337 69.170 68.868 -0.059 0.000 1.040 432 T HN 0.542 nan 8.240 nan 0.000 0.528 433 I N 2.534 123.074 120.570 -0.051 0.000 2.821 433 I HA 0.278 4.451 4.170 0.005 0.000 0.294 433 I C 1.367 177.466 176.117 -0.030 0.000 1.210 433 I CA 2.091 63.367 61.300 -0.039 0.000 1.430 433 I CB 0.075 38.054 38.000 -0.034 0.000 1.356 433 I HN 0.942 nan 8.210 nan 0.000 0.563 434 G N 4.475 113.263 108.800 -0.020 0.000 2.284 434 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 434 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 434 G C 0.196 175.081 174.900 -0.025 0.000 1.009 434 G CA -0.009 45.083 45.100 -0.014 0.000 0.625 434 G HN 0.595 nan 8.290 nan 0.000 0.501 435 D N 1.775 122.140 120.400 -0.058 0.000 2.378 435 D HA 0.509 5.152 4.640 0.005 0.000 0.238 435 D C 0.673 176.856 176.300 -0.195 0.000 1.180 435 D CA 1.380 55.304 54.000 -0.127 0.000 0.895 435 D CB 0.879 41.567 40.800 -0.186 0.000 1.192 435 D HN 0.408 nan 8.370 nan 0.000 0.438 436 T N -1.135 113.243 114.554 -0.294 0.000 2.909 436 T HA 0.538 4.891 4.350 0.005 0.000 0.299 436 T C -0.373 173.909 174.700 -0.697 0.000 1.073 436 T CA -0.857 60.968 62.100 -0.458 0.000 0.999 436 T CB 1.598 70.358 68.868 -0.180 0.000 1.098 436 T HN 0.033 nan 8.240 nan 0.000 0.477 437 V N 2.203 121.482 119.914 -1.057 0.000 2.513 437 V HA 0.615 4.738 4.120 0.005 0.000 0.299 437 V C -1.352 174.270 176.094 -0.786 0.000 1.035 437 V CA -0.736 61.049 62.300 -0.857 0.000 0.889 437 V CB 1.085 32.309 31.823 -0.999 0.000 0.988 437 V HN 0.859 nan 8.190 nan 0.000 0.440 438 Y N 4.052 123.900 120.300 -0.752 0.000 2.570 438 Y HA 0.768 5.320 4.550 0.005 0.000 0.345 438 Y C 0.116 175.663 175.900 -0.588 0.000 1.014 438 Y CA -1.029 56.626 58.100 -0.741 0.000 1.063 438 Y CB 2.068 39.877 38.460 -1.085 0.000 1.272 438 Y HN 0.577 nan 8.280 nan 0.000 0.477 439 I N -0.750 119.791 120.570 -0.049 0.000 2.608 439 I HA 0.836 5.009 4.170 0.005 0.000 0.295 439 I C -0.813 175.463 176.117 0.264 0.000 1.049 439 I CA -0.714 60.676 61.300 0.150 0.000 1.063 439 I CB 2.356 40.422 38.000 0.111 0.000 1.248 439 I HN 0.527 nan 8.210 nan 0.000 0.424 440 T N 2.720 117.522 114.554 0.414 0.000 2.909 440 T HA 0.837 5.190 4.350 0.005 0.000 0.299 440 T C -0.438 174.231 174.700 -0.051 0.000 1.073 440 T CA -0.286 61.982 62.100 0.280 0.000 0.999 440 T CB 1.838 71.033 68.868 0.546 0.000 1.098 440 T HN 1.129 nan 8.240 nan 0.000 0.477 441 G N 1.302 109.842 108.800 -0.432 0.000 2.866 441 G HA2 0.353 4.316 3.960 0.005 0.000 0.289 441 G HA3 0.353 4.316 3.960 0.005 0.000 0.289 441 G C 0.553 174.671 174.900 -1.302 0.000 1.396 441 G CA -0.216 44.344 45.100 -0.900 0.000 0.848 441 G HN 0.842 nan 8.290 nan 0.000 0.515 442 N N -1.236 116.867 118.700 -0.994 0.000 2.270 442 N HA -0.006 4.737 4.740 0.005 0.000 0.181 442 N C 0.947 176.308 175.510 -0.249 0.000 1.016 442 N CA 0.229 52.940 53.050 -0.564 0.000 0.870 442 N CB 0.239 38.691 38.487 -0.058 0.000 0.979 442 N HN 0.235 nan 8.380 nan 0.000 0.431 443 R N -0.214 120.158 120.500 -0.213 0.000 2.528 443 R HA 0.371 4.714 4.340 0.005 0.000 0.271 443 R C 0.902 177.110 176.300 -0.153 0.000 1.056 443 R CA 0.030 56.040 56.100 -0.151 0.000 1.117 443 R CB 0.808 31.006 30.300 -0.172 0.000 1.085 443 R HN 0.187 nan 8.270 nan 0.000 0.530 444 A N 1.946 124.707 122.820 -0.098 0.000 2.070 444 A HA -0.162 4.161 4.320 0.005 0.000 0.220 444 A C 1.469 178.990 177.584 -0.105 0.000 1.159 444 A CA 1.358 53.358 52.037 -0.062 0.000 0.656 444 A CB -0.307 18.706 19.000 0.022 0.000 0.800 444 A HN 0.816 nan 8.150 nan 0.000 0.453 445 E N 0.037 120.094 120.200 -0.238 0.000 2.418 445 E HA -0.037 4.317 4.350 0.005 0.000 0.197 445 E C 1.128 177.589 176.600 -0.232 0.000 1.026 445 E CA 0.581 56.773 56.400 -0.347 0.000 0.862 445 E CB -0.267 29.052 29.700 -0.636 0.000 0.799 445 E HN 0.664 nan 8.360 nan 0.000 0.518 446 L N -0.262 120.843 121.223 -0.198 0.000 2.808 446 L HA 0.329 4.672 4.340 0.005 0.000 0.246 446 L C 1.044 177.854 176.870 -0.099 0.000 1.153 446 L CA 0.262 55.004 54.840 -0.164 0.000 0.956 446 L CB 0.568 42.499 42.059 -0.213 0.000 1.270 446 L HN 0.288 nan 8.230 nan 0.000 0.528 447 G N -0.766 107.991 108.800 -0.072 0.000 2.159 447 G HA2 -0.282 3.681 3.960 0.005 0.000 0.227 447 G HA3 -0.282 3.681 3.960 0.005 0.000 0.227 447 G C 0.551 175.499 174.900 0.079 0.000 0.986 447 G CA 0.061 45.189 45.100 0.047 0.000 0.651 447 G HN 0.179 nan 8.290 nan 0.000 0.523 448 S N -1.782 113.893 115.700 -0.040 0.000 3.549 448 S HA -0.311 4.163 4.470 0.005 0.000 0.366 448 S C 1.125 175.825 174.600 0.167 0.000 1.012 448 S CA 1.809 60.014 58.200 0.008 0.000 1.141 448 S CB -2.048 61.208 63.200 0.093 0.000 0.910 448 S HN 1.806 nan 8.310 nan 0.000 0.471 449 W N -1.765 119.606 121.300 0.118 0.000 2.303 449 W HA -0.257 4.406 4.660 0.005 0.000 0.267 449 W C 0.391 176.979 176.519 0.114 0.000 1.054 449 W CA 0.605 58.016 57.345 0.110 0.000 0.501 449 W CB -1.558 27.919 29.460 0.028 0.000 2.076 449 W HN 0.626 nan 8.180 nan 0.000 1.317 450 D N 0.115 120.697 120.400 0.304 0.000 2.372 450 D HA 0.299 4.942 4.640 0.005 0.000 0.243 450 D C 1.383 177.788 176.300 0.175 0.000 1.121 450 D CA 1.468 55.588 54.000 0.200 0.000 0.898 450 D CB 1.011 41.918 40.800 0.179 0.000 1.202 450 D HN 0.065 nan 8.370 nan 0.000 0.428 451 T N -0.682 113.900 114.554 0.047 0.000 2.975 451 T HA 0.089 4.442 4.350 0.005 0.000 0.261 451 T C 1.129 175.797 174.700 -0.053 0.000 0.984 451 T CA -0.346 61.727 62.100 -0.044 0.000 0.911 451 T CB 0.149 68.771 68.868 -0.409 0.000 1.127 451 T HN 0.411 nan 8.240 nan 0.000 0.514 452 K N 0.875 121.222 120.400 -0.090 0.000 2.287 452 K HA 0.282 4.605 4.320 0.005 0.000 0.199 452 K C 1.876 178.388 176.600 -0.147 0.000 1.061 452 K CA 0.133 56.347 56.287 -0.123 0.000 0.976 452 K CB 0.134 32.568 32.500 -0.110 0.000 0.898 452 K HN 0.249 nan 8.250 nan 0.000 0.492 453 Q N 0.067 119.731 119.800 -0.227 0.000 2.178 453 Q HA 0.066 4.409 4.340 0.005 0.000 0.195 453 Q C 1.173 177.098 176.000 -0.123 0.000 0.960 453 Q CA 1.005 56.621 55.803 -0.310 0.000 0.843 453 Q CB 0.202 28.491 28.738 -0.748 0.000 0.927 453 Q HN 0.327 nan 8.270 nan 0.000 0.487 454 Y N 0.509 120.803 120.300 -0.011 0.000 2.468 454 Y HA 0.224 4.777 4.550 0.005 0.000 0.268 454 Y C -1.809 174.115 175.900 0.041 0.000 1.177 454 Y CA -2.389 55.705 58.100 -0.011 0.000 1.265 454 Y CB -1.088 37.363 38.460 -0.015 0.000 1.103 454 Y HN 0.100 nan 8.280 nan 0.000 0.522 455 P HA 0.065 nan 4.420 nan 0.000 0.271 455 P C -0.208 177.258 177.300 0.277 0.000 1.218 455 P CA 0.240 63.494 63.100 0.257 0.000 0.780 455 P CB 1.605 33.482 31.700 0.295 0.000 0.901 456 I N 1.298 121.989 120.570 0.202 0.000 2.428 456 I HA 0.289 4.462 4.170 0.005 0.000 0.296 456 I C 0.991 177.121 176.117 0.022 0.000 0.985 456 I CA -0.449 60.918 61.300 0.111 0.000 1.260 456 I CB 0.784 38.800 38.000 0.026 0.000 1.389 456 I HN 0.350 nan 8.210 nan 0.000 0.484 457 Q N 4.196 123.912 119.800 -0.141 0.000 2.241 457 Q HA 0.601 4.944 4.340 0.005 0.000 0.254 457 Q C -1.575 174.185 176.000 -0.401 0.000 0.917 457 Q CA -0.650 54.828 55.803 -0.542 0.000 0.919 457 Q CB 1.219 29.570 28.738 -0.645 0.000 1.237 457 Q HN 0.487 nan 8.270 nan 0.000 0.434 458 L N 3.689 124.633 121.223 -0.465 0.000 2.334 458 L HA 0.483 4.826 4.340 0.005 0.000 0.273 458 L C -1.362 175.425 176.870 -0.139 0.000 1.013 458 L CA -0.394 54.372 54.840 -0.124 0.000 0.816 458 L CB 1.439 43.520 42.059 0.036 0.000 1.278 458 L HN 0.615 nan 8.230 nan 0.000 0.431 459 Y N 1.233 121.633 120.300 0.166 0.000 2.364 459 Y HA 0.352 4.905 4.550 0.005 0.000 0.340 459 Y C -0.471 175.298 175.900 -0.219 0.000 0.975 459 Y CA -0.910 57.230 58.100 0.066 0.000 1.089 459 Y CB 1.005 39.444 38.460 -0.034 0.000 1.192 459 Y HN 0.403 nan 8.280 nan 0.000 0.454 460 Y N 3.305 123.093 120.300 -0.854 0.000 2.526 460 Y HA 0.118 4.672 4.550 0.005 0.000 0.330 460 Y C -0.051 175.531 175.900 -0.530 0.000 1.156 460 Y CA -0.120 57.261 58.100 -1.199 0.000 1.419 460 Y CB 0.402 37.930 38.460 -1.553 0.000 1.250 460 Y HN 0.599 nan 8.280 nan 0.000 0.540 461 D N 3.740 123.574 120.400 -0.943 0.000 2.392 461 D HA 0.116 4.759 4.640 0.005 0.000 0.228 461 D C 0.662 176.280 176.300 -1.136 0.000 1.074 461 D CA -0.004 53.563 54.000 -0.722 0.000 0.838 461 D CB 1.189 41.717 40.800 -0.453 0.000 1.067 461 D HN 0.633 nan 8.370 nan 0.000 0.511 462 S N 2.985 118.242 115.700 -0.737 0.000 2.402 462 S HA -0.168 4.305 4.470 0.005 0.000 0.229 462 S C 1.547 176.082 174.600 -0.108 0.000 1.021 462 S CA 0.827 58.805 58.200 -0.369 0.000 0.974 462 S CB -0.562 62.672 63.200 0.057 0.000 0.800 462 S HN 0.672 nan 8.310 nan 0.000 0.484 463 H N 1.455 120.369 119.070 -0.260 0.000 2.395 463 H HA 0.045 4.604 4.556 0.005 0.000 0.299 463 H C 2.035 177.266 175.328 -0.162 0.000 1.070 463 H CA 1.220 57.169 56.048 -0.164 0.000 1.356 463 H CB 0.074 29.758 29.762 -0.131 0.000 1.401 463 H HN 0.696 nan 8.280 nan 0.000 0.524 464 S N -0.191 115.447 115.700 -0.103 0.000 2.629 464 S HA 0.015 4.488 4.470 0.005 0.000 0.236 464 S C 0.533 175.043 174.600 -0.149 0.000 1.010 464 S CA 0.068 58.206 58.200 -0.103 0.000 0.981 464 S CB 0.081 63.229 63.200 -0.087 0.000 0.919 464 S HN 0.432 nan 8.310 nan 0.000 0.514 465 N N 1.981 120.510 118.700 -0.285 0.000 2.708 465 N HA -0.181 4.562 4.740 0.005 0.000 0.249 465 N C -1.086 174.367 175.510 -0.095 0.000 1.097 465 N CA 1.483 54.405 53.050 -0.212 0.000 0.710 465 N CB -1.531 36.973 38.487 0.029 0.000 1.032 465 N HN 0.896 nan 8.380 nan 0.000 0.551 466 D N -2.219 118.024 120.400 -0.262 0.000 2.493 466 D HA 0.578 5.221 4.640 0.005 0.000 0.239 466 D C -0.762 175.446 176.300 -0.154 0.000 1.049 466 D CA -0.633 53.343 54.000 -0.040 0.000 1.008 466 D CB 0.097 40.905 40.800 0.014 0.000 1.398 466 D HN 0.163 nan 8.370 nan 0.000 0.513 467 W N 0.341 121.682 121.300 0.068 0.000 2.390 467 W HA 0.506 5.169 4.660 0.004 0.000 0.312 467 W C 0.640 177.182 176.519 0.038 0.000 1.123 467 W CA -0.514 56.872 57.345 0.067 0.000 1.202 467 W CB 1.277 30.767 29.460 0.051 0.000 1.251 467 W HN 0.413 nan 8.180 nan 0.000 0.511 468 R N 2.232 122.825 120.500 0.154 0.000 2.947 468 R HA 1.010 5.353 4.340 0.005 0.000 0.253 468 R C -0.511 175.881 176.300 0.152 0.000 1.208 468 R CA -1.477 54.696 56.100 0.120 0.000 1.012 468 R CB 1.652 31.975 30.300 0.038 0.000 1.267 468 R HN 0.595 nan 8.270 nan 0.000 0.473 469 G N 0.076 108.942 108.800 0.111 0.000 2.433 469 G HA2 0.119 4.082 3.960 0.005 0.000 0.306 469 G HA3 0.119 4.082 3.960 0.005 0.000 0.306 469 G C -1.830 173.110 174.900 0.066 0.000 1.627 469 G CA -0.980 44.198 45.100 0.130 0.000 0.893 469 G HN 0.550 nan 8.290 nan 0.000 0.648 470 N N 1.111 119.836 118.700 0.042 0.000 2.439 470 N HA 0.346 5.089 4.740 0.005 0.000 0.243 470 N C -0.068 175.450 175.510 0.014 0.000 1.088 470 N CA -0.308 52.753 53.050 0.019 0.000 0.940 470 N CB 1.982 40.467 38.487 -0.005 0.000 1.180 470 N HN 0.208 nan 8.380 nan 0.000 0.505 471 V N 2.742 122.658 119.914 0.004 0.000 2.481 471 V HA 0.221 4.344 4.120 0.005 0.000 0.286 471 V C 0.512 176.582 176.094 -0.040 0.000 1.042 471 V CA -0.708 61.578 62.300 -0.024 0.000 0.928 471 V CB 1.951 33.741 31.823 -0.055 0.000 0.986 471 V HN 0.241 nan 8.190 nan 0.000 0.462 472 V N 6.595 126.474 119.914 -0.057 0.000 2.407 472 V HA 0.465 4.588 4.120 0.005 0.000 0.278 472 V C -0.087 175.929 176.094 -0.130 0.000 1.037 472 V CA -0.168 62.087 62.300 -0.076 0.000 0.900 472 V CB 1.206 32.996 31.823 -0.055 0.000 0.983 472 V HN 0.606 nan 8.190 nan 0.000 0.459 473 L N 6.768 127.900 121.223 -0.151 0.000 2.333 473 L HA 0.566 4.909 4.340 0.005 0.000 0.263 473 L C -2.347 174.377 176.870 -0.244 0.000 1.014 473 L CA -1.930 52.785 54.840 -0.208 0.000 0.820 473 L CB 3.099 45.049 42.059 -0.182 0.000 1.352 473 L HN 0.401 nan 8.230 nan 0.000 0.421 474 P HA 0.059 nan 4.420 nan 0.000 0.267 474 P C -0.563 176.597 177.300 -0.233 0.000 1.328 474 P CA -0.094 62.833 63.100 -0.289 0.000 0.990 474 P CB 0.593 32.086 31.700 -0.344 0.000 1.168 475 A N 5.031 127.731 122.820 -0.200 0.000 2.546 475 A HA 0.030 4.353 4.320 0.005 0.000 0.243 475 A C 1.074 178.555 177.584 -0.172 0.000 1.063 475 A CA -0.025 51.896 52.037 -0.194 0.000 0.757 475 A CB -0.599 18.313 19.000 -0.148 0.000 0.991 475 A HN 0.741 nan 8.150 nan 0.000 0.503 476 E N 0.978 121.063 120.200 -0.190 0.000 2.230 476 E HA -0.219 4.134 4.350 0.005 0.000 0.206 476 E C -0.709 175.816 176.600 -0.124 0.000 1.309 476 E CA 0.711 57.019 56.400 -0.153 0.000 0.697 476 E CB -1.509 28.124 29.700 -0.111 0.000 1.146 476 E HN 0.594 nan 8.360 nan 0.000 0.363 477 R N 0.881 121.300 120.500 -0.136 0.000 2.771 477 R HA 0.397 4.740 4.340 0.005 0.000 0.274 477 R C -0.545 175.713 176.300 -0.069 0.000 0.987 477 R CA -1.223 54.817 56.100 -0.099 0.000 0.908 477 R CB 1.164 31.390 30.300 -0.124 0.000 1.213 477 R HN 0.103 nan 8.270 nan 0.000 0.468 478 N N 2.039 120.724 118.700 -0.024 0.000 2.458 478 N HA 0.341 5.085 4.740 0.005 0.000 0.270 478 N C -0.045 175.489 175.510 0.041 0.000 1.102 478 N CA -0.114 52.953 53.050 0.029 0.000 0.967 478 N CB 0.613 39.124 38.487 0.040 0.000 1.078 478 N HN 0.442 nan 8.380 nan 0.000 0.471 479 I N -2.169 118.467 120.570 0.110 0.000 2.689 479 I HA 0.618 4.791 4.170 0.005 0.000 0.299 479 I C -0.504 175.745 176.117 0.220 0.000 1.059 479 I CA -0.822 60.554 61.300 0.126 0.000 1.055 479 I CB 2.410 40.483 38.000 0.121 0.000 1.243 479 I HN 0.188 nan 8.210 nan 0.000 0.425 480 E N 4.478 124.781 120.200 0.171 0.000 2.256 480 E HA 0.711 5.064 4.350 0.005 0.000 0.267 480 E C -1.554 175.153 176.600 0.177 0.000 0.892 480 E CA -0.621 55.877 56.400 0.163 0.000 0.775 480 E CB 2.886 32.696 29.700 0.184 0.000 1.207 480 E HN 0.627 nan 8.360 nan 0.000 0.420 481 F N -0.950 119.002 119.950 0.003 0.000 2.877 481 F HA 0.680 5.210 4.527 0.005 0.000 0.319 481 F C -1.626 174.302 175.800 0.214 0.000 1.174 481 F CA -1.075 56.898 58.000 -0.045 0.000 0.903 481 F CB 1.376 40.317 39.000 -0.099 0.000 1.357 481 F HN 0.197 nan 8.300 nan 0.000 0.472 482 K N 0.596 121.291 120.400 0.491 0.000 2.562 482 K HA 0.767 5.091 4.320 0.005 0.000 0.267 482 K C -1.495 175.446 176.600 0.568 0.000 0.938 482 K CA -0.816 55.753 56.287 0.469 0.000 0.840 482 K CB 2.638 35.525 32.500 0.645 0.000 1.390 482 K HN 1.024 nan 8.250 nan 0.000 0.428 483 A N 1.742 124.781 122.820 0.364 0.000 2.282 483 A HA 0.915 5.238 4.320 0.005 0.000 0.319 483 A C -0.996 176.753 177.584 0.275 0.000 1.121 483 A CA -0.357 51.850 52.037 0.285 0.000 0.836 483 A CB 0.121 19.305 19.000 0.306 0.000 1.146 483 A HN 0.621 nan 8.150 nan 0.000 0.494 484 F N -1.617 118.342 119.950 0.014 0.000 2.693 484 F HA 0.732 5.262 4.527 0.005 0.000 0.309 484 F C -1.384 174.363 175.800 -0.088 0.000 1.129 484 F CA -1.270 56.604 58.000 -0.210 0.000 0.948 484 F CB 0.938 39.202 39.000 -1.227 0.000 1.315 484 F HN 0.370 nan 8.300 nan 0.000 0.447 485 I N 2.231 122.843 120.570 0.071 0.000 2.354 485 I HA 0.404 4.577 4.170 0.005 0.000 0.292 485 I C -0.540 175.573 176.117 -0.008 0.000 0.989 485 I CA -0.789 60.435 61.300 -0.127 0.000 1.188 485 I CB 1.911 39.788 38.000 -0.204 0.000 1.342 485 I HN 0.567 nan 8.210 nan 0.000 0.457 486 K N 5.056 125.436 120.400 -0.035 0.000 2.281 486 K HA 0.327 4.650 4.320 0.005 0.000 0.272 486 K C 0.071 176.658 176.600 -0.021 0.000 1.048 486 K CA -0.350 55.949 56.287 0.020 0.000 0.898 486 K CB 1.229 33.737 32.500 0.014 0.000 1.128 486 K HN 0.801 nan 8.250 nan 0.000 0.460 487 S N 2.321 118.007 115.700 -0.023 0.000 2.589 487 S HA -0.003 4.470 4.470 0.005 0.000 0.265 487 S C 1.183 175.775 174.600 -0.015 0.000 1.342 487 S CA -0.263 57.920 58.200 -0.029 0.000 1.005 487 S CB 1.093 64.281 63.200 -0.021 0.000 0.909 487 S HN 0.742 nan 8.310 nan 0.000 0.555 488 K N 0.467 120.859 120.400 -0.013 0.000 2.228 488 K HA -0.202 4.121 4.320 0.005 0.000 0.205 488 K C 0.600 177.201 176.600 0.003 0.000 1.045 488 K CA 2.106 58.392 56.287 -0.001 0.000 0.931 488 K CB -0.554 31.945 32.500 -0.001 0.000 0.727 488 K HN 0.658 nan 8.250 nan 0.000 0.458 489 D N 0.273 120.671 120.400 -0.002 0.000 2.363 489 D HA 0.032 4.675 4.640 0.005 0.000 0.226 489 D C 0.930 177.226 176.300 -0.007 0.000 1.020 489 D CA 0.939 54.938 54.000 -0.002 0.000 0.892 489 D CB 0.248 41.045 40.800 -0.003 0.000 0.900 489 D HN 0.575 nan 8.370 nan 0.000 0.531 490 G N 1.362 110.157 108.800 -0.009 0.000 2.153 490 G HA2 -0.264 3.699 3.960 0.005 0.000 0.252 490 G HA3 -0.264 3.699 3.960 0.005 0.000 0.252 490 G C 0.342 175.225 174.900 -0.030 0.000 0.994 490 G CA 0.410 45.495 45.100 -0.025 0.000 0.698 490 G HN 0.321 nan 8.290 nan 0.000 0.521 491 T N 0.306 114.850 114.554 -0.017 0.000 2.837 491 T HA 0.497 4.850 4.350 0.005 0.000 0.285 491 T C 0.560 175.255 174.700 -0.008 0.000 0.984 491 T CA -0.432 61.659 62.100 -0.014 0.000 1.049 491 T CB 2.424 71.288 68.868 -0.007 0.000 0.947 491 T HN 0.405 nan 8.240 nan 0.000 0.472 492 V N 5.197 125.100 119.914 -0.019 0.000 2.370 492 V HA 0.099 4.222 4.120 0.005 0.000 0.257 492 V C 1.430 177.524 176.094 0.000 0.000 1.064 492 V CA -0.024 62.255 62.300 -0.034 0.000 0.975 492 V CB 0.051 31.780 31.823 -0.156 0.000 1.067 492 V HN 0.827 nan 8.190 nan 0.000 0.485 493 K N 2.748 123.156 120.400 0.013 0.000 2.001 493 K HA 0.003 4.326 4.320 0.005 0.000 0.208 493 K C 0.684 177.341 176.600 0.095 0.000 1.048 493 K CA 1.410 57.721 56.287 0.040 0.000 0.932 493 K CB 0.086 32.599 32.500 0.022 0.000 0.715 493 K HN 0.783 nan 8.250 nan 0.000 0.437 494 S N -1.516 114.251 115.700 0.111 0.000 2.588 494 S HA 0.439 4.912 4.470 0.005 0.000 0.269 494 S C -1.693 173.058 174.600 0.252 0.000 1.157 494 S CA -1.205 57.148 58.200 0.254 0.000 0.824 494 S CB 0.839 64.248 63.200 0.349 0.000 1.126 494 S HN 0.227 nan 8.310 nan 0.000 0.464 495 W N 0.884 122.318 121.300 0.222 0.000 2.655 495 W HA 0.623 5.287 4.660 0.006 0.000 0.358 495 W C 0.369 176.522 176.519 -0.610 0.000 1.100 495 W CA -0.656 56.688 57.345 -0.000 0.000 1.195 495 W CB 1.061 30.489 29.460 -0.054 0.000 1.403 495 W HN 0.884 nan 8.180 nan 0.000 0.589 496 Q N 0.513 119.898 119.800 -0.692 0.000 2.361 496 Q HA 0.013 4.356 4.340 0.005 0.000 0.276 496 Q C 1.002 176.641 176.000 -0.602 0.000 1.022 496 Q CA 0.770 55.855 55.803 -1.197 0.000 0.898 496 Q CB 1.076 29.486 28.738 -0.546 0.000 1.246 496 Q HN 0.639 nan 8.270 nan 0.000 0.410 497 T N 3.619 117.839 114.554 -0.556 0.000 2.635 497 T HA -0.086 4.268 4.350 0.005 0.000 0.267 497 T C 0.598 175.195 174.700 -0.172 0.000 1.040 497 T CA 0.977 62.930 62.100 -0.245 0.000 1.156 497 T CB 0.097 68.886 68.868 -0.132 0.000 0.863 497 T HN 0.462 nan 8.240 nan 0.000 0.430 498 I N 1.295 121.767 120.570 -0.163 0.000 2.465 498 I HA 0.332 4.505 4.170 0.005 0.000 0.291 498 I C 0.080 176.117 176.117 -0.134 0.000 1.014 498 I CA -1.072 60.152 61.300 -0.126 0.000 1.093 498 I CB 1.443 39.387 38.000 -0.093 0.000 1.267 498 I HN 0.243 nan 8.210 nan 0.000 0.431 499 Q N 4.924 124.653 119.800 -0.119 0.000 2.300 499 Q HA 0.051 4.394 4.340 0.005 0.000 0.280 499 Q C -0.622 175.265 176.000 -0.188 0.000 1.033 499 Q CA 0.002 55.741 55.803 -0.107 0.000 0.903 499 Q CB 0.940 29.649 28.738 -0.048 0.000 1.195 499 Q HN 0.430 nan 8.270 nan 0.000 0.386 500 Q N 1.353 120.912 119.800 -0.402 0.000 2.180 500 Q HA 0.539 4.882 4.340 0.005 0.000 0.241 500 Q C -0.777 174.858 176.000 -0.608 0.000 0.970 500 Q CA -0.285 55.164 55.803 -0.590 0.000 0.919 500 Q CB 2.051 30.170 28.738 -1.032 0.000 1.222 500 Q HN 0.863 nan 8.270 nan 0.000 0.482 501 S N -1.125 114.373 115.700 -0.337 0.000 2.587 501 S HA 0.624 5.098 4.470 0.005 0.000 0.269 501 S C -1.913 172.833 174.600 0.242 0.000 1.154 501 S CA -0.924 57.268 58.200 -0.012 0.000 0.824 501 S CB 1.369 64.600 63.200 0.052 0.000 1.118 501 S HN 0.560 nan 8.310 nan 0.000 0.462 502 W N 2.127 123.526 121.300 0.164 0.000 2.728 502 W HA 0.529 5.192 4.660 0.005 0.000 0.324 502 W C -1.685 174.889 176.519 0.092 0.000 1.012 502 W CA -1.091 56.355 57.345 0.169 0.000 1.279 502 W CB 1.500 31.057 29.460 0.162 0.000 1.289 502 W HN 0.769 nan 8.180 nan 0.000 0.418 503 N N 6.447 125.352 118.700 0.341 0.000 2.626 503 N HA 0.365 5.108 4.740 0.005 0.000 0.242 503 N C -2.172 173.401 175.510 0.106 0.000 1.005 503 N CA -0.830 52.316 53.050 0.160 0.000 0.905 503 N CB 1.788 40.351 38.487 0.127 0.000 1.128 503 N HN 0.163 nan 8.380 nan 0.000 0.512 504 P HA 0.375 nan 4.420 nan 0.000 0.314 504 P C -0.471 176.672 177.300 -0.260 0.000 1.306 504 P CA -0.529 62.535 63.100 -0.061 0.000 0.782 504 P CB 1.186 32.839 31.700 -0.079 0.000 1.337 505 V N 2.694 122.382 119.914 -0.377 0.000 2.508 505 V HA 0.140 4.263 4.120 0.005 0.000 0.281 505 V C -1.741 173.970 176.094 -0.638 0.000 1.041 505 V CA -1.188 60.628 62.300 -0.806 0.000 1.016 505 V CB 0.096 31.590 31.823 -0.547 0.000 0.984 505 V HN 0.579 nan 8.190 nan 0.000 0.478 506 P HA 0.002 nan 4.420 nan 0.000 0.269 506 P C 0.837 177.971 177.300 -0.276 0.000 1.211 506 P CA 0.067 62.948 63.100 -0.364 0.000 0.781 506 P CB 1.162 32.704 31.700 -0.264 0.000 0.877 507 L N -0.227 120.896 121.223 -0.165 0.000 2.341 507 L HA 0.024 4.367 4.340 0.005 0.000 0.214 507 L C 1.492 178.299 176.870 -0.104 0.000 1.115 507 L CA 1.057 55.820 54.840 -0.128 0.000 0.820 507 L CB -0.051 41.956 42.059 -0.085 0.000 0.944 507 L HN 0.341 nan 8.230 nan 0.000 0.452 508 K N -0.330 120.017 120.400 -0.088 0.000 2.106 508 K HA 0.257 4.580 4.320 0.005 0.000 0.246 508 K C -0.355 176.218 176.600 -0.044 0.000 0.987 508 K CA -0.460 55.796 56.287 -0.052 0.000 0.904 508 K CB 1.594 34.080 32.500 -0.024 0.000 1.071 508 K HN -0.199 nan 8.250 nan 0.000 0.453 509 T N 2.538 117.082 114.554 -0.016 0.000 2.738 509 T HA 0.134 4.487 4.350 0.005 0.000 0.293 509 T C 0.180 174.913 174.700 0.056 0.000 0.913 509 T CA -0.151 61.956 62.100 0.012 0.000 1.103 509 T CB 0.235 69.108 68.868 0.009 0.000 0.880 509 T HN 0.593 nan 8.240 nan 0.000 0.526 510 T N 0.137 114.761 114.554 0.116 0.000 2.678 510 T HA 0.795 5.148 4.350 0.005 0.000 0.260 510 T C -0.278 174.576 174.700 0.256 0.000 0.932 510 T CA -1.049 61.165 62.100 0.189 0.000 1.043 510 T CB 1.361 70.395 68.868 0.278 0.000 1.413 510 T HN 0.496 nan 8.240 nan 0.000 0.568 511 S N -0.570 115.281 115.700 0.251 0.000 2.547 511 S HA 0.543 5.016 4.470 0.005 0.000 0.281 511 S C -1.447 173.197 174.600 0.073 0.000 1.118 511 S CA -0.870 57.434 58.200 0.174 0.000 0.947 511 S CB 1.074 64.326 63.200 0.086 0.000 1.053 511 S HN 0.995 nan 8.310 nan 0.000 0.482 512 H N 1.423 120.372 119.070 -0.201 0.000 2.638 512 H HA 0.551 5.110 4.556 0.005 0.000 0.303 512 H C -0.609 174.614 175.328 -0.175 0.000 1.034 512 H CA -0.070 55.715 56.048 -0.439 0.000 1.225 512 H CB 0.750 29.893 29.762 -1.033 0.000 1.394 512 H HN 0.705 nan 8.280 nan 0.000 0.477 513 T N 3.611 118.050 114.554 -0.191 0.000 2.875 513 T HA 0.496 4.849 4.350 0.005 0.000 0.284 513 T C -0.643 174.012 174.700 -0.075 0.000 0.995 513 T CA -0.605 61.464 62.100 -0.052 0.000 1.060 513 T CB 1.141 69.979 68.868 -0.050 0.000 0.967 513 T HN 0.714 nan 8.240 nan 0.000 0.476 514 S N 0.823 116.559 115.700 0.060 0.000 2.615 514 S HA 0.762 5.235 4.470 0.005 0.000 0.269 514 S C -0.743 173.923 174.600 0.110 0.000 1.161 514 S CA -0.952 57.286 58.200 0.064 0.000 0.817 514 S CB 1.824 65.104 63.200 0.132 0.000 1.131 514 S HN 0.627 nan 8.310 nan 0.000 0.467 515 S N 0.132 115.892 115.700 0.100 0.000 2.664 515 S HA 0.596 5.069 4.470 0.005 0.000 0.304 515 S C -0.513 174.207 174.600 0.199 0.000 1.099 515 S CA -0.770 57.526 58.200 0.160 0.000 1.003 515 S CB 0.839 64.114 63.200 0.125 0.000 1.092 515 S HN 0.716 nan 8.310 nan 0.000 0.525 516 W N 0.000 121.342 121.300 0.070 0.000 2.388 516 W HA 0.000 4.663 4.660 0.006 0.000 0.303 516 W CA 0.000 57.388 57.345 0.072 0.000 1.226 516 W CB 0.000 29.503 29.460 0.071 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535