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_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 2 V N 0.014 119.895 119.914 -0.054 0.000 2.928 2 V HA 0.307 4.428 4.120 0.001 0.000 0.307 2 V C 0.661 176.780 176.094 0.041 0.000 1.105 2 V CA 0.799 63.111 62.300 0.019 0.000 1.223 2 V CB -0.029 31.748 31.823 -0.077 0.000 0.930 2 V HN 1.418 nan 8.190 nan 0.000 0.499 3 N N 2.353 121.099 118.700 0.076 0.000 2.776 3 N HA -0.182 4.558 4.740 0.001 0.000 0.250 3 N C 1.068 176.651 175.510 0.123 0.000 1.112 3 N CA 1.727 54.832 53.050 0.092 0.000 0.733 3 N CB -1.562 36.967 38.487 0.070 0.000 1.097 3 N HN 2.227 nan 8.380 nan 0.000 0.558 4 G N -1.009 107.883 108.800 0.153 0.000 2.168 4 G HA2 -0.403 3.557 3.960 0.001 0.000 0.257 4 G HA3 -0.403 3.557 3.960 0.001 0.000 0.257 4 G C 0.309 175.279 174.900 0.117 0.000 0.997 4 G CA 1.631 46.843 45.100 0.187 0.000 0.708 4 G HN 0.819 nan 8.290 nan 0.000 0.520 5 K N -0.376 120.074 120.400 0.084 0.000 2.416 5 K HA 0.887 5.207 4.320 0.001 0.000 0.244 5 K C 0.971 177.585 176.600 0.024 0.000 1.044 5 K CA -0.311 56.010 56.287 0.057 0.000 0.972 5 K CB 0.357 32.887 32.500 0.049 0.000 1.286 5 K HN 0.601 nan 8.250 nan 0.000 0.500 6 G N -0.461 108.342 108.800 0.005 0.000 2.828 6 G HA2 0.472 4.432 3.960 0.001 0.000 0.244 6 G HA3 0.472 4.432 3.960 0.001 0.000 0.244 6 G C -0.337 174.542 174.900 -0.034 0.000 1.365 6 G CA -1.153 43.929 45.100 -0.030 0.000 1.041 6 G HN 0.811 nan 8.290 nan 0.000 0.560 7 M N -0.171 119.389 119.600 -0.067 0.000 2.226 7 M HA 0.293 4.774 4.480 0.001 0.000 0.324 7 M C 0.117 176.418 176.300 0.002 0.000 1.112 7 M CA -0.580 54.695 55.300 -0.042 0.000 1.176 7 M CB 0.350 32.840 32.600 -0.184 0.000 1.430 7 M HN 0.353 nan 8.290 nan 0.000 0.462 8 N N 3.031 121.775 118.700 0.074 0.000 2.452 8 N HA 0.133 4.874 4.740 0.001 0.000 0.266 8 N C -1.754 173.807 175.510 0.085 0.000 1.209 8 N CA -1.628 51.479 53.050 0.096 0.000 0.929 8 N CB 0.721 39.306 38.487 0.163 0.000 1.063 8 N HN 0.508 nan 8.380 nan 0.000 0.472 9 P HA -0.076 nan 4.420 nan 0.000 0.222 9 P C -0.110 177.209 177.300 0.031 0.000 1.147 9 P CA 1.018 64.130 63.100 0.020 0.000 0.790 9 P CB 0.481 32.183 31.700 0.003 0.000 0.780 10 D N -1.730 118.701 120.400 0.051 0.000 2.339 10 D HA -0.012 4.628 4.640 0.001 0.000 0.217 10 D C 0.612 176.931 176.300 0.033 0.000 1.050 10 D CA -0.301 53.713 54.000 0.023 0.000 0.856 10 D CB -0.787 40.025 40.800 0.021 0.000 0.922 10 D HN 0.210 nan 8.370 nan 0.000 0.518 11 Y N 2.312 122.607 120.300 -0.008 0.000 2.811 11 Y HA -0.032 4.519 4.550 0.001 0.000 0.334 11 Y C 0.082 175.936 175.900 -0.076 0.000 1.247 11 Y CA 0.401 58.508 58.100 0.013 0.000 1.526 11 Y CB 0.278 38.794 38.460 0.092 0.000 1.284 11 Y HN -0.297 nan 8.280 nan 0.000 0.586 12 K N 3.984 123.749 120.400 -1.058 0.000 2.532 12 K HA 0.759 5.080 4.320 0.001 0.000 0.265 12 K C -1.582 174.235 176.600 -1.304 0.000 0.948 12 K CA -0.951 54.733 56.287 -1.005 0.000 0.842 12 K CB 1.941 34.022 32.500 -0.699 0.000 1.392 12 K HN 0.651 nan 8.250 nan 0.000 0.436 13 A N 2.047 124.366 122.820 -0.835 0.000 2.324 13 A HA 0.755 5.076 4.320 0.001 0.000 0.330 13 A C -1.444 175.977 177.584 -0.272 0.000 1.165 13 A CA -0.388 51.377 52.037 -0.453 0.000 0.813 13 A CB 0.321 19.282 19.000 -0.065 0.000 1.197 13 A HN 0.638 nan 8.150 nan 0.000 0.484 14 Y N 0.277 120.766 120.300 0.315 0.000 2.605 14 Y HA 0.673 5.223 4.550 0.001 0.000 0.343 14 Y C -0.507 175.513 175.900 0.200 0.000 1.036 14 Y CA -1.197 57.070 58.100 0.279 0.000 1.065 14 Y CB 2.081 40.625 38.460 0.140 0.000 1.288 14 Y HN 0.595 nan 8.280 nan 0.000 0.481 15 L N 2.241 123.530 121.223 0.111 0.000 2.385 15 L HA 0.540 4.880 4.340 0.001 0.000 0.273 15 L C -1.115 175.720 176.870 -0.059 0.000 0.990 15 L CA -0.908 53.790 54.840 -0.236 0.000 0.821 15 L CB 1.672 43.243 42.059 -0.813 0.000 1.279 15 L HN 0.650 nan 8.230 nan 0.000 0.412 16 M N 4.149 123.720 119.600 -0.048 0.000 2.200 16 M HA 0.439 4.920 4.480 0.001 0.000 0.355 16 M C 0.475 176.809 176.300 0.056 0.000 1.283 16 M CA -0.116 55.179 55.300 -0.008 0.000 1.124 16 M CB 1.172 33.760 32.600 -0.020 0.000 1.625 16 M HN 0.844 nan 8.290 nan 0.000 0.463 17 A N 5.705 128.547 122.820 0.035 0.000 2.272 17 A HA 0.626 4.946 4.320 0.001 0.000 0.275 17 A C -2.465 175.090 177.584 -0.049 0.000 1.096 17 A CA -1.376 50.674 52.037 0.021 0.000 0.822 17 A CB -0.362 18.655 19.000 0.030 0.000 1.088 17 A HN 0.464 nan 8.150 nan 0.000 0.495 18 P HA 0.067 nan 4.420 nan 0.000 0.269 18 P C 0.577 177.871 177.300 -0.011 0.000 1.217 18 P CA -0.316 62.736 63.100 -0.081 0.000 0.783 18 P CB 0.353 31.949 31.700 -0.174 0.000 0.898 19 L N 0.566 121.821 121.223 0.054 0.000 2.179 19 L HA 0.019 4.360 4.340 0.001 0.000 0.208 19 L C 1.024 177.989 176.870 0.158 0.000 1.096 19 L CA 1.748 56.688 54.840 0.166 0.000 0.779 19 L CB -0.834 41.308 42.059 0.137 0.000 0.922 19 L HN 0.300 nan 8.230 nan 0.000 0.443 20 K N 0.060 120.476 120.400 0.027 0.000 2.090 20 K HA 0.204 4.525 4.320 0.001 0.000 0.249 20 K C 0.077 176.634 176.600 -0.072 0.000 0.995 20 K CA -0.745 55.524 56.287 -0.031 0.000 0.914 20 K CB 0.863 33.324 32.500 -0.065 0.000 1.057 20 K HN -0.070 nan 8.250 nan 0.000 0.462 21 K N 1.571 121.884 120.400 -0.146 0.000 2.436 21 K HA -0.016 4.304 4.320 0.001 0.000 0.275 21 K C 1.391 177.887 176.600 -0.172 0.000 0.999 21 K CA -0.366 55.786 56.287 -0.225 0.000 0.980 21 K CB 0.313 32.565 32.500 -0.413 0.000 0.919 21 K HN 0.397 nan 8.250 nan 0.000 0.484 22 I N 4.547 125.002 120.570 -0.191 0.000 2.113 22 I HA -0.234 3.937 4.170 0.001 0.000 0.242 22 I C -0.618 175.200 176.117 -0.498 0.000 1.064 22 I CA 1.678 62.654 61.300 -0.540 0.000 1.320 22 I CB -1.934 35.343 38.000 -1.205 0.000 1.028 22 I HN 0.627 nan 8.210 nan 0.000 0.406 23 P HA -0.126 nan 4.420 nan 0.000 0.236 23 P C 0.926 178.135 177.300 -0.153 0.000 1.172 23 P CA 1.273 64.188 63.100 -0.307 0.000 0.759 23 P CB -0.125 31.489 31.700 -0.142 0.000 0.843 24 E N -0.510 119.602 120.200 -0.147 0.000 2.431 24 E HA 0.019 4.370 4.350 0.001 0.000 0.200 24 E C 1.594 178.142 176.600 -0.087 0.000 0.995 24 E CA 0.380 56.721 56.400 -0.097 0.000 0.915 24 E CB 0.330 29.974 29.700 -0.093 0.000 0.930 24 E HN 0.184 nan 8.360 nan 0.000 0.496 25 V N -3.171 116.678 119.914 -0.108 0.000 3.556 25 V HA 0.334 4.454 4.120 0.001 0.000 0.287 25 V C 0.514 176.587 176.094 -0.034 0.000 1.422 25 V CA 0.416 62.679 62.300 -0.061 0.000 1.038 25 V CB 0.951 32.743 31.823 -0.050 0.000 0.850 25 V HN 0.092 nan 8.190 nan 0.000 0.437 26 T N 0.647 115.154 114.554 -0.079 0.000 2.680 26 T HA 0.294 4.644 4.350 0.001 0.000 0.283 26 T C -1.979 172.655 174.700 -0.110 0.000 1.774 26 T CA 0.064 62.143 62.100 -0.035 0.000 0.969 26 T CB 0.815 69.723 68.868 0.067 0.000 2.053 26 T HN 0.780 nan 8.240 nan 0.000 0.426 27 N N -0.415 118.243 118.700 -0.070 0.000 2.357 27 N HA 0.241 4.982 4.740 0.001 0.000 0.284 27 N C 0.236 175.724 175.510 -0.036 0.000 1.236 27 N CA -0.832 52.155 53.050 -0.106 0.000 0.774 27 N CB 0.967 39.465 38.487 0.018 0.000 1.534 27 N HN 0.785 nan 8.380 nan 0.000 0.478 28 W N 0.726 122.093 121.300 0.112 0.000 2.318 28 W HA -0.159 4.501 4.660 0.001 0.000 0.313 28 W C 1.873 178.491 176.519 0.165 0.000 1.221 28 W CA 1.075 58.509 57.345 0.148 0.000 1.266 28 W CB -0.131 29.383 29.460 0.091 0.000 1.150 28 W HN 0.645 nan 8.180 nan 0.000 0.496 29 E N -0.540 119.857 120.200 0.328 0.000 2.085 29 E HA -0.174 4.176 4.350 0.001 0.000 0.194 29 E C 2.060 178.767 176.600 0.179 0.000 0.994 29 E CA 2.295 58.820 56.400 0.210 0.000 0.801 29 E CB -0.915 28.874 29.700 0.148 0.000 0.743 29 E HN 0.125 nan 8.360 nan 0.000 0.453 30 T N 0.518 115.182 114.554 0.182 0.000 2.857 30 T HA -0.088 4.263 4.350 0.001 0.000 0.266 30 T C 1.481 176.323 174.700 0.236 0.000 1.048 30 T CA 0.826 63.030 62.100 0.173 0.000 1.139 30 T CB -0.404 68.560 68.868 0.160 0.000 0.874 30 T HN 0.140 nan 8.240 nan 0.000 0.455 31 F N 2.459 122.473 119.950 0.108 0.000 2.091 31 F HA -0.138 4.389 4.527 0.001 0.000 0.299 31 F C 2.104 177.980 175.800 0.127 0.000 1.103 31 F CA 1.399 59.471 58.000 0.120 0.000 1.228 31 F CB -0.492 38.526 39.000 0.031 0.000 0.984 31 F HN 0.199 nan 8.300 nan 0.000 0.477 32 E N -0.225 119.990 120.200 0.024 0.000 2.110 32 E HA -0.229 4.122 4.350 0.001 0.000 0.193 32 E C 1.962 178.520 176.600 -0.070 0.000 0.988 32 E CA 1.214 57.545 56.400 -0.114 0.000 0.804 32 E CB -0.275 29.434 29.700 0.014 0.000 0.745 32 E HN 0.380 nan 8.360 nan 0.000 0.458 33 N N 1.002 119.714 118.700 0.019 0.000 2.166 33 N HA -0.137 4.603 4.740 0.001 0.000 0.186 33 N C 1.269 176.812 175.510 0.055 0.000 1.019 33 N CA 1.070 54.141 53.050 0.036 0.000 0.856 33 N CB -0.204 38.312 38.487 0.048 0.000 0.993 33 N HN 0.161 nan 8.380 nan 0.000 0.426 34 D N 0.674 121.108 120.400 0.056 0.000 2.117 34 D HA -0.066 4.574 4.640 0.001 0.000 0.197 34 D C 2.131 178.425 176.300 -0.011 0.000 0.987 34 D CA 0.449 54.489 54.000 0.068 0.000 0.829 34 D CB -0.252 40.619 40.800 0.118 0.000 0.961 34 D HN 0.246 nan 8.370 nan 0.000 0.460 35 L N 0.447 121.577 121.223 -0.154 0.000 2.083 35 L HA -0.131 4.210 4.340 0.001 0.000 0.209 35 L C 2.562 179.389 176.870 -0.072 0.000 1.083 35 L CA 1.093 55.813 54.840 -0.200 0.000 0.752 35 L CB -0.268 41.560 42.059 -0.385 0.000 0.899 35 L HN -0.027 nan 8.230 nan 0.000 0.433 36 R N -0.952 119.540 120.500 -0.013 0.000 2.115 36 R HA -0.194 4.146 4.340 0.001 0.000 0.230 36 R C 2.167 178.559 176.300 0.153 0.000 1.111 36 R CA 1.553 57.684 56.100 0.051 0.000 0.976 36 R CB -0.375 29.958 30.300 0.056 0.000 0.870 36 R HN 0.557 nan 8.270 nan 0.000 0.445 37 W N 1.261 122.533 121.300 -0.046 0.000 2.409 37 W HA -0.116 4.545 4.660 0.001 0.000 0.299 37 W C 1.867 178.390 176.519 0.006 0.000 1.203 37 W CA 1.034 58.364 57.345 -0.025 0.000 1.298 37 W CB -0.015 29.416 29.460 -0.047 0.000 1.127 37 W HN 0.123 nan 8.180 nan 0.000 0.528 38 A N 0.973 123.734 122.820 -0.097 0.000 1.902 38 A HA -0.255 4.065 4.320 0.001 0.000 0.217 38 A C 1.991 179.610 177.584 0.059 0.000 1.181 38 A CA 1.980 53.938 52.037 -0.131 0.000 0.623 38 A CB -1.009 17.850 19.000 -0.236 0.000 0.818 38 A HN 0.351 nan 8.150 nan 0.000 0.443 39 K N -0.879 119.539 120.400 0.030 0.000 2.103 39 K HA -0.239 4.081 4.320 0.001 0.000 0.207 39 K C 2.220 178.828 176.600 0.014 0.000 1.048 39 K CA 1.784 58.102 56.287 0.053 0.000 0.930 39 K CB -0.137 32.378 32.500 0.025 0.000 0.716 39 K HN 0.465 nan 8.250 nan 0.000 0.444 40 Q N 0.622 120.406 119.800 -0.027 0.000 2.226 40 Q HA -0.035 4.305 4.340 0.001 0.000 0.204 40 Q C 0.697 176.598 176.000 -0.165 0.000 0.975 40 Q CA 1.213 56.983 55.803 -0.055 0.000 0.866 40 Q CB 0.202 28.958 28.738 0.030 0.000 0.915 40 Q HN 0.289 nan 8.270 nan 0.000 0.440 41 N N -1.240 117.310 118.700 -0.251 0.000 2.295 41 N HA 0.120 4.860 4.740 0.001 0.000 0.221 41 N C 0.170 175.577 175.510 -0.172 0.000 1.129 41 N CA 0.744 53.646 53.050 -0.246 0.000 0.836 41 N CB 1.139 39.415 38.487 -0.351 0.000 1.040 41 N HN 0.389 nan 8.380 nan 0.000 0.494 42 G N 0.583 109.316 108.800 -0.112 0.000 2.195 42 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 42 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 42 G C -0.031 174.817 174.900 -0.087 0.000 0.984 42 G CA -0.445 44.584 45.100 -0.118 0.000 0.633 42 G HN 0.255 nan 8.290 nan 0.000 0.525 43 F N 0.153 120.140 119.950 0.062 0.000 2.495 43 F HA 0.530 5.057 4.527 0.001 0.000 0.365 43 F C 1.345 177.210 175.800 0.109 0.000 1.090 43 F CA 0.010 58.052 58.000 0.070 0.000 1.235 43 F CB 0.660 39.651 39.000 -0.015 0.000 1.119 43 F HN 0.108 nan 8.300 nan 0.000 0.562 44 Y N 2.427 122.856 120.300 0.216 0.000 2.389 44 Y HA 0.551 5.101 4.550 0.001 0.000 0.292 44 Y C 0.548 176.588 175.900 0.234 0.000 1.117 44 Y CA 0.661 58.867 58.100 0.178 0.000 1.195 44 Y CB 0.233 38.772 38.460 0.132 0.000 1.076 44 Y HN 0.504 nan 8.280 nan 0.000 0.548 45 A N 0.018 123.069 122.820 0.384 0.000 2.609 45 A HA 0.554 4.874 4.320 0.001 0.000 0.291 45 A C -2.069 175.637 177.584 0.203 0.000 1.096 45 A CA -0.626 51.512 52.037 0.169 0.000 0.684 45 A CB 0.648 19.708 19.000 0.100 0.000 1.282 45 A HN 0.213 nan 8.150 nan 0.000 0.412 46 I N 1.320 121.955 120.570 0.109 0.000 2.354 46 I HA 0.586 4.757 4.170 0.001 0.000 0.292 46 I C 0.442 176.607 176.117 0.081 0.000 0.989 46 I CA 0.158 61.535 61.300 0.128 0.000 1.188 46 I CB 1.834 39.970 38.000 0.226 0.000 1.342 46 I HN 0.779 nan 8.210 nan 0.000 0.457 47 T N 4.877 119.446 114.554 0.026 0.000 2.837 47 T HA 0.650 5.001 4.350 0.001 0.000 0.285 47 T C -0.671 173.931 174.700 -0.164 0.000 0.984 47 T CA -0.605 61.454 62.100 -0.068 0.000 1.049 47 T CB 1.438 70.285 68.868 -0.035 0.000 0.947 47 T HN 0.505 nan 8.240 nan 0.000 0.472 48 V N 2.458 122.148 119.914 -0.373 0.000 2.760 48 V HA 0.395 4.516 4.120 0.001 0.000 0.309 48 V C -1.350 174.207 176.094 -0.895 0.000 1.077 48 V CA -0.931 60.972 62.300 -0.662 0.000 0.910 48 V CB 2.155 33.331 31.823 -1.079 0.000 1.008 48 V HN 1.064 nan 8.190 nan 0.000 0.424 49 D N 5.610 125.510 120.400 -0.833 0.000 2.317 49 D HA 0.292 4.933 4.640 0.001 0.000 0.252 49 D C -0.848 174.780 176.300 -1.120 0.000 1.174 49 D CA 0.537 53.908 54.000 -1.049 0.000 0.866 49 D CB 1.047 41.009 40.800 -1.396 0.000 1.127 49 D HN 0.444 nan 8.370 nan 0.000 0.467 50 F N 2.059 121.599 119.950 -0.682 0.000 2.325 50 F HA 0.239 4.767 4.527 0.001 0.000 0.369 50 F C 0.082 175.660 175.800 -0.371 0.000 1.095 50 F CA -1.270 56.507 58.000 -0.371 0.000 1.082 50 F CB 0.711 39.631 39.000 -0.134 0.000 1.289 50 F HN 0.213 nan 8.300 nan 0.000 0.462 51 W N 3.900 125.296 121.300 0.160 0.000 2.251 51 W HA -0.013 4.648 4.660 0.001 0.000 0.327 51 W C 0.921 177.554 176.519 0.190 0.000 1.361 51 W CA -0.613 56.780 57.345 0.080 0.000 1.234 51 W CB 0.360 29.821 29.460 0.002 0.000 1.212 51 W HN 0.641 nan 8.180 nan 0.000 0.557 52 W N 2.871 124.287 121.300 0.193 0.000 2.342 52 W HA -0.130 4.531 4.660 0.001 0.000 0.297 52 W C 1.921 178.513 176.519 0.122 0.000 1.213 52 W CA 2.043 59.461 57.345 0.122 0.000 1.251 52 W CB -0.971 28.514 29.460 0.042 0.000 1.136 52 W HN 0.470 nan 8.180 nan 0.000 0.526 53 G N -0.324 108.578 108.800 0.171 0.000 2.470 53 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 53 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 53 G C 1.216 176.149 174.900 0.054 0.000 1.121 53 G CA 1.266 46.353 45.100 -0.021 0.000 0.766 53 G HN 0.215 nan 8.290 nan 0.000 0.553 54 D N 0.152 120.654 120.400 0.170 0.000 2.269 54 D HA 0.057 4.697 4.640 0.001 0.000 0.220 54 D C 2.690 179.067 176.300 0.128 0.000 0.962 54 D CA 0.431 54.517 54.000 0.142 0.000 0.884 54 D CB -0.147 40.773 40.800 0.200 0.000 1.023 54 D HN 0.275 nan 8.370 nan 0.000 0.484 55 M N -0.109 119.602 119.600 0.185 0.000 2.394 55 M HA -0.021 4.459 4.480 0.001 0.000 0.264 55 M C 0.894 177.273 176.300 0.132 0.000 1.073 55 M CA 1.025 56.377 55.300 0.087 0.000 1.111 55 M CB 0.222 32.915 32.600 0.155 0.000 1.401 55 M HN -0.123 nan 8.290 nan 0.000 0.448 56 E N 0.352 120.690 120.200 0.230 0.000 3.918 56 E HA 0.067 4.417 4.350 0.001 0.000 0.183 56 E C 0.789 177.504 176.600 0.192 0.000 1.021 56 E CA -0.088 56.429 56.400 0.195 0.000 1.431 56 E CB 0.576 30.558 29.700 0.470 0.000 1.140 56 E HN 0.191 nan 8.360 nan 0.000 0.435 57 K N 0.466 120.926 120.400 0.099 0.000 1.969 57 K HA -0.146 4.174 4.320 0.001 0.000 0.216 57 K C 1.260 177.949 176.600 0.148 0.000 1.048 57 K CA 2.284 58.623 56.287 0.088 0.000 0.948 57 K CB 0.026 32.547 32.500 0.035 0.000 0.726 57 K HN 0.185 nan 8.250 nan 0.000 0.442 58 N N -0.701 118.023 118.700 0.041 0.000 2.289 58 N HA -0.025 4.716 4.740 0.001 0.000 0.184 58 N C 0.412 175.842 175.510 -0.133 0.000 1.016 58 N CA 0.784 53.826 53.050 -0.013 0.000 0.872 58 N CB 0.287 38.742 38.487 -0.053 0.000 0.973 58 N HN 0.358 nan 8.380 nan 0.000 0.433 59 G N -0.539 108.046 108.800 -0.359 0.000 2.356 59 G HA2 0.065 4.025 3.960 0.001 0.000 0.294 59 G HA3 0.065 4.025 3.960 0.001 0.000 0.294 59 G C -2.062 172.063 174.900 -1.292 0.000 1.423 59 G CA -0.897 43.605 45.100 -0.997 0.000 0.806 59 G HN -0.041 nan 8.290 nan 0.000 0.527 60 D N 0.686 120.036 120.400 -1.750 0.000 2.472 60 D HA 0.292 4.933 4.640 0.001 0.000 0.248 60 D C 0.989 176.875 176.300 -0.690 0.000 1.174 60 D CA 1.050 54.276 54.000 -1.292 0.000 0.883 60 D CB 0.467 40.716 40.800 -0.918 0.000 1.149 60 D HN 0.450 nan 8.370 nan 0.000 0.488 61 Q N 1.584 120.979 119.800 -0.674 0.000 2.460 61 Q HA -0.256 4.084 4.340 0.001 0.000 0.248 61 Q C -0.506 175.047 176.000 -0.744 0.000 0.847 61 Q CA 0.859 56.202 55.803 -0.767 0.000 1.214 61 Q CB -1.912 26.675 28.738 -0.252 0.000 1.523 61 Q HN 0.771 nan 8.270 nan 0.000 0.602 62 Q N 0.173 119.564 119.800 -0.682 0.000 2.963 62 Q HA 0.379 4.720 4.340 0.001 0.000 0.262 62 Q C -0.284 175.512 176.000 -0.340 0.000 1.318 62 Q CA -0.196 55.376 55.803 -0.385 0.000 1.089 62 Q CB -0.015 28.547 28.738 -0.294 0.000 1.424 62 Q HN 0.159 nan 8.270 nan 0.000 0.560 63 F N 0.764 120.687 119.950 -0.045 0.000 2.410 63 F HA 0.129 4.656 4.527 0.001 0.000 0.334 63 F C 0.900 176.566 175.800 -0.224 0.000 1.134 63 F CA -0.215 57.673 58.000 -0.186 0.000 1.227 63 F CB 0.749 39.673 39.000 -0.127 0.000 1.194 63 F HN 0.219 nan 8.300 nan 0.000 0.571 64 D N 2.003 122.283 120.400 -0.200 0.000 2.472 64 D HA 0.170 4.811 4.640 0.001 0.000 0.248 64 D C -0.615 175.577 176.300 -0.180 0.000 1.271 64 D CA -0.317 53.624 54.000 -0.100 0.000 0.888 64 D CB -0.158 40.634 40.800 -0.013 0.000 1.337 64 D HN 0.311 nan 8.370 nan 0.000 0.526 65 F N 0.911 120.945 119.950 0.141 0.000 2.692 65 F HA 0.059 4.587 4.527 0.001 0.000 0.303 65 F C 2.456 178.262 175.800 0.010 0.000 1.114 65 F CA -0.035 57.997 58.000 0.054 0.000 1.361 65 F CB 0.253 39.240 39.000 -0.022 0.000 1.063 65 F HN 0.227 nan 8.300 nan 0.000 0.550 66 S N -0.027 115.777 115.700 0.174 0.000 2.359 66 S HA -0.353 4.118 4.470 0.001 0.000 0.224 66 S C 2.028 176.691 174.600 0.106 0.000 1.035 66 S CA 1.432 59.706 58.200 0.125 0.000 1.018 66 S CB -1.157 62.116 63.200 0.122 0.000 0.876 66 S HN 0.529 nan 8.310 nan 0.000 0.448 67 Y N 2.915 123.268 120.300 0.089 0.000 2.165 67 Y HA -0.026 4.524 4.550 0.001 0.000 0.286 67 Y C 2.681 178.645 175.900 0.107 0.000 1.155 67 Y CA 1.069 59.261 58.100 0.153 0.000 1.164 67 Y CB -1.048 37.535 38.460 0.205 0.000 0.978 67 Y HN 0.347 nan 8.280 nan 0.000 0.513 68 A N 0.038 122.766 122.820 -0.152 0.000 1.933 68 A HA -0.245 4.075 4.320 0.001 0.000 0.218 68 A C 2.114 179.446 177.584 -0.420 0.000 1.175 68 A CA 1.977 53.658 52.037 -0.594 0.000 0.628 68 A CB -0.670 17.834 19.000 -0.827 0.000 0.814 68 A HN 0.689 nan 8.150 nan 0.000 0.444 69 Q N -1.455 118.158 119.800 -0.312 0.000 2.083 69 Q HA -0.136 4.204 4.340 0.001 0.000 0.198 69 Q C 2.367 178.097 176.000 -0.451 0.000 0.969 69 Q CA 1.333 56.885 55.803 -0.418 0.000 0.838 69 Q CB -0.132 28.552 28.738 -0.091 0.000 0.900 69 Q HN 0.524 nan 8.270 nan 0.000 0.436 70 R N 0.713 121.002 120.500 -0.352 0.000 2.081 70 R HA -0.148 4.192 4.340 0.001 0.000 0.235 70 R C 1.752 177.625 176.300 -0.712 0.000 1.131 70 R CA 1.403 57.191 56.100 -0.521 0.000 0.960 70 R CB -0.800 29.205 30.300 -0.491 0.000 0.856 70 R HN 0.265 nan 8.270 nan 0.000 0.436 71 F N 0.485 120.058 119.950 -0.628 0.000 2.095 71 F HA -0.131 4.397 4.527 0.001 0.000 0.298 71 F C 2.017 177.741 175.800 -0.128 0.000 1.104 71 F CA 1.885 59.745 58.000 -0.233 0.000 1.232 71 F CB -0.559 38.401 39.000 -0.067 0.000 0.987 71 F HN 0.146 nan 8.300 nan 0.000 0.475 72 A N -0.427 122.363 122.820 -0.050 0.000 1.978 72 A HA -0.266 4.054 4.320 0.001 0.000 0.220 72 A C 2.033 179.457 177.584 -0.267 0.000 1.170 72 A CA 1.805 53.715 52.037 -0.213 0.000 0.636 72 A CB -0.888 17.694 19.000 -0.697 0.000 0.810 72 A HN 0.540 nan 8.150 nan 0.000 0.448 73 Q N 0.058 119.658 119.800 -0.332 0.000 2.079 73 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 73 Q C 2.214 178.129 176.000 -0.142 0.000 0.974 73 Q CA 2.127 57.833 55.803 -0.161 0.000 0.840 73 Q CB -0.511 28.124 28.738 -0.173 0.000 0.898 73 Q HN 0.520 nan 8.270 nan 0.000 0.430 74 S N -0.993 114.582 115.700 -0.208 0.000 2.402 74 S HA -0.076 4.394 4.470 0.001 0.000 0.229 74 S C 1.811 176.357 174.600 -0.090 0.000 1.021 74 S CA 0.985 59.140 58.200 -0.075 0.000 0.974 74 S CB -0.177 63.127 63.200 0.172 0.000 0.800 74 S HN 0.248 nan 8.310 nan 0.000 0.484 75 V N 1.749 121.592 119.914 -0.119 0.000 2.307 75 V HA -0.156 3.965 4.120 0.001 0.000 0.245 75 V C 2.389 178.441 176.094 -0.070 0.000 1.045 75 V CA 1.661 63.891 62.300 -0.116 0.000 1.024 75 V CB -0.459 31.344 31.823 -0.033 0.000 0.651 75 V HN 0.418 nan 8.190 nan 0.000 0.449 76 K N 0.070 120.451 120.400 -0.031 0.000 2.057 76 K HA -0.222 4.098 4.320 0.001 0.000 0.207 76 K C 2.055 178.643 176.600 -0.020 0.000 1.049 76 K CA 1.771 58.057 56.287 -0.002 0.000 0.931 76 K CB -0.150 32.381 32.500 0.051 0.000 0.714 76 K HN 0.428 nan 8.250 nan 0.000 0.440 77 N N 0.793 119.473 118.700 -0.032 0.000 2.084 77 N HA -0.154 4.587 4.740 0.001 0.000 0.190 77 N C 1.542 177.030 175.510 -0.036 0.000 1.030 77 N CA 1.579 54.612 53.050 -0.028 0.000 0.849 77 N CB -0.478 37.994 38.487 -0.026 0.000 1.012 77 N HN 0.270 nan 8.380 nan 0.000 0.423 78 A N -0.039 122.742 122.820 -0.067 0.000 2.216 78 A HA 0.272 4.592 4.320 0.001 0.000 0.214 78 A C 1.332 178.879 177.584 -0.062 0.000 1.160 78 A CA 1.020 53.008 52.037 -0.080 0.000 0.725 78 A CB -0.714 18.189 19.000 -0.161 0.000 0.784 78 A HN 0.402 nan 8.150 nan 0.000 0.472 79 G N -1.656 107.112 108.800 -0.053 0.000 2.225 79 G HA2 -0.211 3.749 3.960 0.001 0.000 0.264 79 G HA3 -0.211 3.749 3.960 0.001 0.000 0.264 79 G C 0.010 174.873 174.900 -0.063 0.000 1.060 79 G CA 0.705 45.780 45.100 -0.043 0.000 0.833 79 G HN 0.301 nan 8.290 nan 0.000 0.498 80 M N -1.332 118.219 119.600 -0.082 0.000 2.821 80 M HA 0.590 5.071 4.480 0.001 0.000 0.294 80 M C 0.401 176.630 176.300 -0.117 0.000 1.195 80 M CA -0.439 54.794 55.300 -0.112 0.000 0.784 80 M CB 1.791 34.326 32.600 -0.108 0.000 1.755 80 M HN 0.176 nan 8.290 nan 0.000 0.477 81 K N 0.983 121.283 120.400 -0.167 0.000 2.352 81 K HA 0.817 5.137 4.320 0.001 0.000 0.240 81 K C -0.922 175.650 176.600 -0.047 0.000 1.017 81 K CA -0.791 55.413 56.287 -0.138 0.000 0.851 81 K CB 2.826 35.153 32.500 -0.290 0.000 1.261 81 K HN 0.733 nan 8.250 nan 0.000 0.451 82 M N -0.686 118.916 119.600 0.004 0.000 2.631 82 M HA 0.590 5.071 4.480 0.001 0.000 0.288 82 M C -1.339 174.939 176.300 -0.037 0.000 1.260 82 M CA -0.920 54.411 55.300 0.052 0.000 0.842 82 M CB 1.807 34.530 32.600 0.205 0.000 1.743 82 M HN 0.482 nan 8.290 nan 0.000 0.461 83 I N 2.884 123.403 120.570 -0.085 0.000 2.521 83 I HA 0.393 4.564 4.170 0.001 0.000 0.277 83 I C -2.441 173.578 176.117 -0.163 0.000 1.054 83 I CA -1.746 59.447 61.300 -0.179 0.000 1.117 83 I CB 1.789 39.625 38.000 -0.273 0.000 1.217 83 I HN 0.470 nan 8.210 nan 0.000 0.469 84 P HA 0.293 nan 4.420 nan 0.000 0.274 84 P C -0.643 176.504 177.300 -0.255 0.000 1.231 84 P CA -0.058 62.928 63.100 -0.189 0.000 0.790 84 P CB 1.636 33.459 31.700 0.205 0.000 0.951 85 I N 3.210 123.566 120.570 -0.356 0.000 2.382 85 I HA 0.233 4.403 4.170 0.001 0.000 0.286 85 I C 0.558 176.463 176.117 -0.355 0.000 1.002 85 I CA -1.047 60.078 61.300 -0.292 0.000 1.135 85 I CB 1.387 39.207 38.000 -0.300 0.000 1.288 85 I HN 0.094 nan 8.210 nan 0.000 0.448 86 I N 5.086 125.444 120.570 -0.353 0.000 2.349 86 I HA 0.037 4.207 4.170 0.001 0.000 0.302 86 I C 0.565 176.554 176.117 -0.214 0.000 1.180 86 I CA 0.400 61.492 61.300 -0.347 0.000 1.405 86 I CB -0.729 37.066 38.000 -0.341 0.000 1.474 86 I HN 0.479 nan 8.210 nan 0.000 0.632 87 S N 4.200 119.746 115.700 -0.257 0.000 3.065 87 S HA 0.071 4.541 4.470 0.001 0.000 0.311 87 S C 1.395 175.980 174.600 -0.025 0.000 1.204 87 S CA -0.430 57.622 58.200 -0.247 0.000 1.040 87 S CB -0.368 62.351 63.200 -0.801 0.000 1.436 87 S HN 0.700 nan 8.310 nan 0.000 0.532 88 T N 0.265 114.847 114.554 0.047 0.000 3.473 88 T HA 0.071 4.422 4.350 0.001 0.000 0.247 88 T C 0.362 175.321 174.700 0.431 0.000 1.010 88 T CA -0.430 61.754 62.100 0.141 0.000 0.940 88 T CB -0.704 67.903 68.868 -0.435 0.000 1.068 88 T HN 0.754 nan 8.240 nan 0.000 0.604 89 H N -1.326 117.966 119.070 0.371 0.000 2.865 89 H HA 0.494 5.050 4.556 0.001 0.000 0.372 89 H C -0.958 174.596 175.328 0.377 0.000 1.173 89 H CA -1.103 55.157 56.048 0.354 0.000 1.147 89 H CB 1.407 31.340 29.762 0.285 0.000 1.805 89 H HN 0.215 nan 8.280 nan 0.000 0.553 90 Q N 1.072 121.060 119.800 0.312 0.000 2.327 90 Q HA 0.258 4.599 4.340 0.001 0.000 0.254 90 Q C -0.904 175.071 176.000 -0.041 0.000 0.952 90 Q CA -0.478 55.378 55.803 0.089 0.000 0.884 90 Q CB 0.855 29.646 28.738 0.089 0.000 1.224 90 Q HN 0.588 nan 8.270 nan 0.000 0.422 91 c N 3.834 122.146 118.600 -0.480 0.000 2.307 91 c HA 0.858 5.428 4.570 0.001 0.000 0.340 91 c C 0.134 174.016 174.090 -0.346 0.000 1.275 91 c CA 1.076 56.992 56.329 -0.688 0.000 1.811 91 c CB -0.769 40.788 42.510 -1.589 0.000 2.372 91 c HN 0.980 nan 8.230 nan 0.000 0.531 92 G N 3.655 112.352 108.800 -0.172 0.000 2.697 92 G HA2 0.467 4.428 3.960 0.001 0.000 0.684 92 G HA3 0.467 4.428 3.960 0.001 0.000 0.684 92 G C 0.430 175.301 174.900 -0.049 0.000 1.274 92 G CA 0.210 45.244 45.100 -0.111 0.000 0.806 92 G HN 2.308 nan 8.290 nan 0.000 0.644 93 G N 0.223 109.004 108.800 -0.032 0.000 2.213 93 G HA2 -0.230 3.731 3.960 0.001 0.000 0.236 93 G HA3 -0.230 3.731 3.960 0.001 0.000 0.236 93 G C 0.306 175.207 174.900 0.002 0.000 0.991 93 G CA 0.838 45.929 45.100 -0.015 0.000 0.629 93 G HN 1.316 nan 8.290 nan 0.000 0.517 94 N N -0.715 117.994 118.700 0.015 0.000 2.477 94 N HA 0.541 5.282 4.740 0.001 0.000 0.284 94 N C 0.231 175.762 175.510 0.034 0.000 1.182 94 N CA -0.556 52.513 53.050 0.032 0.000 0.949 94 N CB 1.957 40.475 38.487 0.052 0.000 1.204 94 N HN 0.078 nan 8.380 nan 0.000 0.526 95 V N 1.690 121.632 119.914 0.046 0.000 2.486 95 V HA 0.134 4.254 4.120 0.001 0.000 0.290 95 V C 1.319 177.430 176.094 0.028 0.000 0.991 95 V CA 1.189 63.506 62.300 0.029 0.000 1.142 95 V CB -0.479 31.357 31.823 0.022 0.000 0.926 95 V HN 1.052 nan 8.190 nan 0.000 0.472 96 G N 3.911 112.721 108.800 0.017 0.000 2.132 96 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 96 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 96 G C -0.179 174.737 174.900 0.026 0.000 0.989 96 G CA -0.088 45.025 45.100 0.022 0.000 0.676 96 G HN 0.699 nan 8.290 nan 0.000 0.522 97 D N 1.059 121.469 120.400 0.017 0.000 2.374 97 D HA 0.419 5.059 4.640 0.001 0.000 0.240 97 D C -0.164 176.122 176.300 -0.022 0.000 1.229 97 D CA 0.016 54.019 54.000 0.004 0.000 0.895 97 D CB 1.149 41.944 40.800 -0.008 0.000 1.046 97 D HN 0.224 nan 8.370 nan 0.000 0.498 98 D N 2.333 122.723 120.400 -0.017 0.000 2.557 98 D HA 0.255 4.896 4.640 0.001 0.000 0.236 98 D C -0.752 175.511 176.300 -0.062 0.000 1.154 98 D CA -0.417 53.565 54.000 -0.031 0.000 0.985 98 D CB -0.384 40.410 40.800 -0.009 0.000 1.010 98 D HN 0.412 nan 8.370 nan 0.000 0.516 99 c N 0.945 119.482 118.600 -0.104 0.000 3.167 99 c HA 0.686 5.256 4.570 0.001 0.000 0.348 99 c C -1.236 172.735 174.090 -0.198 0.000 1.394 99 c CA -1.207 55.019 56.329 -0.173 0.000 1.204 99 c CB 1.005 43.361 42.510 -0.257 0.000 1.467 99 c HN 0.416 nan 8.230 nan 0.000 0.446 100 N N -0.250 118.301 118.700 -0.250 0.000 2.839 100 N HA 0.496 5.236 4.740 0.001 0.000 0.230 100 N C -1.706 173.644 175.510 -0.267 0.000 1.388 100 N CA -0.146 52.771 53.050 -0.221 0.000 0.747 100 N CB 1.121 39.521 38.487 -0.144 0.000 1.411 100 N HN 0.877 nan 8.380 nan 0.000 0.556 101 V N 4.151 123.832 119.914 -0.388 0.000 2.380 101 V HA 0.503 4.624 4.120 0.001 0.000 0.272 101 V C -2.059 173.868 176.094 -0.277 0.000 1.011 101 V CA -1.150 60.921 62.300 -0.381 0.000 0.826 101 V CB 1.253 32.692 31.823 -0.641 0.000 1.040 101 V HN 0.412 nan 8.190 nan 0.000 0.441 102 P HA 0.361 nan 4.420 nan 0.000 0.276 102 P C 0.207 177.458 177.300 -0.081 0.000 1.252 102 P CA -0.322 62.734 63.100 -0.073 0.000 0.802 102 P CB 1.468 33.145 31.700 -0.038 0.000 1.035 103 I N -2.142 118.394 120.570 -0.057 0.000 2.938 103 I HA 0.289 4.460 4.170 0.001 0.000 0.285 103 I C -2.328 173.500 176.117 -0.482 0.000 1.182 103 I CA -2.500 58.635 61.300 -0.274 0.000 1.388 103 I CB -1.046 36.791 38.000 -0.271 0.000 1.390 103 I HN 0.098 nan 8.210 nan 0.000 0.600 104 P HA -0.035 nan 4.420 nan 0.000 0.260 104 P C 0.507 177.313 177.300 -0.823 0.000 1.172 104 P CA 0.281 62.876 63.100 -0.842 0.000 0.760 104 P CB 0.629 31.574 31.700 -1.258 0.000 0.773 105 S N 3.470 118.948 115.700 -0.370 0.000 2.447 105 S HA -0.130 4.341 4.470 0.001 0.000 0.233 105 S C 1.595 176.120 174.600 -0.124 0.000 1.006 105 S CA 0.286 58.425 58.200 -0.101 0.000 0.957 105 S CB -0.972 62.252 63.200 0.040 0.000 0.773 105 S HN 0.681 nan 8.310 nan 0.000 0.507 106 W N 1.666 122.898 121.300 -0.113 0.000 2.465 106 W HA 0.084 4.744 4.660 0.001 0.000 0.268 106 W C 1.268 177.703 176.519 -0.140 0.000 1.242 106 W CA 0.427 57.715 57.345 -0.094 0.000 1.248 106 W CB -1.044 28.352 29.460 -0.106 0.000 1.118 106 W HN 0.145 nan 8.180 nan 0.000 0.587 107 V N 1.132 120.407 119.914 -1.065 0.000 2.332 107 V HA -0.314 3.807 4.120 0.001 0.000 0.248 107 V C 2.130 177.902 176.094 -0.538 0.000 1.055 107 V CA 2.455 64.144 62.300 -1.018 0.000 1.038 107 V CB -1.152 29.782 31.823 -1.482 0.000 0.651 107 V HN 0.208 nan 8.190 nan 0.000 0.450 108 W N 0.536 121.714 121.300 -0.203 0.000 2.392 108 W HA -0.099 4.561 4.660 0.001 0.000 0.279 108 W C 2.105 178.613 176.519 -0.017 0.000 1.225 108 W CA 0.976 58.271 57.345 -0.082 0.000 1.233 108 W CB -0.741 28.669 29.460 -0.085 0.000 1.122 108 W HN 0.321 nan 8.180 nan 0.000 0.561 109 N N 0.077 118.880 118.700 0.172 0.000 2.521 109 N HA -0.114 4.627 4.740 0.001 0.000 0.188 109 N C 1.554 177.136 175.510 0.121 0.000 1.146 109 N CA 0.286 53.425 53.050 0.149 0.000 0.893 109 N CB -0.096 38.480 38.487 0.148 0.000 0.975 109 N HN 0.173 nan 8.380 nan 0.000 0.451 110 Q N 0.419 120.279 119.800 0.101 0.000 2.311 110 Q HA 0.080 4.420 4.340 0.001 0.000 0.203 110 Q C 0.148 176.180 176.000 0.055 0.000 0.954 110 Q CA 1.043 56.897 55.803 0.085 0.000 0.885 110 Q CB 0.321 29.101 28.738 0.071 0.000 0.963 110 Q HN 0.202 nan 8.270 nan 0.000 0.471 111 K N -0.020 120.415 120.400 0.059 0.000 2.318 111 K HA 0.277 4.598 4.320 0.001 0.000 0.249 111 K C 0.848 177.484 176.600 0.060 0.000 0.942 111 K CA -0.217 56.090 56.287 0.033 0.000 0.808 111 K CB 1.958 34.449 32.500 -0.015 0.000 1.189 111 K HN -0.056 nan 8.250 nan 0.000 0.428 112 S N -0.344 115.380 115.700 0.041 0.000 2.404 112 S HA -0.063 4.407 4.470 0.001 0.000 0.223 112 S C 0.676 175.312 174.600 0.060 0.000 1.040 112 S CA 0.375 58.607 58.200 0.054 0.000 0.957 112 S CB -0.342 62.885 63.200 0.045 0.000 0.826 112 S HN 0.692 nan 8.310 nan 0.000 0.491 113 D N 2.815 123.234 120.400 0.031 0.000 2.348 113 D HA 0.150 4.790 4.640 0.001 0.000 0.272 113 D C -0.150 176.153 176.300 0.004 0.000 1.237 113 D CA -0.154 53.862 54.000 0.027 0.000 1.042 113 D CB -0.083 40.725 40.800 0.013 0.000 1.117 113 D HN 0.307 nan 8.370 nan 0.000 0.548 114 D N -2.170 118.190 120.400 -0.067 0.000 2.525 114 D HA 0.033 4.673 4.640 0.001 0.000 0.229 114 D C 0.931 176.930 176.300 -0.502 0.000 1.202 114 D CA -0.215 53.593 54.000 -0.321 0.000 0.828 114 D CB -0.394 40.232 40.800 -0.290 0.000 1.008 114 D HN 0.239 nan 8.370 nan 0.000 0.493 115 S N -0.062 115.363 115.700 -0.458 0.000 2.423 115 S HA -0.101 4.370 4.470 0.001 0.000 0.231 115 S C 1.872 176.178 174.600 -0.489 0.000 1.014 115 S CA 0.299 58.027 58.200 -0.788 0.000 0.965 115 S CB -0.577 61.755 63.200 -1.447 0.000 0.785 115 S HN 0.330 nan 8.310 nan 0.000 0.495 116 L N 0.091 121.149 121.223 -0.275 0.000 2.179 116 L HA 0.153 4.493 4.340 0.001 0.000 0.208 116 L C 1.311 178.235 176.870 0.090 0.000 1.096 116 L CA 0.438 55.260 54.840 -0.031 0.000 0.779 116 L CB -0.552 41.635 42.059 0.213 0.000 0.922 116 L HN 0.520 nan 8.230 nan 0.000 0.443 117 Y N -2.487 117.839 120.300 0.043 0.000 2.618 117 Y HA 0.663 5.213 4.550 0.001 0.000 0.326 117 Y C -0.373 175.425 175.900 -0.169 0.000 1.168 117 Y CA -2.065 56.005 58.100 -0.050 0.000 1.269 117 Y CB 0.203 38.625 38.460 -0.064 0.000 1.388 117 Y HN -0.302 nan 8.280 nan 0.000 0.528 118 F N 0.326 120.485 119.950 0.350 0.000 2.483 118 F HA 0.627 5.155 4.527 0.001 0.000 0.329 118 F C -0.035 175.960 175.800 0.325 0.000 1.064 118 F CA -0.989 57.175 58.000 0.274 0.000 0.986 118 F CB 1.935 41.085 39.000 0.250 0.000 1.218 118 F HN 0.395 nan 8.300 nan 0.000 0.484 119 K N 0.986 121.686 120.400 0.499 0.000 2.553 119 K HA 0.408 4.729 4.320 0.001 0.000 0.250 119 K C -0.675 176.165 176.600 0.399 0.000 0.953 119 K CA -0.515 56.006 56.287 0.390 0.000 0.800 119 K CB 1.665 34.378 32.500 0.354 0.000 1.243 119 K HN 0.820 nan 8.250 nan 0.000 0.435 120 S N 2.131 117.990 115.700 0.264 0.000 2.640 120 S HA 0.121 4.591 4.470 0.001 0.000 0.262 120 S C 0.957 175.508 174.600 -0.081 0.000 1.232 120 S CA -0.238 58.073 58.200 0.186 0.000 0.988 120 S CB 0.830 64.079 63.200 0.083 0.000 1.034 120 S HN 0.719 nan 8.310 nan 0.000 0.569 121 E N 0.408 120.374 120.200 -0.389 0.000 2.118 121 E HA -0.121 4.230 4.350 0.001 0.000 0.195 121 E C 1.765 178.100 176.600 -0.442 0.000 0.992 121 E CA 1.652 57.502 56.400 -0.917 0.000 0.804 121 E CB -0.513 28.885 29.700 -0.503 0.000 0.741 121 E HN 0.911 nan 8.360 nan 0.000 0.458 122 T N -3.115 111.321 114.554 -0.197 0.000 3.107 122 T HA 0.313 4.663 4.350 0.001 0.000 0.249 122 T C 1.353 176.027 174.700 -0.042 0.000 1.096 122 T CA 0.263 62.304 62.100 -0.098 0.000 1.012 122 T CB 0.697 69.532 68.868 -0.054 0.000 0.977 122 T HN 0.287 nan 8.240 nan 0.000 0.527 123 G N 1.007 109.796 108.800 -0.018 0.000 2.141 123 G HA2 -0.222 3.739 3.960 0.001 0.000 0.231 123 G HA3 -0.222 3.739 3.960 0.001 0.000 0.231 123 G C 0.078 175.018 174.900 0.066 0.000 0.984 123 G CA -0.078 45.050 45.100 0.047 0.000 0.660 123 G HN 0.672 nan 8.290 nan 0.000 0.525 124 T N 1.081 115.671 114.554 0.061 0.000 2.814 124 T HA 0.465 4.816 4.350 0.001 0.000 0.297 124 T C 0.606 175.372 174.700 0.110 0.000 0.956 124 T CA -0.133 62.004 62.100 0.061 0.000 1.123 124 T CB 2.289 71.184 68.868 0.045 0.000 0.902 124 T HN 0.364 nan 8.240 nan 0.000 0.528 125 V N 5.107 125.067 119.914 0.076 0.000 2.465 125 V HA 0.322 4.443 4.120 0.001 0.000 0.279 125 V C 0.456 176.594 176.094 0.074 0.000 1.045 125 V CA -0.753 61.606 62.300 0.099 0.000 0.938 125 V CB 1.249 33.036 31.823 -0.060 0.000 0.986 125 V HN 0.796 nan 8.190 nan 0.000 0.467 126 N N 4.084 122.905 118.700 0.202 0.000 2.342 126 N HA 0.435 5.176 4.740 0.001 0.000 0.293 126 N C -0.448 175.210 175.510 0.247 0.000 1.026 126 N CA -0.543 52.627 53.050 0.199 0.000 0.857 126 N CB 1.961 40.594 38.487 0.244 0.000 1.256 126 N HN 0.619 nan 8.380 nan 0.000 0.484 127 K N 2.263 122.725 120.400 0.104 0.000 2.706 127 K HA 0.183 4.504 4.320 0.001 0.000 0.203 127 K C 0.343 177.127 176.600 0.307 0.000 1.102 127 K CA -0.093 56.240 56.287 0.077 0.000 1.058 127 K CB 0.902 33.083 32.500 -0.531 0.000 0.779 127 K HN 0.549 nan 8.250 nan 0.000 0.483 128 E N 0.500 120.879 120.200 0.298 0.000 2.150 128 E HA -0.075 4.276 4.350 0.001 0.000 0.193 128 E C 0.648 177.477 176.600 0.382 0.000 0.985 128 E CA 0.900 57.467 56.400 0.278 0.000 0.814 128 E CB 0.399 30.220 29.700 0.202 0.000 0.752 128 E HN 0.057 nan 8.360 nan 0.000 0.466 129 T N -1.123 113.716 114.554 0.476 0.000 2.792 129 T HA 0.376 4.727 4.350 0.001 0.000 0.303 129 T C -1.475 173.496 174.700 0.452 0.000 1.310 129 T CA -0.780 61.598 62.100 0.464 0.000 1.007 129 T CB 0.823 69.947 68.868 0.425 0.000 1.335 129 T HN -0.081 nan 8.240 nan 0.000 0.504 130 L N 3.311 124.714 121.223 0.300 0.000 2.380 130 L HA 0.360 4.701 4.340 0.001 0.000 0.273 130 L C 0.924 177.743 176.870 -0.085 0.000 1.138 130 L CA -0.699 54.197 54.840 0.093 0.000 0.832 130 L CB 0.474 42.555 42.059 0.036 0.000 1.124 130 L HN 0.619 nan 8.230 nan 0.000 0.454 131 N N 4.744 123.226 118.700 -0.363 0.000 2.452 131 N HA 0.032 4.772 4.740 0.001 0.000 0.266 131 N C -1.801 173.513 175.510 -0.326 0.000 1.209 131 N CA -1.301 51.358 53.050 -0.652 0.000 0.929 131 N CB 1.421 39.477 38.487 -0.719 0.000 1.063 131 N HN 0.280 nan 8.380 nan 0.000 0.472 132 P HA -0.120 nan 4.420 nan 0.000 0.220 132 P C 1.437 178.635 177.300 -0.170 0.000 1.144 132 P CA 0.900 63.745 63.100 -0.425 0.000 0.800 132 P CB 0.291 31.635 31.700 -0.593 0.000 0.772 133 L N -1.149 120.035 121.223 -0.065 0.000 2.083 133 L HA -0.120 4.220 4.340 0.001 0.000 0.209 133 L C 1.624 178.618 176.870 0.208 0.000 1.083 133 L CA 0.968 55.900 54.840 0.153 0.000 0.752 133 L CB -0.914 41.372 42.059 0.379 0.000 0.899 133 L HN -0.083 nan 8.230 nan 0.000 0.433 134 A N -0.242 122.585 122.820 0.012 0.000 3.029 134 A HA 0.133 4.453 4.320 0.001 0.000 0.251 134 A C 1.757 179.301 177.584 -0.066 0.000 1.749 134 A CA 0.426 52.412 52.037 -0.085 0.000 1.386 134 A CB -0.533 18.339 19.000 -0.214 0.000 1.043 134 A HN 0.451 nan 8.150 nan 0.000 0.638 135 S N 0.872 116.570 115.700 -0.003 0.000 2.400 135 S HA -0.239 4.231 4.470 0.001 0.000 0.232 135 S C 1.497 176.074 174.600 -0.038 0.000 1.025 135 S CA 1.329 59.516 58.200 -0.022 0.000 0.993 135 S CB -0.357 62.858 63.200 0.025 0.000 0.808 135 S HN 0.773 nan 8.310 nan 0.000 0.478 136 D N 2.168 122.561 120.400 -0.012 0.000 2.097 136 D HA -0.099 4.542 4.640 0.001 0.000 0.195 136 D C 1.996 178.279 176.300 -0.027 0.000 0.989 136 D CA 1.210 55.205 54.000 -0.008 0.000 0.827 136 D CB -0.949 39.859 40.800 0.013 0.000 0.966 136 D HN 0.427 nan 8.370 nan 0.000 0.456 137 V N 1.073 120.959 119.914 -0.048 0.000 2.358 137 V HA -0.171 3.949 4.120 0.001 0.000 0.246 137 V C 2.808 178.860 176.094 -0.070 0.000 1.047 137 V CA 1.111 63.388 62.300 -0.038 0.000 1.035 137 V CB -0.451 31.334 31.823 -0.063 0.000 0.658 137 V HN 0.172 nan 8.190 nan 0.000 0.452 138 I N -0.198 120.269 120.570 -0.173 0.000 2.226 138 I HA -0.259 3.911 4.170 0.001 0.000 0.245 138 I C 2.764 178.693 176.117 -0.314 0.000 1.100 138 I CA 1.755 62.814 61.300 -0.402 0.000 1.374 138 I CB -0.384 37.312 38.000 -0.506 0.000 1.057 138 I HN 0.245 nan 8.210 nan 0.000 0.413 139 R N 1.458 121.861 120.500 -0.162 0.000 2.073 139 R HA -0.238 4.103 4.340 0.001 0.000 0.234 139 R C 2.351 178.623 176.300 -0.047 0.000 1.134 139 R CA 1.854 57.899 56.100 -0.092 0.000 0.952 139 R CB -0.149 30.125 30.300 -0.044 0.000 0.850 139 R HN 0.222 nan 8.270 nan 0.000 0.433 140 K N 0.128 120.520 120.400 -0.013 0.000 1.985 140 K HA -0.158 4.162 4.320 0.001 0.000 0.210 140 K C 1.845 178.490 176.600 0.075 0.000 1.047 140 K CA 1.721 58.031 56.287 0.039 0.000 0.932 140 K CB -0.013 32.525 32.500 0.063 0.000 0.716 140 K HN 0.131 nan 8.250 nan 0.000 0.439 141 E N -0.014 120.253 120.200 0.112 0.000 2.077 141 E HA -0.188 4.162 4.350 0.001 0.000 0.193 141 E C 2.184 178.817 176.600 0.055 0.000 0.989 141 E CA 1.282 57.803 56.400 0.201 0.000 0.800 141 E CB -0.400 29.505 29.700 0.342 0.000 0.746 141 E HN 0.426 nan 8.360 nan 0.000 0.452 142 Y N 0.828 120.896 120.300 -0.387 0.000 2.220 142 Y HA 0.007 4.558 4.550 0.001 0.000 0.291 142 Y C 2.610 178.058 175.900 -0.752 0.000 1.129 142 Y CA 0.801 58.432 58.100 -0.781 0.000 1.161 142 Y CB -1.173 36.801 38.460 -0.809 0.000 0.997 142 Y HN 0.085 nan 8.280 nan 0.000 0.522 143 G N -0.233 108.447 108.800 -0.200 0.000 2.446 143 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 143 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 143 G C 1.571 176.439 174.900 -0.053 0.000 1.168 143 G CA 1.100 46.136 45.100 -0.107 0.000 0.771 143 G HN 0.412 nan 8.290 nan 0.000 0.551 144 E N -0.444 119.769 120.200 0.021 0.000 2.072 144 E HA -0.072 4.279 4.350 0.001 0.000 0.191 144 E C 2.390 179.083 176.600 0.155 0.000 0.985 144 E CA 0.766 57.250 56.400 0.141 0.000 0.801 144 E CB -0.158 29.700 29.700 0.264 0.000 0.750 144 E HN 0.353 nan 8.360 nan 0.000 0.452 145 L N 0.080 121.361 121.223 0.096 0.000 2.093 145 L HA -0.144 4.197 4.340 0.001 0.000 0.208 145 L C 1.893 178.830 176.870 0.112 0.000 1.085 145 L CA 1.579 56.481 54.840 0.103 0.000 0.755 145 L CB -0.354 41.654 42.059 -0.086 0.000 0.904 145 L HN 0.201 nan 8.230 nan 0.000 0.435 146 Y N -1.054 119.203 120.300 -0.071 0.000 2.200 146 Y HA -0.216 4.334 4.550 0.001 0.000 0.290 146 Y C 2.445 178.168 175.900 -0.295 0.000 1.137 146 Y CA 0.917 58.933 58.100 -0.141 0.000 1.163 146 Y CB -0.489 37.833 38.460 -0.231 0.000 0.988 146 Y HN 0.178 nan 8.280 nan 0.000 0.518 147 T N 0.189 114.700 114.554 -0.072 0.000 2.708 147 T HA -0.218 4.133 4.350 0.001 0.000 0.266 147 T C 2.132 176.748 174.700 -0.141 0.000 1.037 147 T CA 1.241 63.262 62.100 -0.130 0.000 1.146 147 T CB -0.508 68.322 68.868 -0.063 0.000 0.865 147 T HN 0.449 nan 8.240 nan 0.000 0.435 148 A N 0.837 123.551 122.820 -0.177 0.000 1.933 148 A HA -0.021 4.300 4.320 0.001 0.000 0.218 148 A C 2.022 179.251 177.584 -0.592 0.000 1.175 148 A CA 1.301 53.118 52.037 -0.367 0.000 0.628 148 A CB -0.952 17.587 19.000 -0.768 0.000 0.814 148 A HN 0.492 nan 8.150 nan 0.000 0.444 149 F N 0.896 120.484 119.950 -0.603 0.000 2.186 149 F HA -0.024 4.503 4.527 0.001 0.000 0.299 149 F C 2.491 178.127 175.800 -0.272 0.000 1.090 149 F CA 1.043 58.645 58.000 -0.664 0.000 1.307 149 F CB -0.325 38.592 39.000 -0.138 0.000 1.019 149 F HN 0.251 nan 8.300 nan 0.000 0.489 150 A N 0.447 123.294 122.820 0.045 0.000 1.877 150 A HA -0.101 4.220 4.320 0.001 0.000 0.216 150 A C 2.426 180.065 177.584 0.092 0.000 1.186 150 A CA 1.893 54.085 52.037 0.259 0.000 0.620 150 A CB -1.585 17.504 19.000 0.149 0.000 0.822 150 A HN 0.486 nan 8.150 nan 0.000 0.443 151 A N -0.220 122.536 122.820 -0.106 0.000 1.877 151 A HA 0.154 4.475 4.320 0.001 0.000 0.216 151 A C 2.492 179.966 177.584 -0.184 0.000 1.186 151 A CA 2.160 54.116 52.037 -0.135 0.000 0.620 151 A CB -1.010 17.909 19.000 -0.136 0.000 0.822 151 A HN 1.108 nan 8.150 nan 0.000 0.443 152 A N -1.502 121.108 122.820 -0.350 0.000 2.015 152 A HA 0.009 4.330 4.320 0.001 0.000 0.219 152 A C 1.935 179.386 177.584 -0.222 0.000 1.163 152 A CA 1.684 53.516 52.037 -0.342 0.000 0.646 152 A CB -0.307 18.304 19.000 -0.648 0.000 0.806 152 A HN 0.415 nan 8.150 nan 0.000 0.448 153 M N -0.945 118.493 119.600 -0.271 0.000 2.428 153 M HA 0.129 4.610 4.480 0.001 0.000 0.239 153 M C 1.605 178.029 176.300 0.207 0.000 1.121 153 M CA 0.490 55.779 55.300 -0.018 0.000 1.019 153 M CB -0.663 31.729 32.600 -0.348 0.000 1.485 153 M HN 0.521 nan 8.290 nan 0.000 0.484 154 K N 1.511 121.943 120.400 0.053 0.000 2.089 154 K HA -0.175 4.145 4.320 0.001 0.000 0.210 154 K C -1.006 175.477 176.600 -0.196 0.000 1.048 154 K CA 1.641 57.842 56.287 -0.143 0.000 0.926 154 K CB -0.677 31.701 32.500 -0.203 0.000 0.714 154 K HN 0.138 nan 8.250 nan 0.000 0.448 155 P HA -0.120 nan 4.420 nan 0.000 0.222 155 P C -0.135 176.821 177.300 -0.572 0.000 1.147 155 P CA 1.141 63.927 63.100 -0.522 0.000 0.790 155 P CB 0.078 31.296 31.700 -0.804 0.000 0.780 156 Y N -0.779 119.510 120.300 -0.019 0.000 2.658 156 Y HA 0.203 4.754 4.550 0.001 0.000 0.276 156 Y C 1.895 177.840 175.900 0.076 0.000 1.167 156 Y CA -0.594 57.514 58.100 0.013 0.000 1.230 156 Y CB -0.623 37.840 38.460 0.005 0.000 1.144 156 Y HN -0.028 nan 8.280 nan 0.000 0.529 157 K N 0.629 121.127 120.400 0.163 0.000 2.218 157 K HA -0.235 4.086 4.320 0.001 0.000 0.205 157 K C 1.020 177.719 176.600 0.166 0.000 1.046 157 K CA 2.136 58.560 56.287 0.228 0.000 0.933 157 K CB -0.328 32.141 32.500 -0.052 0.000 0.728 157 K HN 0.419 nan 8.250 nan 0.000 0.454 158 D N 1.693 122.148 120.400 0.092 0.000 2.264 158 D HA -0.127 4.514 4.640 0.001 0.000 0.208 158 D C 1.811 178.154 176.300 0.072 0.000 0.966 158 D CA 1.479 55.519 54.000 0.066 0.000 0.864 158 D CB -0.066 40.753 40.800 0.031 0.000 0.933 158 D HN 0.373 nan 8.370 nan 0.000 0.499 159 V N -1.845 118.130 119.914 0.100 0.000 3.542 159 V HA 0.307 4.428 4.120 0.001 0.000 0.296 159 V C 0.869 177.000 176.094 0.061 0.000 1.364 159 V CA -0.561 61.779 62.300 0.066 0.000 1.118 159 V CB -0.603 31.265 31.823 0.074 0.000 0.972 159 V HN -0.027 nan 8.190 nan 0.000 0.430 160 I N 1.650 122.273 120.570 0.089 0.000 2.297 160 I HA 0.542 4.712 4.170 0.001 0.000 0.291 160 I C 1.365 177.495 176.117 0.021 0.000 1.033 160 I CA 0.048 61.373 61.300 0.042 0.000 1.253 160 I CB 1.558 39.580 38.000 0.036 0.000 1.396 160 I HN 0.190 nan 8.210 nan 0.000 0.476 161 A N 6.319 129.129 122.820 -0.016 0.000 2.030 161 A HA 0.134 4.455 4.320 0.001 0.000 0.215 161 A C 0.825 178.367 177.584 -0.071 0.000 1.164 161 A CA 0.858 52.909 52.037 0.025 0.000 0.697 161 A CB 0.292 19.374 19.000 0.137 0.000 0.827 161 A HN 0.732 nan 8.150 nan 0.000 0.457 162 K N -1.426 118.857 120.400 -0.194 0.000 2.685 162 K HA 0.552 4.872 4.320 0.001 0.000 0.290 162 K C -2.278 174.060 176.600 -0.435 0.000 1.018 162 K CA -0.672 55.423 56.287 -0.321 0.000 0.860 162 K CB 0.799 33.057 32.500 -0.404 0.000 1.498 162 K HN 0.101 nan 8.250 nan 0.000 0.390 163 I N 2.582 122.829 120.570 -0.537 0.000 2.498 163 I HA 0.359 4.529 4.170 0.001 0.000 0.290 163 I C -1.202 174.578 176.117 -0.561 0.000 1.032 163 I CA -0.779 60.163 61.300 -0.595 0.000 1.073 163 I CB 1.676 39.164 38.000 -0.855 0.000 1.251 163 I HN 0.511 nan 8.210 nan 0.000 0.426 164 Y N 5.723 125.811 120.300 -0.354 0.000 2.387 164 Y HA 0.603 5.154 4.550 0.001 0.000 0.336 164 Y C -0.159 175.565 175.900 -0.293 0.000 1.067 164 Y CA -0.806 57.138 58.100 -0.261 0.000 1.114 164 Y CB 1.749 40.091 38.460 -0.198 0.000 1.208 164 Y HN 0.278 nan 8.280 nan 0.000 0.458 165 L N 1.701 122.918 121.223 -0.009 0.000 2.334 165 L HA 0.494 4.834 4.340 0.001 0.000 0.270 165 L C -0.064 176.827 176.870 0.034 0.000 1.018 165 L CA -0.933 53.864 54.840 -0.072 0.000 0.811 165 L CB 1.745 43.757 42.059 -0.079 0.000 1.271 165 L HN 0.458 nan 8.230 nan 0.000 0.443 166 S N 0.010 115.752 115.700 0.069 0.000 2.420 166 S HA 0.375 4.846 4.470 0.001 0.000 0.313 166 S C 0.816 175.542 174.600 0.211 0.000 1.079 166 S CA -0.458 57.830 58.200 0.145 0.000 1.104 166 S CB 0.897 64.267 63.200 0.283 0.000 0.969 166 S HN 0.793 nan 8.310 nan 0.000 0.471 167 G N 2.862 111.770 108.800 0.179 0.000 2.985 167 G HA2 0.519 4.479 3.960 0.001 0.000 0.209 167 G HA3 0.519 4.479 3.960 0.001 0.000 0.209 167 G C 0.696 175.754 174.900 0.263 0.000 1.165 167 G CA 0.234 45.487 45.100 0.256 0.000 0.776 167 G HN 1.154 nan 8.290 nan 0.000 0.541 168 G N -0.782 108.124 108.800 0.177 0.000 2.404 168 G HA2 0.326 4.287 3.960 0.001 0.000 0.253 168 G HA3 0.326 4.287 3.960 0.001 0.000 0.253 168 G C -3.253 171.662 174.900 0.026 0.000 1.253 168 G CA -0.792 44.379 45.100 0.117 0.000 0.917 168 G HN -0.042 nan 8.290 nan 0.000 0.480 169 P HA 0.372 nan 4.420 nan 0.000 0.262 169 P C 0.599 177.783 177.300 -0.195 0.000 1.182 169 P CA 1.930 64.990 63.100 -0.067 0.000 0.761 169 P CB 1.076 32.699 31.700 -0.129 0.000 0.795 170 A N 3.811 126.469 122.820 -0.270 0.000 2.826 170 A HA -0.083 4.238 4.320 0.001 0.000 0.274 170 A C 1.473 178.721 177.584 -0.559 0.000 1.443 170 A CA 1.279 53.136 52.037 -0.300 0.000 0.833 170 A CB -2.432 16.532 19.000 -0.060 0.000 1.023 170 A HN 1.085 nan 8.150 nan 0.000 0.600 171 G N -2.212 105.930 108.800 -1.098 0.000 2.153 171 G HA2 -0.176 3.784 3.960 0.001 0.000 0.252 171 G HA3 -0.176 3.784 3.960 0.001 0.000 0.252 171 G C -0.241 174.568 174.900 -0.152 0.000 0.994 171 G CA 1.121 45.921 45.100 -0.499 0.000 0.698 171 G HN 1.302 nan 8.290 nan 0.000 0.521 172 E N -1.191 118.950 120.200 -0.098 0.000 2.212 172 E HA 0.585 4.935 4.350 0.001 0.000 0.268 172 E C -0.073 176.590 176.600 0.105 0.000 0.902 172 E CA -1.152 55.276 56.400 0.046 0.000 0.779 172 E CB 1.948 31.697 29.700 0.081 0.000 1.172 172 E HN 0.220 nan 8.360 nan 0.000 0.409 173 L N 4.725 126.074 121.223 0.210 0.000 2.462 173 L HA 0.229 4.570 4.340 0.001 0.000 0.283 173 L C -0.390 176.595 176.870 0.192 0.000 1.166 173 L CA 0.777 55.749 54.840 0.219 0.000 0.964 173 L CB -0.845 41.412 42.059 0.330 0.000 1.294 173 L HN 0.577 nan 8.230 nan 0.000 0.449 174 R N 2.119 122.601 120.500 -0.031 0.000 2.764 174 R HA 0.359 4.699 4.340 0.001 0.000 0.276 174 R C -1.538 174.541 176.300 -0.369 0.000 1.021 174 R CA -1.032 54.940 56.100 -0.213 0.000 0.870 174 R CB 0.463 30.685 30.300 -0.129 0.000 1.293 174 R HN 0.170 nan 8.270 nan 0.000 0.469 175 Y N 0.446 120.533 120.300 -0.355 0.000 2.376 175 Y HA 0.391 4.941 4.550 0.001 0.000 0.325 175 Y C -1.619 174.002 175.900 -0.465 0.000 1.199 175 Y CA -2.222 55.597 58.100 -0.469 0.000 1.206 175 Y CB 1.526 39.754 38.460 -0.387 0.000 1.229 175 Y HN 0.388 nan 8.280 nan 0.000 0.480 176 P HA 0.017 nan 4.420 nan 0.000 0.225 176 P C 0.155 177.313 177.300 -0.237 0.000 1.768 176 P CA 0.185 63.057 63.100 -0.380 0.000 0.943 176 P CB -0.125 31.344 31.700 -0.386 0.000 1.936 177 S N -0.066 115.540 115.700 -0.156 0.000 2.461 177 S HA -0.101 4.370 4.470 0.001 0.000 0.228 177 S C 0.742 175.420 174.600 0.129 0.000 1.005 177 S CA 0.103 58.304 58.200 0.002 0.000 0.942 177 S CB -1.062 62.161 63.200 0.037 0.000 0.776 177 S HN 0.410 nan 8.310 nan 0.000 0.514 178 Y N 2.126 122.474 120.300 0.080 0.000 2.712 178 Y HA 0.740 5.290 4.550 0.001 0.000 0.328 178 Y C -0.279 175.680 175.900 0.099 0.000 0.995 178 Y CA -0.932 57.260 58.100 0.152 0.000 1.283 178 Y CB 0.264 38.944 38.460 0.367 0.000 1.092 178 Y HN 0.118 nan 8.280 nan 0.000 0.519 179 T N -1.826 112.798 114.554 0.116 0.000 2.909 179 T HA 0.272 4.622 4.350 0.001 0.000 0.299 179 T C 0.888 175.620 174.700 0.054 0.000 1.073 179 T CA -0.191 61.940 62.100 0.051 0.000 0.999 179 T CB 1.610 70.476 68.868 -0.004 0.000 1.098 179 T HN 0.637 nan 8.240 nan 0.000 0.477 180 T N 0.552 115.128 114.554 0.038 0.000 2.684 180 T HA -0.167 4.183 4.350 0.001 0.000 0.267 180 T C 2.039 176.748 174.700 0.015 0.000 1.036 180 T CA 1.744 63.857 62.100 0.023 0.000 1.148 180 T CB -1.153 67.722 68.868 0.011 0.000 0.863 180 T HN 0.606 nan 8.240 nan 0.000 0.436 181 S N 1.822 117.527 115.700 0.009 0.000 2.383 181 S HA -0.119 4.352 4.470 0.001 0.000 0.229 181 S C 1.753 176.359 174.600 0.010 0.000 1.030 181 S CA 1.419 59.621 58.200 0.003 0.000 1.002 181 S CB -0.532 62.666 63.200 -0.003 0.000 0.829 181 S HN 0.581 nan 8.310 nan 0.000 0.467 182 D N 0.327 120.739 120.400 0.019 0.000 2.339 182 D HA 0.183 4.823 4.640 0.001 0.000 0.217 182 D C 1.242 177.557 176.300 0.025 0.000 1.050 182 D CA 0.576 54.590 54.000 0.024 0.000 0.856 182 D CB -0.323 40.497 40.800 0.034 0.000 0.922 182 D HN 0.391 nan 8.370 nan 0.000 0.518 183 G N 0.603 109.418 108.800 0.026 0.000 2.198 183 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 183 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 183 G C 0.801 175.725 174.900 0.039 0.000 1.025 183 G CA 0.986 46.100 45.100 0.023 0.000 0.769 183 G HN 0.452 nan 8.290 nan 0.000 0.507 184 T N -2.328 112.267 114.554 0.068 0.000 3.182 184 T HA 0.580 4.931 4.350 0.001 0.000 0.277 184 T C 1.335 176.142 174.700 0.178 0.000 1.013 184 T CA 0.709 62.879 62.100 0.117 0.000 0.900 184 T CB 1.041 69.990 68.868 0.135 0.000 1.098 184 T HN 1.278 nan 8.240 nan 0.000 0.543 185 G N 0.820 109.684 108.800 0.107 0.000 2.699 185 G HA2 0.348 4.308 3.960 0.001 0.000 0.246 185 G HA3 0.348 4.308 3.960 0.001 0.000 0.246 185 G C -0.499 174.355 174.900 -0.076 0.000 1.219 185 G CA -0.797 44.353 45.100 0.085 0.000 0.866 185 G HN 0.517 nan 8.290 nan 0.000 0.572 186 Y N 1.471 121.484 120.300 -0.477 0.000 2.702 186 Y HA 0.256 4.806 4.550 0.001 0.000 0.336 186 Y C -0.962 174.630 175.900 -0.514 0.000 1.235 186 Y CA -0.950 56.554 58.100 -0.992 0.000 1.492 186 Y CB 1.166 38.893 38.460 -1.222 0.000 1.308 186 Y HN 0.317 nan 8.280 nan 0.000 0.589 187 P HA 0.168 nan 4.420 nan 0.000 0.259 187 P C -0.637 176.433 177.300 -0.384 0.000 1.530 187 P CA -0.082 62.166 63.100 -1.421 0.000 1.022 187 P CB 0.191 31.041 31.700 -1.418 0.000 1.514 188 S N 1.387 116.965 115.700 -0.204 0.000 2.572 188 S HA 0.134 4.604 4.470 0.001 0.000 0.267 188 S C 0.781 175.501 174.600 0.201 0.000 1.361 188 S CA -0.418 57.792 58.200 0.017 0.000 1.009 188 S CB 0.325 63.532 63.200 0.011 0.000 0.888 188 S HN 0.365 nan 8.310 nan 0.000 0.553 189 R N 0.377 120.950 120.500 0.123 0.000 2.641 189 R HA 0.542 4.882 4.340 0.001 0.000 0.269 189 R C 0.535 176.891 176.300 0.094 0.000 1.074 189 R CA -0.352 55.805 56.100 0.094 0.000 1.133 189 R CB -0.088 30.234 30.300 0.038 0.000 1.029 189 R HN 0.578 nan 8.270 nan 0.000 0.488 190 G N 1.054 109.871 108.800 0.028 0.000 2.547 190 G HA2 0.332 4.293 3.960 0.001 0.000 0.291 190 G HA3 0.332 4.293 3.960 0.001 0.000 0.291 190 G C -0.937 173.900 174.900 -0.105 0.000 1.211 190 G CA -0.986 44.122 45.100 0.014 0.000 0.950 190 G HN 0.510 nan 8.290 nan 0.000 0.504 191 K N -0.504 119.844 120.400 -0.086 0.000 2.259 191 K HA 0.384 4.704 4.320 0.001 0.000 0.252 191 K C -1.043 175.488 176.600 -0.116 0.000 0.936 191 K CA -0.492 55.743 56.287 -0.087 0.000 0.810 191 K CB 1.948 34.452 32.500 0.006 0.000 1.143 191 K HN 0.342 nan 8.250 nan 0.000 0.427 192 F N 1.662 121.654 119.950 0.071 0.000 2.471 192 F HA 0.040 4.568 4.527 0.001 0.000 0.353 192 F C 1.294 177.268 175.800 0.290 0.000 1.113 192 F CA 0.079 58.135 58.000 0.094 0.000 1.262 192 F CB 0.684 39.665 39.000 -0.031 0.000 1.146 192 F HN 0.208 nan 8.300 nan 0.000 0.578 193 Q N 3.123 123.169 119.800 0.410 0.000 2.553 193 Q HA 0.378 4.719 4.340 0.001 0.000 0.395 193 Q C -0.081 176.191 176.000 0.454 0.000 0.971 193 Q CA -0.114 55.933 55.803 0.407 0.000 1.090 193 Q CB 1.169 30.050 28.738 0.238 0.000 1.328 193 Q HN 0.705 nan 8.270 nan 0.000 0.413 194 A N 0.101 123.123 122.820 0.336 0.000 2.643 194 A HA 0.315 4.635 4.320 0.001 0.000 0.295 194 A C -0.324 177.139 177.584 -0.202 0.000 1.065 194 A CA -0.287 51.844 52.037 0.157 0.000 0.986 194 A CB 0.060 19.226 19.000 0.276 0.000 1.212 194 A HN 0.284 nan 8.150 nan 0.000 0.516 195 Y N 1.068 121.505 120.300 0.229 0.000 2.683 195 Y HA 0.188 4.739 4.550 0.001 0.000 0.297 195 Y C 1.263 177.257 175.900 0.156 0.000 1.147 195 Y CA 0.099 58.295 58.100 0.161 0.000 1.274 195 Y CB -0.079 38.454 38.460 0.123 0.000 1.143 195 Y HN 0.358 nan 8.280 nan 0.000 0.527 196 T N -3.505 111.179 114.554 0.216 0.000 2.918 196 T HA 0.175 4.526 4.350 0.001 0.000 0.283 196 T C 1.114 175.903 174.700 0.148 0.000 1.001 196 T CA -0.748 61.449 62.100 0.162 0.000 1.041 196 T CB 1.646 70.556 68.868 0.070 0.000 1.028 196 T HN 0.054 nan 8.240 nan 0.000 0.511 197 E N 0.327 120.610 120.200 0.138 0.000 2.118 197 E HA -0.087 4.264 4.350 0.001 0.000 0.195 197 E C 1.436 178.123 176.600 0.144 0.000 0.992 197 E CA 0.885 57.361 56.400 0.127 0.000 0.804 197 E CB -0.436 29.336 29.700 0.120 0.000 0.741 197 E HN 0.764 nan 8.360 nan 0.000 0.458 198 F N 1.536 121.503 119.950 0.028 0.000 2.134 198 F HA -0.164 4.364 4.527 0.001 0.000 0.299 198 F C 2.266 178.127 175.800 0.103 0.000 1.097 198 F CA 1.425 59.449 58.000 0.040 0.000 1.264 198 F CB -0.394 38.599 39.000 -0.011 0.000 1.001 198 F HN -0.004 nan 8.300 nan 0.000 0.479 199 A N 0.092 122.998 122.820 0.144 0.000 1.902 199 A HA -0.202 4.118 4.320 0.001 0.000 0.217 199 A C 2.243 179.877 177.584 0.083 0.000 1.181 199 A CA 1.852 54.004 52.037 0.193 0.000 0.623 199 A CB -0.655 18.519 19.000 0.291 0.000 0.818 199 A HN 0.449 nan 8.150 nan 0.000 0.443 200 K N 0.001 120.420 120.400 0.031 0.000 2.026 200 K HA -0.092 4.229 4.320 0.001 0.000 0.208 200 K C 2.354 178.938 176.600 -0.027 0.000 1.048 200 K CA 1.622 57.910 56.287 0.002 0.000 0.929 200 K CB -0.241 32.277 32.500 0.030 0.000 0.713 200 K HN 0.427 nan 8.250 nan 0.000 0.439 201 S N 1.095 116.761 115.700 -0.057 0.000 2.368 201 S HA -0.104 4.367 4.470 0.001 0.000 0.225 201 S C 1.719 176.243 174.600 -0.126 0.000 1.030 201 S CA 1.128 59.276 58.200 -0.087 0.000 0.999 201 S CB -0.072 63.071 63.200 -0.095 0.000 0.844 201 S HN 0.209 nan 8.310 nan 0.000 0.459 202 K N 0.784 121.078 120.400 -0.175 0.000 2.057 202 K HA -0.012 4.308 4.320 0.001 0.000 0.207 202 K C 1.801 178.361 176.600 -0.067 0.000 1.049 202 K CA 0.936 57.186 56.287 -0.062 0.000 0.931 202 K CB -0.658 31.868 32.500 0.043 0.000 0.714 202 K HN 0.417 nan 8.250 nan 0.000 0.440 203 F N 2.491 122.086 119.950 -0.591 0.000 2.102 203 F HA -0.140 4.388 4.527 0.001 0.000 0.298 203 F C 2.586 178.189 175.800 -0.328 0.000 1.105 203 F CA 1.398 58.736 58.000 -1.103 0.000 1.239 203 F CB -0.377 37.840 39.000 -1.304 0.000 0.991 203 F HN -0.075 nan 8.300 nan 0.000 0.474 204 R N 0.434 120.743 120.500 -0.318 0.000 2.096 204 R HA -0.186 4.154 4.340 0.001 0.000 0.240 204 R C 2.297 178.476 176.300 -0.202 0.000 1.139 204 R CA 2.287 58.226 56.100 -0.268 0.000 0.952 204 R CB -0.636 29.596 30.300 -0.113 0.000 0.854 204 R HN 0.445 nan 8.270 nan 0.000 0.436 205 L N -1.063 120.092 121.223 -0.114 0.000 2.141 205 L HA -0.156 4.184 4.340 0.001 0.000 0.209 205 L C 2.283 179.131 176.870 -0.037 0.000 1.094 205 L CA 1.025 55.827 54.840 -0.063 0.000 0.763 205 L CB -0.512 41.535 42.059 -0.021 0.000 0.908 205 L HN 0.392 nan 8.230 nan 0.000 0.437 206 W N 0.296 121.480 121.300 -0.192 0.000 2.381 206 W HA -0.145 4.516 4.660 0.001 0.000 0.301 206 W C 2.208 178.615 176.519 -0.188 0.000 1.205 206 W CA 1.370 58.641 57.345 -0.123 0.000 1.285 206 W CB -0.126 29.299 29.460 -0.058 0.000 1.133 206 W HN -0.215 nan 8.180 nan 0.000 0.521 207 V N 1.157 120.961 119.914 -0.182 0.000 2.270 207 V HA -0.317 3.804 4.120 0.001 0.000 0.245 207 V C 2.307 178.232 176.094 -0.283 0.000 1.043 207 V CA 2.077 64.214 62.300 -0.270 0.000 1.014 207 V CB -1.120 30.539 31.823 -0.273 0.000 0.645 207 V HN 0.189 nan 8.190 nan 0.000 0.447 208 L N 0.359 121.446 121.223 -0.226 0.000 2.191 208 L HA -0.177 4.164 4.340 0.001 0.000 0.212 208 L C 2.400 179.148 176.870 -0.204 0.000 1.103 208 L CA 1.491 56.224 54.840 -0.177 0.000 0.769 208 L CB -0.684 41.291 42.059 -0.139 0.000 0.908 208 L HN 0.460 nan 8.230 nan 0.000 0.438 209 N N 0.356 118.894 118.700 -0.269 0.000 2.250 209 N HA -0.191 4.550 4.740 0.001 0.000 0.181 209 N C 1.925 177.205 175.510 -0.384 0.000 1.017 209 N CA 0.889 53.775 53.050 -0.273 0.000 0.866 209 N CB 0.211 38.548 38.487 -0.249 0.000 0.985 209 N HN 0.301 nan 8.380 nan 0.000 0.429 210 K N -0.328 119.701 120.400 -0.619 0.000 2.057 210 K HA -0.137 4.184 4.320 0.001 0.000 0.206 210 K C 1.187 177.332 176.600 -0.758 0.000 1.050 210 K CA 1.315 57.113 56.287 -0.815 0.000 0.935 210 K CB 0.016 31.765 32.500 -1.252 0.000 0.715 210 K HN 0.267 nan 8.250 nan 0.000 0.439 211 Y N -1.659 118.476 120.300 -0.276 0.000 2.524 211 Y HA 0.177 4.728 4.550 0.001 0.000 0.270 211 Y C 1.694 177.485 175.900 -0.181 0.000 1.094 211 Y CA 0.170 58.136 58.100 -0.222 0.000 1.276 211 Y CB 1.139 39.434 38.460 -0.275 0.000 1.130 211 Y HN 0.360 nan 8.280 nan 0.000 0.536 212 G N 0.217 108.975 108.800 -0.071 0.000 2.956 212 G HA2 -0.280 3.681 3.960 0.001 0.000 0.210 212 G HA3 -0.280 3.681 3.960 0.001 0.000 0.210 212 G C 0.263 175.121 174.900 -0.071 0.000 1.316 212 G CA 0.121 45.178 45.100 -0.072 0.000 0.819 212 G HN 0.531 nan 8.290 nan 0.000 0.544 213 S N -0.544 115.116 115.700 -0.067 0.000 2.618 213 S HA 0.704 5.175 4.470 0.001 0.000 0.277 213 S C 0.579 175.102 174.600 -0.128 0.000 1.138 213 S CA 0.181 58.329 58.200 -0.087 0.000 0.844 213 S CB 2.012 65.169 63.200 -0.072 0.000 1.127 213 S HN 1.280 nan 8.310 nan 0.000 0.474 214 L N 1.564 122.707 121.223 -0.133 0.000 2.127 214 L HA -0.027 4.313 4.340 0.001 0.000 0.211 214 L C 1.763 178.525 176.870 -0.180 0.000 1.089 214 L CA 1.907 56.644 54.840 -0.171 0.000 0.757 214 L CB -1.164 40.821 42.059 -0.124 0.000 0.899 214 L HN 0.755 nan 8.230 nan 0.000 0.434 215 N N -0.318 118.303 118.700 -0.132 0.000 2.223 215 N HA -0.148 4.593 4.740 0.001 0.000 0.185 215 N C 1.632 177.050 175.510 -0.153 0.000 1.016 215 N CA 1.223 54.201 53.050 -0.119 0.000 0.863 215 N CB -0.152 38.286 38.487 -0.082 0.000 0.983 215 N HN 0.445 nan 8.380 nan 0.000 0.429 216 E N 0.513 120.612 120.200 -0.168 0.000 2.112 216 E HA 0.020 4.370 4.350 0.001 0.000 0.190 216 E C 2.226 178.566 176.600 -0.434 0.000 0.979 216 E CA 0.203 56.483 56.400 -0.199 0.000 0.814 216 E CB -0.352 29.294 29.700 -0.089 0.000 0.762 216 E HN 0.091 nan 8.360 nan 0.000 0.460 217 V N 2.690 122.282 119.914 -0.536 0.000 2.255 217 V HA -0.269 3.852 4.120 0.001 0.000 0.247 217 V C 2.024 177.638 176.094 -0.801 0.000 1.051 217 V CA 1.835 63.545 62.300 -0.984 0.000 1.018 217 V CB -0.584 30.722 31.823 -0.862 0.000 0.641 217 V HN 0.205 nan 8.190 nan 0.000 0.445 218 N N 0.163 118.611 118.700 -0.421 0.000 2.149 218 N HA -0.162 4.579 4.740 0.001 0.000 0.188 218 N C 1.832 177.254 175.510 -0.147 0.000 1.019 218 N CA 1.372 54.303 53.050 -0.199 0.000 0.857 218 N CB -0.296 38.117 38.487 -0.122 0.000 0.997 218 N HN 0.530 nan 8.380 nan 0.000 0.426 219 K N 0.587 120.875 120.400 -0.187 0.000 2.057 219 K HA -0.004 4.317 4.320 0.001 0.000 0.207 219 K C 2.034 178.567 176.600 -0.112 0.000 1.049 219 K CA 1.294 57.507 56.287 -0.123 0.000 0.931 219 K CB -0.096 32.334 32.500 -0.117 0.000 0.714 219 K HN 0.128 nan 8.250 nan 0.000 0.440 220 A N 0.362 123.035 122.820 -0.245 0.000 1.929 220 A HA -0.127 4.193 4.320 0.001 0.000 0.216 220 A C 1.374 179.036 177.584 0.129 0.000 1.176 220 A CA 0.941 52.879 52.037 -0.165 0.000 0.628 220 A CB -0.510 18.154 19.000 -0.562 0.000 0.816 220 A HN 0.369 nan 8.150 nan 0.000 0.444 221 W N -0.972 120.245 121.300 -0.139 0.000 3.003 221 W HA 0.358 5.018 4.660 0.001 0.000 0.257 221 W C 1.567 178.073 176.519 -0.021 0.000 1.308 221 W CA 0.073 57.403 57.345 -0.026 0.000 1.529 221 W CB -1.015 28.456 29.460 0.019 0.000 1.115 221 W HN 0.579 nan 8.180 nan 0.000 0.659 222 G N 1.441 110.336 108.800 0.159 0.000 2.221 222 G HA2 -0.281 3.679 3.960 0.001 0.000 0.265 222 G HA3 -0.281 3.679 3.960 0.001 0.000 0.265 222 G C 0.402 175.351 174.900 0.082 0.000 1.041 222 G CA 0.820 45.970 45.100 0.083 0.000 0.807 222 G HN 0.269 nan 8.290 nan 0.000 0.502 223 T N -3.035 111.584 114.554 0.109 0.000 2.922 223 T HA 0.765 5.116 4.350 0.001 0.000 0.281 223 T C 0.137 174.858 174.700 0.034 0.000 1.005 223 T CA -0.649 61.505 62.100 0.089 0.000 0.982 223 T CB 1.989 70.964 68.868 0.178 0.000 1.158 223 T HN 0.204 nan 8.240 nan 0.000 0.566 224 K N 1.012 121.425 120.400 0.022 0.000 3.146 224 K HA 0.360 4.681 4.320 0.001 0.000 0.168 224 K C -0.877 175.722 176.600 -0.001 0.000 1.075 224 K CA -0.287 56.000 56.287 0.000 0.000 0.843 224 K CB 0.360 32.857 32.500 -0.004 0.000 1.002 224 K HN 0.430 nan 8.250 nan 0.000 0.597 225 L N 2.049 123.273 121.223 0.000 0.000 2.319 225 L HA 0.285 4.625 4.340 0.001 0.000 0.280 225 L C 1.454 178.313 176.870 -0.019 0.000 1.099 225 L CA -0.251 54.589 54.840 -0.000 0.000 0.828 225 L CB 0.649 42.715 42.059 0.012 0.000 1.150 225 L HN 0.378 nan 8.230 nan 0.000 0.442 226 I N 0.902 121.464 120.570 -0.014 0.000 2.277 226 I HA -0.104 4.067 4.170 0.001 0.000 0.243 226 I C 1.283 177.387 176.117 -0.022 0.000 1.094 226 I CA 0.815 62.104 61.300 -0.018 0.000 1.393 226 I CB 0.080 38.072 38.000 -0.012 0.000 1.078 226 I HN 0.755 nan 8.210 nan 0.000 0.417 227 S N -0.653 115.036 115.700 -0.018 0.000 2.715 227 S HA 0.350 4.821 4.470 0.001 0.000 0.307 227 S C 0.348 174.934 174.600 -0.024 0.000 1.119 227 S CA -0.694 57.493 58.200 -0.021 0.000 0.937 227 S CB 1.943 65.136 63.200 -0.012 0.000 1.150 227 S HN 0.008 nan 8.310 nan 0.000 0.521 228 E N 0.219 120.401 120.200 -0.030 0.000 2.208 228 E HA 0.129 4.479 4.350 0.001 0.000 0.193 228 E C 1.427 178.017 176.600 -0.017 0.000 0.988 228 E CA 0.459 56.837 56.400 -0.038 0.000 0.828 228 E CB -0.239 29.432 29.700 -0.049 0.000 0.763 228 E HN 0.460 nan 8.360 nan 0.000 0.478 229 L N 0.083 121.304 121.223 -0.004 0.000 2.549 229 L HA 0.021 4.361 4.340 0.001 0.000 0.229 229 L C 1.828 178.715 176.870 0.028 0.000 1.158 229 L CA 1.100 55.947 54.840 0.012 0.000 0.842 229 L CB -1.266 40.800 42.059 0.013 0.000 0.952 229 L HN 0.118 nan 8.230 nan 0.000 0.452 230 A N -0.564 122.273 122.820 0.028 0.000 2.169 230 A HA 0.068 4.389 4.320 0.001 0.000 0.212 230 A C 1.270 178.910 177.584 0.092 0.000 1.153 230 A CA -0.078 51.986 52.037 0.044 0.000 0.756 230 A CB -0.249 18.769 19.000 0.029 0.000 0.813 230 A HN 0.281 nan 8.150 nan 0.000 0.471 231 I N 1.632 122.265 120.570 0.104 0.000 2.406 231 I HA 0.225 4.396 4.170 0.001 0.000 0.293 231 I C -0.479 175.780 176.117 0.237 0.000 1.101 231 I CA 0.465 61.889 61.300 0.208 0.000 1.334 231 I CB -0.067 37.979 38.000 0.076 0.000 1.421 231 I HN 0.190 nan 8.210 nan 0.000 0.513 232 L N 7.883 129.299 121.223 0.323 0.000 2.397 232 L HA 0.628 4.968 4.340 0.001 0.000 0.251 232 L C -2.381 174.603 176.870 0.190 0.000 1.064 232 L CA -1.862 53.119 54.840 0.234 0.000 0.859 232 L CB 2.475 44.593 42.059 0.099 0.000 1.468 232 L HN 0.295 nan 8.230 nan 0.000 0.411 233 P HA 0.243 nan 4.420 nan 0.000 0.276 233 P C -2.697 174.322 177.300 -0.469 0.000 1.261 233 P CA -1.680 61.040 63.100 -0.632 0.000 0.800 233 P CB -0.466 30.754 31.700 -0.799 0.000 1.066 234 P HA -0.073 nan 4.420 nan 0.000 0.255 234 P C 1.193 178.399 177.300 -0.156 0.000 1.161 234 P CA 0.740 63.517 63.100 -0.539 0.000 0.768 234 P CB -0.160 30.888 31.700 -1.086 0.000 0.746 235 S N 1.232 116.883 115.700 -0.083 0.000 2.428 235 S HA -0.073 4.397 4.470 0.001 0.000 0.230 235 S C 0.696 175.280 174.600 -0.026 0.000 1.014 235 S CA 0.708 58.895 58.200 -0.021 0.000 0.957 235 S CB -0.128 63.056 63.200 -0.028 0.000 0.784 235 S HN 0.412 nan 8.310 nan 0.000 0.499 236 D N 0.412 120.807 120.400 -0.010 0.000 2.473 236 D HA 0.522 5.163 4.640 0.001 0.000 0.253 236 D C 0.961 177.319 176.300 0.097 0.000 1.233 236 D CA -0.216 53.802 54.000 0.029 0.000 0.908 236 D CB 1.227 42.048 40.800 0.036 0.000 1.170 236 D HN 0.095 nan 8.370 nan 0.000 0.558 237 G N 2.760 111.631 108.800 0.119 0.000 2.421 237 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 237 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 237 G C 1.099 176.188 174.900 0.315 0.000 1.171 237 G CA 0.611 45.885 45.100 0.289 0.000 0.775 237 G HN 0.569 nan 8.290 nan 0.000 0.543 238 E N -0.147 120.162 120.200 0.181 0.000 2.077 238 E HA -0.217 4.134 4.350 0.001 0.000 0.193 238 E C 2.483 179.167 176.600 0.141 0.000 0.989 238 E CA 1.431 57.914 56.400 0.139 0.000 0.800 238 E CB -0.135 29.614 29.700 0.083 0.000 0.746 238 E HN 0.370 nan 8.360 nan 0.000 0.452 239 Q N -0.105 119.772 119.800 0.129 0.000 2.119 239 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 239 Q C 1.857 177.939 176.000 0.137 0.000 0.972 239 Q CA 1.342 57.206 55.803 0.103 0.000 0.847 239 Q CB -0.567 28.213 28.738 0.072 0.000 0.903 239 Q HN 0.361 nan 8.270 nan 0.000 0.433 240 F N -0.249 119.740 119.950 0.065 0.000 2.134 240 F HA -0.114 4.414 4.527 0.001 0.000 0.299 240 F C 1.429 177.363 175.800 0.223 0.000 1.097 240 F CA 1.212 59.261 58.000 0.082 0.000 1.264 240 F CB -0.033 38.950 39.000 -0.028 0.000 1.001 240 F HN 0.075 nan 8.300 nan 0.000 0.479 241 L N -0.644 120.734 121.223 0.258 0.000 2.291 241 L HA -0.171 4.169 4.340 0.001 0.000 0.214 241 L C 2.348 179.299 176.870 0.135 0.000 1.120 241 L CA 0.783 55.709 54.840 0.144 0.000 0.799 241 L CB -0.509 41.638 42.059 0.146 0.000 0.925 241 L HN 0.248 nan 8.230 nan 0.000 0.446 242 M N 0.094 119.778 119.600 0.141 0.000 2.193 242 M HA -0.093 4.387 4.480 0.001 0.000 0.265 242 M C 1.542 177.930 176.300 0.146 0.000 1.071 242 M CA 1.664 57.038 55.300 0.124 0.000 1.140 242 M CB -0.041 32.596 32.600 0.061 0.000 1.369 242 M HN 0.449 nan 8.290 nan 0.000 0.423 243 N N -2.043 116.668 118.700 0.019 0.000 1.963 243 N HA 0.035 4.775 4.740 0.001 0.000 0.244 243 N C 1.386 176.652 175.510 -0.406 0.000 1.288 243 N CA 0.752 53.668 53.050 -0.223 0.000 0.800 243 N CB -0.869 37.529 38.487 -0.147 0.000 1.293 243 N HN 0.164 nan 8.380 nan 0.000 0.483 244 G N 1.351 109.971 108.800 -0.301 0.000 2.503 244 G HA2 -0.333 3.627 3.960 0.001 0.000 0.221 244 G HA3 -0.333 3.627 3.960 0.001 0.000 0.221 244 G C 1.305 175.799 174.900 -0.677 0.000 1.131 244 G CA 1.458 46.337 45.100 -0.370 0.000 0.756 244 G HN 0.592 nan 8.290 nan 0.000 0.572 245 Y N 0.082 119.741 120.300 -1.068 0.000 2.465 245 Y HA 0.161 4.711 4.550 0.001 0.000 0.289 245 Y C 2.080 177.803 175.900 -0.294 0.000 1.150 245 Y CA 0.594 58.210 58.100 -0.806 0.000 1.293 245 Y CB -0.380 37.730 38.460 -0.585 0.000 0.977 245 Y HN 0.142 nan 8.280 nan 0.000 0.556 246 L N 0.560 121.284 121.223 -0.830 0.000 2.341 246 L HA 0.030 4.371 4.340 0.001 0.000 0.214 246 L C 1.542 178.270 176.870 -0.237 0.000 1.115 246 L CA 0.315 54.832 54.840 -0.538 0.000 0.820 246 L CB -0.446 41.248 42.059 -0.609 0.000 0.944 246 L HN 0.311 nan 8.230 nan 0.000 0.452 247 S N -0.997 114.587 115.700 -0.192 0.000 2.608 247 S HA 0.062 4.533 4.470 0.001 0.000 0.261 247 S C 1.222 175.804 174.600 -0.030 0.000 1.314 247 S CA -0.577 57.575 58.200 -0.080 0.000 0.992 247 S CB 0.864 64.034 63.200 -0.051 0.000 0.935 247 S HN 0.021 nan 8.310 nan 0.000 0.564 248 M N 0.417 120.021 119.600 0.007 0.000 2.213 248 M HA -0.039 4.441 4.480 0.001 0.000 0.263 248 M C 1.785 178.011 176.300 -0.123 0.000 1.062 248 M CA 1.575 56.912 55.300 0.062 0.000 1.105 248 M CB -1.390 31.338 32.600 0.214 0.000 1.385 248 M HN 0.993 nan 8.290 nan 0.000 0.417 249 Y N 0.332 120.273 120.300 -0.599 0.000 2.145 249 Y HA -0.091 4.460 4.550 0.001 0.000 0.286 249 Y C 2.171 177.905 175.900 -0.275 0.000 1.145 249 Y CA 2.064 59.520 58.100 -1.074 0.000 1.148 249 Y CB -0.889 36.945 38.460 -1.043 0.000 0.981 249 Y HN 0.216 nan 8.280 nan 0.000 0.507 250 G N 0.270 109.043 108.800 -0.045 0.000 2.440 250 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 250 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 250 G C 1.603 176.589 174.900 0.144 0.000 1.154 250 G CA 1.184 46.376 45.100 0.153 0.000 0.767 250 G HN 0.295 nan 8.290 nan 0.000 0.552 251 K N 0.518 120.967 120.400 0.081 0.000 2.057 251 K HA -0.016 4.305 4.320 0.001 0.000 0.207 251 K C 2.200 178.911 176.600 0.186 0.000 1.049 251 K CA 1.271 57.639 56.287 0.134 0.000 0.931 251 K CB -0.282 32.294 32.500 0.127 0.000 0.714 251 K HN 0.154 nan 8.250 nan 0.000 0.440 252 D N -1.016 119.516 120.400 0.221 0.000 2.097 252 D HA -0.166 4.475 4.640 0.001 0.000 0.197 252 D C 1.805 178.325 176.300 0.368 0.000 0.984 252 D CA 0.951 55.220 54.000 0.449 0.000 0.826 252 D CB -0.298 40.925 40.800 0.704 0.000 0.973 252 D HN 0.194 nan 8.370 nan 0.000 0.460 253 Y N 1.223 121.502 120.300 -0.036 0.000 2.181 253 Y HA -0.130 4.421 4.550 0.001 0.000 0.288 253 Y C 2.114 177.935 175.900 -0.133 0.000 1.146 253 Y CA 1.313 59.218 58.100 -0.324 0.000 1.164 253 Y CB -0.377 37.502 38.460 -0.968 0.000 0.982 253 Y HN -0.077 nan 8.280 nan 0.000 0.515 254 L N 0.178 121.372 121.223 -0.049 0.000 2.141 254 L HA -0.175 4.165 4.340 0.001 0.000 0.209 254 L C 2.540 179.398 176.870 -0.020 0.000 1.094 254 L CA 1.707 56.541 54.840 -0.010 0.000 0.763 254 L CB -0.507 41.664 42.059 0.187 0.000 0.908 254 L HN 0.341 nan 8.230 nan 0.000 0.437 255 E N -0.217 119.993 120.200 0.017 0.000 2.047 255 E HA -0.287 4.063 4.350 0.001 0.000 0.191 255 E C 2.091 178.609 176.600 -0.137 0.000 0.987 255 E CA 1.594 58.008 56.400 0.024 0.000 0.799 255 E CB -0.248 29.570 29.700 0.197 0.000 0.752 255 E HN 0.464 nan 8.360 nan 0.000 0.449 256 W N 0.270 121.189 121.300 -0.635 0.000 2.354 256 W HA -0.263 4.398 4.660 0.001 0.000 0.315 256 W C 1.993 178.224 176.519 -0.480 0.000 1.206 256 W CA 1.868 58.650 57.345 -0.939 0.000 1.290 256 W CB -0.794 27.943 29.460 -1.205 0.000 1.152 256 W HN 0.187 nan 8.180 nan 0.000 0.489 257 Y N 1.460 121.348 120.300 -0.687 0.000 2.081 257 Y HA -0.381 4.170 4.550 0.001 0.000 0.280 257 Y C 2.863 178.528 175.900 -0.393 0.000 1.163 257 Y CA 3.053 60.681 58.100 -0.787 0.000 1.135 257 Y CB -1.125 36.895 38.460 -0.734 0.000 0.970 257 Y HN 0.255 nan 8.280 nan 0.000 0.498 258 Q N -0.817 118.895 119.800 -0.147 0.000 2.123 258 Q HA -0.061 4.280 4.340 0.001 0.000 0.199 258 Q C 2.419 178.352 176.000 -0.112 0.000 0.966 258 Q CA 1.221 56.981 55.803 -0.072 0.000 0.845 258 Q CB -0.546 28.216 28.738 0.040 0.000 0.907 258 Q HN 0.568 nan 8.270 nan 0.000 0.439 259 G N 1.643 110.348 108.800 -0.159 0.000 2.469 259 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 259 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 259 G C 1.362 176.150 174.900 -0.186 0.000 1.136 259 G CA 0.896 45.928 45.100 -0.114 0.000 0.759 259 G HN 0.354 nan 8.290 nan 0.000 0.562 260 I N 0.801 121.138 120.570 -0.388 0.000 2.264 260 I HA -0.108 4.062 4.170 0.001 0.000 0.248 260 I C 2.766 178.750 176.117 -0.220 0.000 1.111 260 I CA 0.858 61.941 61.300 -0.361 0.000 1.382 260 I CB -1.088 36.588 38.000 -0.539 0.000 1.060 260 I HN 0.199 nan 8.210 nan 0.000 0.418 261 L N 0.135 121.229 121.223 -0.215 0.000 2.109 261 L HA -0.142 4.198 4.340 0.001 0.000 0.207 261 L C 2.488 179.360 176.870 0.004 0.000 1.086 261 L CA 1.027 55.798 54.840 -0.116 0.000 0.760 261 L CB -0.476 41.518 42.059 -0.108 0.000 0.910 261 L HN 0.260 nan 8.230 nan 0.000 0.437 262 E N 0.127 120.332 120.200 0.008 0.000 2.072 262 E HA -0.175 4.175 4.350 0.001 0.000 0.191 262 E C 1.872 178.475 176.600 0.005 0.000 0.985 262 E CA 1.024 57.442 56.400 0.031 0.000 0.801 262 E CB -0.090 29.648 29.700 0.064 0.000 0.750 262 E HN 0.472 nan 8.360 nan 0.000 0.452 263 N N 0.515 119.220 118.700 0.008 0.000 2.142 263 N HA -0.174 4.566 4.740 0.001 0.000 0.186 263 N C 1.785 177.309 175.510 0.022 0.000 1.023 263 N CA 1.165 54.224 53.050 0.016 0.000 0.852 263 N CB -0.554 37.946 38.487 0.021 0.000 0.998 263 N HN 0.242 nan 8.380 nan 0.000 0.424 264 H N 0.931 119.949 119.070 -0.087 0.000 2.319 264 H HA -0.049 4.507 4.556 0.001 0.000 0.299 264 H C 1.654 176.933 175.328 -0.082 0.000 1.092 264 H CA 2.242 58.235 56.048 -0.093 0.000 1.302 264 H CB -0.464 29.229 29.762 -0.115 0.000 1.373 264 H HN 0.089 nan 8.280 nan 0.000 0.497 265 T N 0.681 115.166 114.554 -0.116 0.000 2.684 265 T HA -0.167 4.183 4.350 0.001 0.000 0.267 265 T C 1.918 176.496 174.700 -0.202 0.000 1.036 265 T CA 1.963 63.909 62.100 -0.257 0.000 1.148 265 T CB -0.135 68.523 68.868 -0.350 0.000 0.863 265 T HN 0.408 nan 8.240 nan 0.000 0.436 266 K N 0.401 120.730 120.400 -0.118 0.000 2.097 266 K HA -0.021 4.299 4.320 0.001 0.000 0.206 266 K C 2.167 178.738 176.600 -0.049 0.000 1.049 266 K CA 0.837 57.084 56.287 -0.067 0.000 0.933 266 K CB -0.321 32.160 32.500 -0.032 0.000 0.717 266 K HN 0.142 nan 8.250 nan 0.000 0.442 267 L N 1.837 123.020 121.223 -0.068 0.000 1.973 267 L HA -0.096 4.245 4.340 0.001 0.000 0.208 267 L C 2.073 178.915 176.870 -0.046 0.000 1.073 267 L CA 1.413 56.220 54.840 -0.055 0.000 0.746 267 L CB -0.474 41.547 42.059 -0.063 0.000 0.891 267 L HN 0.240 nan 8.230 nan 0.000 0.433 268 I N -2.704 117.792 120.570 -0.125 0.000 2.567 268 I HA -0.050 4.120 4.170 0.001 0.000 0.257 268 I C 2.155 178.332 176.117 0.100 0.000 1.184 268 I CA 1.384 62.705 61.300 0.035 0.000 1.451 268 I CB -1.401 36.594 38.000 -0.010 0.000 1.089 268 I HN 0.273 nan 8.210 nan 0.000 0.441 269 G N 1.977 110.787 108.800 0.016 0.000 2.403 269 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 269 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 269 G C 1.575 176.596 174.900 0.202 0.000 1.154 269 G CA 0.818 45.969 45.100 0.085 0.000 0.784 269 G HN 0.738 nan 8.290 nan 0.000 0.538 270 E N 0.308 120.583 120.200 0.125 0.000 2.107 270 E HA 0.010 4.360 4.350 0.001 0.000 0.191 270 E C 2.294 178.977 176.600 0.139 0.000 0.982 270 E CA 0.416 56.890 56.400 0.124 0.000 0.809 270 E CB -0.421 29.314 29.700 0.058 0.000 0.756 270 E HN 0.409 nan 8.360 nan 0.000 0.459 271 L N 0.807 122.117 121.223 0.144 0.000 2.056 271 L HA -0.084 4.256 4.340 0.001 0.000 0.207 271 L C 2.814 179.817 176.870 0.221 0.000 1.078 271 L CA 1.075 56.021 54.840 0.177 0.000 0.749 271 L CB -0.579 41.606 42.059 0.210 0.000 0.901 271 L HN 0.301 nan 8.230 nan 0.000 0.433 272 A N -0.833 122.119 122.820 0.220 0.000 1.873 272 A HA -0.216 4.104 4.320 0.001 0.000 0.215 272 A C 2.158 179.790 177.584 0.081 0.000 1.186 272 A CA 1.301 53.385 52.037 0.080 0.000 0.616 272 A CB -0.800 18.148 19.000 -0.087 0.000 0.823 272 A HN 0.396 nan 8.150 nan 0.000 0.442 273 H N 0.062 119.196 119.070 0.106 0.000 2.353 273 H HA -0.089 4.467 4.556 0.001 0.000 0.300 273 H C 1.849 177.216 175.328 0.065 0.000 1.090 273 H CA 1.696 57.799 56.048 0.093 0.000 1.327 273 H CB -0.131 29.664 29.762 0.055 0.000 1.383 273 H HN 0.436 nan 8.280 nan 0.000 0.508 274 N N 0.666 119.453 118.700 0.146 0.000 2.166 274 N HA -0.090 4.651 4.740 0.001 0.000 0.186 274 N C 2.049 177.555 175.510 -0.008 0.000 1.019 274 N CA 1.145 54.234 53.050 0.066 0.000 0.856 274 N CB -0.322 38.192 38.487 0.046 0.000 0.993 274 N HN 0.317 nan 8.380 nan 0.000 0.426 275 A N -0.259 122.493 122.820 -0.114 0.000 1.897 275 A HA 0.053 4.373 4.320 0.001 0.000 0.215 275 A C 1.674 179.045 177.584 -0.354 0.000 1.181 275 A CA 0.897 52.722 52.037 -0.353 0.000 0.620 275 A CB -0.517 18.075 19.000 -0.681 0.000 0.821 275 A HN 0.262 nan 8.150 nan 0.000 0.443 276 F N -0.728 119.279 119.950 0.096 0.000 2.678 276 F HA 0.094 4.621 4.527 0.001 0.000 0.291 276 F C 1.721 177.659 175.800 0.230 0.000 1.123 276 F CA 0.077 58.198 58.000 0.202 0.000 1.395 276 F CB 0.042 39.030 39.000 -0.020 0.000 1.121 276 F HN 0.058 nan 8.300 nan 0.000 0.592 277 D N 0.481 121.051 120.400 0.284 0.000 2.116 277 D HA -0.156 4.484 4.640 0.001 0.000 0.193 277 D C 2.183 178.574 176.300 0.150 0.000 0.998 277 D CA 1.982 56.112 54.000 0.217 0.000 0.836 277 D CB -0.617 40.307 40.800 0.208 0.000 0.951 277 D HN 0.128 nan 8.370 nan 0.000 0.449 278 T N -0.291 114.322 114.554 0.098 0.000 2.812 278 T HA -0.070 4.280 4.350 0.001 0.000 0.264 278 T C 1.979 176.664 174.700 -0.025 0.000 1.042 278 T CA 1.634 63.753 62.100 0.031 0.000 1.140 278 T CB -0.372 68.499 68.868 0.004 0.000 0.870 278 T HN 0.160 nan 8.240 nan 0.000 0.445 279 T N 1.177 115.692 114.554 -0.066 0.000 2.851 279 T HA 0.101 4.451 4.350 0.001 0.000 0.262 279 T C 1.384 175.801 174.700 -0.473 0.000 1.043 279 T CA 0.923 62.824 62.100 -0.332 0.000 1.140 279 T CB -0.259 68.278 68.868 -0.551 0.000 0.872 279 T HN 0.365 nan 8.240 nan 0.000 0.446 280 F N 0.616 120.599 119.950 0.055 0.000 2.559 280 F HA 0.292 4.819 4.527 0.001 0.000 0.286 280 F C 1.125 176.939 175.800 0.023 0.000 1.108 280 F CA -0.482 57.539 58.000 0.036 0.000 1.436 280 F CB -0.412 38.611 39.000 0.039 0.000 1.130 280 F HN -0.051 nan 8.300 nan 0.000 0.584 281 Q N 0.771 120.697 119.800 0.210 0.000 2.457 281 Q HA -0.154 4.186 4.340 0.001 0.000 0.283 281 Q C -0.539 175.525 176.000 0.106 0.000 1.234 281 Q CA 0.442 56.322 55.803 0.129 0.000 0.877 281 Q CB -2.213 26.572 28.738 0.078 0.000 1.250 281 Q HN 0.378 nan 8.270 nan 0.000 0.481 282 V N -4.430 115.545 119.914 0.101 0.000 2.994 282 V HA 0.827 4.947 4.120 0.001 0.000 0.318 282 V C -2.285 173.788 176.094 -0.034 0.000 1.085 282 V CA -2.561 59.752 62.300 0.022 0.000 0.998 282 V CB 1.491 33.300 31.823 -0.023 0.000 1.063 282 V HN -0.121 nan 8.190 nan 0.000 0.447 283 P HA 0.494 nan 4.420 nan 0.000 0.271 283 P C -0.841 176.339 177.300 -0.200 0.000 1.218 283 P CA 0.096 63.147 63.100 -0.082 0.000 0.780 283 P CB 0.410 32.067 31.700 -0.073 0.000 0.901 284 I N 1.502 121.959 120.570 -0.188 0.000 2.474 284 I HA 0.634 4.804 4.170 0.001 0.000 0.294 284 I C 0.663 176.686 176.117 -0.157 0.000 1.005 284 I CA -0.299 60.831 61.300 -0.283 0.000 1.113 284 I CB 2.242 40.003 38.000 -0.397 0.000 1.289 284 I HN 0.387 nan 8.210 nan 0.000 0.436 285 G N 3.473 112.170 108.800 -0.173 0.000 2.680 285 G HA2 0.888 4.849 3.960 0.001 0.000 0.290 285 G HA3 0.888 4.849 3.960 0.001 0.000 0.290 285 G C -1.773 173.310 174.900 0.306 0.000 1.355 285 G CA -0.626 44.526 45.100 0.087 0.000 0.903 285 G HN 0.799 nan 8.290 nan 0.000 0.474 286 A N -0.131 122.943 122.820 0.424 0.000 2.569 286 A HA 0.884 5.205 4.320 0.001 0.000 0.290 286 A C -0.834 176.993 177.584 0.404 0.000 1.136 286 A CA -0.807 51.456 52.037 0.377 0.000 0.710 286 A CB 1.732 20.890 19.000 0.262 0.000 1.303 286 A HN 0.608 nan 8.150 nan 0.000 0.413 287 K N 0.407 120.962 120.400 0.258 0.000 2.259 287 K HA 0.716 5.036 4.320 0.001 0.000 0.249 287 K C -1.409 175.331 176.600 0.234 0.000 0.942 287 K CA -0.339 56.049 56.287 0.168 0.000 0.816 287 K CB 2.316 34.815 32.500 -0.003 0.000 1.155 287 K HN 0.543 nan 8.250 nan 0.000 0.428 288 I N 2.027 122.704 120.570 0.179 0.000 2.378 288 I HA 0.284 4.455 4.170 0.001 0.000 0.291 288 I C -0.052 176.151 176.117 0.142 0.000 0.992 288 I CA -0.811 60.608 61.300 0.198 0.000 1.154 288 I CB 1.865 39.908 38.000 0.073 0.000 1.315 288 I HN 0.707 nan 8.210 nan 0.000 0.448 289 A N 4.271 127.249 122.820 0.264 0.000 2.371 289 A HA 0.560 4.881 4.320 0.001 0.000 0.257 289 A C 0.622 178.241 177.584 0.059 0.000 1.089 289 A CA -0.278 51.864 52.037 0.175 0.000 0.794 289 A CB 0.357 19.567 19.000 0.351 0.000 1.029 289 A HN 0.893 nan 8.150 nan 0.000 0.488 290 G N 0.943 109.638 108.800 -0.175 0.000 2.807 290 G HA2 0.456 4.417 3.960 0.001 0.000 0.316 290 G HA3 0.456 4.417 3.960 0.001 0.000 0.316 290 G C -0.318 174.618 174.900 0.060 0.000 0.900 290 G CA -0.214 44.772 45.100 -0.191 0.000 1.499 290 G HN 0.662 nan 8.290 nan 0.000 0.484 291 V N 3.867 123.800 119.914 0.030 0.000 2.223 291 V HA 0.084 4.204 4.120 0.001 0.000 0.249 291 V C 1.149 177.064 176.094 -0.299 0.000 1.233 291 V CA -0.339 61.673 62.300 -0.480 0.000 1.131 291 V CB -0.823 30.737 31.823 -0.439 0.000 1.298 291 V HN 0.944 nan 8.190 nan 0.000 0.498 292 H N 1.251 120.311 119.070 -0.017 0.000 2.544 292 H HA 0.096 4.652 4.556 0.001 0.000 0.269 292 H C 0.629 176.145 175.328 0.312 0.000 0.970 292 H CA -0.537 55.627 56.048 0.194 0.000 1.219 292 H CB -0.145 29.746 29.762 0.214 0.000 1.421 292 H HN 0.639 nan 8.280 nan 0.000 0.555 293 W N 0.663 121.954 121.300 -0.015 0.000 2.237 293 W HA 0.397 5.057 4.660 0.001 0.000 0.335 293 W C -0.003 176.584 176.519 0.113 0.000 1.230 293 W CA -1.060 56.328 57.345 0.072 0.000 1.253 293 W CB 0.886 30.265 29.460 -0.135 0.000 1.129 293 W HN -0.015 nan 8.180 nan 0.000 0.590 294 Q N 0.216 120.201 119.800 0.309 0.000 2.481 294 Q HA -0.355 3.986 4.340 0.001 0.000 0.258 294 Q C 0.531 176.594 176.000 0.106 0.000 0.961 294 Q CA 1.715 57.621 55.803 0.172 0.000 1.121 294 Q CB -2.844 25.933 28.738 0.064 0.000 1.503 294 Q HN 0.935 nan 8.270 nan 0.000 0.544 295 Y N 2.195 122.550 120.300 0.092 0.000 2.109 295 Y HA -0.147 4.404 4.550 0.001 0.000 0.285 295 Y C 1.696 177.511 175.900 -0.142 0.000 1.131 295 Y CA 2.218 60.365 58.100 0.079 0.000 1.121 295 Y CB 0.125 38.703 38.460 0.197 0.000 0.987 295 Y HN 0.429 nan 8.280 nan 0.000 0.495 296 N N 0.388 119.252 118.700 0.273 0.000 2.376 296 N HA -0.024 4.716 4.740 0.001 0.000 0.249 296 N C -0.929 174.509 175.510 -0.121 0.000 1.140 296 N CA -0.089 53.021 53.050 0.100 0.000 0.870 296 N CB -0.889 37.786 38.487 0.314 0.000 1.124 296 N HN 0.262 nan 8.380 nan 0.000 0.505 297 N N 2.424 120.904 118.700 -0.366 0.000 2.483 297 N HA 0.072 4.812 4.740 0.001 0.000 0.264 297 N C -1.375 173.868 175.510 -0.445 0.000 1.197 297 N CA -1.075 51.490 53.050 -0.809 0.000 0.927 297 N CB 1.544 39.682 38.487 -0.582 0.000 1.065 297 N HN 0.101 nan 8.380 nan 0.000 0.461 298 P HA -0.031 nan 4.420 nan 0.000 0.218 298 P C 0.947 178.172 177.300 -0.125 0.000 1.152 298 P CA 1.106 64.103 63.100 -0.172 0.000 0.826 298 P CB 0.367 32.009 31.700 -0.095 0.000 0.790 299 T N 1.566 116.038 114.554 -0.137 0.000 2.770 299 T HA 0.040 4.391 4.350 0.001 0.000 0.258 299 T C 1.317 175.980 174.700 -0.063 0.000 1.039 299 T CA 0.904 62.964 62.100 -0.068 0.000 1.143 299 T CB -0.455 68.388 68.868 -0.042 0.000 0.866 299 T HN 0.196 nan 8.240 nan 0.000 0.428 300 I N 0.408 120.911 120.570 -0.113 0.000 2.503 300 I HA 0.441 4.612 4.170 0.001 0.000 0.277 300 I C -3.188 172.810 176.117 -0.199 0.000 1.078 300 I CA -3.022 58.212 61.300 -0.110 0.000 1.184 300 I CB 1.398 39.362 38.000 -0.061 0.000 1.353 300 I HN -0.200 nan 8.210 nan 0.000 0.490 301 P HA 0.035 nan 4.420 nan 0.000 0.265 301 P C -0.375 176.711 177.300 -0.357 0.000 1.222 301 P CA 0.541 63.405 63.100 -0.393 0.000 0.767 301 P CB -0.022 31.474 31.700 -0.341 0.000 0.801 302 H N 1.642 120.569 119.070 -0.239 0.000 2.819 302 H HA -0.133 4.423 4.556 0.001 0.000 0.315 302 H C 1.420 176.638 175.328 -0.184 0.000 1.242 302 H CA 0.904 56.821 56.048 -0.220 0.000 1.157 302 H CB -1.960 27.653 29.762 -0.248 0.000 1.451 302 H HN 0.677 nan 8.280 nan 0.000 0.430 303 G N -0.596 108.151 108.800 -0.088 0.000 2.708 303 G HA2 0.140 4.101 3.960 0.001 0.000 0.210 303 G HA3 0.140 4.101 3.960 0.001 0.000 0.210 303 G C 1.350 176.180 174.900 -0.117 0.000 1.141 303 G CA 0.800 45.849 45.100 -0.085 0.000 0.788 303 G HN 0.615 nan 8.290 nan 0.000 0.531 304 A N 0.037 122.743 122.820 -0.189 0.000 2.070 304 A HA 0.357 4.677 4.320 0.001 0.000 0.202 304 A C 1.885 179.287 177.584 -0.303 0.000 1.277 304 A CA 0.755 52.587 52.037 -0.341 0.000 0.872 304 A CB 0.264 18.729 19.000 -0.891 0.000 0.933 304 A HN 0.293 nan 8.150 nan 0.000 0.475 305 E N 0.733 120.823 120.200 -0.184 0.000 2.072 305 E HA -0.123 4.227 4.350 0.001 0.000 0.190 305 E C 1.777 178.348 176.600 -0.049 0.000 0.982 305 E CA 1.207 57.588 56.400 -0.032 0.000 0.803 305 E CB -0.107 29.651 29.700 0.097 0.000 0.755 305 E HN 0.496 nan 8.360 nan 0.000 0.453 306 K N 0.258 120.623 120.400 -0.058 0.000 2.026 306 K HA -0.121 4.199 4.320 0.001 0.000 0.208 306 K C -0.766 175.796 176.600 -0.063 0.000 1.048 306 K CA 1.372 57.659 56.287 -0.000 0.000 0.929 306 K CB -0.862 31.680 32.500 0.072 0.000 0.713 306 K HN 0.065 nan 8.250 nan 0.000 0.439 307 P HA -0.102 nan 4.420 nan 0.000 0.222 307 P C 0.537 177.778 177.300 -0.098 0.000 1.147 307 P CA 1.138 63.880 63.100 -0.597 0.000 0.790 307 P CB 0.113 31.421 31.700 -0.654 0.000 0.780 308 A N -1.021 121.740 122.820 -0.098 0.000 2.208 308 A HA 0.413 4.733 4.320 0.001 0.000 0.209 308 A C 1.731 179.173 177.584 -0.236 0.000 1.161 308 A CA 0.992 52.941 52.037 -0.147 0.000 0.782 308 A CB -1.086 17.767 19.000 -0.246 0.000 0.816 308 A HN 0.250 nan 8.150 nan 0.000 0.477 309 G N -2.499 106.271 108.800 -0.050 0.000 2.179 309 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 309 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 309 G C -0.220 174.678 174.900 -0.002 0.000 0.990 309 G CA 0.096 45.202 45.100 0.009 0.000 0.646 309 G HN 0.370 nan 8.290 nan 0.000 0.517 310 Y N 1.776 122.078 120.300 0.003 0.000 2.751 310 Y HA 0.440 4.991 4.550 0.001 0.000 0.333 310 Y C 1.136 176.830 175.900 -0.343 0.000 1.122 310 Y CA -1.159 56.799 58.100 -0.236 0.000 1.367 310 Y CB 0.079 38.374 38.460 -0.275 0.000 1.242 310 Y HN 0.298 nan 8.280 nan 0.000 0.505 311 N N 0.977 119.617 118.700 -0.099 0.000 2.508 311 N HA -0.087 4.653 4.740 0.001 0.000 0.186 311 N C -0.628 174.768 175.510 -0.190 0.000 1.034 311 N CA 0.458 53.444 53.050 -0.108 0.000 0.885 311 N CB 0.529 39.032 38.487 0.026 0.000 1.135 311 N HN 0.405 nan 8.380 nan 0.000 0.435 312 D N -0.182 120.131 120.400 -0.144 0.000 2.420 312 D HA 0.133 4.773 4.640 0.001 0.000 0.255 312 D C 0.210 176.482 176.300 -0.046 0.000 1.185 312 D CA -0.570 53.387 54.000 -0.071 0.000 0.904 312 D CB 0.220 41.035 40.800 0.025 0.000 1.102 312 D HN 0.113 nan 8.370 nan 0.000 0.534 313 Y N 1.585 121.903 120.300 0.029 0.000 2.165 313 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 313 Y C 2.627 178.529 175.900 0.004 0.000 1.155 313 Y CA 1.406 59.495 58.100 -0.019 0.000 1.164 313 Y CB 0.018 38.418 38.460 -0.099 0.000 0.978 313 Y HN 0.365 nan 8.280 nan 0.000 0.513 314 S N -0.977 114.830 115.700 0.179 0.000 2.356 314 S HA -0.268 4.203 4.470 0.001 0.000 0.223 314 S C 2.045 176.733 174.600 0.148 0.000 1.032 314 S CA 1.435 59.714 58.200 0.131 0.000 1.005 314 S CB -0.524 62.748 63.200 0.121 0.000 0.867 314 S HN 0.561 nan 8.310 nan 0.000 0.449 315 H N -0.102 119.013 119.070 0.076 0.000 2.389 315 H HA -0.025 4.531 4.556 0.001 0.000 0.299 315 H C 2.164 177.556 175.328 0.107 0.000 1.081 315 H CA 1.553 57.651 56.048 0.083 0.000 1.345 315 H CB -0.170 29.636 29.762 0.074 0.000 1.393 315 H HN 0.394 nan 8.280 nan 0.000 0.520 316 L N 0.957 122.296 121.223 0.193 0.000 2.093 316 L HA -0.125 4.215 4.340 0.001 0.000 0.208 316 L C 2.225 179.236 176.870 0.235 0.000 1.085 316 L CA 1.227 56.191 54.840 0.207 0.000 0.755 316 L CB -0.633 41.549 42.059 0.204 0.000 0.904 316 L HN 0.210 nan 8.230 nan 0.000 0.435 317 L N -0.898 120.404 121.223 0.131 0.000 2.217 317 L HA -0.134 4.207 4.340 0.001 0.000 0.211 317 L C 2.008 178.958 176.870 0.134 0.000 1.107 317 L CA 0.667 55.557 54.840 0.083 0.000 0.783 317 L CB -0.698 41.344 42.059 -0.028 0.000 0.919 317 L HN 0.246 nan 8.230 nan 0.000 0.442 318 D N 0.473 120.911 120.400 0.064 0.000 2.178 318 D HA -0.152 4.489 4.640 0.001 0.000 0.201 318 D C 2.222 178.545 176.300 0.039 0.000 0.980 318 D CA 1.383 55.390 54.000 0.011 0.000 0.842 318 D CB 0.083 40.820 40.800 -0.105 0.000 0.948 318 D HN 0.301 nan 8.370 nan 0.000 0.472 319 A N -0.030 122.835 122.820 0.074 0.000 1.930 319 A HA -0.133 4.187 4.320 0.001 0.000 0.217 319 A C 1.974 179.605 177.584 0.079 0.000 1.175 319 A CA 0.824 52.897 52.037 0.060 0.000 0.627 319 A CB -0.806 18.234 19.000 0.067 0.000 0.815 319 A HN 0.120 nan 8.150 nan 0.000 0.443 320 F N 0.101 120.062 119.950 0.018 0.000 2.146 320 F HA -0.076 4.452 4.527 0.001 0.000 0.298 320 F C 2.384 178.199 175.800 0.026 0.000 1.096 320 F CA 1.636 59.657 58.000 0.035 0.000 1.275 320 F CB -0.082 38.944 39.000 0.043 0.000 1.008 320 F HN 0.048 nan 8.300 nan 0.000 0.480 321 K N 0.356 120.879 120.400 0.205 0.000 2.026 321 K HA -0.115 4.205 4.320 0.001 0.000 0.208 321 K C 2.212 178.844 176.600 0.053 0.000 1.048 321 K CA 1.573 57.923 56.287 0.106 0.000 0.929 321 K CB -0.549 31.993 32.500 0.070 0.000 0.713 321 K HN 0.171 nan 8.250 nan 0.000 0.439 322 S N 0.561 116.281 115.700 0.033 0.000 2.368 322 S HA -0.106 4.364 4.470 0.001 0.000 0.225 322 S C 1.940 176.529 174.600 -0.019 0.000 1.030 322 S CA 1.216 59.416 58.200 -0.000 0.000 0.999 322 S CB -0.189 63.007 63.200 -0.007 0.000 0.844 322 S HN 0.478 nan 8.310 nan 0.000 0.459 323 A N 0.803 123.613 122.820 -0.016 0.000 2.209 323 A HA 0.066 4.387 4.320 0.001 0.000 0.212 323 A C 0.677 178.268 177.584 0.013 0.000 1.158 323 A CA 0.485 52.509 52.037 -0.022 0.000 0.742 323 A CB -0.446 18.512 19.000 -0.069 0.000 0.790 323 A HN 0.493 nan 8.150 nan 0.000 0.472 324 K N -1.282 119.130 120.400 0.020 0.000 3.162 324 K HA -0.153 4.168 4.320 0.001 0.000 0.268 324 K C -0.975 175.762 176.600 0.229 0.000 1.062 324 K CA 0.650 56.967 56.287 0.050 0.000 0.769 324 K CB -2.104 30.290 32.500 -0.176 0.000 1.274 324 K HN 0.514 nan 8.250 nan 0.000 0.478 325 L N 0.762 122.098 121.223 0.188 0.000 2.346 325 L HA 0.376 4.717 4.340 0.001 0.000 0.276 325 L C 0.317 177.347 176.870 0.266 0.000 1.006 325 L CA -1.128 53.831 54.840 0.198 0.000 0.817 325 L CB 1.526 43.643 42.059 0.097 0.000 1.272 325 L HN -0.007 nan 8.230 nan 0.000 0.421 326 D N 1.255 121.776 120.400 0.202 0.000 2.339 326 D HA 0.320 4.961 4.640 0.001 0.000 0.245 326 D C -0.508 175.961 176.300 0.281 0.000 1.115 326 D CA -0.003 54.107 54.000 0.182 0.000 0.917 326 D CB 2.371 43.231 40.800 0.100 0.000 1.192 326 D HN 0.078 nan 8.370 nan 0.000 0.428 327 V N 1.134 121.151 119.914 0.172 0.000 2.581 327 V HA 0.527 4.647 4.120 0.001 0.000 0.303 327 V C -0.592 175.582 176.094 0.132 0.000 1.041 327 V CA -0.162 62.191 62.300 0.089 0.000 0.907 327 V CB 2.017 33.652 31.823 -0.313 0.000 0.994 327 V HN 0.541 nan 8.190 nan 0.000 0.442 328 T N 7.054 121.714 114.554 0.177 0.000 2.807 328 T HA 0.580 4.930 4.350 0.001 0.000 0.279 328 T C -1.215 173.613 174.700 0.214 0.000 0.993 328 T CA -0.034 62.190 62.100 0.206 0.000 0.970 328 T CB 1.107 70.061 68.868 0.144 0.000 0.950 328 T HN 0.537 nan 8.240 nan 0.000 0.441 329 F N 2.425 122.436 119.950 0.102 0.000 2.579 329 F HA 0.694 5.221 4.527 0.001 0.000 0.324 329 F C 0.644 176.522 175.800 0.131 0.000 1.058 329 F CA -0.511 57.535 58.000 0.078 0.000 0.944 329 F CB 1.731 40.767 39.000 0.059 0.000 1.245 329 F HN 0.657 nan 8.300 nan 0.000 0.477 330 T N -1.728 112.449 114.554 -0.629 0.000 2.844 330 T HA 0.370 4.720 4.350 0.001 0.000 0.274 330 T C 0.164 174.699 174.700 -0.276 0.000 0.991 330 T CA -0.124 61.792 62.100 -0.307 0.000 0.983 330 T CB 0.846 69.572 68.868 -0.237 0.000 1.310 330 T HN 0.962 nan 8.240 nan 0.000 0.596 331 C N -0.016 119.228 119.300 -0.094 0.000 4.417 331 C HA -0.102 4.359 4.460 0.001 0.000 0.284 331 C C 2.008 176.986 174.990 -0.020 0.000 1.379 331 C CA 0.141 59.132 59.018 -0.046 0.000 1.918 331 C CB -3.119 24.589 27.740 -0.054 0.000 1.280 331 C HN 0.820 nan 8.230 nan 0.000 0.783 332 L N 1.244 122.470 121.223 0.005 0.000 2.191 332 L HA -0.150 4.190 4.340 0.001 0.000 0.212 332 L C 2.720 179.519 176.870 -0.118 0.000 1.103 332 L CA 2.391 57.179 54.840 -0.087 0.000 0.769 332 L CB -0.508 41.437 42.059 -0.190 0.000 0.908 332 L HN 0.727 nan 8.230 nan 0.000 0.438 333 E N 0.586 120.749 120.200 -0.063 0.000 2.358 333 E HA -0.098 4.253 4.350 0.001 0.000 0.195 333 E C 0.945 177.497 176.600 -0.079 0.000 1.010 333 E CA 0.290 56.649 56.400 -0.068 0.000 0.856 333 E CB 0.050 29.742 29.700 -0.013 0.000 0.795 333 E HN 0.427 nan 8.360 nan 0.000 0.504 334 M N 0.635 120.179 119.600 -0.093 0.000 2.267 334 M HA 0.282 4.763 4.480 0.001 0.000 0.303 334 M C 0.355 176.591 176.300 -0.106 0.000 1.164 334 M CA -0.237 54.993 55.300 -0.116 0.000 1.060 334 M CB 1.665 34.151 32.600 -0.191 0.000 1.455 334 M HN -0.165 nan 8.290 nan 0.000 0.483 335 T N -0.958 113.538 114.554 -0.098 0.000 2.916 335 T HA 0.289 4.640 4.350 0.001 0.000 0.292 335 T C -1.163 173.493 174.700 -0.073 0.000 1.064 335 T CA -0.868 61.189 62.100 -0.073 0.000 1.011 335 T CB 1.144 69.986 68.868 -0.043 0.000 1.152 335 T HN 0.579 nan 8.240 nan 0.000 0.510 336 D N 2.066 122.433 120.400 -0.056 0.000 2.399 336 D HA 0.299 4.939 4.640 0.001 0.000 0.241 336 D C 0.618 176.910 176.300 -0.012 0.000 1.133 336 D CA 0.150 54.124 54.000 -0.042 0.000 0.890 336 D CB 1.343 42.120 40.800 -0.038 0.000 1.201 336 D HN 0.514 nan 8.370 nan 0.000 0.432 337 K N -0.205 120.201 120.400 0.011 0.000 2.606 337 K HA 0.196 4.517 4.320 0.001 0.000 0.199 337 K C 1.081 177.701 176.600 0.034 0.000 1.403 337 K CA 0.178 56.477 56.287 0.020 0.000 1.011 337 K CB 0.310 32.827 32.500 0.029 0.000 1.623 337 K HN 0.478 nan 8.250 nan 0.000 0.512 338 G N 2.645 111.486 108.800 0.069 0.000 2.321 338 G HA2 -0.287 3.674 3.960 0.001 0.000 0.287 338 G HA3 -0.287 3.674 3.960 0.001 0.000 0.287 338 G C -0.072 174.861 174.900 0.055 0.000 1.018 338 G CA 0.910 46.085 45.100 0.126 0.000 0.855 338 G HN 0.409 nan 8.290 nan 0.000 0.507 339 S N -1.498 114.136 115.700 -0.109 0.000 2.638 339 S HA 0.686 5.157 4.470 0.001 0.000 0.302 339 S C -0.192 174.042 174.600 -0.610 0.000 1.096 339 S CA -1.081 56.970 58.200 -0.248 0.000 0.953 339 S CB 2.066 65.213 63.200 -0.088 0.000 1.107 339 S HN 0.959 nan 8.310 nan 0.000 0.503 340 Y N 2.985 122.832 120.300 -0.755 0.000 2.578 340 Y HA 0.295 4.846 4.550 0.001 0.000 0.339 340 Y C -1.216 174.496 175.900 -0.312 0.000 1.231 340 Y CA -0.846 56.847 58.100 -0.679 0.000 1.461 340 Y CB 0.744 39.053 38.460 -0.251 0.000 1.323 340 Y HN 0.587 nan 8.280 nan 0.000 0.590 341 P HA 0.044 nan 4.420 nan 0.000 0.252 341 P C 0.161 177.155 177.300 -0.510 0.000 1.218 341 P CA 0.775 63.150 63.100 -1.208 0.000 0.807 341 P CB 0.528 31.536 31.700 -1.154 0.000 1.072 342 E N -0.351 119.625 120.200 -0.373 0.000 2.072 342 E HA -0.097 4.253 4.350 0.001 0.000 0.190 342 E C -0.081 176.578 176.600 0.099 0.000 0.982 342 E CA 0.480 56.785 56.400 -0.158 0.000 0.803 342 E CB -0.950 28.681 29.700 -0.116 0.000 0.755 342 E HN 0.167 nan 8.360 nan 0.000 0.453 343 Y N 0.324 120.663 120.300 0.066 0.000 3.234 343 Y HA -0.254 4.297 4.550 0.001 0.000 0.207 343 Y C -0.003 176.019 175.900 0.204 0.000 1.316 343 Y CA 0.373 58.550 58.100 0.127 0.000 1.309 343 Y CB -2.062 36.464 38.460 0.110 0.000 1.408 343 Y HN -0.074 nan 8.280 nan 0.000 0.544 344 S N 1.493 117.361 115.700 0.281 0.000 2.416 344 S HA 0.515 4.986 4.470 0.001 0.000 0.287 344 S C 0.377 175.093 174.600 0.194 0.000 1.139 344 S CA -0.661 57.762 58.200 0.370 0.000 1.058 344 S CB 0.155 63.629 63.200 0.457 0.000 0.967 344 S HN 0.304 nan 8.310 nan 0.000 0.495 345 M N 7.367 127.030 119.600 0.105 0.000 3.003 345 M HA 0.289 4.769 4.480 0.001 0.000 0.221 345 M C -2.270 173.901 176.300 -0.216 0.000 1.126 345 M CA -2.273 52.928 55.300 -0.164 0.000 0.778 345 M CB 0.215 32.516 32.600 -0.500 0.000 1.380 345 M HN 0.328 nan 8.290 nan 0.000 0.508 346 P HA -0.162 nan 4.420 nan 0.000 0.213 346 P C 1.530 178.774 177.300 -0.094 0.000 1.170 346 P CA 1.470 64.495 63.100 -0.125 0.000 0.898 346 P CB 0.255 31.772 31.700 -0.306 0.000 0.787 347 K N -1.006 119.326 120.400 -0.114 0.000 2.147 347 K HA -0.116 4.205 4.320 0.001 0.000 0.205 347 K C 1.837 178.359 176.600 -0.130 0.000 1.049 347 K CA 1.724 57.949 56.287 -0.104 0.000 0.936 347 K CB -0.554 31.898 32.500 -0.079 0.000 0.722 347 K HN 0.031 nan 8.250 nan 0.000 0.446 348 T N 1.570 116.028 114.554 -0.161 0.000 2.777 348 T HA -0.083 4.267 4.350 0.001 0.000 0.266 348 T C 1.663 176.262 174.700 -0.168 0.000 1.040 348 T CA 0.882 62.884 62.100 -0.162 0.000 1.141 348 T CB -0.076 68.666 68.868 -0.209 0.000 0.868 348 T HN 0.173 nan 8.240 nan 0.000 0.444 349 L N 0.952 122.052 121.223 -0.205 0.000 1.970 349 L HA -0.145 4.195 4.340 0.001 0.000 0.212 349 L C 2.582 179.313 176.870 -0.231 0.000 1.071 349 L CA 1.456 56.225 54.840 -0.118 0.000 0.751 349 L CB -0.511 41.582 42.059 0.056 0.000 0.889 349 L HN 0.141 nan 8.230 nan 0.000 0.432 350 V N -0.200 119.657 119.914 -0.096 0.000 2.282 350 V HA -0.388 3.733 4.120 0.001 0.000 0.249 350 V C 2.448 178.361 176.094 -0.302 0.000 1.057 350 V CA 2.131 64.347 62.300 -0.140 0.000 1.032 350 V CB -0.727 31.138 31.823 0.069 0.000 0.645 350 V HN 0.563 nan 8.190 nan 0.000 0.447 351 Q N -0.423 119.180 119.800 -0.330 0.000 2.124 351 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 351 Q C 2.246 178.114 176.000 -0.221 0.000 0.977 351 Q CA 1.618 57.173 55.803 -0.413 0.000 0.850 351 Q CB -0.330 28.217 28.738 -0.318 0.000 0.901 351 Q HN 0.709 nan 8.270 nan 0.000 0.429 352 N N 0.297 118.873 118.700 -0.207 0.000 2.058 352 N HA -0.144 4.596 4.740 0.001 0.000 0.191 352 N C 1.813 177.166 175.510 -0.262 0.000 1.037 352 N CA 0.992 53.941 53.050 -0.168 0.000 0.848 352 N CB 0.063 38.465 38.487 -0.141 0.000 1.021 352 N HN 0.155 nan 8.380 nan 0.000 0.422 353 I N 1.751 122.034 120.570 -0.478 0.000 2.163 353 I HA -0.203 3.968 4.170 0.001 0.000 0.243 353 I C 2.602 178.488 176.117 -0.385 0.000 1.085 353 I CA 0.828 61.784 61.300 -0.574 0.000 1.347 353 I CB -1.758 35.600 38.000 -1.070 0.000 1.044 353 I HN 0.061 nan 8.210 nan 0.000 0.408 354 A N 0.495 123.111 122.820 -0.340 0.000 1.917 354 A HA -0.238 4.082 4.320 0.001 0.000 0.219 354 A C 2.456 179.979 177.584 -0.102 0.000 1.182 354 A CA 2.658 54.554 52.037 -0.236 0.000 0.633 354 A CB -1.174 17.769 19.000 -0.095 0.000 0.819 354 A HN 0.454 nan 8.150 nan 0.000 0.448 355 T N 0.471 114.999 114.554 -0.043 0.000 2.674 355 T HA -0.117 4.234 4.350 0.001 0.000 0.265 355 T C 1.850 176.534 174.700 -0.027 0.000 1.039 355 T CA 1.561 63.669 62.100 0.015 0.000 1.150 355 T CB -0.460 68.431 68.868 0.038 0.000 0.864 355 T HN 0.375 nan 8.240 nan 0.000 0.427 356 L N 0.803 121.988 121.223 -0.064 0.000 2.012 356 L HA -0.158 4.182 4.340 0.001 0.000 0.210 356 L C 3.074 179.903 176.870 -0.068 0.000 1.073 356 L CA 1.422 56.229 54.840 -0.055 0.000 0.748 356 L CB -0.772 41.246 42.059 -0.067 0.000 0.891 356 L HN 0.257 nan 8.230 nan 0.000 0.431 357 A N 0.313 123.059 122.820 -0.122 0.000 1.865 357 A HA -0.235 4.085 4.320 0.001 0.000 0.217 357 A C 2.075 179.611 177.584 -0.081 0.000 1.191 357 A CA 2.130 54.092 52.037 -0.126 0.000 0.623 357 A CB -0.677 18.201 19.000 -0.203 0.000 0.826 357 A HN 0.472 nan 8.150 nan 0.000 0.444 358 N N -0.104 118.551 118.700 -0.076 0.000 2.223 358 N HA -0.126 4.615 4.740 0.001 0.000 0.185 358 N C 1.623 177.125 175.510 -0.014 0.000 1.016 358 N CA 1.414 54.441 53.050 -0.039 0.000 0.863 358 N CB -0.385 38.088 38.487 -0.023 0.000 0.983 358 N HN 0.678 nan 8.380 nan 0.000 0.429 359 E N 0.887 121.082 120.200 -0.009 0.000 2.072 359 E HA -0.082 4.268 4.350 0.001 0.000 0.191 359 E C 1.340 177.943 176.600 0.006 0.000 0.985 359 E CA 0.913 57.316 56.400 0.006 0.000 0.801 359 E CB 0.026 29.733 29.700 0.012 0.000 0.750 359 E HN 0.361 nan 8.360 nan 0.000 0.452 360 K N -0.445 119.954 120.400 -0.002 0.000 2.459 360 K HA 0.057 4.377 4.320 0.001 0.000 0.193 360 K C 0.840 177.443 176.600 0.005 0.000 1.030 360 K CA 0.473 56.763 56.287 0.004 0.000 1.026 360 K CB 0.516 33.017 32.500 0.003 0.000 0.809 360 K HN 0.212 nan 8.250 nan 0.000 0.504 361 G N 2.222 111.021 108.800 -0.002 0.000 2.225 361 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 361 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 361 G C -0.080 174.822 174.900 0.004 0.000 1.060 361 G CA -0.170 44.931 45.100 0.002 0.000 0.833 361 G HN 0.239 nan 8.290 nan 0.000 0.498 362 I N 0.273 120.838 120.570 -0.008 0.000 2.359 362 I HA 0.312 4.483 4.170 0.001 0.000 0.294 362 I C 0.971 177.077 176.117 -0.019 0.000 0.987 362 I CA -1.144 60.155 61.300 -0.001 0.000 1.225 362 I CB 1.761 39.753 38.000 -0.013 0.000 1.366 362 I HN -0.111 nan 8.210 nan 0.000 0.466 363 V N 6.945 126.866 119.914 0.010 0.000 2.521 363 V HA 0.031 4.151 4.120 0.001 0.000 0.286 363 V C 0.051 176.142 176.094 -0.006 0.000 1.034 363 V CA -0.040 62.267 62.300 0.012 0.000 1.045 363 V CB 0.963 32.812 31.823 0.044 0.000 0.974 363 V HN 0.348 nan 8.190 nan 0.000 0.480 364 L N 6.374 127.561 121.223 -0.060 0.000 2.317 364 L HA 0.620 4.960 4.340 0.001 0.000 0.281 364 L C -0.293 176.592 176.870 0.025 0.000 1.024 364 L CA 0.183 54.940 54.840 -0.139 0.000 0.810 364 L CB 1.724 43.504 42.059 -0.466 0.000 1.240 364 L HN 0.737 nan 8.230 nan 0.000 0.427 365 N N 1.884 120.699 118.700 0.192 0.000 2.321 365 N HA 0.872 5.613 4.740 0.001 0.000 0.290 365 N C -0.957 174.925 175.510 0.619 0.000 1.212 365 N CA -0.584 52.736 53.050 0.450 0.000 0.767 365 N CB 2.110 40.832 38.487 0.391 0.000 1.494 365 N HN 0.762 nan 8.380 nan 0.000 0.479 366 G N -0.451 108.738 108.800 0.648 0.000 2.642 366 G HA2 0.717 4.677 3.960 0.001 0.000 0.293 366 G HA3 0.717 4.677 3.960 0.001 0.000 0.293 366 G C -1.385 173.689 174.900 0.290 0.000 1.341 366 G CA -0.394 45.010 45.100 0.507 0.000 0.916 366 G HN 0.481 nan 8.290 nan 0.000 0.474 367 E N -0.483 119.839 120.200 0.203 0.000 2.446 367 E HA 0.261 4.612 4.350 0.001 0.000 0.276 367 E C -0.910 175.821 176.600 0.218 0.000 0.969 367 E CA -1.051 55.357 56.400 0.013 0.000 0.800 367 E CB 2.154 31.821 29.700 -0.054 0.000 1.341 367 E HN 0.631 nan 8.360 nan 0.000 0.460 368 N N 0.262 119.083 118.700 0.202 0.000 2.487 368 N HA 0.310 5.051 4.740 0.001 0.000 0.292 368 N C 0.100 175.662 175.510 0.087 0.000 1.108 368 N CA -0.158 53.021 53.050 0.216 0.000 0.956 368 N CB 1.850 40.520 38.487 0.305 0.000 1.176 368 N HN 0.500 nan 8.380 nan 0.000 0.484 369 A N 2.199 125.051 122.820 0.054 0.000 1.854 369 A HA 0.137 4.458 4.320 0.001 0.000 0.214 369 A C 1.058 178.660 177.584 0.031 0.000 1.192 369 A CA 0.705 52.762 52.037 0.033 0.000 0.611 369 A CB -0.283 18.738 19.000 0.035 0.000 0.832 369 A HN 0.653 nan 8.150 nan 0.000 0.442 370 L N -0.971 120.266 121.223 0.023 0.000 2.304 370 L HA 0.376 4.717 4.340 0.001 0.000 0.268 370 L C -0.019 176.871 176.870 0.033 0.000 1.010 370 L CA -0.883 53.965 54.840 0.014 0.000 0.813 370 L CB 1.796 43.844 42.059 -0.018 0.000 1.315 370 L HN 0.021 nan 8.230 nan 0.000 0.445 371 S N 1.374 117.092 115.700 0.029 0.000 2.525 371 S HA 0.246 4.716 4.470 0.001 0.000 0.285 371 S C -0.083 174.528 174.600 0.019 0.000 1.283 371 S CA -0.191 58.034 58.200 0.040 0.000 1.072 371 S CB -0.256 62.966 63.200 0.036 0.000 0.867 371 S HN 0.224 nan 8.310 nan 0.000 0.492 372 I N 2.779 123.366 120.570 0.028 0.000 2.371 372 I HA 0.309 4.479 4.170 0.001 0.000 0.290 372 I C 1.275 177.328 176.117 -0.107 0.000 1.028 372 I CA -0.134 61.125 61.300 -0.068 0.000 1.345 372 I CB 1.113 39.043 38.000 -0.116 0.000 1.407 372 I HN 0.800 nan 8.210 nan 0.000 0.501 373 G N 4.832 113.557 108.800 -0.124 0.000 3.441 373 G HA2 0.069 4.029 3.960 0.001 0.000 0.263 373 G HA3 0.069 4.029 3.960 0.001 0.000 0.263 373 G C 0.020 174.846 174.900 -0.124 0.000 1.014 373 G CA -0.031 45.016 45.100 -0.089 0.000 0.833 373 G HN 0.531 nan 8.290 nan 0.000 0.514 374 N N 0.655 119.223 118.700 -0.219 0.000 2.264 374 N HA 0.098 4.838 4.740 0.001 0.000 0.288 374 N C 1.022 176.349 175.510 -0.304 0.000 1.094 374 N CA -0.376 52.564 53.050 -0.184 0.000 0.817 374 N CB 2.199 40.619 38.487 -0.112 0.000 1.604 374 N HN 0.219 nan 8.380 nan 0.000 0.473 375 E N 1.472 121.576 120.200 -0.160 0.000 2.338 375 E HA -0.097 4.253 4.350 0.001 0.000 0.197 375 E C 0.185 176.774 176.600 -0.019 0.000 1.007 375 E CA 0.970 57.340 56.400 -0.050 0.000 0.849 375 E CB 0.149 29.917 29.700 0.114 0.000 0.774 375 E HN 0.458 nan 8.360 nan 0.000 0.506 376 E N 1.630 121.799 120.200 -0.051 0.000 2.110 376 E HA -0.191 4.160 4.350 0.001 0.000 0.193 376 E C 1.836 178.409 176.600 -0.046 0.000 0.988 376 E CA 1.291 57.672 56.400 -0.031 0.000 0.804 376 E CB -0.116 29.564 29.700 -0.034 0.000 0.745 376 E HN 0.585 nan 8.360 nan 0.000 0.458 377 E N -0.262 119.880 120.200 -0.097 0.000 2.106 377 E HA -0.152 4.198 4.350 0.001 0.000 0.192 377 E C 1.954 178.535 176.600 -0.032 0.000 0.984 377 E CA 0.611 56.956 56.400 -0.092 0.000 0.806 377 E CB -0.196 29.423 29.700 -0.136 0.000 0.750 377 E HN 0.251 nan 8.360 nan 0.000 0.458 378 Y N 1.560 121.829 120.300 -0.051 0.000 2.224 378 Y HA -0.156 4.395 4.550 0.001 0.000 0.289 378 Y C 2.050 177.846 175.900 -0.172 0.000 1.146 378 Y CA 0.823 58.864 58.100 -0.098 0.000 1.182 378 Y CB -0.312 38.122 38.460 -0.043 0.000 0.983 378 Y HN -0.060 nan 8.280 nan 0.000 0.524 379 K N -0.329 120.101 120.400 0.051 0.000 2.097 379 K HA -0.156 4.165 4.320 0.001 0.000 0.206 379 K C 2.243 178.795 176.600 -0.080 0.000 1.049 379 K CA 1.207 57.480 56.287 -0.022 0.000 0.933 379 K CB -0.161 32.341 32.500 0.003 0.000 0.717 379 K HN 0.237 nan 8.250 nan 0.000 0.442 380 R N 0.473 120.926 120.500 -0.079 0.000 2.075 380 R HA -0.084 4.257 4.340 0.001 0.000 0.232 380 R C 2.296 178.477 176.300 -0.199 0.000 1.126 380 R CA 1.135 57.172 56.100 -0.105 0.000 0.963 380 R CB -0.337 29.914 30.300 -0.081 0.000 0.858 380 R HN -0.001 nan 8.270 nan 0.000 0.435 381 V N 1.001 120.756 119.914 -0.265 0.000 2.343 381 V HA -0.252 3.868 4.120 0.001 0.000 0.247 381 V C 2.444 178.154 176.094 -0.640 0.000 1.051 381 V CA 1.945 63.951 62.300 -0.490 0.000 1.036 381 V CB -0.751 30.662 31.823 -0.682 0.000 0.654 381 V HN 0.409 nan 8.190 nan 0.000 0.451 382 A N -0.377 122.113 122.820 -0.550 0.000 1.883 382 A HA -0.302 4.019 4.320 0.001 0.000 0.217 382 A C 2.331 179.614 177.584 -0.502 0.000 1.186 382 A CA 2.115 53.760 52.037 -0.654 0.000 0.624 382 A CB -0.571 18.264 19.000 -0.275 0.000 0.822 382 A HN 0.611 nan 8.150 nan 0.000 0.444 383 E N -1.053 118.982 120.200 -0.275 0.000 2.085 383 E HA -0.217 4.134 4.350 0.001 0.000 0.194 383 E C 1.975 178.457 176.600 -0.197 0.000 0.994 383 E CA 1.554 57.846 56.400 -0.181 0.000 0.801 383 E CB -0.160 29.503 29.700 -0.063 0.000 0.743 383 E HN 0.478 nan 8.360 nan 0.000 0.453 384 M N 0.369 119.836 119.600 -0.221 0.000 2.098 384 M HA -0.047 4.433 4.480 0.001 0.000 0.262 384 M C 2.500 178.672 176.300 -0.213 0.000 1.072 384 M CA 1.454 56.680 55.300 -0.124 0.000 1.133 384 M CB -1.436 30.990 32.600 -0.289 0.000 1.344 384 M HN 0.171 nan 8.290 nan 0.000 0.414 385 A N -0.197 122.245 122.820 -0.630 0.000 1.883 385 A HA -0.144 4.177 4.320 0.001 0.000 0.217 385 A C 1.979 179.376 177.584 -0.313 0.000 1.186 385 A CA 1.528 53.169 52.037 -0.660 0.000 0.624 385 A CB -1.168 17.223 19.000 -1.015 0.000 0.822 385 A HN 0.498 nan 8.150 nan 0.000 0.444 386 F N -0.872 118.926 119.950 -0.253 0.000 2.797 386 F HA 0.085 4.613 4.527 0.001 0.000 0.302 386 F C 1.923 177.584 175.800 -0.232 0.000 1.130 386 F CA -0.051 57.792 58.000 -0.261 0.000 1.387 386 F CB 0.143 38.945 39.000 -0.330 0.000 1.107 386 F HN 0.226 nan 8.300 nan 0.000 0.577 387 N N -1.412 117.212 118.700 -0.126 0.000 2.382 387 N HA 0.022 4.763 4.740 0.001 0.000 0.200 387 N C 0.375 175.628 175.510 -0.427 0.000 1.122 387 N CA 0.422 53.236 53.050 -0.395 0.000 0.870 387 N CB 0.233 38.171 38.487 -0.914 0.000 1.176 387 N HN 0.256 nan 8.380 nan 0.000 0.474 388 Y N 1.076 121.404 120.300 0.047 0.000 2.625 388 Y HA 0.213 4.763 4.550 0.001 0.000 0.285 388 Y C 0.334 176.311 175.900 0.128 0.000 1.168 388 Y CA -0.403 57.782 58.100 0.142 0.000 1.250 388 Y CB -0.135 38.485 38.460 0.266 0.000 1.130 388 Y HN -0.051 nan 8.280 nan 0.000 0.526 389 N N 0.028 118.843 118.700 0.192 0.000 2.754 389 N HA -0.244 4.496 4.740 0.001 0.000 0.248 389 N C -1.064 174.535 175.510 0.148 0.000 1.093 389 N CA 0.175 53.304 53.050 0.132 0.000 0.699 389 N CB -1.631 36.880 38.487 0.041 0.000 1.016 389 N HN 0.160 nan 8.380 nan 0.000 0.552 390 F N -0.131 119.887 119.950 0.113 0.000 2.484 390 F HA 0.382 4.909 4.527 0.001 0.000 0.360 390 F C 1.766 177.703 175.800 0.228 0.000 1.101 390 F CA 0.299 58.395 58.000 0.160 0.000 1.251 390 F CB 0.701 39.800 39.000 0.165 0.000 1.132 390 F HN 0.209 nan 8.300 nan 0.000 0.570 391 A N 2.558 125.575 122.820 0.329 0.000 2.123 391 A HA 0.500 4.821 4.320 0.001 0.000 0.214 391 A C 0.975 178.722 177.584 0.272 0.000 1.152 391 A CA 0.944 53.139 52.037 0.265 0.000 0.728 391 A CB -0.562 18.531 19.000 0.156 0.000 0.814 391 A HN 0.880 nan 8.150 nan 0.000 0.464 392 G N -2.008 107.015 108.800 0.372 0.000 2.632 392 G HA2 0.455 4.416 3.960 0.001 0.000 0.292 392 G HA3 0.455 4.416 3.960 0.001 0.000 0.292 392 G C -1.724 173.399 174.900 0.372 0.000 1.465 392 G CA -0.487 44.717 45.100 0.172 0.000 0.824 392 G HN 0.409 nan 8.290 nan 0.000 0.509 393 F N 1.244 121.218 119.950 0.040 0.000 2.539 393 F HA 0.729 5.256 4.527 0.001 0.000 0.318 393 F C -0.349 175.549 175.800 0.165 0.000 1.135 393 F CA -0.603 57.490 58.000 0.156 0.000 0.915 393 F CB 2.449 41.559 39.000 0.183 0.000 1.176 393 F HN 0.424 nan 8.300 nan 0.000 0.440 394 T N 7.402 121.539 114.554 -0.696 0.000 2.771 394 T HA 0.453 4.803 4.350 0.001 0.000 0.281 394 T C -0.976 173.283 174.700 -0.735 0.000 0.982 394 T CA -0.398 61.461 62.100 -0.402 0.000 0.978 394 T CB 1.142 69.981 68.868 -0.049 0.000 0.930 394 T HN 0.580 nan 8.240 nan 0.000 0.447 395 L N 4.788 125.818 121.223 -0.322 0.000 2.276 395 L HA 0.610 4.950 4.340 0.001 0.000 0.286 395 L C -0.730 176.102 176.870 -0.064 0.000 1.061 395 L CA -0.511 54.257 54.840 -0.120 0.000 0.807 395 L CB 0.634 42.735 42.059 0.069 0.000 1.177 395 L HN 0.641 nan 8.230 nan 0.000 0.429 396 L N 6.574 127.795 121.223 -0.004 0.000 2.287 396 L HA 0.658 4.999 4.340 0.001 0.000 0.287 396 L C -0.633 176.270 176.870 0.055 0.000 1.022 396 L CA -0.321 54.528 54.840 0.015 0.000 0.814 396 L CB 0.603 42.672 42.059 0.016 0.000 1.217 396 L HN 0.864 nan 8.230 nan 0.000 0.420 397 R N 2.766 123.295 120.500 0.049 0.000 2.764 397 R HA 0.162 4.503 4.340 0.001 0.000 0.270 397 R C 0.151 176.484 176.300 0.054 0.000 1.014 397 R CA -0.556 55.571 56.100 0.045 0.000 0.904 397 R CB 1.107 31.449 30.300 0.069 0.000 1.236 397 R HN 0.617 nan 8.270 nan 0.000 0.466 398 Y N 1.822 122.063 120.300 -0.097 0.000 1.876 398 Y HA -0.503 4.048 4.550 0.001 0.000 0.218 398 Y C 2.324 178.130 175.900 -0.157 0.000 1.157 398 Y CA 3.087 61.106 58.100 -0.136 0.000 1.004 398 Y CB -0.040 38.388 38.460 -0.053 0.000 0.825 398 Y HN 0.669 nan 8.280 nan 0.000 0.532 399 Q N -0.321 119.616 119.800 0.228 0.000 2.308 399 Q HA -0.224 4.116 4.340 0.001 0.000 0.209 399 Q C 1.459 177.483 176.000 0.040 0.000 0.985 399 Q CA 1.860 57.729 55.803 0.110 0.000 0.881 399 Q CB -0.735 28.253 28.738 0.417 0.000 0.917 399 Q HN 0.604 nan 8.270 nan 0.000 0.443 400 D N 1.315 121.738 120.400 0.038 0.000 2.097 400 D HA -0.110 4.531 4.640 0.001 0.000 0.195 400 D C 2.156 178.476 176.300 0.034 0.000 0.989 400 D CA 2.098 56.134 54.000 0.060 0.000 0.827 400 D CB 0.011 40.853 40.800 0.070 0.000 0.966 400 D HN 0.400 nan 8.370 nan 0.000 0.456 401 V N -2.080 117.805 119.914 -0.048 0.000 3.307 401 V HA 0.109 4.229 4.120 0.001 0.000 0.253 401 V C 2.077 178.105 176.094 -0.109 0.000 1.149 401 V CA 0.261 62.545 62.300 -0.027 0.000 1.112 401 V CB -0.222 31.581 31.823 -0.033 0.000 0.777 401 V HN -0.083 nan 8.190 nan 0.000 0.464 402 M N 1.040 120.422 119.600 -0.364 0.000 2.213 402 M HA 0.035 4.516 4.480 0.001 0.000 0.263 402 M C 1.259 177.290 176.300 -0.449 0.000 1.062 402 M CA 1.713 56.673 55.300 -0.566 0.000 1.105 402 M CB -0.698 31.200 32.600 -1.170 0.000 1.385 402 M HN 0.569 nan 8.290 nan 0.000 0.417 403 Y N -1.569 118.769 120.300 0.064 0.000 2.734 403 Y HA 0.406 4.956 4.550 0.001 0.000 0.278 403 Y C 0.200 176.149 175.900 0.083 0.000 1.108 403 Y CA -0.874 57.270 58.100 0.073 0.000 1.211 403 Y CB 0.141 38.640 38.460 0.064 0.000 1.182 403 Y HN 0.066 nan 8.280 nan 0.000 0.547 404 N N 0.810 119.619 118.700 0.182 0.000 2.827 404 N HA 0.067 4.807 4.740 0.001 0.000 0.240 404 N C -0.433 175.187 175.510 0.183 0.000 1.352 404 N CA -0.004 53.144 53.050 0.165 0.000 0.760 404 N CB 0.272 38.844 38.487 0.142 0.000 1.426 404 N HN 0.127 nan 8.380 nan 0.000 0.561 405 N N 0.147 118.970 118.700 0.204 0.000 2.272 405 N HA -0.092 4.648 4.740 0.001 0.000 0.185 405 N C 1.292 176.926 175.510 0.208 0.000 1.014 405 N CA 1.207 54.410 53.050 0.256 0.000 0.870 405 N CB 0.250 38.875 38.487 0.230 0.000 0.975 405 N HN 0.397 nan 8.380 nan 0.000 0.433 406 S N 0.284 116.083 115.700 0.165 0.000 2.345 406 S HA 0.025 4.495 4.470 0.001 0.000 0.220 406 S C 1.930 176.639 174.600 0.181 0.000 1.031 406 S CA 0.638 58.927 58.200 0.148 0.000 0.996 406 S CB -0.247 63.022 63.200 0.116 0.000 0.882 406 S HN 0.255 nan 8.310 nan 0.000 0.445 407 L N 0.502 121.845 121.223 0.200 0.000 2.046 407 L HA -0.117 4.223 4.340 0.001 0.000 0.208 407 L C 2.568 179.639 176.870 0.335 0.000 1.077 407 L CA 1.154 56.173 54.840 0.297 0.000 0.747 407 L CB -0.424 41.789 42.059 0.257 0.000 0.896 407 L HN 0.348 nan 8.230 nan 0.000 0.432 408 M N 0.287 120.024 119.600 0.229 0.000 2.108 408 M HA -0.137 4.344 4.480 0.001 0.000 0.261 408 M C 1.990 178.374 176.300 0.140 0.000 1.066 408 M CA 2.134 57.532 55.300 0.163 0.000 1.107 408 M CB -0.959 31.714 32.600 0.120 0.000 1.356 408 M HN 0.142 nan 8.290 nan 0.000 0.406 409 G N -0.096 108.792 108.800 0.147 0.000 2.404 409 G HA2 -0.185 3.776 3.960 0.001 0.000 0.215 409 G HA3 -0.185 3.776 3.960 0.001 0.000 0.215 409 G C 1.560 176.507 174.900 0.079 0.000 1.174 409 G CA 0.718 45.878 45.100 0.100 0.000 0.780 409 G HN 0.380 nan 8.290 nan 0.000 0.537 410 K N 0.188 120.674 120.400 0.144 0.000 2.097 410 K HA -0.037 4.284 4.320 0.001 0.000 0.206 410 K C 2.071 178.660 176.600 -0.019 0.000 1.049 410 K CA 0.660 57.030 56.287 0.140 0.000 0.933 410 K CB -0.726 31.957 32.500 0.305 0.000 0.717 410 K HN 0.432 nan 8.250 nan 0.000 0.442 411 F N 2.574 122.391 119.950 -0.222 0.000 2.102 411 F HA -0.186 4.342 4.527 0.001 0.000 0.298 411 F C 2.480 178.055 175.800 -0.375 0.000 1.105 411 F CA 1.665 59.315 58.000 -0.584 0.000 1.239 411 F CB -0.076 38.618 39.000 -0.509 0.000 0.991 411 F HN -0.067 nan 8.300 nan 0.000 0.474 412 K N 0.176 120.493 120.400 -0.138 0.000 2.032 412 K HA -0.285 4.035 4.320 0.001 0.000 0.209 412 K C 1.970 178.409 176.600 -0.268 0.000 1.048 412 K CA 2.155 58.317 56.287 -0.208 0.000 0.927 412 K CB -0.605 31.827 32.500 -0.113 0.000 0.712 412 K HN 0.389 nan 8.250 nan 0.000 0.441 413 D N 0.286 120.573 120.400 -0.189 0.000 2.092 413 D HA -0.169 4.472 4.640 0.001 0.000 0.193 413 D C 2.004 178.179 176.300 -0.207 0.000 0.994 413 D CA 1.516 55.423 54.000 -0.156 0.000 0.828 413 D CB -0.041 40.711 40.800 -0.080 0.000 0.963 413 D HN 0.273 nan 8.370 nan 0.000 0.450 414 L N -0.838 120.227 121.223 -0.263 0.000 2.068 414 L HA 0.035 4.376 4.340 0.001 0.000 0.204 414 L C 2.260 178.952 176.870 -0.298 0.000 1.076 414 L CA 0.672 55.364 54.840 -0.247 0.000 0.753 414 L CB -0.117 41.819 42.059 -0.204 0.000 0.910 414 L HN 0.127 nan 8.230 nan 0.000 0.439 415 L N -1.537 119.294 121.223 -0.653 0.000 2.717 415 L HA 0.243 4.583 4.340 0.001 0.000 0.239 415 L C 1.571 178.107 176.870 -0.557 0.000 1.086 415 L CA 0.020 54.481 54.840 -0.630 0.000 0.897 415 L CB 0.021 41.511 42.059 -0.949 0.000 1.214 415 L HN 0.134 nan 8.230 nan 0.000 0.508 416 G N 1.823 110.130 108.800 -0.821 0.000 3.455 416 G HA2 0.338 4.298 3.960 0.001 0.000 0.250 416 G HA3 0.338 4.298 3.960 0.001 0.000 0.250 416 G C 0.190 174.970 174.900 -0.200 0.000 1.071 416 G CA 0.006 44.855 45.100 -0.419 0.000 1.812 416 G HN 0.042 nan 8.290 nan 0.000 0.643 417 V N -2.358 117.503 119.914 -0.088 0.000 2.834 417 V HA 0.802 4.923 4.120 0.001 0.000 0.313 417 V C -0.017 176.059 176.094 -0.030 0.000 1.060 417 V CA -0.781 61.457 62.300 -0.103 0.000 0.989 417 V CB 1.850 33.536 31.823 -0.228 0.000 1.041 417 V HN 0.002 nan 8.190 nan 0.000 0.459 418 T N 4.671 119.174 114.554 -0.086 0.000 2.788 418 T HA 0.465 4.815 4.350 0.001 0.000 0.296 418 T C -2.687 171.953 174.700 -0.101 0.000 1.009 418 T CA -0.854 61.206 62.100 -0.066 0.000 0.949 418 T CB 1.256 70.084 68.868 -0.067 0.000 0.946 418 T HN 0.798 nan 8.240 nan 0.000 0.453 419 P HA 0.291 nan 4.420 nan 0.000 0.276 419 P C -0.699 176.543 177.300 -0.096 0.000 1.235 419 P CA -0.275 62.760 63.100 -0.108 0.000 0.772 419 P CB 1.239 32.904 31.700 -0.058 0.000 0.871 420 V N 5.049 124.890 119.914 -0.121 0.000 2.876 420 V HA 0.494 4.615 4.120 0.001 0.000 0.312 420 V C -0.450 175.589 176.094 -0.092 0.000 1.085 420 V CA -1.303 60.934 62.300 -0.104 0.000 0.945 420 V CB 2.331 34.076 31.823 -0.131 0.000 1.017 420 V HN 0.443 nan 8.190 nan 0.000 0.428 421 M N 5.927 125.492 119.600 -0.059 0.000 2.162 421 M HA 0.487 4.967 4.480 0.001 0.000 0.356 421 M C -0.575 175.718 176.300 -0.011 0.000 1.303 421 M CA 0.677 55.958 55.300 -0.032 0.000 1.116 421 M CB 0.464 33.053 32.600 -0.017 0.000 1.632 421 M HN 0.685 nan 8.290 nan 0.000 0.469 422 Q N 3.024 122.837 119.800 0.022 0.000 2.389 422 Q HA 0.467 4.808 4.340 0.001 0.000 0.277 422 Q C -1.142 174.937 176.000 0.133 0.000 1.082 422 Q CA -0.539 55.335 55.803 0.117 0.000 0.810 422 Q CB 2.194 31.042 28.738 0.183 0.000 1.374 422 Q HN 0.653 nan 8.270 nan 0.000 0.422 423 T N 2.353 117.006 114.554 0.164 0.000 2.744 423 T HA 0.458 4.809 4.350 0.001 0.000 0.291 423 T C 0.221 174.978 174.700 0.094 0.000 0.957 423 T CA -0.431 61.732 62.100 0.105 0.000 1.002 423 T CB 0.335 69.251 68.868 0.080 0.000 0.919 423 T HN 0.248 nan 8.240 nan 0.000 0.468 424 I N 4.348 124.951 120.570 0.054 0.000 2.336 424 I HA 0.403 4.573 4.170 0.001 0.000 0.292 424 I C -0.094 176.075 176.117 0.086 0.000 0.991 424 I CA -0.704 60.612 61.300 0.026 0.000 1.227 424 I CB 1.211 39.172 38.000 -0.064 0.000 1.366 424 I HN 0.308 nan 8.210 nan 0.000 0.466 425 V N 7.305 127.291 119.914 0.120 0.000 2.540 425 V HA 0.499 4.619 4.120 0.001 0.000 0.302 425 V C -0.158 176.051 176.094 0.191 0.000 1.035 425 V CA -0.691 61.691 62.300 0.137 0.000 0.873 425 V CB 2.641 34.516 31.823 0.086 0.000 0.992 425 V HN 0.424 nan 8.190 nan 0.000 0.428 426 V N 5.034 125.085 119.914 0.230 0.000 2.444 426 V HA 0.531 4.652 4.120 0.001 0.000 0.294 426 V C -0.144 176.113 176.094 0.271 0.000 1.022 426 V CA -1.017 61.446 62.300 0.271 0.000 0.850 426 V CB 1.874 33.893 31.823 0.328 0.000 0.992 426 V HN 0.718 nan 8.190 nan 0.000 0.426 427 K N 3.974 124.513 120.400 0.231 0.000 2.098 427 K HA 0.340 4.660 4.320 0.001 0.000 0.261 427 K C 0.590 177.330 176.600 0.232 0.000 0.987 427 K CA -0.354 56.054 56.287 0.202 0.000 0.916 427 K CB 0.759 33.342 32.500 0.139 0.000 1.039 427 K HN 0.978 nan 8.250 nan 0.000 0.455 428 N N -0.637 118.179 118.700 0.193 0.000 2.666 428 N HA -0.190 4.551 4.740 0.001 0.000 0.274 428 N C -0.872 174.694 175.510 0.093 0.000 1.043 428 N CA 0.112 53.253 53.050 0.152 0.000 0.782 428 N CB -1.631 36.933 38.487 0.128 0.000 0.912 428 N HN 0.124 nan 8.380 nan 0.000 0.556 429 V N 1.907 121.827 119.914 0.010 0.000 2.406 429 V HA 0.274 4.394 4.120 0.001 0.000 0.272 429 V C -1.204 174.629 176.094 -0.435 0.000 1.043 429 V CA -1.219 60.816 62.300 -0.443 0.000 0.915 429 V CB 1.350 32.856 31.823 -0.528 0.000 0.988 429 V HN 0.381 nan 8.190 nan 0.000 0.466 430 P HA 0.099 nan 4.420 nan 0.000 0.252 430 P C -0.017 177.083 177.300 -0.335 0.000 1.694 430 P CA 0.106 63.000 63.100 -0.343 0.000 1.163 430 P CB -0.078 31.452 31.700 -0.284 0.000 1.934 431 T N 1.950 116.355 114.554 -0.248 0.000 2.875 431 T HA 0.450 4.800 4.350 0.001 0.000 0.284 431 T C 0.539 175.172 174.700 -0.112 0.000 0.995 431 T CA -0.022 61.957 62.100 -0.201 0.000 1.060 431 T CB 1.027 69.818 68.868 -0.127 0.000 0.967 431 T HN 0.323 nan 8.240 nan 0.000 0.476 432 T N 0.473 114.968 114.554 -0.099 0.000 2.940 432 T HA 0.611 4.962 4.350 0.001 0.000 0.288 432 T C 0.187 174.859 174.700 -0.047 0.000 1.045 432 T CA -1.067 60.994 62.100 -0.066 0.000 1.018 432 T CB 0.683 69.517 68.868 -0.057 0.000 1.151 432 T HN 0.314 nan 8.240 nan 0.000 0.529 433 I N 1.816 122.364 120.570 -0.036 0.000 2.821 433 I HA 0.244 4.415 4.170 0.001 0.000 0.294 433 I C 1.765 177.874 176.117 -0.013 0.000 1.210 433 I CA 1.674 62.961 61.300 -0.022 0.000 1.430 433 I CB -0.489 37.499 38.000 -0.019 0.000 1.356 433 I HN 1.247 nan 8.210 nan 0.000 0.563 434 G N 5.261 114.062 108.800 0.002 0.000 2.194 434 G HA2 -0.193 3.768 3.960 0.001 0.000 0.236 434 G HA3 -0.193 3.768 3.960 0.001 0.000 0.236 434 G C 0.041 174.940 174.900 -0.001 0.000 0.987 434 G CA -0.378 44.727 45.100 0.008 0.000 0.635 434 G HN 0.528 nan 8.290 nan 0.000 0.520 435 D N 1.917 122.303 120.400 -0.024 0.000 2.312 435 D HA 0.544 5.184 4.640 0.001 0.000 0.252 435 D C 0.712 176.941 176.300 -0.117 0.000 1.150 435 D CA 0.984 54.930 54.000 -0.090 0.000 0.870 435 D CB 1.285 41.988 40.800 -0.162 0.000 1.153 435 D HN 0.411 nan 8.370 nan 0.000 0.457 436 T N -1.211 113.241 114.554 -0.170 0.000 2.829 436 T HA 0.602 4.952 4.350 0.001 0.000 0.280 436 T C -0.065 174.314 174.700 -0.535 0.000 0.999 436 T CA -0.902 61.032 62.100 -0.278 0.000 0.983 436 T CB 1.287 70.088 68.868 -0.113 0.000 0.968 436 T HN -0.018 nan 8.240 nan 0.000 0.446 437 V N 3.091 122.432 119.914 -0.954 0.000 2.539 437 V HA 0.601 4.721 4.120 0.001 0.000 0.292 437 V C -1.009 174.606 176.094 -0.798 0.000 1.045 437 V CA -0.602 61.173 62.300 -0.874 0.000 0.945 437 V CB 0.690 31.806 31.823 -1.178 0.000 0.993 437 V HN 0.914 nan 8.190 nan 0.000 0.464 438 Y N 3.299 123.162 120.300 -0.729 0.000 2.669 438 Y HA 0.770 5.320 4.550 0.001 0.000 0.335 438 Y C -0.044 175.537 175.900 -0.532 0.000 1.116 438 Y CA -1.095 56.593 58.100 -0.686 0.000 1.081 438 Y CB 1.956 39.826 38.460 -0.983 0.000 1.297 438 Y HN 0.607 nan 8.280 nan 0.000 0.484 439 I N -1.169 119.389 120.570 -0.021 0.000 2.769 439 I HA 0.887 5.058 4.170 0.001 0.000 0.298 439 I C -0.977 175.314 176.117 0.291 0.000 1.128 439 I CA -0.671 60.741 61.300 0.186 0.000 1.031 439 I CB 2.519 40.617 38.000 0.163 0.000 1.235 439 I HN 0.529 nan 8.210 nan 0.000 0.423 440 T N 2.557 117.359 114.554 0.414 0.000 2.916 440 T HA 0.832 5.182 4.350 0.001 0.000 0.305 440 T C -0.572 174.098 174.700 -0.050 0.000 1.119 440 T CA -0.239 62.023 62.100 0.271 0.000 1.008 440 T CB 1.800 70.950 68.868 0.470 0.000 1.129 440 T HN 1.194 nan 8.240 nan 0.000 0.480 441 G N 1.897 110.432 108.800 -0.441 0.000 2.866 441 G HA2 0.406 4.367 3.960 0.001 0.000 0.289 441 G HA3 0.406 4.367 3.960 0.001 0.000 0.289 441 G C 0.699 174.801 174.900 -1.330 0.000 1.396 441 G CA -0.299 44.206 45.100 -0.992 0.000 0.848 441 G HN 0.670 nan 8.290 nan 0.000 0.515 442 N N -0.328 117.711 118.700 -1.101 0.000 2.120 442 N HA -0.088 4.653 4.740 0.001 0.000 0.188 442 N C 0.785 176.139 175.510 -0.259 0.000 1.024 442 N CA 0.745 53.451 53.050 -0.573 0.000 0.852 442 N CB -0.184 38.314 38.487 0.019 0.000 1.003 442 N HN 0.454 nan 8.380 nan 0.000 0.424 443 R N -0.281 120.094 120.500 -0.209 0.000 2.615 443 R HA 0.394 4.734 4.340 0.001 0.000 0.270 443 R C 1.326 177.555 176.300 -0.118 0.000 1.081 443 R CA 0.179 56.201 56.100 -0.131 0.000 1.154 443 R CB 0.426 30.643 30.300 -0.137 0.000 1.063 443 R HN 0.234 nan 8.270 nan 0.000 0.519 444 A N 2.026 124.814 122.820 -0.053 0.000 2.024 444 A HA -0.213 4.107 4.320 0.001 0.000 0.220 444 A C 1.654 179.220 177.584 -0.031 0.000 1.164 444 A CA 1.651 53.682 52.037 -0.011 0.000 0.643 444 A CB -0.310 18.729 19.000 0.066 0.000 0.806 444 A HN 0.802 nan 8.150 nan 0.000 0.451 445 E N -0.648 119.483 120.200 -0.115 0.000 2.204 445 E HA -0.048 4.303 4.350 0.001 0.000 0.194 445 E C 1.037 177.537 176.600 -0.166 0.000 0.989 445 E CA 0.793 57.059 56.400 -0.223 0.000 0.824 445 E CB -0.144 29.305 29.700 -0.419 0.000 0.756 445 E HN 0.576 nan 8.360 nan 0.000 0.477 446 L N -1.093 120.037 121.223 -0.156 0.000 2.700 446 L HA 0.348 4.689 4.340 0.001 0.000 0.234 446 L C 1.170 177.996 176.870 -0.075 0.000 1.156 446 L CA 0.361 55.120 54.840 -0.135 0.000 0.946 446 L CB 0.583 42.529 42.059 -0.189 0.000 1.216 446 L HN 0.224 nan 8.230 nan 0.000 0.493 447 G N -1.546 107.229 108.800 -0.042 0.000 2.157 447 G HA2 -0.317 3.643 3.960 0.001 0.000 0.248 447 G HA3 -0.317 3.643 3.960 0.001 0.000 0.248 447 G C 0.675 175.650 174.900 0.126 0.000 0.979 447 G CA 0.059 45.213 45.100 0.091 0.000 0.650 447 G HN 0.170 nan 8.290 nan 0.000 0.529 448 S N -1.728 113.957 115.700 -0.025 0.000 3.559 448 S HA -0.284 4.186 4.470 0.001 0.000 0.369 448 S C 1.149 175.835 174.600 0.143 0.000 0.987 448 S CA 1.768 59.960 58.200 -0.013 0.000 1.187 448 S CB -1.932 61.323 63.200 0.092 0.000 0.914 448 S HN 1.807 nan 8.310 nan 0.000 0.480 449 W N -2.133 119.247 121.300 0.133 0.000 2.323 449 W HA -0.262 4.398 4.660 0.001 0.000 0.261 449 W C 0.337 176.933 176.519 0.129 0.000 1.029 449 W CA 0.589 58.012 57.345 0.130 0.000 0.499 449 W CB -1.602 27.890 29.460 0.054 0.000 2.045 449 W HN 0.624 nan 8.180 nan 0.000 1.374 450 D N 0.463 121.037 120.400 0.289 0.000 2.390 450 D HA 0.279 4.919 4.640 0.001 0.000 0.249 450 D C 1.346 177.726 176.300 0.133 0.000 1.144 450 D CA 1.464 55.562 54.000 0.165 0.000 0.880 450 D CB 1.071 41.928 40.800 0.095 0.000 1.182 450 D HN 0.089 nan 8.370 nan 0.000 0.451 451 T N 0.152 114.712 114.554 0.010 0.000 3.010 451 T HA 0.112 4.462 4.350 0.001 0.000 0.257 451 T C 1.436 176.072 174.700 -0.106 0.000 1.020 451 T CA -0.283 61.754 62.100 -0.104 0.000 0.938 451 T CB 0.183 68.733 68.868 -0.529 0.000 1.049 451 T HN 0.194 nan 8.240 nan 0.000 0.522 452 K N 2.668 122.998 120.400 -0.116 0.000 1.991 452 K HA 0.055 4.375 4.320 0.001 0.000 0.208 452 K C 2.279 178.792 176.600 -0.146 0.000 1.038 452 K CA 1.729 57.935 56.287 -0.135 0.000 0.943 452 K CB -0.085 32.333 32.500 -0.137 0.000 0.736 452 K HN 0.587 nan 8.250 nan 0.000 0.440 453 Q N -2.214 117.453 119.800 -0.222 0.000 2.185 453 Q HA 0.105 4.446 4.340 0.001 0.000 0.234 453 Q C 0.481 176.480 176.000 -0.001 0.000 0.819 453 Q CA -0.053 55.646 55.803 -0.173 0.000 0.961 453 Q CB 0.357 28.959 28.738 -0.227 0.000 1.140 453 Q HN 0.187 nan 8.270 nan 0.000 0.492 454 Y N 1.422 121.717 120.300 -0.009 0.000 2.444 454 Y HA 0.377 4.927 4.550 0.001 0.000 0.249 454 Y C -1.818 174.102 175.900 0.035 0.000 1.134 454 Y CA -2.475 55.618 58.100 -0.011 0.000 1.261 454 Y CB -0.615 37.838 38.460 -0.012 0.000 1.143 454 Y HN 0.100 nan 8.280 nan 0.000 0.523 455 P HA 0.025 nan 4.420 nan 0.000 0.271 455 P C -0.094 177.351 177.300 0.242 0.000 1.233 455 P CA 0.470 63.712 63.100 0.237 0.000 0.789 455 P CB 1.526 33.380 31.700 0.256 0.000 0.951 456 I N 0.926 121.623 120.570 0.211 0.000 2.339 456 I HA 0.241 4.412 4.170 0.001 0.000 0.290 456 I C 1.011 177.163 176.117 0.058 0.000 0.994 456 I CA -0.678 60.697 61.300 0.124 0.000 1.191 456 I CB 1.194 39.216 38.000 0.035 0.000 1.343 456 I HN 0.346 nan 8.210 nan 0.000 0.458 457 Q N 6.118 125.862 119.800 -0.094 0.000 2.327 457 Q HA 0.492 4.832 4.340 0.001 0.000 0.254 457 Q C -1.286 174.373 176.000 -0.569 0.000 0.952 457 Q CA -0.310 55.115 55.803 -0.631 0.000 0.884 457 Q CB 1.157 29.430 28.738 -0.775 0.000 1.224 457 Q HN 0.579 nan 8.270 nan 0.000 0.422 458 L N 3.049 123.891 121.223 -0.634 0.000 2.322 458 L HA 0.527 4.867 4.340 0.001 0.000 0.269 458 L C -1.117 175.525 176.870 -0.379 0.000 1.012 458 L CA -1.055 53.602 54.840 -0.305 0.000 0.815 458 L CB 1.226 43.283 42.059 -0.004 0.000 1.295 458 L HN 0.693 nan 8.230 nan 0.000 0.438 459 Y N -0.727 119.695 120.300 0.202 0.000 2.485 459 Y HA 0.319 4.870 4.550 0.001 0.000 0.345 459 Y C -0.515 175.227 175.900 -0.263 0.000 0.998 459 Y CA -0.678 57.447 58.100 0.042 0.000 1.059 459 Y CB 1.651 40.087 38.460 -0.040 0.000 1.234 459 Y HN 0.289 nan 8.280 nan 0.000 0.461 460 Y N 2.521 122.331 120.300 -0.815 0.000 2.402 460 Y HA 0.158 4.709 4.550 0.001 0.000 0.333 460 Y C -0.083 175.539 175.900 -0.463 0.000 1.076 460 Y CA -0.651 56.787 58.100 -1.104 0.000 1.299 460 Y CB 0.527 38.138 38.460 -1.415 0.000 1.197 460 Y HN 0.543 nan 8.280 nan 0.000 0.517 461 D N 4.035 123.878 120.400 -0.927 0.000 2.441 461 D HA 0.122 4.763 4.640 0.001 0.000 0.221 461 D C 0.619 176.402 176.300 -0.861 0.000 1.156 461 D CA 0.187 53.812 54.000 -0.624 0.000 0.896 461 D CB 1.020 41.606 40.800 -0.358 0.000 1.028 461 D HN 0.762 nan 8.370 nan 0.000 0.509 462 S N 2.592 117.963 115.700 -0.548 0.000 2.372 462 S HA -0.261 4.210 4.470 0.001 0.000 0.227 462 S C 1.784 176.259 174.600 -0.209 0.000 1.044 462 S CA 1.043 59.070 58.200 -0.289 0.000 1.050 462 S CB -0.413 62.750 63.200 -0.062 0.000 0.901 462 S HN 0.684 nan 8.310 nan 0.000 0.447 463 H N 1.103 120.044 119.070 -0.215 0.000 2.389 463 H HA 0.067 4.624 4.556 0.001 0.000 0.299 463 H C 1.442 176.679 175.328 -0.150 0.000 1.081 463 H CA 1.685 57.646 56.048 -0.145 0.000 1.345 463 H CB -0.092 29.602 29.762 -0.113 0.000 1.393 463 H HN 0.362 nan 8.280 nan 0.000 0.520 464 S N 0.133 115.756 115.700 -0.129 0.000 2.535 464 S HA 0.033 4.504 4.470 0.001 0.000 0.214 464 S C 0.187 174.669 174.600 -0.198 0.000 0.980 464 S CA 0.159 58.282 58.200 -0.128 0.000 0.907 464 S CB 0.114 63.290 63.200 -0.041 0.000 0.790 464 S HN 0.547 nan 8.310 nan 0.000 0.510 465 N N 2.609 121.107 118.700 -0.336 0.000 2.725 465 N HA -0.159 4.581 4.740 0.001 0.000 0.251 465 N C -1.139 174.303 175.510 -0.115 0.000 1.031 465 N CA 1.157 54.060 53.050 -0.245 0.000 0.720 465 N CB -0.947 37.534 38.487 -0.010 0.000 0.930 465 N HN 0.688 nan 8.380 nan 0.000 0.543 466 D N -2.004 118.187 120.400 -0.348 0.000 2.677 466 D HA 0.506 5.146 4.640 0.001 0.000 0.298 466 D C -1.142 175.073 176.300 -0.142 0.000 1.250 466 D CA -0.714 53.268 54.000 -0.031 0.000 0.888 466 D CB 0.197 41.024 40.800 0.044 0.000 1.397 466 D HN 0.060 nan 8.370 nan 0.000 0.461 467 W N 0.287 121.635 121.300 0.080 0.000 2.478 467 W HA 0.653 5.313 4.660 0.001 0.000 0.318 467 W C 0.591 177.133 176.519 0.037 0.000 1.062 467 W CA -0.422 56.965 57.345 0.070 0.000 1.210 467 W CB 1.442 30.937 29.460 0.059 0.000 1.325 467 W HN 0.547 nan 8.180 nan 0.000 0.496 468 R N 1.932 122.552 120.500 0.201 0.000 2.733 468 R HA 0.948 5.288 4.340 0.001 0.000 0.272 468 R C -0.827 175.557 176.300 0.141 0.000 1.029 468 R CA -1.309 54.875 56.100 0.141 0.000 0.888 468 R CB 1.505 31.850 30.300 0.075 0.000 1.251 468 R HN 0.627 nan 8.270 nan 0.000 0.464 469 G N 0.424 109.290 108.800 0.110 0.000 2.732 469 G HA2 0.284 4.245 3.960 0.001 0.000 0.296 469 G HA3 0.284 4.245 3.960 0.001 0.000 0.296 469 G C -1.697 173.249 174.900 0.078 0.000 1.448 469 G CA -0.909 44.266 45.100 0.125 0.000 0.911 469 G HN 0.434 nan 8.290 nan 0.000 0.528 470 N N 0.811 119.555 118.700 0.074 0.000 2.439 470 N HA 0.355 5.095 4.740 0.001 0.000 0.243 470 N C -0.275 175.254 175.510 0.033 0.000 1.088 470 N CA -0.012 53.064 53.050 0.044 0.000 0.940 470 N CB 1.851 40.354 38.487 0.027 0.000 1.180 470 N HN 0.231 nan 8.380 nan 0.000 0.505 471 V N 2.234 122.158 119.914 0.017 0.000 2.483 471 V HA 0.339 4.460 4.120 0.001 0.000 0.295 471 V C 0.432 176.505 176.094 -0.035 0.000 1.035 471 V CA -0.911 61.380 62.300 -0.015 0.000 0.896 471 V CB 2.170 33.963 31.823 -0.049 0.000 0.986 471 V HN 0.203 nan 8.190 nan 0.000 0.447 472 V N 6.022 125.902 119.914 -0.057 0.000 2.385 472 V HA 0.377 4.498 4.120 0.001 0.000 0.269 472 V C -0.122 175.888 176.094 -0.140 0.000 1.043 472 V CA -0.272 61.977 62.300 -0.085 0.000 0.906 472 V CB 0.951 32.729 31.823 -0.074 0.000 0.995 472 V HN 0.467 nan 8.190 nan 0.000 0.467 473 L N 7.088 128.213 121.223 -0.163 0.000 2.286 473 L HA 0.685 5.025 4.340 0.001 0.000 0.265 473 L C -2.427 174.287 176.870 -0.261 0.000 1.012 473 L CA -2.463 52.246 54.840 -0.218 0.000 0.818 473 L CB 2.185 44.125 42.059 -0.198 0.000 1.337 473 L HN 0.361 nan 8.230 nan 0.000 0.438 474 P HA 0.215 nan 4.420 nan 0.000 0.287 474 P C -0.781 176.366 177.300 -0.254 0.000 1.307 474 P CA -0.394 62.523 63.100 -0.306 0.000 0.777 474 P CB 0.931 32.418 31.700 -0.354 0.000 0.883 475 A N 4.056 126.743 122.820 -0.221 0.000 2.498 475 A HA 0.068 4.388 4.320 0.001 0.000 0.239 475 A C 0.763 178.234 177.584 -0.188 0.000 1.068 475 A CA 0.029 51.939 52.037 -0.211 0.000 0.766 475 A CB -0.779 18.122 19.000 -0.164 0.000 1.003 475 A HN 0.692 nan 8.150 nan 0.000 0.497 476 E N -0.426 119.656 120.200 -0.197 0.000 2.513 476 E HA -0.177 4.174 4.350 0.001 0.000 0.257 476 E C -0.458 176.064 176.600 -0.129 0.000 1.098 476 E CA 0.633 56.943 56.400 -0.150 0.000 0.752 476 E CB -1.087 28.547 29.700 -0.111 0.000 1.324 476 E HN 0.587 nan 8.360 nan 0.000 0.403 477 R N 0.510 120.922 120.500 -0.147 0.000 2.686 477 R HA 0.369 4.709 4.340 0.001 0.000 0.286 477 R C -0.309 175.945 176.300 -0.076 0.000 0.969 477 R CA -1.146 54.887 56.100 -0.111 0.000 0.898 477 R CB 1.054 31.270 30.300 -0.140 0.000 1.183 477 R HN -0.038 nan 8.270 nan 0.000 0.456 478 N N 2.439 121.122 118.700 -0.029 0.000 2.470 478 N HA 0.277 5.017 4.740 0.001 0.000 0.268 478 N C 0.042 175.576 175.510 0.040 0.000 1.136 478 N CA -0.035 53.031 53.050 0.027 0.000 0.961 478 N CB 0.595 39.106 38.487 0.040 0.000 1.067 478 N HN 0.474 nan 8.380 nan 0.000 0.468 479 I N -2.037 118.596 120.570 0.105 0.000 2.785 479 I HA 0.622 4.792 4.170 0.001 0.000 0.302 479 I C -0.611 175.625 176.117 0.198 0.000 1.069 479 I CA -0.866 60.502 61.300 0.113 0.000 1.045 479 I CB 2.426 40.480 38.000 0.090 0.000 1.236 479 I HN 0.204 nan 8.210 nan 0.000 0.429 480 E N 4.672 124.966 120.200 0.158 0.000 2.224 480 E HA 0.621 4.971 4.350 0.001 0.000 0.265 480 E C -1.576 175.112 176.600 0.147 0.000 0.878 480 E CA -0.572 55.937 56.400 0.183 0.000 0.759 480 E CB 2.454 32.296 29.700 0.236 0.000 1.164 480 E HN 0.604 nan 8.360 nan 0.000 0.414 481 F N -0.035 119.911 119.950 -0.006 0.000 2.685 481 F HA 0.729 5.257 4.527 0.001 0.000 0.315 481 F C -1.340 174.561 175.800 0.169 0.000 1.126 481 F CA -1.079 56.891 58.000 -0.050 0.000 0.950 481 F CB 1.803 40.742 39.000 -0.102 0.000 1.360 481 F HN 0.119 nan 8.300 nan 0.000 0.469 482 K N 1.347 121.966 120.400 0.366 0.000 2.543 482 K HA 0.736 5.056 4.320 0.001 0.000 0.255 482 K C -1.434 175.480 176.600 0.522 0.000 0.934 482 K CA -0.873 55.614 56.287 0.334 0.000 0.810 482 K CB 2.403 35.184 32.500 0.469 0.000 1.315 482 K HN 1.044 nan 8.250 nan 0.000 0.433 483 A N 2.861 125.887 122.820 0.345 0.000 2.302 483 A HA 0.778 5.099 4.320 0.001 0.000 0.285 483 A C -0.823 176.980 177.584 0.366 0.000 1.105 483 A CA -0.299 51.934 52.037 0.327 0.000 0.816 483 A CB -0.048 19.147 19.000 0.325 0.000 1.067 483 A HN 0.612 nan 8.150 nan 0.000 0.489 484 F N -0.774 119.281 119.950 0.176 0.000 2.645 484 F HA 0.773 5.300 4.527 0.001 0.000 0.310 484 F C -1.151 174.687 175.800 0.063 0.000 1.102 484 F CA -1.340 56.691 58.000 0.050 0.000 0.952 484 F CB 1.131 39.651 39.000 -0.800 0.000 1.326 484 F HN 0.367 nan 8.300 nan 0.000 0.456 485 I N 2.383 123.066 120.570 0.188 0.000 2.359 485 I HA 0.389 4.559 4.170 0.001 0.000 0.294 485 I C -0.556 175.573 176.117 0.019 0.000 0.987 485 I CA -0.738 60.504 61.300 -0.096 0.000 1.225 485 I CB 1.866 39.734 38.000 -0.220 0.000 1.366 485 I HN 0.632 nan 8.210 nan 0.000 0.466 486 K N 5.324 125.718 120.400 -0.010 0.000 2.274 486 K HA 0.431 4.751 4.320 0.001 0.000 0.262 486 K C -0.181 176.420 176.600 0.001 0.000 0.961 486 K CA -0.497 55.816 56.287 0.044 0.000 0.833 486 K CB 1.361 33.903 32.500 0.069 0.000 1.102 486 K HN 0.767 nan 8.250 nan 0.000 0.436 487 S N 2.531 118.227 115.700 -0.007 0.000 2.624 487 S HA 0.074 4.545 4.470 0.001 0.000 0.263 487 S C 1.146 175.748 174.600 0.004 0.000 1.287 487 S CA -0.546 57.646 58.200 -0.013 0.000 0.990 487 S CB 1.433 64.624 63.200 -0.014 0.000 0.950 487 S HN 0.754 nan 8.310 nan 0.000 0.561 488 K N 1.520 121.922 120.400 0.002 0.000 2.089 488 K HA -0.250 4.071 4.320 0.001 0.000 0.210 488 K C 1.318 177.927 176.600 0.015 0.000 1.048 488 K CA 2.524 58.819 56.287 0.013 0.000 0.926 488 K CB -1.140 31.365 32.500 0.008 0.000 0.714 488 K HN 0.909 nan 8.250 nan 0.000 0.448 489 D N -2.350 118.055 120.400 0.008 0.000 2.371 489 D HA 0.041 4.682 4.640 0.001 0.000 0.221 489 D C 1.030 177.333 176.300 0.004 0.000 0.986 489 D CA 0.805 54.809 54.000 0.007 0.000 0.899 489 D CB 0.058 40.860 40.800 0.003 0.000 0.902 489 D HN 0.390 nan 8.370 nan 0.000 0.530 490 G N -0.186 108.616 108.800 0.004 0.000 2.141 490 G HA2 -0.232 3.729 3.960 0.001 0.000 0.231 490 G HA3 -0.232 3.729 3.960 0.001 0.000 0.231 490 G C 0.331 175.218 174.900 -0.022 0.000 0.984 490 G CA 0.298 45.394 45.100 -0.006 0.000 0.660 490 G HN 0.783 nan 8.290 nan 0.000 0.525 491 T N -1.871 112.673 114.554 -0.017 0.000 2.918 491 T HA 0.695 5.045 4.350 0.001 0.000 0.286 491 T C 0.287 174.970 174.700 -0.029 0.000 1.026 491 T CA -0.381 61.702 62.100 -0.028 0.000 1.031 491 T CB 2.552 71.409 68.868 -0.018 0.000 1.046 491 T HN 0.899 nan 8.240 nan 0.000 0.479 492 V N 3.440 123.317 119.914 -0.063 0.000 2.493 492 V HA 0.136 4.257 4.120 0.001 0.000 0.292 492 V C 1.658 177.727 176.094 -0.040 0.000 1.016 492 V CA -0.023 62.219 62.300 -0.095 0.000 1.097 492 V CB 0.232 31.894 31.823 -0.270 0.000 0.947 492 V HN 1.067 nan 8.190 nan 0.000 0.479 493 K N 3.386 123.779 120.400 -0.011 0.000 2.141 493 K HA 0.091 4.411 4.320 0.001 0.000 0.202 493 K C 0.740 177.382 176.600 0.071 0.000 1.045 493 K CA 1.069 57.367 56.287 0.018 0.000 0.971 493 K CB 0.412 32.911 32.500 -0.001 0.000 0.795 493 K HN 0.865 nan 8.250 nan 0.000 0.459 494 S N -1.961 113.805 115.700 0.110 0.000 2.643 494 S HA 0.466 4.936 4.470 0.001 0.000 0.270 494 S C -1.743 173.031 174.600 0.289 0.000 1.166 494 S CA -1.153 57.204 58.200 0.261 0.000 0.815 494 S CB 0.634 64.068 63.200 0.389 0.000 1.139 494 S HN 0.270 nan 8.310 nan 0.000 0.472 495 W N 0.798 122.223 121.300 0.208 0.000 2.781 495 W HA 0.598 5.258 4.660 0.001 0.000 0.345 495 W C 0.035 176.184 176.519 -0.615 0.000 1.085 495 W CA -0.592 56.735 57.345 -0.030 0.000 1.198 495 W CB 1.620 31.036 29.460 -0.073 0.000 1.423 495 W HN 0.926 nan 8.180 nan 0.000 0.532 496 Q N 1.061 120.457 119.800 -0.673 0.000 2.330 496 Q HA 0.000 4.341 4.340 0.001 0.000 0.279 496 Q C 1.368 177.046 176.000 -0.537 0.000 1.024 496 Q CA 1.121 56.237 55.803 -1.145 0.000 0.900 496 Q CB 1.293 29.681 28.738 -0.583 0.000 1.221 496 Q HN 0.730 nan 8.270 nan 0.000 0.396 497 T N 2.179 116.418 114.554 -0.525 0.000 2.622 497 T HA -0.087 4.263 4.350 0.001 0.000 0.266 497 T C 0.934 175.518 174.700 -0.194 0.000 1.047 497 T CA 1.023 62.966 62.100 -0.261 0.000 1.159 497 T CB -0.084 68.678 68.868 -0.176 0.000 0.863 497 T HN 0.529 nan 8.240 nan 0.000 0.422 498 I N 1.634 122.097 120.570 -0.180 0.000 2.437 498 I HA 0.292 4.462 4.170 0.001 0.000 0.298 498 I C 0.234 176.258 176.117 -0.156 0.000 0.984 498 I CA -0.929 60.285 61.300 -0.143 0.000 1.214 498 I CB 1.804 39.741 38.000 -0.106 0.000 1.365 498 I HN 0.260 nan 8.210 nan 0.000 0.469 499 Q N 5.087 124.803 119.800 -0.140 0.000 2.297 499 Q HA 0.078 4.419 4.340 0.001 0.000 0.267 499 Q C -0.797 175.088 176.000 -0.191 0.000 1.006 499 Q CA -0.384 55.339 55.803 -0.133 0.000 0.896 499 Q CB 0.794 29.485 28.738 -0.077 0.000 1.186 499 Q HN 0.423 nan 8.270 nan 0.000 0.392 500 Q N 1.321 120.881 119.800 -0.401 0.000 2.221 500 Q HA 0.461 4.801 4.340 0.001 0.000 0.242 500 Q C -0.650 175.100 176.000 -0.417 0.000 0.940 500 Q CA -0.251 55.220 55.803 -0.552 0.000 0.896 500 Q CB 1.990 30.024 28.738 -1.173 0.000 1.226 500 Q HN 0.802 nan 8.270 nan 0.000 0.463 501 S N -0.759 114.880 115.700 -0.102 0.000 2.607 501 S HA 0.672 5.142 4.470 0.001 0.000 0.273 501 S C -1.723 173.091 174.600 0.357 0.000 1.148 501 S CA -0.867 57.422 58.200 0.148 0.000 0.833 501 S CB 1.634 64.910 63.200 0.127 0.000 1.130 501 S HN 0.589 nan 8.310 nan 0.000 0.470 502 W N 2.133 123.552 121.300 0.197 0.000 2.604 502 W HA 0.461 5.121 4.660 0.001 0.000 0.302 502 W C -1.708 174.871 176.519 0.100 0.000 1.013 502 W CA -1.294 56.166 57.345 0.191 0.000 1.338 502 W CB 0.617 30.175 29.460 0.162 0.000 1.233 502 W HN 0.898 nan 8.180 nan 0.000 0.390 503 N N 6.222 125.130 118.700 0.347 0.000 2.626 503 N HA 0.379 5.120 4.740 0.001 0.000 0.242 503 N C -2.221 173.357 175.510 0.113 0.000 1.005 503 N CA -0.932 52.219 53.050 0.169 0.000 0.905 503 N CB 2.024 40.591 38.487 0.133 0.000 1.128 503 N HN 0.059 nan 8.380 nan 0.000 0.512 504 P HA 0.327 nan 4.420 nan 0.000 0.307 504 P C -0.484 176.675 177.300 -0.234 0.000 1.307 504 P CA -0.532 62.540 63.100 -0.047 0.000 0.814 504 P CB 1.104 32.760 31.700 -0.074 0.000 1.311 505 V N 1.657 121.355 119.914 -0.360 0.000 2.521 505 V HA 0.118 4.239 4.120 0.001 0.000 0.286 505 V C -1.949 173.775 176.094 -0.617 0.000 1.034 505 V CA -0.996 60.845 62.300 -0.765 0.000 1.045 505 V CB -0.111 31.383 31.823 -0.549 0.000 0.974 505 V HN 0.557 nan 8.190 nan 0.000 0.480 506 P HA 0.003 nan 4.420 nan 0.000 0.267 506 P C 0.475 177.606 177.300 -0.283 0.000 1.200 506 P CA -0.225 62.648 63.100 -0.378 0.000 0.772 506 P CB 0.530 32.051 31.700 -0.297 0.000 0.855 507 L N 1.987 123.107 121.223 -0.172 0.000 2.395 507 L HA 0.009 4.350 4.340 0.001 0.000 0.218 507 L C 0.294 177.103 176.870 -0.103 0.000 1.130 507 L CA 1.677 56.439 54.840 -0.129 0.000 0.826 507 L CB -0.972 41.034 42.059 -0.088 0.000 0.941 507 L HN 0.261 nan 8.230 nan 0.000 0.451 508 K N -1.547 118.797 120.400 -0.094 0.000 2.259 508 K HA 0.503 4.824 4.320 0.001 0.000 0.252 508 K C -0.115 176.454 176.600 -0.053 0.000 0.936 508 K CA -0.661 55.591 56.287 -0.058 0.000 0.810 508 K CB 0.116 32.598 32.500 -0.029 0.000 1.143 508 K HN -0.263 nan 8.250 nan 0.000 0.427 509 T N 1.652 116.188 114.554 -0.030 0.000 2.933 509 T HA 0.199 4.550 4.350 0.001 0.000 0.306 509 T C 0.228 174.958 174.700 0.049 0.000 1.045 509 T CA 0.405 62.505 62.100 0.001 0.000 1.143 509 T CB 0.266 69.138 68.868 0.005 0.000 1.003 509 T HN 0.738 nan 8.240 nan 0.000 0.540 510 T N 0.551 115.175 114.554 0.117 0.000 2.659 510 T HA 0.595 4.946 4.350 0.001 0.000 0.289 510 T C -1.544 173.306 174.700 0.250 0.000 1.480 510 T CA -0.073 62.130 62.100 0.172 0.000 1.039 510 T CB 0.677 69.671 68.868 0.210 0.000 1.886 510 T HN 0.829 nan 8.240 nan 0.000 0.444 511 S N 0.441 116.300 115.700 0.266 0.000 2.588 511 S HA 0.623 5.094 4.470 0.001 0.000 0.275 511 S C -1.697 172.904 174.600 0.001 0.000 1.130 511 S CA -0.704 57.603 58.200 0.178 0.000 0.855 511 S CB 1.674 64.923 63.200 0.082 0.000 1.116 511 S HN 0.885 nan 8.310 nan 0.000 0.472 512 H N 1.164 120.046 119.070 -0.313 0.000 2.646 512 H HA 0.528 5.085 4.556 0.001 0.000 0.328 512 H C -1.248 173.957 175.328 -0.205 0.000 0.998 512 H CA -0.077 55.638 56.048 -0.555 0.000 1.225 512 H CB 1.377 30.480 29.762 -1.097 0.000 1.457 512 H HN 0.766 nan 8.280 nan 0.000 0.505 513 T N 4.134 118.534 114.554 -0.256 0.000 2.779 513 T HA 0.416 4.766 4.350 0.001 0.000 0.280 513 T C -0.309 174.351 174.700 -0.067 0.000 0.987 513 T CA -0.653 61.408 62.100 -0.064 0.000 0.966 513 T CB 1.066 69.901 68.868 -0.055 0.000 0.933 513 T HN 0.679 nan 8.240 nan 0.000 0.442 514 S N 1.579 117.328 115.700 0.080 0.000 2.651 514 S HA 0.870 5.341 4.470 0.001 0.000 0.279 514 S C -0.588 174.081 174.600 0.115 0.000 1.148 514 S CA -0.955 57.291 58.200 0.076 0.000 0.837 514 S CB 1.700 64.974 63.200 0.123 0.000 1.138 514 S HN 0.719 nan 8.310 nan 0.000 0.478 515 S N 0.291 116.053 115.700 0.102 0.000 2.607 515 S HA 0.594 5.065 4.470 0.001 0.000 0.303 515 S C -0.308 174.409 174.600 0.195 0.000 1.086 515 S CA -0.907 57.387 58.200 0.156 0.000 0.995 515 S CB 0.822 64.093 63.200 0.118 0.000 1.084 515 S HN 0.857 nan 8.310 nan 0.000 0.507 516 W N 0.000 121.335 121.300 0.059 0.000 2.388 516 W HA 0.000 4.661 4.660 0.001 0.000 0.303 516 W CA 0.000 57.377 57.345 0.054 0.000 1.226 516 W CB 0.000 29.488 29.460 0.047 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535