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 1j12_1_C 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 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.099 0.000 0.831 2 V N 1.619 121.470 119.914 -0.105 0.000 2.673 2 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 2 V C 0.786 176.893 176.094 0.022 0.000 1.046 2 V CA 1.572 63.852 62.300 -0.034 0.000 1.126 2 V CB -0.084 31.631 31.823 -0.181 0.000 0.934 2 V HN 1.077 nan 8.190 nan 0.000 0.487 3 N N 3.436 122.175 118.700 0.065 0.000 2.783 3 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 3 N C 0.927 176.497 175.510 0.101 0.000 1.089 3 N CA 0.614 53.714 53.050 0.083 0.000 0.690 3 N CB -1.184 37.343 38.487 0.066 0.000 0.991 3 N HN 1.359 nan 8.380 nan 0.000 0.552 4 G N -0.594 108.287 108.800 0.135 0.000 2.196 4 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.268 4 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.268 4 G C 0.288 175.231 174.900 0.072 0.000 0.975 4 G CA 1.349 46.526 45.100 0.129 0.000 0.648 4 G HN 0.812 nan 8.290 nan 0.000 0.538 5 K N 0.156 120.592 120.400 0.060 0.000 2.117 5 K HA 0.693 5.013 4.320 -0.000 0.000 0.240 5 K C 0.986 177.594 176.600 0.013 0.000 1.031 5 K CA -0.271 56.040 56.287 0.039 0.000 0.909 5 K CB 0.920 33.439 32.500 0.032 0.000 1.097 5 K HN 0.435 nan 8.250 nan 0.000 0.492 6 G N 0.055 108.855 108.800 0.000 0.000 2.857 6 G HA2 0.386 4.346 3.960 -0.000 0.000 0.217 6 G HA3 0.386 4.346 3.960 -0.000 0.000 0.217 6 G C -0.223 174.661 174.900 -0.026 0.000 1.357 6 G CA -1.193 43.890 45.100 -0.029 0.000 1.033 6 G HN 0.813 nan 8.290 nan 0.000 0.571 7 M N -0.196 119.376 119.600 -0.047 0.000 2.198 7 M HA 0.332 4.811 4.480 -0.000 0.000 0.315 7 M C 0.062 176.383 176.300 0.034 0.000 1.134 7 M CA -0.596 54.701 55.300 -0.005 0.000 1.171 7 M CB 0.467 33.008 32.600 -0.099 0.000 1.413 7 M HN 0.357 nan 8.290 nan 0.000 0.467 8 N N 2.677 121.439 118.700 0.103 0.000 2.452 8 N HA 0.147 4.886 4.740 -0.000 0.000 0.266 8 N C -1.816 173.761 175.510 0.111 0.000 1.209 8 N CA -1.500 51.620 53.050 0.116 0.000 0.929 8 N CB 0.845 39.438 38.487 0.176 0.000 1.063 8 N HN 0.505 nan 8.380 nan 0.000 0.472 9 P HA -0.058 nan 4.420 nan 0.000 0.225 9 P C -0.065 177.258 177.300 0.039 0.000 1.148 9 P CA 0.975 64.096 63.100 0.034 0.000 0.779 9 P CB 0.504 32.212 31.700 0.013 0.000 0.780 10 D N -1.683 118.751 120.400 0.056 0.000 2.349 10 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 10 D C 0.671 176.981 176.300 0.017 0.000 1.016 10 D CA -0.208 53.803 54.000 0.019 0.000 0.870 10 D CB -0.792 40.022 40.800 0.023 0.000 0.917 10 D HN 0.208 nan 8.370 nan 0.000 0.524 11 Y N 2.549 122.845 120.300 -0.007 0.000 2.881 11 Y HA -0.102 4.448 4.550 -0.001 0.000 0.335 11 Y C 0.048 175.895 175.900 -0.088 0.000 1.263 11 Y CA 0.433 58.539 58.100 0.009 0.000 1.572 11 Y CB 0.132 38.660 38.460 0.113 0.000 1.237 11 Y HN -0.297 nan 8.280 nan 0.000 0.568 12 K N 4.565 124.366 120.400 -0.998 0.000 2.469 12 K HA 0.800 5.120 4.320 -0.000 0.000 0.254 12 K C -1.408 174.434 176.600 -1.264 0.000 0.939 12 K CA -1.001 54.692 56.287 -0.990 0.000 0.812 12 K CB 1.965 34.005 32.500 -0.768 0.000 1.301 12 K HN 0.629 nan 8.250 nan 0.000 0.433 13 A N 2.157 124.482 122.820 -0.825 0.000 2.324 13 A HA 0.721 5.041 4.320 -0.000 0.000 0.330 13 A C -1.460 175.989 177.584 -0.226 0.000 1.165 13 A CA -0.437 51.343 52.037 -0.427 0.000 0.813 13 A CB 0.305 19.261 19.000 -0.074 0.000 1.197 13 A HN 0.649 nan 8.150 nan 0.000 0.484 14 Y N 0.561 121.068 120.300 0.344 0.000 2.536 14 Y HA 0.624 5.174 4.550 -0.001 0.000 0.347 14 Y C -0.393 175.665 175.900 0.263 0.000 1.000 14 Y CA -1.126 57.167 58.100 0.322 0.000 1.051 14 Y CB 2.034 40.595 38.460 0.168 0.000 1.259 14 Y HN 0.611 nan 8.280 nan 0.000 0.468 15 L N 2.694 124.007 121.223 0.149 0.000 2.329 15 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 15 L C -0.899 175.940 176.870 -0.052 0.000 1.014 15 L CA -0.856 53.842 54.840 -0.238 0.000 0.814 15 L CB 1.504 43.043 42.059 -0.867 0.000 1.257 15 L HN 0.707 nan 8.230 nan 0.000 0.424 16 M N 4.068 123.641 119.600 -0.045 0.000 2.185 16 M HA 0.474 4.953 4.480 -0.000 0.000 0.357 16 M C 0.306 176.634 176.300 0.048 0.000 1.260 16 M CA -0.212 55.081 55.300 -0.012 0.000 1.124 16 M CB 1.213 33.796 32.600 -0.027 0.000 1.600 16 M HN 0.875 nan 8.290 nan 0.000 0.467 17 A N 6.071 128.909 122.820 0.030 0.000 2.272 17 A HA 0.643 4.963 4.320 -0.000 0.000 0.275 17 A C -2.514 175.036 177.584 -0.057 0.000 1.096 17 A CA -1.390 50.658 52.037 0.020 0.000 0.822 17 A CB -0.366 18.661 19.000 0.045 0.000 1.088 17 A HN 0.483 nan 8.150 nan 0.000 0.495 18 P HA 0.056 nan 4.420 nan 0.000 0.270 18 P C 0.551 177.842 177.300 -0.015 0.000 1.227 18 P CA -0.266 62.779 63.100 -0.093 0.000 0.788 18 P CB 0.345 31.930 31.700 -0.192 0.000 0.926 19 L N 0.366 121.618 121.223 0.048 0.000 2.209 19 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 19 L C 1.022 177.990 176.870 0.164 0.000 1.094 19 L CA 1.695 56.630 54.840 0.158 0.000 0.790 19 L CB -0.768 41.370 42.059 0.131 0.000 0.932 19 L HN 0.280 nan 8.230 nan 0.000 0.447 20 K N 0.133 120.555 120.400 0.037 0.000 2.087 20 K HA 0.204 4.524 4.320 -0.000 0.000 0.255 20 K C 0.081 176.650 176.600 -0.052 0.000 0.988 20 K CA -0.714 55.563 56.287 -0.016 0.000 0.915 20 K CB 0.906 33.370 32.500 -0.059 0.000 1.043 20 K HN -0.067 nan 8.250 nan 0.000 0.457 21 K N 1.817 122.139 120.400 -0.130 0.000 2.469 21 K HA -0.039 4.280 4.320 -0.000 0.000 0.274 21 K C 1.394 177.889 176.600 -0.174 0.000 0.983 21 K CA -0.242 55.905 56.287 -0.234 0.000 0.974 21 K CB 0.305 32.494 32.500 -0.519 0.000 0.913 21 K HN 0.428 nan 8.250 nan 0.000 0.493 22 I N 3.473 123.949 120.570 -0.157 0.000 2.145 22 I HA -0.214 3.956 4.170 -0.000 0.000 0.244 22 I C -0.792 175.021 176.117 -0.506 0.000 1.075 22 I CA 1.671 62.663 61.300 -0.514 0.000 1.332 22 I CB -1.993 35.330 38.000 -1.129 0.000 1.033 22 I HN 0.530 nan 8.210 nan 0.000 0.410 23 P HA -0.128 nan 4.420 nan 0.000 0.228 23 P C 1.204 178.392 177.300 -0.188 0.000 1.151 23 P CA 1.195 64.088 63.100 -0.345 0.000 0.770 23 P CB -0.066 31.519 31.700 -0.193 0.000 0.786 24 E N -1.462 118.636 120.200 -0.170 0.000 2.385 24 E HA 0.009 4.358 4.350 -0.000 0.000 0.194 24 E C 1.422 177.963 176.600 -0.099 0.000 1.013 24 E CA 0.406 56.738 56.400 -0.114 0.000 0.866 24 E CB 0.060 29.696 29.700 -0.107 0.000 0.832 24 E HN 0.134 nan 8.360 nan 0.000 0.500 25 V N -0.222 119.618 119.914 -0.122 0.000 2.788 25 V HA 0.050 4.170 4.120 -0.000 0.000 0.241 25 V C 1.109 177.175 176.094 -0.048 0.000 1.083 25 V CA 1.177 63.433 62.300 -0.073 0.000 1.103 25 V CB 1.194 32.971 31.823 -0.078 0.000 0.800 25 V HN 0.156 nan 8.190 nan 0.000 0.476 26 T N -0.433 114.065 114.554 -0.094 0.000 2.611 26 T HA 0.388 4.738 4.350 -0.000 0.000 0.269 26 T C -1.714 172.911 174.700 -0.125 0.000 1.032 26 T CA -0.050 62.023 62.100 -0.045 0.000 1.178 26 T CB 1.227 70.145 68.868 0.083 0.000 1.651 26 T HN 0.509 nan 8.240 nan 0.000 0.456 27 N N -1.044 117.614 118.700 -0.068 0.000 2.312 27 N HA 0.405 5.145 4.740 -0.000 0.000 0.296 27 N C 0.218 175.717 175.510 -0.019 0.000 1.193 27 N CA -0.902 52.091 53.050 -0.095 0.000 0.773 27 N CB 0.546 39.047 38.487 0.023 0.000 1.435 27 N HN 0.747 nan 8.380 nan 0.000 0.484 28 W N -0.178 121.197 121.300 0.124 0.000 2.342 28 W HA -0.095 4.565 4.660 -0.000 0.000 0.297 28 W C 1.494 178.114 176.519 0.169 0.000 1.213 28 W CA 0.765 58.208 57.345 0.163 0.000 1.251 28 W CB -0.056 29.469 29.460 0.109 0.000 1.136 28 W HN 0.653 nan 8.180 nan 0.000 0.526 29 E N -0.404 119.988 120.200 0.321 0.000 2.031 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 29 E C 2.082 178.788 176.600 0.176 0.000 0.994 29 E CA 2.274 58.797 56.400 0.206 0.000 0.800 29 E CB -1.018 28.769 29.700 0.145 0.000 0.752 29 E HN 0.060 nan 8.360 nan 0.000 0.447 30 T N 0.882 115.542 114.554 0.177 0.000 2.746 30 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 30 T C 1.552 176.390 174.700 0.229 0.000 1.039 30 T CA 1.166 63.368 62.100 0.170 0.000 1.142 30 T CB -0.481 68.486 68.868 0.164 0.000 0.866 30 T HN 0.142 nan 8.240 nan 0.000 0.444 31 F N 2.288 122.312 119.950 0.123 0.000 2.126 31 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 31 F C 2.172 178.055 175.800 0.138 0.000 1.096 31 F CA 1.308 59.393 58.000 0.141 0.000 1.255 31 F CB -0.406 38.627 39.000 0.055 0.000 0.997 31 F HN 0.212 nan 8.300 nan 0.000 0.479 32 E N -0.205 119.998 120.200 0.005 0.000 2.106 32 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 32 E C 1.909 178.456 176.600 -0.088 0.000 0.984 32 E CA 1.110 57.437 56.400 -0.120 0.000 0.806 32 E CB -0.280 29.433 29.700 0.021 0.000 0.750 32 E HN 0.483 nan 8.360 nan 0.000 0.458 33 N N 1.190 119.890 118.700 0.000 0.000 2.216 33 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 33 N C 1.333 176.867 175.510 0.039 0.000 1.017 33 N CA 0.965 54.028 53.050 0.022 0.000 0.861 33 N CB -0.190 38.319 38.487 0.037 0.000 0.986 33 N HN 0.148 nan 8.380 nan 0.000 0.428 34 D N 1.197 121.619 120.400 0.036 0.000 2.144 34 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 34 D C 2.165 178.453 176.300 -0.020 0.000 0.984 34 D CA 0.429 54.460 54.000 0.052 0.000 0.834 34 D CB -0.238 40.610 40.800 0.081 0.000 0.955 34 D HN 0.237 nan 8.370 nan 0.000 0.465 35 L N 0.305 121.426 121.223 -0.169 0.000 2.083 35 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 35 L C 2.557 179.387 176.870 -0.067 0.000 1.083 35 L CA 1.026 55.741 54.840 -0.208 0.000 0.752 35 L CB -0.164 41.654 42.059 -0.403 0.000 0.899 35 L HN -0.046 nan 8.230 nan 0.000 0.433 36 R N -1.045 119.449 120.500 -0.009 0.000 2.090 36 R HA -0.195 4.145 4.340 -0.000 0.000 0.228 36 R C 2.156 178.555 176.300 0.166 0.000 1.110 36 R CA 1.534 57.668 56.100 0.057 0.000 0.973 36 R CB -0.412 29.923 30.300 0.058 0.000 0.869 36 R HN 0.534 nan 8.270 nan 0.000 0.440 37 W N 1.365 122.638 121.300 -0.045 0.000 2.355 37 W HA -0.223 4.437 4.660 -0.001 0.000 0.309 37 W C 1.932 178.459 176.519 0.015 0.000 1.206 37 W CA 1.177 58.508 57.345 -0.023 0.000 1.284 37 W CB -0.068 29.361 29.460 -0.050 0.000 1.145 37 W HN 0.150 nan 8.180 nan 0.000 0.502 38 A N 0.700 123.482 122.820 -0.063 0.000 1.933 38 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 38 A C 1.972 179.611 177.584 0.092 0.000 1.175 38 A CA 1.950 53.939 52.037 -0.081 0.000 0.628 38 A CB -0.972 17.908 19.000 -0.200 0.000 0.814 38 A HN 0.385 nan 8.150 nan 0.000 0.444 39 K N -0.421 120.010 120.400 0.052 0.000 2.147 39 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 39 K C 2.121 178.732 176.600 0.019 0.000 1.049 39 K CA 1.573 57.897 56.287 0.062 0.000 0.936 39 K CB -0.172 32.349 32.500 0.035 0.000 0.722 39 K HN 0.644 nan 8.250 nan 0.000 0.446 40 Q N -0.130 119.662 119.800 -0.014 0.000 2.224 40 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 40 Q C 0.839 176.746 176.000 -0.154 0.000 0.970 40 Q CA 0.780 56.558 55.803 -0.042 0.000 0.865 40 Q CB 0.117 28.886 28.738 0.053 0.000 0.922 40 Q HN 0.314 nan 8.270 nan 0.000 0.445 41 N N -0.733 117.817 118.700 -0.251 0.000 2.276 41 N HA 0.067 4.807 4.740 -0.000 0.000 0.212 41 N C 0.439 175.820 175.510 -0.216 0.000 1.127 41 N CA 0.790 53.679 53.050 -0.268 0.000 0.834 41 N CB 1.388 39.639 38.487 -0.393 0.000 1.014 41 N HN 0.359 nan 8.380 nan 0.000 0.491 42 G N 0.476 109.185 108.800 -0.151 0.000 2.157 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 42 G C -0.197 174.596 174.900 -0.177 0.000 0.982 42 G CA -0.497 44.508 45.100 -0.159 0.000 0.650 42 G HN 0.223 nan 8.290 nan 0.000 0.527 43 F N 0.063 120.037 119.950 0.039 0.000 2.427 43 F HA 0.578 5.104 4.527 -0.001 0.000 0.352 43 F C 1.291 177.152 175.800 0.102 0.000 1.100 43 F CA -0.506 57.528 58.000 0.057 0.000 1.191 43 F CB 0.873 39.862 39.000 -0.018 0.000 1.128 43 F HN 0.077 nan 8.300 nan 0.000 0.533 44 Y N 2.576 122.991 120.300 0.191 0.000 2.343 44 Y HA 0.520 5.070 4.550 -0.001 0.000 0.294 44 Y C 0.666 176.709 175.900 0.239 0.000 1.122 44 Y CA 0.736 58.932 58.100 0.159 0.000 1.173 44 Y CB 0.183 38.699 38.460 0.092 0.000 1.077 44 Y HN 0.507 nan 8.280 nan 0.000 0.542 45 A N -0.096 122.984 122.820 0.432 0.000 2.593 45 A HA 0.572 4.892 4.320 -0.000 0.000 0.290 45 A C -1.931 175.806 177.584 0.255 0.000 1.126 45 A CA -0.663 51.526 52.037 0.253 0.000 0.695 45 A CB 0.798 19.942 19.000 0.240 0.000 1.290 45 A HN 0.186 nan 8.150 nan 0.000 0.414 46 I N 1.656 122.316 120.570 0.151 0.000 2.410 46 I HA 0.500 4.669 4.170 -0.000 0.000 0.286 46 I C 0.322 176.494 176.117 0.092 0.000 1.009 46 I CA -0.190 61.197 61.300 0.145 0.000 1.111 46 I CB 1.633 39.765 38.000 0.220 0.000 1.262 46 I HN 0.862 nan 8.210 nan 0.000 0.443 47 T N 4.389 118.958 114.554 0.026 0.000 2.910 47 T HA 0.564 4.913 4.350 -0.000 0.000 0.293 47 T C -0.556 174.041 174.700 -0.171 0.000 1.015 47 T CA -0.521 61.535 62.100 -0.073 0.000 1.094 47 T CB 1.722 70.557 68.868 -0.055 0.000 0.968 47 T HN 0.459 nan 8.240 nan 0.000 0.521 48 V N 1.908 121.599 119.914 -0.373 0.000 2.891 48 V HA 0.346 4.466 4.120 -0.000 0.000 0.304 48 V C -1.480 174.085 176.094 -0.880 0.000 1.171 48 V CA -0.954 60.956 62.300 -0.649 0.000 0.943 48 V CB 2.206 33.402 31.823 -1.044 0.000 1.037 48 V HN 1.095 nan 8.190 nan 0.000 0.427 49 D N 5.668 125.564 120.400 -0.840 0.000 2.312 49 D HA 0.293 4.933 4.640 -0.000 0.000 0.252 49 D C -0.945 174.640 176.300 -1.191 0.000 1.150 49 D CA 0.533 53.893 54.000 -1.067 0.000 0.870 49 D CB 1.098 41.048 40.800 -1.416 0.000 1.153 49 D HN 0.443 nan 8.370 nan 0.000 0.457 50 F N 2.004 121.529 119.950 -0.707 0.000 2.325 50 F HA 0.237 4.764 4.527 -0.000 0.000 0.369 50 F C 0.015 175.580 175.800 -0.392 0.000 1.095 50 F CA -1.238 56.523 58.000 -0.398 0.000 1.082 50 F CB 0.712 39.590 39.000 -0.203 0.000 1.289 50 F HN 0.244 nan 8.300 nan 0.000 0.462 51 W N 3.759 125.143 121.300 0.139 0.000 2.251 51 W HA -0.025 4.635 4.660 -0.000 0.000 0.327 51 W C 0.950 177.585 176.519 0.193 0.000 1.361 51 W CA -0.576 56.811 57.345 0.069 0.000 1.234 51 W CB 0.381 29.844 29.460 0.005 0.000 1.212 51 W HN 0.643 nan 8.180 nan 0.000 0.557 52 W N 2.790 124.205 121.300 0.192 0.000 2.363 52 W HA -0.112 4.548 4.660 -0.000 0.000 0.296 52 W C 1.901 178.499 176.519 0.130 0.000 1.212 52 W CA 1.899 59.321 57.345 0.127 0.000 1.260 52 W CB -0.950 28.534 29.460 0.040 0.000 1.131 52 W HN 0.469 nan 8.180 nan 0.000 0.530 53 G N -0.290 108.629 108.800 0.198 0.000 2.498 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 53 G C 1.175 176.121 174.900 0.077 0.000 1.119 53 G CA 1.278 46.379 45.100 0.003 0.000 0.766 53 G HN 0.224 nan 8.290 nan 0.000 0.552 54 D N -0.044 120.476 120.400 0.199 0.000 2.338 54 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 54 D C 2.625 179.028 176.300 0.171 0.000 0.967 54 D CA 0.300 54.404 54.000 0.173 0.000 0.896 54 D CB -0.094 40.845 40.800 0.232 0.000 1.028 54 D HN 0.281 nan 8.370 nan 0.000 0.493 55 M N -0.059 119.688 119.600 0.246 0.000 2.394 55 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 55 M C 0.817 177.237 176.300 0.200 0.000 1.073 55 M CA 1.016 56.423 55.300 0.177 0.000 1.111 55 M CB 0.330 33.104 32.600 0.290 0.000 1.401 55 M HN -0.145 nan 8.290 nan 0.000 0.448 56 E N 0.448 120.819 120.200 0.285 0.000 4.172 56 E HA 0.048 4.397 4.350 -0.000 0.000 0.197 56 E C 0.747 177.502 176.600 0.258 0.000 1.088 56 E CA -0.070 56.476 56.400 0.244 0.000 1.461 56 E CB 0.538 30.539 29.700 0.502 0.000 1.180 56 E HN 0.196 nan 8.360 nan 0.000 0.419 57 K N 0.449 120.935 120.400 0.144 0.000 2.025 57 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 57 K C 1.154 177.870 176.600 0.194 0.000 1.049 57 K CA 1.299 57.661 56.287 0.125 0.000 0.933 57 K CB 0.153 32.685 32.500 0.053 0.000 0.714 57 K HN 0.157 nan 8.250 nan 0.000 0.438 58 N N 0.114 118.857 118.700 0.072 0.000 2.457 58 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 58 N C 0.524 175.932 175.510 -0.169 0.000 1.050 58 N CA 1.106 54.151 53.050 -0.008 0.000 0.906 58 N CB 0.869 39.327 38.487 -0.048 0.000 0.968 58 N HN 0.390 nan 8.380 nan 0.000 0.445 59 G N -0.155 108.371 108.800 -0.456 0.000 2.316 59 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.296 59 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.296 59 G C -1.987 172.067 174.900 -1.409 0.000 1.399 59 G CA -0.826 43.624 45.100 -1.084 0.000 0.833 59 G HN -0.039 nan 8.290 nan 0.000 0.565 60 D N 0.609 120.006 120.400 -1.672 0.000 2.450 60 D HA 0.355 4.995 4.640 -0.000 0.000 0.247 60 D C 1.020 176.913 176.300 -0.678 0.000 1.162 60 D CA 1.010 54.261 54.000 -1.247 0.000 0.879 60 D CB 0.523 40.829 40.800 -0.823 0.000 1.163 60 D HN 0.471 nan 8.370 nan 0.000 0.472 61 Q N 1.502 120.905 119.800 -0.661 0.000 2.416 61 Q HA -0.252 4.088 4.340 -0.000 0.000 0.235 61 Q C -0.528 175.056 176.000 -0.692 0.000 0.773 61 Q CA 0.878 56.256 55.803 -0.708 0.000 1.286 61 Q CB -1.882 26.711 28.738 -0.242 0.000 1.556 61 Q HN 0.767 nan 8.270 nan 0.000 0.650 62 Q N 0.175 119.579 119.800 -0.661 0.000 2.901 62 Q HA 0.385 4.724 4.340 -0.000 0.000 0.265 62 Q C -0.284 175.522 176.000 -0.324 0.000 1.263 62 Q CA -0.212 55.368 55.803 -0.372 0.000 1.088 62 Q CB 0.009 28.574 28.738 -0.288 0.000 1.339 62 Q HN 0.157 nan 8.270 nan 0.000 0.546 63 F N 0.707 120.610 119.950 -0.078 0.000 2.406 63 F HA 0.162 4.689 4.527 -0.001 0.000 0.327 63 F C 0.810 176.428 175.800 -0.303 0.000 1.153 63 F CA -0.246 57.603 58.000 -0.252 0.000 1.218 63 F CB 0.714 39.512 39.000 -0.338 0.000 1.215 63 F HN 0.208 nan 8.300 nan 0.000 0.570 64 D N 1.423 121.655 120.400 -0.281 0.000 2.319 64 D HA 0.206 4.846 4.640 -0.000 0.000 0.237 64 D C -0.797 175.371 176.300 -0.221 0.000 1.353 64 D CA -0.360 53.545 54.000 -0.157 0.000 0.992 64 D CB 0.016 40.806 40.800 -0.017 0.000 1.368 64 D HN 0.331 nan 8.370 nan 0.000 0.564 65 F N 1.307 121.339 119.950 0.137 0.000 2.639 65 F HA 0.091 4.618 4.527 -0.000 0.000 0.302 65 F C 2.384 178.183 175.800 -0.002 0.000 1.097 65 F CA -0.152 57.875 58.000 0.046 0.000 1.294 65 F CB 0.416 39.390 39.000 -0.043 0.000 1.027 65 F HN 0.270 nan 8.300 nan 0.000 0.550 66 S N 0.181 115.991 115.700 0.183 0.000 2.365 66 S HA -0.368 4.102 4.470 -0.000 0.000 0.225 66 S C 1.988 176.667 174.600 0.132 0.000 1.039 66 S CA 1.596 59.877 58.200 0.135 0.000 1.033 66 S CB -1.150 62.131 63.200 0.135 0.000 0.887 66 S HN 0.539 nan 8.310 nan 0.000 0.447 67 Y N 2.881 123.244 120.300 0.105 0.000 2.224 67 Y HA 0.054 4.604 4.550 -0.000 0.000 0.289 67 Y C 2.613 178.594 175.900 0.135 0.000 1.146 67 Y CA 0.759 58.965 58.100 0.177 0.000 1.182 67 Y CB -0.976 37.634 38.460 0.250 0.000 0.983 67 Y HN 0.353 nan 8.280 nan 0.000 0.524 68 A N 0.096 122.815 122.820 -0.168 0.000 1.898 68 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 68 A C 2.114 179.413 177.584 -0.475 0.000 1.181 68 A CA 1.867 53.521 52.037 -0.639 0.000 0.620 68 A CB -0.662 17.806 19.000 -0.888 0.000 0.819 68 A HN 0.651 nan 8.150 nan 0.000 0.442 69 Q N -1.294 118.269 119.800 -0.395 0.000 2.079 69 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 69 Q C 2.341 178.033 176.000 -0.513 0.000 0.974 69 Q CA 1.480 56.931 55.803 -0.586 0.000 0.840 69 Q CB -0.153 28.433 28.738 -0.254 0.000 0.898 69 Q HN 0.545 nan 8.270 nan 0.000 0.430 70 R N 0.645 120.946 120.500 -0.332 0.000 2.081 70 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 70 R C 1.744 177.685 176.300 -0.598 0.000 1.131 70 R CA 1.364 57.204 56.100 -0.433 0.000 0.960 70 R CB -0.710 29.373 30.300 -0.361 0.000 0.856 70 R HN 0.270 nan 8.270 nan 0.000 0.436 71 F N 0.421 120.025 119.950 -0.578 0.000 2.102 71 F HA -0.098 4.428 4.527 -0.001 0.000 0.298 71 F C 2.042 177.748 175.800 -0.157 0.000 1.105 71 F CA 1.781 59.601 58.000 -0.301 0.000 1.239 71 F CB -0.502 38.387 39.000 -0.185 0.000 0.991 71 F HN 0.155 nan 8.300 nan 0.000 0.474 72 A N -0.337 122.485 122.820 0.004 0.000 1.940 72 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 72 A C 2.030 179.535 177.584 -0.133 0.000 1.176 72 A CA 1.821 53.799 52.037 -0.098 0.000 0.631 72 A CB -0.947 17.755 19.000 -0.496 0.000 0.814 72 A HN 0.532 nan 8.150 nan 0.000 0.446 73 Q N 0.252 119.913 119.800 -0.232 0.000 2.050 73 Q HA -0.108 4.231 4.340 -0.000 0.000 0.202 73 Q C 2.255 178.195 176.000 -0.101 0.000 0.980 73 Q CA 2.318 58.071 55.803 -0.084 0.000 0.840 73 Q CB -0.596 28.076 28.738 -0.111 0.000 0.898 73 Q HN 0.536 nan 8.270 nan 0.000 0.424 74 S N -0.915 114.672 115.700 -0.187 0.000 2.382 74 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 74 S C 1.888 176.441 174.600 -0.079 0.000 1.027 74 S CA 1.142 59.288 58.200 -0.092 0.000 0.991 74 S CB -0.334 62.902 63.200 0.059 0.000 0.823 74 S HN 0.268 nan 8.310 nan 0.000 0.469 75 V N 1.825 121.690 119.914 -0.081 0.000 2.343 75 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 75 V C 2.380 178.452 176.094 -0.037 0.000 1.051 75 V CA 1.825 64.086 62.300 -0.065 0.000 1.036 75 V CB -0.493 31.353 31.823 0.039 0.000 0.654 75 V HN 0.439 nan 8.190 nan 0.000 0.451 76 K N 0.152 120.551 120.400 -0.003 0.000 2.057 76 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 76 K C 1.990 178.586 176.600 -0.008 0.000 1.049 76 K CA 1.675 57.970 56.287 0.014 0.000 0.931 76 K CB -0.154 32.384 32.500 0.063 0.000 0.714 76 K HN 0.437 nan 8.250 nan 0.000 0.440 77 N N 0.627 119.315 118.700 -0.019 0.000 2.223 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 77 N C 1.328 176.821 175.510 -0.029 0.000 1.016 77 N CA 1.294 54.332 53.050 -0.020 0.000 0.863 77 N CB -0.192 38.283 38.487 -0.021 0.000 0.983 77 N HN 0.270 nan 8.380 nan 0.000 0.429 78 A N -0.062 122.726 122.820 -0.054 0.000 2.251 78 A HA 0.394 4.713 4.320 -0.000 0.000 0.209 78 A C 1.403 178.957 177.584 -0.050 0.000 1.187 78 A CA 0.638 52.635 52.037 -0.067 0.000 0.823 78 A CB -0.448 18.469 19.000 -0.139 0.000 0.846 78 A HN 0.285 nan 8.150 nan 0.000 0.486 79 G N -1.186 107.590 108.800 -0.038 0.000 2.198 79 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 79 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 79 G C 0.126 174.994 174.900 -0.052 0.000 1.025 79 G CA 0.790 45.870 45.100 -0.033 0.000 0.769 79 G HN 0.330 nan 8.290 nan 0.000 0.507 80 M N -1.207 118.355 119.600 -0.064 0.000 2.753 80 M HA 0.559 5.039 4.480 -0.000 0.000 0.299 80 M C 0.367 176.613 176.300 -0.090 0.000 1.219 80 M CA -0.539 54.710 55.300 -0.085 0.000 0.900 80 M CB 1.576 34.131 32.600 -0.075 0.000 1.628 80 M HN -0.042 nan 8.290 nan 0.000 0.502 81 K N 1.586 121.905 120.400 -0.135 0.000 2.238 81 K HA 0.762 5.082 4.320 -0.000 0.000 0.239 81 K C -0.729 175.863 176.600 -0.013 0.000 0.987 81 K CA -0.508 55.706 56.287 -0.122 0.000 0.857 81 K CB 2.296 34.605 32.500 -0.319 0.000 1.154 81 K HN 0.805 nan 8.250 nan 0.000 0.439 82 M N -0.611 119.004 119.600 0.024 0.000 2.575 82 M HA 0.588 5.068 4.480 -0.000 0.000 0.284 82 M C -1.212 175.080 176.300 -0.014 0.000 1.253 82 M CA -0.802 54.540 55.300 0.070 0.000 0.861 82 M CB 1.957 34.677 32.600 0.200 0.000 1.733 82 M HN 0.365 nan 8.290 nan 0.000 0.462 83 I N 3.100 123.637 120.570 -0.056 0.000 2.495 83 I HA 0.399 4.568 4.170 -0.000 0.000 0.277 83 I C -2.416 173.627 176.117 -0.123 0.000 1.045 83 I CA -1.768 59.450 61.300 -0.136 0.000 1.135 83 I CB 1.796 39.660 38.000 -0.227 0.000 1.241 83 I HN 0.474 nan 8.210 nan 0.000 0.469 84 P HA 0.253 nan 4.420 nan 0.000 0.275 84 P C -0.603 176.579 177.300 -0.198 0.000 1.227 84 P CA 0.054 63.086 63.100 -0.113 0.000 0.781 84 P CB 1.491 33.287 31.700 0.160 0.000 0.906 85 I N 4.128 124.516 120.570 -0.303 0.000 2.355 85 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 85 I C 0.764 176.662 176.117 -0.365 0.000 0.999 85 I CA -0.909 60.223 61.300 -0.281 0.000 1.163 85 I CB 1.227 39.028 38.000 -0.332 0.000 1.316 85 I HN 0.145 nan 8.210 nan 0.000 0.454 86 I N 5.653 126.004 120.570 -0.365 0.000 2.278 86 I HA 0.039 4.208 4.170 -0.000 0.000 0.300 86 I C 0.401 176.360 176.117 -0.263 0.000 1.174 86 I CA 0.204 61.264 61.300 -0.400 0.000 1.347 86 I CB -0.220 37.502 38.000 -0.464 0.000 1.473 86 I HN 0.527 nan 8.210 nan 0.000 0.595 87 S N 3.362 118.872 115.700 -0.317 0.000 3.065 87 S HA 0.031 4.501 4.470 -0.000 0.000 0.311 87 S C 1.331 175.885 174.600 -0.076 0.000 1.204 87 S CA -0.445 57.564 58.200 -0.318 0.000 1.040 87 S CB -0.307 62.338 63.200 -0.925 0.000 1.436 87 S HN 0.721 nan 8.310 nan 0.000 0.532 88 T N -0.059 114.511 114.554 0.026 0.000 3.366 88 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 88 T C 0.407 175.353 174.700 0.410 0.000 1.028 88 T CA -0.435 61.754 62.100 0.148 0.000 0.938 88 T CB -0.611 68.016 68.868 -0.401 0.000 1.046 88 T HN 0.767 nan 8.240 nan 0.000 0.587 89 H N -1.261 118.024 119.070 0.358 0.000 2.834 89 H HA 0.511 5.067 4.556 -0.001 0.000 0.369 89 H C -0.849 174.691 175.328 0.353 0.000 1.174 89 H CA -1.100 55.148 56.048 0.334 0.000 1.165 89 H CB 1.362 31.286 29.762 0.270 0.000 1.820 89 H HN 0.219 nan 8.280 nan 0.000 0.558 90 Q N 0.814 120.790 119.800 0.294 0.000 2.327 90 Q HA 0.275 4.615 4.340 -0.000 0.000 0.254 90 Q C -0.980 174.968 176.000 -0.087 0.000 0.952 90 Q CA -0.486 55.350 55.803 0.054 0.000 0.884 90 Q CB 0.883 29.659 28.738 0.063 0.000 1.224 90 Q HN 0.576 nan 8.270 nan 0.000 0.422 91 c N 3.597 121.875 118.600 -0.536 0.000 2.295 91 c HA 0.875 5.445 4.570 -0.000 0.000 0.331 91 c C 0.026 173.906 174.090 -0.351 0.000 1.280 91 c CA 1.038 56.943 56.329 -0.708 0.000 1.746 91 c CB -0.563 41.000 42.510 -1.577 0.000 2.328 91 c HN 0.999 nan 8.230 nan 0.000 0.521 92 G N 3.663 112.356 108.800 -0.178 0.000 2.742 92 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 92 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 92 G C 0.460 175.326 174.900 -0.057 0.000 1.220 92 G CA 0.231 45.263 45.100 -0.114 0.000 0.783 92 G HN 2.356 nan 8.290 nan 0.000 0.646 93 G N 0.626 109.404 108.800 -0.036 0.000 2.232 93 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 93 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 93 G C 0.287 175.186 174.900 -0.002 0.000 0.996 93 G CA 0.738 45.826 45.100 -0.019 0.000 0.626 93 G HN 1.274 nan 8.290 nan 0.000 0.509 94 N N -0.039 118.667 118.700 0.010 0.000 2.477 94 N HA 0.460 5.200 4.740 -0.000 0.000 0.284 94 N C 0.150 175.681 175.510 0.036 0.000 1.182 94 N CA -0.107 52.962 53.050 0.031 0.000 0.949 94 N CB 2.252 40.767 38.487 0.047 0.000 1.204 94 N HN 0.294 nan 8.380 nan 0.000 0.526 95 V N 1.269 121.213 119.914 0.051 0.000 2.509 95 V HA 0.190 4.310 4.120 -0.000 0.000 0.297 95 V C 1.291 177.404 176.094 0.032 0.000 1.014 95 V CA 1.727 64.047 62.300 0.034 0.000 1.127 95 V CB -0.554 31.285 31.823 0.027 0.000 0.925 95 V HN 0.997 nan 8.190 nan 0.000 0.480 96 G N 4.573 113.385 108.800 0.020 0.000 2.195 96 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 96 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 96 G C -0.110 174.806 174.900 0.027 0.000 0.984 96 G CA 0.161 45.275 45.100 0.024 0.000 0.633 96 G HN 0.797 nan 8.290 nan 0.000 0.525 97 D N 1.084 121.497 120.400 0.022 0.000 2.417 97 D HA 0.461 5.101 4.640 -0.000 0.000 0.250 97 D C -0.067 176.226 176.300 -0.012 0.000 1.166 97 D CA 0.363 54.369 54.000 0.009 0.000 0.881 97 D CB 1.277 42.072 40.800 -0.008 0.000 1.164 97 D HN 0.196 nan 8.370 nan 0.000 0.467 98 D N 2.191 122.582 120.400 -0.015 0.000 2.502 98 D HA 0.252 4.892 4.640 -0.000 0.000 0.301 98 D C -1.103 175.164 176.300 -0.054 0.000 1.202 98 D CA -0.495 53.489 54.000 -0.026 0.000 0.878 98 D CB -0.386 40.411 40.800 -0.005 0.000 1.062 98 D HN 0.429 nan 8.370 nan 0.000 0.499 99 c N 0.421 118.963 118.600 -0.096 0.000 3.211 99 c HA 0.754 5.323 4.570 -0.000 0.000 0.350 99 c C -1.158 172.817 174.090 -0.191 0.000 1.413 99 c CA -1.137 55.097 56.329 -0.158 0.000 1.203 99 c CB 1.178 43.550 42.510 -0.229 0.000 1.506 99 c HN 0.375 nan 8.230 nan 0.000 0.448 100 N N -0.299 118.257 118.700 -0.240 0.000 2.827 100 N HA 0.535 5.275 4.740 -0.000 0.000 0.240 100 N C -1.679 173.668 175.510 -0.272 0.000 1.352 100 N CA -0.169 52.748 53.050 -0.222 0.000 0.760 100 N CB 1.227 39.627 38.487 -0.144 0.000 1.426 100 N HN 0.859 nan 8.380 nan 0.000 0.561 101 V N 4.306 123.983 119.914 -0.396 0.000 2.380 101 V HA 0.489 4.609 4.120 -0.000 0.000 0.268 101 V C -2.101 173.811 176.094 -0.304 0.000 1.008 101 V CA -1.120 60.942 62.300 -0.396 0.000 0.823 101 V CB 1.184 32.601 31.823 -0.676 0.000 1.053 101 V HN 0.441 nan 8.190 nan 0.000 0.446 102 P HA 0.371 nan 4.420 nan 0.000 0.276 102 P C 0.212 177.450 177.300 -0.103 0.000 1.252 102 P CA -0.329 62.715 63.100 -0.095 0.000 0.802 102 P CB 1.517 33.185 31.700 -0.053 0.000 1.035 103 I N -2.316 118.204 120.570 -0.083 0.000 2.882 103 I HA 0.294 4.463 4.170 -0.000 0.000 0.286 103 I C -2.338 173.485 176.117 -0.489 0.000 1.139 103 I CA -2.530 58.592 61.300 -0.297 0.000 1.379 103 I CB -0.941 36.873 38.000 -0.310 0.000 1.410 103 I HN 0.096 nan 8.210 nan 0.000 0.594 104 P HA -0.054 nan 4.420 nan 0.000 0.260 104 P C 0.615 177.419 177.300 -0.826 0.000 1.172 104 P CA 0.349 62.935 63.100 -0.857 0.000 0.760 104 P CB 0.641 31.529 31.700 -1.352 0.000 0.773 105 S N 3.992 119.478 115.700 -0.357 0.000 2.402 105 S HA -0.150 4.319 4.470 -0.000 0.000 0.229 105 S C 1.681 176.225 174.600 -0.092 0.000 1.021 105 S CA 0.451 58.610 58.200 -0.069 0.000 0.974 105 S CB -1.104 62.133 63.200 0.062 0.000 0.800 105 S HN 0.690 nan 8.310 nan 0.000 0.484 106 W N 1.805 123.043 121.300 -0.105 0.000 2.421 106 W HA 0.011 4.671 4.660 -0.000 0.000 0.270 106 W C 1.298 177.730 176.519 -0.143 0.000 1.233 106 W CA 0.576 57.866 57.345 -0.092 0.000 1.226 106 W CB -1.046 28.351 29.460 -0.105 0.000 1.121 106 W HN 0.163 nan 8.180 nan 0.000 0.579 107 V N 1.059 120.405 119.914 -0.947 0.000 2.392 107 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 107 V C 2.100 177.899 176.094 -0.492 0.000 1.059 107 V CA 2.409 64.137 62.300 -0.953 0.000 1.051 107 V CB -1.173 29.760 31.823 -1.485 0.000 0.658 107 V HN 0.230 nan 8.190 nan 0.000 0.455 108 W N 0.155 121.360 121.300 -0.157 0.000 2.421 108 W HA -0.074 4.586 4.660 -0.000 0.000 0.270 108 W C 2.210 178.733 176.519 0.007 0.000 1.233 108 W CA 0.445 57.758 57.345 -0.052 0.000 1.226 108 W CB -0.552 28.870 29.460 -0.062 0.000 1.121 108 W HN 0.265 nan 8.180 nan 0.000 0.579 109 N N 0.103 118.922 118.700 0.197 0.000 2.457 109 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 109 N C 1.577 177.164 175.510 0.128 0.000 1.050 109 N CA 0.773 53.921 53.050 0.164 0.000 0.906 109 N CB -0.427 38.158 38.487 0.164 0.000 0.968 109 N HN 0.261 nan 8.380 nan 0.000 0.445 110 Q N 0.479 120.348 119.800 0.115 0.000 2.291 110 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 110 Q C 0.067 176.099 176.000 0.054 0.000 0.976 110 Q CA 1.118 56.973 55.803 0.087 0.000 0.875 110 Q CB 0.225 29.010 28.738 0.078 0.000 0.927 110 Q HN 0.259 nan 8.270 nan 0.000 0.450 111 K N -0.307 120.127 120.400 0.058 0.000 2.426 111 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 111 K C 0.482 177.114 176.600 0.052 0.000 0.941 111 K CA -0.177 56.124 56.287 0.023 0.000 0.808 111 K CB 2.021 34.499 32.500 -0.038 0.000 1.265 111 K HN -0.056 nan 8.250 nan 0.000 0.432 112 S N -0.990 114.730 115.700 0.034 0.000 2.517 112 S HA -0.028 4.442 4.470 -0.000 0.000 0.214 112 S C 0.524 175.151 174.600 0.046 0.000 0.991 112 S CA 0.052 58.282 58.200 0.050 0.000 0.906 112 S CB -0.201 63.025 63.200 0.043 0.000 0.789 112 S HN 0.661 nan 8.310 nan 0.000 0.513 113 D N 2.448 122.853 120.400 0.007 0.000 2.453 113 D HA 0.217 4.857 4.640 -0.000 0.000 0.282 113 D C -0.065 176.213 176.300 -0.035 0.000 1.222 113 D CA -0.278 53.718 54.000 -0.007 0.000 1.079 113 D CB -0.064 40.713 40.800 -0.039 0.000 1.128 113 D HN 0.194 nan 8.370 nan 0.000 0.568 114 D N -2.173 118.156 120.400 -0.118 0.000 2.559 114 D HA 0.038 4.677 4.640 -0.000 0.000 0.234 114 D C 0.872 176.849 176.300 -0.539 0.000 1.226 114 D CA -0.189 53.589 54.000 -0.370 0.000 0.830 114 D CB -0.404 40.221 40.800 -0.291 0.000 1.028 114 D HN 0.236 nan 8.370 nan 0.000 0.492 115 S N -0.172 115.229 115.700 -0.498 0.000 2.474 115 S HA -0.068 4.401 4.470 -0.000 0.000 0.235 115 S C 1.748 176.095 174.600 -0.422 0.000 0.997 115 S CA 0.251 58.016 58.200 -0.726 0.000 0.949 115 S CB -0.541 61.728 63.200 -1.551 0.000 0.766 115 S HN 0.337 nan 8.310 nan 0.000 0.517 116 L N -0.173 120.890 121.223 -0.266 0.000 2.375 116 L HA 0.244 4.584 4.340 -0.000 0.000 0.215 116 L C 1.071 178.018 176.870 0.128 0.000 1.108 116 L CA 0.083 54.919 54.840 -0.008 0.000 0.830 116 L CB -0.378 41.825 42.059 0.240 0.000 0.959 116 L HN 0.518 nan 8.230 nan 0.000 0.457 117 Y N -2.746 117.575 120.300 0.035 0.000 2.730 117 Y HA 0.701 5.250 4.550 -0.000 0.000 0.325 117 Y C -0.485 175.296 175.900 -0.199 0.000 1.132 117 Y CA -2.122 55.948 58.100 -0.049 0.000 1.206 117 Y CB 0.280 38.716 38.460 -0.040 0.000 1.390 117 Y HN -0.306 nan 8.280 nan 0.000 0.555 118 F N 0.189 120.367 119.950 0.380 0.000 2.523 118 F HA 0.651 5.177 4.527 -0.001 0.000 0.329 118 F C -0.106 175.892 175.800 0.330 0.000 1.061 118 F CA -1.044 57.132 58.000 0.293 0.000 0.967 118 F CB 2.056 41.212 39.000 0.260 0.000 1.218 118 F HN 0.351 nan 8.300 nan 0.000 0.480 119 K N 1.039 121.739 120.400 0.499 0.000 2.535 119 K HA 0.414 4.733 4.320 -0.000 0.000 0.250 119 K C -0.677 176.155 176.600 0.388 0.000 0.948 119 K CA -0.474 56.042 56.287 0.382 0.000 0.796 119 K CB 1.766 34.471 32.500 0.342 0.000 1.216 119 K HN 0.836 nan 8.250 nan 0.000 0.432 120 S N 2.034 117.883 115.700 0.248 0.000 2.661 120 S HA 0.131 4.601 4.470 -0.000 0.000 0.265 120 S C 0.992 175.521 174.600 -0.118 0.000 1.225 120 S CA -0.226 58.071 58.200 0.162 0.000 0.986 120 S CB 0.954 64.200 63.200 0.077 0.000 1.008 120 S HN 0.709 nan 8.310 nan 0.000 0.565 121 E N 0.385 120.370 120.200 -0.358 0.000 2.130 121 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 121 E C 1.627 177.978 176.600 -0.415 0.000 0.998 121 E CA 1.742 57.672 56.400 -0.784 0.000 0.806 121 E CB -0.483 28.980 29.700 -0.395 0.000 0.738 121 E HN 0.911 nan 8.360 nan 0.000 0.459 122 T N -3.163 111.276 114.554 -0.191 0.000 3.122 122 T HA 0.344 4.694 4.350 -0.000 0.000 0.250 122 T C 1.253 175.920 174.700 -0.054 0.000 1.067 122 T CA 0.183 62.221 62.100 -0.103 0.000 0.966 122 T CB 0.779 69.612 68.868 -0.058 0.000 1.002 122 T HN 0.270 nan 8.240 nan 0.000 0.542 123 G N 1.228 110.004 108.800 -0.039 0.000 2.132 123 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 123 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 123 G C 0.029 174.960 174.900 0.051 0.000 0.989 123 G CA -0.089 45.029 45.100 0.029 0.000 0.676 123 G HN 0.655 nan 8.290 nan 0.000 0.522 124 T N 1.033 115.617 114.554 0.050 0.000 2.761 124 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 124 T C 0.681 175.440 174.700 0.099 0.000 0.934 124 T CA -0.242 61.889 62.100 0.051 0.000 1.091 124 T CB 2.225 71.115 68.868 0.036 0.000 0.896 124 T HN 0.394 nan 8.240 nan 0.000 0.515 125 V N 5.040 124.995 119.914 0.068 0.000 2.498 125 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 125 V C 0.512 176.647 176.094 0.069 0.000 1.048 125 V CA -0.745 61.609 62.300 0.089 0.000 0.967 125 V CB 1.109 32.889 31.823 -0.071 0.000 0.988 125 V HN 0.807 nan 8.190 nan 0.000 0.473 126 N N 3.895 122.712 118.700 0.195 0.000 2.354 126 N HA 0.409 5.149 4.740 -0.000 0.000 0.287 126 N C -0.537 175.133 175.510 0.267 0.000 1.016 126 N CA -0.568 52.597 53.050 0.192 0.000 0.871 126 N CB 1.971 40.583 38.487 0.207 0.000 1.299 126 N HN 0.632 nan 8.380 nan 0.000 0.482 127 K N 2.153 122.627 120.400 0.122 0.000 2.792 127 K HA 0.099 4.419 4.320 -0.000 0.000 0.207 127 K C 0.508 177.318 176.600 0.349 0.000 1.103 127 K CA -0.052 56.326 56.287 0.151 0.000 1.048 127 K CB 0.636 32.871 32.500 -0.440 0.000 0.777 127 K HN 0.627 nan 8.250 nan 0.000 0.468 128 E N 0.038 120.423 120.200 0.309 0.000 2.489 128 E HA -0.000 4.349 4.350 -0.000 0.000 0.193 128 E C 0.261 177.070 176.600 0.349 0.000 1.057 128 E CA 0.394 56.954 56.400 0.267 0.000 0.866 128 E CB 0.518 30.315 29.700 0.161 0.000 0.916 128 E HN -0.062 nan 8.360 nan 0.000 0.500 129 T N -0.207 114.618 114.554 0.450 0.000 2.827 129 T HA 0.309 4.659 4.350 -0.000 0.000 0.328 129 T C -1.399 173.570 174.700 0.449 0.000 1.598 129 T CA -0.789 61.575 62.100 0.438 0.000 1.043 129 T CB 0.898 70.005 68.868 0.398 0.000 1.447 129 T HN 0.144 nan 8.240 nan 0.000 0.491 130 L N 3.252 124.658 121.223 0.306 0.000 2.439 130 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 130 L C 1.033 177.885 176.870 -0.031 0.000 1.179 130 L CA -0.772 54.142 54.840 0.124 0.000 0.828 130 L CB 0.401 42.499 42.059 0.065 0.000 1.106 130 L HN 0.604 nan 8.230 nan 0.000 0.467 131 N N 4.437 122.958 118.700 -0.298 0.000 2.452 131 N HA 0.063 4.803 4.740 -0.000 0.000 0.266 131 N C -1.574 173.759 175.510 -0.295 0.000 1.175 131 N CA -1.450 51.252 53.050 -0.580 0.000 0.945 131 N CB 1.334 39.409 38.487 -0.686 0.000 1.063 131 N HN 0.327 nan 8.380 nan 0.000 0.472 132 P HA -0.150 nan 4.420 nan 0.000 0.222 132 P C 1.476 178.680 177.300 -0.160 0.000 1.142 132 P CA 0.901 63.757 63.100 -0.407 0.000 0.788 132 P CB 0.426 31.745 31.700 -0.635 0.000 0.767 133 L N -0.671 120.509 121.223 -0.072 0.000 2.217 133 L HA -0.030 4.309 4.340 -0.000 0.000 0.211 133 L C 1.776 178.759 176.870 0.188 0.000 1.107 133 L CA 0.746 55.648 54.840 0.103 0.000 0.783 133 L CB -0.687 41.524 42.059 0.254 0.000 0.919 133 L HN -0.104 nan 8.230 nan 0.000 0.442 134 A N -0.318 122.529 122.820 0.045 0.000 3.118 134 A HA 0.162 4.481 4.320 -0.000 0.000 0.256 134 A C 1.635 179.192 177.584 -0.045 0.000 1.667 134 A CA 0.269 52.288 52.037 -0.030 0.000 1.338 134 A CB -0.455 18.452 19.000 -0.154 0.000 1.127 134 A HN 0.404 nan 8.150 nan 0.000 0.634 135 S N 0.528 116.231 115.700 0.004 0.000 2.447 135 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 135 S C 1.384 175.958 174.600 -0.043 0.000 1.006 135 S CA 1.055 59.239 58.200 -0.027 0.000 0.957 135 S CB -0.258 62.950 63.200 0.013 0.000 0.773 135 S HN 0.759 nan 8.310 nan 0.000 0.507 136 D N 2.077 122.469 120.400 -0.014 0.000 2.117 136 D HA -0.074 4.565 4.640 -0.000 0.000 0.198 136 D C 1.910 178.189 176.300 -0.035 0.000 0.982 136 D CA 0.898 54.890 54.000 -0.012 0.000 0.828 136 D CB -0.794 40.014 40.800 0.013 0.000 0.967 136 D HN 0.421 nan 8.370 nan 0.000 0.464 137 V N 1.115 120.998 119.914 -0.051 0.000 2.453 137 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 137 V C 2.659 178.691 176.094 -0.105 0.000 1.048 137 V CA 0.743 63.016 62.300 -0.046 0.000 1.049 137 V CB -0.278 31.515 31.823 -0.050 0.000 0.672 137 V HN 0.147 nan 8.190 nan 0.000 0.457 138 I N 0.319 120.759 120.570 -0.217 0.000 2.127 138 I HA -0.246 3.923 4.170 -0.000 0.000 0.241 138 I C 2.614 178.493 176.117 -0.397 0.000 1.075 138 I CA 1.854 62.847 61.300 -0.511 0.000 1.334 138 I CB -1.222 36.479 38.000 -0.500 0.000 1.040 138 I HN 0.321 nan 8.210 nan 0.000 0.405 139 R N 1.221 121.591 120.500 -0.218 0.000 2.096 139 R HA -0.244 4.095 4.340 -0.000 0.000 0.240 139 R C 2.397 178.645 176.300 -0.087 0.000 1.139 139 R CA 2.137 58.154 56.100 -0.139 0.000 0.952 139 R CB -0.172 30.082 30.300 -0.075 0.000 0.854 139 R HN 0.310 nan 8.270 nan 0.000 0.436 140 K N 0.082 120.456 120.400 -0.042 0.000 1.973 140 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 140 K C 1.864 178.498 176.600 0.057 0.000 1.047 140 K CA 1.742 58.040 56.287 0.019 0.000 0.937 140 K CB -0.045 32.485 32.500 0.050 0.000 0.721 140 K HN 0.124 nan 8.250 nan 0.000 0.440 141 E N 0.019 120.277 120.200 0.097 0.000 2.077 141 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 141 E C 2.177 178.820 176.600 0.071 0.000 0.989 141 E CA 1.275 57.793 56.400 0.197 0.000 0.800 141 E CB -0.409 29.499 29.700 0.347 0.000 0.746 141 E HN 0.441 nan 8.360 nan 0.000 0.452 142 Y N 0.731 120.799 120.300 -0.388 0.000 2.263 142 Y HA 0.025 4.575 4.550 -0.001 0.000 0.292 142 Y C 2.564 177.992 175.900 -0.787 0.000 1.130 142 Y CA 0.735 58.374 58.100 -0.768 0.000 1.179 142 Y CB -1.146 36.796 38.460 -0.864 0.000 0.998 142 Y HN 0.079 nan 8.280 nan 0.000 0.532 143 G N -0.266 108.386 108.800 -0.247 0.000 2.418 143 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 143 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 143 G C 1.565 176.435 174.900 -0.049 0.000 1.158 143 G CA 0.935 45.943 45.100 -0.154 0.000 0.771 143 G HN 0.399 nan 8.290 nan 0.000 0.545 144 E N -0.454 119.769 120.200 0.038 0.000 2.072 144 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 144 E C 2.380 179.106 176.600 0.210 0.000 0.985 144 E CA 0.635 57.141 56.400 0.176 0.000 0.801 144 E CB -0.158 29.719 29.700 0.294 0.000 0.750 144 E HN 0.322 nan 8.360 nan 0.000 0.452 145 L N 0.323 121.647 121.223 0.168 0.000 2.056 145 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 145 L C 1.960 178.950 176.870 0.199 0.000 1.078 145 L CA 1.675 56.621 54.840 0.177 0.000 0.749 145 L CB -0.497 41.540 42.059 -0.038 0.000 0.901 145 L HN 0.229 nan 8.230 nan 0.000 0.433 146 Y N -0.920 119.356 120.300 -0.040 0.000 2.145 146 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 146 Y C 2.473 178.270 175.900 -0.171 0.000 1.145 146 Y CA 1.042 59.097 58.100 -0.075 0.000 1.148 146 Y CB -0.615 37.698 38.460 -0.245 0.000 0.981 146 Y HN 0.213 nan 8.280 nan 0.000 0.507 147 T N 0.243 114.798 114.554 0.003 0.000 2.652 147 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 147 T C 2.113 176.771 174.700 -0.070 0.000 1.039 147 T CA 1.310 63.373 62.100 -0.061 0.000 1.153 147 T CB -0.589 68.264 68.868 -0.026 0.000 0.863 147 T HN 0.459 nan 8.240 nan 0.000 0.428 148 A N 0.807 123.557 122.820 -0.117 0.000 1.933 148 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 148 A C 2.035 179.319 177.584 -0.500 0.000 1.175 148 A CA 1.384 53.248 52.037 -0.288 0.000 0.628 148 A CB -0.962 17.571 19.000 -0.778 0.000 0.814 148 A HN 0.478 nan 8.150 nan 0.000 0.444 149 F N 0.812 120.424 119.950 -0.563 0.000 2.146 149 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 149 F C 2.528 178.137 175.800 -0.318 0.000 1.096 149 F CA 1.017 58.571 58.000 -0.744 0.000 1.275 149 F CB -0.393 38.445 39.000 -0.270 0.000 1.008 149 F HN 0.247 nan 8.300 nan 0.000 0.480 150 A N 0.283 123.160 122.820 0.094 0.000 1.902 150 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 150 A C 2.389 180.049 177.584 0.126 0.000 1.181 150 A CA 1.845 54.084 52.037 0.337 0.000 0.623 150 A CB -1.526 17.687 19.000 0.354 0.000 0.818 150 A HN 0.471 nan 8.150 nan 0.000 0.443 151 A N -0.400 122.379 122.820 -0.068 0.000 1.930 151 A HA 0.243 4.562 4.320 -0.000 0.000 0.217 151 A C 2.450 179.949 177.584 -0.141 0.000 1.175 151 A CA 1.851 53.833 52.037 -0.091 0.000 0.627 151 A CB -0.836 18.116 19.000 -0.081 0.000 0.815 151 A HN 1.005 nan 8.150 nan 0.000 0.443 152 A N -1.256 121.374 122.820 -0.316 0.000 1.968 152 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 152 A C 1.942 179.392 177.584 -0.224 0.000 1.169 152 A CA 1.625 53.476 52.037 -0.311 0.000 0.638 152 A CB -0.315 18.320 19.000 -0.609 0.000 0.812 152 A HN 0.389 nan 8.150 nan 0.000 0.446 153 M N -0.602 118.797 119.600 -0.334 0.000 2.556 153 M HA 0.110 4.590 4.480 -0.000 0.000 0.245 153 M C 1.626 178.083 176.300 0.261 0.000 1.128 153 M CA 0.564 55.801 55.300 -0.104 0.000 1.069 153 M CB -0.915 31.366 32.600 -0.532 0.000 1.469 153 M HN 0.508 nan 8.290 nan 0.000 0.494 154 K N 1.606 122.095 120.400 0.148 0.000 2.059 154 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 154 K C -0.883 175.649 176.600 -0.112 0.000 1.050 154 K CA 1.663 57.921 56.287 -0.049 0.000 0.927 154 K CB -0.745 31.670 32.500 -0.142 0.000 0.714 154 K HN 0.180 nan 8.250 nan 0.000 0.447 155 P HA -0.132 nan 4.420 nan 0.000 0.234 155 P C -0.058 176.895 177.300 -0.577 0.000 1.167 155 P CA 1.209 64.044 63.100 -0.441 0.000 0.763 155 P CB -0.008 31.326 31.700 -0.609 0.000 0.835 156 Y N 0.004 120.298 120.300 -0.009 0.000 2.584 156 Y HA 0.216 4.766 4.550 -0.000 0.000 0.254 156 Y C 2.194 178.140 175.900 0.078 0.000 1.177 156 Y CA -0.582 57.524 58.100 0.011 0.000 1.216 156 Y CB -0.276 38.174 38.460 -0.017 0.000 1.172 156 Y HN -0.065 nan 8.280 nan 0.000 0.529 157 K N 0.845 121.376 120.400 0.218 0.000 2.228 157 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 157 K C 0.928 177.637 176.600 0.183 0.000 1.045 157 K CA 2.190 58.655 56.287 0.297 0.000 0.931 157 K CB -0.332 32.164 32.500 -0.006 0.000 0.727 157 K HN 0.436 nan 8.250 nan 0.000 0.458 158 D N 1.502 121.959 120.400 0.096 0.000 2.269 158 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 158 D C 1.748 178.089 176.300 0.069 0.000 0.963 158 D CA 1.310 55.348 54.000 0.064 0.000 0.864 158 D CB 0.053 40.867 40.800 0.024 0.000 0.936 158 D HN 0.363 nan 8.370 nan 0.000 0.505 159 V N -1.865 118.104 119.914 0.093 0.000 3.483 159 V HA 0.333 4.453 4.120 -0.000 0.000 0.301 159 V C 0.758 176.885 176.094 0.055 0.000 1.389 159 V CA -0.562 61.775 62.300 0.062 0.000 1.101 159 V CB -0.609 31.259 31.823 0.075 0.000 0.971 159 V HN -0.049 nan 8.190 nan 0.000 0.434 160 I N 1.789 122.402 120.570 0.072 0.000 2.306 160 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 160 I C 1.442 177.568 176.117 0.015 0.000 1.036 160 I CA 0.026 61.337 61.300 0.019 0.000 1.221 160 I CB 1.523 39.504 38.000 -0.032 0.000 1.385 160 I HN 0.197 nan 8.210 nan 0.000 0.472 161 A N 6.419 129.238 122.820 -0.002 0.000 1.975 161 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 161 A C 0.913 178.474 177.584 -0.038 0.000 1.170 161 A CA 1.000 53.063 52.037 0.043 0.000 0.656 161 A CB 0.227 19.323 19.000 0.159 0.000 0.821 161 A HN 0.691 nan 8.150 nan 0.000 0.449 162 K N -1.332 118.976 120.400 -0.155 0.000 2.607 162 K HA 0.601 4.921 4.320 -0.000 0.000 0.287 162 K C -2.222 174.161 176.600 -0.362 0.000 0.996 162 K CA -0.707 55.424 56.287 -0.261 0.000 0.876 162 K CB 0.981 33.276 32.500 -0.341 0.000 1.496 162 K HN 0.106 nan 8.250 nan 0.000 0.415 163 I N 2.531 122.839 120.570 -0.438 0.000 2.498 163 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 163 I C -1.219 174.641 176.117 -0.427 0.000 1.032 163 I CA -0.857 60.149 61.300 -0.490 0.000 1.073 163 I CB 1.742 39.296 38.000 -0.743 0.000 1.251 163 I HN 0.549 nan 8.210 nan 0.000 0.426 164 Y N 5.657 125.763 120.300 -0.324 0.000 2.387 164 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 164 Y C -0.204 175.541 175.900 -0.260 0.000 1.067 164 Y CA -0.808 57.151 58.100 -0.236 0.000 1.114 164 Y CB 1.844 40.187 38.460 -0.194 0.000 1.208 164 Y HN 0.279 nan 8.280 nan 0.000 0.458 165 L N 1.726 122.971 121.223 0.037 0.000 2.334 165 L HA 0.546 4.886 4.340 -0.000 0.000 0.270 165 L C -0.158 176.741 176.870 0.049 0.000 1.018 165 L CA -0.981 53.843 54.840 -0.028 0.000 0.811 165 L CB 1.782 43.833 42.059 -0.013 0.000 1.271 165 L HN 0.447 nan 8.230 nan 0.000 0.443 166 S N -0.153 115.590 115.700 0.072 0.000 2.448 166 S HA 0.428 4.898 4.470 -0.000 0.000 0.320 166 S C 0.729 175.454 174.600 0.209 0.000 1.071 166 S CA -0.429 57.853 58.200 0.137 0.000 1.113 166 S CB 0.997 64.361 63.200 0.274 0.000 0.972 166 S HN 0.798 nan 8.310 nan 0.000 0.465 167 G N 2.793 111.706 108.800 0.188 0.000 3.042 167 G HA2 0.537 4.496 3.960 -0.000 0.000 0.212 167 G HA3 0.537 4.496 3.960 -0.000 0.000 0.212 167 G C 0.670 175.713 174.900 0.239 0.000 1.166 167 G CA 0.185 45.451 45.100 0.276 0.000 0.767 167 G HN 1.184 nan 8.290 nan 0.000 0.546 168 G N -0.777 108.116 108.800 0.154 0.000 2.360 168 G HA2 0.367 4.327 3.960 -0.000 0.000 0.276 168 G HA3 0.367 4.327 3.960 -0.000 0.000 0.276 168 G C -3.302 171.598 174.900 0.001 0.000 1.256 168 G CA -0.806 44.344 45.100 0.083 0.000 0.890 168 G HN -0.059 nan 8.290 nan 0.000 0.486 169 P HA 0.372 nan 4.420 nan 0.000 0.262 169 P C 0.608 177.783 177.300 -0.207 0.000 1.182 169 P CA 1.898 64.945 63.100 -0.088 0.000 0.761 169 P CB 1.116 32.723 31.700 -0.155 0.000 0.795 170 A N 3.820 126.475 122.820 -0.275 0.000 2.816 170 A HA -0.080 4.240 4.320 -0.000 0.000 0.270 170 A C 1.467 178.698 177.584 -0.587 0.000 1.413 170 A CA 1.302 53.158 52.037 -0.302 0.000 0.866 170 A CB -2.435 16.526 19.000 -0.064 0.000 1.032 170 A HN 1.085 nan 8.150 nan 0.000 0.642 171 G N -2.242 105.890 108.800 -1.114 0.000 2.143 171 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 171 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 171 G C -0.249 174.555 174.900 -0.160 0.000 0.991 171 G CA 1.080 45.855 45.100 -0.541 0.000 0.689 171 G HN 1.277 nan 8.290 nan 0.000 0.522 172 E N -1.145 118.994 120.200 -0.101 0.000 2.227 172 E HA 0.597 4.946 4.350 -0.000 0.000 0.268 172 E C -0.051 176.610 176.600 0.100 0.000 0.907 172 E CA -1.132 55.295 56.400 0.046 0.000 0.786 172 E CB 1.879 31.628 29.700 0.083 0.000 1.191 172 E HN 0.182 nan 8.360 nan 0.000 0.411 173 L N 4.803 126.152 121.223 0.210 0.000 2.536 173 L HA 0.205 4.544 4.340 -0.000 0.000 0.282 173 L C -0.375 176.600 176.870 0.174 0.000 1.147 173 L CA 0.886 55.856 54.840 0.216 0.000 0.936 173 L CB -0.898 41.363 42.059 0.336 0.000 1.279 173 L HN 0.575 nan 8.230 nan 0.000 0.461 174 R N 2.160 122.625 120.500 -0.058 0.000 2.789 174 R HA 0.315 4.654 4.340 -0.000 0.000 0.279 174 R C -1.598 174.458 176.300 -0.406 0.000 1.010 174 R CA -1.034 54.918 56.100 -0.247 0.000 0.855 174 R CB 0.391 30.568 30.300 -0.204 0.000 1.312 174 R HN 0.143 nan 8.270 nan 0.000 0.479 175 Y N 0.697 120.793 120.300 -0.340 0.000 2.320 175 Y HA 0.377 4.926 4.550 -0.001 0.000 0.324 175 Y C -1.632 173.997 175.900 -0.452 0.000 1.190 175 Y CA -2.158 55.684 58.100 -0.430 0.000 1.215 175 Y CB 1.494 39.770 38.460 -0.306 0.000 1.221 175 Y HN 0.369 nan 8.280 nan 0.000 0.486 176 P HA 0.022 nan 4.420 nan 0.000 0.230 176 P C 0.129 177.273 177.300 -0.260 0.000 1.791 176 P CA 0.113 62.970 63.100 -0.406 0.000 1.020 176 P CB -0.040 31.411 31.700 -0.415 0.000 1.977 177 S N 0.239 115.835 115.700 -0.173 0.000 2.489 177 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 177 S C 0.688 175.361 174.600 0.122 0.000 0.995 177 S CA 0.048 58.245 58.200 -0.005 0.000 0.934 177 S CB -1.009 62.214 63.200 0.037 0.000 0.771 177 S HN 0.423 nan 8.310 nan 0.000 0.522 178 Y N 1.919 122.259 120.300 0.066 0.000 2.805 178 Y HA 0.728 5.278 4.550 -0.001 0.000 0.339 178 Y C -0.264 175.694 175.900 0.096 0.000 1.012 178 Y CA -1.022 57.162 58.100 0.140 0.000 1.262 178 Y CB 0.086 38.749 38.460 0.339 0.000 1.100 178 Y HN 0.109 nan 8.280 nan 0.000 0.559 179 T N -2.271 112.339 114.554 0.094 0.000 2.893 179 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 179 T C 0.956 175.688 174.700 0.053 0.000 1.028 179 T CA -0.126 61.998 62.100 0.039 0.000 0.995 179 T CB 1.754 70.613 68.868 -0.015 0.000 1.051 179 T HN 0.611 nan 8.240 nan 0.000 0.470 180 T N -0.259 114.318 114.554 0.037 0.000 2.777 180 T HA -0.155 4.194 4.350 -0.000 0.000 0.266 180 T C 2.189 176.898 174.700 0.014 0.000 1.040 180 T CA 1.603 63.719 62.100 0.025 0.000 1.141 180 T CB -1.118 67.758 68.868 0.015 0.000 0.868 180 T HN 0.807 nan 8.240 nan 0.000 0.444 181 S N 1.559 117.263 115.700 0.007 0.000 2.419 181 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 181 S C 1.765 176.368 174.600 0.005 0.000 1.016 181 S CA 1.325 59.525 58.200 0.000 0.000 0.974 181 S CB -0.663 62.532 63.200 -0.008 0.000 0.786 181 S HN 0.521 nan 8.310 nan 0.000 0.492 182 D N 1.228 121.637 120.400 0.014 0.000 2.349 182 D HA 0.201 4.841 4.640 -0.000 0.000 0.215 182 D C 1.379 177.693 176.300 0.022 0.000 1.016 182 D CA 0.690 54.702 54.000 0.019 0.000 0.870 182 D CB -0.420 40.396 40.800 0.027 0.000 0.917 182 D HN 0.538 nan 8.370 nan 0.000 0.524 183 G N 0.339 109.153 108.800 0.024 0.000 2.179 183 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 183 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 183 G C 0.874 175.798 174.900 0.040 0.000 1.010 183 G CA 1.010 46.124 45.100 0.023 0.000 0.736 183 G HN 0.455 nan 8.290 nan 0.000 0.513 184 T N -1.749 112.846 114.554 0.069 0.000 3.176 184 T HA 0.560 4.909 4.350 -0.000 0.000 0.263 184 T C 1.385 176.192 174.700 0.179 0.000 1.021 184 T CA 0.669 62.839 62.100 0.116 0.000 0.905 184 T CB 1.017 69.963 68.868 0.130 0.000 1.057 184 T HN 1.273 nan 8.240 nan 0.000 0.558 185 G N 0.889 109.758 108.800 0.115 0.000 2.664 185 G HA2 0.330 4.290 3.960 -0.000 0.000 0.242 185 G HA3 0.330 4.290 3.960 -0.000 0.000 0.242 185 G C -0.459 174.425 174.900 -0.026 0.000 1.225 185 G CA -0.781 44.379 45.100 0.100 0.000 0.849 185 G HN 0.536 nan 8.290 nan 0.000 0.581 186 Y N 2.026 122.094 120.300 -0.386 0.000 2.702 186 Y HA 0.251 4.800 4.550 -0.001 0.000 0.336 186 Y C -0.958 174.661 175.900 -0.468 0.000 1.235 186 Y CA -1.075 56.497 58.100 -0.881 0.000 1.492 186 Y CB 1.081 38.770 38.460 -1.284 0.000 1.308 186 Y HN 0.340 nan 8.280 nan 0.000 0.589 187 P HA 0.157 nan 4.420 nan 0.000 0.259 187 P C -0.676 176.432 177.300 -0.321 0.000 1.530 187 P CA -0.071 62.273 63.100 -1.259 0.000 1.022 187 P CB 0.143 31.089 31.700 -1.256 0.000 1.514 188 S N 1.275 116.875 115.700 -0.166 0.000 2.584 188 S HA 0.181 4.650 4.470 -0.000 0.000 0.270 188 S C 0.798 175.517 174.600 0.199 0.000 1.346 188 S CA -0.508 57.711 58.200 0.031 0.000 1.018 188 S CB 0.459 63.671 63.200 0.020 0.000 0.899 188 S HN 0.363 nan 8.310 nan 0.000 0.542 189 R N 0.427 121.003 120.500 0.127 0.000 2.679 189 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 189 R C 0.510 176.869 176.300 0.100 0.000 1.076 189 R CA -0.448 55.713 56.100 0.101 0.000 1.160 189 R CB -0.066 30.265 30.300 0.052 0.000 1.054 189 R HN 0.576 nan 8.270 nan 0.000 0.507 190 G N 0.700 109.523 108.800 0.039 0.000 2.511 190 G HA2 0.383 4.343 3.960 -0.000 0.000 0.316 190 G HA3 0.383 4.343 3.960 -0.000 0.000 0.316 190 G C -1.019 173.837 174.900 -0.072 0.000 1.210 190 G CA -1.072 44.046 45.100 0.029 0.000 0.969 190 G HN 0.490 nan 8.290 nan 0.000 0.492 191 K N -0.408 119.958 120.400 -0.057 0.000 2.203 191 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 191 K C -0.962 175.581 176.600 -0.095 0.000 0.944 191 K CA -0.480 55.777 56.287 -0.051 0.000 0.829 191 K CB 1.928 34.438 32.500 0.017 0.000 1.125 191 K HN 0.338 nan 8.250 nan 0.000 0.430 192 F N 1.496 121.488 119.950 0.070 0.000 2.506 192 F HA -0.001 4.526 4.527 -0.001 0.000 0.351 192 F C 1.414 177.369 175.800 0.259 0.000 1.136 192 F CA 0.306 58.352 58.000 0.077 0.000 1.298 192 F CB 0.628 39.614 39.000 -0.022 0.000 1.145 192 F HN 0.266 nan 8.300 nan 0.000 0.593 193 Q N 2.527 122.565 119.800 0.395 0.000 2.263 193 Q HA 0.352 4.691 4.340 -0.000 0.000 0.337 193 Q C -0.248 176.043 176.000 0.485 0.000 0.906 193 Q CA -0.090 55.964 55.803 0.417 0.000 1.124 193 Q CB 1.174 30.079 28.738 0.278 0.000 1.255 193 Q HN 0.633 nan 8.270 nan 0.000 0.435 194 A N 0.162 123.201 122.820 0.364 0.000 2.985 194 A HA 0.389 4.708 4.320 -0.000 0.000 0.303 194 A C -0.374 177.113 177.584 -0.162 0.000 1.048 194 A CA -0.285 51.872 52.037 0.200 0.000 1.016 194 A CB -0.096 19.090 19.000 0.309 0.000 1.118 194 A HN 0.238 nan 8.150 nan 0.000 0.529 195 Y N 0.268 120.705 120.300 0.229 0.000 2.584 195 Y HA 0.131 4.680 4.550 -0.000 0.000 0.254 195 Y C 1.447 177.437 175.900 0.152 0.000 1.177 195 Y CA 0.127 58.321 58.100 0.156 0.000 1.216 195 Y CB 0.138 38.667 38.460 0.115 0.000 1.172 195 Y HN 0.425 nan 8.280 nan 0.000 0.529 196 T N -2.380 112.319 114.554 0.242 0.000 2.868 196 T HA 0.059 4.409 4.350 -0.000 0.000 0.292 196 T C 1.184 175.979 174.700 0.159 0.000 1.028 196 T CA -0.555 61.650 62.100 0.174 0.000 1.059 196 T CB 1.280 70.194 68.868 0.077 0.000 0.991 196 T HN 0.079 nan 8.240 nan 0.000 0.531 197 E N 0.324 120.610 120.200 0.144 0.000 2.118 197 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 197 E C 1.509 178.206 176.600 0.162 0.000 0.992 197 E CA 0.948 57.430 56.400 0.137 0.000 0.804 197 E CB -0.511 29.264 29.700 0.126 0.000 0.741 197 E HN 0.764 nan 8.360 nan 0.000 0.458 198 F N 1.541 121.507 119.950 0.028 0.000 2.102 198 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 198 F C 2.294 178.156 175.800 0.103 0.000 1.105 198 F CA 1.413 59.438 58.000 0.041 0.000 1.239 198 F CB -0.448 38.547 39.000 -0.009 0.000 0.991 198 F HN 0.001 nan 8.300 nan 0.000 0.474 199 A N 0.127 123.052 122.820 0.175 0.000 1.902 199 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 199 A C 2.243 179.893 177.584 0.111 0.000 1.181 199 A CA 1.896 54.063 52.037 0.216 0.000 0.623 199 A CB -0.669 18.508 19.000 0.295 0.000 0.818 199 A HN 0.458 nan 8.150 nan 0.000 0.443 200 K N -0.074 120.359 120.400 0.055 0.000 2.097 200 K HA -0.063 4.256 4.320 -0.000 0.000 0.206 200 K C 2.313 178.905 176.600 -0.013 0.000 1.049 200 K CA 1.442 57.742 56.287 0.020 0.000 0.933 200 K CB -0.181 32.346 32.500 0.044 0.000 0.717 200 K HN 0.420 nan 8.250 nan 0.000 0.442 201 S N 1.000 116.671 115.700 -0.048 0.000 2.368 201 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 201 S C 1.712 176.232 174.600 -0.135 0.000 1.029 201 S CA 1.088 59.233 58.200 -0.091 0.000 0.988 201 S CB -0.009 63.127 63.200 -0.107 0.000 0.838 201 S HN 0.190 nan 8.310 nan 0.000 0.462 202 K N 1.203 121.496 120.400 -0.178 0.000 2.026 202 K HA 0.019 4.338 4.320 -0.000 0.000 0.208 202 K C 1.734 178.294 176.600 -0.067 0.000 1.048 202 K CA 0.933 57.190 56.287 -0.050 0.000 0.929 202 K CB -0.957 31.602 32.500 0.097 0.000 0.713 202 K HN 0.402 nan 8.250 nan 0.000 0.439 203 F N 2.611 122.192 119.950 -0.614 0.000 2.095 203 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 203 F C 2.532 178.114 175.800 -0.363 0.000 1.104 203 F CA 1.565 58.851 58.000 -1.190 0.000 1.232 203 F CB -0.366 37.821 39.000 -1.354 0.000 0.987 203 F HN -0.034 nan 8.300 nan 0.000 0.475 204 R N -0.127 120.162 120.500 -0.351 0.000 2.083 204 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 204 R C 2.112 178.287 176.300 -0.208 0.000 1.137 204 R CA 1.922 57.847 56.100 -0.291 0.000 0.951 204 R CB -0.484 29.739 30.300 -0.128 0.000 0.851 204 R HN 0.328 nan 8.270 nan 0.000 0.434 205 L N -0.646 120.506 121.223 -0.118 0.000 2.056 205 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 205 L C 2.031 178.881 176.870 -0.033 0.000 1.078 205 L CA 1.588 56.392 54.840 -0.060 0.000 0.749 205 L CB -1.115 40.935 42.059 -0.014 0.000 0.901 205 L HN 0.353 nan 8.230 nan 0.000 0.433 206 W N -0.281 120.912 121.300 -0.179 0.000 2.335 206 W HA -0.215 4.444 4.660 -0.000 0.000 0.311 206 W C 2.374 178.798 176.519 -0.158 0.000 1.213 206 W CA 1.927 59.211 57.345 -0.102 0.000 1.274 206 W CB -0.177 29.267 29.460 -0.027 0.000 1.148 206 W HN -0.090 nan 8.180 nan 0.000 0.498 207 V N 1.027 120.886 119.914 -0.093 0.000 2.270 207 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 207 V C 2.314 178.275 176.094 -0.223 0.000 1.043 207 V CA 2.062 64.254 62.300 -0.181 0.000 1.014 207 V CB -1.103 30.578 31.823 -0.237 0.000 0.645 207 V HN 0.221 nan 8.190 nan 0.000 0.447 208 L N 0.562 121.665 121.223 -0.200 0.000 2.191 208 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 208 L C 2.471 179.229 176.870 -0.187 0.000 1.103 208 L CA 1.706 56.449 54.840 -0.162 0.000 0.769 208 L CB -0.707 41.272 42.059 -0.132 0.000 0.908 208 L HN 0.504 nan 8.230 nan 0.000 0.438 209 N N 0.618 119.175 118.700 -0.238 0.000 2.216 209 N HA -0.227 4.512 4.740 -0.000 0.000 0.183 209 N C 1.923 177.215 175.510 -0.363 0.000 1.017 209 N CA 1.114 54.012 53.050 -0.252 0.000 0.861 209 N CB 0.180 38.526 38.487 -0.235 0.000 0.986 209 N HN 0.326 nan 8.380 nan 0.000 0.428 210 K N -0.481 119.580 120.400 -0.564 0.000 2.031 210 K HA -0.122 4.197 4.320 -0.000 0.000 0.205 210 K C 1.257 177.406 176.600 -0.752 0.000 1.049 210 K CA 1.210 57.035 56.287 -0.771 0.000 0.939 210 K CB -0.052 31.746 32.500 -1.169 0.000 0.717 210 K HN 0.229 nan 8.250 nan 0.000 0.438 211 Y N -1.156 118.974 120.300 -0.282 0.000 2.509 211 Y HA 0.195 4.745 4.550 -0.000 0.000 0.270 211 Y C 1.699 177.490 175.900 -0.182 0.000 1.103 211 Y CA 0.359 58.322 58.100 -0.228 0.000 1.278 211 Y CB 0.895 39.186 38.460 -0.282 0.000 1.087 211 Y HN 0.393 nan 8.280 nan 0.000 0.542 212 G N 0.357 109.109 108.800 -0.079 0.000 2.458 212 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 212 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 212 G C 0.376 175.239 174.900 -0.061 0.000 1.113 212 G CA 0.481 45.537 45.100 -0.074 0.000 0.655 212 G HN 0.636 nan 8.290 nan 0.000 0.513 213 S N -1.250 114.419 115.700 -0.052 0.000 2.579 213 S HA 0.679 5.148 4.470 -0.000 0.000 0.272 213 S C 0.497 175.033 174.600 -0.107 0.000 1.141 213 S CA 0.185 58.342 58.200 -0.071 0.000 0.843 213 S CB 1.792 64.957 63.200 -0.058 0.000 1.122 213 S HN 1.180 nan 8.310 nan 0.000 0.468 214 L N 1.968 123.122 121.223 -0.114 0.000 2.131 214 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 214 L C 1.692 178.469 176.870 -0.156 0.000 1.092 214 L CA 2.022 56.772 54.840 -0.149 0.000 0.759 214 L CB -1.256 40.739 42.059 -0.107 0.000 0.903 214 L HN 0.822 nan 8.230 nan 0.000 0.435 215 N N -0.494 118.138 118.700 -0.112 0.000 2.120 215 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 215 N C 1.652 177.086 175.510 -0.126 0.000 1.024 215 N CA 1.505 54.496 53.050 -0.098 0.000 0.852 215 N CB -0.260 38.188 38.487 -0.065 0.000 1.003 215 N HN 0.356 nan 8.380 nan 0.000 0.424 216 E N 0.320 120.442 120.200 -0.130 0.000 2.152 216 E HA -0.027 4.322 4.350 -0.000 0.000 0.192 216 E C 2.099 178.466 176.600 -0.389 0.000 0.983 216 E CA 0.435 56.749 56.400 -0.143 0.000 0.818 216 E CB -0.296 29.396 29.700 -0.014 0.000 0.758 216 E HN 0.191 nan 8.360 nan 0.000 0.467 217 V N 2.559 122.157 119.914 -0.526 0.000 2.295 217 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 217 V C 1.996 177.675 176.094 -0.692 0.000 1.049 217 V CA 1.674 63.380 62.300 -0.989 0.000 1.024 217 V CB -0.560 30.749 31.823 -0.856 0.000 0.648 217 V HN 0.197 nan 8.190 nan 0.000 0.447 218 N N 0.243 118.736 118.700 -0.345 0.000 2.166 218 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 218 N C 1.826 177.279 175.510 -0.095 0.000 1.019 218 N CA 1.267 54.231 53.050 -0.142 0.000 0.856 218 N CB -0.250 38.184 38.487 -0.089 0.000 0.993 218 N HN 0.537 nan 8.380 nan 0.000 0.426 219 K N 0.732 121.049 120.400 -0.138 0.000 2.026 219 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 219 K C 2.075 178.644 176.600 -0.052 0.000 1.048 219 K CA 1.283 57.524 56.287 -0.076 0.000 0.929 219 K CB -0.120 32.337 32.500 -0.072 0.000 0.713 219 K HN 0.108 nan 8.250 nan 0.000 0.439 220 A N 0.521 123.249 122.820 -0.153 0.000 1.898 220 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 220 A C 1.566 179.262 177.584 0.186 0.000 1.181 220 A CA 1.053 53.057 52.037 -0.054 0.000 0.620 220 A CB -0.581 18.235 19.000 -0.308 0.000 0.819 220 A HN 0.374 nan 8.150 nan 0.000 0.442 221 W N -1.144 120.089 121.300 -0.112 0.000 2.737 221 W HA 0.339 4.999 4.660 -0.000 0.000 0.262 221 W C 1.517 178.032 176.519 -0.006 0.000 1.282 221 W CA 0.443 57.783 57.345 -0.009 0.000 1.386 221 W CB -0.914 28.551 29.460 0.008 0.000 1.099 221 W HN 0.625 nan 8.180 nan 0.000 0.621 222 G N 1.621 110.530 108.800 0.182 0.000 2.289 222 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.280 222 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.280 222 G C 0.218 175.169 174.900 0.085 0.000 1.089 222 G CA 0.528 45.686 45.100 0.096 0.000 0.939 222 G HN 0.264 nan 8.290 nan 0.000 0.499 223 T N -3.258 111.353 114.554 0.095 0.000 2.807 223 T HA 0.820 5.169 4.350 -0.000 0.000 0.277 223 T C 0.135 174.852 174.700 0.028 0.000 1.006 223 T CA -0.807 61.335 62.100 0.070 0.000 1.006 223 T CB 2.249 71.198 68.868 0.136 0.000 1.274 223 T HN -0.008 nan 8.240 nan 0.000 0.569 224 K N 1.128 121.538 120.400 0.016 0.000 3.123 224 K HA 0.347 4.667 4.320 -0.000 0.000 0.209 224 K C -0.349 176.250 176.600 -0.003 0.000 1.132 224 K CA -0.293 55.994 56.287 -0.000 0.000 0.992 224 K CB 0.065 32.562 32.500 -0.004 0.000 0.773 224 K HN 0.586 nan 8.250 nan 0.000 0.458 225 L N 1.762 122.987 121.223 0.003 0.000 2.513 225 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 225 L C 1.409 178.269 176.870 -0.016 0.000 1.187 225 L CA -0.074 54.766 54.840 0.000 0.000 0.895 225 L CB 0.231 42.297 42.059 0.012 0.000 1.147 225 L HN 0.048 nan 8.230 nan 0.000 0.483 226 I N 0.635 121.197 120.570 -0.013 0.000 3.035 226 I HA 0.017 4.187 4.170 -0.000 0.000 0.271 226 I C 1.137 177.243 176.117 -0.019 0.000 1.190 226 I CA 0.976 62.266 61.300 -0.016 0.000 1.472 226 I CB -0.071 37.922 38.000 -0.011 0.000 1.116 226 I HN 0.596 nan 8.210 nan 0.000 0.443 227 S N -0.167 115.524 115.700 -0.015 0.000 2.599 227 S HA 0.343 4.813 4.470 -0.000 0.000 0.287 227 S C 0.709 175.297 174.600 -0.021 0.000 1.105 227 S CA -0.522 57.668 58.200 -0.017 0.000 0.899 227 S CB 1.689 64.884 63.200 -0.008 0.000 1.100 227 S HN 0.158 nan 8.310 nan 0.000 0.482 228 E N 1.339 121.522 120.200 -0.028 0.000 2.274 228 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 228 E C 0.996 177.585 176.600 -0.017 0.000 0.996 228 E CA 0.747 57.124 56.400 -0.038 0.000 0.840 228 E CB -0.170 29.501 29.700 -0.049 0.000 0.772 228 E HN 0.449 nan 8.360 nan 0.000 0.491 229 L N 0.170 121.390 121.223 -0.004 0.000 2.551 229 L HA -0.035 4.304 4.340 -0.000 0.000 0.228 229 L C 2.007 178.892 176.870 0.025 0.000 1.153 229 L CA 0.813 55.660 54.840 0.010 0.000 0.851 229 L CB -0.238 41.827 42.059 0.011 0.000 0.959 229 L HN 0.055 nan 8.230 nan 0.000 0.451 230 A N -0.880 121.955 122.820 0.024 0.000 2.178 230 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 230 A C 1.174 178.806 177.584 0.079 0.000 1.157 230 A CA -0.058 52.001 52.037 0.037 0.000 0.780 230 A CB -0.428 18.586 19.000 0.023 0.000 0.828 230 A HN 0.247 nan 8.150 nan 0.000 0.476 231 I N 1.559 122.188 120.570 0.097 0.000 2.421 231 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 231 I C -0.577 175.672 176.117 0.220 0.000 1.089 231 I CA 0.415 61.837 61.300 0.203 0.000 1.354 231 I CB 0.153 38.202 38.000 0.081 0.000 1.413 231 I HN 0.175 nan 8.210 nan 0.000 0.513 232 L N 8.001 129.399 121.223 0.292 0.000 2.403 232 L HA 0.613 4.953 4.340 -0.000 0.000 0.253 232 L C -2.390 174.560 176.870 0.133 0.000 1.045 232 L CA -1.827 53.135 54.840 0.203 0.000 0.845 232 L CB 2.317 44.418 42.059 0.070 0.000 1.447 232 L HN 0.309 nan 8.230 nan 0.000 0.411 233 P HA 0.195 nan 4.420 nan 0.000 0.275 233 P C -2.730 174.217 177.300 -0.587 0.000 1.266 233 P CA -1.433 61.199 63.100 -0.780 0.000 0.793 233 P CB -0.534 30.605 31.700 -0.934 0.000 1.074 234 P HA -0.051 nan 4.420 nan 0.000 0.262 234 P C 0.955 178.137 177.300 -0.196 0.000 1.182 234 P CA 0.484 63.233 63.100 -0.584 0.000 0.761 234 P CB 0.150 31.178 31.700 -1.121 0.000 0.795 235 S N 0.877 116.509 115.700 -0.114 0.000 2.436 235 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 235 S C 0.657 175.233 174.600 -0.040 0.000 1.014 235 S CA 0.476 58.651 58.200 -0.043 0.000 0.950 235 S CB -0.114 63.058 63.200 -0.047 0.000 0.784 235 S HN 0.512 nan 8.310 nan 0.000 0.504 236 D N 0.580 120.969 120.400 -0.019 0.000 2.421 236 D HA 0.441 5.080 4.640 -0.000 0.000 0.254 236 D C 0.990 177.347 176.300 0.094 0.000 1.238 236 D CA -0.240 53.775 54.000 0.024 0.000 0.919 236 D CB 1.280 42.100 40.800 0.033 0.000 1.152 236 D HN 0.145 nan 8.370 nan 0.000 0.552 237 G N 2.864 111.734 108.800 0.117 0.000 2.418 237 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 237 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 237 G C 1.144 176.222 174.900 0.297 0.000 1.158 237 G CA 0.750 46.015 45.100 0.276 0.000 0.771 237 G HN 0.565 nan 8.290 nan 0.000 0.545 238 E N -0.337 119.968 120.200 0.174 0.000 2.072 238 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 238 E C 2.403 179.090 176.600 0.145 0.000 0.985 238 E CA 0.983 57.467 56.400 0.140 0.000 0.801 238 E CB -0.184 29.569 29.700 0.087 0.000 0.750 238 E HN 0.482 nan 8.360 nan 0.000 0.452 239 Q N -0.024 119.858 119.800 0.137 0.000 2.119 239 Q HA -0.187 4.152 4.340 -0.000 0.000 0.201 239 Q C 1.999 178.097 176.000 0.164 0.000 0.972 239 Q CA 1.261 57.134 55.803 0.117 0.000 0.847 239 Q CB -0.276 28.512 28.738 0.084 0.000 0.903 239 Q HN 0.387 nan 8.270 nan 0.000 0.433 240 F N 0.899 120.894 119.950 0.076 0.000 2.186 240 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 240 F C 1.873 177.808 175.800 0.226 0.000 1.090 240 F CA 1.019 59.078 58.000 0.098 0.000 1.307 240 F CB -0.092 38.908 39.000 0.000 0.000 1.019 240 F HN 0.038 nan 8.300 nan 0.000 0.489 241 L N -0.534 120.852 121.223 0.271 0.000 2.376 241 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 241 L C 2.231 179.170 176.870 0.114 0.000 1.133 241 L CA 0.653 55.578 54.840 0.141 0.000 0.816 241 L CB -0.419 41.732 42.059 0.153 0.000 0.933 241 L HN 0.254 nan 8.230 nan 0.000 0.449 242 M N -0.055 119.634 119.600 0.148 0.000 2.191 242 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 242 M C 1.382 177.800 176.300 0.196 0.000 1.083 242 M CA 1.480 56.866 55.300 0.144 0.000 1.154 242 M CB -0.062 32.584 32.600 0.077 0.000 1.344 242 M HN 0.377 nan 8.290 nan 0.000 0.431 243 N N -1.404 117.326 118.700 0.049 0.000 2.011 243 N HA 0.068 4.808 4.740 -0.000 0.000 0.228 243 N C 1.261 176.573 175.510 -0.329 0.000 1.378 243 N CA 0.660 53.600 53.050 -0.183 0.000 0.852 243 N CB -0.666 37.749 38.487 -0.120 0.000 1.111 243 N HN 0.201 nan 8.380 nan 0.000 0.497 244 G N 1.385 110.045 108.800 -0.233 0.000 2.422 244 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 244 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 244 G C 1.296 175.828 174.900 -0.613 0.000 1.146 244 G CA 1.244 46.172 45.100 -0.285 0.000 0.769 244 G HN 0.522 nan 8.290 nan 0.000 0.547 245 Y N 0.277 119.956 120.300 -1.035 0.000 2.403 245 Y HA 0.133 4.683 4.550 -0.001 0.000 0.291 245 Y C 2.136 177.867 175.900 -0.281 0.000 1.143 245 Y CA 0.572 58.197 58.100 -0.793 0.000 1.257 245 Y CB -0.430 37.673 38.460 -0.594 0.000 0.984 245 Y HN 0.117 nan 8.280 nan 0.000 0.550 246 L N 0.811 121.505 121.223 -0.883 0.000 2.313 246 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 246 L C 1.537 178.268 176.870 -0.232 0.000 1.119 246 L CA 0.430 54.925 54.840 -0.575 0.000 0.809 246 L CB -0.569 41.104 42.059 -0.643 0.000 0.933 246 L HN 0.334 nan 8.230 nan 0.000 0.449 247 S N -0.898 114.698 115.700 -0.172 0.000 2.624 247 S HA 0.067 4.537 4.470 -0.000 0.000 0.263 247 S C 0.883 175.494 174.600 0.019 0.000 1.287 247 S CA -0.584 57.587 58.200 -0.048 0.000 0.990 247 S CB 1.064 64.256 63.200 -0.013 0.000 0.950 247 S HN 0.090 nan 8.310 nan 0.000 0.561 248 M N 0.798 120.443 119.600 0.075 0.000 2.159 248 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 248 M C 1.724 178.078 176.300 0.090 0.000 1.063 248 M CA 1.587 56.987 55.300 0.166 0.000 1.110 248 M CB -1.198 31.571 32.600 0.282 0.000 1.374 248 M HN 0.874 nan 8.290 nan 0.000 0.411 249 Y N -0.078 120.013 120.300 -0.348 0.000 2.145 249 Y HA -0.036 4.513 4.550 -0.001 0.000 0.286 249 Y C 2.016 177.808 175.900 -0.181 0.000 1.145 249 Y CA 2.062 59.648 58.100 -0.856 0.000 1.148 249 Y CB -1.047 36.769 38.460 -1.074 0.000 0.981 249 Y HN 0.240 nan 8.280 nan 0.000 0.507 250 G N 0.055 108.779 108.800 -0.128 0.000 2.418 250 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 250 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 250 G C 1.644 176.615 174.900 0.119 0.000 1.158 250 G CA 1.055 46.206 45.100 0.085 0.000 0.771 250 G HN 0.310 nan 8.290 nan 0.000 0.545 251 K N 0.519 120.982 120.400 0.104 0.000 2.032 251 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 251 K C 2.212 178.950 176.600 0.230 0.000 1.048 251 K CA 1.519 57.910 56.287 0.173 0.000 0.927 251 K CB -0.258 32.354 32.500 0.187 0.000 0.712 251 K HN 0.140 nan 8.250 nan 0.000 0.441 252 D N -1.122 119.464 120.400 0.310 0.000 2.097 252 D HA -0.175 4.464 4.640 -0.000 0.000 0.195 252 D C 1.794 178.283 176.300 0.315 0.000 0.989 252 D CA 0.994 55.313 54.000 0.532 0.000 0.827 252 D CB -0.341 41.011 40.800 0.920 0.000 0.966 252 D HN 0.203 nan 8.370 nan 0.000 0.456 253 Y N 1.223 121.501 120.300 -0.037 0.000 2.181 253 Y HA -0.140 4.409 4.550 -0.000 0.000 0.288 253 Y C 2.132 177.944 175.900 -0.146 0.000 1.146 253 Y CA 1.336 59.218 58.100 -0.362 0.000 1.164 253 Y CB -0.382 37.508 38.460 -0.950 0.000 0.982 253 Y HN -0.075 nan 8.280 nan 0.000 0.515 254 L N -0.015 121.156 121.223 -0.086 0.000 2.156 254 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 254 L C 2.549 179.397 176.870 -0.035 0.000 1.095 254 L CA 1.564 56.391 54.840 -0.022 0.000 0.770 254 L CB -0.535 41.630 42.059 0.177 0.000 0.914 254 L HN 0.300 nan 8.230 nan 0.000 0.439 255 E N -0.147 120.052 120.200 -0.001 0.000 2.031 255 E HA -0.288 4.061 4.350 -0.000 0.000 0.193 255 E C 2.081 178.569 176.600 -0.188 0.000 0.994 255 E CA 1.701 58.103 56.400 0.002 0.000 0.800 255 E CB -0.228 29.584 29.700 0.186 0.000 0.752 255 E HN 0.477 nan 8.360 nan 0.000 0.447 256 W N 0.341 121.253 121.300 -0.648 0.000 2.355 256 W HA -0.274 4.386 4.660 -0.001 0.000 0.309 256 W C 2.064 178.299 176.519 -0.473 0.000 1.206 256 W CA 1.963 58.791 57.345 -0.861 0.000 1.284 256 W CB -0.768 28.036 29.460 -1.093 0.000 1.145 256 W HN 0.196 nan 8.180 nan 0.000 0.502 257 Y N 1.342 121.244 120.300 -0.664 0.000 2.081 257 Y HA -0.362 4.187 4.550 -0.000 0.000 0.280 257 Y C 2.841 178.491 175.900 -0.417 0.000 1.163 257 Y CA 2.982 60.632 58.100 -0.749 0.000 1.135 257 Y CB -1.155 36.886 38.460 -0.697 0.000 0.970 257 Y HN 0.211 nan 8.280 nan 0.000 0.498 258 Q N -0.744 118.936 119.800 -0.200 0.000 2.172 258 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 258 Q C 2.359 178.211 176.000 -0.247 0.000 0.964 258 Q CA 1.172 56.875 55.803 -0.166 0.000 0.855 258 Q CB -0.523 28.168 28.738 -0.078 0.000 0.918 258 Q HN 0.595 nan 8.270 nan 0.000 0.444 259 G N 1.339 109.950 108.800 -0.314 0.000 2.450 259 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 259 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 259 G C 1.320 176.045 174.900 -0.291 0.000 1.130 259 G CA 0.723 45.653 45.100 -0.283 0.000 0.760 259 G HN 0.324 nan 8.290 nan 0.000 0.557 260 I N 0.870 121.172 120.570 -0.447 0.000 2.226 260 I HA -0.070 4.099 4.170 -0.000 0.000 0.245 260 I C 2.755 178.726 176.117 -0.244 0.000 1.100 260 I CA 0.751 61.819 61.300 -0.387 0.000 1.374 260 I CB -1.136 36.550 38.000 -0.524 0.000 1.057 260 I HN 0.182 nan 8.210 nan 0.000 0.413 261 L N 0.040 121.112 121.223 -0.251 0.000 2.217 261 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 261 L C 2.398 179.249 176.870 -0.031 0.000 1.107 261 L CA 0.926 55.678 54.840 -0.147 0.000 0.783 261 L CB -0.476 41.494 42.059 -0.148 0.000 0.919 261 L HN 0.270 nan 8.230 nan 0.000 0.442 262 E N 0.085 120.247 120.200 -0.063 0.000 2.072 262 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 262 E C 1.856 178.443 176.600 -0.022 0.000 0.982 262 E CA 0.841 57.224 56.400 -0.029 0.000 0.803 262 E CB 0.010 29.669 29.700 -0.068 0.000 0.755 262 E HN 0.431 nan 8.360 nan 0.000 0.453 263 N N 0.353 119.037 118.700 -0.027 0.000 2.166 263 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 263 N C 1.704 177.219 175.510 0.008 0.000 1.019 263 N CA 1.078 54.125 53.050 -0.005 0.000 0.856 263 N CB -0.440 38.044 38.487 -0.005 0.000 0.993 263 N HN 0.232 nan 8.380 nan 0.000 0.426 264 H N 0.524 119.534 119.070 -0.099 0.000 2.353 264 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 264 H C 1.611 176.887 175.328 -0.087 0.000 1.090 264 H CA 2.012 58.000 56.048 -0.099 0.000 1.327 264 H CB -0.339 29.353 29.762 -0.117 0.000 1.383 264 H HN 0.074 nan 8.280 nan 0.000 0.508 265 T N 0.448 114.931 114.554 -0.120 0.000 2.746 265 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 265 T C 1.862 176.438 174.700 -0.205 0.000 1.039 265 T CA 1.738 63.686 62.100 -0.253 0.000 1.142 265 T CB -0.071 68.595 68.868 -0.336 0.000 0.866 265 T HN 0.392 nan 8.240 nan 0.000 0.444 266 K N 0.329 120.660 120.400 -0.115 0.000 2.148 266 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 266 K C 2.122 178.692 176.600 -0.051 0.000 1.050 266 K CA 0.606 56.858 56.287 -0.058 0.000 0.942 266 K CB -0.237 32.253 32.500 -0.016 0.000 0.724 266 K HN 0.140 nan 8.250 nan 0.000 0.446 267 L N 1.906 123.077 121.223 -0.086 0.000 1.973 267 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 267 L C 2.038 178.857 176.870 -0.084 0.000 1.073 267 L CA 1.427 56.216 54.840 -0.085 0.000 0.746 267 L CB -0.488 41.505 42.059 -0.110 0.000 0.891 267 L HN 0.222 nan 8.230 nan 0.000 0.433 268 I N -2.625 117.847 120.570 -0.164 0.000 2.423 268 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 268 I C 2.180 178.337 176.117 0.066 0.000 1.151 268 I CA 1.416 62.704 61.300 -0.020 0.000 1.421 268 I CB -1.425 36.539 38.000 -0.060 0.000 1.079 268 I HN 0.264 nan 8.210 nan 0.000 0.431 269 G N 0.995 109.791 108.800 -0.007 0.000 2.402 269 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 269 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 269 G C 1.561 176.553 174.900 0.152 0.000 1.162 269 G CA 0.830 45.959 45.100 0.049 0.000 0.777 269 G HN 0.602 nan 8.290 nan 0.000 0.539 270 E N 0.252 120.517 120.200 0.108 0.000 2.031 270 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 270 E C 2.560 179.228 176.600 0.114 0.000 0.994 270 E CA 0.807 57.273 56.400 0.111 0.000 0.800 270 E CB -0.254 29.476 29.700 0.050 0.000 0.752 270 E HN 0.431 nan 8.360 nan 0.000 0.447 271 L N 0.540 121.822 121.223 0.099 0.000 2.012 271 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 271 L C 2.799 179.787 176.870 0.197 0.000 1.073 271 L CA 1.294 56.208 54.840 0.123 0.000 0.748 271 L CB -0.685 41.423 42.059 0.080 0.000 0.891 271 L HN 0.233 nan 8.230 nan 0.000 0.431 272 A N -0.895 122.063 122.820 0.230 0.000 1.877 272 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 272 A C 2.153 179.735 177.584 -0.003 0.000 1.186 272 A CA 1.436 53.505 52.037 0.054 0.000 0.620 272 A CB -0.793 18.181 19.000 -0.043 0.000 0.822 272 A HN 0.422 nan 8.150 nan 0.000 0.443 273 H N 0.019 119.146 119.070 0.094 0.000 2.423 273 H HA -0.051 4.505 4.556 -0.000 0.000 0.297 273 H C 1.707 177.055 175.328 0.034 0.000 1.075 273 H CA 1.509 57.603 56.048 0.078 0.000 1.342 273 H CB -0.100 29.695 29.762 0.056 0.000 1.395 273 H HN 0.445 nan 8.280 nan 0.000 0.530 274 N N 0.574 119.339 118.700 0.108 0.000 2.188 274 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 274 N C 1.966 177.452 175.510 -0.041 0.000 1.018 274 N CA 1.132 54.204 53.050 0.037 0.000 0.858 274 N CB -0.157 38.344 38.487 0.022 0.000 0.989 274 N HN 0.311 nan 8.380 nan 0.000 0.426 275 A N -0.660 122.053 122.820 -0.178 0.000 1.984 275 A HA 0.172 4.491 4.320 -0.000 0.000 0.214 275 A C 1.521 178.905 177.584 -0.333 0.000 1.173 275 A CA 0.508 52.318 52.037 -0.378 0.000 0.673 275 A CB -0.339 18.246 19.000 -0.692 0.000 0.830 275 A HN 0.241 nan 8.150 nan 0.000 0.453 276 F N -0.749 119.276 119.950 0.125 0.000 2.717 276 F HA 0.096 4.623 4.527 -0.001 0.000 0.297 276 F C 1.662 177.588 175.800 0.210 0.000 1.113 276 F CA -0.147 57.988 58.000 0.224 0.000 1.319 276 F CB 0.196 39.247 39.000 0.086 0.000 1.097 276 F HN 0.050 nan 8.300 nan 0.000 0.595 277 D N 0.700 121.274 120.400 0.290 0.000 2.087 277 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 277 D C 2.463 178.844 176.300 0.135 0.000 0.993 277 D CA 2.497 56.630 54.000 0.222 0.000 0.828 277 D CB -0.828 40.096 40.800 0.205 0.000 0.968 277 D HN 0.232 nan 8.370 nan 0.000 0.448 278 T N -1.971 112.630 114.554 0.079 0.000 2.833 278 T HA -0.100 4.249 4.350 -0.000 0.000 0.269 278 T C 1.949 176.626 174.700 -0.038 0.000 1.054 278 T CA 1.792 63.902 62.100 0.017 0.000 1.135 278 T CB -0.664 68.202 68.868 -0.003 0.000 0.869 278 T HN 0.028 nan 8.240 nan 0.000 0.466 279 T N 1.186 115.699 114.554 -0.068 0.000 2.706 279 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 279 T C 1.464 175.913 174.700 -0.419 0.000 1.048 279 T CA 1.011 62.923 62.100 -0.312 0.000 1.153 279 T CB -0.499 68.071 68.868 -0.498 0.000 0.865 279 T HN 0.432 nan 8.240 nan 0.000 0.414 280 F N 1.081 121.071 119.950 0.067 0.000 2.446 280 F HA 0.230 4.756 4.527 -0.000 0.000 0.292 280 F C 1.260 177.079 175.800 0.032 0.000 1.096 280 F CA -0.171 57.852 58.000 0.039 0.000 1.438 280 F CB -0.594 38.421 39.000 0.025 0.000 1.107 280 F HN 0.057 nan 8.300 nan 0.000 0.546 281 Q N 0.435 120.357 119.800 0.203 0.000 2.457 281 Q HA -0.162 4.177 4.340 -0.000 0.000 0.283 281 Q C -0.546 175.527 176.000 0.122 0.000 1.234 281 Q CA 0.404 56.288 55.803 0.134 0.000 0.877 281 Q CB -2.145 26.639 28.738 0.077 0.000 1.250 281 Q HN 0.380 nan 8.270 nan 0.000 0.481 282 V N -4.453 115.538 119.914 0.129 0.000 3.096 282 V HA 0.842 4.962 4.120 -0.000 0.000 0.319 282 V C -2.300 173.804 176.094 0.017 0.000 1.103 282 V CA -2.513 59.820 62.300 0.055 0.000 1.016 282 V CB 1.528 33.354 31.823 0.005 0.000 1.090 282 V HN -0.110 nan 8.190 nan 0.000 0.449 283 P HA 0.539 nan 4.420 nan 0.000 0.275 283 P C -0.933 176.285 177.300 -0.137 0.000 1.228 283 P CA 0.014 63.091 63.100 -0.038 0.000 0.786 283 P CB 0.466 32.137 31.700 -0.048 0.000 0.927 284 I N 1.503 122.000 120.570 -0.121 0.000 2.436 284 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 284 I C 0.611 176.643 176.117 -0.141 0.000 1.010 284 I CA -0.214 60.957 61.300 -0.215 0.000 1.098 284 I CB 2.166 39.987 38.000 -0.297 0.000 1.266 284 I HN 0.377 nan 8.210 nan 0.000 0.434 285 G N 3.701 112.391 108.800 -0.183 0.000 2.658 285 G HA2 0.900 4.859 3.960 -0.000 0.000 0.292 285 G HA3 0.900 4.859 3.960 -0.000 0.000 0.292 285 G C -1.737 173.310 174.900 0.245 0.000 1.320 285 G CA -0.672 44.437 45.100 0.015 0.000 0.933 285 G HN 0.776 nan 8.290 nan 0.000 0.476 286 A N -0.104 122.950 122.820 0.390 0.000 2.527 286 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 286 A C -0.735 177.115 177.584 0.442 0.000 1.117 286 A CA -0.784 51.486 52.037 0.389 0.000 0.723 286 A CB 1.709 20.864 19.000 0.258 0.000 1.313 286 A HN 0.563 nan 8.150 nan 0.000 0.411 287 K N 0.625 121.198 120.400 0.289 0.000 2.207 287 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 287 K C -1.252 175.498 176.600 0.251 0.000 0.941 287 K CA -0.249 56.160 56.287 0.204 0.000 0.825 287 K CB 2.042 34.560 32.500 0.031 0.000 1.119 287 K HN 0.564 nan 8.250 nan 0.000 0.430 288 I N 2.036 122.733 120.570 0.212 0.000 2.412 288 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 288 I C -0.002 176.227 176.117 0.187 0.000 0.987 288 I CA -0.864 60.581 61.300 0.242 0.000 1.180 288 I CB 1.866 39.960 38.000 0.157 0.000 1.340 288 I HN 0.664 nan 8.210 nan 0.000 0.455 289 A N 4.124 127.140 122.820 0.326 0.000 2.354 289 A HA 0.587 4.907 4.320 -0.000 0.000 0.269 289 A C 0.518 178.172 177.584 0.117 0.000 1.109 289 A CA -0.355 51.813 52.037 0.217 0.000 0.800 289 A CB 0.460 19.680 19.000 0.367 0.000 1.045 289 A HN 0.901 nan 8.150 nan 0.000 0.489 290 G N 1.088 109.777 108.800 -0.186 0.000 2.663 290 G HA2 0.456 4.416 3.960 -0.000 0.000 0.320 290 G HA3 0.456 4.416 3.960 -0.000 0.000 0.320 290 G C -0.317 174.620 174.900 0.062 0.000 0.937 290 G CA -0.194 44.796 45.100 -0.182 0.000 1.332 290 G HN 0.666 nan 8.290 nan 0.000 0.461 291 V N 4.019 123.942 119.914 0.015 0.000 2.162 291 V HA 0.073 4.193 4.120 -0.000 0.000 0.255 291 V C 1.262 177.130 176.094 -0.376 0.000 1.304 291 V CA -0.375 61.585 62.300 -0.566 0.000 1.198 291 V CB -1.028 30.477 31.823 -0.530 0.000 1.333 291 V HN 0.964 nan 8.190 nan 0.000 0.493 292 H N 0.792 119.814 119.070 -0.080 0.000 2.524 292 H HA 0.005 4.561 4.556 -0.001 0.000 0.282 292 H C 0.728 176.243 175.328 0.312 0.000 1.016 292 H CA -0.095 56.061 56.048 0.180 0.000 1.270 292 H CB -0.165 29.728 29.762 0.219 0.000 1.394 292 H HN 0.655 nan 8.280 nan 0.000 0.568 293 W N 0.425 121.645 121.300 -0.133 0.000 2.237 293 W HA 0.378 5.038 4.660 -0.000 0.000 0.335 293 W C 0.049 176.631 176.519 0.106 0.000 1.230 293 W CA -1.117 56.252 57.345 0.040 0.000 1.253 293 W CB 0.901 30.345 29.460 -0.027 0.000 1.129 293 W HN -0.014 nan 8.180 nan 0.000 0.590 294 Q N 0.279 120.277 119.800 0.329 0.000 2.468 294 Q HA -0.363 3.976 4.340 -0.000 0.000 0.256 294 Q C 0.649 176.688 176.000 0.065 0.000 0.984 294 Q CA 1.734 57.639 55.803 0.170 0.000 1.110 294 Q CB -2.808 25.979 28.738 0.083 0.000 1.527 294 Q HN 0.942 nan 8.270 nan 0.000 0.535 295 Y N 2.311 122.634 120.300 0.039 0.000 2.114 295 Y HA -0.188 4.362 4.550 -0.001 0.000 0.284 295 Y C 1.645 177.395 175.900 -0.249 0.000 1.143 295 Y CA 2.304 60.399 58.100 -0.008 0.000 1.135 295 Y CB 0.143 38.684 38.460 0.134 0.000 0.980 295 Y HN 0.443 nan 8.280 nan 0.000 0.499 296 N N 0.056 118.861 118.700 0.173 0.000 2.389 296 N HA -0.010 4.730 4.740 -0.000 0.000 0.260 296 N C -0.946 174.384 175.510 -0.300 0.000 1.191 296 N CA -0.130 52.918 53.050 -0.004 0.000 0.885 296 N CB -0.884 37.748 38.487 0.243 0.000 1.162 296 N HN 0.257 nan 8.380 nan 0.000 0.512 297 N N 2.633 120.994 118.700 -0.565 0.000 2.483 297 N HA 0.050 4.790 4.740 -0.000 0.000 0.264 297 N C -1.269 173.929 175.510 -0.521 0.000 1.197 297 N CA -0.995 51.430 53.050 -1.043 0.000 0.927 297 N CB 1.546 39.630 38.487 -0.672 0.000 1.065 297 N HN 0.076 nan 8.380 nan 0.000 0.461 298 P HA -0.130 nan 4.420 nan 0.000 0.216 298 P C 1.069 178.304 177.300 -0.108 0.000 1.153 298 P CA 1.782 64.781 63.100 -0.168 0.000 0.848 298 P CB 0.044 31.699 31.700 -0.075 0.000 0.787 299 T N -0.975 113.519 114.554 -0.100 0.000 2.852 299 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 299 T C 1.461 176.137 174.700 -0.039 0.000 1.038 299 T CA 0.458 62.534 62.100 -0.039 0.000 1.141 299 T CB -0.875 67.989 68.868 -0.007 0.000 0.869 299 T HN 0.196 nan 8.240 nan 0.000 0.439 300 I N 1.010 121.528 120.570 -0.086 0.000 2.557 300 I HA 0.462 4.632 4.170 -0.000 0.000 0.277 300 I C -2.980 173.028 176.117 -0.181 0.000 1.106 300 I CA -2.926 58.320 61.300 -0.090 0.000 1.180 300 I CB 1.017 38.994 38.000 -0.038 0.000 1.392 300 I HN -0.104 nan 8.210 nan 0.000 0.506 301 P HA -0.021 nan 4.420 nan 0.000 0.267 301 P C -0.124 176.982 177.300 -0.324 0.000 1.205 301 P CA 0.690 63.569 63.100 -0.368 0.000 0.765 301 P CB 0.185 31.697 31.700 -0.313 0.000 0.828 302 H N 1.384 120.315 119.070 -0.231 0.000 2.713 302 H HA -0.150 4.405 4.556 -0.000 0.000 0.311 302 H C 1.519 176.740 175.328 -0.177 0.000 1.175 302 H CA 0.964 56.884 56.048 -0.214 0.000 1.143 302 H CB -2.233 27.382 29.762 -0.245 0.000 1.434 302 H HN 0.741 nan 8.280 nan 0.000 0.418 303 G N -0.435 108.312 108.800 -0.089 0.000 2.559 303 G HA2 0.069 4.028 3.960 -0.000 0.000 0.216 303 G HA3 0.069 4.028 3.960 -0.000 0.000 0.216 303 G C 1.485 176.329 174.900 -0.093 0.000 1.126 303 G CA 0.833 45.889 45.100 -0.074 0.000 0.778 303 G HN 0.606 nan 8.290 nan 0.000 0.543 304 A N 0.133 122.862 122.820 -0.153 0.000 2.055 304 A HA 0.349 4.669 4.320 -0.000 0.000 0.205 304 A C 1.951 179.379 177.584 -0.260 0.000 1.235 304 A CA 0.892 52.766 52.037 -0.271 0.000 0.822 304 A CB 0.203 18.786 19.000 -0.695 0.000 0.903 304 A HN 0.318 nan 8.150 nan 0.000 0.473 305 E N 0.652 120.757 120.200 -0.158 0.000 2.046 305 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 305 E C 1.808 178.380 176.600 -0.045 0.000 0.982 305 E CA 1.237 57.620 56.400 -0.028 0.000 0.800 305 E CB -0.118 29.654 29.700 0.121 0.000 0.756 305 E HN 0.502 nan 8.360 nan 0.000 0.449 306 K N 0.253 120.623 120.400 -0.050 0.000 2.032 306 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 306 K C -0.740 175.814 176.600 -0.076 0.000 1.048 306 K CA 1.439 57.724 56.287 -0.002 0.000 0.927 306 K CB -0.890 31.651 32.500 0.068 0.000 0.712 306 K HN 0.066 nan 8.250 nan 0.000 0.441 307 P HA -0.118 nan 4.420 nan 0.000 0.220 307 P C 0.752 177.993 177.300 -0.098 0.000 1.148 307 P CA 1.286 64.005 63.100 -0.634 0.000 0.803 307 P CB 0.078 31.383 31.700 -0.659 0.000 0.782 308 A N -1.035 121.728 122.820 -0.095 0.000 2.119 308 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 308 A C 1.802 179.288 177.584 -0.163 0.000 1.153 308 A CA 1.423 53.381 52.037 -0.132 0.000 0.692 308 A CB -1.185 17.647 19.000 -0.280 0.000 0.799 308 A HN 0.274 nan 8.150 nan 0.000 0.458 309 G N -3.031 105.757 108.800 -0.021 0.000 2.192 309 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.193 309 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.193 309 G C -0.186 174.740 174.900 0.042 0.000 0.999 309 G CA 0.022 45.144 45.100 0.038 0.000 0.659 309 G HN 0.339 nan 8.290 nan 0.000 0.503 310 Y N 2.058 122.344 120.300 -0.024 0.000 2.714 310 Y HA 0.433 4.982 4.550 -0.000 0.000 0.333 310 Y C 1.191 176.882 175.900 -0.348 0.000 1.220 310 Y CA -1.302 56.635 58.100 -0.272 0.000 1.513 310 Y CB -0.052 38.215 38.460 -0.322 0.000 1.435 310 Y HN 0.327 nan 8.280 nan 0.000 0.489 311 N N 0.894 119.535 118.700 -0.098 0.000 2.414 311 N HA -0.079 4.660 4.740 -0.000 0.000 0.177 311 N C -0.743 174.671 175.510 -0.160 0.000 1.062 311 N CA 0.486 53.477 53.050 -0.099 0.000 0.890 311 N CB 0.640 39.147 38.487 0.033 0.000 1.070 311 N HN 0.417 nan 8.380 nan 0.000 0.454 312 D N -0.376 119.914 120.400 -0.182 0.000 2.323 312 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 312 D C -0.003 176.242 176.300 -0.091 0.000 1.347 312 D CA -0.532 53.417 54.000 -0.085 0.000 0.988 312 D CB 0.046 40.880 40.800 0.058 0.000 1.314 312 D HN 0.002 nan 8.370 nan 0.000 0.564 313 Y N 1.357 121.652 120.300 -0.009 0.000 2.256 313 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 313 Y C 2.572 178.459 175.900 -0.021 0.000 1.155 313 Y CA 1.448 59.512 58.100 -0.059 0.000 1.203 313 Y CB 0.049 38.429 38.460 -0.133 0.000 0.980 313 Y HN 0.354 nan 8.280 nan 0.000 0.530 314 S N -0.825 114.968 115.700 0.156 0.000 2.338 314 S HA -0.269 4.201 4.470 -0.000 0.000 0.218 314 S C 2.124 176.821 174.600 0.161 0.000 1.032 314 S CA 1.479 59.749 58.200 0.116 0.000 0.999 314 S CB -0.565 62.687 63.200 0.087 0.000 0.905 314 S HN 0.543 nan 8.310 nan 0.000 0.439 315 H N 0.913 120.018 119.070 0.058 0.000 2.390 315 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 315 H C 2.073 177.453 175.328 0.085 0.000 1.106 315 H CA 1.772 57.860 56.048 0.066 0.000 1.297 315 H CB -0.742 29.056 29.762 0.060 0.000 1.375 315 H HN 0.408 nan 8.280 nan 0.000 0.509 316 L N 0.204 121.551 121.223 0.207 0.000 2.027 316 L HA -0.089 4.250 4.340 -0.000 0.000 0.206 316 L C 2.389 179.415 176.870 0.260 0.000 1.074 316 L CA 1.316 56.261 54.840 0.174 0.000 0.745 316 L CB -0.660 41.458 42.059 0.099 0.000 0.898 316 L HN 0.248 nan 8.230 nan 0.000 0.433 317 L N -0.661 120.659 121.223 0.163 0.000 2.275 317 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 317 L C 2.009 179.007 176.870 0.214 0.000 1.119 317 L CA 0.749 55.657 54.840 0.113 0.000 0.790 317 L CB -0.764 41.287 42.059 -0.014 0.000 0.919 317 L HN 0.315 nan 8.230 nan 0.000 0.443 318 D N 0.413 120.939 120.400 0.210 0.000 2.144 318 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 318 D C 2.232 178.657 176.300 0.208 0.000 0.984 318 D CA 1.442 55.553 54.000 0.186 0.000 0.834 318 D CB 0.105 41.009 40.800 0.174 0.000 0.955 318 D HN 0.292 nan 8.370 nan 0.000 0.465 319 A N -0.075 122.895 122.820 0.250 0.000 1.933 319 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 319 A C 2.004 179.676 177.584 0.145 0.000 1.175 319 A CA 0.864 53.005 52.037 0.173 0.000 0.628 319 A CB -0.876 18.203 19.000 0.132 0.000 0.814 319 A HN 0.141 nan 8.150 nan 0.000 0.444 320 F N 0.039 120.035 119.950 0.076 0.000 2.186 320 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 320 F C 2.287 178.128 175.800 0.068 0.000 1.090 320 F CA 1.839 59.883 58.000 0.073 0.000 1.307 320 F CB -0.073 38.969 39.000 0.070 0.000 1.019 320 F HN 0.181 nan 8.300 nan 0.000 0.489 321 K N -0.289 120.259 120.400 0.247 0.000 2.062 321 K HA -0.108 4.211 4.320 -0.000 0.000 0.205 321 K C 2.233 178.894 176.600 0.101 0.000 1.051 321 K CA 1.410 57.786 56.287 0.148 0.000 0.941 321 K CB -0.152 32.416 32.500 0.114 0.000 0.719 321 K HN 0.086 nan 8.250 nan 0.000 0.440 322 S N 0.322 116.079 115.700 0.095 0.000 2.402 322 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 322 S C 1.711 176.337 174.600 0.043 0.000 1.021 322 S CA 1.103 59.340 58.200 0.061 0.000 0.974 322 S CB 0.014 63.252 63.200 0.064 0.000 0.800 322 S HN 0.480 nan 8.310 nan 0.000 0.484 323 A N 0.423 123.272 122.820 0.048 0.000 2.251 323 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 323 A C 0.620 178.277 177.584 0.122 0.000 1.187 323 A CA 0.074 52.143 52.037 0.053 0.000 0.823 323 A CB -0.259 18.733 19.000 -0.015 0.000 0.846 323 A HN 0.366 nan 8.150 nan 0.000 0.486 324 K N -1.262 119.199 120.400 0.102 0.000 3.244 324 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 324 K C -0.972 175.792 176.600 0.275 0.000 1.016 324 K CA 0.680 57.047 56.287 0.132 0.000 0.754 324 K CB -1.891 30.581 32.500 -0.047 0.000 1.326 324 K HN 0.534 nan 8.250 nan 0.000 0.465 325 L N 0.567 121.909 121.223 0.198 0.000 2.365 325 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 325 L C 0.169 177.198 176.870 0.265 0.000 1.000 325 L CA -1.223 53.726 54.840 0.182 0.000 0.819 325 L CB 1.615 43.707 42.059 0.055 0.000 1.284 325 L HN 0.045 nan 8.230 nan 0.000 0.418 326 D N 1.423 121.940 120.400 0.196 0.000 2.313 326 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 326 D C -0.507 175.954 176.300 0.268 0.000 1.094 326 D CA -0.045 54.060 54.000 0.174 0.000 0.925 326 D CB 2.479 43.325 40.800 0.076 0.000 1.188 326 D HN 0.047 nan 8.370 nan 0.000 0.430 327 V N 1.245 121.257 119.914 0.164 0.000 2.513 327 V HA 0.445 4.564 4.120 -0.000 0.000 0.299 327 V C -0.530 175.648 176.094 0.139 0.000 1.035 327 V CA -0.157 62.198 62.300 0.091 0.000 0.889 327 V CB 1.926 33.587 31.823 -0.269 0.000 0.988 327 V HN 0.542 nan 8.190 nan 0.000 0.440 328 T N 7.207 121.892 114.554 0.219 0.000 2.807 328 T HA 0.576 4.926 4.350 -0.000 0.000 0.279 328 T C -1.179 173.679 174.700 0.265 0.000 0.993 328 T CA -0.049 62.209 62.100 0.264 0.000 0.970 328 T CB 1.080 70.118 68.868 0.283 0.000 0.950 328 T HN 0.504 nan 8.240 nan 0.000 0.441 329 F N 2.377 122.405 119.950 0.131 0.000 2.577 329 F HA 0.650 5.177 4.527 -0.000 0.000 0.318 329 F C 0.669 176.560 175.800 0.152 0.000 1.065 329 F CA -0.549 57.515 58.000 0.105 0.000 0.929 329 F CB 1.778 40.821 39.000 0.071 0.000 1.237 329 F HN 0.658 nan 8.300 nan 0.000 0.468 330 T N -1.308 112.903 114.554 -0.570 0.000 2.893 330 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 330 T C 0.290 174.863 174.700 -0.213 0.000 1.027 330 T CA -0.013 61.920 62.100 -0.278 0.000 0.953 330 T CB 0.775 69.499 68.868 -0.239 0.000 1.434 330 T HN 0.994 nan 8.240 nan 0.000 0.597 331 C N 0.335 119.584 119.300 -0.085 0.000 4.432 331 C HA -0.088 4.371 4.460 -0.000 0.000 0.294 331 C C 1.908 176.895 174.990 -0.004 0.000 1.398 331 C CA 0.174 59.163 59.018 -0.048 0.000 1.988 331 C CB -3.102 24.596 27.740 -0.071 0.000 1.251 331 C HN 0.783 nan 8.230 nan 0.000 0.791 332 L N 1.047 122.289 121.223 0.032 0.000 2.201 332 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 332 L C 2.601 179.426 176.870 -0.075 0.000 1.105 332 L CA 2.245 57.060 54.840 -0.042 0.000 0.775 332 L CB -0.483 41.520 42.059 -0.093 0.000 0.913 332 L HN 0.709 nan 8.230 nan 0.000 0.440 333 E N -0.106 120.079 120.200 -0.025 0.000 2.489 333 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 333 E C 0.731 177.298 176.600 -0.054 0.000 1.057 333 E CA 0.100 56.477 56.400 -0.038 0.000 0.866 333 E CB 0.188 29.894 29.700 0.010 0.000 0.916 333 E HN 0.274 nan 8.360 nan 0.000 0.500 334 M N 1.832 121.388 119.600 -0.072 0.000 2.288 334 M HA 0.239 4.719 4.480 -0.000 0.000 0.334 334 M C 0.481 176.736 176.300 -0.076 0.000 1.150 334 M CA -0.164 55.077 55.300 -0.098 0.000 1.118 334 M CB 1.135 33.628 32.600 -0.179 0.000 1.501 334 M HN -0.074 nan 8.290 nan 0.000 0.462 335 T N -2.074 112.442 114.554 -0.064 0.000 2.949 335 T HA 0.518 4.867 4.350 -0.000 0.000 0.287 335 T C -0.376 174.302 174.700 -0.037 0.000 1.034 335 T CA -1.030 61.047 62.100 -0.039 0.000 1.018 335 T CB 1.444 70.300 68.868 -0.021 0.000 1.135 335 T HN 0.412 nan 8.240 nan 0.000 0.532 336 D N 0.411 120.798 120.400 -0.022 0.000 2.341 336 D HA 0.447 5.087 4.640 -0.000 0.000 0.245 336 D C 0.368 176.675 176.300 0.011 0.000 1.106 336 D CA -0.363 53.629 54.000 -0.014 0.000 0.905 336 D CB 1.845 42.635 40.800 -0.016 0.000 1.202 336 D HN 0.552 nan 8.370 nan 0.000 0.426 337 K N -0.404 120.017 120.400 0.035 0.000 2.524 337 K HA 0.277 4.597 4.320 -0.000 0.000 0.210 337 K C 1.128 177.763 176.600 0.058 0.000 1.340 337 K CA 0.236 56.549 56.287 0.043 0.000 0.880 337 K CB -0.263 32.271 32.500 0.056 0.000 1.616 337 K HN 0.470 nan 8.250 nan 0.000 0.457 338 G N 1.816 110.674 108.800 0.097 0.000 2.233 338 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.270 338 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.270 338 G C -0.033 174.941 174.900 0.124 0.000 1.011 338 G CA 0.817 46.011 45.100 0.157 0.000 0.762 338 G HN 0.465 nan 8.290 nan 0.000 0.511 339 S N -1.182 114.499 115.700 -0.032 0.000 2.578 339 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 339 S C -0.109 174.164 174.600 -0.546 0.000 1.091 339 S CA -0.891 57.210 58.200 -0.165 0.000 1.032 339 S CB 2.122 65.285 63.200 -0.062 0.000 1.064 339 S HN 1.175 nan 8.310 nan 0.000 0.508 340 Y N 3.456 123.291 120.300 -0.775 0.000 2.597 340 Y HA 0.303 4.853 4.550 -0.001 0.000 0.336 340 Y C -1.396 174.269 175.900 -0.391 0.000 1.216 340 Y CA -0.931 56.662 58.100 -0.845 0.000 1.463 340 Y CB 0.682 38.932 38.460 -0.350 0.000 1.303 340 Y HN 0.593 nan 8.280 nan 0.000 0.576 341 P HA 0.064 nan 4.420 nan 0.000 0.252 341 P C 0.227 177.228 177.300 -0.498 0.000 1.218 341 P CA 0.715 63.084 63.100 -1.218 0.000 0.807 341 P CB 0.567 31.482 31.700 -1.309 0.000 1.072 342 E N -0.143 119.817 120.200 -0.399 0.000 2.047 342 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 342 E C -0.072 176.611 176.600 0.139 0.000 0.987 342 E CA 0.627 56.933 56.400 -0.157 0.000 0.799 342 E CB -1.034 28.597 29.700 -0.114 0.000 0.752 342 E HN 0.192 nan 8.360 nan 0.000 0.449 343 Y N 0.174 120.517 120.300 0.072 0.000 3.305 343 Y HA -0.233 4.317 4.550 -0.000 0.000 0.209 343 Y C -0.575 175.447 175.900 0.204 0.000 1.354 343 Y CA 0.118 58.296 58.100 0.130 0.000 1.392 343 Y CB -2.216 36.313 38.460 0.115 0.000 1.446 343 Y HN -0.150 nan 8.280 nan 0.000 0.553 344 S N 2.222 118.111 115.700 0.316 0.000 2.439 344 S HA 0.448 4.918 4.470 -0.000 0.000 0.282 344 S C 0.572 175.295 174.600 0.205 0.000 1.170 344 S CA -0.572 57.858 58.200 0.383 0.000 1.054 344 S CB 0.517 64.004 63.200 0.478 0.000 0.956 344 S HN 0.266 nan 8.310 nan 0.000 0.490 345 M N 4.664 124.322 119.600 0.098 0.000 3.003 345 M HA 0.270 4.750 4.480 -0.000 0.000 0.221 345 M C -2.366 173.805 176.300 -0.216 0.000 1.126 345 M CA -2.365 52.820 55.300 -0.191 0.000 0.778 345 M CB 0.076 32.301 32.600 -0.625 0.000 1.380 345 M HN 0.219 nan 8.290 nan 0.000 0.508 346 P HA -0.129 nan 4.420 nan 0.000 0.213 346 P C 1.565 178.834 177.300 -0.052 0.000 1.170 346 P CA 1.393 64.471 63.100 -0.037 0.000 0.893 346 P CB 0.299 31.892 31.700 -0.178 0.000 0.784 347 K N -0.805 119.548 120.400 -0.077 0.000 2.063 347 K HA -0.130 4.189 4.320 -0.000 0.000 0.208 347 K C 1.852 178.388 176.600 -0.107 0.000 1.048 347 K CA 1.965 58.208 56.287 -0.074 0.000 0.928 347 K CB -0.655 31.814 32.500 -0.050 0.000 0.713 347 K HN 0.035 nan 8.250 nan 0.000 0.442 348 T N 1.848 116.316 114.554 -0.144 0.000 2.746 348 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 348 T C 1.698 176.302 174.700 -0.161 0.000 1.039 348 T CA 1.067 63.074 62.100 -0.155 0.000 1.142 348 T CB -0.133 68.602 68.868 -0.222 0.000 0.866 348 T HN 0.181 nan 8.240 nan 0.000 0.444 349 L N 1.007 122.117 121.223 -0.190 0.000 1.970 349 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 349 L C 2.597 179.343 176.870 -0.207 0.000 1.071 349 L CA 1.535 56.315 54.840 -0.100 0.000 0.751 349 L CB -0.531 41.574 42.059 0.078 0.000 0.889 349 L HN 0.154 nan 8.230 nan 0.000 0.432 350 V N -0.209 119.662 119.914 -0.073 0.000 2.324 350 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 350 V C 2.455 178.382 176.094 -0.279 0.000 1.060 350 V CA 2.047 64.290 62.300 -0.096 0.000 1.042 350 V CB -0.724 31.146 31.823 0.079 0.000 0.650 350 V HN 0.562 nan 8.190 nan 0.000 0.450 351 Q N -0.060 119.541 119.800 -0.330 0.000 2.084 351 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 351 Q C 2.119 177.964 176.000 -0.258 0.000 0.978 351 Q CA 1.971 57.498 55.803 -0.461 0.000 0.844 351 Q CB -0.338 28.193 28.738 -0.345 0.000 0.898 351 Q HN 0.772 nan 8.270 nan 0.000 0.426 352 N N 0.311 118.881 118.700 -0.217 0.000 2.084 352 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 352 N C 1.731 177.076 175.510 -0.276 0.000 1.030 352 N CA 0.939 53.882 53.050 -0.179 0.000 0.849 352 N CB 0.024 38.426 38.487 -0.142 0.000 1.012 352 N HN 0.110 nan 8.380 nan 0.000 0.423 353 I N 1.489 121.773 120.570 -0.478 0.000 2.179 353 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 353 I C 2.497 178.380 176.117 -0.391 0.000 1.088 353 I CA 0.945 61.894 61.300 -0.585 0.000 1.357 353 I CB -1.650 35.697 38.000 -1.088 0.000 1.051 353 I HN 0.118 nan 8.210 nan 0.000 0.409 354 A N 0.578 123.194 122.820 -0.340 0.000 1.908 354 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 354 A C 2.451 179.969 177.584 -0.110 0.000 1.181 354 A CA 2.630 54.522 52.037 -0.243 0.000 0.627 354 A CB -1.168 17.747 19.000 -0.140 0.000 0.818 354 A HN 0.440 nan 8.150 nan 0.000 0.445 355 T N 0.415 114.937 114.554 -0.054 0.000 2.708 355 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 355 T C 1.824 176.507 174.700 -0.029 0.000 1.037 355 T CA 1.531 63.637 62.100 0.011 0.000 1.146 355 T CB -0.400 68.489 68.868 0.036 0.000 0.865 355 T HN 0.375 nan 8.240 nan 0.000 0.435 356 L N 0.736 121.915 121.223 -0.072 0.000 2.017 356 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 356 L C 3.072 179.902 176.870 -0.066 0.000 1.073 356 L CA 1.266 56.070 54.840 -0.060 0.000 0.745 356 L CB -0.716 41.299 42.059 -0.074 0.000 0.894 356 L HN 0.238 nan 8.230 nan 0.000 0.432 357 A N 0.312 123.063 122.820 -0.115 0.000 1.883 357 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 357 A C 2.072 179.615 177.584 -0.068 0.000 1.186 357 A CA 2.099 54.069 52.037 -0.111 0.000 0.624 357 A CB -0.627 18.264 19.000 -0.182 0.000 0.822 357 A HN 0.451 nan 8.150 nan 0.000 0.444 358 N N 0.032 118.695 118.700 -0.062 0.000 2.120 358 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 358 N C 1.604 177.110 175.510 -0.006 0.000 1.024 358 N CA 1.567 54.600 53.050 -0.027 0.000 0.852 358 N CB -0.462 38.020 38.487 -0.007 0.000 1.003 358 N HN 0.678 nan 8.380 nan 0.000 0.424 359 E N 0.581 120.780 120.200 -0.002 0.000 2.204 359 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 359 E C 1.295 177.900 176.600 0.009 0.000 0.989 359 E CA 0.820 57.225 56.400 0.009 0.000 0.824 359 E CB 0.047 29.754 29.700 0.012 0.000 0.756 359 E HN 0.391 nan 8.360 nan 0.000 0.477 360 K N -0.610 119.792 120.400 0.004 0.000 2.379 360 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 360 K C 0.874 177.483 176.600 0.015 0.000 1.031 360 K CA 0.468 56.763 56.287 0.013 0.000 1.037 360 K CB 0.778 33.288 32.500 0.017 0.000 0.824 360 K HN 0.173 nan 8.250 nan 0.000 0.516 361 G N 2.277 111.081 108.800 0.007 0.000 2.182 361 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 361 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 361 G C -0.094 174.814 174.900 0.014 0.000 1.042 361 G CA -0.218 44.888 45.100 0.010 0.000 0.775 361 G HN 0.217 nan 8.290 nan 0.000 0.501 362 I N 0.535 121.106 120.570 0.003 0.000 2.353 362 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 362 I C 1.053 177.165 176.117 -0.009 0.000 0.992 362 I CA -1.108 60.200 61.300 0.012 0.000 1.268 362 I CB 1.665 39.668 38.000 0.004 0.000 1.387 362 I HN -0.104 nan 8.210 nan 0.000 0.478 363 V N 7.141 127.065 119.914 0.017 0.000 2.540 363 V HA -0.023 4.097 4.120 -0.000 0.000 0.297 363 V C 0.051 176.142 176.094 -0.006 0.000 1.024 363 V CA 0.044 62.352 62.300 0.013 0.000 1.105 363 V CB 0.854 32.701 31.823 0.040 0.000 0.938 363 V HN 0.363 nan 8.190 nan 0.000 0.482 364 L N 6.487 127.675 121.223 -0.058 0.000 2.322 364 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 364 L C -0.303 176.562 176.870 -0.008 0.000 1.014 364 L CA 0.230 54.986 54.840 -0.141 0.000 0.815 364 L CB 1.520 43.324 42.059 -0.425 0.000 1.247 364 L HN 0.728 nan 8.230 nan 0.000 0.421 365 N N 2.297 121.088 118.700 0.152 0.000 2.380 365 N HA 0.905 5.644 4.740 -0.000 0.000 0.290 365 N C -0.846 174.998 175.510 0.555 0.000 1.236 365 N CA -0.574 52.710 53.050 0.391 0.000 0.780 365 N CB 2.102 40.803 38.487 0.357 0.000 1.438 365 N HN 0.754 nan 8.380 nan 0.000 0.491 366 G N -0.811 108.361 108.800 0.620 0.000 2.694 366 G HA2 0.691 4.651 3.960 -0.000 0.000 0.290 366 G HA3 0.691 4.651 3.960 -0.000 0.000 0.290 366 G C -1.789 173.274 174.900 0.272 0.000 1.386 366 G CA -0.648 44.759 45.100 0.512 0.000 0.872 366 G HN 0.667 nan 8.290 nan 0.000 0.475 367 E N -0.492 119.808 120.200 0.167 0.000 2.407 367 E HA 0.326 4.676 4.350 -0.000 0.000 0.279 367 E C -1.030 175.642 176.600 0.120 0.000 1.012 367 E CA -1.144 55.216 56.400 -0.066 0.000 0.800 367 E CB 1.516 31.138 29.700 -0.131 0.000 1.276 367 E HN 0.541 nan 8.360 nan 0.000 0.452 368 N N 0.720 119.517 118.700 0.160 0.000 2.503 368 N HA 0.142 4.882 4.740 -0.000 0.000 0.267 368 N C 0.406 175.960 175.510 0.073 0.000 1.214 368 N CA 0.276 53.450 53.050 0.207 0.000 0.959 368 N CB 1.550 40.221 38.487 0.307 0.000 1.142 368 N HN 0.615 nan 8.380 nan 0.000 0.455 369 A N 1.224 124.070 122.820 0.044 0.000 1.854 369 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 369 A C 0.955 178.552 177.584 0.022 0.000 1.192 369 A CA 1.221 53.269 52.037 0.018 0.000 0.611 369 A CB -0.560 18.439 19.000 -0.002 0.000 0.832 369 A HN 0.738 nan 8.150 nan 0.000 0.442 370 L N -4.255 116.979 121.223 0.018 0.000 2.283 370 L HA 0.700 5.040 4.340 -0.000 0.000 0.259 370 L C -0.058 176.833 176.870 0.035 0.000 1.027 370 L CA -0.890 53.959 54.840 0.015 0.000 0.828 370 L CB 0.982 43.031 42.059 -0.015 0.000 1.380 370 L HN -0.099 nan 8.230 nan 0.000 0.425 371 S N 0.740 116.460 115.700 0.034 0.000 2.558 371 S HA 0.335 4.805 4.470 -0.000 0.000 0.293 371 S C 0.053 174.671 174.600 0.029 0.000 1.292 371 S CA 0.083 58.311 58.200 0.046 0.000 1.063 371 S CB -0.400 62.824 63.200 0.041 0.000 0.831 371 S HN 0.429 nan 8.310 nan 0.000 0.499 372 I N 2.404 122.997 120.570 0.040 0.000 2.321 372 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 372 I C 1.217 177.283 176.117 -0.084 0.000 0.998 372 I CA -0.219 61.054 61.300 -0.044 0.000 1.227 372 I CB 1.383 39.343 38.000 -0.067 0.000 1.368 372 I HN 0.848 nan 8.210 nan 0.000 0.466 373 G N 5.112 113.850 108.800 -0.102 0.000 3.192 373 G HA2 0.043 4.003 3.960 -0.000 0.000 0.239 373 G HA3 0.043 4.003 3.960 -0.000 0.000 0.239 373 G C 0.247 175.081 174.900 -0.110 0.000 1.084 373 G CA -0.005 45.051 45.100 -0.074 0.000 0.784 373 G HN 0.526 nan 8.290 nan 0.000 0.540 374 N N 0.554 119.138 118.700 -0.192 0.000 2.260 374 N HA 0.087 4.827 4.740 -0.000 0.000 0.293 374 N C 1.165 176.501 175.510 -0.289 0.000 1.058 374 N CA -0.260 52.688 53.050 -0.170 0.000 0.824 374 N CB 2.122 40.550 38.487 -0.098 0.000 1.551 374 N HN 0.271 nan 8.380 nan 0.000 0.475 375 E N 1.497 121.601 120.200 -0.161 0.000 2.267 375 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 375 E C 0.231 176.819 176.600 -0.020 0.000 0.998 375 E CA 1.087 57.458 56.400 -0.048 0.000 0.830 375 E CB 0.130 29.888 29.700 0.097 0.000 0.751 375 E HN 0.489 nan 8.360 nan 0.000 0.491 376 E N 1.446 121.616 120.200 -0.050 0.000 2.110 376 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 376 E C 1.857 178.433 176.600 -0.039 0.000 0.988 376 E CA 1.149 57.534 56.400 -0.025 0.000 0.804 376 E CB -0.102 29.582 29.700 -0.027 0.000 0.745 376 E HN 0.569 nan 8.360 nan 0.000 0.458 377 E N -0.256 119.884 120.200 -0.099 0.000 2.150 377 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 377 E C 1.880 178.471 176.600 -0.015 0.000 0.985 377 E CA 0.587 56.935 56.400 -0.087 0.000 0.814 377 E CB -0.161 29.458 29.700 -0.134 0.000 0.752 377 E HN 0.258 nan 8.360 nan 0.000 0.466 378 Y N 1.518 121.797 120.300 -0.036 0.000 2.181 378 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 378 Y C 2.029 177.841 175.900 -0.148 0.000 1.146 378 Y CA 0.763 58.809 58.100 -0.090 0.000 1.164 378 Y CB -0.324 38.109 38.460 -0.046 0.000 0.982 378 Y HN -0.063 nan 8.280 nan 0.000 0.515 379 K N -0.190 120.255 120.400 0.074 0.000 2.097 379 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 379 K C 2.180 178.756 176.600 -0.040 0.000 1.049 379 K CA 1.321 57.613 56.287 0.007 0.000 0.933 379 K CB -0.171 32.342 32.500 0.022 0.000 0.717 379 K HN 0.302 nan 8.250 nan 0.000 0.442 380 R N 0.473 120.947 120.500 -0.045 0.000 2.073 380 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 380 R C 2.368 178.575 176.300 -0.155 0.000 1.120 380 R CA 0.868 56.926 56.100 -0.069 0.000 0.967 380 R CB -0.425 29.845 30.300 -0.051 0.000 0.862 380 R HN -0.034 nan 8.270 nan 0.000 0.436 381 V N 1.352 121.144 119.914 -0.202 0.000 2.287 381 V HA -0.291 3.828 4.120 -0.000 0.000 0.248 381 V C 2.462 178.209 176.094 -0.578 0.000 1.053 381 V CA 2.129 64.187 62.300 -0.405 0.000 1.027 381 V CB -0.712 30.799 31.823 -0.520 0.000 0.646 381 V HN 0.428 nan 8.190 nan 0.000 0.447 382 A N -0.582 121.951 122.820 -0.479 0.000 1.902 382 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 382 A C 2.291 179.621 177.584 -0.423 0.000 1.181 382 A CA 1.915 53.620 52.037 -0.554 0.000 0.623 382 A CB -0.520 18.393 19.000 -0.146 0.000 0.818 382 A HN 0.658 nan 8.150 nan 0.000 0.443 383 E N -0.798 119.266 120.200 -0.227 0.000 2.038 383 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 383 E C 1.961 178.439 176.600 -0.203 0.000 1.000 383 E CA 1.715 58.024 56.400 -0.153 0.000 0.803 383 E CB -0.198 29.477 29.700 -0.041 0.000 0.750 383 E HN 0.451 nan 8.360 nan 0.000 0.448 384 M N 0.413 119.886 119.600 -0.213 0.000 2.132 384 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 384 M C 2.429 178.551 176.300 -0.298 0.000 1.065 384 M CA 1.474 56.687 55.300 -0.146 0.000 1.122 384 M CB -1.221 31.213 32.600 -0.276 0.000 1.365 384 M HN 0.260 nan 8.290 nan 0.000 0.411 385 A N -0.287 122.131 122.820 -0.670 0.000 1.873 385 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 385 A C 1.845 179.135 177.584 -0.489 0.000 1.186 385 A CA 1.282 52.848 52.037 -0.784 0.000 0.616 385 A CB -1.048 17.253 19.000 -1.165 0.000 0.823 385 A HN 0.470 nan 8.150 nan 0.000 0.442 386 F N -0.446 119.343 119.950 -0.269 0.000 2.773 386 F HA 0.129 4.656 4.527 -0.000 0.000 0.304 386 F C 1.672 177.320 175.800 -0.253 0.000 1.129 386 F CA -0.037 57.798 58.000 -0.275 0.000 1.378 386 F CB 0.167 38.957 39.000 -0.350 0.000 1.095 386 F HN 0.216 nan 8.300 nan 0.000 0.565 387 N N -1.652 116.951 118.700 -0.163 0.000 2.239 387 N HA 0.044 4.784 4.740 -0.000 0.000 0.208 387 N C 0.109 175.364 175.510 -0.425 0.000 1.200 387 N CA 0.338 53.136 53.050 -0.421 0.000 0.895 387 N CB 0.399 38.273 38.487 -1.021 0.000 1.085 387 N HN 0.276 nan 8.380 nan 0.000 0.500 388 Y N 0.831 121.164 120.300 0.054 0.000 2.696 388 Y HA 0.245 4.795 4.550 -0.000 0.000 0.260 388 Y C 0.244 176.218 175.900 0.124 0.000 1.165 388 Y CA -0.495 57.697 58.100 0.153 0.000 1.189 388 Y CB 0.081 38.720 38.460 0.299 0.000 1.180 388 Y HN -0.107 nan 8.280 nan 0.000 0.538 389 N N 0.382 119.199 118.700 0.195 0.000 2.740 389 N HA -0.242 4.497 4.740 -0.000 0.000 0.248 389 N C -1.189 174.399 175.510 0.129 0.000 1.062 389 N CA 0.272 53.398 53.050 0.126 0.000 0.704 389 N CB -1.574 36.938 38.487 0.042 0.000 0.968 389 N HN 0.187 nan 8.380 nan 0.000 0.547 390 F N -0.076 119.925 119.950 0.086 0.000 2.467 390 F HA 0.401 4.927 4.527 -0.000 0.000 0.362 390 F C 1.701 177.625 175.800 0.206 0.000 1.090 390 F CA 0.206 58.284 58.000 0.131 0.000 1.202 390 F CB 0.807 39.877 39.000 0.115 0.000 1.113 390 F HN 0.224 nan 8.300 nan 0.000 0.541 391 A N 2.887 125.891 122.820 0.306 0.000 2.169 391 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 391 A C 1.012 178.739 177.584 0.238 0.000 1.153 391 A CA 0.927 53.114 52.037 0.250 0.000 0.756 391 A CB -0.603 18.482 19.000 0.142 0.000 0.813 391 A HN 0.863 nan 8.150 nan 0.000 0.471 392 G N -2.092 106.910 108.800 0.337 0.000 2.601 392 G HA2 0.463 4.422 3.960 -0.000 0.000 0.291 392 G HA3 0.463 4.422 3.960 -0.000 0.000 0.291 392 G C -1.689 173.438 174.900 0.378 0.000 1.456 392 G CA -0.488 44.709 45.100 0.162 0.000 0.804 392 G HN 0.502 nan 8.290 nan 0.000 0.499 393 F N 1.243 121.240 119.950 0.077 0.000 2.585 393 F HA 0.670 5.197 4.527 -0.001 0.000 0.319 393 F C -0.417 175.530 175.800 0.244 0.000 1.165 393 F CA -0.547 57.566 58.000 0.189 0.000 0.949 393 F CB 2.222 41.322 39.000 0.167 0.000 1.218 393 F HN 0.446 nan 8.300 nan 0.000 0.453 394 T N 7.321 121.571 114.554 -0.507 0.000 2.767 394 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 394 T C -0.844 173.432 174.700 -0.707 0.000 0.973 394 T CA -0.366 61.551 62.100 -0.306 0.000 0.996 394 T CB 1.089 69.944 68.868 -0.021 0.000 0.927 394 T HN 0.564 nan 8.240 nan 0.000 0.456 395 L N 4.951 125.998 121.223 -0.292 0.000 2.278 395 L HA 0.497 4.836 4.340 -0.000 0.000 0.287 395 L C -0.512 176.328 176.870 -0.050 0.000 1.072 395 L CA -0.459 54.321 54.840 -0.101 0.000 0.819 395 L CB 0.394 42.540 42.059 0.145 0.000 1.176 395 L HN 0.637 nan 8.230 nan 0.000 0.435 396 L N 7.569 128.785 121.223 -0.012 0.000 2.259 396 L HA 0.602 4.941 4.340 -0.000 0.000 0.288 396 L C -0.340 176.566 176.870 0.060 0.000 1.051 396 L CA -0.188 54.660 54.840 0.013 0.000 0.824 396 L CB -0.243 41.822 42.059 0.008 0.000 1.206 396 L HN 0.928 nan 8.230 nan 0.000 0.429 397 R N 2.539 123.071 120.500 0.052 0.000 2.728 397 R HA 0.137 4.477 4.340 -0.000 0.000 0.274 397 R C 0.118 176.447 176.300 0.048 0.000 1.030 397 R CA -0.661 55.461 56.100 0.037 0.000 0.876 397 R CB 0.316 30.649 30.300 0.055 0.000 1.259 397 R HN 0.415 nan 8.270 nan 0.000 0.468 398 Y N 1.623 121.856 120.300 -0.113 0.000 1.924 398 Y HA -0.506 4.043 4.550 -0.001 0.000 0.194 398 Y C 2.526 178.318 175.900 -0.181 0.000 1.165 398 Y CA 3.547 61.556 58.100 -0.151 0.000 0.921 398 Y CB -0.233 38.187 38.460 -0.065 0.000 0.739 398 Y HN 0.769 nan 8.280 nan 0.000 0.568 399 Q N -0.460 119.463 119.800 0.206 0.000 2.248 399 Q HA -0.231 4.108 4.340 -0.000 0.000 0.208 399 Q C 1.584 177.595 176.000 0.017 0.000 0.984 399 Q CA 1.921 57.770 55.803 0.077 0.000 0.875 399 Q CB -0.783 28.198 28.738 0.404 0.000 0.910 399 Q HN 0.626 nan 8.270 nan 0.000 0.433 400 D N 1.146 121.569 120.400 0.038 0.000 2.144 400 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 400 D C 2.170 178.488 176.300 0.030 0.000 0.984 400 D CA 2.007 56.042 54.000 0.059 0.000 0.834 400 D CB 0.086 40.929 40.800 0.073 0.000 0.955 400 D HN 0.413 nan 8.370 nan 0.000 0.465 401 V N -2.277 117.598 119.914 -0.064 0.000 2.922 401 V HA 0.078 4.198 4.120 -0.000 0.000 0.242 401 V C 2.212 178.235 176.094 -0.118 0.000 1.094 401 V CA 0.242 62.514 62.300 -0.048 0.000 1.106 401 V CB -0.397 31.382 31.823 -0.075 0.000 0.799 401 V HN -0.097 nan 8.190 nan 0.000 0.474 402 M N 0.929 120.298 119.600 -0.386 0.000 2.149 402 M HA -0.043 4.436 4.480 -0.000 0.000 0.261 402 M C 1.492 177.580 176.300 -0.354 0.000 1.064 402 M CA 1.849 56.836 55.300 -0.522 0.000 1.102 402 M CB -0.800 31.095 32.600 -1.176 0.000 1.369 402 M HN 0.559 nan 8.290 nan 0.000 0.408 403 Y N -1.468 118.857 120.300 0.042 0.000 2.746 403 Y HA 0.349 4.899 4.550 -0.000 0.000 0.312 403 Y C 0.225 176.171 175.900 0.076 0.000 1.117 403 Y CA -0.857 57.280 58.100 0.061 0.000 1.324 403 Y CB 0.004 38.499 38.460 0.057 0.000 1.173 403 Y HN 0.095 nan 8.280 nan 0.000 0.529 404 N N 0.697 119.501 118.700 0.174 0.000 2.793 404 N HA 0.053 4.793 4.740 -0.000 0.000 0.251 404 N C -0.438 175.184 175.510 0.187 0.000 1.308 404 N CA -0.060 53.087 53.050 0.163 0.000 0.781 404 N CB 0.227 38.798 38.487 0.140 0.000 1.439 404 N HN 0.075 nan 8.380 nan 0.000 0.562 405 N N 0.312 119.136 118.700 0.206 0.000 2.453 405 N HA -0.045 4.694 4.740 -0.000 0.000 0.183 405 N C 0.995 176.635 175.510 0.217 0.000 1.041 405 N CA 0.719 53.928 53.050 0.266 0.000 0.900 405 N CB 0.359 38.987 38.487 0.234 0.000 0.961 405 N HN 0.437 nan 8.380 nan 0.000 0.443 406 S N 0.957 116.759 115.700 0.170 0.000 2.335 406 S HA 0.074 4.544 4.470 -0.000 0.000 0.217 406 S C 2.106 176.814 174.600 0.180 0.000 1.032 406 S CA 0.440 58.730 58.200 0.150 0.000 0.985 406 S CB -0.284 62.986 63.200 0.117 0.000 0.896 406 S HN 0.212 nan 8.310 nan 0.000 0.445 407 L N 0.769 122.111 121.223 0.199 0.000 2.083 407 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 407 L C 2.583 179.656 176.870 0.338 0.000 1.083 407 L CA 1.048 56.065 54.840 0.296 0.000 0.752 407 L CB -0.422 41.793 42.059 0.261 0.000 0.899 407 L HN 0.322 nan 8.230 nan 0.000 0.433 408 M N 0.208 119.947 119.600 0.231 0.000 2.108 408 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 408 M C 2.000 178.381 176.300 0.135 0.000 1.066 408 M CA 2.096 57.492 55.300 0.160 0.000 1.107 408 M CB -0.957 31.725 32.600 0.137 0.000 1.356 408 M HN 0.119 nan 8.290 nan 0.000 0.406 409 G N -0.012 108.880 108.800 0.153 0.000 2.408 409 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 409 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 409 G C 1.533 176.487 174.900 0.090 0.000 1.150 409 G CA 0.688 45.854 45.100 0.110 0.000 0.776 409 G HN 0.397 nan 8.290 nan 0.000 0.542 410 K N 0.211 120.705 120.400 0.156 0.000 2.097 410 K HA 0.012 4.331 4.320 -0.000 0.000 0.205 410 K C 2.063 178.657 176.600 -0.011 0.000 1.050 410 K CA 0.540 56.920 56.287 0.154 0.000 0.938 410 K CB -0.777 31.931 32.500 0.345 0.000 0.718 410 K HN 0.421 nan 8.250 nan 0.000 0.442 411 F N 2.782 122.594 119.950 -0.231 0.000 2.075 411 F HA -0.189 4.337 4.527 -0.001 0.000 0.297 411 F C 2.553 178.134 175.800 -0.364 0.000 1.113 411 F CA 1.709 59.358 58.000 -0.584 0.000 1.218 411 F CB -0.079 38.616 39.000 -0.508 0.000 0.984 411 F HN -0.056 nan 8.300 nan 0.000 0.472 412 K N 0.261 120.637 120.400 -0.041 0.000 2.020 412 K HA -0.317 4.002 4.320 -0.000 0.000 0.212 412 K C 1.968 178.434 176.600 -0.223 0.000 1.050 412 K CA 2.320 58.527 56.287 -0.134 0.000 0.929 412 K CB -0.689 31.753 32.500 -0.097 0.000 0.714 412 K HN 0.410 nan 8.250 nan 0.000 0.443 413 D N 0.107 120.409 120.400 -0.163 0.000 2.104 413 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 413 D C 2.003 178.179 176.300 -0.207 0.000 0.994 413 D CA 1.524 55.436 54.000 -0.147 0.000 0.830 413 D CB -0.009 40.746 40.800 -0.076 0.000 0.959 413 D HN 0.319 nan 8.370 nan 0.000 0.452 414 L N -1.001 120.062 121.223 -0.267 0.000 2.162 414 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 414 L C 2.047 178.717 176.870 -0.333 0.000 1.086 414 L CA 0.510 55.189 54.840 -0.268 0.000 0.778 414 L CB 0.058 41.988 42.059 -0.215 0.000 0.928 414 L HN 0.123 nan 8.230 nan 0.000 0.446 415 L N -1.894 118.936 121.223 -0.654 0.000 2.766 415 L HA 0.262 4.602 4.340 -0.000 0.000 0.241 415 L C 1.688 178.260 176.870 -0.497 0.000 1.080 415 L CA 0.106 54.557 54.840 -0.648 0.000 0.909 415 L CB 0.001 41.343 42.059 -1.194 0.000 1.277 415 L HN 0.086 nan 8.230 nan 0.000 0.510 416 G N 1.775 110.175 108.800 -0.668 0.000 3.392 416 G HA2 0.305 4.264 3.960 -0.000 0.000 0.247 416 G HA3 0.305 4.264 3.960 -0.000 0.000 0.247 416 G C 0.269 175.066 174.900 -0.171 0.000 1.161 416 G CA 0.091 45.003 45.100 -0.315 0.000 1.739 416 G HN 0.056 nan 8.290 nan 0.000 0.619 417 V N -2.788 117.075 119.914 -0.084 0.000 2.973 417 V HA 0.787 4.906 4.120 -0.000 0.000 0.314 417 V C 0.003 176.089 176.094 -0.013 0.000 1.066 417 V CA -0.778 61.465 62.300 -0.095 0.000 1.021 417 V CB 1.816 33.504 31.823 -0.226 0.000 1.076 417 V HN -0.027 nan 8.190 nan 0.000 0.462 418 T N 4.258 118.770 114.554 -0.070 0.000 2.788 418 T HA 0.492 4.841 4.350 -0.000 0.000 0.296 418 T C -2.674 171.980 174.700 -0.077 0.000 1.009 418 T CA -0.914 61.156 62.100 -0.050 0.000 0.949 418 T CB 1.292 70.124 68.868 -0.059 0.000 0.946 418 T HN 0.697 nan 8.240 nan 0.000 0.453 419 P HA 0.234 nan 4.420 nan 0.000 0.265 419 P C -0.993 176.259 177.300 -0.081 0.000 1.193 419 P CA -0.278 62.780 63.100 -0.071 0.000 0.765 419 P CB 0.626 32.322 31.700 -0.007 0.000 0.823 420 V N 5.286 125.135 119.914 -0.107 0.000 2.668 420 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 420 V C -0.722 175.316 176.094 -0.093 0.000 1.071 420 V CA -1.050 61.189 62.300 -0.102 0.000 0.894 420 V CB 1.832 33.573 31.823 -0.136 0.000 1.008 420 V HN 0.387 nan 8.190 nan 0.000 0.425 421 M N 6.645 126.209 119.600 -0.059 0.000 2.219 421 M HA 0.475 4.955 4.480 -0.000 0.000 0.353 421 M C -0.385 175.903 176.300 -0.021 0.000 1.304 421 M CA 0.991 56.270 55.300 -0.034 0.000 1.115 421 M CB 0.439 33.029 32.600 -0.017 0.000 1.664 421 M HN 0.735 nan 8.290 nan 0.000 0.459 422 Q N 2.716 122.524 119.800 0.014 0.000 2.501 422 Q HA 0.541 4.881 4.340 -0.000 0.000 0.288 422 Q C -1.248 174.829 176.000 0.129 0.000 1.051 422 Q CA -0.634 55.228 55.803 0.098 0.000 0.788 422 Q CB 2.296 31.119 28.738 0.142 0.000 1.469 422 Q HN 0.675 nan 8.270 nan 0.000 0.416 423 T N 1.469 116.135 114.554 0.186 0.000 2.791 423 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 423 T C 0.103 174.888 174.700 0.142 0.000 0.999 423 T CA -0.340 61.838 62.100 0.131 0.000 0.952 423 T CB 0.362 69.291 68.868 0.101 0.000 0.938 423 T HN 0.295 nan 8.240 nan 0.000 0.444 424 I N 3.607 124.234 120.570 0.094 0.000 2.336 424 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 424 I C -0.426 175.760 176.117 0.115 0.000 0.991 424 I CA -0.905 60.439 61.300 0.073 0.000 1.227 424 I CB 1.471 39.447 38.000 -0.040 0.000 1.366 424 I HN 0.257 nan 8.210 nan 0.000 0.466 425 V N 7.093 127.096 119.914 0.149 0.000 2.540 425 V HA 0.474 4.593 4.120 -0.000 0.000 0.302 425 V C -0.232 175.983 176.094 0.202 0.000 1.035 425 V CA -0.716 61.679 62.300 0.157 0.000 0.873 425 V CB 2.120 34.010 31.823 0.111 0.000 0.992 425 V HN 0.390 nan 8.190 nan 0.000 0.428 426 V N 4.505 124.559 119.914 0.233 0.000 2.487 426 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 426 V C -0.135 176.116 176.094 0.262 0.000 1.028 426 V CA -0.884 61.574 62.300 0.264 0.000 0.860 426 V CB 1.664 33.672 31.823 0.308 0.000 0.991 426 V HN 0.871 nan 8.190 nan 0.000 0.427 427 K N 2.559 123.092 120.400 0.221 0.000 2.185 427 K HA 0.536 4.856 4.320 -0.000 0.000 0.240 427 K C 0.091 176.815 176.600 0.207 0.000 0.983 427 K CA -0.898 55.504 56.287 0.192 0.000 0.873 427 K CB 0.690 33.268 32.500 0.130 0.000 1.118 427 K HN 0.646 nan 8.250 nan 0.000 0.441 428 N N -0.324 118.474 118.700 0.164 0.000 2.725 428 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 428 N C -1.122 174.446 175.510 0.097 0.000 1.031 428 N CA 0.473 53.603 53.050 0.133 0.000 0.720 428 N CB -1.521 37.052 38.487 0.143 0.000 0.930 428 N HN 0.186 nan 8.380 nan 0.000 0.543 429 V N 1.731 121.658 119.914 0.022 0.000 2.406 429 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 429 V C -1.169 174.680 176.094 -0.409 0.000 1.043 429 V CA -1.090 61.007 62.300 -0.339 0.000 0.915 429 V CB 1.458 33.075 31.823 -0.345 0.000 0.988 429 V HN 0.088 nan 8.190 nan 0.000 0.466 430 P HA 0.091 nan 4.420 nan 0.000 0.232 430 P C 0.329 177.402 177.300 -0.378 0.000 1.738 430 P CA -0.056 62.812 63.100 -0.387 0.000 0.948 430 P CB -0.346 31.155 31.700 -0.332 0.000 1.943 431 T N 0.634 114.988 114.554 -0.334 0.000 2.766 431 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 431 T C 0.599 175.203 174.700 -0.160 0.000 1.024 431 T CA 0.341 62.272 62.100 -0.281 0.000 1.018 431 T CB 0.537 69.300 68.868 -0.175 0.000 1.002 431 T HN 0.210 nan 8.240 nan 0.000 0.532 432 T N 0.980 115.460 114.554 -0.124 0.000 2.792 432 T HA 0.410 4.760 4.350 -0.000 0.000 0.303 432 T C -0.223 174.445 174.700 -0.053 0.000 1.310 432 T CA -1.028 61.023 62.100 -0.081 0.000 1.007 432 T CB 0.798 69.621 68.868 -0.075 0.000 1.335 432 T HN 0.689 nan 8.240 nan 0.000 0.504 433 I N 0.786 121.334 120.570 -0.038 0.000 2.828 433 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 433 I C 1.168 177.278 176.117 -0.012 0.000 1.206 433 I CA 1.071 62.360 61.300 -0.018 0.000 1.420 433 I CB -1.136 36.856 38.000 -0.014 0.000 1.368 433 I HN 1.133 nan 8.210 nan 0.000 0.556 434 G N 4.767 113.570 108.800 0.005 0.000 2.258 434 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 434 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 434 G C -0.040 174.859 174.900 -0.001 0.000 1.006 434 G CA 0.157 45.263 45.100 0.009 0.000 0.620 434 G HN 0.683 nan 8.290 nan 0.000 0.511 435 D N 2.298 122.678 120.400 -0.033 0.000 2.383 435 D HA 0.500 5.139 4.640 -0.000 0.000 0.252 435 D C 0.849 177.072 176.300 -0.128 0.000 1.166 435 D CA 1.190 55.132 54.000 -0.096 0.000 0.879 435 D CB 1.159 41.859 40.800 -0.167 0.000 1.164 435 D HN 0.504 nan 8.370 nan 0.000 0.462 436 T N -1.233 113.231 114.554 -0.150 0.000 2.823 436 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 436 T C -0.041 174.388 174.700 -0.452 0.000 0.998 436 T CA -0.936 61.028 62.100 -0.227 0.000 0.994 436 T CB 1.318 70.185 68.868 -0.002 0.000 0.960 436 T HN -0.012 nan 8.240 nan 0.000 0.448 437 V N 3.172 122.543 119.914 -0.905 0.000 2.532 437 V HA 0.599 4.718 4.120 -0.000 0.000 0.295 437 V C -1.035 174.639 176.094 -0.700 0.000 1.041 437 V CA -0.642 61.150 62.300 -0.848 0.000 0.926 437 V CB 0.671 31.721 31.823 -1.289 0.000 0.992 437 V HN 0.907 nan 8.190 nan 0.000 0.457 438 Y N 3.570 123.423 120.300 -0.745 0.000 2.669 438 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 438 Y C -0.049 175.490 175.900 -0.601 0.000 1.116 438 Y CA -1.143 56.533 58.100 -0.707 0.000 1.081 438 Y CB 1.934 39.807 38.460 -0.978 0.000 1.297 438 Y HN 0.643 nan 8.280 nan 0.000 0.484 439 I N -1.361 119.154 120.570 -0.092 0.000 2.865 439 I HA 0.936 5.106 4.170 -0.000 0.000 0.302 439 I C -0.841 175.433 176.117 0.262 0.000 1.140 439 I CA -0.615 60.758 61.300 0.122 0.000 1.021 439 I CB 2.613 40.671 38.000 0.097 0.000 1.233 439 I HN 0.535 nan 8.210 nan 0.000 0.427 440 T N 2.066 116.848 114.554 0.381 0.000 2.840 440 T HA 0.841 5.191 4.350 -0.000 0.000 0.317 440 T C -0.760 173.906 174.700 -0.056 0.000 1.401 440 T CA -0.022 62.235 62.100 0.261 0.000 1.028 440 T CB 1.722 70.890 68.868 0.499 0.000 1.317 440 T HN 1.349 nan 8.240 nan 0.000 0.495 441 G N 1.698 110.198 108.800 -0.501 0.000 2.682 441 G HA2 0.412 4.372 3.960 -0.000 0.000 0.303 441 G HA3 0.412 4.372 3.960 -0.000 0.000 0.303 441 G C 0.537 174.569 174.900 -1.446 0.000 1.341 441 G CA 0.058 44.415 45.100 -1.239 0.000 0.784 441 G HN 0.724 nan 8.290 nan 0.000 0.497 442 N N -0.118 117.885 118.700 -1.162 0.000 2.043 442 N HA -0.095 4.645 4.740 -0.000 0.000 0.193 442 N C 0.816 176.177 175.510 -0.249 0.000 1.037 442 N CA 0.849 53.597 53.050 -0.503 0.000 0.851 442 N CB -0.442 38.049 38.487 0.007 0.000 1.027 442 N HN 0.361 nan 8.380 nan 0.000 0.422 443 R N 0.252 120.623 120.500 -0.215 0.000 2.734 443 R HA 0.223 4.563 4.340 -0.000 0.000 0.266 443 R C 1.349 177.558 176.300 -0.151 0.000 1.044 443 R CA 0.504 56.508 56.100 -0.160 0.000 1.128 443 R CB -0.015 30.174 30.300 -0.186 0.000 1.010 443 R HN 0.398 nan 8.270 nan 0.000 0.461 444 A N 2.403 125.164 122.820 -0.098 0.000 1.972 444 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 444 A C 1.781 179.313 177.584 -0.087 0.000 1.169 444 A CA 1.483 53.492 52.037 -0.047 0.000 0.635 444 A CB -0.210 18.816 19.000 0.044 0.000 0.810 444 A HN 0.763 nan 8.150 nan 0.000 0.446 445 E N -0.170 119.909 120.200 -0.203 0.000 2.153 445 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 445 E C 1.413 177.896 176.600 -0.195 0.000 0.988 445 E CA 0.854 57.082 56.400 -0.286 0.000 0.811 445 E CB -0.209 29.198 29.700 -0.489 0.000 0.746 445 E HN 0.622 nan 8.360 nan 0.000 0.466 446 L N -1.048 120.063 121.223 -0.186 0.000 2.611 446 L HA 0.239 4.579 4.340 -0.000 0.000 0.229 446 L C 1.116 177.934 176.870 -0.086 0.000 1.137 446 L CA 0.282 55.026 54.840 -0.159 0.000 0.901 446 L CB 0.185 42.111 42.059 -0.223 0.000 1.098 446 L HN 0.361 nan 8.230 nan 0.000 0.456 447 G N -1.081 107.688 108.800 -0.051 0.000 2.175 447 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 447 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 447 G C 0.556 175.538 174.900 0.137 0.000 0.982 447 G CA 0.095 45.248 45.100 0.089 0.000 0.641 447 G HN 0.214 nan 8.290 nan 0.000 0.527 448 S N -1.605 114.087 115.700 -0.014 0.000 3.550 448 S HA -0.279 4.190 4.470 -0.000 0.000 0.372 448 S C 1.154 175.854 174.600 0.166 0.000 0.966 448 S CA 1.719 59.921 58.200 0.004 0.000 1.229 448 S CB -1.948 61.315 63.200 0.104 0.000 0.917 448 S HN 1.790 nan 8.310 nan 0.000 0.496 449 W N -2.091 119.287 121.300 0.128 0.000 2.612 449 W HA -0.281 4.378 4.660 -0.001 0.000 0.266 449 W C 0.414 176.998 176.519 0.109 0.000 1.034 449 W CA 0.673 58.092 57.345 0.124 0.000 0.531 449 W CB -1.614 27.873 29.460 0.046 0.000 2.052 449 W HN 0.649 nan 8.180 nan 0.000 1.427 450 D N 0.435 120.999 120.400 0.272 0.000 2.414 450 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 450 D C 1.322 177.682 176.300 0.099 0.000 1.129 450 D CA 1.518 55.601 54.000 0.137 0.000 0.885 450 D CB 1.063 41.895 40.800 0.055 0.000 1.198 450 D HN 0.076 nan 8.370 nan 0.000 0.437 451 T N -0.007 114.527 114.554 -0.034 0.000 3.043 451 T HA 0.099 4.449 4.350 -0.000 0.000 0.272 451 T C 1.362 175.986 174.700 -0.127 0.000 0.990 451 T CA -0.479 61.527 62.100 -0.157 0.000 0.897 451 T CB 0.172 68.710 68.868 -0.550 0.000 1.111 451 T HN 0.251 nan 8.240 nan 0.000 0.529 452 K N 2.082 122.409 120.400 -0.120 0.000 2.067 452 K HA 0.027 4.346 4.320 -0.000 0.000 0.203 452 K C 1.968 178.494 176.600 -0.123 0.000 1.048 452 K CA 1.667 57.878 56.287 -0.126 0.000 0.954 452 K CB 0.130 32.554 32.500 -0.127 0.000 0.737 452 K HN 0.692 nan 8.250 nan 0.000 0.444 453 Q N -2.645 117.053 119.800 -0.169 0.000 2.101 453 Q HA 0.086 4.426 4.340 -0.000 0.000 0.236 453 Q C 0.685 176.721 176.000 0.061 0.000 0.772 453 Q CA -0.229 55.511 55.803 -0.104 0.000 0.944 453 Q CB 0.190 28.840 28.738 -0.146 0.000 1.171 453 Q HN 0.058 nan 8.270 nan 0.000 0.463 454 Y N 2.227 122.521 120.300 -0.010 0.000 2.457 454 Y HA 0.356 4.906 4.550 -0.001 0.000 0.263 454 Y C -1.773 174.152 175.900 0.042 0.000 1.164 454 Y CA -2.407 55.685 58.100 -0.013 0.000 1.274 454 Y CB -0.629 37.822 38.460 -0.015 0.000 1.097 454 Y HN 0.117 nan 8.280 nan 0.000 0.523 455 P HA 0.027 nan 4.420 nan 0.000 0.269 455 P C -0.119 177.342 177.300 0.269 0.000 1.209 455 P CA 0.442 63.703 63.100 0.267 0.000 0.776 455 P CB 1.429 33.310 31.700 0.302 0.000 0.876 456 I N 2.195 122.885 120.570 0.200 0.000 2.312 456 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 456 I C 1.241 177.365 176.117 0.011 0.000 1.031 456 I CA -0.410 60.946 61.300 0.092 0.000 1.293 456 I CB 0.540 38.547 38.000 0.012 0.000 1.403 456 I HN 0.359 nan 8.210 nan 0.000 0.484 457 Q N 6.305 126.015 119.800 -0.150 0.000 2.373 457 Q HA 0.443 4.783 4.340 -0.000 0.000 0.255 457 Q C -1.164 174.507 176.000 -0.548 0.000 0.980 457 Q CA -0.227 55.168 55.803 -0.680 0.000 0.882 457 Q CB 1.056 29.282 28.738 -0.853 0.000 1.249 457 Q HN 0.595 nan 8.270 nan 0.000 0.438 458 L N 2.933 123.812 121.223 -0.573 0.000 2.313 458 L HA 0.523 4.862 4.340 -0.000 0.000 0.268 458 L C -1.111 175.633 176.870 -0.210 0.000 1.010 458 L CA -1.041 53.672 54.840 -0.212 0.000 0.814 458 L CB 1.253 43.329 42.059 0.029 0.000 1.304 458 L HN 0.693 nan 8.230 nan 0.000 0.441 459 Y N -0.797 119.616 120.300 0.188 0.000 2.485 459 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 459 Y C -0.560 175.199 175.900 -0.235 0.000 0.998 459 Y CA -0.634 57.505 58.100 0.065 0.000 1.059 459 Y CB 1.663 40.101 38.460 -0.037 0.000 1.234 459 Y HN 0.286 nan 8.280 nan 0.000 0.461 460 Y N 2.744 122.561 120.300 -0.805 0.000 2.436 460 Y HA 0.181 4.731 4.550 -0.001 0.000 0.336 460 Y C -0.249 175.336 175.900 -0.525 0.000 1.049 460 Y CA -0.998 56.363 58.100 -1.232 0.000 1.294 460 Y CB 0.401 37.902 38.460 -1.598 0.000 1.179 460 Y HN 0.544 nan 8.280 nan 0.000 0.520 461 D N 4.093 123.943 120.400 -0.917 0.000 2.441 461 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 461 D C 0.985 176.630 176.300 -1.092 0.000 1.156 461 D CA 0.295 53.873 54.000 -0.703 0.000 0.896 461 D CB 0.707 41.306 40.800 -0.334 0.000 1.028 461 D HN 0.672 nan 8.370 nan 0.000 0.509 462 S N 3.587 118.644 115.700 -1.071 0.000 2.365 462 S HA -0.314 4.155 4.470 -0.000 0.000 0.225 462 S C 1.946 176.344 174.600 -0.336 0.000 1.039 462 S CA 1.217 58.971 58.200 -0.742 0.000 1.033 462 S CB -0.733 62.310 63.200 -0.262 0.000 0.887 462 S HN 0.736 nan 8.310 nan 0.000 0.447 463 H N 1.931 120.823 119.070 -0.296 0.000 2.251 463 H HA -0.060 4.495 4.556 -0.001 0.000 0.294 463 H C 1.812 177.046 175.328 -0.156 0.000 1.078 463 H CA 2.158 58.100 56.048 -0.177 0.000 1.246 463 H CB -0.717 28.957 29.762 -0.146 0.000 1.358 463 H HN 0.508 nan 8.280 nan 0.000 0.488 464 S N 0.874 116.455 115.700 -0.198 0.000 2.555 464 S HA -0.101 4.369 4.470 -0.000 0.000 0.230 464 S C 0.554 175.052 174.600 -0.170 0.000 0.978 464 S CA 0.625 58.705 58.200 -0.200 0.000 0.934 464 S CB -0.503 62.677 63.200 -0.032 0.000 0.766 464 S HN 0.661 nan 8.310 nan 0.000 0.533 465 N N 2.163 120.726 118.700 -0.228 0.000 2.671 465 N HA -0.172 4.568 4.740 -0.000 0.000 0.261 465 N C -1.249 174.295 175.510 0.057 0.000 1.053 465 N CA 1.140 54.145 53.050 -0.075 0.000 0.732 465 N CB -1.322 37.176 38.487 0.017 0.000 0.887 465 N HN 0.630 nan 8.380 nan 0.000 0.546 466 D N -1.404 118.969 120.400 -0.046 0.000 2.692 466 D HA 0.493 5.133 4.640 -0.000 0.000 0.303 466 D C -1.183 175.118 176.300 0.003 0.000 1.278 466 D CA -0.589 53.472 54.000 0.103 0.000 0.852 466 D CB -0.204 40.650 40.800 0.090 0.000 1.375 466 D HN 0.150 nan 8.370 nan 0.000 0.453 467 W N 0.448 121.831 121.300 0.139 0.000 2.471 467 W HA 0.628 5.288 4.660 -0.000 0.000 0.318 467 W C 0.359 176.920 176.519 0.071 0.000 1.034 467 W CA -0.492 56.921 57.345 0.113 0.000 1.224 467 W CB 1.520 31.020 29.460 0.067 0.000 1.335 467 W HN 0.499 nan 8.180 nan 0.000 0.452 468 R N 2.263 122.891 120.500 0.214 0.000 2.795 468 R HA 1.010 5.350 4.340 -0.000 0.000 0.268 468 R C -0.527 175.862 176.300 0.148 0.000 1.041 468 R CA -1.388 54.805 56.100 0.155 0.000 0.927 468 R CB 1.775 32.130 30.300 0.093 0.000 1.235 468 R HN 0.542 nan 8.270 nan 0.000 0.463 469 G N 0.235 109.104 108.800 0.115 0.000 2.632 469 G HA2 0.288 4.248 3.960 -0.000 0.000 0.292 469 G HA3 0.288 4.248 3.960 -0.000 0.000 0.292 469 G C -1.873 173.073 174.900 0.078 0.000 1.465 469 G CA -0.934 44.237 45.100 0.118 0.000 0.824 469 G HN 0.393 nan 8.290 nan 0.000 0.509 470 N N 0.387 119.129 118.700 0.070 0.000 2.500 470 N HA 0.491 5.231 4.740 -0.000 0.000 0.236 470 N C -0.210 175.319 175.510 0.031 0.000 1.022 470 N CA -0.163 52.914 53.050 0.045 0.000 0.935 470 N CB 1.697 40.202 38.487 0.030 0.000 1.147 470 N HN 0.336 nan 8.380 nan 0.000 0.512 471 V N 1.715 121.638 119.914 0.015 0.000 2.547 471 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 471 V C 0.350 176.422 176.094 -0.036 0.000 1.040 471 V CA -0.987 61.301 62.300 -0.019 0.000 0.913 471 V CB 2.063 33.851 31.823 -0.058 0.000 0.992 471 V HN 0.197 nan 8.190 nan 0.000 0.449 472 V N 5.717 125.599 119.914 -0.054 0.000 2.432 472 V HA 0.398 4.517 4.120 -0.000 0.000 0.271 472 V C -0.147 175.870 176.094 -0.129 0.000 1.046 472 V CA -0.131 62.124 62.300 -0.076 0.000 0.945 472 V CB 0.915 32.703 31.823 -0.059 0.000 0.992 472 V HN 0.540 nan 8.190 nan 0.000 0.471 473 L N 7.439 128.570 121.223 -0.154 0.000 2.301 473 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 473 L C -2.400 174.324 176.870 -0.243 0.000 1.016 473 L CA -2.006 52.709 54.840 -0.209 0.000 0.821 473 L CB 2.470 44.412 42.059 -0.195 0.000 1.346 473 L HN 0.380 nan 8.230 nan 0.000 0.429 474 P HA 0.206 nan 4.420 nan 0.000 0.280 474 P C -0.906 176.249 177.300 -0.241 0.000 1.300 474 P CA -0.338 62.586 63.100 -0.293 0.000 0.785 474 P CB 0.896 32.380 31.700 -0.360 0.000 0.874 475 A N 4.085 126.780 122.820 -0.208 0.000 2.520 475 A HA 0.003 4.323 4.320 -0.000 0.000 0.235 475 A C 0.916 178.394 177.584 -0.178 0.000 1.065 475 A CA 0.097 52.015 52.037 -0.199 0.000 0.764 475 A CB -0.781 18.127 19.000 -0.154 0.000 1.002 475 A HN 0.683 nan 8.150 nan 0.000 0.502 476 E N -0.764 119.326 120.200 -0.183 0.000 2.539 476 E HA -0.207 4.143 4.350 -0.000 0.000 0.253 476 E C -0.283 176.244 176.600 -0.120 0.000 1.145 476 E CA 0.784 57.100 56.400 -0.139 0.000 0.738 476 E CB -0.909 28.730 29.700 -0.102 0.000 1.308 476 E HN 0.548 nan 8.360 nan 0.000 0.409 477 R N 0.331 120.747 120.500 -0.140 0.000 2.711 477 R HA 0.381 4.721 4.340 -0.000 0.000 0.284 477 R C -0.094 176.162 176.300 -0.074 0.000 0.968 477 R CA -0.767 55.265 56.100 -0.112 0.000 0.924 477 R CB 0.841 31.051 30.300 -0.150 0.000 1.162 477 R HN 0.077 nan 8.270 nan 0.000 0.465 478 N N 2.473 121.154 118.700 -0.033 0.000 2.458 478 N HA 0.267 5.006 4.740 -0.000 0.000 0.270 478 N C -0.089 175.441 175.510 0.033 0.000 1.102 478 N CA -0.042 53.021 53.050 0.023 0.000 0.967 478 N CB 0.918 39.425 38.487 0.032 0.000 1.078 478 N HN 0.405 nan 8.380 nan 0.000 0.471 479 I N -1.090 119.542 120.570 0.103 0.000 2.892 479 I HA 0.593 4.763 4.170 -0.000 0.000 0.306 479 I C -0.963 175.278 176.117 0.207 0.000 1.078 479 I CA -0.841 60.530 61.300 0.117 0.000 1.032 479 I CB 2.393 40.459 38.000 0.110 0.000 1.229 479 I HN 0.311 nan 8.210 nan 0.000 0.435 480 E N 3.710 124.014 120.200 0.173 0.000 2.275 480 E HA 0.624 4.974 4.350 -0.000 0.000 0.270 480 E C -1.678 175.012 176.600 0.150 0.000 0.882 480 E CA -0.563 55.944 56.400 0.178 0.000 0.758 480 E CB 2.685 32.508 29.700 0.206 0.000 1.195 480 E HN 0.623 nan 8.360 nan 0.000 0.419 481 F N 0.004 119.945 119.950 -0.015 0.000 2.789 481 F HA 0.735 5.262 4.527 -0.001 0.000 0.319 481 F C -1.385 174.528 175.800 0.188 0.000 1.168 481 F CA -1.056 56.910 58.000 -0.057 0.000 0.934 481 F CB 1.843 40.775 39.000 -0.112 0.000 1.375 481 F HN 0.199 nan 8.300 nan 0.000 0.480 482 K N 0.956 121.629 120.400 0.455 0.000 2.578 482 K HA 0.716 5.036 4.320 -0.000 0.000 0.269 482 K C -1.618 175.312 176.600 0.550 0.000 0.941 482 K CA -0.710 55.820 56.287 0.406 0.000 0.847 482 K CB 2.398 35.203 32.500 0.508 0.000 1.397 482 K HN 1.137 nan 8.250 nan 0.000 0.422 483 A N 2.234 125.273 122.820 0.365 0.000 2.271 483 A HA 0.836 5.155 4.320 -0.000 0.000 0.288 483 A C -0.918 176.872 177.584 0.343 0.000 1.094 483 A CA -0.352 51.872 52.037 0.312 0.000 0.828 483 A CB 0.025 19.228 19.000 0.339 0.000 1.091 483 A HN 0.615 nan 8.150 nan 0.000 0.493 484 F N -1.605 118.405 119.950 0.100 0.000 2.678 484 F HA 0.746 5.273 4.527 -0.000 0.000 0.308 484 F C -1.185 174.586 175.800 -0.048 0.000 1.118 484 F CA -1.240 56.695 58.000 -0.109 0.000 0.959 484 F CB 0.856 39.202 39.000 -1.090 0.000 1.305 484 F HN 0.419 nan 8.300 nan 0.000 0.443 485 I N 2.040 122.648 120.570 0.062 0.000 2.577 485 I HA 0.492 4.662 4.170 -0.000 0.000 0.305 485 I C -0.575 175.526 176.117 -0.027 0.000 0.986 485 I CA -0.999 60.206 61.300 -0.160 0.000 1.189 485 I CB 2.013 39.846 38.000 -0.277 0.000 1.355 485 I HN 0.548 nan 8.210 nan 0.000 0.476 486 K N 3.386 123.755 120.400 -0.051 0.000 2.426 486 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 486 K C -0.571 176.013 176.600 -0.027 0.000 0.936 486 K CA -0.552 55.728 56.287 -0.010 0.000 0.801 486 K CB 2.292 34.779 32.500 -0.021 0.000 1.139 486 K HN 0.805 nan 8.250 nan 0.000 0.424 487 S N 1.661 117.345 115.700 -0.027 0.000 2.596 487 S HA 0.107 4.577 4.470 -0.000 0.000 0.260 487 S C 1.313 175.909 174.600 -0.007 0.000 1.336 487 S CA -0.548 57.638 58.200 -0.024 0.000 0.993 487 S CB 1.023 64.211 63.200 -0.020 0.000 0.923 487 S HN 0.484 nan 8.310 nan 0.000 0.567 488 K N 1.692 122.089 120.400 -0.004 0.000 2.052 488 K HA -0.218 4.101 4.320 -0.000 0.000 0.215 488 K C 1.886 178.493 176.600 0.012 0.000 1.053 488 K CA 2.308 58.600 56.287 0.009 0.000 0.934 488 K CB -1.066 31.438 32.500 0.007 0.000 0.717 488 K HN 0.945 nan 8.250 nan 0.000 0.450 489 D N -1.296 119.107 120.400 0.005 0.000 2.218 489 D HA -0.128 4.511 4.640 -0.000 0.000 0.204 489 D C 0.881 177.182 176.300 0.002 0.000 0.976 489 D CA 1.383 55.386 54.000 0.005 0.000 0.853 489 D CB -0.021 40.779 40.800 0.001 0.000 0.939 489 D HN 0.318 nan 8.370 nan 0.000 0.481 490 G N 0.919 109.717 108.800 -0.003 0.000 2.327 490 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.159 490 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.159 490 G C 0.051 174.931 174.900 -0.033 0.000 1.056 490 G CA 0.037 45.128 45.100 -0.015 0.000 0.751 490 G HN 0.692 nan 8.290 nan 0.000 0.488 491 T N -2.503 112.034 114.554 -0.029 0.000 2.893 491 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 491 T C 0.159 174.837 174.700 -0.037 0.000 1.028 491 T CA -0.687 61.392 62.100 -0.036 0.000 0.995 491 T CB 2.578 71.432 68.868 -0.023 0.000 1.051 491 T HN 0.936 nan 8.240 nan 0.000 0.470 492 V N 3.418 123.294 119.914 -0.063 0.000 2.458 492 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 492 V C 1.662 177.736 176.094 -0.034 0.000 1.009 492 V CA 0.207 62.456 62.300 -0.086 0.000 1.091 492 V CB 0.046 31.730 31.823 -0.233 0.000 0.960 492 V HN 0.984 nan 8.190 nan 0.000 0.476 493 K N 2.881 123.273 120.400 -0.014 0.000 2.067 493 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 493 K C 0.650 177.291 176.600 0.067 0.000 1.048 493 K CA 1.119 57.414 56.287 0.012 0.000 0.954 493 K CB 0.351 32.842 32.500 -0.016 0.000 0.737 493 K HN 0.875 nan 8.250 nan 0.000 0.444 494 S N -1.963 113.799 115.700 0.104 0.000 2.587 494 S HA 0.393 4.863 4.470 -0.000 0.000 0.269 494 S C -1.704 173.084 174.600 0.314 0.000 1.154 494 S CA -1.164 57.194 58.200 0.263 0.000 0.824 494 S CB 0.608 64.033 63.200 0.375 0.000 1.118 494 S HN 0.229 nan 8.310 nan 0.000 0.462 495 W N 1.136 122.567 121.300 0.218 0.000 2.639 495 W HA 0.587 5.247 4.660 -0.000 0.000 0.347 495 W C 0.255 176.352 176.519 -0.703 0.000 1.067 495 W CA -0.540 56.780 57.345 -0.041 0.000 1.218 495 W CB 1.360 30.773 29.460 -0.078 0.000 1.393 495 W HN 0.895 nan 8.180 nan 0.000 0.557 496 Q N 1.462 120.766 119.800 -0.826 0.000 2.300 496 Q HA -0.006 4.334 4.340 -0.000 0.000 0.280 496 Q C 1.416 177.052 176.000 -0.607 0.000 1.033 496 Q CA 0.965 55.960 55.803 -1.347 0.000 0.903 496 Q CB 1.319 29.673 28.738 -0.640 0.000 1.195 496 Q HN 0.761 nan 8.270 nan 0.000 0.386 497 T N 2.253 116.447 114.554 -0.600 0.000 2.570 497 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 497 T C 0.780 175.361 174.700 -0.199 0.000 1.071 497 T CA 1.252 63.181 62.100 -0.284 0.000 1.172 497 T CB -0.231 68.523 68.868 -0.190 0.000 0.864 497 T HN 0.505 nan 8.240 nan 0.000 0.421 498 I N 1.845 122.309 120.570 -0.177 0.000 2.428 498 I HA 0.327 4.497 4.170 -0.000 0.000 0.296 498 I C 0.305 176.339 176.117 -0.139 0.000 0.985 498 I CA -0.607 60.613 61.300 -0.134 0.000 1.260 498 I CB 1.334 39.275 38.000 -0.100 0.000 1.389 498 I HN 0.327 nan 8.210 nan 0.000 0.484 499 Q N 4.703 124.429 119.800 -0.123 0.000 2.304 499 Q HA 0.164 4.504 4.340 -0.000 0.000 0.260 499 Q C -0.791 175.106 176.000 -0.172 0.000 0.965 499 Q CA -0.628 55.111 55.803 -0.107 0.000 0.898 499 Q CB 0.809 29.512 28.738 -0.059 0.000 1.196 499 Q HN 0.457 nan 8.270 nan 0.000 0.402 500 Q N 1.094 120.682 119.800 -0.354 0.000 2.199 500 Q HA 0.499 4.838 4.340 -0.000 0.000 0.232 500 Q C -0.685 175.000 176.000 -0.525 0.000 0.969 500 Q CA -0.248 55.185 55.803 -0.616 0.000 0.925 500 Q CB 1.931 29.861 28.738 -1.347 0.000 1.198 500 Q HN 0.833 nan 8.270 nan 0.000 0.494 501 S N -1.213 114.299 115.700 -0.314 0.000 2.587 501 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 501 S C -1.839 172.949 174.600 0.314 0.000 1.154 501 S CA -0.933 57.300 58.200 0.055 0.000 0.824 501 S CB 1.354 64.602 63.200 0.080 0.000 1.118 501 S HN 0.575 nan 8.310 nan 0.000 0.462 502 W N 2.311 123.738 121.300 0.212 0.000 2.680 502 W HA 0.460 5.120 4.660 -0.001 0.000 0.305 502 W C -1.728 174.855 176.519 0.107 0.000 1.033 502 W CA -1.010 56.459 57.345 0.207 0.000 1.242 502 W CB 1.009 30.601 29.460 0.221 0.000 1.138 502 W HN 0.790 nan 8.180 nan 0.000 0.358 503 N N 5.979 124.883 118.700 0.340 0.000 2.626 503 N HA 0.352 5.091 4.740 -0.000 0.000 0.242 503 N C -2.158 173.422 175.510 0.115 0.000 1.005 503 N CA -0.699 52.452 53.050 0.169 0.000 0.905 503 N CB 2.011 40.576 38.487 0.130 0.000 1.128 503 N HN 0.150 nan 8.380 nan 0.000 0.512 504 P HA 0.369 nan 4.420 nan 0.000 0.314 504 P C -0.243 176.958 177.300 -0.165 0.000 1.306 504 P CA -0.525 62.562 63.100 -0.022 0.000 0.782 504 P CB 1.197 32.863 31.700 -0.056 0.000 1.337 505 V N 1.512 121.255 119.914 -0.285 0.000 2.614 505 V HA 0.152 4.271 4.120 -0.000 0.000 0.291 505 V C -2.008 173.749 176.094 -0.562 0.000 1.049 505 V CA -1.152 60.757 62.300 -0.651 0.000 1.038 505 V CB 0.178 31.708 31.823 -0.488 0.000 0.980 505 V HN 0.556 nan 8.190 nan 0.000 0.481 506 P HA 0.036 nan 4.420 nan 0.000 0.268 506 P C 0.665 177.793 177.300 -0.286 0.000 1.204 506 P CA -0.148 62.721 63.100 -0.385 0.000 0.768 506 P CB 0.517 32.016 31.700 -0.335 0.000 0.842 507 L N 2.980 124.097 121.223 -0.177 0.000 2.291 507 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 507 L C 0.672 177.478 176.870 -0.106 0.000 1.120 507 L CA 1.746 56.507 54.840 -0.130 0.000 0.799 507 L CB -0.615 41.391 42.059 -0.088 0.000 0.925 507 L HN 0.399 nan 8.230 nan 0.000 0.446 508 K N -0.552 119.789 120.400 -0.097 0.000 2.156 508 K HA 0.329 4.649 4.320 -0.000 0.000 0.254 508 K C -0.355 176.206 176.600 -0.064 0.000 0.950 508 K CA -0.737 55.513 56.287 -0.062 0.000 0.849 508 K CB 0.997 33.477 32.500 -0.033 0.000 1.100 508 K HN -0.214 nan 8.250 nan 0.000 0.434 509 T N 2.387 116.920 114.554 -0.035 0.000 2.888 509 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 509 T C -0.282 174.441 174.700 0.038 0.000 1.001 509 T CA 0.105 62.200 62.100 -0.009 0.000 1.147 509 T CB 0.529 69.398 68.868 0.002 0.000 0.931 509 T HN 0.733 nan 8.240 nan 0.000 0.541 510 T N 1.396 116.009 114.554 0.100 0.000 2.587 510 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 510 T C -0.761 174.103 174.700 0.275 0.000 1.018 510 T CA -0.808 61.400 62.100 0.179 0.000 1.120 510 T CB 1.473 70.487 68.868 0.243 0.000 1.538 510 T HN 0.423 nan 8.240 nan 0.000 0.480 511 S N 0.436 116.320 115.700 0.307 0.000 2.541 511 S HA 0.556 5.025 4.470 -0.000 0.000 0.280 511 S C -1.738 172.941 174.600 0.131 0.000 1.112 511 S CA -0.696 57.652 58.200 0.246 0.000 0.925 511 S CB 1.286 64.560 63.200 0.123 0.000 1.067 511 S HN 0.707 nan 8.310 nan 0.000 0.479 512 H N 1.917 120.868 119.070 -0.198 0.000 2.511 512 H HA 0.584 5.140 4.556 -0.000 0.000 0.328 512 H C -1.229 173.978 175.328 -0.202 0.000 1.044 512 H CA -0.002 55.724 56.048 -0.536 0.000 1.212 512 H CB 0.976 30.008 29.762 -1.216 0.000 1.428 512 H HN 0.527 nan 8.280 nan 0.000 0.483 513 T N 3.952 118.354 114.554 -0.254 0.000 2.861 513 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 513 T C -0.583 174.073 174.700 -0.074 0.000 1.003 513 T CA -0.716 61.362 62.100 -0.036 0.000 0.977 513 T CB 1.438 70.290 68.868 -0.027 0.000 0.996 513 T HN 0.717 nan 8.240 nan 0.000 0.448 514 S N 1.193 116.943 115.700 0.082 0.000 2.688 514 S HA 0.848 5.317 4.470 -0.000 0.000 0.275 514 S C -1.055 173.615 174.600 0.117 0.000 1.175 514 S CA -0.923 57.322 58.200 0.074 0.000 0.818 514 S CB 1.688 64.964 63.200 0.127 0.000 1.157 514 S HN 0.520 nan 8.310 nan 0.000 0.482 515 S N 0.237 116.002 115.700 0.109 0.000 2.600 515 S HA 0.544 5.014 4.470 -0.000 0.000 0.300 515 S C -0.621 174.101 174.600 0.204 0.000 1.087 515 S CA -0.782 57.516 58.200 0.162 0.000 0.965 515 S CB 0.929 64.203 63.200 0.123 0.000 1.089 515 S HN 0.663 nan 8.310 nan 0.000 0.496 516 W N 0.000 121.333 121.300 0.055 0.000 2.388 516 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 516 W CA 0.000 57.376 57.345 0.052 0.000 1.226 516 W CB 0.000 29.485 29.460 0.041 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535