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_D 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 V N 0.244 120.092 119.914 -0.109 0.000 2.872 2 V HA 0.392 4.512 4.120 0.001 0.000 0.307 2 V C 0.591 176.705 176.094 0.034 0.000 1.072 2 V CA 0.740 63.040 62.300 0.001 0.000 1.148 2 V CB 0.264 32.024 31.823 -0.105 0.000 0.954 2 V HN 1.366 nan 8.190 nan 0.000 0.490 3 N N 2.555 121.301 118.700 0.076 0.000 2.815 3 N HA -0.166 4.574 4.740 0.001 0.000 0.249 3 N C 1.026 176.601 175.510 0.108 0.000 1.114 3 N CA 1.381 54.482 53.050 0.085 0.000 0.717 3 N CB -1.535 36.989 38.487 0.062 0.000 1.074 3 N HN 2.179 nan 8.380 nan 0.000 0.555 4 G N -0.228 108.663 108.800 0.151 0.000 2.187 4 G HA2 -0.395 3.566 3.960 0.001 0.000 0.261 4 G HA3 -0.395 3.566 3.960 0.001 0.000 0.261 4 G C 0.271 175.231 174.900 0.100 0.000 1.000 4 G CA 1.596 46.803 45.100 0.177 0.000 0.718 4 G HN 0.859 nan 8.290 nan 0.000 0.519 5 K N -0.649 119.796 120.400 0.074 0.000 2.267 5 K HA 0.808 5.129 4.320 0.001 0.000 0.236 5 K C 0.916 177.527 176.600 0.018 0.000 1.030 5 K CA -0.516 55.798 56.287 0.045 0.000 0.930 5 K CB 1.240 33.760 32.500 0.034 0.000 1.182 5 K HN 0.376 nan 8.250 nan 0.000 0.474 6 G N 0.014 108.813 108.800 -0.001 0.000 2.857 6 G HA2 0.385 4.345 3.960 0.001 0.000 0.217 6 G HA3 0.385 4.345 3.960 0.001 0.000 0.217 6 G C -0.218 174.659 174.900 -0.038 0.000 1.357 6 G CA -1.170 43.910 45.100 -0.034 0.000 1.033 6 G HN 0.776 nan 8.290 nan 0.000 0.571 7 M N -0.123 119.436 119.600 -0.068 0.000 2.228 7 M HA 0.352 4.832 4.480 0.001 0.000 0.326 7 M C -0.073 176.233 176.300 0.010 0.000 1.122 7 M CA -0.608 54.670 55.300 -0.036 0.000 1.161 7 M CB 0.583 33.081 32.600 -0.170 0.000 1.437 7 M HN 0.331 nan 8.290 nan 0.000 0.465 8 N N 3.098 121.850 118.700 0.086 0.000 2.452 8 N HA 0.150 4.891 4.740 0.001 0.000 0.266 8 N C -1.821 173.746 175.510 0.096 0.000 1.209 8 N CA -1.515 51.596 53.050 0.102 0.000 0.929 8 N CB 0.791 39.380 38.487 0.169 0.000 1.063 8 N HN 0.508 nan 8.380 nan 0.000 0.472 9 P HA -0.014 nan 4.420 nan 0.000 0.230 9 P C -0.276 177.040 177.300 0.027 0.000 1.158 9 P CA 0.837 63.950 63.100 0.022 0.000 0.769 9 P CB 0.517 32.216 31.700 -0.002 0.000 0.807 10 D N -1.510 118.917 120.400 0.045 0.000 2.340 10 D HA 0.001 4.642 4.640 0.001 0.000 0.217 10 D C 0.462 176.766 176.300 0.007 0.000 1.081 10 D CA -0.408 53.596 54.000 0.007 0.000 0.842 10 D CB -0.510 40.294 40.800 0.006 0.000 0.934 10 D HN 0.201 nan 8.370 nan 0.000 0.511 11 Y N 2.620 122.912 120.300 -0.014 0.000 2.717 11 Y HA 0.007 4.558 4.550 0.001 0.000 0.330 11 Y C 0.101 175.954 175.900 -0.079 0.000 1.217 11 Y CA 0.288 58.395 58.100 0.012 0.000 1.506 11 Y CB 0.322 38.843 38.460 0.102 0.000 1.268 11 Y HN -0.338 nan 8.280 nan 0.000 0.561 12 K N 4.634 124.366 120.400 -1.112 0.000 2.508 12 K HA 0.742 5.063 4.320 0.001 0.000 0.260 12 K C -1.469 174.344 176.600 -1.310 0.000 0.949 12 K CA -0.865 54.799 56.287 -1.039 0.000 0.834 12 K CB 2.095 34.122 32.500 -0.788 0.000 1.365 12 K HN 0.646 nan 8.250 nan 0.000 0.437 13 A N 2.084 124.388 122.820 -0.860 0.000 2.337 13 A HA 0.797 5.118 4.320 0.001 0.000 0.329 13 A C -1.444 175.956 177.584 -0.305 0.000 1.146 13 A CA -0.526 51.247 52.037 -0.440 0.000 0.800 13 A CB 0.552 19.510 19.000 -0.070 0.000 1.220 13 A HN 0.618 nan 8.150 nan 0.000 0.472 14 Y N 0.531 121.032 120.300 0.335 0.000 2.536 14 Y HA 0.627 5.177 4.550 0.001 0.000 0.347 14 Y C -0.398 175.655 175.900 0.256 0.000 1.000 14 Y CA -1.091 57.198 58.100 0.315 0.000 1.051 14 Y CB 2.082 40.633 38.460 0.152 0.000 1.259 14 Y HN 0.612 nan 8.280 nan 0.000 0.468 15 L N 2.723 124.043 121.223 0.162 0.000 2.329 15 L HA 0.558 4.899 4.340 0.001 0.000 0.279 15 L C -0.923 175.923 176.870 -0.041 0.000 1.014 15 L CA -0.824 53.888 54.840 -0.213 0.000 0.814 15 L CB 1.505 43.085 42.059 -0.799 0.000 1.257 15 L HN 0.681 nan 8.230 nan 0.000 0.424 16 M N 4.053 123.631 119.600 -0.036 0.000 2.180 16 M HA 0.475 4.956 4.480 0.001 0.000 0.358 16 M C 0.320 176.662 176.300 0.071 0.000 1.233 16 M CA -0.330 54.968 55.300 -0.005 0.000 1.114 16 M CB 1.319 33.905 32.600 -0.025 0.000 1.594 16 M HN 0.852 nan 8.290 nan 0.000 0.467 17 A N 5.927 128.780 122.820 0.056 0.000 2.296 17 A HA 0.590 4.911 4.320 0.001 0.000 0.264 17 A C -2.494 175.087 177.584 -0.005 0.000 1.097 17 A CA -1.248 50.822 52.037 0.055 0.000 0.811 17 A CB -0.451 18.604 19.000 0.090 0.000 1.072 17 A HN 0.471 nan 8.150 nan 0.000 0.495 18 P HA 0.082 nan 4.420 nan 0.000 0.271 18 P C 0.637 177.964 177.300 0.045 0.000 1.244 18 P CA -0.402 62.684 63.100 -0.023 0.000 0.793 18 P CB 0.351 31.992 31.700 -0.099 0.000 0.984 19 L N 0.097 121.377 121.223 0.094 0.000 2.131 19 L HA 0.036 4.377 4.340 0.001 0.000 0.206 19 L C 1.034 178.028 176.870 0.206 0.000 1.087 19 L CA 1.748 56.708 54.840 0.200 0.000 0.767 19 L CB -0.992 41.159 42.059 0.155 0.000 0.917 19 L HN 0.304 nan 8.230 nan 0.000 0.441 20 K N -0.174 120.268 120.400 0.070 0.000 2.117 20 K HA 0.171 4.491 4.320 0.001 0.000 0.240 20 K C 0.144 176.738 176.600 -0.010 0.000 1.031 20 K CA -0.626 55.666 56.287 0.007 0.000 0.909 20 K CB 0.526 32.999 32.500 -0.044 0.000 1.097 20 K HN -0.075 nan 8.250 nan 0.000 0.492 21 K N 1.211 121.544 120.400 -0.111 0.000 2.382 21 K HA 0.027 4.348 4.320 0.001 0.000 0.275 21 K C 1.284 177.793 176.600 -0.152 0.000 1.009 21 K CA -0.414 55.741 56.287 -0.220 0.000 0.970 21 K CB 0.393 32.588 32.500 -0.508 0.000 0.934 21 K HN 0.381 nan 8.250 nan 0.000 0.479 22 I N 4.439 124.944 120.570 -0.108 0.000 2.113 22 I HA -0.219 3.951 4.170 0.001 0.000 0.242 22 I C -0.629 175.176 176.117 -0.519 0.000 1.064 22 I CA 1.517 62.538 61.300 -0.466 0.000 1.320 22 I CB -1.896 35.484 38.000 -1.033 0.000 1.028 22 I HN 0.610 nan 8.210 nan 0.000 0.406 23 P HA -0.155 nan 4.420 nan 0.000 0.228 23 P C 0.663 177.829 177.300 -0.224 0.000 1.151 23 P CA 1.275 64.115 63.100 -0.433 0.000 0.770 23 P CB -0.293 31.223 31.700 -0.307 0.000 0.786 24 E N -0.892 119.195 120.200 -0.188 0.000 2.496 24 E HA 0.219 4.570 4.350 0.001 0.000 0.200 24 E C 0.656 177.194 176.600 -0.104 0.000 1.016 24 E CA -0.231 56.095 56.400 -0.124 0.000 0.962 24 E CB 0.178 29.814 29.700 -0.107 0.000 1.071 24 E HN -0.008 nan 8.360 nan 0.000 0.457 25 V N -0.879 118.962 119.914 -0.121 0.000 3.332 25 V HA 0.156 4.276 4.120 0.001 0.000 0.263 25 V C 0.499 176.567 176.094 -0.043 0.000 1.562 25 V CA 0.821 63.079 62.300 -0.070 0.000 1.040 25 V CB 1.365 33.144 31.823 -0.073 0.000 0.857 25 V HN 0.421 nan 8.190 nan 0.000 0.428 26 T N 0.288 114.784 114.554 -0.096 0.000 2.659 26 T HA 0.331 4.681 4.350 0.001 0.000 0.278 26 T C -1.926 172.692 174.700 -0.136 0.000 1.603 26 T CA 0.326 62.396 62.100 -0.049 0.000 1.012 26 T CB 1.005 69.915 68.868 0.069 0.000 1.987 26 T HN 0.515 nan 8.240 nan 0.000 0.429 27 N N -1.121 117.520 118.700 -0.097 0.000 2.455 27 N HA 0.435 5.176 4.740 0.001 0.000 0.278 27 N C 0.189 175.654 175.510 -0.074 0.000 1.291 27 N CA -0.879 52.082 53.050 -0.148 0.000 0.780 27 N CB 0.368 38.844 38.487 -0.018 0.000 1.520 27 N HN 0.732 nan 8.380 nan 0.000 0.486 28 W N -0.248 121.103 121.300 0.086 0.000 2.342 28 W HA -0.076 4.585 4.660 0.001 0.000 0.297 28 W C 1.436 178.050 176.519 0.158 0.000 1.213 28 W CA 0.769 58.185 57.345 0.119 0.000 1.251 28 W CB -0.013 29.490 29.460 0.071 0.000 1.136 28 W HN 0.642 nan 8.180 nan 0.000 0.526 29 E N -0.516 119.872 120.200 0.314 0.000 2.072 29 E HA -0.142 4.208 4.350 0.001 0.000 0.191 29 E C 2.068 178.776 176.600 0.180 0.000 0.985 29 E CA 2.038 58.563 56.400 0.209 0.000 0.801 29 E CB -0.985 28.802 29.700 0.143 0.000 0.750 29 E HN 0.060 nan 8.360 nan 0.000 0.452 30 T N 0.843 115.504 114.554 0.178 0.000 2.777 30 T HA -0.121 4.230 4.350 0.001 0.000 0.266 30 T C 1.498 176.337 174.700 0.232 0.000 1.040 30 T CA 1.004 63.205 62.100 0.167 0.000 1.141 30 T CB -0.452 68.509 68.868 0.154 0.000 0.868 30 T HN 0.134 nan 8.240 nan 0.000 0.444 31 F N 2.339 122.356 119.950 0.111 0.000 2.091 31 F HA -0.151 4.376 4.527 0.001 0.000 0.299 31 F C 2.167 178.042 175.800 0.125 0.000 1.103 31 F CA 1.475 59.553 58.000 0.129 0.000 1.228 31 F CB -0.436 38.606 39.000 0.071 0.000 0.984 31 F HN 0.220 nan 8.300 nan 0.000 0.477 32 E N -0.302 119.934 120.200 0.060 0.000 2.110 32 E HA -0.217 4.134 4.350 0.001 0.000 0.193 32 E C 1.931 178.494 176.600 -0.061 0.000 0.988 32 E CA 1.135 57.484 56.400 -0.085 0.000 0.804 32 E CB -0.274 29.445 29.700 0.033 0.000 0.745 32 E HN 0.415 nan 8.360 nan 0.000 0.458 33 N N 1.068 119.778 118.700 0.017 0.000 2.142 33 N HA -0.133 4.608 4.740 0.001 0.000 0.186 33 N C 1.332 176.866 175.510 0.041 0.000 1.023 33 N CA 1.057 54.125 53.050 0.029 0.000 0.852 33 N CB -0.261 38.248 38.487 0.037 0.000 0.998 33 N HN 0.115 nan 8.380 nan 0.000 0.424 34 D N 0.806 121.228 120.400 0.038 0.000 2.123 34 D HA -0.074 4.567 4.640 0.001 0.000 0.196 34 D C 2.108 178.390 176.300 -0.030 0.000 0.992 34 D CA 0.487 54.516 54.000 0.047 0.000 0.833 34 D CB -0.271 40.602 40.800 0.122 0.000 0.954 34 D HN 0.222 nan 8.370 nan 0.000 0.455 35 L N 0.192 121.305 121.223 -0.184 0.000 2.083 35 L HA -0.116 4.225 4.340 0.001 0.000 0.209 35 L C 2.506 179.329 176.870 -0.078 0.000 1.083 35 L CA 1.031 55.738 54.840 -0.222 0.000 0.752 35 L CB -0.225 41.590 42.059 -0.407 0.000 0.899 35 L HN -0.004 nan 8.230 nan 0.000 0.433 36 R N -0.921 119.570 120.500 -0.016 0.000 2.092 36 R HA -0.202 4.139 4.340 0.001 0.000 0.231 36 R C 2.175 178.566 176.300 0.151 0.000 1.119 36 R CA 1.612 57.742 56.100 0.050 0.000 0.970 36 R CB -0.410 29.925 30.300 0.058 0.000 0.864 36 R HN 0.543 nan 8.270 nan 0.000 0.440 37 W N 1.368 122.639 121.300 -0.049 0.000 2.358 37 W HA -0.192 4.469 4.660 0.001 0.000 0.303 37 W C 1.933 178.455 176.519 0.005 0.000 1.208 37 W CA 1.161 58.491 57.345 -0.026 0.000 1.274 37 W CB -0.063 29.367 29.460 -0.050 0.000 1.138 37 W HN 0.142 nan 8.180 nan 0.000 0.515 38 A N 0.924 123.718 122.820 -0.044 0.000 1.877 38 A HA -0.281 4.040 4.320 0.001 0.000 0.216 38 A C 1.971 179.596 177.584 0.068 0.000 1.186 38 A CA 2.151 54.140 52.037 -0.079 0.000 0.620 38 A CB -1.083 17.802 19.000 -0.192 0.000 0.822 38 A HN 0.380 nan 8.150 nan 0.000 0.443 39 K N -0.953 119.466 120.400 0.031 0.000 2.063 39 K HA -0.250 4.071 4.320 0.001 0.000 0.208 39 K C 2.198 178.794 176.600 -0.007 0.000 1.048 39 K CA 1.830 58.139 56.287 0.037 0.000 0.928 39 K CB -0.149 32.357 32.500 0.011 0.000 0.713 39 K HN 0.432 nan 8.250 nan 0.000 0.442 40 Q N 0.567 120.338 119.800 -0.048 0.000 2.291 40 Q HA -0.019 4.321 4.340 0.001 0.000 0.206 40 Q C 0.542 176.413 176.000 -0.215 0.000 0.976 40 Q CA 1.154 56.901 55.803 -0.093 0.000 0.875 40 Q CB 0.213 28.933 28.738 -0.031 0.000 0.927 40 Q HN 0.310 nan 8.270 nan 0.000 0.450 41 N N -1.395 117.143 118.700 -0.270 0.000 2.273 41 N HA 0.157 4.898 4.740 0.001 0.000 0.231 41 N C 0.038 175.441 175.510 -0.178 0.000 1.134 41 N CA 0.687 53.578 53.050 -0.264 0.000 0.856 41 N CB 1.297 39.566 38.487 -0.363 0.000 1.068 41 N HN 0.337 nan 8.380 nan 0.000 0.510 42 G N 0.727 109.452 108.800 -0.125 0.000 2.175 42 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 42 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 42 G C -0.149 174.669 174.900 -0.137 0.000 0.982 42 G CA -0.415 44.602 45.100 -0.139 0.000 0.641 42 G HN 0.239 nan 8.290 nan 0.000 0.527 43 F N -0.111 119.857 119.950 0.029 0.000 2.427 43 F HA 0.569 5.097 4.527 0.001 0.000 0.352 43 F C 1.309 177.159 175.800 0.083 0.000 1.100 43 F CA -0.454 57.575 58.000 0.048 0.000 1.191 43 F CB 0.855 39.848 39.000 -0.013 0.000 1.128 43 F HN 0.066 nan 8.300 nan 0.000 0.533 44 Y N 2.434 122.838 120.300 0.174 0.000 2.347 44 Y HA 0.504 5.055 4.550 0.001 0.000 0.294 44 Y C 0.643 176.678 175.900 0.225 0.000 1.117 44 Y CA 0.734 58.922 58.100 0.146 0.000 1.184 44 Y CB 0.220 38.731 38.460 0.085 0.000 1.047 44 Y HN 0.523 nan 8.280 nan 0.000 0.546 45 A N -0.125 122.961 122.820 0.443 0.000 2.602 45 A HA 0.550 4.871 4.320 0.001 0.000 0.290 45 A C -1.999 175.741 177.584 0.259 0.000 1.114 45 A CA -0.663 51.533 52.037 0.266 0.000 0.683 45 A CB 0.664 19.836 19.000 0.285 0.000 1.281 45 A HN 0.177 nan 8.150 nan 0.000 0.416 46 I N 1.449 122.105 120.570 0.144 0.000 2.406 46 I HA 0.564 4.735 4.170 0.001 0.000 0.290 46 I C 0.266 176.433 176.117 0.083 0.000 0.999 46 I CA -0.189 61.191 61.300 0.134 0.000 1.124 46 I CB 1.895 40.011 38.000 0.192 0.000 1.289 46 I HN 0.851 nan 8.210 nan 0.000 0.441 47 T N 4.568 119.133 114.554 0.018 0.000 2.882 47 T HA 0.624 4.975 4.350 0.001 0.000 0.287 47 T C -0.614 173.984 174.700 -0.170 0.000 0.992 47 T CA -0.615 61.428 62.100 -0.094 0.000 1.076 47 T CB 1.703 70.509 68.868 -0.102 0.000 0.961 47 T HN 0.456 nan 8.240 nan 0.000 0.490 48 V N 1.753 121.434 119.914 -0.387 0.000 2.932 48 V HA 0.372 4.493 4.120 0.001 0.000 0.307 48 V C -1.545 174.020 176.094 -0.882 0.000 1.147 48 V CA -0.945 60.985 62.300 -0.617 0.000 0.951 48 V CB 2.238 33.496 31.823 -0.942 0.000 1.031 48 V HN 1.072 nan 8.190 nan 0.000 0.426 49 D N 5.363 125.285 120.400 -0.797 0.000 2.312 49 D HA 0.314 4.955 4.640 0.001 0.000 0.252 49 D C -0.891 174.764 176.300 -1.075 0.000 1.150 49 D CA 0.601 53.986 54.000 -1.025 0.000 0.870 49 D CB 1.062 41.056 40.800 -1.344 0.000 1.153 49 D HN 0.466 nan 8.370 nan 0.000 0.457 50 F N 1.959 121.480 119.950 -0.715 0.000 2.382 50 F HA 0.245 4.772 4.527 0.001 0.000 0.361 50 F C -0.039 175.525 175.800 -0.393 0.000 1.109 50 F CA -1.283 56.479 58.000 -0.398 0.000 1.031 50 F CB 0.829 39.725 39.000 -0.174 0.000 1.234 50 F HN 0.209 nan 8.300 nan 0.000 0.445 51 W N 3.887 125.301 121.300 0.189 0.000 2.303 51 W HA 0.020 4.681 4.660 0.001 0.000 0.318 51 W C 0.840 177.483 176.519 0.207 0.000 1.362 51 W CA -0.637 56.769 57.345 0.101 0.000 1.234 51 W CB 0.395 29.876 29.460 0.036 0.000 1.248 51 W HN 0.650 nan 8.180 nan 0.000 0.546 52 W N 2.904 124.320 121.300 0.194 0.000 2.350 52 W HA -0.116 4.544 4.660 0.001 0.000 0.289 52 W C 1.881 178.475 176.519 0.124 0.000 1.215 52 W CA 1.874 59.292 57.345 0.121 0.000 1.236 52 W CB -0.843 28.632 29.460 0.025 0.000 1.130 52 W HN 0.468 nan 8.180 nan 0.000 0.541 53 G N -0.418 108.507 108.800 0.208 0.000 2.535 53 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 53 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 53 G C 1.149 176.090 174.900 0.067 0.000 1.122 53 G CA 1.228 46.330 45.100 0.003 0.000 0.769 53 G HN 0.212 nan 8.290 nan 0.000 0.549 54 D N -0.024 120.490 120.400 0.191 0.000 2.338 54 D HA 0.082 4.723 4.640 0.001 0.000 0.224 54 D C 2.658 179.048 176.300 0.151 0.000 0.967 54 D CA 0.310 54.409 54.000 0.164 0.000 0.896 54 D CB -0.120 40.819 40.800 0.230 0.000 1.028 54 D HN 0.257 nan 8.370 nan 0.000 0.493 55 M N -0.081 119.653 119.600 0.224 0.000 2.394 55 M HA 0.007 4.488 4.480 0.001 0.000 0.264 55 M C 0.719 177.141 176.300 0.203 0.000 1.073 55 M CA 1.027 56.418 55.300 0.152 0.000 1.111 55 M CB 0.278 33.038 32.600 0.266 0.000 1.401 55 M HN -0.133 nan 8.290 nan 0.000 0.448 56 E N 0.522 120.881 120.200 0.265 0.000 4.230 56 E HA 0.060 4.410 4.350 0.001 0.000 0.218 56 E C 0.725 177.439 176.600 0.189 0.000 1.140 56 E CA -0.082 56.448 56.400 0.216 0.000 1.405 56 E CB 0.595 30.591 29.700 0.493 0.000 1.193 56 E HN 0.204 nan 8.360 nan 0.000 0.423 57 K N 0.540 121.002 120.400 0.103 0.000 1.984 57 K HA -0.101 4.220 4.320 0.001 0.000 0.209 57 K C 1.142 177.840 176.600 0.164 0.000 1.046 57 K CA 1.982 58.325 56.287 0.092 0.000 0.934 57 K CB 0.066 32.588 32.500 0.037 0.000 0.717 57 K HN 0.188 nan 8.250 nan 0.000 0.438 58 N N -0.639 118.085 118.700 0.040 0.000 2.309 58 N HA 0.009 4.749 4.740 0.001 0.000 0.182 58 N C 0.398 175.778 175.510 -0.216 0.000 1.018 58 N CA 0.687 53.716 53.050 -0.036 0.000 0.876 58 N CB 0.394 38.836 38.487 -0.075 0.000 0.972 58 N HN 0.345 nan 8.380 nan 0.000 0.434 59 G N -0.411 108.089 108.800 -0.499 0.000 2.356 59 G HA2 0.054 4.014 3.960 0.001 0.000 0.294 59 G HA3 0.054 4.014 3.960 0.001 0.000 0.294 59 G C -2.059 172.026 174.900 -1.359 0.000 1.423 59 G CA -0.873 43.505 45.100 -1.204 0.000 0.806 59 G HN -0.043 nan 8.290 nan 0.000 0.527 60 D N 0.587 119.973 120.400 -1.690 0.000 2.487 60 D HA 0.312 4.953 4.640 0.001 0.000 0.243 60 D C 1.002 176.924 176.300 -0.631 0.000 1.154 60 D CA 1.049 54.379 54.000 -1.116 0.000 0.876 60 D CB 0.505 40.845 40.800 -0.767 0.000 1.161 60 D HN 0.450 nan 8.370 nan 0.000 0.478 61 Q N 1.424 120.842 119.800 -0.636 0.000 2.416 61 Q HA -0.262 4.079 4.340 0.001 0.000 0.235 61 Q C -0.493 175.044 176.000 -0.771 0.000 0.773 61 Q CA 0.905 56.247 55.803 -0.768 0.000 1.286 61 Q CB -1.886 26.704 28.738 -0.247 0.000 1.556 61 Q HN 0.766 nan 8.270 nan 0.000 0.650 62 Q N 0.163 119.551 119.800 -0.688 0.000 2.810 62 Q HA 0.398 4.738 4.340 0.001 0.000 0.236 62 Q C -0.376 175.415 176.000 -0.348 0.000 1.278 62 Q CA -0.174 55.393 55.803 -0.393 0.000 1.065 62 Q CB 0.025 28.584 28.738 -0.298 0.000 1.364 62 Q HN 0.146 nan 8.270 nan 0.000 0.570 63 F N 0.690 120.590 119.950 -0.082 0.000 2.382 63 F HA 0.194 4.722 4.527 0.001 0.000 0.331 63 F C 0.743 176.370 175.800 -0.287 0.000 1.121 63 F CA -0.478 57.373 58.000 -0.248 0.000 1.183 63 F CB 0.891 39.712 39.000 -0.298 0.000 1.207 63 F HN 0.234 nan 8.300 nan 0.000 0.555 64 D N 2.215 122.477 120.400 -0.230 0.000 2.330 64 D HA 0.212 4.852 4.640 0.001 0.000 0.249 64 D C -0.728 175.448 176.300 -0.207 0.000 1.306 64 D CA -0.342 53.578 54.000 -0.133 0.000 0.956 64 D CB 0.050 40.838 40.800 -0.019 0.000 1.261 64 D HN 0.333 nan 8.370 nan 0.000 0.544 65 F N 1.351 121.376 119.950 0.124 0.000 2.639 65 F HA 0.084 4.611 4.527 0.001 0.000 0.300 65 F C 2.354 178.153 175.800 -0.003 0.000 1.109 65 F CA -0.201 57.820 58.000 0.035 0.000 1.335 65 F CB 0.386 39.364 39.000 -0.035 0.000 1.014 65 F HN 0.269 nan 8.300 nan 0.000 0.537 66 S N -0.069 115.731 115.700 0.167 0.000 2.359 66 S HA -0.333 4.138 4.470 0.001 0.000 0.224 66 S C 2.010 176.688 174.600 0.131 0.000 1.035 66 S CA 1.331 59.610 58.200 0.132 0.000 1.018 66 S CB -1.032 62.246 63.200 0.130 0.000 0.876 66 S HN 0.520 nan 8.310 nan 0.000 0.448 67 Y N 2.956 123.302 120.300 0.078 0.000 2.181 67 Y HA 0.034 4.585 4.550 0.001 0.000 0.288 67 Y C 2.680 178.622 175.900 0.070 0.000 1.146 67 Y CA 0.878 59.062 58.100 0.141 0.000 1.164 67 Y CB -1.098 37.480 38.460 0.195 0.000 0.982 67 Y HN 0.339 nan 8.280 nan 0.000 0.515 68 A N 0.158 122.845 122.820 -0.222 0.000 1.908 68 A HA -0.265 4.056 4.320 0.001 0.000 0.218 68 A C 2.119 179.456 177.584 -0.411 0.000 1.181 68 A CA 2.074 53.713 52.037 -0.663 0.000 0.627 68 A CB -0.724 17.763 19.000 -0.855 0.000 0.818 68 A HN 0.686 nan 8.150 nan 0.000 0.445 69 Q N -1.539 118.082 119.800 -0.297 0.000 2.123 69 Q HA -0.135 4.206 4.340 0.001 0.000 0.199 69 Q C 2.336 178.050 176.000 -0.476 0.000 0.966 69 Q CA 1.356 56.921 55.803 -0.397 0.000 0.845 69 Q CB -0.109 28.585 28.738 -0.073 0.000 0.907 69 Q HN 0.547 nan 8.270 nan 0.000 0.439 70 R N 0.609 120.900 120.500 -0.349 0.000 2.073 70 R HA -0.114 4.227 4.340 0.001 0.000 0.229 70 R C 1.735 177.611 176.300 -0.708 0.000 1.120 70 R CA 1.235 57.029 56.100 -0.510 0.000 0.967 70 R CB -0.717 29.314 30.300 -0.447 0.000 0.862 70 R HN 0.238 nan 8.270 nan 0.000 0.436 71 F N 0.601 120.150 119.950 -0.668 0.000 2.095 71 F HA -0.163 4.365 4.527 0.001 0.000 0.298 71 F C 2.026 177.691 175.800 -0.225 0.000 1.104 71 F CA 1.949 59.726 58.000 -0.371 0.000 1.232 71 F CB -0.532 38.323 39.000 -0.241 0.000 0.987 71 F HN 0.158 nan 8.300 nan 0.000 0.475 72 A N -0.425 122.347 122.820 -0.080 0.000 1.940 72 A HA -0.282 4.039 4.320 0.001 0.000 0.219 72 A C 2.030 179.425 177.584 -0.315 0.000 1.176 72 A CA 1.840 53.733 52.037 -0.240 0.000 0.631 72 A CB -0.947 17.643 19.000 -0.683 0.000 0.814 72 A HN 0.540 nan 8.150 nan 0.000 0.446 73 Q N 0.201 119.756 119.800 -0.407 0.000 2.084 73 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 73 Q C 2.214 178.121 176.000 -0.155 0.000 0.978 73 Q CA 2.249 57.930 55.803 -0.204 0.000 0.844 73 Q CB -0.544 28.071 28.738 -0.205 0.000 0.898 73 Q HN 0.535 nan 8.270 nan 0.000 0.426 74 S N -0.961 114.606 115.700 -0.222 0.000 2.382 74 S HA -0.089 4.382 4.470 0.001 0.000 0.228 74 S C 1.845 176.406 174.600 -0.065 0.000 1.027 74 S CA 1.077 59.228 58.200 -0.082 0.000 0.991 74 S CB -0.244 63.017 63.200 0.102 0.000 0.823 74 S HN 0.261 nan 8.310 nan 0.000 0.469 75 V N 1.828 121.695 119.914 -0.079 0.000 2.427 75 V HA -0.149 3.971 4.120 0.001 0.000 0.248 75 V C 2.374 178.438 176.094 -0.049 0.000 1.051 75 V CA 1.598 63.855 62.300 -0.073 0.000 1.048 75 V CB -0.446 31.384 31.823 0.011 0.000 0.666 75 V HN 0.431 nan 8.190 nan 0.000 0.456 76 K N 0.110 120.496 120.400 -0.023 0.000 2.057 76 K HA -0.180 4.141 4.320 0.001 0.000 0.206 76 K C 1.997 178.591 176.600 -0.011 0.000 1.050 76 K CA 1.571 57.862 56.287 0.006 0.000 0.935 76 K CB -0.093 32.441 32.500 0.057 0.000 0.715 76 K HN 0.429 nan 8.250 nan 0.000 0.439 77 N N 0.913 119.599 118.700 -0.023 0.000 2.142 77 N HA -0.120 4.620 4.740 0.001 0.000 0.186 77 N C 1.530 177.023 175.510 -0.028 0.000 1.023 77 N CA 1.410 54.449 53.050 -0.019 0.000 0.852 77 N CB -0.400 38.077 38.487 -0.016 0.000 0.998 77 N HN 0.253 nan 8.380 nan 0.000 0.424 78 A N 0.005 122.792 122.820 -0.055 0.000 2.216 78 A HA 0.274 4.595 4.320 0.001 0.000 0.214 78 A C 1.503 179.053 177.584 -0.058 0.000 1.160 78 A CA 1.101 53.094 52.037 -0.072 0.000 0.725 78 A CB -0.682 18.229 19.000 -0.149 0.000 0.784 78 A HN 0.380 nan 8.150 nan 0.000 0.472 79 G N -2.186 106.585 108.800 -0.048 0.000 2.147 79 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 79 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 79 G C 0.201 175.060 174.900 -0.069 0.000 1.005 79 G CA 0.733 45.806 45.100 -0.044 0.000 0.713 79 G HN 0.305 nan 8.290 nan 0.000 0.515 80 M N -1.269 118.281 119.600 -0.083 0.000 2.686 80 M HA 0.615 5.096 4.480 0.001 0.000 0.262 80 M C 0.484 176.715 176.300 -0.115 0.000 1.139 80 M CA -0.267 54.966 55.300 -0.112 0.000 0.928 80 M CB 1.111 33.651 32.600 -0.100 0.000 1.482 80 M HN -0.016 nan 8.290 nan 0.000 0.545 81 K N 1.112 121.427 120.400 -0.142 0.000 2.400 81 K HA 0.736 5.056 4.320 0.001 0.000 0.246 81 K C -0.877 175.721 176.600 -0.004 0.000 0.995 81 K CA -0.549 55.675 56.287 -0.105 0.000 0.840 81 K CB 2.443 34.791 32.500 -0.255 0.000 1.293 81 K HN 0.799 nan 8.250 nan 0.000 0.445 82 M N -0.610 119.010 119.600 0.034 0.000 2.550 82 M HA 0.603 5.084 4.480 0.001 0.000 0.292 82 M C -1.312 174.977 176.300 -0.017 0.000 1.221 82 M CA -0.798 54.541 55.300 0.065 0.000 0.873 82 M CB 1.977 34.683 32.600 0.177 0.000 1.727 82 M HN 0.413 nan 8.290 nan 0.000 0.459 83 I N 3.479 124.006 120.570 -0.073 0.000 2.495 83 I HA 0.432 4.602 4.170 0.001 0.000 0.277 83 I C -2.420 173.591 176.117 -0.177 0.000 1.045 83 I CA -1.714 59.494 61.300 -0.154 0.000 1.135 83 I CB 1.912 39.781 38.000 -0.219 0.000 1.241 83 I HN 0.491 nan 8.210 nan 0.000 0.469 84 P HA 0.366 nan 4.420 nan 0.000 0.281 84 P C -0.683 176.431 177.300 -0.309 0.000 1.249 84 P CA -0.241 62.670 63.100 -0.315 0.000 0.810 84 P CB 1.748 33.440 31.700 -0.012 0.000 1.008 85 I N 3.147 123.471 120.570 -0.410 0.000 2.362 85 I HA 0.241 4.412 4.170 0.001 0.000 0.289 85 I C 0.565 176.452 176.117 -0.383 0.000 0.994 85 I CA -1.032 60.075 61.300 -0.321 0.000 1.158 85 I CB 1.386 39.176 38.000 -0.350 0.000 1.315 85 I HN 0.091 nan 8.210 nan 0.000 0.451 86 I N 5.225 125.583 120.570 -0.353 0.000 2.270 86 I HA 0.045 4.216 4.170 0.001 0.000 0.300 86 I C 0.573 176.552 176.117 -0.231 0.000 1.186 86 I CA 0.302 61.397 61.300 -0.341 0.000 1.431 86 I CB -0.684 37.116 38.000 -0.333 0.000 1.485 86 I HN 0.475 nan 8.210 nan 0.000 0.650 87 S N 4.000 119.529 115.700 -0.285 0.000 3.024 87 S HA 0.041 4.511 4.470 0.001 0.000 0.316 87 S C 1.465 176.016 174.600 -0.082 0.000 1.197 87 S CA -0.301 57.728 58.200 -0.285 0.000 1.097 87 S CB -0.415 62.307 63.200 -0.796 0.000 1.471 87 S HN 0.700 nan 8.310 nan 0.000 0.543 88 T N 0.056 114.594 114.554 -0.028 0.000 3.434 88 T HA 0.060 4.411 4.350 0.001 0.000 0.249 88 T C 0.435 175.337 174.700 0.337 0.000 1.050 88 T CA -0.382 61.738 62.100 0.033 0.000 0.952 88 T CB -0.614 67.906 68.868 -0.581 0.000 1.046 88 T HN 0.761 nan 8.240 nan 0.000 0.590 89 H N -1.260 118.011 119.070 0.335 0.000 2.855 89 H HA 0.511 5.067 4.556 0.001 0.000 0.363 89 H C -0.885 174.661 175.328 0.362 0.000 1.185 89 H CA -1.106 55.143 56.048 0.336 0.000 1.174 89 H CB 1.364 31.287 29.762 0.268 0.000 1.857 89 H HN 0.202 nan 8.280 nan 0.000 0.565 90 Q N 0.776 120.776 119.800 0.334 0.000 2.327 90 Q HA 0.268 4.608 4.340 0.001 0.000 0.254 90 Q C -0.988 175.035 176.000 0.038 0.000 0.952 90 Q CA -0.528 55.350 55.803 0.126 0.000 0.884 90 Q CB 0.920 29.727 28.738 0.114 0.000 1.224 90 Q HN 0.578 nan 8.270 nan 0.000 0.422 91 c N 3.766 122.145 118.600 -0.369 0.000 2.255 91 c HA 0.870 5.440 4.570 0.001 0.000 0.326 91 c C 0.028 173.947 174.090 -0.285 0.000 1.258 91 c CA 0.982 56.978 56.329 -0.555 0.000 1.676 91 c CB -0.820 40.815 42.510 -1.458 0.000 2.314 91 c HN 0.949 nan 8.230 nan 0.000 0.509 92 G N 3.676 112.403 108.800 -0.122 0.000 2.535 92 G HA2 0.477 4.438 3.960 0.001 0.000 0.662 92 G HA3 0.477 4.438 3.960 0.001 0.000 0.662 92 G C 0.387 175.272 174.900 -0.025 0.000 1.417 92 G CA 0.266 45.317 45.100 -0.081 0.000 0.866 92 G HN 2.199 nan 8.290 nan 0.000 0.647 93 G N 0.466 109.257 108.800 -0.015 0.000 2.317 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.227 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.227 93 G C 0.429 175.341 174.900 0.019 0.000 1.042 93 G CA 0.819 45.919 45.100 -0.000 0.000 0.623 93 G HN 1.420 nan 8.290 nan 0.000 0.509 94 N N -0.129 118.591 118.700 0.034 0.000 2.463 94 N HA 0.505 5.245 4.740 0.001 0.000 0.270 94 N C 0.325 175.868 175.510 0.055 0.000 1.205 94 N CA -0.195 52.888 53.050 0.055 0.000 0.974 94 N CB 1.555 40.085 38.487 0.070 0.000 1.197 94 N HN 0.164 nan 8.380 nan 0.000 0.504 95 V N 1.386 121.342 119.914 0.070 0.000 2.509 95 V HA 0.152 4.273 4.120 0.001 0.000 0.297 95 V C 1.393 177.513 176.094 0.043 0.000 1.014 95 V CA 1.339 63.668 62.300 0.049 0.000 1.127 95 V CB -0.182 31.669 31.823 0.047 0.000 0.925 95 V HN 1.013 nan 8.190 nan 0.000 0.480 96 G N 4.036 112.854 108.800 0.029 0.000 2.159 96 G HA2 -0.202 3.759 3.960 0.001 0.000 0.256 96 G HA3 -0.202 3.759 3.960 0.001 0.000 0.256 96 G C -0.107 174.815 174.900 0.037 0.000 0.977 96 G CA 0.034 45.153 45.100 0.031 0.000 0.652 96 G HN 0.710 nan 8.290 nan 0.000 0.531 97 D N 1.026 121.445 120.400 0.033 0.000 2.338 97 D HA 0.452 5.092 4.640 0.001 0.000 0.255 97 D C -0.198 176.101 176.300 -0.002 0.000 1.237 97 D CA 0.153 54.167 54.000 0.023 0.000 0.883 97 D CB 1.179 41.988 40.800 0.016 0.000 1.087 97 D HN 0.198 nan 8.370 nan 0.000 0.485 98 D N 2.497 122.896 120.400 -0.001 0.000 2.483 98 D HA 0.296 4.937 4.640 0.001 0.000 0.281 98 D C -0.942 175.331 176.300 -0.045 0.000 1.174 98 D CA -0.460 53.530 54.000 -0.016 0.000 0.938 98 D CB -0.364 40.438 40.800 0.005 0.000 1.002 98 D HN 0.431 nan 8.370 nan 0.000 0.501 99 c N 0.861 119.408 118.600 -0.088 0.000 3.056 99 c HA 0.676 5.246 4.570 0.001 0.000 0.336 99 c C -1.200 172.778 174.090 -0.186 0.000 1.356 99 c CA -1.176 55.059 56.329 -0.156 0.000 1.216 99 c CB 0.969 43.338 42.510 -0.235 0.000 1.391 99 c HN 0.406 nan 8.230 nan 0.000 0.445 100 N N -0.262 118.294 118.700 -0.239 0.000 2.824 100 N HA 0.481 5.222 4.740 0.001 0.000 0.224 100 N C -1.522 173.830 175.510 -0.262 0.000 1.418 100 N CA -0.147 52.776 53.050 -0.212 0.000 0.743 100 N CB 1.059 39.464 38.487 -0.137 0.000 1.395 100 N HN 0.847 nan 8.380 nan 0.000 0.548 101 V N 2.890 122.567 119.914 -0.395 0.000 2.266 101 V HA 0.496 4.616 4.120 0.001 0.000 0.266 101 V C -2.126 173.807 176.094 -0.269 0.000 1.036 101 V CA -1.406 60.655 62.300 -0.398 0.000 0.828 101 V CB 0.805 32.184 31.823 -0.740 0.000 1.081 101 V HN 0.359 nan 8.190 nan 0.000 0.449 102 P HA 0.303 nan 4.420 nan 0.000 0.274 102 P C 0.301 177.573 177.300 -0.046 0.000 1.246 102 P CA -0.328 62.743 63.100 -0.050 0.000 0.795 102 P CB 0.727 32.414 31.700 -0.022 0.000 1.006 103 I N -1.994 118.575 120.570 -0.002 0.000 2.945 103 I HA 0.361 4.532 4.170 0.001 0.000 0.292 103 I C -2.268 173.601 176.117 -0.413 0.000 1.093 103 I CA -2.620 58.564 61.300 -0.194 0.000 1.336 103 I CB -0.394 37.512 38.000 -0.158 0.000 1.435 103 I HN 0.122 nan 8.210 nan 0.000 0.593 104 P HA -0.051 nan 4.420 nan 0.000 0.258 104 P C 0.657 177.469 177.300 -0.813 0.000 1.172 104 P CA 0.366 62.949 63.100 -0.862 0.000 0.762 104 P CB 0.566 31.393 31.700 -1.453 0.000 0.764 105 S N 3.832 119.339 115.700 -0.322 0.000 2.442 105 S HA -0.161 4.310 4.470 0.001 0.000 0.236 105 S C 1.592 176.145 174.600 -0.078 0.000 1.007 105 S CA 0.472 58.647 58.200 -0.042 0.000 0.965 105 S CB -1.016 62.227 63.200 0.072 0.000 0.773 105 S HN 0.680 nan 8.310 nan 0.000 0.504 106 W N 1.585 122.805 121.300 -0.133 0.000 2.465 106 W HA 0.101 4.762 4.660 0.001 0.000 0.268 106 W C 1.183 177.596 176.519 -0.178 0.000 1.242 106 W CA 0.474 57.747 57.345 -0.121 0.000 1.248 106 W CB -0.957 28.424 29.460 -0.131 0.000 1.118 106 W HN 0.156 nan 8.180 nan 0.000 0.587 107 V N 0.665 120.010 119.914 -0.949 0.000 2.515 107 V HA -0.278 3.842 4.120 0.001 0.000 0.250 107 V C 2.052 177.804 176.094 -0.571 0.000 1.058 107 V CA 2.109 63.832 62.300 -0.961 0.000 1.064 107 V CB -1.090 29.859 31.823 -1.456 0.000 0.675 107 V HN 0.187 nan 8.190 nan 0.000 0.461 108 W N 0.102 121.307 121.300 -0.158 0.000 2.436 108 W HA -0.030 4.631 4.660 0.001 0.000 0.284 108 W C 1.933 178.453 176.519 0.002 0.000 1.225 108 W CA 0.353 57.665 57.345 -0.055 0.000 1.271 108 W CB -0.448 28.977 29.460 -0.058 0.000 1.114 108 W HN 0.217 nan 8.180 nan 0.000 0.559 109 N N 0.822 119.637 118.700 0.192 0.000 2.485 109 N HA -0.077 4.663 4.740 0.001 0.000 0.199 109 N C 1.242 176.825 175.510 0.121 0.000 1.236 109 N CA 0.595 53.737 53.050 0.154 0.000 0.852 109 N CB -0.139 38.434 38.487 0.143 0.000 1.018 109 N HN 0.323 nan 8.380 nan 0.000 0.457 110 Q N 0.251 120.111 119.800 0.100 0.000 2.269 110 Q HA 0.105 4.445 4.340 0.001 0.000 0.201 110 Q C -0.313 175.719 176.000 0.054 0.000 0.946 110 Q CA 1.057 56.906 55.803 0.076 0.000 0.877 110 Q CB 0.453 29.216 28.738 0.042 0.000 0.963 110 Q HN -0.039 nan 8.270 nan 0.000 0.472 111 K N -1.135 119.303 120.400 0.063 0.000 2.426 111 K HA 0.280 4.601 4.320 0.001 0.000 0.251 111 K C -0.089 176.552 176.600 0.068 0.000 0.941 111 K CA 0.051 56.361 56.287 0.039 0.000 0.808 111 K CB 1.833 34.323 32.500 -0.017 0.000 1.265 111 K HN 0.010 nan 8.250 nan 0.000 0.432 112 S N -1.182 114.550 115.700 0.052 0.000 2.517 112 S HA -0.018 4.453 4.470 0.001 0.000 0.214 112 S C 0.486 175.125 174.600 0.064 0.000 0.991 112 S CA -0.012 58.228 58.200 0.066 0.000 0.906 112 S CB -0.212 63.022 63.200 0.055 0.000 0.789 112 S HN 0.658 nan 8.310 nan 0.000 0.513 113 D N 2.394 122.814 120.400 0.034 0.000 2.507 113 D HA 0.241 4.882 4.640 0.001 0.000 0.280 113 D C -0.253 176.034 176.300 -0.022 0.000 1.219 113 D CA -0.422 53.591 54.000 0.022 0.000 1.085 113 D CB -0.046 40.764 40.800 0.018 0.000 1.134 113 D HN 0.191 nan 8.370 nan 0.000 0.583 114 D N -2.308 118.032 120.400 -0.099 0.000 2.643 114 D HA 0.072 4.713 4.640 0.001 0.000 0.244 114 D C 0.672 176.667 176.300 -0.509 0.000 1.257 114 D CA -0.369 53.401 54.000 -0.383 0.000 0.831 114 D CB -0.308 40.291 40.800 -0.336 0.000 1.043 114 D HN 0.218 nan 8.370 nan 0.000 0.488 115 S N -0.548 114.857 115.700 -0.492 0.000 2.522 115 S HA 0.012 4.483 4.470 0.001 0.000 0.227 115 S C 1.611 175.886 174.600 -0.542 0.000 0.986 115 S CA 0.018 57.708 58.200 -0.849 0.000 0.929 115 S CB -0.416 61.805 63.200 -1.631 0.000 0.769 115 S HN 0.336 nan 8.310 nan 0.000 0.529 116 L N -0.222 120.806 121.223 -0.325 0.000 2.416 116 L HA 0.285 4.626 4.340 0.001 0.000 0.216 116 L C 1.031 177.950 176.870 0.081 0.000 1.098 116 L CA 0.030 54.838 54.840 -0.055 0.000 0.840 116 L CB -0.252 41.935 42.059 0.213 0.000 0.981 116 L HN 0.512 nan 8.230 nan 0.000 0.462 117 Y N -2.553 117.720 120.300 -0.046 0.000 2.876 117 Y HA 0.716 5.267 4.550 0.001 0.000 0.318 117 Y C -0.541 175.177 175.900 -0.304 0.000 1.275 117 Y CA -2.119 55.891 58.100 -0.150 0.000 1.144 117 Y CB 0.283 38.701 38.460 -0.071 0.000 1.376 117 Y HN -0.293 nan 8.280 nan 0.000 0.589 118 F N -0.089 120.123 119.950 0.437 0.000 2.575 118 F HA 0.711 5.239 4.527 0.001 0.000 0.330 118 F C -0.344 175.681 175.800 0.375 0.000 1.056 118 F CA -1.109 57.084 58.000 0.321 0.000 0.964 118 F CB 2.220 41.376 39.000 0.259 0.000 1.258 118 F HN 0.365 nan 8.300 nan 0.000 0.484 119 K N 0.686 121.397 120.400 0.518 0.000 2.553 119 K HA 0.439 4.760 4.320 0.001 0.000 0.250 119 K C -0.600 176.251 176.600 0.418 0.000 0.953 119 K CA -0.490 56.041 56.287 0.405 0.000 0.800 119 K CB 1.670 34.394 32.500 0.372 0.000 1.243 119 K HN 0.810 nan 8.250 nan 0.000 0.435 120 S N 1.979 117.849 115.700 0.283 0.000 2.625 120 S HA 0.126 4.596 4.470 0.001 0.000 0.262 120 S C 0.931 175.512 174.600 -0.032 0.000 1.223 120 S CA -0.206 58.129 58.200 0.225 0.000 0.993 120 S CB 0.709 63.972 63.200 0.104 0.000 1.051 120 S HN 0.713 nan 8.310 nan 0.000 0.562 121 E N 0.416 120.440 120.200 -0.294 0.000 2.110 121 E HA -0.094 4.257 4.350 0.001 0.000 0.193 121 E C 1.803 178.163 176.600 -0.400 0.000 0.988 121 E CA 1.583 57.505 56.400 -0.797 0.000 0.804 121 E CB -0.503 28.960 29.700 -0.395 0.000 0.745 121 E HN 0.907 nan 8.360 nan 0.000 0.458 122 T N -2.683 111.768 114.554 -0.171 0.000 3.129 122 T HA 0.271 4.621 4.350 0.001 0.000 0.251 122 T C 1.394 176.068 174.700 -0.043 0.000 1.117 122 T CA 0.274 62.321 62.100 -0.088 0.000 1.034 122 T CB 0.555 69.398 68.868 -0.042 0.000 0.968 122 T HN 0.293 nan 8.240 nan 0.000 0.526 123 G N 1.074 109.859 108.800 -0.025 0.000 2.141 123 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 123 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 123 G C 0.104 175.043 174.900 0.065 0.000 0.982 123 G CA -0.035 45.090 45.100 0.041 0.000 0.662 123 G HN 0.638 nan 8.290 nan 0.000 0.527 124 T N 1.265 115.856 114.554 0.061 0.000 2.779 124 T HA 0.445 4.796 4.350 0.001 0.000 0.296 124 T C 0.715 175.477 174.700 0.104 0.000 0.938 124 T CA -0.100 62.035 62.100 0.058 0.000 1.119 124 T CB 2.004 70.898 68.868 0.044 0.000 0.891 124 T HN 0.362 nan 8.240 nan 0.000 0.526 125 V N 5.406 125.358 119.914 0.064 0.000 2.546 125 V HA 0.278 4.399 4.120 0.001 0.000 0.284 125 V C 0.584 176.705 176.094 0.044 0.000 1.050 125 V CA -0.709 61.634 62.300 0.070 0.000 0.981 125 V CB 1.138 32.878 31.823 -0.139 0.000 0.990 125 V HN 0.806 nan 8.190 nan 0.000 0.474 126 N N 4.034 122.848 118.700 0.190 0.000 2.342 126 N HA 0.430 5.171 4.740 0.001 0.000 0.293 126 N C -0.632 175.020 175.510 0.237 0.000 1.026 126 N CA -0.587 52.578 53.050 0.192 0.000 0.857 126 N CB 1.821 40.446 38.487 0.229 0.000 1.256 126 N HN 0.633 nan 8.380 nan 0.000 0.484 127 K N 2.341 122.775 120.400 0.057 0.000 3.165 127 K HA 0.097 4.417 4.320 0.001 0.000 0.206 127 K C 0.254 176.969 176.600 0.193 0.000 1.123 127 K CA -0.042 56.227 56.287 -0.029 0.000 0.978 127 K CB 0.618 32.716 32.500 -0.669 0.000 0.749 127 K HN 0.640 nan 8.250 nan 0.000 0.454 128 E N -0.158 120.205 120.200 0.271 0.000 2.479 128 E HA 0.021 4.372 4.350 0.001 0.000 0.193 128 E C 0.351 177.184 176.600 0.387 0.000 1.049 128 E CA 0.278 56.839 56.400 0.268 0.000 0.870 128 E CB 0.651 30.449 29.700 0.163 0.000 0.944 128 E HN -0.026 nan 8.360 nan 0.000 0.492 129 T N -0.262 114.596 114.554 0.507 0.000 2.775 129 T HA 0.312 4.663 4.350 0.001 0.000 0.320 129 T C -1.646 173.379 174.700 0.542 0.000 1.597 129 T CA -0.766 61.637 62.100 0.506 0.000 1.022 129 T CB 1.032 70.157 68.868 0.429 0.000 1.485 129 T HN 0.130 nan 8.240 nan 0.000 0.494 130 L N 3.440 124.887 121.223 0.373 0.000 2.367 130 L HA 0.382 4.723 4.340 0.001 0.000 0.275 130 L C 0.923 177.789 176.870 -0.007 0.000 1.129 130 L CA -0.734 54.212 54.840 0.176 0.000 0.839 130 L CB 0.649 42.764 42.059 0.093 0.000 1.133 130 L HN 0.632 nan 8.230 nan 0.000 0.453 131 N N 5.168 123.692 118.700 -0.293 0.000 2.440 131 N HA 0.005 4.746 4.740 0.001 0.000 0.265 131 N C -1.818 173.515 175.510 -0.296 0.000 1.239 131 N CA -1.130 51.572 53.050 -0.581 0.000 0.909 131 N CB 1.385 39.458 38.487 -0.690 0.000 1.066 131 N HN 0.290 nan 8.380 nan 0.000 0.474 132 P HA -0.095 nan 4.420 nan 0.000 0.222 132 P C 1.364 178.553 177.300 -0.186 0.000 1.142 132 P CA 0.829 63.676 63.100 -0.421 0.000 0.788 132 P CB 0.281 31.631 31.700 -0.583 0.000 0.767 133 L N -1.414 119.764 121.223 -0.076 0.000 2.201 133 L HA -0.057 4.284 4.340 0.001 0.000 0.212 133 L C 1.502 178.477 176.870 0.175 0.000 1.105 133 L CA 0.538 55.461 54.840 0.138 0.000 0.775 133 L CB -0.675 41.609 42.059 0.376 0.000 0.913 133 L HN -0.073 nan 8.230 nan 0.000 0.440 134 A N -0.246 122.551 122.820 -0.038 0.000 3.135 134 A HA 0.154 4.475 4.320 0.001 0.000 0.253 134 A C 1.720 179.255 177.584 -0.082 0.000 1.638 134 A CA 0.328 52.295 52.037 -0.116 0.000 1.295 134 A CB -0.425 18.448 19.000 -0.213 0.000 1.106 134 A HN 0.418 nan 8.150 nan 0.000 0.648 135 S N 0.691 116.380 115.700 -0.017 0.000 2.419 135 S HA -0.232 4.239 4.470 0.001 0.000 0.235 135 S C 1.404 175.978 174.600 -0.043 0.000 1.019 135 S CA 1.405 59.586 58.200 -0.031 0.000 0.982 135 S CB -0.342 62.867 63.200 0.015 0.000 0.789 135 S HN 0.743 nan 8.310 nan 0.000 0.490 136 D N 2.003 122.391 120.400 -0.021 0.000 2.097 136 D HA -0.068 4.573 4.640 0.001 0.000 0.197 136 D C 1.966 178.247 176.300 -0.032 0.000 0.984 136 D CA 1.030 55.021 54.000 -0.015 0.000 0.826 136 D CB -0.953 39.851 40.800 0.006 0.000 0.973 136 D HN 0.417 nan 8.370 nan 0.000 0.460 137 V N 1.099 120.982 119.914 -0.052 0.000 2.270 137 V HA -0.170 3.950 4.120 0.001 0.000 0.245 137 V C 2.798 178.847 176.094 -0.075 0.000 1.043 137 V CA 1.158 63.435 62.300 -0.038 0.000 1.014 137 V CB -0.491 31.297 31.823 -0.058 0.000 0.645 137 V HN 0.161 nan 8.190 nan 0.000 0.447 138 I N -0.032 120.424 120.570 -0.191 0.000 2.151 138 I HA -0.331 3.840 4.170 0.001 0.000 0.243 138 I C 2.770 178.674 176.117 -0.355 0.000 1.080 138 I CA 2.150 63.176 61.300 -0.457 0.000 1.339 138 I CB -0.464 37.203 38.000 -0.555 0.000 1.039 138 I HN 0.269 nan 8.210 nan 0.000 0.409 139 R N 1.391 121.778 120.500 -0.189 0.000 2.091 139 R HA -0.244 4.096 4.340 0.001 0.000 0.238 139 R C 2.298 178.564 176.300 -0.057 0.000 1.136 139 R CA 1.911 57.946 56.100 -0.110 0.000 0.959 139 R CB -0.140 30.127 30.300 -0.056 0.000 0.856 139 R HN 0.282 nan 8.270 nan 0.000 0.437 140 K N 0.105 120.493 120.400 -0.019 0.000 1.975 140 K HA -0.127 4.194 4.320 0.001 0.000 0.210 140 K C 1.866 178.514 176.600 0.080 0.000 1.041 140 K CA 1.512 57.822 56.287 0.039 0.000 0.942 140 K CB -0.027 32.513 32.500 0.065 0.000 0.729 140 K HN 0.083 nan 8.250 nan 0.000 0.439 141 E N 0.138 120.418 120.200 0.134 0.000 2.085 141 E HA -0.209 4.142 4.350 0.001 0.000 0.194 141 E C 2.143 178.782 176.600 0.065 0.000 0.994 141 E CA 1.384 57.924 56.400 0.233 0.000 0.801 141 E CB -0.424 29.522 29.700 0.410 0.000 0.743 141 E HN 0.445 nan 8.360 nan 0.000 0.453 142 Y N 0.652 120.726 120.300 -0.377 0.000 2.263 142 Y HA 0.033 4.583 4.550 0.001 0.000 0.292 142 Y C 2.586 178.019 175.900 -0.779 0.000 1.130 142 Y CA 0.760 58.402 58.100 -0.763 0.000 1.179 142 Y CB -1.066 36.930 38.460 -0.773 0.000 0.998 142 Y HN 0.085 nan 8.280 nan 0.000 0.532 143 G N -0.280 108.395 108.800 -0.208 0.000 2.421 143 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 143 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 143 G C 1.553 176.431 174.900 -0.037 0.000 1.171 143 G CA 0.939 45.972 45.100 -0.112 0.000 0.775 143 G HN 0.390 nan 8.290 nan 0.000 0.543 144 E N -0.383 119.843 120.200 0.045 0.000 2.051 144 E HA -0.087 4.264 4.350 0.001 0.000 0.192 144 E C 2.392 179.103 176.600 0.186 0.000 0.991 144 E CA 0.760 57.264 56.400 0.174 0.000 0.799 144 E CB -0.199 29.684 29.700 0.305 0.000 0.748 144 E HN 0.305 nan 8.360 nan 0.000 0.449 145 L N 0.422 121.730 121.223 0.142 0.000 2.012 145 L HA -0.214 4.127 4.340 0.001 0.000 0.210 145 L C 2.010 178.970 176.870 0.151 0.000 1.073 145 L CA 1.750 56.667 54.840 0.128 0.000 0.748 145 L CB -0.572 41.426 42.059 -0.101 0.000 0.891 145 L HN 0.249 nan 8.230 nan 0.000 0.431 146 Y N -1.086 119.200 120.300 -0.023 0.000 2.181 146 Y HA -0.267 4.284 4.550 0.001 0.000 0.288 146 Y C 2.442 178.234 175.900 -0.181 0.000 1.146 146 Y CA 1.049 59.105 58.100 -0.073 0.000 1.164 146 Y CB -0.572 37.761 38.460 -0.212 0.000 0.982 146 Y HN 0.230 nan 8.280 nan 0.000 0.515 147 T N -0.072 114.485 114.554 0.005 0.000 2.777 147 T HA -0.154 4.196 4.350 0.001 0.000 0.266 147 T C 2.106 176.764 174.700 -0.069 0.000 1.040 147 T CA 1.072 63.136 62.100 -0.061 0.000 1.141 147 T CB -0.416 68.438 68.868 -0.024 0.000 0.868 147 T HN 0.442 nan 8.240 nan 0.000 0.444 148 A N 0.831 123.589 122.820 -0.102 0.000 1.930 148 A HA 0.041 4.362 4.320 0.001 0.000 0.217 148 A C 1.993 179.274 177.584 -0.505 0.000 1.175 148 A CA 1.053 52.936 52.037 -0.257 0.000 0.627 148 A CB -0.881 17.731 19.000 -0.647 0.000 0.815 148 A HN 0.475 nan 8.150 nan 0.000 0.443 149 F N 1.017 120.637 119.950 -0.550 0.000 2.113 149 F HA -0.037 4.490 4.527 0.001 0.000 0.297 149 F C 2.521 178.153 175.800 -0.280 0.000 1.103 149 F CA 1.204 58.775 58.000 -0.715 0.000 1.248 149 F CB -0.401 38.494 39.000 -0.174 0.000 0.999 149 F HN 0.243 nan 8.300 nan 0.000 0.475 150 A N 0.424 123.338 122.820 0.158 0.000 1.940 150 A HA -0.132 4.189 4.320 0.001 0.000 0.219 150 A C 2.394 180.041 177.584 0.104 0.000 1.176 150 A CA 1.952 54.230 52.037 0.402 0.000 0.631 150 A CB -1.574 17.646 19.000 0.367 0.000 0.814 150 A HN 0.523 nan 8.150 nan 0.000 0.446 151 A N -0.243 122.518 122.820 -0.099 0.000 1.873 151 A HA 0.194 4.515 4.320 0.001 0.000 0.215 151 A C 2.517 179.992 177.584 -0.180 0.000 1.186 151 A CA 2.030 53.988 52.037 -0.131 0.000 0.616 151 A CB -1.043 17.889 19.000 -0.113 0.000 0.823 151 A HN 1.090 nan 8.150 nan 0.000 0.442 152 A N -1.146 121.466 122.820 -0.347 0.000 1.933 152 A HA -0.066 4.254 4.320 0.001 0.000 0.218 152 A C 1.972 179.425 177.584 -0.218 0.000 1.175 152 A CA 1.862 53.705 52.037 -0.323 0.000 0.628 152 A CB -0.371 18.259 19.000 -0.617 0.000 0.814 152 A HN 0.420 nan 8.150 nan 0.000 0.444 153 M N -0.748 118.677 119.600 -0.292 0.000 2.502 153 M HA 0.100 4.581 4.480 0.001 0.000 0.243 153 M C 1.643 178.061 176.300 0.197 0.000 1.130 153 M CA 0.633 55.913 55.300 -0.034 0.000 1.055 153 M CB -0.857 31.534 32.600 -0.348 0.000 1.457 153 M HN 0.568 nan 8.290 nan 0.000 0.488 154 K N 1.973 122.396 120.400 0.038 0.000 2.059 154 K HA -0.159 4.161 4.320 0.001 0.000 0.212 154 K C -0.913 175.587 176.600 -0.167 0.000 1.050 154 K CA 1.655 57.859 56.287 -0.138 0.000 0.927 154 K CB -0.755 31.625 32.500 -0.199 0.000 0.714 154 K HN 0.166 nan 8.250 nan 0.000 0.447 155 P HA -0.129 nan 4.420 nan 0.000 0.234 155 P C -0.134 176.822 177.300 -0.572 0.000 1.167 155 P CA 1.155 63.976 63.100 -0.464 0.000 0.763 155 P CB -0.035 31.291 31.700 -0.623 0.000 0.835 156 Y N 0.110 120.414 120.300 0.007 0.000 2.660 156 Y HA 0.209 4.760 4.550 0.001 0.000 0.254 156 Y C 2.167 178.125 175.900 0.097 0.000 1.176 156 Y CA -0.603 57.515 58.100 0.030 0.000 1.195 156 Y CB -0.082 38.383 38.460 0.010 0.000 1.190 156 Y HN -0.064 nan 8.280 nan 0.000 0.535 157 K N 0.469 120.998 120.400 0.215 0.000 2.218 157 K HA -0.234 4.087 4.320 0.001 0.000 0.205 157 K C 0.959 177.672 176.600 0.188 0.000 1.046 157 K CA 2.125 58.585 56.287 0.289 0.000 0.933 157 K CB -0.362 32.179 32.500 0.068 0.000 0.728 157 K HN 0.415 nan 8.250 nan 0.000 0.454 158 D N 1.759 122.226 120.400 0.112 0.000 2.312 158 D HA -0.111 4.529 4.640 0.001 0.000 0.211 158 D C 1.836 178.186 176.300 0.083 0.000 0.964 158 D CA 1.345 55.394 54.000 0.080 0.000 0.877 158 D CB 0.062 40.888 40.800 0.043 0.000 0.924 158 D HN 0.374 nan 8.370 nan 0.000 0.515 159 V N -2.039 117.941 119.914 0.110 0.000 3.621 159 V HA 0.303 4.423 4.120 0.001 0.000 0.285 159 V C 0.952 177.087 176.094 0.068 0.000 1.346 159 V CA -0.505 61.841 62.300 0.077 0.000 1.104 159 V CB -0.406 31.469 31.823 0.086 0.000 0.913 159 V HN -0.047 nan 8.190 nan 0.000 0.432 160 I N 1.799 122.422 120.570 0.088 0.000 2.312 160 I HA 0.512 4.682 4.170 0.001 0.000 0.291 160 I C 1.400 177.532 176.117 0.025 0.000 1.031 160 I CA 0.201 61.519 61.300 0.030 0.000 1.293 160 I CB 1.547 39.531 38.000 -0.028 0.000 1.403 160 I HN 0.210 nan 8.210 nan 0.000 0.484 161 A N 6.604 129.430 122.820 0.010 0.000 2.044 161 A HA 0.126 4.447 4.320 0.001 0.000 0.213 161 A C 0.811 178.367 177.584 -0.046 0.000 1.169 161 A CA 0.784 52.855 52.037 0.056 0.000 0.724 161 A CB 0.291 19.410 19.000 0.198 0.000 0.840 161 A HN 0.733 nan 8.150 nan 0.000 0.463 162 K N -1.217 119.087 120.400 -0.161 0.000 2.642 162 K HA 0.567 4.887 4.320 0.001 0.000 0.290 162 K C -2.283 174.095 176.600 -0.371 0.000 1.006 162 K CA -0.690 55.434 56.287 -0.272 0.000 0.869 162 K CB 0.795 33.093 32.500 -0.338 0.000 1.499 162 K HN 0.098 nan 8.250 nan 0.000 0.403 163 I N 2.294 122.584 120.570 -0.466 0.000 2.545 163 I HA 0.361 4.531 4.170 0.001 0.000 0.292 163 I C -1.264 174.559 176.117 -0.489 0.000 1.040 163 I CA -0.884 60.101 61.300 -0.524 0.000 1.068 163 I CB 1.858 39.385 38.000 -0.789 0.000 1.251 163 I HN 0.538 nan 8.210 nan 0.000 0.424 164 Y N 5.548 125.629 120.300 -0.365 0.000 2.387 164 Y HA 0.594 5.144 4.550 0.001 0.000 0.336 164 Y C -0.284 175.444 175.900 -0.286 0.000 1.067 164 Y CA -0.700 57.238 58.100 -0.271 0.000 1.114 164 Y CB 1.803 40.128 38.460 -0.226 0.000 1.208 164 Y HN 0.264 nan 8.280 nan 0.000 0.458 165 L N 2.344 123.571 121.223 0.007 0.000 2.325 165 L HA 0.463 4.803 4.340 0.001 0.000 0.278 165 L C -0.098 176.802 176.870 0.051 0.000 1.023 165 L CA -0.874 53.938 54.840 -0.046 0.000 0.811 165 L CB 1.859 43.877 42.059 -0.068 0.000 1.249 165 L HN 0.482 nan 8.230 nan 0.000 0.431 166 S N 0.682 116.422 115.700 0.067 0.000 2.430 166 S HA 0.383 4.854 4.470 0.001 0.000 0.289 166 S C 0.834 175.554 174.600 0.201 0.000 1.143 166 S CA -0.358 57.928 58.200 0.143 0.000 1.067 166 S CB 1.037 64.400 63.200 0.273 0.000 0.964 166 S HN 0.804 nan 8.310 nan 0.000 0.485 167 G N 2.834 111.742 108.800 0.181 0.000 3.042 167 G HA2 0.547 4.508 3.960 0.001 0.000 0.212 167 G HA3 0.547 4.508 3.960 0.001 0.000 0.212 167 G C 0.655 175.713 174.900 0.264 0.000 1.166 167 G CA 0.190 45.441 45.100 0.252 0.000 0.767 167 G HN 1.195 nan 8.290 nan 0.000 0.546 168 G N -0.667 108.238 108.800 0.175 0.000 2.404 168 G HA2 0.344 4.304 3.960 0.001 0.000 0.253 168 G HA3 0.344 4.304 3.960 0.001 0.000 0.253 168 G C -3.252 171.656 174.900 0.013 0.000 1.253 168 G CA -0.762 44.404 45.100 0.109 0.000 0.917 168 G HN -0.048 nan 8.290 nan 0.000 0.480 169 P HA 0.359 nan 4.420 nan 0.000 0.262 169 P C 0.611 177.776 177.300 -0.224 0.000 1.182 169 P CA 1.884 64.925 63.100 -0.097 0.000 0.761 169 P CB 1.025 32.625 31.700 -0.166 0.000 0.795 170 A N 3.805 126.438 122.820 -0.313 0.000 2.798 170 A HA -0.090 4.231 4.320 0.001 0.000 0.282 170 A C 1.492 178.703 177.584 -0.621 0.000 1.464 170 A CA 1.361 53.180 52.037 -0.364 0.000 0.844 170 A CB -2.408 16.547 19.000 -0.075 0.000 1.006 170 A HN 1.087 nan 8.150 nan 0.000 0.577 171 G N -2.360 105.768 108.800 -1.120 0.000 2.148 171 G HA2 -0.175 3.786 3.960 0.001 0.000 0.254 171 G HA3 -0.175 3.786 3.960 0.001 0.000 0.254 171 G C -0.241 174.580 174.900 -0.130 0.000 0.981 171 G CA 1.038 45.862 45.100 -0.460 0.000 0.670 171 G HN 1.268 nan 8.290 nan 0.000 0.528 172 E N -1.095 119.050 120.200 -0.091 0.000 2.227 172 E HA 0.601 4.951 4.350 0.001 0.000 0.268 172 E C -0.112 176.545 176.600 0.096 0.000 0.907 172 E CA -1.128 55.302 56.400 0.049 0.000 0.786 172 E CB 1.985 31.734 29.700 0.081 0.000 1.191 172 E HN 0.205 nan 8.360 nan 0.000 0.411 173 L N 4.713 126.055 121.223 0.197 0.000 2.462 173 L HA 0.231 4.572 4.340 0.001 0.000 0.283 173 L C -0.355 176.593 176.870 0.130 0.000 1.166 173 L CA 0.785 55.738 54.840 0.188 0.000 0.964 173 L CB -0.851 41.388 42.059 0.299 0.000 1.294 173 L HN 0.578 nan 8.230 nan 0.000 0.449 174 R N 2.126 122.567 120.500 -0.099 0.000 2.835 174 R HA 0.378 4.719 4.340 0.001 0.000 0.271 174 R C -1.550 174.488 176.300 -0.437 0.000 1.013 174 R CA -1.037 54.883 56.100 -0.300 0.000 0.876 174 R CB 0.529 30.718 30.300 -0.185 0.000 1.348 174 R HN 0.168 nan 8.270 nan 0.000 0.453 175 Y N 0.296 120.384 120.300 -0.354 0.000 2.419 175 Y HA 0.416 4.966 4.550 0.001 0.000 0.328 175 Y C -1.675 173.941 175.900 -0.474 0.000 1.162 175 Y CA -2.306 55.536 58.100 -0.430 0.000 1.174 175 Y CB 1.836 40.102 38.460 -0.325 0.000 1.228 175 Y HN 0.394 nan 8.280 nan 0.000 0.473 176 P HA 0.002 nan 4.420 nan 0.000 0.225 176 P C 0.250 177.388 177.300 -0.270 0.000 1.768 176 P CA 0.246 63.091 63.100 -0.426 0.000 0.943 176 P CB -0.148 31.274 31.700 -0.464 0.000 1.936 177 S N -0.073 115.510 115.700 -0.196 0.000 2.436 177 S HA -0.114 4.357 4.470 0.001 0.000 0.228 177 S C 0.763 175.425 174.600 0.102 0.000 1.014 177 S CA 0.135 58.323 58.200 -0.020 0.000 0.950 177 S CB -1.081 62.143 63.200 0.040 0.000 0.784 177 S HN 0.393 nan 8.310 nan 0.000 0.504 178 Y N 2.251 122.594 120.300 0.072 0.000 2.721 178 Y HA 0.737 5.288 4.550 0.001 0.000 0.328 178 Y C -0.181 175.783 175.900 0.106 0.000 1.003 178 Y CA -0.944 57.243 58.100 0.145 0.000 1.275 178 Y CB 0.110 38.767 38.460 0.330 0.000 1.097 178 Y HN 0.128 nan 8.280 nan 0.000 0.514 179 T N -1.558 113.080 114.554 0.140 0.000 2.906 179 T HA 0.314 4.665 4.350 0.001 0.000 0.295 179 T C 0.634 175.378 174.700 0.075 0.000 1.061 179 T CA -0.532 61.613 62.100 0.076 0.000 1.000 179 T CB 1.752 70.626 68.868 0.011 0.000 1.103 179 T HN 0.452 nan 8.240 nan 0.000 0.486 180 T N 1.706 116.293 114.554 0.055 0.000 2.708 180 T HA -0.108 4.243 4.350 0.001 0.000 0.266 180 T C 2.205 176.919 174.700 0.024 0.000 1.037 180 T CA 1.953 64.075 62.100 0.037 0.000 1.146 180 T CB -0.616 68.266 68.868 0.023 0.000 0.865 180 T HN 0.702 nan 8.240 nan 0.000 0.435 181 S N 1.355 117.065 115.700 0.016 0.000 2.368 181 S HA -0.132 4.339 4.470 0.001 0.000 0.225 181 S C 1.797 176.405 174.600 0.014 0.000 1.030 181 S CA 1.178 59.382 58.200 0.008 0.000 0.999 181 S CB -0.409 62.790 63.200 -0.002 0.000 0.844 181 S HN 0.448 nan 8.310 nan 0.000 0.459 182 D N 0.653 121.067 120.400 0.024 0.000 2.349 182 D HA 0.129 4.770 4.640 0.001 0.000 0.224 182 D C 1.126 177.446 176.300 0.034 0.000 1.029 182 D CA 0.559 54.577 54.000 0.030 0.000 0.879 182 D CB -0.485 40.338 40.800 0.039 0.000 0.906 182 D HN 0.398 nan 8.370 nan 0.000 0.528 183 G N 0.686 109.507 108.800 0.035 0.000 2.295 183 G HA2 -0.272 3.688 3.960 0.001 0.000 0.287 183 G HA3 -0.272 3.688 3.960 0.001 0.000 0.287 183 G C 0.707 175.639 174.900 0.052 0.000 1.055 183 G CA 0.908 46.028 45.100 0.034 0.000 0.922 183 G HN 0.442 nan 8.290 nan 0.000 0.503 184 T N -2.660 111.946 114.554 0.086 0.000 3.231 184 T HA 0.576 4.926 4.350 0.001 0.000 0.292 184 T C 1.259 176.086 174.700 0.213 0.000 1.001 184 T CA 0.645 62.827 62.100 0.138 0.000 0.920 184 T CB 1.055 70.012 68.868 0.148 0.000 1.140 184 T HN 1.287 nan 8.240 nan 0.000 0.525 185 G N 0.753 109.638 108.800 0.142 0.000 2.634 185 G HA2 0.390 4.350 3.960 0.001 0.000 0.255 185 G HA3 0.390 4.350 3.960 0.001 0.000 0.255 185 G C -0.568 174.315 174.900 -0.029 0.000 1.205 185 G CA -0.823 44.353 45.100 0.127 0.000 0.884 185 G HN 0.481 nan 8.290 nan 0.000 0.549 186 Y N 1.664 121.723 120.300 -0.403 0.000 2.712 186 Y HA 0.223 4.774 4.550 0.001 0.000 0.333 186 Y C -0.911 174.704 175.900 -0.476 0.000 1.225 186 Y CA -0.894 56.664 58.100 -0.903 0.000 1.499 186 Y CB 1.115 38.867 38.460 -1.179 0.000 1.288 186 Y HN 0.326 nan 8.280 nan 0.000 0.575 187 P HA 0.158 nan 4.420 nan 0.000 0.259 187 P C -0.733 176.298 177.300 -0.449 0.000 1.530 187 P CA -0.069 62.165 63.100 -1.443 0.000 1.022 187 P CB 0.178 31.037 31.700 -1.402 0.000 1.514 188 S N 1.201 116.779 115.700 -0.203 0.000 2.589 188 S HA 0.247 4.718 4.470 0.001 0.000 0.265 188 S C 0.725 175.450 174.600 0.208 0.000 1.342 188 S CA -0.578 57.635 58.200 0.022 0.000 1.005 188 S CB 0.526 63.736 63.200 0.017 0.000 0.909 188 S HN 0.342 nan 8.310 nan 0.000 0.555 189 R N 0.160 120.738 120.500 0.130 0.000 2.679 189 R HA 0.582 4.923 4.340 0.001 0.000 0.269 189 R C 0.437 176.793 176.300 0.092 0.000 1.076 189 R CA -0.456 55.703 56.100 0.099 0.000 1.160 189 R CB -0.086 30.243 30.300 0.048 0.000 1.054 189 R HN 0.604 nan 8.270 nan 0.000 0.507 190 G N 0.833 109.648 108.800 0.024 0.000 2.462 190 G HA2 0.365 4.325 3.960 0.001 0.000 0.319 190 G HA3 0.365 4.325 3.960 0.001 0.000 0.319 190 G C -1.005 173.840 174.900 -0.092 0.000 1.171 190 G CA -1.059 44.050 45.100 0.014 0.000 0.920 190 G HN 0.498 nan 8.290 nan 0.000 0.499 191 K N -0.123 120.246 120.400 -0.051 0.000 2.156 191 K HA 0.371 4.691 4.320 0.001 0.000 0.254 191 K C -0.935 175.631 176.600 -0.057 0.000 0.950 191 K CA -0.455 55.809 56.287 -0.039 0.000 0.849 191 K CB 1.860 34.384 32.500 0.040 0.000 1.100 191 K HN 0.354 nan 8.250 nan 0.000 0.434 192 F N 1.738 121.750 119.950 0.103 0.000 2.529 192 F HA 0.009 4.536 4.527 0.001 0.000 0.365 192 F C 1.207 177.176 175.800 0.282 0.000 1.102 192 F CA 0.151 58.205 58.000 0.089 0.000 1.271 192 F CB 0.669 39.651 39.000 -0.031 0.000 1.120 192 F HN 0.200 nan 8.300 nan 0.000 0.579 193 Q N 3.630 123.648 119.800 0.364 0.000 2.824 193 Q HA 0.427 4.768 4.340 0.001 0.000 0.371 193 Q C -0.279 175.940 176.000 0.365 0.000 1.071 193 Q CA -0.148 55.869 55.803 0.357 0.000 1.064 193 Q CB 1.227 30.094 28.738 0.214 0.000 1.332 193 Q HN 0.695 nan 8.270 nan 0.000 0.445 194 A N 0.424 123.391 122.820 0.246 0.000 2.843 194 A HA 0.354 4.675 4.320 0.001 0.000 0.248 194 A C -0.491 176.948 177.584 -0.242 0.000 0.904 194 A CA -0.281 51.820 52.037 0.107 0.000 1.091 194 A CB 0.061 19.215 19.000 0.257 0.000 1.208 194 A HN 0.350 nan 8.150 nan 0.000 0.476 195 Y N 0.659 121.095 120.300 0.227 0.000 2.584 195 Y HA 0.165 4.716 4.550 0.001 0.000 0.254 195 Y C 1.465 177.459 175.900 0.157 0.000 1.177 195 Y CA 0.293 58.490 58.100 0.161 0.000 1.216 195 Y CB 0.301 38.836 38.460 0.126 0.000 1.172 195 Y HN 0.406 nan 8.280 nan 0.000 0.529 196 T N -2.666 112.032 114.554 0.239 0.000 2.899 196 T HA 0.084 4.434 4.350 0.001 0.000 0.295 196 T C 1.155 175.952 174.700 0.161 0.000 1.033 196 T CA -0.589 61.616 62.100 0.174 0.000 1.084 196 T CB 1.339 70.247 68.868 0.067 0.000 0.979 196 T HN 0.073 nan 8.240 nan 0.000 0.532 197 E N 0.456 120.742 120.200 0.144 0.000 2.160 197 E HA -0.093 4.258 4.350 0.001 0.000 0.195 197 E C 1.402 178.090 176.600 0.146 0.000 0.991 197 E CA 0.897 57.376 56.400 0.132 0.000 0.810 197 E CB -0.471 29.301 29.700 0.119 0.000 0.742 197 E HN 0.802 nan 8.360 nan 0.000 0.466 198 F N 1.291 121.256 119.950 0.026 0.000 2.186 198 F HA -0.110 4.418 4.527 0.001 0.000 0.299 198 F C 2.204 178.064 175.800 0.099 0.000 1.090 198 F CA 1.312 59.334 58.000 0.036 0.000 1.307 198 F CB -0.191 38.799 39.000 -0.017 0.000 1.019 198 F HN -0.005 nan 8.300 nan 0.000 0.489 199 A N 0.184 123.110 122.820 0.175 0.000 1.897 199 A HA -0.148 4.173 4.320 0.001 0.000 0.215 199 A C 2.229 179.873 177.584 0.101 0.000 1.181 199 A CA 1.561 53.732 52.037 0.222 0.000 0.620 199 A CB -0.569 18.620 19.000 0.315 0.000 0.821 199 A HN 0.417 nan 8.150 nan 0.000 0.443 200 K N 0.597 121.028 120.400 0.052 0.000 2.057 200 K HA -0.138 4.183 4.320 0.001 0.000 0.207 200 K C 2.411 179.003 176.600 -0.012 0.000 1.049 200 K CA 1.731 58.033 56.287 0.025 0.000 0.931 200 K CB -0.259 32.274 32.500 0.055 0.000 0.714 200 K HN 0.653 nan 8.250 nan 0.000 0.440 201 S N 1.345 117.015 115.700 -0.051 0.000 2.368 201 S HA -0.092 4.378 4.470 0.001 0.000 0.224 201 S C 1.816 176.335 174.600 -0.135 0.000 1.029 201 S CA 0.768 58.912 58.200 -0.094 0.000 0.988 201 S CB -0.124 63.012 63.200 -0.107 0.000 0.838 201 S HN 0.097 nan 8.310 nan 0.000 0.462 202 K N 1.024 121.315 120.400 -0.181 0.000 2.057 202 K HA 0.044 4.365 4.320 0.001 0.000 0.207 202 K C 1.772 178.346 176.600 -0.043 0.000 1.049 202 K CA 1.030 57.278 56.287 -0.066 0.000 0.931 202 K CB -0.962 31.561 32.500 0.038 0.000 0.714 202 K HN 0.490 nan 8.250 nan 0.000 0.440 203 F N 2.492 122.104 119.950 -0.562 0.000 2.075 203 F HA -0.158 4.370 4.527 0.001 0.000 0.297 203 F C 2.550 178.141 175.800 -0.347 0.000 1.113 203 F CA 1.519 58.854 58.000 -1.107 0.000 1.218 203 F CB -0.465 37.766 39.000 -1.282 0.000 0.984 203 F HN -0.055 nan 8.300 nan 0.000 0.472 204 R N 0.372 120.670 120.500 -0.336 0.000 2.103 204 R HA -0.190 4.151 4.340 0.001 0.000 0.242 204 R C 2.299 178.457 176.300 -0.237 0.000 1.142 204 R CA 2.090 58.006 56.100 -0.305 0.000 0.960 204 R CB -0.522 29.697 30.300 -0.135 0.000 0.858 204 R HN 0.454 nan 8.270 nan 0.000 0.439 205 L N -1.221 119.917 121.223 -0.141 0.000 2.072 205 L HA -0.159 4.182 4.340 0.001 0.000 0.205 205 L C 2.317 179.155 176.870 -0.054 0.000 1.079 205 L CA 1.130 55.921 54.840 -0.082 0.000 0.752 205 L CB -0.610 41.431 42.059 -0.030 0.000 0.906 205 L HN 0.366 nan 8.230 nan 0.000 0.436 206 W N 0.521 121.705 121.300 -0.192 0.000 2.358 206 W HA -0.174 4.486 4.660 0.001 0.000 0.303 206 W C 2.206 178.584 176.519 -0.234 0.000 1.208 206 W CA 1.572 58.843 57.345 -0.123 0.000 1.274 206 W CB -0.264 29.209 29.460 0.021 0.000 1.138 206 W HN -0.209 nan 8.180 nan 0.000 0.515 207 V N 1.192 120.925 119.914 -0.302 0.000 2.223 207 V HA -0.339 3.782 4.120 0.001 0.000 0.244 207 V C 2.388 178.193 176.094 -0.482 0.000 1.045 207 V CA 2.220 64.222 62.300 -0.497 0.000 1.000 207 V CB -1.253 30.281 31.823 -0.483 0.000 0.635 207 V HN 0.208 nan 8.190 nan 0.000 0.445 208 L N 0.547 121.570 121.223 -0.333 0.000 2.127 208 L HA -0.214 4.127 4.340 0.001 0.000 0.211 208 L C 2.512 179.232 176.870 -0.249 0.000 1.089 208 L CA 1.806 56.498 54.840 -0.247 0.000 0.757 208 L CB -0.747 41.203 42.059 -0.180 0.000 0.899 208 L HN 0.500 nan 8.230 nan 0.000 0.434 209 N N 0.683 119.211 118.700 -0.285 0.000 2.171 209 N HA -0.226 4.514 4.740 0.001 0.000 0.184 209 N C 1.928 177.215 175.510 -0.373 0.000 1.021 209 N CA 1.308 54.201 53.050 -0.262 0.000 0.854 209 N CB 0.124 38.485 38.487 -0.210 0.000 0.994 209 N HN 0.310 nan 8.380 nan 0.000 0.426 210 K N -0.374 119.643 120.400 -0.638 0.000 2.057 210 K HA -0.138 4.183 4.320 0.001 0.000 0.206 210 K C 1.196 177.382 176.600 -0.691 0.000 1.050 210 K CA 1.279 57.068 56.287 -0.830 0.000 0.935 210 K CB -0.096 31.562 32.500 -1.403 0.000 0.715 210 K HN 0.318 nan 8.250 nan 0.000 0.439 211 Y N -0.932 119.173 120.300 -0.325 0.000 2.462 211 Y HA 0.153 4.703 4.550 0.001 0.000 0.261 211 Y C 1.642 177.417 175.900 -0.209 0.000 1.146 211 Y CA -0.219 57.721 58.100 -0.267 0.000 1.283 211 Y CB 1.002 39.258 38.460 -0.340 0.000 1.090 211 Y HN 0.397 nan 8.280 nan 0.000 0.526 212 G N 0.807 109.549 108.800 -0.096 0.000 3.163 212 G HA2 -0.379 3.582 3.960 0.001 0.000 0.227 212 G HA3 -0.379 3.582 3.960 0.001 0.000 0.227 212 G C 0.419 175.271 174.900 -0.079 0.000 1.300 212 G CA 0.682 45.732 45.100 -0.084 0.000 0.867 212 G HN 0.486 nan 8.290 nan 0.000 0.533 213 S N -0.780 114.876 115.700 -0.073 0.000 2.599 213 S HA 0.737 5.208 4.470 0.001 0.000 0.287 213 S C 0.807 175.338 174.600 -0.116 0.000 1.105 213 S CA 0.009 58.157 58.200 -0.086 0.000 0.899 213 S CB 2.158 65.314 63.200 -0.072 0.000 1.100 213 S HN 0.652 nan 8.310 nan 0.000 0.482 214 L N 1.133 122.285 121.223 -0.118 0.000 2.261 214 L HA -0.152 4.189 4.340 0.001 0.000 0.216 214 L C 1.799 178.578 176.870 -0.151 0.000 1.114 214 L CA 1.220 55.974 54.840 -0.143 0.000 0.777 214 L CB -0.648 41.348 42.059 -0.105 0.000 0.910 214 L HN 0.728 nan 8.230 nan 0.000 0.440 215 N N -0.246 118.381 118.700 -0.121 0.000 2.028 215 N HA -0.201 4.539 4.740 0.001 0.000 0.194 215 N C 1.664 177.078 175.510 -0.161 0.000 1.050 215 N CA 1.415 54.396 53.050 -0.115 0.000 0.848 215 N CB -0.104 38.332 38.487 -0.085 0.000 1.038 215 N HN 0.149 nan 8.380 nan 0.000 0.423 216 E N 0.283 120.384 120.200 -0.166 0.000 2.209 216 E HA -0.093 4.258 4.350 0.001 0.000 0.196 216 E C 2.081 178.392 176.600 -0.481 0.000 0.993 216 E CA 0.415 56.674 56.400 -0.235 0.000 0.819 216 E CB -0.521 29.104 29.700 -0.124 0.000 0.745 216 E HN 0.196 nan 8.360 nan 0.000 0.477 217 V N 2.154 121.794 119.914 -0.457 0.000 2.307 217 V HA -0.223 3.897 4.120 0.001 0.000 0.245 217 V C 1.980 177.694 176.094 -0.634 0.000 1.045 217 V CA 1.698 63.549 62.300 -0.748 0.000 1.024 217 V CB -0.476 30.995 31.823 -0.586 0.000 0.651 217 V HN 0.213 nan 8.190 nan 0.000 0.449 218 N N 0.051 118.556 118.700 -0.325 0.000 2.244 218 N HA -0.112 4.629 4.740 0.001 0.000 0.183 218 N C 1.811 177.254 175.510 -0.112 0.000 1.016 218 N CA 1.137 54.100 53.050 -0.145 0.000 0.866 218 N CB -0.181 38.250 38.487 -0.094 0.000 0.980 218 N HN 0.530 nan 8.380 nan 0.000 0.430 219 K N 0.921 121.216 120.400 -0.174 0.000 1.973 219 K HA 0.009 4.330 4.320 0.001 0.000 0.212 219 K C 2.109 178.634 176.600 -0.124 0.000 1.047 219 K CA 1.309 57.517 56.287 -0.131 0.000 0.937 219 K CB -0.259 32.153 32.500 -0.145 0.000 0.721 219 K HN 0.069 nan 8.250 nan 0.000 0.440 220 A N 0.703 123.361 122.820 -0.271 0.000 1.948 220 A HA -0.179 4.142 4.320 0.001 0.000 0.220 220 A C 1.492 179.148 177.584 0.119 0.000 1.177 220 A CA 1.472 53.376 52.037 -0.222 0.000 0.636 220 A CB -0.680 17.888 19.000 -0.720 0.000 0.815 220 A HN 0.444 nan 8.150 nan 0.000 0.449 221 W N -1.297 119.917 121.300 -0.144 0.000 3.077 221 W HA 0.368 5.029 4.660 0.001 0.000 0.266 221 W C 1.640 178.142 176.519 -0.028 0.000 1.300 221 W CA -0.013 57.316 57.345 -0.028 0.000 1.586 221 W CB -1.012 28.457 29.460 0.015 0.000 1.103 221 W HN 0.593 nan 8.180 nan 0.000 0.652 222 G N 1.119 110.007 108.800 0.148 0.000 2.258 222 G HA2 -0.296 3.665 3.960 0.001 0.000 0.274 222 G HA3 -0.296 3.665 3.960 0.001 0.000 0.274 222 G C 0.404 175.348 174.900 0.072 0.000 1.021 222 G CA 1.051 46.195 45.100 0.074 0.000 0.798 222 G HN 0.277 nan 8.290 nan 0.000 0.507 223 T N -1.157 113.460 114.554 0.105 0.000 2.938 223 T HA 0.661 5.012 4.350 0.001 0.000 0.285 223 T C 0.021 174.744 174.700 0.038 0.000 1.028 223 T CA -0.582 61.566 62.100 0.080 0.000 1.005 223 T CB 0.813 69.765 68.868 0.141 0.000 1.157 223 T HN 0.036 nan 8.240 nan 0.000 0.550 224 K N 3.358 123.772 120.400 0.022 0.000 2.961 224 K HA 0.336 4.657 4.320 0.001 0.000 0.187 224 K C -0.547 176.054 176.600 0.002 0.000 1.110 224 K CA -0.255 56.033 56.287 0.003 0.000 0.968 224 K CB 0.010 32.509 32.500 -0.003 0.000 1.287 224 K HN 0.509 nan 8.250 nan 0.000 0.578 225 L N 1.912 123.138 121.223 0.006 0.000 2.418 225 L HA 0.074 4.415 4.340 0.001 0.000 0.274 225 L C 1.737 178.598 176.870 -0.016 0.000 1.135 225 L CA -0.286 54.556 54.840 0.003 0.000 0.870 225 L CB 0.300 42.367 42.059 0.012 0.000 1.154 225 L HN 0.228 nan 8.230 nan 0.000 0.462 226 I N 2.345 122.908 120.570 -0.011 0.000 2.233 226 I HA -0.113 4.058 4.170 0.001 0.000 0.243 226 I C 1.183 177.288 176.117 -0.020 0.000 1.093 226 I CA 1.087 62.378 61.300 -0.015 0.000 1.380 226 I CB 0.246 38.240 38.000 -0.010 0.000 1.067 226 I HN 0.699 nan 8.210 nan 0.000 0.413 227 S N -1.053 114.637 115.700 -0.017 0.000 2.600 227 S HA 0.394 4.865 4.470 0.001 0.000 0.300 227 S C 0.518 175.102 174.600 -0.027 0.000 1.087 227 S CA -0.745 57.442 58.200 -0.021 0.000 0.965 227 S CB 1.340 64.533 63.200 -0.012 0.000 1.089 227 S HN 0.274 nan 8.310 nan 0.000 0.496 228 E N 0.370 120.547 120.200 -0.039 0.000 2.333 228 E HA -0.032 4.319 4.350 0.001 0.000 0.198 228 E C 0.977 177.556 176.600 -0.035 0.000 1.007 228 E CA 0.743 57.111 56.400 -0.054 0.000 0.845 228 E CB -0.485 29.176 29.700 -0.065 0.000 0.766 228 E HN 0.558 nan 8.360 nan 0.000 0.507 229 L N 0.038 121.252 121.223 -0.016 0.000 2.554 229 L HA 0.080 4.421 4.340 0.001 0.000 0.226 229 L C 2.171 179.052 176.870 0.019 0.000 1.137 229 L CA 0.026 54.867 54.840 0.001 0.000 0.863 229 L CB -0.059 42.003 42.059 0.005 0.000 0.985 229 L HN 0.103 nan 8.230 nan 0.000 0.451 230 A N 0.063 122.894 122.820 0.018 0.000 2.123 230 A HA 0.128 4.449 4.320 0.001 0.000 0.214 230 A C 1.180 178.807 177.584 0.071 0.000 1.152 230 A CA -0.004 52.052 52.037 0.033 0.000 0.728 230 A CB -0.249 18.764 19.000 0.021 0.000 0.814 230 A HN 0.264 nan 8.150 nan 0.000 0.464 231 I N 1.537 122.155 120.570 0.080 0.000 2.581 231 I HA 0.184 4.354 4.170 0.001 0.000 0.285 231 I C -0.395 175.845 176.117 0.205 0.000 1.129 231 I CA 0.663 62.065 61.300 0.169 0.000 1.397 231 I CB -0.026 37.995 38.000 0.035 0.000 1.399 231 I HN 0.209 nan 8.210 nan 0.000 0.537 232 L N 7.827 129.242 121.223 0.320 0.000 2.600 232 L HA 0.567 4.908 4.340 0.001 0.000 0.257 232 L C -2.516 174.508 176.870 0.256 0.000 1.048 232 L CA -1.818 53.186 54.840 0.273 0.000 0.869 232 L CB 2.585 44.716 42.059 0.119 0.000 1.482 232 L HN 0.319 nan 8.230 nan 0.000 0.408 233 P HA 0.276 nan 4.420 nan 0.000 0.276 233 P C -2.723 174.300 177.300 -0.462 0.000 1.261 233 P CA -1.689 61.013 63.100 -0.662 0.000 0.800 233 P CB -0.331 30.886 31.700 -0.806 0.000 1.066 234 P HA -0.003 nan 4.420 nan 0.000 0.261 234 P C 0.795 178.027 177.300 -0.113 0.000 1.173 234 P CA 0.775 63.582 63.100 -0.488 0.000 0.760 234 P CB 0.014 31.105 31.700 -1.015 0.000 0.783 235 S N 0.981 116.655 115.700 -0.042 0.000 2.348 235 S HA -0.071 4.399 4.470 0.001 0.000 0.219 235 S C 0.703 175.294 174.600 -0.014 0.000 1.033 235 S CA 1.078 59.274 58.200 -0.006 0.000 0.974 235 S CB -0.249 62.946 63.200 -0.007 0.000 0.868 235 S HN 0.564 nan 8.310 nan 0.000 0.459 236 D N 0.534 120.946 120.400 0.020 0.000 2.427 236 D HA 0.461 5.102 4.640 0.001 0.000 0.226 236 D C 0.950 177.324 176.300 0.124 0.000 1.076 236 D CA -0.289 53.743 54.000 0.053 0.000 0.849 236 D CB 1.085 41.920 40.800 0.059 0.000 1.052 236 D HN 0.128 nan 8.370 nan 0.000 0.515 237 G N 3.255 112.145 108.800 0.150 0.000 2.432 237 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 237 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 237 G C 1.156 176.239 174.900 0.305 0.000 1.135 237 G CA 0.593 45.877 45.100 0.307 0.000 0.767 237 G HN 0.590 nan 8.290 nan 0.000 0.550 238 E N -0.196 120.115 120.200 0.184 0.000 2.017 238 E HA -0.203 4.148 4.350 0.001 0.000 0.193 238 E C 2.549 179.249 176.600 0.167 0.000 0.997 238 E CA 1.216 57.706 56.400 0.149 0.000 0.804 238 E CB -0.091 29.667 29.700 0.096 0.000 0.757 238 E HN 0.286 nan 8.360 nan 0.000 0.448 239 Q N -0.294 119.597 119.800 0.151 0.000 2.181 239 Q HA -0.141 4.199 4.340 0.001 0.000 0.205 239 Q C 1.726 177.836 176.000 0.183 0.000 0.980 239 Q CA 1.301 57.185 55.803 0.135 0.000 0.862 239 Q CB -0.377 28.420 28.738 0.099 0.000 0.905 239 Q HN 0.375 nan 8.270 nan 0.000 0.429 240 F N -0.387 119.628 119.950 0.109 0.000 2.186 240 F HA -0.077 4.451 4.527 0.002 0.000 0.299 240 F C 1.389 177.354 175.800 0.275 0.000 1.090 240 F CA 1.030 59.111 58.000 0.135 0.000 1.307 240 F CB 0.077 39.106 39.000 0.050 0.000 1.019 240 F HN 0.023 nan 8.300 nan 0.000 0.489 241 L N -0.603 120.821 121.223 0.335 0.000 2.313 241 L HA -0.140 4.200 4.340 0.001 0.000 0.214 241 L C 2.263 179.252 176.870 0.197 0.000 1.119 241 L CA 0.627 55.583 54.840 0.194 0.000 0.809 241 L CB -0.436 41.718 42.059 0.158 0.000 0.933 241 L HN 0.233 nan 8.230 nan 0.000 0.449 242 M N 0.176 119.890 119.600 0.190 0.000 2.160 242 M HA -0.108 4.372 4.480 0.001 0.000 0.264 242 M C 1.256 177.660 176.300 0.173 0.000 1.073 242 M CA 2.029 57.424 55.300 0.158 0.000 1.142 242 M CB -0.091 32.562 32.600 0.089 0.000 1.358 242 M HN 0.433 nan 8.290 nan 0.000 0.422 243 N N -2.511 116.215 118.700 0.044 0.000 1.893 243 N HA 0.091 4.832 4.740 0.001 0.000 0.232 243 N C 1.309 176.587 175.510 -0.385 0.000 1.392 243 N CA 0.371 53.290 53.050 -0.218 0.000 0.801 243 N CB -0.792 37.612 38.487 -0.140 0.000 1.084 243 N HN 0.118 nan 8.380 nan 0.000 0.479 244 G N 1.212 109.860 108.800 -0.253 0.000 2.469 244 G HA2 -0.347 3.613 3.960 0.001 0.000 0.220 244 G HA3 -0.347 3.613 3.960 0.001 0.000 0.220 244 G C 1.261 175.730 174.900 -0.718 0.000 1.136 244 G CA 1.368 46.266 45.100 -0.336 0.000 0.759 244 G HN 0.606 nan 8.290 nan 0.000 0.562 245 Y N -0.037 119.592 120.300 -1.119 0.000 2.483 245 Y HA 0.189 4.740 4.550 0.001 0.000 0.291 245 Y C 2.172 177.866 175.900 -0.344 0.000 1.143 245 Y CA 0.382 57.942 58.100 -0.900 0.000 1.289 245 Y CB -0.399 37.681 38.460 -0.632 0.000 0.983 245 Y HN 0.127 nan 8.280 nan 0.000 0.556 246 L N 0.751 121.470 121.223 -0.841 0.000 2.217 246 L HA -0.046 4.295 4.340 0.001 0.000 0.211 246 L C 1.573 178.296 176.870 -0.246 0.000 1.107 246 L CA 0.495 55.009 54.840 -0.544 0.000 0.783 246 L CB -0.552 41.166 42.059 -0.569 0.000 0.919 246 L HN 0.350 nan 8.230 nan 0.000 0.442 247 S N -0.739 114.840 115.700 -0.202 0.000 2.600 247 S HA -0.011 4.460 4.470 0.001 0.000 0.265 247 S C 0.905 175.487 174.600 -0.030 0.000 1.325 247 S CA -0.533 57.618 58.200 -0.082 0.000 1.002 247 S CB 1.024 64.201 63.200 -0.038 0.000 0.921 247 S HN 0.124 nan 8.310 nan 0.000 0.554 248 M N 1.313 120.923 119.600 0.018 0.000 2.213 248 M HA -0.038 4.443 4.480 0.001 0.000 0.263 248 M C 1.571 177.883 176.300 0.020 0.000 1.062 248 M CA 1.528 56.889 55.300 0.102 0.000 1.105 248 M CB -1.202 31.526 32.600 0.214 0.000 1.385 248 M HN 0.896 nan 8.290 nan 0.000 0.417 249 Y N -0.434 119.579 120.300 -0.477 0.000 2.163 249 Y HA 0.077 4.627 4.550 0.001 0.000 0.288 249 Y C 2.026 177.824 175.900 -0.170 0.000 1.136 249 Y CA 1.872 59.401 58.100 -0.953 0.000 1.147 249 Y CB -1.042 36.689 38.460 -1.215 0.000 0.987 249 Y HN 0.204 nan 8.280 nan 0.000 0.509 250 G N 0.707 109.406 108.800 -0.168 0.000 2.422 250 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 250 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 250 G C 1.635 176.614 174.900 0.132 0.000 1.146 250 G CA 0.973 46.094 45.100 0.034 0.000 0.769 250 G HN 0.425 nan 8.290 nan 0.000 0.547 251 K N 0.226 120.685 120.400 0.099 0.000 2.097 251 K HA -0.049 4.272 4.320 0.001 0.000 0.205 251 K C 2.022 178.782 176.600 0.266 0.000 1.050 251 K CA 1.205 57.595 56.287 0.171 0.000 0.938 251 K CB -0.089 32.505 32.500 0.158 0.000 0.718 251 K HN 0.129 nan 8.250 nan 0.000 0.442 252 D N 0.233 120.843 120.400 0.350 0.000 2.097 252 D HA -0.152 4.489 4.640 0.001 0.000 0.197 252 D C 1.765 178.407 176.300 0.569 0.000 0.984 252 D CA 0.943 55.326 54.000 0.638 0.000 0.826 252 D CB -0.309 41.048 40.800 0.928 0.000 0.973 252 D HN 0.138 nan 8.370 nan 0.000 0.460 253 Y N 1.479 121.872 120.300 0.154 0.000 2.128 253 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 253 Y C 2.139 178.019 175.900 -0.032 0.000 1.154 253 Y CA 1.425 59.425 58.100 -0.168 0.000 1.149 253 Y CB -0.462 37.522 38.460 -0.794 0.000 0.976 253 Y HN -0.085 nan 8.280 nan 0.000 0.505 254 L N 0.146 121.386 121.223 0.030 0.000 2.201 254 L HA -0.174 4.167 4.340 0.001 0.000 0.212 254 L C 2.516 179.402 176.870 0.027 0.000 1.105 254 L CA 1.681 56.539 54.840 0.031 0.000 0.775 254 L CB -0.523 41.652 42.059 0.194 0.000 0.913 254 L HN 0.335 nan 8.230 nan 0.000 0.440 255 E N -0.308 119.930 120.200 0.065 0.000 2.107 255 E HA -0.249 4.102 4.350 0.001 0.000 0.191 255 E C 2.079 178.578 176.600 -0.168 0.000 0.982 255 E CA 1.045 57.474 56.400 0.048 0.000 0.809 255 E CB -0.107 29.730 29.700 0.229 0.000 0.756 255 E HN 0.503 nan 8.360 nan 0.000 0.459 256 W N 0.224 121.150 121.300 -0.624 0.000 2.408 256 W HA -0.211 4.450 4.660 0.001 0.000 0.311 256 W C 1.911 178.160 176.519 -0.450 0.000 1.190 256 W CA 1.583 58.387 57.345 -0.902 0.000 1.321 256 W CB -0.794 28.107 29.460 -0.932 0.000 1.143 256 W HN 0.117 nan 8.180 nan 0.000 0.501 257 Y N 1.554 121.460 120.300 -0.657 0.000 2.053 257 Y HA -0.385 4.166 4.550 0.001 0.000 0.277 257 Y C 2.865 178.533 175.900 -0.386 0.000 1.159 257 Y CA 3.097 60.745 58.100 -0.752 0.000 1.125 257 Y CB -1.129 36.921 38.460 -0.683 0.000 0.969 257 Y HN 0.231 nan 8.280 nan 0.000 0.492 258 Q N -0.753 118.972 119.800 -0.125 0.000 2.172 258 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 258 Q C 2.368 178.289 176.000 -0.131 0.000 0.964 258 Q CA 1.208 56.970 55.803 -0.068 0.000 0.855 258 Q CB -0.537 28.234 28.738 0.056 0.000 0.918 258 Q HN 0.588 nan 8.270 nan 0.000 0.444 259 G N 1.421 110.099 108.800 -0.203 0.000 2.450 259 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 259 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 259 G C 1.336 176.086 174.900 -0.250 0.000 1.130 259 G CA 0.800 45.788 45.100 -0.188 0.000 0.760 259 G HN 0.331 nan 8.290 nan 0.000 0.557 260 I N 0.933 121.249 120.570 -0.423 0.000 2.179 260 I HA -0.100 4.070 4.170 0.001 0.000 0.242 260 I C 2.826 178.797 176.117 -0.243 0.000 1.088 260 I CA 0.833 61.904 61.300 -0.381 0.000 1.357 260 I CB -1.232 36.461 38.000 -0.512 0.000 1.051 260 I HN 0.183 nan 8.210 nan 0.000 0.409 261 L N 0.186 121.256 121.223 -0.255 0.000 2.093 261 L HA -0.167 4.174 4.340 0.001 0.000 0.208 261 L C 2.480 179.333 176.870 -0.029 0.000 1.085 261 L CA 1.195 55.943 54.840 -0.152 0.000 0.755 261 L CB -0.617 41.343 42.059 -0.165 0.000 0.904 261 L HN 0.271 nan 8.230 nan 0.000 0.435 262 E N 0.159 120.337 120.200 -0.037 0.000 2.072 262 E HA -0.172 4.179 4.350 0.001 0.000 0.191 262 E C 1.897 178.474 176.600 -0.038 0.000 0.985 262 E CA 0.997 57.384 56.400 -0.020 0.000 0.801 262 E CB -0.074 29.614 29.700 -0.021 0.000 0.750 262 E HN 0.480 nan 8.360 nan 0.000 0.452 263 N N 0.298 118.977 118.700 -0.035 0.000 2.216 263 N HA -0.152 4.588 4.740 0.001 0.000 0.183 263 N C 1.733 177.244 175.510 0.002 0.000 1.017 263 N CA 0.986 54.025 53.050 -0.019 0.000 0.861 263 N CB -0.405 38.073 38.487 -0.016 0.000 0.986 263 N HN 0.244 nan 8.380 nan 0.000 0.428 264 H N 1.019 120.023 119.070 -0.111 0.000 2.319 264 H HA -0.013 4.543 4.556 0.001 0.000 0.299 264 H C 1.616 176.884 175.328 -0.101 0.000 1.092 264 H CA 2.107 58.088 56.048 -0.111 0.000 1.302 264 H CB -0.451 29.234 29.762 -0.128 0.000 1.373 264 H HN 0.039 nan 8.280 nan 0.000 0.497 265 T N 0.691 115.161 114.554 -0.140 0.000 2.720 265 T HA -0.147 4.203 4.350 0.001 0.000 0.268 265 T C 1.893 176.457 174.700 -0.227 0.000 1.037 265 T CA 1.806 63.736 62.100 -0.284 0.000 1.144 265 T CB -0.091 68.558 68.868 -0.364 0.000 0.864 265 T HN 0.398 nan 8.240 nan 0.000 0.444 266 K N 0.163 120.481 120.400 -0.138 0.000 2.155 266 K HA 0.061 4.381 4.320 0.001 0.000 0.203 266 K C 2.141 178.705 176.600 -0.061 0.000 1.052 266 K CA 0.595 56.830 56.287 -0.086 0.000 0.948 266 K CB -0.216 32.253 32.500 -0.052 0.000 0.728 266 K HN 0.160 nan 8.250 nan 0.000 0.448 267 L N 1.843 123.021 121.223 -0.076 0.000 2.007 267 L HA -0.076 4.265 4.340 0.001 0.000 0.205 267 L C 2.015 178.855 176.870 -0.049 0.000 1.073 267 L CA 1.391 56.196 54.840 -0.058 0.000 0.744 267 L CB -0.422 41.600 42.059 -0.062 0.000 0.898 267 L HN 0.201 nan 8.230 nan 0.000 0.435 268 I N -2.802 117.697 120.570 -0.119 0.000 2.493 268 I HA 0.024 4.195 4.170 0.001 0.000 0.254 268 I C 2.129 178.290 176.117 0.073 0.000 1.160 268 I CA 1.284 62.594 61.300 0.017 0.000 1.445 268 I CB -1.266 36.711 38.000 -0.038 0.000 1.086 268 I HN 0.236 nan 8.210 nan 0.000 0.433 269 G N 1.005 109.802 108.800 -0.005 0.000 2.403 269 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 269 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 269 G C 1.574 176.598 174.900 0.205 0.000 1.154 269 G CA 0.748 45.888 45.100 0.066 0.000 0.784 269 G HN 0.588 nan 8.290 nan 0.000 0.538 270 E N 0.280 120.552 120.200 0.120 0.000 2.028 270 E HA -0.079 4.272 4.350 0.001 0.000 0.191 270 E C 2.543 179.223 176.600 0.133 0.000 0.988 270 E CA 0.601 57.071 56.400 0.117 0.000 0.799 270 E CB -0.226 29.505 29.700 0.051 0.000 0.755 270 E HN 0.423 nan 8.360 nan 0.000 0.447 271 L N 0.694 121.998 121.223 0.134 0.000 1.989 271 L HA -0.223 4.118 4.340 0.001 0.000 0.211 271 L C 2.839 179.824 176.870 0.191 0.000 1.071 271 L CA 1.410 56.357 54.840 0.177 0.000 0.749 271 L CB -0.709 41.492 42.059 0.237 0.000 0.890 271 L HN 0.217 nan 8.230 nan 0.000 0.431 272 A N -0.935 121.984 122.820 0.166 0.000 1.908 272 A HA -0.245 4.076 4.320 0.001 0.000 0.218 272 A C 2.144 179.699 177.584 -0.049 0.000 1.181 272 A CA 1.622 53.618 52.037 -0.067 0.000 0.627 272 A CB -0.862 18.021 19.000 -0.195 0.000 0.818 272 A HN 0.464 nan 8.150 nan 0.000 0.445 273 H N -0.358 118.747 119.070 0.058 0.000 2.389 273 H HA -0.070 4.487 4.556 0.001 0.000 0.299 273 H C 1.896 177.239 175.328 0.024 0.000 1.081 273 H CA 1.575 57.660 56.048 0.060 0.000 1.345 273 H CB -0.130 29.654 29.762 0.036 0.000 1.393 273 H HN 0.443 nan 8.280 nan 0.000 0.520 274 N N 0.813 119.572 118.700 0.099 0.000 2.084 274 N HA -0.093 4.647 4.740 0.001 0.000 0.190 274 N C 2.084 177.561 175.510 -0.055 0.000 1.030 274 N CA 1.277 54.344 53.050 0.029 0.000 0.849 274 N CB -0.401 38.099 38.487 0.021 0.000 1.012 274 N HN 0.308 nan 8.380 nan 0.000 0.423 275 A N -0.436 122.267 122.820 -0.195 0.000 1.930 275 A HA 0.011 4.332 4.320 0.001 0.000 0.217 275 A C 1.557 178.887 177.584 -0.423 0.000 1.175 275 A CA 1.003 52.784 52.037 -0.427 0.000 0.627 275 A CB -0.517 18.038 19.000 -0.742 0.000 0.815 275 A HN 0.311 nan 8.150 nan 0.000 0.443 276 F N -1.132 118.884 119.950 0.111 0.000 2.727 276 F HA 0.129 4.656 4.527 0.001 0.000 0.302 276 F C 1.621 177.534 175.800 0.188 0.000 1.107 276 F CA -0.117 58.025 58.000 0.237 0.000 1.277 276 F CB 0.149 39.234 39.000 0.140 0.000 1.079 276 F HN 0.032 nan 8.300 nan 0.000 0.594 277 D N 0.715 121.265 120.400 0.250 0.000 2.084 277 D HA -0.157 4.484 4.640 0.001 0.000 0.194 277 D C 2.405 178.772 176.300 0.111 0.000 0.990 277 D CA 2.412 56.525 54.000 0.188 0.000 0.826 277 D CB -0.766 40.144 40.800 0.184 0.000 0.971 277 D HN 0.238 nan 8.370 nan 0.000 0.453 278 T N -2.131 112.459 114.554 0.059 0.000 2.915 278 T HA -0.071 4.279 4.350 0.001 0.000 0.269 278 T C 1.932 176.603 174.700 -0.048 0.000 1.071 278 T CA 1.511 63.613 62.100 0.004 0.000 1.132 278 T CB -0.483 68.377 68.868 -0.014 0.000 0.878 278 T HN 0.014 nan 8.240 nan 0.000 0.479 279 T N 1.120 115.620 114.554 -0.091 0.000 2.818 279 T HA 0.239 4.590 4.350 0.001 0.000 0.246 279 T C 1.440 175.916 174.700 -0.374 0.000 1.036 279 T CA 0.716 62.628 62.100 -0.313 0.000 1.160 279 T CB -0.441 68.094 68.868 -0.555 0.000 0.869 279 T HN 0.400 nan 8.240 nan 0.000 0.419 280 F N 1.295 121.284 119.950 0.066 0.000 2.270 280 F HA 0.176 4.704 4.527 0.001 0.000 0.295 280 F C 1.207 177.024 175.800 0.028 0.000 1.087 280 F CA 0.040 58.065 58.000 0.043 0.000 1.365 280 F CB -0.598 38.427 39.000 0.042 0.000 1.056 280 F HN 0.078 nan 8.300 nan 0.000 0.506 281 Q N 0.466 120.387 119.800 0.201 0.000 2.468 281 Q HA -0.153 4.188 4.340 0.001 0.000 0.289 281 Q C -0.770 175.293 176.000 0.106 0.000 1.299 281 Q CA 0.338 56.215 55.803 0.124 0.000 0.838 281 Q CB -2.256 26.526 28.738 0.074 0.000 1.195 281 Q HN 0.375 nan 8.270 nan 0.000 0.456 282 V N -4.682 115.293 119.914 0.102 0.000 3.046 282 V HA 0.847 4.967 4.120 0.001 0.000 0.316 282 V C -2.376 173.706 176.094 -0.021 0.000 1.104 282 V CA -2.628 59.690 62.300 0.030 0.000 1.006 282 V CB 1.676 33.494 31.823 -0.008 0.000 1.058 282 V HN -0.090 nan 8.190 nan 0.000 0.440 283 P HA 0.485 nan 4.420 nan 0.000 0.269 283 P C -0.886 176.305 177.300 -0.183 0.000 1.215 283 P CA 0.090 63.142 63.100 -0.079 0.000 0.780 283 P CB 0.359 32.006 31.700 -0.089 0.000 0.898 284 I N 1.041 121.503 120.570 -0.179 0.000 2.498 284 I HA 0.576 4.747 4.170 0.001 0.000 0.290 284 I C 0.631 176.618 176.117 -0.216 0.000 1.032 284 I CA -0.279 60.852 61.300 -0.282 0.000 1.073 284 I CB 2.197 39.975 38.000 -0.369 0.000 1.251 284 I HN 0.392 nan 8.210 nan 0.000 0.426 285 G N 3.677 112.294 108.800 -0.304 0.000 2.816 285 G HA2 0.926 4.887 3.960 0.001 0.000 0.288 285 G HA3 0.926 4.887 3.960 0.001 0.000 0.288 285 G C -1.648 173.308 174.900 0.093 0.000 1.334 285 G CA -0.646 44.364 45.100 -0.149 0.000 0.978 285 G HN 0.802 nan 8.290 nan 0.000 0.493 286 A N -0.517 122.497 122.820 0.323 0.000 2.602 286 A HA 0.835 5.156 4.320 0.001 0.000 0.290 286 A C -0.995 176.857 177.584 0.446 0.000 1.114 286 A CA -0.777 51.494 52.037 0.390 0.000 0.683 286 A CB 1.617 20.787 19.000 0.282 0.000 1.281 286 A HN 0.612 nan 8.150 nan 0.000 0.416 287 K N 0.249 120.840 120.400 0.319 0.000 2.267 287 K HA 0.768 5.088 4.320 0.001 0.000 0.246 287 K C -1.394 175.356 176.600 0.250 0.000 0.954 287 K CA -0.409 56.011 56.287 0.223 0.000 0.824 287 K CB 2.341 34.877 32.500 0.060 0.000 1.167 287 K HN 0.536 nan 8.250 nan 0.000 0.431 288 I N 1.771 122.458 120.570 0.194 0.000 2.436 288 I HA 0.299 4.470 4.170 0.001 0.000 0.289 288 I C -0.219 175.959 176.117 0.101 0.000 1.010 288 I CA -0.925 60.504 61.300 0.215 0.000 1.098 288 I CB 1.963 40.048 38.000 0.140 0.000 1.266 288 I HN 0.700 nan 8.210 nan 0.000 0.434 289 A N 4.144 127.093 122.820 0.214 0.000 2.371 289 A HA 0.573 4.894 4.320 0.001 0.000 0.257 289 A C 0.593 178.150 177.584 -0.045 0.000 1.089 289 A CA -0.239 51.869 52.037 0.117 0.000 0.794 289 A CB 0.343 19.554 19.000 0.352 0.000 1.029 289 A HN 0.899 nan 8.150 nan 0.000 0.488 290 G N 0.915 109.550 108.800 -0.276 0.000 2.663 290 G HA2 0.460 4.421 3.960 0.001 0.000 0.320 290 G HA3 0.460 4.421 3.960 0.001 0.000 0.320 290 G C -0.360 174.607 174.900 0.112 0.000 0.937 290 G CA -0.206 44.752 45.100 -0.236 0.000 1.332 290 G HN 0.655 nan 8.290 nan 0.000 0.461 291 V N 4.059 124.028 119.914 0.091 0.000 2.096 291 V HA 0.073 4.194 4.120 0.001 0.000 0.259 291 V C 1.326 177.278 176.094 -0.236 0.000 1.420 291 V CA -0.356 61.734 62.300 -0.350 0.000 1.336 291 V CB -1.103 30.535 31.823 -0.308 0.000 1.394 291 V HN 0.978 nan 8.190 nan 0.000 0.494 292 H N 0.830 119.931 119.070 0.052 0.000 2.462 292 H HA -0.051 4.506 4.556 0.001 0.000 0.292 292 H C 0.901 176.423 175.328 0.322 0.000 1.049 292 H CA 0.258 56.443 56.048 0.228 0.000 1.334 292 H CB -0.207 29.699 29.762 0.239 0.000 1.404 292 H HN 0.651 nan 8.280 nan 0.000 0.544 293 W N 0.699 121.864 121.300 -0.225 0.000 2.161 293 W HA 0.320 4.981 4.660 0.001 0.000 0.344 293 W C 0.099 176.658 176.519 0.067 0.000 1.262 293 W CA -0.953 56.371 57.345 -0.035 0.000 1.270 293 W CB 0.841 30.209 29.460 -0.154 0.000 1.126 293 W HN 0.056 nan 8.180 nan 0.000 0.598 294 Q N 0.184 120.163 119.800 0.299 0.000 2.452 294 Q HA -0.358 3.982 4.340 0.001 0.000 0.248 294 Q C 0.623 176.643 176.000 0.033 0.000 0.874 294 Q CA 1.712 57.619 55.803 0.173 0.000 1.208 294 Q CB -2.790 25.990 28.738 0.070 0.000 1.569 294 Q HN 0.929 nan 8.270 nan 0.000 0.579 295 Y N 2.469 122.759 120.300 -0.016 0.000 2.049 295 Y HA -0.184 4.367 4.550 0.001 0.000 0.277 295 Y C 1.701 177.370 175.900 -0.386 0.000 1.143 295 Y CA 2.445 60.445 58.100 -0.166 0.000 1.115 295 Y CB 0.076 38.561 38.460 0.042 0.000 0.975 295 Y HN 0.452 nan 8.280 nan 0.000 0.487 296 N N 0.438 119.193 118.700 0.091 0.000 2.451 296 N HA -0.018 4.722 4.740 0.001 0.000 0.264 296 N C -1.024 174.280 175.510 -0.343 0.000 1.167 296 N CA -0.082 52.933 53.050 -0.059 0.000 0.898 296 N CB -0.889 37.699 38.487 0.169 0.000 1.176 296 N HN 0.276 nan 8.380 nan 0.000 0.507 297 N N 2.440 120.840 118.700 -0.500 0.000 2.470 297 N HA 0.095 4.836 4.740 0.001 0.000 0.268 297 N C -1.338 173.904 175.510 -0.447 0.000 1.136 297 N CA -1.244 51.300 53.050 -0.843 0.000 0.961 297 N CB 1.625 39.833 38.487 -0.465 0.000 1.067 297 N HN 0.081 nan 8.380 nan 0.000 0.468 298 P HA -0.150 nan 4.420 nan 0.000 0.215 298 P C 1.116 178.361 177.300 -0.091 0.000 1.157 298 P CA 1.878 64.878 63.100 -0.167 0.000 0.868 298 P CB 0.008 31.643 31.700 -0.108 0.000 0.788 299 T N -1.211 113.297 114.554 -0.077 0.000 2.894 299 T HA -0.003 4.348 4.350 0.001 0.000 0.258 299 T C 1.431 176.129 174.700 -0.003 0.000 1.043 299 T CA 0.528 62.619 62.100 -0.015 0.000 1.141 299 T CB -0.968 67.908 68.868 0.013 0.000 0.873 299 T HN 0.256 nan 8.240 nan 0.000 0.449 300 I N 0.414 120.957 120.570 -0.044 0.000 2.697 300 I HA 0.480 4.650 4.170 0.001 0.000 0.279 300 I C -2.989 173.057 176.117 -0.120 0.000 1.171 300 I CA -3.071 58.205 61.300 -0.041 0.000 1.135 300 I CB 1.374 39.371 38.000 -0.005 0.000 1.445 300 I HN -0.165 nan 8.210 nan 0.000 0.541 301 P HA -0.003 nan 4.420 nan 0.000 0.262 301 P C -0.411 176.770 177.300 -0.197 0.000 1.199 301 P CA 0.652 63.617 63.100 -0.225 0.000 0.763 301 P CB 0.008 31.637 31.700 -0.119 0.000 0.790 302 H N 1.342 120.281 119.070 -0.217 0.000 2.770 302 H HA -0.146 4.411 4.556 0.001 0.000 0.309 302 H C 1.560 176.782 175.328 -0.177 0.000 1.206 302 H CA 0.656 56.577 56.048 -0.211 0.000 1.147 302 H CB -2.185 27.425 29.762 -0.254 0.000 1.422 302 H HN 0.671 nan 8.280 nan 0.000 0.420 303 G N -0.413 108.335 108.800 -0.086 0.000 2.586 303 G HA2 0.005 3.966 3.960 0.001 0.000 0.215 303 G HA3 0.005 3.966 3.960 0.001 0.000 0.215 303 G C 1.417 176.252 174.900 -0.108 0.000 1.128 303 G CA 0.803 45.859 45.100 -0.074 0.000 0.774 303 G HN 0.655 nan 8.290 nan 0.000 0.543 304 A N 0.103 122.817 122.820 -0.177 0.000 2.013 304 A HA 0.368 4.689 4.320 0.001 0.000 0.204 304 A C 1.950 179.388 177.584 -0.243 0.000 1.262 304 A CA 0.973 52.816 52.037 -0.322 0.000 0.800 304 A CB 0.202 18.672 19.000 -0.883 0.000 0.909 304 A HN 0.285 nan 8.150 nan 0.000 0.472 305 E N 0.772 120.901 120.200 -0.118 0.000 2.047 305 E HA -0.130 4.221 4.350 0.001 0.000 0.191 305 E C 1.854 178.464 176.600 0.017 0.000 0.987 305 E CA 1.406 57.840 56.400 0.057 0.000 0.799 305 E CB -0.108 29.700 29.700 0.180 0.000 0.752 305 E HN 0.515 nan 8.360 nan 0.000 0.449 306 K N 0.099 120.478 120.400 -0.035 0.000 2.032 306 K HA -0.122 4.199 4.320 0.001 0.000 0.209 306 K C -0.746 175.800 176.600 -0.089 0.000 1.048 306 K CA 1.452 57.731 56.287 -0.013 0.000 0.927 306 K CB -0.963 31.547 32.500 0.016 0.000 0.712 306 K HN 0.083 nan 8.250 nan 0.000 0.441 307 P HA -0.112 nan 4.420 nan 0.000 0.222 307 P C 0.583 177.846 177.300 -0.062 0.000 1.147 307 P CA 1.199 63.959 63.100 -0.566 0.000 0.790 307 P CB 0.091 31.455 31.700 -0.561 0.000 0.780 308 A N -1.078 121.716 122.820 -0.043 0.000 2.238 308 A HA 0.401 4.721 4.320 0.001 0.000 0.208 308 A C 1.720 179.186 177.584 -0.196 0.000 1.177 308 A CA 0.962 52.948 52.037 -0.085 0.000 0.804 308 A CB -1.162 17.758 19.000 -0.133 0.000 0.823 308 A HN 0.253 nan 8.150 nan 0.000 0.482 309 G N -2.475 106.351 108.800 0.042 0.000 2.176 309 G HA2 -0.235 3.725 3.960 0.001 0.000 0.232 309 G HA3 -0.235 3.725 3.960 0.001 0.000 0.232 309 G C -0.198 174.710 174.900 0.013 0.000 0.986 309 G CA 0.157 45.296 45.100 0.065 0.000 0.643 309 G HN 0.395 nan 8.290 nan 0.000 0.522 310 Y N 1.578 121.911 120.300 0.055 0.000 2.751 310 Y HA 0.460 5.011 4.550 0.001 0.000 0.333 310 Y C 1.108 176.834 175.900 -0.291 0.000 1.122 310 Y CA -1.258 56.750 58.100 -0.154 0.000 1.367 310 Y CB 0.248 38.630 38.460 -0.131 0.000 1.242 310 Y HN 0.274 nan 8.280 nan 0.000 0.505 311 N N 1.002 119.657 118.700 -0.075 0.000 2.414 311 N HA -0.070 4.671 4.740 0.001 0.000 0.177 311 N C -0.768 174.615 175.510 -0.213 0.000 1.062 311 N CA 0.467 53.444 53.050 -0.122 0.000 0.890 311 N CB 0.668 39.164 38.487 0.015 0.000 1.070 311 N HN 0.480 nan 8.380 nan 0.000 0.454 312 D N -0.422 119.858 120.400 -0.199 0.000 2.323 312 D HA 0.107 4.747 4.640 0.001 0.000 0.242 312 D C 0.061 176.320 176.300 -0.069 0.000 1.347 312 D CA -0.513 53.410 54.000 -0.129 0.000 0.988 312 D CB -0.033 40.763 40.800 -0.008 0.000 1.314 312 D HN 0.005 nan 8.370 nan 0.000 0.564 313 Y N 1.530 121.851 120.300 0.036 0.000 2.165 313 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 313 Y C 2.626 178.538 175.900 0.021 0.000 1.155 313 Y CA 1.364 59.462 58.100 -0.004 0.000 1.164 313 Y CB -0.073 38.338 38.460 -0.082 0.000 0.978 313 Y HN 0.371 nan 8.280 nan 0.000 0.513 314 S N -0.888 114.926 115.700 0.191 0.000 2.370 314 S HA -0.284 4.186 4.470 0.001 0.000 0.226 314 S C 1.978 176.686 174.600 0.180 0.000 1.033 314 S CA 1.576 59.864 58.200 0.146 0.000 1.011 314 S CB -0.516 62.758 63.200 0.124 0.000 0.852 314 S HN 0.585 nan 8.310 nan 0.000 0.457 315 H N -0.548 118.568 119.070 0.078 0.000 2.436 315 H HA 0.017 4.574 4.556 0.001 0.000 0.294 315 H C 2.138 177.534 175.328 0.113 0.000 1.048 315 H CA 1.317 57.415 56.048 0.084 0.000 1.353 315 H CB -0.066 29.738 29.762 0.070 0.000 1.414 315 H HN 0.360 nan 8.280 nan 0.000 0.536 316 L N 1.053 122.386 121.223 0.184 0.000 2.056 316 L HA -0.141 4.199 4.340 0.001 0.000 0.207 316 L C 2.174 179.185 176.870 0.235 0.000 1.078 316 L CA 1.254 56.213 54.840 0.198 0.000 0.749 316 L CB -0.552 41.653 42.059 0.243 0.000 0.901 316 L HN 0.240 nan 8.230 nan 0.000 0.433 317 L N -0.988 120.317 121.223 0.137 0.000 2.291 317 L HA -0.132 4.209 4.340 0.001 0.000 0.214 317 L C 1.921 178.877 176.870 0.143 0.000 1.120 317 L CA 0.585 55.474 54.840 0.082 0.000 0.799 317 L CB -0.756 41.282 42.059 -0.034 0.000 0.925 317 L HN 0.259 nan 8.230 nan 0.000 0.446 318 D N 0.614 121.068 120.400 0.089 0.000 2.178 318 D HA -0.118 4.523 4.640 0.001 0.000 0.202 318 D C 2.233 178.566 176.300 0.055 0.000 0.974 318 D CA 1.323 55.351 54.000 0.046 0.000 0.841 318 D CB 0.184 40.970 40.800 -0.022 0.000 0.953 318 D HN 0.297 nan 8.370 nan 0.000 0.478 319 A N 0.202 123.069 122.820 0.079 0.000 1.930 319 A HA -0.138 4.183 4.320 0.001 0.000 0.217 319 A C 1.957 179.582 177.584 0.068 0.000 1.175 319 A CA 0.852 52.916 52.037 0.045 0.000 0.627 319 A CB -0.787 18.230 19.000 0.029 0.000 0.815 319 A HN 0.096 nan 8.150 nan 0.000 0.443 320 F N 0.151 120.104 119.950 0.006 0.000 2.113 320 F HA -0.090 4.438 4.527 0.001 0.000 0.297 320 F C 2.386 178.194 175.800 0.014 0.000 1.103 320 F CA 1.644 59.657 58.000 0.022 0.000 1.248 320 F CB -0.235 38.784 39.000 0.031 0.000 0.999 320 F HN 0.040 nan 8.300 nan 0.000 0.475 321 K N 0.801 121.324 120.400 0.205 0.000 2.020 321 K HA -0.183 4.138 4.320 0.001 0.000 0.212 321 K C 2.298 178.929 176.600 0.052 0.000 1.050 321 K CA 1.995 58.343 56.287 0.103 0.000 0.929 321 K CB -0.768 31.775 32.500 0.072 0.000 0.714 321 K HN 0.383 nan 8.250 nan 0.000 0.443 322 S N 0.024 115.745 115.700 0.034 0.000 2.402 322 S HA -0.044 4.427 4.470 0.001 0.000 0.229 322 S C 2.069 176.655 174.600 -0.023 0.000 1.021 322 S CA 1.017 59.216 58.200 -0.001 0.000 0.974 322 S CB -0.161 63.035 63.200 -0.006 0.000 0.800 322 S HN 0.317 nan 8.310 nan 0.000 0.484 323 A N 1.352 124.160 122.820 -0.021 0.000 2.208 323 A HA 0.265 4.586 4.320 0.001 0.000 0.209 323 A C 0.914 178.500 177.584 0.004 0.000 1.161 323 A CA 0.268 52.285 52.037 -0.032 0.000 0.782 323 A CB -0.598 18.346 19.000 -0.092 0.000 0.816 323 A HN 0.514 nan 8.150 nan 0.000 0.477 324 K N -1.329 119.078 120.400 0.012 0.000 3.125 324 K HA -0.151 4.170 4.320 0.001 0.000 0.268 324 K C -0.906 175.811 176.600 0.195 0.000 1.078 324 K CA 0.600 56.907 56.287 0.032 0.000 0.775 324 K CB -2.039 30.343 32.500 -0.197 0.000 1.253 324 K HN 0.512 nan 8.250 nan 0.000 0.486 325 L N 0.615 121.939 121.223 0.168 0.000 2.334 325 L HA 0.384 4.725 4.340 0.001 0.000 0.276 325 L C 0.415 177.424 176.870 0.231 0.000 1.014 325 L CA -1.088 53.855 54.840 0.172 0.000 0.815 325 L CB 1.346 43.452 42.059 0.078 0.000 1.268 325 L HN -0.019 nan 8.230 nan 0.000 0.428 326 D N 1.020 121.511 120.400 0.152 0.000 2.283 326 D HA 0.352 4.993 4.640 0.001 0.000 0.248 326 D C -0.575 175.844 176.300 0.198 0.000 1.072 326 D CA -0.083 53.988 54.000 0.118 0.000 0.929 326 D CB 2.527 43.337 40.800 0.017 0.000 1.182 326 D HN 0.079 nan 8.370 nan 0.000 0.433 327 V N 0.894 120.869 119.914 0.101 0.000 2.667 327 V HA 0.573 4.693 4.120 0.001 0.000 0.308 327 V C -0.608 175.552 176.094 0.110 0.000 1.048 327 V CA -0.111 62.215 62.300 0.043 0.000 0.928 327 V CB 2.047 33.684 31.823 -0.311 0.000 1.004 327 V HN 0.577 nan 8.190 nan 0.000 0.444 328 T N 6.440 121.108 114.554 0.189 0.000 2.841 328 T HA 0.607 4.957 4.350 0.001 0.000 0.283 328 T C -1.307 173.545 174.700 0.254 0.000 1.000 328 T CA -0.073 62.176 62.100 0.249 0.000 0.977 328 T CB 1.308 70.349 68.868 0.289 0.000 0.979 328 T HN 0.546 nan 8.240 nan 0.000 0.446 329 F N 2.054 122.077 119.950 0.122 0.000 2.593 329 F HA 0.675 5.203 4.527 0.001 0.000 0.320 329 F C 0.587 176.462 175.800 0.126 0.000 1.060 329 F CA -0.489 57.565 58.000 0.089 0.000 0.940 329 F CB 1.846 40.886 39.000 0.066 0.000 1.268 329 F HN 0.692 nan 8.300 nan 0.000 0.475 330 T N -1.701 112.486 114.554 -0.611 0.000 2.876 330 T HA 0.348 4.699 4.350 0.001 0.000 0.277 330 T C 0.317 174.879 174.700 -0.231 0.000 0.997 330 T CA -0.000 61.908 62.100 -0.319 0.000 0.966 330 T CB 0.823 69.513 68.868 -0.295 0.000 1.312 330 T HN 1.006 nan 8.240 nan 0.000 0.598 331 C N -0.013 119.227 119.300 -0.100 0.000 4.358 331 C HA -0.102 4.359 4.460 0.001 0.000 0.287 331 C C 2.027 177.013 174.990 -0.006 0.000 1.414 331 C CA 0.199 59.184 59.018 -0.055 0.000 1.949 331 C CB -3.130 24.564 27.740 -0.077 0.000 1.274 331 C HN 0.809 nan 8.230 nan 0.000 0.793 332 L N 1.194 122.438 121.223 0.035 0.000 2.191 332 L HA -0.124 4.217 4.340 0.001 0.000 0.212 332 L C 2.535 179.360 176.870 -0.075 0.000 1.103 332 L CA 2.300 57.117 54.840 -0.038 0.000 0.769 332 L CB -0.501 41.506 42.059 -0.087 0.000 0.908 332 L HN 0.710 nan 8.230 nan 0.000 0.438 333 E N 0.171 120.356 120.200 -0.025 0.000 2.476 333 E HA 0.021 4.372 4.350 0.001 0.000 0.191 333 E C 0.518 177.084 176.600 -0.057 0.000 1.064 333 E CA 0.018 56.397 56.400 -0.036 0.000 0.866 333 E CB 0.139 29.853 29.700 0.023 0.000 0.952 333 E HN 0.399 nan 8.360 nan 0.000 0.492 334 M N 0.673 120.227 119.600 -0.077 0.000 2.705 334 M HA 0.360 4.841 4.480 0.001 0.000 0.311 334 M C -0.116 176.135 176.300 -0.082 0.000 1.214 334 M CA -0.708 54.532 55.300 -0.099 0.000 0.920 334 M CB 2.187 34.683 32.600 -0.173 0.000 1.687 334 M HN -0.105 nan 8.290 nan 0.000 0.481 335 T N -2.828 111.683 114.554 -0.071 0.000 2.924 335 T HA 0.453 4.804 4.350 0.001 0.000 0.291 335 T C -0.730 173.947 174.700 -0.039 0.000 1.045 335 T CA -1.168 60.906 62.100 -0.045 0.000 1.015 335 T CB 1.331 70.185 68.868 -0.024 0.000 1.103 335 T HN 0.432 nan 8.240 nan 0.000 0.496 336 D N 0.823 121.208 120.400 -0.025 0.000 2.382 336 D HA 0.176 4.817 4.640 0.001 0.000 0.240 336 D C 0.658 176.970 176.300 0.020 0.000 1.146 336 D CA -0.175 53.819 54.000 -0.009 0.000 0.897 336 D CB 1.499 42.291 40.800 -0.013 0.000 1.197 336 D HN 0.708 nan 8.370 nan 0.000 0.432 337 K N 0.202 120.631 120.400 0.049 0.000 2.638 337 K HA 0.084 4.405 4.320 0.001 0.000 0.207 337 K C 1.038 177.689 176.600 0.086 0.000 1.429 337 K CA 0.599 56.923 56.287 0.062 0.000 0.957 337 K CB 0.108 32.655 32.500 0.077 0.000 1.733 337 K HN 0.515 nan 8.250 nan 0.000 0.474 338 G N 1.946 110.826 108.800 0.132 0.000 2.187 338 G HA2 -0.226 3.735 3.960 0.001 0.000 0.261 338 G HA3 -0.226 3.735 3.960 0.001 0.000 0.261 338 G C -0.227 174.809 174.900 0.227 0.000 1.000 338 G CA 0.952 46.180 45.100 0.213 0.000 0.718 338 G HN 0.387 nan 8.290 nan 0.000 0.519 339 S N -1.260 114.473 115.700 0.056 0.000 2.638 339 S HA 0.603 5.073 4.470 0.001 0.000 0.298 339 S C -0.211 174.107 174.600 -0.470 0.000 1.111 339 S CA -0.711 57.454 58.200 -0.059 0.000 1.027 339 S CB 1.543 64.739 63.200 -0.008 0.000 1.064 339 S HN 0.580 nan 8.310 nan 0.000 0.525 340 Y N 4.318 124.262 120.300 -0.594 0.000 2.497 340 Y HA 0.249 4.800 4.550 0.002 0.000 0.334 340 Y C -1.395 174.269 175.900 -0.394 0.000 1.199 340 Y CA -0.981 56.672 58.100 -0.746 0.000 1.425 340 Y CB 0.686 39.000 38.460 -0.243 0.000 1.291 340 Y HN 0.435 nan 8.280 nan 0.000 0.562 341 P HA 0.094 nan 4.420 nan 0.000 0.264 341 P C 0.026 176.909 177.300 -0.696 0.000 1.259 341 P CA 0.605 62.933 63.100 -1.286 0.000 0.841 341 P CB 0.588 31.480 31.700 -1.346 0.000 1.232 342 E N -0.321 119.556 120.200 -0.538 0.000 2.112 342 E HA -0.073 4.278 4.350 0.001 0.000 0.190 342 E C -0.139 176.471 176.600 0.017 0.000 0.979 342 E CA 0.375 56.619 56.400 -0.261 0.000 0.814 342 E CB -0.928 28.660 29.700 -0.186 0.000 0.762 342 E HN 0.169 nan 8.360 nan 0.000 0.460 343 Y N 0.526 120.870 120.300 0.072 0.000 3.168 343 Y HA -0.240 4.311 4.550 0.001 0.000 0.207 343 Y C -0.558 175.462 175.900 0.200 0.000 1.280 343 Y CA 0.102 58.278 58.100 0.126 0.000 1.235 343 Y CB -2.377 36.147 38.460 0.107 0.000 1.370 343 Y HN -0.142 nan 8.280 nan 0.000 0.537 344 S N 2.216 118.100 115.700 0.307 0.000 2.448 344 S HA 0.424 4.894 4.470 0.001 0.000 0.279 344 S C 0.621 175.362 174.600 0.236 0.000 1.195 344 S CA -0.551 57.893 58.200 0.407 0.000 1.051 344 S CB 0.525 64.034 63.200 0.515 0.000 0.948 344 S HN 0.274 nan 8.310 nan 0.000 0.493 345 M N 5.089 124.771 119.600 0.138 0.000 3.062 345 M HA 0.229 4.709 4.480 0.001 0.000 0.270 345 M C -1.998 174.200 176.300 -0.169 0.000 1.270 345 M CA -2.323 52.887 55.300 -0.150 0.000 0.702 345 M CB 0.442 32.698 32.600 -0.574 0.000 1.398 345 M HN 0.307 nan 8.290 nan 0.000 0.490 346 P HA -0.165 nan 4.420 nan 0.000 0.216 346 P C 1.369 178.637 177.300 -0.052 0.000 1.153 346 P CA 1.414 64.492 63.100 -0.037 0.000 0.848 346 P CB 0.396 31.952 31.700 -0.239 0.000 0.787 347 K N -0.496 119.853 120.400 -0.085 0.000 2.148 347 K HA -0.071 4.250 4.320 0.001 0.000 0.204 347 K C 1.959 178.487 176.600 -0.121 0.000 1.050 347 K CA 1.617 57.851 56.287 -0.088 0.000 0.942 347 K CB -0.344 32.116 32.500 -0.066 0.000 0.724 347 K HN 0.042 nan 8.250 nan 0.000 0.446 348 T N 1.725 116.189 114.554 -0.150 0.000 2.821 348 T HA -0.097 4.253 4.350 0.001 0.000 0.267 348 T C 1.722 176.325 174.700 -0.161 0.000 1.046 348 T CA 0.788 62.791 62.100 -0.162 0.000 1.139 348 T CB -0.053 68.668 68.868 -0.244 0.000 0.871 348 T HN 0.172 nan 8.240 nan 0.000 0.454 349 L N 0.959 122.072 121.223 -0.184 0.000 1.994 349 L HA -0.118 4.223 4.340 0.001 0.000 0.208 349 L C 2.554 179.281 176.870 -0.239 0.000 1.071 349 L CA 1.236 56.013 54.840 -0.104 0.000 0.745 349 L CB -0.393 41.711 42.059 0.075 0.000 0.892 349 L HN 0.134 nan 8.230 nan 0.000 0.431 350 V N -0.280 119.553 119.914 -0.135 0.000 2.287 350 V HA -0.368 3.753 4.120 0.001 0.000 0.248 350 V C 2.401 178.309 176.094 -0.309 0.000 1.053 350 V CA 2.073 64.257 62.300 -0.193 0.000 1.027 350 V CB -0.742 31.076 31.823 -0.010 0.000 0.646 350 V HN 0.545 nan 8.190 nan 0.000 0.447 351 Q N -0.127 119.473 119.800 -0.333 0.000 2.124 351 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 351 Q C 2.311 178.193 176.000 -0.196 0.000 0.977 351 Q CA 1.840 57.403 55.803 -0.400 0.000 0.850 351 Q CB -0.405 28.152 28.738 -0.302 0.000 0.901 351 Q HN 0.787 nan 8.270 nan 0.000 0.429 352 N N 0.478 119.072 118.700 -0.176 0.000 2.039 352 N HA -0.181 4.560 4.740 0.001 0.000 0.193 352 N C 1.770 177.146 175.510 -0.223 0.000 1.044 352 N CA 1.021 53.992 53.050 -0.131 0.000 0.847 352 N CB 0.110 38.547 38.487 -0.083 0.000 1.030 352 N HN 0.107 nan 8.380 nan 0.000 0.422 353 I N 1.916 122.228 120.570 -0.430 0.000 2.127 353 I HA -0.216 3.955 4.170 0.001 0.000 0.241 353 I C 2.729 178.628 176.117 -0.364 0.000 1.075 353 I CA 1.182 62.154 61.300 -0.547 0.000 1.334 353 I CB -1.932 35.435 38.000 -1.055 0.000 1.040 353 I HN 0.207 nan 8.210 nan 0.000 0.405 354 A N 0.453 123.087 122.820 -0.310 0.000 1.917 354 A HA -0.247 4.073 4.320 0.001 0.000 0.219 354 A C 2.442 179.973 177.584 -0.089 0.000 1.182 354 A CA 2.738 54.654 52.037 -0.201 0.000 0.633 354 A CB -1.202 17.764 19.000 -0.056 0.000 0.819 354 A HN 0.464 nan 8.150 nan 0.000 0.448 355 T N 0.551 115.087 114.554 -0.030 0.000 2.708 355 T HA -0.109 4.242 4.350 0.001 0.000 0.266 355 T C 1.825 176.513 174.700 -0.020 0.000 1.037 355 T CA 1.533 63.646 62.100 0.022 0.000 1.146 355 T CB -0.450 68.449 68.868 0.052 0.000 0.865 355 T HN 0.383 nan 8.240 nan 0.000 0.435 356 L N 0.753 121.943 121.223 -0.055 0.000 2.079 356 L HA -0.119 4.221 4.340 0.001 0.000 0.210 356 L C 3.057 179.891 176.870 -0.060 0.000 1.081 356 L CA 1.238 56.051 54.840 -0.045 0.000 0.752 356 L CB -0.736 41.291 42.059 -0.054 0.000 0.896 356 L HN 0.261 nan 8.230 nan 0.000 0.433 357 A N 0.636 123.389 122.820 -0.111 0.000 1.873 357 A HA -0.225 4.096 4.320 0.001 0.000 0.215 357 A C 2.005 179.542 177.584 -0.078 0.000 1.186 357 A CA 2.157 54.123 52.037 -0.119 0.000 0.616 357 A CB -0.814 18.069 19.000 -0.194 0.000 0.823 357 A HN 0.501 nan 8.150 nan 0.000 0.442 358 N N -0.594 118.064 118.700 -0.070 0.000 2.223 358 N HA -0.158 4.582 4.740 0.001 0.000 0.185 358 N C 1.824 177.326 175.510 -0.013 0.000 1.016 358 N CA 1.202 54.229 53.050 -0.038 0.000 0.863 358 N CB -0.148 38.329 38.487 -0.018 0.000 0.983 358 N HN 0.733 nan 8.380 nan 0.000 0.429 359 E N 1.374 121.570 120.200 -0.007 0.000 2.110 359 E HA -0.160 4.190 4.350 0.001 0.000 0.193 359 E C 0.984 177.589 176.600 0.008 0.000 0.988 359 E CA 1.013 57.418 56.400 0.008 0.000 0.804 359 E CB 0.198 29.907 29.700 0.014 0.000 0.745 359 E HN 0.321 nan 8.360 nan 0.000 0.458 360 K N -1.014 119.386 120.400 -0.000 0.000 2.404 360 K HA 0.135 4.456 4.320 0.001 0.000 0.194 360 K C 0.821 177.424 176.600 0.006 0.000 1.023 360 K CA 0.448 56.740 56.287 0.007 0.000 1.094 360 K CB 0.780 33.285 32.500 0.009 0.000 0.841 360 K HN 0.256 nan 8.250 nan 0.000 0.523 361 G N 2.152 110.951 108.800 -0.003 0.000 2.160 361 G HA2 -0.254 3.706 3.960 0.001 0.000 0.244 361 G HA3 -0.254 3.706 3.960 0.001 0.000 0.244 361 G C -0.045 174.854 174.900 -0.003 0.000 1.022 361 G CA -0.242 44.857 45.100 -0.002 0.000 0.741 361 G HN 0.247 nan 8.290 nan 0.000 0.508 362 I N 1.022 121.583 120.570 -0.015 0.000 2.325 362 I HA 0.257 4.428 4.170 0.001 0.000 0.291 362 I C 1.087 177.182 176.117 -0.037 0.000 1.019 362 I CA -0.989 60.303 61.300 -0.013 0.000 1.302 362 I CB 1.523 39.508 38.000 -0.026 0.000 1.401 362 I HN -0.112 nan 8.210 nan 0.000 0.485 363 V N 7.508 127.414 119.914 -0.014 0.000 2.557 363 V HA -0.077 4.043 4.120 0.001 0.000 0.301 363 V C 0.126 176.194 176.094 -0.043 0.000 1.026 363 V CA 0.245 62.534 62.300 -0.019 0.000 1.137 363 V CB 0.730 32.556 31.823 0.006 0.000 0.917 363 V HN 0.366 nan 8.190 nan 0.000 0.484 364 L N 6.653 127.816 121.223 -0.099 0.000 2.307 364 L HA 0.589 4.929 4.340 0.001 0.000 0.284 364 L C -0.239 176.592 176.870 -0.065 0.000 1.023 364 L CA 0.216 54.946 54.840 -0.183 0.000 0.810 364 L CB 1.642 43.424 42.059 -0.461 0.000 1.231 364 L HN 0.730 nan 8.230 nan 0.000 0.423 365 N N 2.145 120.912 118.700 0.112 0.000 2.312 365 N HA 0.890 5.631 4.740 0.001 0.000 0.296 365 N C -0.986 174.862 175.510 0.564 0.000 1.193 365 N CA -0.673 52.600 53.050 0.372 0.000 0.773 365 N CB 2.090 40.772 38.487 0.324 0.000 1.435 365 N HN 0.753 nan 8.380 nan 0.000 0.484 366 G N -0.631 108.552 108.800 0.638 0.000 2.660 366 G HA2 0.634 4.595 3.960 0.001 0.000 0.294 366 G HA3 0.634 4.595 3.960 0.001 0.000 0.294 366 G C -1.678 173.323 174.900 0.168 0.000 1.369 366 G CA -0.608 44.792 45.100 0.502 0.000 0.912 366 G HN 0.651 nan 8.290 nan 0.000 0.479 367 E N -0.174 120.060 120.200 0.057 0.000 2.408 367 E HA 0.403 4.753 4.350 0.001 0.000 0.275 367 E C -0.955 175.662 176.600 0.027 0.000 0.935 367 E CA -1.168 55.102 56.400 -0.217 0.000 0.775 367 E CB 1.768 31.344 29.700 -0.208 0.000 1.277 367 E HN 0.498 nan 8.360 nan 0.000 0.455 368 N N 0.644 119.378 118.700 0.056 0.000 2.529 368 N HA 0.154 4.895 4.740 0.001 0.000 0.278 368 N C 0.416 175.956 175.510 0.050 0.000 1.146 368 N CA 0.194 53.341 53.050 0.163 0.000 0.980 368 N CB 1.682 40.340 38.487 0.286 0.000 1.124 368 N HN 0.629 nan 8.380 nan 0.000 0.458 369 A N 2.845 125.681 122.820 0.028 0.000 1.855 369 A HA 0.066 4.387 4.320 0.001 0.000 0.215 369 A C 1.024 178.616 177.584 0.013 0.000 1.191 369 A CA 0.819 52.859 52.037 0.005 0.000 0.613 369 A CB -0.301 18.694 19.000 -0.010 0.000 0.829 369 A HN 0.690 nan 8.150 nan 0.000 0.442 370 L N -1.631 119.599 121.223 0.012 0.000 2.301 370 L HA 0.406 4.747 4.340 0.001 0.000 0.264 370 L C -0.005 176.885 176.870 0.032 0.000 1.016 370 L CA -0.933 53.912 54.840 0.009 0.000 0.821 370 L CB 1.900 43.944 42.059 -0.025 0.000 1.346 370 L HN -0.022 nan 8.230 nan 0.000 0.429 371 S N 1.097 116.816 115.700 0.032 0.000 2.558 371 S HA 0.267 4.738 4.470 0.001 0.000 0.288 371 S C -0.147 174.474 174.600 0.034 0.000 1.318 371 S CA -0.071 58.158 58.200 0.048 0.000 1.056 371 S CB -0.014 63.212 63.200 0.043 0.000 0.853 371 S HN 0.253 nan 8.310 nan 0.000 0.505 372 I N 2.385 122.987 120.570 0.053 0.000 2.312 372 I HA 0.332 4.502 4.170 0.001 0.000 0.290 372 I C 1.124 177.189 176.117 -0.087 0.000 1.008 372 I CA -0.260 61.025 61.300 -0.025 0.000 1.226 372 I CB 1.308 39.300 38.000 -0.013 0.000 1.371 372 I HN 0.811 nan 8.210 nan 0.000 0.468 373 G N 4.758 113.497 108.800 -0.103 0.000 3.651 373 G HA2 0.079 4.040 3.960 0.001 0.000 0.279 373 G HA3 0.079 4.040 3.960 0.001 0.000 0.279 373 G C -0.013 174.809 174.900 -0.130 0.000 1.024 373 G CA -0.042 45.005 45.100 -0.088 0.000 0.813 373 G HN 0.513 nan 8.290 nan 0.000 0.518 374 N N 0.612 119.177 118.700 -0.226 0.000 2.287 374 N HA 0.098 4.838 4.740 0.001 0.000 0.289 374 N C 1.098 176.413 175.510 -0.324 0.000 1.066 374 N CA -0.432 52.498 53.050 -0.201 0.000 0.841 374 N CB 2.120 40.533 38.487 -0.124 0.000 1.599 374 N HN 0.212 nan 8.380 nan 0.000 0.476 375 E N 1.517 121.596 120.200 -0.201 0.000 2.265 375 E HA -0.121 4.230 4.350 0.001 0.000 0.196 375 E C 0.323 176.893 176.600 -0.050 0.000 0.996 375 E CA 1.177 57.507 56.400 -0.118 0.000 0.832 375 E CB 0.141 29.856 29.700 0.025 0.000 0.756 375 E HN 0.465 nan 8.360 nan 0.000 0.491 376 E N 1.385 121.547 120.200 -0.063 0.000 2.150 376 E HA -0.159 4.192 4.350 0.001 0.000 0.193 376 E C 1.850 178.427 176.600 -0.039 0.000 0.985 376 E CA 1.103 57.483 56.400 -0.032 0.000 0.814 376 E CB -0.093 29.589 29.700 -0.030 0.000 0.752 376 E HN 0.567 nan 8.360 nan 0.000 0.466 377 E N -0.231 119.917 120.200 -0.087 0.000 2.153 377 E HA -0.170 4.181 4.350 0.001 0.000 0.194 377 E C 1.805 178.411 176.600 0.009 0.000 0.988 377 E CA 0.692 57.050 56.400 -0.070 0.000 0.811 377 E CB -0.156 29.477 29.700 -0.112 0.000 0.746 377 E HN 0.267 nan 8.360 nan 0.000 0.466 378 Y N 1.235 121.503 120.300 -0.053 0.000 2.242 378 Y HA -0.089 4.462 4.550 0.001 0.000 0.291 378 Y C 2.017 177.817 175.900 -0.166 0.000 1.137 378 Y CA 0.651 58.688 58.100 -0.106 0.000 1.181 378 Y CB -0.252 38.174 38.460 -0.057 0.000 0.989 378 Y HN -0.082 nan 8.280 nan 0.000 0.527 379 K N -0.454 119.977 120.400 0.052 0.000 2.148 379 K HA -0.178 4.143 4.320 0.001 0.000 0.204 379 K C 2.247 178.812 176.600 -0.058 0.000 1.050 379 K CA 1.003 57.282 56.287 -0.014 0.000 0.942 379 K CB -0.031 32.473 32.500 0.006 0.000 0.724 379 K HN 0.001 nan 8.250 nan 0.000 0.446 380 R N 0.833 121.298 120.500 -0.058 0.000 2.066 380 R HA -0.073 4.268 4.340 0.001 0.000 0.232 380 R C 1.965 178.167 176.300 -0.163 0.000 1.131 380 R CA 1.118 57.171 56.100 -0.078 0.000 0.955 380 R CB -0.538 29.726 30.300 -0.061 0.000 0.851 380 R HN -0.056 nan 8.270 nan 0.000 0.432 381 V N 0.739 120.516 119.914 -0.228 0.000 2.343 381 V HA -0.222 3.899 4.120 0.001 0.000 0.247 381 V C 2.319 178.056 176.094 -0.594 0.000 1.051 381 V CA 1.906 63.937 62.300 -0.448 0.000 1.036 381 V CB -0.939 30.495 31.823 -0.647 0.000 0.654 381 V HN 0.509 nan 8.190 nan 0.000 0.451 382 A N -0.320 122.202 122.820 -0.496 0.000 1.883 382 A HA -0.307 4.014 4.320 0.001 0.000 0.217 382 A C 2.317 179.665 177.584 -0.394 0.000 1.186 382 A CA 2.145 53.854 52.037 -0.547 0.000 0.624 382 A CB -0.595 18.295 19.000 -0.182 0.000 0.822 382 A HN 0.625 nan 8.150 nan 0.000 0.444 383 E N -1.055 119.019 120.200 -0.210 0.000 2.058 383 E HA -0.236 4.115 4.350 0.001 0.000 0.194 383 E C 2.014 178.523 176.600 -0.152 0.000 0.997 383 E CA 1.699 58.020 56.400 -0.132 0.000 0.801 383 E CB -0.178 29.507 29.700 -0.026 0.000 0.746 383 E HN 0.474 nan 8.360 nan 0.000 0.450 384 M N 0.384 119.879 119.600 -0.175 0.000 2.098 384 M HA -0.056 4.425 4.480 0.001 0.000 0.262 384 M C 2.499 178.684 176.300 -0.193 0.000 1.072 384 M CA 1.485 56.730 55.300 -0.092 0.000 1.133 384 M CB -1.415 31.029 32.600 -0.260 0.000 1.344 384 M HN 0.209 nan 8.290 nan 0.000 0.414 385 A N -0.068 122.388 122.820 -0.606 0.000 1.865 385 A HA -0.164 4.157 4.320 0.001 0.000 0.217 385 A C 2.050 179.453 177.584 -0.301 0.000 1.191 385 A CA 1.657 53.302 52.037 -0.654 0.000 0.623 385 A CB -1.212 17.172 19.000 -1.026 0.000 0.826 385 A HN 0.482 nan 8.150 nan 0.000 0.444 386 F N -0.638 119.175 119.950 -0.229 0.000 2.710 386 F HA 0.025 4.552 4.527 0.001 0.000 0.298 386 F C 1.973 177.636 175.800 -0.228 0.000 1.137 386 F CA 0.308 58.159 58.000 -0.249 0.000 1.444 386 F CB 0.069 38.870 39.000 -0.331 0.000 1.111 386 F HN 0.219 nan 8.300 nan 0.000 0.580 387 N N -1.353 117.265 118.700 -0.137 0.000 2.250 387 N HA 0.019 4.759 4.740 0.001 0.000 0.190 387 N C 0.128 175.322 175.510 -0.527 0.000 1.116 387 N CA 0.465 53.243 53.050 -0.453 0.000 0.881 387 N CB 0.300 38.162 38.487 -1.042 0.000 1.006 387 N HN 0.298 nan 8.380 nan 0.000 0.491 388 Y N 0.538 120.861 120.300 0.038 0.000 2.681 388 Y HA 0.227 4.778 4.550 0.001 0.000 0.267 388 Y C 0.397 176.365 175.900 0.114 0.000 1.166 388 Y CA -0.506 57.673 58.100 0.131 0.000 1.209 388 Y CB 0.058 38.665 38.460 0.246 0.000 1.161 388 Y HN -0.112 nan 8.280 nan 0.000 0.534 389 N N 0.001 118.801 118.700 0.167 0.000 2.747 389 N HA -0.245 4.495 4.740 0.001 0.000 0.249 389 N C -0.923 174.654 175.510 0.112 0.000 1.107 389 N CA 0.258 53.372 53.050 0.107 0.000 0.707 389 N CB -1.732 36.770 38.487 0.025 0.000 1.054 389 N HN 0.206 nan 8.380 nan 0.000 0.555 390 F N 0.070 120.083 119.950 0.106 0.000 2.538 390 F HA 0.292 4.819 4.527 0.001 0.000 0.371 390 F C 1.793 177.727 175.800 0.223 0.000 1.087 390 F CA 0.559 58.649 58.000 0.150 0.000 1.250 390 F CB 0.579 39.666 39.000 0.145 0.000 1.110 390 F HN 0.204 nan 8.300 nan 0.000 0.570 391 A N 2.958 125.951 122.820 0.289 0.000 2.123 391 A HA 0.477 4.797 4.320 0.001 0.000 0.214 391 A C 1.042 178.766 177.584 0.234 0.000 1.152 391 A CA 0.975 53.152 52.037 0.233 0.000 0.728 391 A CB -0.506 18.564 19.000 0.118 0.000 0.814 391 A HN 0.858 nan 8.150 nan 0.000 0.464 392 G N -2.060 106.943 108.800 0.339 0.000 2.632 392 G HA2 0.466 4.427 3.960 0.001 0.000 0.292 392 G HA3 0.466 4.427 3.960 0.001 0.000 0.292 392 G C -1.709 173.434 174.900 0.406 0.000 1.465 392 G CA -0.485 44.727 45.100 0.186 0.000 0.824 392 G HN 0.372 nan 8.290 nan 0.000 0.509 393 F N 1.202 121.217 119.950 0.108 0.000 2.539 393 F HA 0.707 5.234 4.527 0.001 0.000 0.318 393 F C -0.383 175.553 175.800 0.227 0.000 1.135 393 F CA -0.551 57.565 58.000 0.194 0.000 0.915 393 F CB 2.510 41.611 39.000 0.168 0.000 1.176 393 F HN 0.405 nan 8.300 nan 0.000 0.440 394 T N 7.533 121.730 114.554 -0.595 0.000 2.772 394 T HA 0.406 4.756 4.350 0.001 0.000 0.288 394 T C -0.891 173.419 174.700 -0.649 0.000 0.994 394 T CA -0.380 61.533 62.100 -0.311 0.000 0.951 394 T CB 0.948 69.788 68.868 -0.047 0.000 0.933 394 T HN 0.552 nan 8.240 nan 0.000 0.447 395 L N 4.789 125.869 121.223 -0.238 0.000 2.319 395 L HA 0.554 4.894 4.340 0.001 0.000 0.280 395 L C -0.606 176.239 176.870 -0.043 0.000 1.099 395 L CA -0.397 54.411 54.840 -0.054 0.000 0.828 395 L CB 0.550 42.687 42.059 0.130 0.000 1.150 395 L HN 0.622 nan 8.230 nan 0.000 0.442 396 L N 6.666 127.889 121.223 0.000 0.000 2.287 396 L HA 0.635 4.976 4.340 0.001 0.000 0.287 396 L C -0.628 176.278 176.870 0.060 0.000 1.022 396 L CA -0.351 54.498 54.840 0.014 0.000 0.814 396 L CB 0.525 42.588 42.059 0.008 0.000 1.217 396 L HN 0.826 nan 8.230 nan 0.000 0.420 397 R N 2.830 123.362 120.500 0.054 0.000 2.710 397 R HA 0.136 4.476 4.340 0.001 0.000 0.270 397 R C 0.131 176.468 176.300 0.061 0.000 1.021 397 R CA -0.561 55.570 56.100 0.051 0.000 0.889 397 R CB 1.200 31.545 30.300 0.075 0.000 1.243 397 R HN 0.612 nan 8.270 nan 0.000 0.464 398 Y N 2.155 122.399 120.300 -0.092 0.000 2.044 398 Y HA -0.531 4.019 4.550 0.001 0.000 0.212 398 Y C 2.363 178.162 175.900 -0.169 0.000 1.239 398 Y CA 3.167 61.187 58.100 -0.133 0.000 0.969 398 Y CB -0.080 38.355 38.460 -0.043 0.000 0.768 398 Y HN 0.710 nan 8.280 nan 0.000 0.544 399 Q N -0.285 119.620 119.800 0.174 0.000 2.248 399 Q HA -0.227 4.114 4.340 0.001 0.000 0.208 399 Q C 1.541 177.525 176.000 -0.025 0.000 0.984 399 Q CA 1.946 57.763 55.803 0.024 0.000 0.875 399 Q CB -0.775 28.204 28.738 0.402 0.000 0.910 399 Q HN 0.625 nan 8.270 nan 0.000 0.433 400 D N 1.277 121.688 120.400 0.020 0.000 2.104 400 D HA -0.123 4.518 4.640 0.001 0.000 0.194 400 D C 2.159 178.472 176.300 0.022 0.000 0.994 400 D CA 2.258 56.287 54.000 0.048 0.000 0.830 400 D CB 0.043 40.884 40.800 0.069 0.000 0.959 400 D HN 0.423 nan 8.370 nan 0.000 0.452 401 V N -2.143 117.736 119.914 -0.059 0.000 3.125 401 V HA 0.072 4.193 4.120 0.001 0.000 0.249 401 V C 2.189 178.216 176.094 -0.110 0.000 1.113 401 V CA 0.287 62.569 62.300 -0.031 0.000 1.106 401 V CB -0.256 31.541 31.823 -0.043 0.000 0.768 401 V HN -0.089 nan 8.190 nan 0.000 0.468 402 M N 1.158 120.532 119.600 -0.376 0.000 2.108 402 M HA -0.027 4.454 4.480 0.001 0.000 0.261 402 M C 1.673 177.727 176.300 -0.410 0.000 1.066 402 M CA 1.905 56.873 55.300 -0.552 0.000 1.107 402 M CB -0.796 31.108 32.600 -1.160 0.000 1.356 402 M HN 0.546 nan 8.290 nan 0.000 0.406 403 Y N -1.632 118.693 120.300 0.041 0.000 2.571 403 Y HA 0.327 4.878 4.550 0.001 0.000 0.275 403 Y C 0.332 176.271 175.900 0.066 0.000 1.179 403 Y CA -0.759 57.372 58.100 0.052 0.000 1.242 403 Y CB 0.021 38.511 38.460 0.050 0.000 1.126 403 Y HN 0.119 nan 8.280 nan 0.000 0.524 404 N N 0.692 119.484 118.700 0.153 0.000 2.653 404 N HA 0.088 4.829 4.740 0.001 0.000 0.261 404 N C -0.500 175.111 175.510 0.169 0.000 1.216 404 N CA -0.066 53.072 53.050 0.147 0.000 0.784 404 N CB 0.381 38.944 38.487 0.127 0.000 1.327 404 N HN 0.087 nan 8.380 nan 0.000 0.539 405 N N 0.137 118.948 118.700 0.184 0.000 2.309 405 N HA -0.142 4.599 4.740 0.001 0.000 0.182 405 N C 1.736 177.369 175.510 0.204 0.000 1.018 405 N CA 1.454 54.648 53.050 0.241 0.000 0.876 405 N CB 0.177 38.799 38.487 0.224 0.000 0.972 405 N HN 0.654 nan 8.380 nan 0.000 0.434 406 S N 0.379 116.173 115.700 0.156 0.000 2.355 406 S HA -0.023 4.447 4.470 0.001 0.000 0.222 406 S C 1.928 176.627 174.600 0.164 0.000 1.031 406 S CA 0.506 58.788 58.200 0.137 0.000 0.993 406 S CB -0.694 62.567 63.200 0.102 0.000 0.859 406 S HN 0.223 nan 8.310 nan 0.000 0.453 407 L N 0.050 121.379 121.223 0.177 0.000 2.046 407 L HA -0.063 4.278 4.340 0.001 0.000 0.208 407 L C 2.839 179.912 176.870 0.338 0.000 1.077 407 L CA 1.843 56.834 54.840 0.252 0.000 0.747 407 L CB -0.441 41.743 42.059 0.209 0.000 0.896 407 L HN 0.413 nan 8.230 nan 0.000 0.432 408 M N -0.102 119.647 119.600 0.248 0.000 2.108 408 M HA -0.119 4.362 4.480 0.001 0.000 0.261 408 M C 1.936 178.340 176.300 0.173 0.000 1.066 408 M CA 2.133 57.558 55.300 0.208 0.000 1.107 408 M CB -0.896 31.811 32.600 0.180 0.000 1.356 408 M HN 0.111 nan 8.290 nan 0.000 0.406 409 G N -0.375 108.522 108.800 0.162 0.000 2.408 409 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 409 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 409 G C 1.629 176.584 174.900 0.092 0.000 1.150 409 G CA 0.829 45.992 45.100 0.106 0.000 0.776 409 G HN 0.528 nan 8.290 nan 0.000 0.542 410 K N -0.679 119.819 120.400 0.163 0.000 2.155 410 K HA 0.076 4.396 4.320 0.001 0.000 0.203 410 K C 2.031 178.669 176.600 0.063 0.000 1.052 410 K CA 0.597 56.984 56.287 0.167 0.000 0.948 410 K CB -0.197 32.471 32.500 0.280 0.000 0.728 410 K HN 0.350 nan 8.250 nan 0.000 0.448 411 F N 2.364 122.256 119.950 -0.097 0.000 2.206 411 F HA -0.122 4.406 4.527 0.001 0.000 0.298 411 F C 2.224 177.830 175.800 -0.323 0.000 1.090 411 F CA 1.341 59.063 58.000 -0.463 0.000 1.323 411 F CB 0.084 38.825 39.000 -0.431 0.000 1.028 411 F HN -0.184 nan 8.300 nan 0.000 0.492 412 K N 0.288 120.627 120.400 -0.103 0.000 2.009 412 K HA -0.272 4.049 4.320 0.001 0.000 0.210 412 K C 1.964 178.419 176.600 -0.241 0.000 1.049 412 K CA 2.152 58.335 56.287 -0.174 0.000 0.929 412 K CB -0.595 31.842 32.500 -0.105 0.000 0.714 412 K HN 0.330 nan 8.250 nan 0.000 0.440 413 D N 0.270 120.569 120.400 -0.170 0.000 2.087 413 D HA -0.177 4.463 4.640 0.001 0.000 0.192 413 D C 2.013 178.191 176.300 -0.203 0.000 0.993 413 D CA 1.599 55.510 54.000 -0.148 0.000 0.828 413 D CB -0.070 40.684 40.800 -0.077 0.000 0.968 413 D HN 0.254 nan 8.370 nan 0.000 0.448 414 L N -0.829 120.244 121.223 -0.250 0.000 2.049 414 L HA 0.002 4.343 4.340 0.001 0.000 0.203 414 L C 2.300 178.981 176.870 -0.315 0.000 1.074 414 L CA 0.730 55.420 54.840 -0.250 0.000 0.749 414 L CB -0.161 41.771 42.059 -0.211 0.000 0.907 414 L HN 0.123 nan 8.230 nan 0.000 0.439 415 L N -1.518 119.295 121.223 -0.683 0.000 2.672 415 L HA 0.239 4.579 4.340 0.001 0.000 0.236 415 L C 1.563 178.086 176.870 -0.579 0.000 1.092 415 L CA 0.032 54.444 54.840 -0.715 0.000 0.887 415 L CB -0.016 41.303 42.059 -1.233 0.000 1.168 415 L HN 0.142 nan 8.230 nan 0.000 0.502 416 G N 1.631 110.001 108.800 -0.717 0.000 3.581 416 G HA2 0.360 4.321 3.960 0.001 0.000 0.255 416 G HA3 0.360 4.321 3.960 0.001 0.000 0.255 416 G C 0.200 174.988 174.900 -0.186 0.000 1.121 416 G CA -0.037 44.842 45.100 -0.369 0.000 1.739 416 G HN 0.036 nan 8.290 nan 0.000 0.646 417 V N -2.486 117.380 119.914 -0.081 0.000 2.837 417 V HA 0.786 4.907 4.120 0.001 0.000 0.310 417 V C 0.003 176.090 176.094 -0.013 0.000 1.059 417 V CA -0.738 61.507 62.300 -0.091 0.000 1.004 417 V CB 1.777 33.474 31.823 -0.209 0.000 1.045 417 V HN -0.007 nan 8.190 nan 0.000 0.465 418 T N 4.266 118.780 114.554 -0.068 0.000 2.788 418 T HA 0.491 4.841 4.350 0.001 0.000 0.296 418 T C -2.717 171.936 174.700 -0.078 0.000 1.009 418 T CA -0.931 61.140 62.100 -0.049 0.000 0.949 418 T CB 1.291 70.124 68.868 -0.058 0.000 0.946 418 T HN 0.702 nan 8.240 nan 0.000 0.453 419 P HA 0.251 nan 4.420 nan 0.000 0.267 419 P C -0.910 176.339 177.300 -0.085 0.000 1.209 419 P CA -0.294 62.756 63.100 -0.082 0.000 0.763 419 P CB 0.635 32.320 31.700 -0.025 0.000 0.816 420 V N 5.598 125.445 119.914 -0.112 0.000 2.638 420 V HA 0.434 4.554 4.120 0.001 0.000 0.306 420 V C -0.609 175.430 176.094 -0.092 0.000 1.052 420 V CA -1.002 61.236 62.300 -0.102 0.000 0.885 420 V CB 1.871 33.614 31.823 -0.132 0.000 0.999 420 V HN 0.446 nan 8.190 nan 0.000 0.424 421 M N 5.955 125.518 119.600 -0.062 0.000 2.162 421 M HA 0.471 4.952 4.480 0.001 0.000 0.356 421 M C -0.951 175.338 176.300 -0.018 0.000 1.303 421 M CA 0.263 55.539 55.300 -0.039 0.000 1.116 421 M CB 0.937 33.521 32.600 -0.027 0.000 1.632 421 M HN 0.730 nan 8.290 nan 0.000 0.469 422 Q N 2.866 122.674 119.800 0.015 0.000 2.423 422 Q HA 0.461 4.801 4.340 0.001 0.000 0.278 422 Q C -1.062 175.003 176.000 0.108 0.000 1.097 422 Q CA -0.523 55.340 55.803 0.101 0.000 0.809 422 Q CB 2.237 31.097 28.738 0.203 0.000 1.391 422 Q HN 0.607 nan 8.270 nan 0.000 0.428 423 T N 2.217 116.853 114.554 0.137 0.000 2.744 423 T HA 0.457 4.808 4.350 0.001 0.000 0.291 423 T C 0.191 174.952 174.700 0.101 0.000 0.957 423 T CA -0.414 61.741 62.100 0.092 0.000 1.002 423 T CB 0.320 69.229 68.868 0.068 0.000 0.919 423 T HN 0.240 nan 8.240 nan 0.000 0.468 424 I N 4.389 124.999 120.570 0.067 0.000 2.336 424 I HA 0.401 4.572 4.170 0.001 0.000 0.292 424 I C -0.148 176.034 176.117 0.108 0.000 0.991 424 I CA -0.748 60.589 61.300 0.062 0.000 1.227 424 I CB 1.287 39.276 38.000 -0.018 0.000 1.366 424 I HN 0.307 nan 8.210 nan 0.000 0.466 425 V N 7.211 127.208 119.914 0.139 0.000 2.483 425 V HA 0.474 4.595 4.120 0.001 0.000 0.297 425 V C -0.119 176.092 176.094 0.194 0.000 1.027 425 V CA -0.715 61.671 62.300 0.143 0.000 0.855 425 V CB 2.371 34.246 31.823 0.088 0.000 0.995 425 V HN 0.418 nan 8.190 nan 0.000 0.424 426 V N 5.266 125.323 119.914 0.237 0.000 2.409 426 V HA 0.562 4.683 4.120 0.001 0.000 0.291 426 V C -0.045 176.215 176.094 0.277 0.000 1.020 426 V CA -0.900 61.565 62.300 0.275 0.000 0.848 426 V CB 1.751 33.774 31.823 0.334 0.000 0.990 426 V HN 0.786 nan 8.190 nan 0.000 0.430 427 K N 2.670 123.210 120.400 0.234 0.000 2.168 427 K HA 0.487 4.808 4.320 0.001 0.000 0.239 427 K C 0.295 177.036 176.600 0.234 0.000 0.999 427 K CA -0.836 55.575 56.287 0.206 0.000 0.900 427 K CB 0.539 33.122 32.500 0.139 0.000 1.111 427 K HN 0.643 nan 8.250 nan 0.000 0.452 428 N N -0.813 118.000 118.700 0.188 0.000 2.721 428 N HA -0.154 4.587 4.740 0.001 0.000 0.249 428 N C -0.667 174.887 175.510 0.073 0.000 1.072 428 N CA 0.497 53.636 53.050 0.149 0.000 0.710 428 N CB -1.774 36.811 38.487 0.163 0.000 0.993 428 N HN 0.266 nan 8.380 nan 0.000 0.547 429 V N 1.753 121.673 119.914 0.010 0.000 2.455 429 V HA 0.192 4.313 4.120 0.001 0.000 0.273 429 V C -1.258 174.580 176.094 -0.427 0.000 1.045 429 V CA -0.980 61.054 62.300 -0.444 0.000 0.976 429 V CB 1.144 32.687 31.823 -0.466 0.000 0.993 429 V HN 0.089 nan 8.190 nan 0.000 0.475 430 P HA 0.183 nan 4.420 nan 0.000 0.247 430 P C -0.014 177.082 177.300 -0.340 0.000 1.756 430 P CA -0.082 62.803 63.100 -0.358 0.000 1.117 430 P CB -0.012 31.511 31.700 -0.295 0.000 1.869 431 T N -0.029 114.381 114.554 -0.240 0.000 2.936 431 T HA 0.670 5.021 4.350 0.001 0.000 0.282 431 T C 0.129 174.765 174.700 -0.106 0.000 1.003 431 T CA -0.463 61.521 62.100 -0.194 0.000 1.005 431 T CB 1.343 70.126 68.868 -0.142 0.000 1.097 431 T HN 0.144 nan 8.240 nan 0.000 0.532 432 T N 0.957 115.458 114.554 -0.088 0.000 2.883 432 T HA 0.537 4.888 4.350 0.001 0.000 0.296 432 T C 0.345 175.019 174.700 -0.044 0.000 1.117 432 T CA -1.031 61.033 62.100 -0.060 0.000 1.006 432 T CB 0.889 69.725 68.868 -0.053 0.000 1.191 432 T HN 0.938 nan 8.240 nan 0.000 0.508 433 I N 0.206 120.754 120.570 -0.036 0.000 2.906 433 I HA 0.362 4.533 4.170 0.001 0.000 0.302 433 I C 1.240 177.348 176.117 -0.016 0.000 1.220 433 I CA 0.725 62.010 61.300 -0.024 0.000 1.441 433 I CB -0.569 37.417 38.000 -0.022 0.000 1.336 433 I HN 0.958 nan 8.210 nan 0.000 0.565 434 G N 3.697 112.495 108.800 -0.002 0.000 2.258 434 G HA2 -0.232 3.729 3.960 0.001 0.000 0.233 434 G HA3 -0.232 3.729 3.960 0.001 0.000 0.233 434 G C -0.082 174.817 174.900 -0.003 0.000 1.006 434 G CA 0.117 45.219 45.100 0.002 0.000 0.620 434 G HN 0.749 nan 8.290 nan 0.000 0.511 435 D N 2.095 122.481 120.400 -0.024 0.000 2.351 435 D HA 0.525 5.166 4.640 0.001 0.000 0.251 435 D C 0.811 177.058 176.300 -0.089 0.000 1.137 435 D CA 1.199 55.154 54.000 -0.075 0.000 0.879 435 D CB 1.298 42.016 40.800 -0.136 0.000 1.181 435 D HN 0.519 nan 8.370 nan 0.000 0.448 436 T N -1.645 112.823 114.554 -0.143 0.000 2.887 436 T HA 0.601 4.952 4.350 0.001 0.000 0.288 436 T C -0.190 174.238 174.700 -0.452 0.000 1.021 436 T CA -0.917 61.048 62.100 -0.226 0.000 1.000 436 T CB 1.352 70.187 68.868 -0.055 0.000 1.034 436 T HN -0.004 nan 8.240 nan 0.000 0.467 437 V N 2.851 122.261 119.914 -0.841 0.000 2.472 437 V HA 0.594 4.715 4.120 0.001 0.000 0.290 437 V C -1.094 174.611 176.094 -0.648 0.000 1.037 437 V CA -0.570 61.259 62.300 -0.784 0.000 0.908 437 V CB 0.711 31.844 31.823 -1.150 0.000 0.985 437 V HN 0.900 nan 8.190 nan 0.000 0.454 438 Y N 3.829 123.686 120.300 -0.738 0.000 2.669 438 Y HA 0.783 5.334 4.550 0.001 0.000 0.335 438 Y C 0.007 175.623 175.900 -0.473 0.000 1.116 438 Y CA -1.136 56.567 58.100 -0.662 0.000 1.081 438 Y CB 1.963 39.831 38.460 -0.988 0.000 1.297 438 Y HN 0.612 nan 8.280 nan 0.000 0.484 439 I N -1.312 119.293 120.570 0.059 0.000 2.769 439 I HA 0.901 5.072 4.170 0.001 0.000 0.298 439 I C -0.868 175.473 176.117 0.373 0.000 1.128 439 I CA -0.663 60.797 61.300 0.267 0.000 1.031 439 I CB 2.542 40.668 38.000 0.210 0.000 1.235 439 I HN 0.521 nan 8.210 nan 0.000 0.423 440 T N 2.227 117.059 114.554 0.462 0.000 2.894 440 T HA 0.859 5.210 4.350 0.001 0.000 0.309 440 T C -0.633 174.071 174.700 0.006 0.000 1.208 440 T CA -0.135 62.144 62.100 0.298 0.000 1.016 440 T CB 1.835 70.978 68.868 0.459 0.000 1.192 440 T HN 1.243 nan 8.240 nan 0.000 0.491 441 G N 1.623 110.160 108.800 -0.437 0.000 2.721 441 G HA2 0.418 4.378 3.960 0.001 0.000 0.296 441 G HA3 0.418 4.378 3.960 0.001 0.000 0.296 441 G C 0.508 174.511 174.900 -1.494 0.000 1.383 441 G CA -0.147 44.311 45.100 -1.070 0.000 0.788 441 G HN 0.687 nan 8.290 nan 0.000 0.500 442 N N -0.345 117.633 118.700 -1.203 0.000 2.142 442 N HA -0.069 4.672 4.740 0.001 0.000 0.186 442 N C 0.853 176.176 175.510 -0.311 0.000 1.023 442 N CA 0.724 53.388 53.050 -0.643 0.000 0.852 442 N CB -0.237 38.227 38.487 -0.038 0.000 0.998 442 N HN 0.449 nan 8.380 nan 0.000 0.424 443 R N -0.268 120.082 120.500 -0.251 0.000 2.582 443 R HA 0.398 4.739 4.340 0.001 0.000 0.271 443 R C 1.201 177.408 176.300 -0.156 0.000 1.078 443 R CA 0.205 56.205 56.100 -0.168 0.000 1.127 443 R CB 0.498 30.695 30.300 -0.172 0.000 1.038 443 R HN 0.263 nan 8.270 nan 0.000 0.500 444 A N 2.324 125.092 122.820 -0.087 0.000 2.024 444 A HA -0.195 4.126 4.320 0.001 0.000 0.220 444 A C 1.577 179.121 177.584 -0.068 0.000 1.164 444 A CA 1.546 53.561 52.037 -0.036 0.000 0.643 444 A CB -0.263 18.765 19.000 0.046 0.000 0.806 444 A HN 0.807 nan 8.150 nan 0.000 0.451 445 E N -0.560 119.527 120.200 -0.189 0.000 2.268 445 E HA -0.004 4.347 4.350 0.001 0.000 0.195 445 E C 1.238 177.713 176.600 -0.208 0.000 0.995 445 E CA 0.689 56.904 56.400 -0.309 0.000 0.836 445 E CB -0.121 29.261 29.700 -0.530 0.000 0.763 445 E HN 0.630 nan 8.360 nan 0.000 0.491 446 L N -1.299 119.815 121.223 -0.183 0.000 2.728 446 L HA 0.322 4.663 4.340 0.001 0.000 0.238 446 L C 1.140 177.962 176.870 -0.079 0.000 1.143 446 L CA 0.213 54.963 54.840 -0.149 0.000 0.937 446 L CB 0.600 42.534 42.059 -0.208 0.000 1.225 446 L HN 0.293 nan 8.230 nan 0.000 0.507 447 G N -1.172 107.600 108.800 -0.048 0.000 2.175 447 G HA2 -0.306 3.655 3.960 0.001 0.000 0.244 447 G HA3 -0.306 3.655 3.960 0.001 0.000 0.244 447 G C 0.595 175.568 174.900 0.121 0.000 0.982 447 G CA 0.045 45.203 45.100 0.096 0.000 0.641 447 G HN 0.174 nan 8.290 nan 0.000 0.527 448 S N -1.709 113.964 115.700 -0.046 0.000 3.614 448 S HA -0.285 4.185 4.470 0.001 0.000 0.360 448 S C 1.093 175.758 174.600 0.108 0.000 1.023 448 S CA 1.755 59.930 58.200 -0.043 0.000 1.114 448 S CB -2.029 61.221 63.200 0.084 0.000 0.907 448 S HN 1.848 nan 8.310 nan 0.000 0.470 449 W N -2.071 119.297 121.300 0.113 0.000 2.303 449 W HA -0.250 4.410 4.660 0.001 0.000 0.267 449 W C 0.310 176.888 176.519 0.097 0.000 1.054 449 W CA 0.506 57.911 57.345 0.101 0.000 0.501 449 W CB -1.689 27.785 29.460 0.023 0.000 2.076 449 W HN 0.629 nan 8.180 nan 0.000 1.317 450 D N 0.411 120.968 120.400 0.261 0.000 2.382 450 D HA 0.326 4.967 4.640 0.001 0.000 0.245 450 D C 1.341 177.697 176.300 0.093 0.000 1.120 450 D CA 1.377 55.459 54.000 0.137 0.000 0.890 450 D CB 1.061 41.898 40.800 0.061 0.000 1.201 450 D HN 0.078 nan 8.370 nan 0.000 0.433 451 T N -0.078 114.455 114.554 -0.035 0.000 3.003 451 T HA 0.120 4.471 4.350 0.001 0.000 0.261 451 T C 1.418 176.053 174.700 -0.110 0.000 1.003 451 T CA -0.328 61.674 62.100 -0.163 0.000 0.917 451 T CB 0.128 68.668 68.868 -0.546 0.000 1.084 451 T HN 0.329 nan 8.240 nan 0.000 0.522 452 K N 1.626 121.959 120.400 -0.112 0.000 2.063 452 K HA 0.049 4.370 4.320 0.001 0.000 0.204 452 K C 2.342 178.869 176.600 -0.122 0.000 1.039 452 K CA 1.159 57.374 56.287 -0.119 0.000 0.957 452 K CB 0.144 32.573 32.500 -0.118 0.000 0.764 452 K HN 0.530 nan 8.250 nan 0.000 0.447 453 Q N -2.079 117.605 119.800 -0.193 0.000 2.280 453 Q HA 0.047 4.388 4.340 0.001 0.000 0.244 453 Q C 0.666 176.674 176.000 0.015 0.000 0.847 453 Q CA -0.039 55.668 55.803 -0.160 0.000 0.945 453 Q CB 0.375 28.960 28.738 -0.255 0.000 1.115 453 Q HN 0.220 nan 8.270 nan 0.000 0.513 454 Y N 1.694 121.998 120.300 0.007 0.000 2.444 454 Y HA 0.371 4.921 4.550 0.001 0.000 0.249 454 Y C -1.769 174.168 175.900 0.062 0.000 1.134 454 Y CA -2.529 55.573 58.100 0.003 0.000 1.261 454 Y CB -0.782 37.672 38.460 -0.010 0.000 1.143 454 Y HN 0.090 nan 8.280 nan 0.000 0.523 455 P HA -0.008 nan 4.420 nan 0.000 0.269 455 P C -0.109 177.383 177.300 0.321 0.000 1.217 455 P CA 0.581 63.872 63.100 0.318 0.000 0.783 455 P CB 1.463 33.397 31.700 0.390 0.000 0.898 456 I N 0.975 121.703 120.570 0.264 0.000 2.354 456 I HA 0.252 4.423 4.170 0.001 0.000 0.292 456 I C 0.961 177.076 176.117 -0.003 0.000 0.989 456 I CA -0.703 60.674 61.300 0.129 0.000 1.188 456 I CB 1.295 39.324 38.000 0.047 0.000 1.342 456 I HN 0.333 nan 8.210 nan 0.000 0.457 457 Q N 5.999 125.674 119.800 -0.208 0.000 2.288 457 Q HA 0.505 4.845 4.340 0.001 0.000 0.254 457 Q C -1.242 174.486 176.000 -0.452 0.000 0.932 457 Q CA -0.367 55.024 55.803 -0.687 0.000 0.902 457 Q CB 1.149 29.410 28.738 -0.794 0.000 1.203 457 Q HN 0.573 nan 8.270 nan 0.000 0.415 458 L N 3.019 123.960 121.223 -0.470 0.000 2.332 458 L HA 0.528 4.868 4.340 0.001 0.000 0.269 458 L C -1.063 175.687 176.870 -0.199 0.000 1.016 458 L CA -1.079 53.690 54.840 -0.119 0.000 0.809 458 L CB 1.061 43.181 42.059 0.102 0.000 1.280 458 L HN 0.669 nan 8.230 nan 0.000 0.447 459 Y N -0.937 119.472 120.300 0.183 0.000 2.499 459 Y HA 0.328 4.879 4.550 0.001 0.000 0.347 459 Y C -0.312 175.404 175.900 -0.307 0.000 0.987 459 Y CA -0.665 57.445 58.100 0.017 0.000 1.044 459 Y CB 1.518 39.939 38.460 -0.065 0.000 1.245 459 Y HN 0.274 nan 8.280 nan 0.000 0.461 460 Y N 2.272 122.066 120.300 -0.844 0.000 2.397 460 Y HA 0.192 4.742 4.550 0.001 0.000 0.335 460 Y C -0.152 175.460 175.900 -0.480 0.000 1.213 460 Y CA -0.201 57.217 58.100 -1.137 0.000 1.391 460 Y CB 0.637 38.348 38.460 -1.248 0.000 1.293 460 Y HN 0.565 nan 8.280 nan 0.000 0.557 461 D N 3.180 122.899 120.400 -1.136 0.000 2.461 461 D HA 0.121 4.761 4.640 0.001 0.000 0.240 461 D C 0.590 176.315 176.300 -0.960 0.000 1.094 461 D CA 0.049 53.602 54.000 -0.744 0.000 0.868 461 D CB 1.081 41.605 40.800 -0.460 0.000 1.062 461 D HN 0.677 nan 8.370 nan 0.000 0.530 462 S N 3.137 118.513 115.700 -0.539 0.000 2.399 462 S HA -0.220 4.251 4.470 0.001 0.000 0.231 462 S C 1.366 175.978 174.600 0.019 0.000 1.022 462 S CA 0.986 59.093 58.200 -0.155 0.000 0.983 462 S CB -0.327 62.957 63.200 0.139 0.000 0.803 462 S HN 0.518 nan 8.310 nan 0.000 0.480 463 H N 1.587 120.532 119.070 -0.209 0.000 2.372 463 H HA 0.296 4.853 4.556 0.001 0.000 0.301 463 H C 2.225 177.471 175.328 -0.137 0.000 1.065 463 H CA 1.182 57.149 56.048 -0.135 0.000 1.364 463 H CB -0.503 29.193 29.762 -0.109 0.000 1.406 463 H HN 0.454 nan 8.280 nan 0.000 0.521 464 S N -0.377 115.287 115.700 -0.060 0.000 2.524 464 S HA 0.008 4.479 4.470 0.001 0.000 0.216 464 S C 0.494 175.024 174.600 -0.117 0.000 0.987 464 S CA 0.324 58.474 58.200 -0.082 0.000 0.909 464 S CB -0.054 63.090 63.200 -0.094 0.000 0.781 464 S HN 0.537 nan 8.310 nan 0.000 0.521 465 N N 1.871 120.430 118.700 -0.235 0.000 2.758 465 N HA -0.172 4.569 4.740 0.001 0.000 0.248 465 N C -1.262 174.183 175.510 -0.108 0.000 1.076 465 N CA 1.048 53.993 53.050 -0.174 0.000 0.696 465 N CB -0.812 37.690 38.487 0.024 0.000 0.979 465 N HN 0.666 nan 8.380 nan 0.000 0.550 466 D N -2.105 118.106 120.400 -0.315 0.000 2.705 466 D HA 0.558 5.198 4.640 0.001 0.000 0.304 466 D C -1.117 175.070 176.300 -0.189 0.000 1.219 466 D CA -0.639 53.327 54.000 -0.057 0.000 0.957 466 D CB 0.098 40.921 40.800 0.039 0.000 1.434 466 D HN 0.123 nan 8.370 nan 0.000 0.492 467 W N 0.254 121.581 121.300 0.044 0.000 2.429 467 W HA 0.628 5.289 4.660 0.001 0.000 0.314 467 W C 0.382 176.923 176.519 0.036 0.000 1.062 467 W CA -0.474 56.903 57.345 0.053 0.000 1.211 467 W CB 1.460 30.958 29.460 0.064 0.000 1.305 467 W HN 0.521 nan 8.180 nan 0.000 0.476 468 R N 2.190 122.808 120.500 0.196 0.000 2.766 468 R HA 0.989 5.330 4.340 0.001 0.000 0.270 468 R C -0.635 175.758 176.300 0.155 0.000 1.035 468 R CA -1.392 54.794 56.100 0.144 0.000 0.911 468 R CB 1.682 32.020 30.300 0.062 0.000 1.243 468 R HN 0.595 nan 8.270 nan 0.000 0.460 469 G N 0.357 109.228 108.800 0.118 0.000 2.616 469 G HA2 0.267 4.228 3.960 0.001 0.000 0.294 469 G HA3 0.267 4.228 3.960 0.001 0.000 0.294 469 G C -1.932 173.007 174.900 0.066 0.000 1.489 469 G CA -0.967 44.210 45.100 0.128 0.000 0.836 469 G HN 0.390 nan 8.290 nan 0.000 0.527 470 N N 0.244 118.969 118.700 0.042 0.000 2.406 470 N HA 0.491 5.232 4.740 0.001 0.000 0.251 470 N C -0.065 175.452 175.510 0.011 0.000 1.069 470 N CA -0.152 52.909 53.050 0.018 0.000 0.947 470 N CB 1.730 40.214 38.487 -0.004 0.000 1.111 470 N HN 0.349 nan 8.380 nan 0.000 0.497 471 V N 1.840 121.754 119.914 -0.001 0.000 2.547 471 V HA 0.406 4.527 4.120 0.001 0.000 0.299 471 V C 0.218 176.284 176.094 -0.048 0.000 1.040 471 V CA -0.962 61.320 62.300 -0.030 0.000 0.913 471 V CB 2.086 33.869 31.823 -0.065 0.000 0.992 471 V HN 0.228 nan 8.190 nan 0.000 0.449 472 V N 5.691 125.564 119.914 -0.068 0.000 2.348 472 V HA 0.360 4.480 4.120 0.001 0.000 0.270 472 V C -0.191 175.817 176.094 -0.143 0.000 1.037 472 V CA -0.309 61.937 62.300 -0.090 0.000 0.872 472 V CB 0.785 32.562 31.823 -0.076 0.000 1.002 472 V HN 0.464 nan 8.190 nan 0.000 0.464 473 L N 7.344 128.474 121.223 -0.156 0.000 2.313 473 L HA 0.654 4.995 4.340 0.001 0.000 0.268 473 L C -2.302 174.425 176.870 -0.238 0.000 1.010 473 L CA -2.567 52.150 54.840 -0.205 0.000 0.814 473 L CB 1.934 43.890 42.059 -0.171 0.000 1.304 473 L HN 0.349 nan 8.230 nan 0.000 0.441 474 P HA 0.174 nan 4.420 nan 0.000 0.280 474 P C -0.620 176.543 177.300 -0.229 0.000 1.300 474 P CA -0.377 62.551 63.100 -0.286 0.000 0.785 474 P CB 0.732 32.222 31.700 -0.349 0.000 0.874 475 A N 4.228 126.928 122.820 -0.201 0.000 2.531 475 A HA -0.000 4.320 4.320 0.001 0.000 0.236 475 A C 0.968 178.445 177.584 -0.179 0.000 1.062 475 A CA 0.162 52.081 52.037 -0.196 0.000 0.760 475 A CB -0.754 18.152 19.000 -0.157 0.000 0.995 475 A HN 0.701 nan 8.150 nan 0.000 0.501 476 E N -0.740 119.345 120.200 -0.191 0.000 2.722 476 E HA -0.196 4.155 4.350 0.001 0.000 0.265 476 E C -0.320 176.205 176.600 -0.125 0.000 1.081 476 E CA 0.758 57.069 56.400 -0.149 0.000 0.781 476 E CB -1.001 28.631 29.700 -0.114 0.000 1.372 476 E HN 0.607 nan 8.360 nan 0.000 0.423 477 R N 0.523 120.940 120.500 -0.138 0.000 2.778 477 R HA 0.388 4.729 4.340 0.001 0.000 0.277 477 R C -0.096 176.166 176.300 -0.064 0.000 0.977 477 R CA -1.081 54.956 56.100 -0.105 0.000 0.950 477 R CB 0.808 31.028 30.300 -0.135 0.000 1.165 477 R HN -0.051 nan 8.270 nan 0.000 0.474 478 N N 1.919 120.605 118.700 -0.023 0.000 2.458 478 N HA 0.313 5.054 4.740 0.001 0.000 0.270 478 N C -0.131 175.404 175.510 0.042 0.000 1.102 478 N CA -0.139 52.931 53.050 0.033 0.000 0.967 478 N CB 0.610 39.121 38.487 0.040 0.000 1.078 478 N HN 0.450 nan 8.380 nan 0.000 0.471 479 I N -1.773 118.861 120.570 0.108 0.000 2.785 479 I HA 0.637 4.808 4.170 0.001 0.000 0.302 479 I C -0.627 175.605 176.117 0.191 0.000 1.069 479 I CA -0.870 60.494 61.300 0.107 0.000 1.045 479 I CB 2.394 40.443 38.000 0.081 0.000 1.236 479 I HN 0.035 nan 8.210 nan 0.000 0.429 480 E N 4.878 125.165 120.200 0.146 0.000 2.210 480 E HA 0.603 4.954 4.350 0.001 0.000 0.266 480 E C -1.366 175.331 176.600 0.161 0.000 0.883 480 E CA -0.373 56.135 56.400 0.179 0.000 0.761 480 E CB 2.662 32.514 29.700 0.252 0.000 1.156 480 E HN 0.680 nan 8.360 nan 0.000 0.412 481 F N -0.555 119.404 119.950 0.015 0.000 2.686 481 F HA 0.711 5.239 4.527 0.001 0.000 0.311 481 F C -1.180 174.730 175.800 0.183 0.000 1.128 481 F CA -1.056 56.936 58.000 -0.014 0.000 0.946 481 F CB 2.030 40.978 39.000 -0.086 0.000 1.336 481 F HN 0.161 nan 8.300 nan 0.000 0.457 482 K N 1.727 122.363 120.400 0.392 0.000 2.542 482 K HA 0.771 5.091 4.320 0.001 0.000 0.259 482 K C -1.371 175.548 176.600 0.532 0.000 0.932 482 K CA -0.830 55.656 56.287 0.332 0.000 0.820 482 K CB 2.423 35.169 32.500 0.410 0.000 1.345 482 K HN 1.106 nan 8.250 nan 0.000 0.432 483 A N 2.558 125.589 122.820 0.352 0.000 2.286 483 A HA 0.782 5.103 4.320 0.001 0.000 0.286 483 A C -0.860 176.951 177.584 0.379 0.000 1.097 483 A CA -0.336 51.909 52.037 0.347 0.000 0.821 483 A CB 0.011 19.204 19.000 0.322 0.000 1.076 483 A HN 0.637 nan 8.150 nan 0.000 0.490 484 F N -1.377 118.644 119.950 0.119 0.000 2.678 484 F HA 0.726 5.254 4.527 0.001 0.000 0.308 484 F C -1.316 174.482 175.800 -0.002 0.000 1.118 484 F CA -1.217 56.741 58.000 -0.070 0.000 0.959 484 F CB 0.973 39.417 39.000 -0.926 0.000 1.305 484 F HN 0.387 nan 8.300 nan 0.000 0.443 485 I N 2.718 123.352 120.570 0.107 0.000 2.359 485 I HA 0.401 4.572 4.170 0.001 0.000 0.294 485 I C -0.436 175.650 176.117 -0.051 0.000 0.987 485 I CA -0.768 60.453 61.300 -0.132 0.000 1.225 485 I CB 1.879 39.756 38.000 -0.205 0.000 1.366 485 I HN 0.591 nan 8.210 nan 0.000 0.466 486 K N 4.386 124.730 120.400 -0.092 0.000 2.206 486 K HA 0.380 4.701 4.320 0.001 0.000 0.264 486 K C -0.027 176.547 176.600 -0.043 0.000 0.967 486 K CA -0.465 55.799 56.287 -0.038 0.000 0.844 486 K CB 1.748 34.211 32.500 -0.061 0.000 1.099 486 K HN 0.781 nan 8.250 nan 0.000 0.441 487 S N 1.758 117.439 115.700 -0.032 0.000 2.626 487 S HA 0.064 4.534 4.470 0.001 0.000 0.257 487 S C 1.163 175.754 174.600 -0.015 0.000 1.288 487 S CA -0.329 57.854 58.200 -0.029 0.000 0.980 487 S CB 0.987 64.174 63.200 -0.022 0.000 0.975 487 S HN 0.711 nan 8.310 nan 0.000 0.577 488 K N 0.334 120.727 120.400 -0.011 0.000 2.280 488 K HA -0.146 4.175 4.320 0.001 0.000 0.202 488 K C 0.766 177.368 176.600 0.004 0.000 1.047 488 K CA 1.736 58.023 56.287 0.001 0.000 0.942 488 K CB -0.481 32.019 32.500 -0.000 0.000 0.739 488 K HN 0.880 nan 8.250 nan 0.000 0.457 489 D N -2.452 117.947 120.400 -0.002 0.000 2.363 489 D HA 0.143 4.784 4.640 0.001 0.000 0.214 489 D C 0.743 177.040 176.300 -0.006 0.000 1.093 489 D CA 0.323 54.323 54.000 -0.001 0.000 0.837 489 D CB 0.745 41.544 40.800 -0.002 0.000 0.948 489 D HN 0.175 nan 8.370 nan 0.000 0.507 490 G N 0.472 109.266 108.800 -0.011 0.000 2.141 490 G HA2 -0.273 3.687 3.960 0.001 0.000 0.242 490 G HA3 -0.273 3.687 3.960 0.001 0.000 0.242 490 G C 0.401 175.278 174.900 -0.039 0.000 0.982 490 G CA 0.375 45.458 45.100 -0.028 0.000 0.662 490 G HN 0.699 nan 8.290 nan 0.000 0.527 491 T N -1.661 112.876 114.554 -0.029 0.000 2.875 491 T HA 0.644 4.995 4.350 0.001 0.000 0.284 491 T C 0.362 175.041 174.700 -0.034 0.000 0.995 491 T CA -0.461 61.620 62.100 -0.032 0.000 1.060 491 T CB 2.572 71.428 68.868 -0.020 0.000 0.967 491 T HN 0.756 nan 8.240 nan 0.000 0.476 492 V N 3.946 123.829 119.914 -0.053 0.000 2.450 492 V HA 0.115 4.235 4.120 0.001 0.000 0.281 492 V C 1.651 177.720 176.094 -0.041 0.000 1.019 492 V CA 0.039 62.293 62.300 -0.077 0.000 1.062 492 V CB 0.236 31.938 31.823 -0.203 0.000 0.979 492 V HN 1.041 nan 8.190 nan 0.000 0.477 493 K N 3.703 124.091 120.400 -0.021 0.000 2.067 493 K HA 0.061 4.381 4.320 0.001 0.000 0.203 493 K C 0.640 177.271 176.600 0.052 0.000 1.048 493 K CA 1.121 57.412 56.287 0.006 0.000 0.954 493 K CB 0.348 32.842 32.500 -0.011 0.000 0.737 493 K HN 0.844 nan 8.250 nan 0.000 0.444 494 S N -2.168 113.575 115.700 0.072 0.000 2.615 494 S HA 0.393 4.864 4.470 0.001 0.000 0.268 494 S C -1.760 172.963 174.600 0.204 0.000 1.146 494 S CA -1.209 57.112 58.200 0.201 0.000 0.818 494 S CB 0.406 63.805 63.200 0.331 0.000 1.111 494 S HN 0.262 nan 8.310 nan 0.000 0.465 495 W N 0.965 122.363 121.300 0.163 0.000 2.719 495 W HA 0.629 5.289 4.660 0.001 0.000 0.352 495 W C 0.195 176.342 176.519 -0.619 0.000 1.085 495 W CA -0.591 56.715 57.345 -0.066 0.000 1.187 495 W CB 1.428 30.830 29.460 -0.097 0.000 1.417 495 W HN 0.933 nan 8.180 nan 0.000 0.557 496 Q N 0.978 120.386 119.800 -0.652 0.000 2.330 496 Q HA 0.004 4.345 4.340 0.001 0.000 0.279 496 Q C 1.420 177.094 176.000 -0.543 0.000 1.024 496 Q CA 1.039 56.157 55.803 -1.142 0.000 0.900 496 Q CB 1.345 29.729 28.738 -0.590 0.000 1.221 496 Q HN 0.724 nan 8.270 nan 0.000 0.396 497 T N 2.080 116.319 114.554 -0.526 0.000 2.652 497 T HA -0.102 4.249 4.350 0.001 0.000 0.267 497 T C 0.862 175.444 174.700 -0.197 0.000 1.039 497 T CA 1.078 63.023 62.100 -0.259 0.000 1.153 497 T CB -0.103 68.664 68.868 -0.168 0.000 0.863 497 T HN 0.525 nan 8.240 nan 0.000 0.428 498 I N 1.753 122.211 120.570 -0.187 0.000 2.392 498 I HA 0.310 4.480 4.170 0.001 0.000 0.295 498 I C 0.164 176.180 176.117 -0.167 0.000 0.985 498 I CA -0.907 60.303 61.300 -0.150 0.000 1.221 498 I CB 1.785 39.718 38.000 -0.111 0.000 1.366 498 I HN 0.264 nan 8.210 nan 0.000 0.467 499 Q N 5.512 125.220 119.800 -0.154 0.000 2.313 499 Q HA 0.121 4.462 4.340 0.001 0.000 0.266 499 Q C -0.811 175.067 176.000 -0.203 0.000 0.989 499 Q CA -0.447 55.267 55.803 -0.149 0.000 0.890 499 Q CB 0.833 29.512 28.738 -0.099 0.000 1.200 499 Q HN 0.449 nan 8.270 nan 0.000 0.396 500 Q N 1.357 120.913 119.800 -0.405 0.000 2.193 500 Q HA 0.525 4.866 4.340 0.001 0.000 0.246 500 Q C -0.767 174.956 176.000 -0.461 0.000 0.959 500 Q CA -0.359 55.101 55.803 -0.572 0.000 0.904 500 Q CB 2.026 30.057 28.738 -1.179 0.000 1.238 500 Q HN 0.819 nan 8.270 nan 0.000 0.469 501 S N -0.975 114.622 115.700 -0.173 0.000 2.565 501 S HA 0.608 5.079 4.470 0.001 0.000 0.269 501 S C -1.843 172.952 174.600 0.324 0.000 1.153 501 S CA -0.937 57.336 58.200 0.121 0.000 0.835 501 S CB 1.391 64.656 63.200 0.108 0.000 1.122 501 S HN 0.575 nan 8.310 nan 0.000 0.462 502 W N 2.190 123.619 121.300 0.214 0.000 2.543 502 W HA 0.493 5.154 4.660 0.001 0.000 0.318 502 W C -1.489 175.090 176.519 0.100 0.000 1.002 502 W CA -1.369 56.092 57.345 0.194 0.000 1.302 502 W CB 0.821 30.380 29.460 0.165 0.000 1.299 502 W HN 0.889 nan 8.180 nan 0.000 0.424 503 N N 6.629 125.564 118.700 0.393 0.000 2.800 503 N HA 0.324 5.065 4.740 0.001 0.000 0.240 503 N C -2.219 173.366 175.510 0.125 0.000 1.096 503 N CA -0.878 52.286 53.050 0.190 0.000 0.877 503 N CB 1.772 40.346 38.487 0.145 0.000 1.138 503 N HN 0.100 nan 8.380 nan 0.000 0.509 504 P HA 0.335 nan 4.420 nan 0.000 0.317 504 P C -0.490 176.659 177.300 -0.252 0.000 1.301 504 P CA -0.545 62.531 63.100 -0.040 0.000 0.799 504 P CB 1.057 32.711 31.700 -0.076 0.000 1.344 505 V N 2.893 122.601 119.914 -0.344 0.000 2.521 505 V HA 0.139 4.260 4.120 0.001 0.000 0.286 505 V C -1.710 173.985 176.094 -0.665 0.000 1.034 505 V CA -0.996 60.859 62.300 -0.742 0.000 1.045 505 V CB 0.096 31.646 31.823 -0.454 0.000 0.974 505 V HN 0.581 nan 8.190 nan 0.000 0.480 506 P HA 0.020 nan 4.420 nan 0.000 0.271 506 P C 0.537 177.637 177.300 -0.334 0.000 1.218 506 P CA -0.331 62.492 63.100 -0.462 0.000 0.780 506 P CB 1.146 32.610 31.700 -0.393 0.000 0.901 507 L N 2.202 123.302 121.223 -0.205 0.000 2.291 507 L HA -0.043 4.298 4.340 0.001 0.000 0.214 507 L C 0.900 177.697 176.870 -0.121 0.000 1.120 507 L CA 1.635 56.385 54.840 -0.149 0.000 0.799 507 L CB -1.095 40.902 42.059 -0.102 0.000 0.925 507 L HN 0.381 nan 8.230 nan 0.000 0.446 508 K N -1.425 118.907 120.400 -0.113 0.000 2.138 508 K HA 0.424 4.745 4.320 0.001 0.000 0.263 508 K C -0.205 176.353 176.600 -0.069 0.000 0.965 508 K CA -0.534 55.709 56.287 -0.072 0.000 0.868 508 K CB 0.588 33.064 32.500 -0.041 0.000 1.083 508 K HN -0.151 nan 8.250 nan 0.000 0.443 509 T N 2.851 117.382 114.554 -0.038 0.000 2.867 509 T HA 0.120 4.470 4.350 0.001 0.000 0.297 509 T C -0.193 174.531 174.700 0.041 0.000 0.989 509 T CA 0.107 62.204 62.100 -0.006 0.000 1.159 509 T CB 0.203 69.071 68.868 -0.001 0.000 0.928 509 T HN 0.784 nan 8.240 nan 0.000 0.538 510 T N 1.099 115.720 114.554 0.111 0.000 2.565 510 T HA 0.710 5.060 4.350 0.001 0.000 0.253 510 T C -0.557 174.291 174.700 0.247 0.000 0.868 510 T CA -0.903 61.306 62.100 0.180 0.000 1.213 510 T CB 1.196 70.219 68.868 0.259 0.000 1.518 510 T HN 0.668 nan 8.240 nan 0.000 0.474 511 S N 0.276 116.148 115.700 0.287 0.000 2.537 511 S HA 0.557 5.027 4.470 0.001 0.000 0.270 511 S C -1.733 172.894 174.600 0.046 0.000 1.142 511 S CA -0.849 57.465 58.200 0.190 0.000 0.870 511 S CB 1.693 64.947 63.200 0.091 0.000 1.112 511 S HN 0.832 nan 8.310 nan 0.000 0.466 512 H N 1.556 120.504 119.070 -0.205 0.000 2.638 512 H HA 0.511 5.068 4.556 0.001 0.000 0.317 512 H C -1.083 174.154 175.328 -0.151 0.000 1.006 512 H CA -0.040 55.748 56.048 -0.432 0.000 1.222 512 H CB 1.221 30.528 29.762 -0.758 0.000 1.419 512 H HN 0.757 nan 8.280 nan 0.000 0.489 513 T N 4.130 118.548 114.554 -0.227 0.000 2.771 513 T HA 0.393 4.744 4.350 0.001 0.000 0.281 513 T C -0.288 174.377 174.700 -0.058 0.000 0.982 513 T CA -0.641 61.426 62.100 -0.056 0.000 0.978 513 T CB 0.941 69.777 68.868 -0.054 0.000 0.930 513 T HN 0.667 nan 8.240 nan 0.000 0.447 514 S N 1.870 117.623 115.700 0.087 0.000 2.618 514 S HA 0.801 5.272 4.470 0.001 0.000 0.277 514 S C -0.784 173.887 174.600 0.119 0.000 1.138 514 S CA -0.930 57.321 58.200 0.084 0.000 0.844 514 S CB 1.831 65.111 63.200 0.133 0.000 1.127 514 S HN 0.447 nan 8.310 nan 0.000 0.474 515 S N 1.030 116.792 115.700 0.103 0.000 2.578 515 S HA 0.491 4.961 4.470 0.001 0.000 0.301 515 S C -0.342 174.374 174.600 0.193 0.000 1.091 515 S CA -0.786 57.508 58.200 0.156 0.000 1.032 515 S CB 0.670 63.941 63.200 0.117 0.000 1.064 515 S HN 0.687 nan 8.310 nan 0.000 0.508 516 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 57.378 57.345 0.055 0.000 1.226 516 W CB 0.000 29.490 29.460 0.050 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535