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 1j0z_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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 2 V N 1.304 121.156 119.914 -0.103 0.000 2.872 2 V HA 0.177 4.297 4.120 0.001 0.000 0.307 2 V C 0.967 177.070 176.094 0.014 0.000 1.072 2 V CA 1.416 63.702 62.300 -0.024 0.000 1.148 2 V CB 0.205 31.910 31.823 -0.196 0.000 0.954 2 V HN 1.144 nan 8.190 nan 0.000 0.490 3 N N 2.154 120.889 118.700 0.059 0.000 2.776 3 N HA -0.183 4.558 4.740 0.001 0.000 0.250 3 N C 0.887 176.457 175.510 0.100 0.000 1.112 3 N CA 0.687 53.781 53.050 0.073 0.000 0.733 3 N CB -1.257 37.257 38.487 0.046 0.000 1.097 3 N HN 1.443 nan 8.380 nan 0.000 0.558 4 G N -0.365 108.521 108.800 0.142 0.000 2.166 4 G HA2 -0.419 3.541 3.960 0.001 0.000 0.260 4 G HA3 -0.419 3.541 3.960 0.001 0.000 0.260 4 G C 0.189 175.146 174.900 0.094 0.000 0.986 4 G CA 1.311 46.507 45.100 0.160 0.000 0.683 4 G HN 0.801 nan 8.290 nan 0.000 0.527 5 K N -0.465 119.974 120.400 0.066 0.000 2.267 5 K HA 0.801 5.121 4.320 0.001 0.000 0.236 5 K C 0.937 177.545 176.600 0.013 0.000 1.030 5 K CA -0.459 55.850 56.287 0.037 0.000 0.930 5 K CB 1.265 33.778 32.500 0.022 0.000 1.182 5 K HN 0.393 nan 8.250 nan 0.000 0.474 6 G N 0.030 108.825 108.800 -0.009 0.000 2.890 6 G HA2 0.362 4.322 3.960 0.001 0.000 0.189 6 G HA3 0.362 4.322 3.960 0.001 0.000 0.189 6 G C -0.177 174.697 174.900 -0.043 0.000 1.342 6 G CA -1.135 43.942 45.100 -0.040 0.000 1.026 6 G HN 0.775 nan 8.290 nan 0.000 0.579 7 M N 0.047 119.602 119.600 -0.075 0.000 2.228 7 M HA 0.338 4.818 4.480 0.001 0.000 0.326 7 M C -0.070 176.230 176.300 0.001 0.000 1.122 7 M CA -0.597 54.676 55.300 -0.044 0.000 1.161 7 M CB 0.583 33.067 32.600 -0.193 0.000 1.437 7 M HN 0.350 nan 8.290 nan 0.000 0.465 8 N N 3.336 122.082 118.700 0.077 0.000 2.440 8 N HA 0.115 4.855 4.740 0.001 0.000 0.265 8 N C -1.799 173.761 175.510 0.083 0.000 1.239 8 N CA -1.304 51.802 53.050 0.094 0.000 0.909 8 N CB 0.754 39.338 38.487 0.162 0.000 1.066 8 N HN 0.507 nan 8.380 nan 0.000 0.474 9 P HA -0.024 nan 4.420 nan 0.000 0.234 9 P C -0.308 177.005 177.300 0.021 0.000 1.167 9 P CA 0.865 63.972 63.100 0.013 0.000 0.763 9 P CB 0.482 32.177 31.700 -0.008 0.000 0.835 10 D N -1.702 118.726 120.400 0.046 0.000 2.363 10 D HA 0.008 4.648 4.640 0.001 0.000 0.214 10 D C 0.464 176.776 176.300 0.021 0.000 1.093 10 D CA -0.461 53.547 54.000 0.014 0.000 0.837 10 D CB -0.465 40.343 40.800 0.014 0.000 0.948 10 D HN 0.194 nan 8.370 nan 0.000 0.507 11 Y N 2.551 122.841 120.300 -0.017 0.000 2.712 11 Y HA 0.026 4.577 4.550 0.001 0.000 0.333 11 Y C -0.067 175.782 175.900 -0.084 0.000 1.225 11 Y CA 0.314 58.417 58.100 0.004 0.000 1.499 11 Y CB 0.290 38.804 38.460 0.090 0.000 1.288 11 Y HN -0.311 nan 8.280 nan 0.000 0.575 12 K N 4.539 124.281 120.400 -1.097 0.000 2.523 12 K HA 0.719 5.040 4.320 0.001 0.000 0.257 12 K C -1.484 174.342 176.600 -1.290 0.000 0.932 12 K CA -0.913 54.760 56.287 -1.023 0.000 0.812 12 K CB 1.864 33.941 32.500 -0.705 0.000 1.326 12 K HN 0.663 nan 8.250 nan 0.000 0.433 13 A N 2.566 124.893 122.820 -0.821 0.000 2.306 13 A HA 0.704 5.025 4.320 0.001 0.000 0.314 13 A C -1.314 176.147 177.584 -0.204 0.000 1.164 13 A CA -0.298 51.512 52.037 -0.378 0.000 0.822 13 A CB 0.236 19.250 19.000 0.022 0.000 1.130 13 A HN 0.652 nan 8.150 nan 0.000 0.496 14 Y N 0.319 120.814 120.300 0.324 0.000 2.570 14 Y HA 0.637 5.187 4.550 0.001 0.000 0.345 14 Y C -0.401 175.629 175.900 0.216 0.000 1.014 14 Y CA -1.162 57.109 58.100 0.284 0.000 1.063 14 Y CB 2.018 40.562 38.460 0.139 0.000 1.272 14 Y HN 0.587 nan 8.280 nan 0.000 0.477 15 L N 2.290 123.587 121.223 0.124 0.000 2.341 15 L HA 0.538 4.879 4.340 0.001 0.000 0.278 15 L C -0.967 175.868 176.870 -0.060 0.000 1.005 15 L CA -0.844 53.848 54.840 -0.246 0.000 0.818 15 L CB 1.651 43.227 42.059 -0.805 0.000 1.259 15 L HN 0.692 nan 8.230 nan 0.000 0.418 16 M N 3.833 123.403 119.600 -0.051 0.000 2.185 16 M HA 0.510 4.990 4.480 0.001 0.000 0.357 16 M C 0.300 176.646 176.300 0.077 0.000 1.260 16 M CA -0.249 55.046 55.300 -0.008 0.000 1.124 16 M CB 1.254 33.837 32.600 -0.028 0.000 1.600 16 M HN 0.861 nan 8.290 nan 0.000 0.467 17 A N 6.104 128.962 122.820 0.064 0.000 2.296 17 A HA 0.628 4.949 4.320 0.001 0.000 0.264 17 A C -2.547 175.029 177.584 -0.014 0.000 1.097 17 A CA -1.337 50.742 52.037 0.070 0.000 0.811 17 A CB -0.400 18.647 19.000 0.077 0.000 1.072 17 A HN 0.490 nan 8.150 nan 0.000 0.495 18 P HA 0.086 nan 4.420 nan 0.000 0.271 18 P C 0.671 177.978 177.300 0.012 0.000 1.233 18 P CA -0.428 62.637 63.100 -0.058 0.000 0.789 18 P CB 0.372 31.985 31.700 -0.146 0.000 0.951 19 L N 0.525 121.788 121.223 0.066 0.000 2.044 19 L HA -0.005 4.335 4.340 0.001 0.000 0.205 19 L C 1.047 178.023 176.870 0.176 0.000 1.075 19 L CA 1.828 56.769 54.840 0.168 0.000 0.747 19 L CB -1.030 41.109 42.059 0.134 0.000 0.903 19 L HN 0.318 nan 8.230 nan 0.000 0.435 20 K N 0.153 120.585 120.400 0.054 0.000 2.120 20 K HA 0.132 4.452 4.320 0.001 0.000 0.245 20 K C 0.164 176.752 176.600 -0.021 0.000 1.024 20 K CA -0.610 55.679 56.287 0.003 0.000 0.906 20 K CB 0.511 32.985 32.500 -0.044 0.000 1.051 20 K HN -0.012 nan 8.250 nan 0.000 0.491 21 K N 1.157 121.499 120.400 -0.095 0.000 2.355 21 K HA 0.015 4.335 4.320 0.001 0.000 0.270 21 K C 1.424 177.938 176.600 -0.142 0.000 1.003 21 K CA -0.417 55.771 56.287 -0.166 0.000 0.957 21 K CB 0.353 32.603 32.500 -0.416 0.000 0.939 21 K HN 0.382 nan 8.250 nan 0.000 0.482 22 I N 3.156 123.644 120.570 -0.137 0.000 2.151 22 I HA -0.196 3.975 4.170 0.001 0.000 0.243 22 I C -0.840 174.976 176.117 -0.500 0.000 1.080 22 I CA 1.502 62.502 61.300 -0.500 0.000 1.339 22 I CB -2.010 35.300 38.000 -1.150 0.000 1.039 22 I HN 0.534 nan 8.210 nan 0.000 0.409 23 P HA -0.127 nan 4.420 nan 0.000 0.222 23 P C 1.388 178.581 177.300 -0.179 0.000 1.147 23 P CA 1.250 64.161 63.100 -0.316 0.000 0.790 23 P CB -0.030 31.576 31.700 -0.156 0.000 0.780 24 E N -0.757 119.350 120.200 -0.156 0.000 2.216 24 E HA -0.054 4.296 4.350 0.001 0.000 0.192 24 E C 1.622 178.165 176.600 -0.095 0.000 0.988 24 E CA 1.164 57.499 56.400 -0.107 0.000 0.834 24 E CB -0.171 29.471 29.700 -0.098 0.000 0.772 24 E HN 0.237 nan 8.360 nan 0.000 0.479 25 V N -2.962 116.883 119.914 -0.115 0.000 3.661 25 V HA 0.256 4.376 4.120 0.001 0.000 0.271 25 V C 0.738 176.799 176.094 -0.055 0.000 1.315 25 V CA 0.535 62.791 62.300 -0.073 0.000 1.072 25 V CB 0.814 32.600 31.823 -0.062 0.000 0.830 25 V HN 0.105 nan 8.190 nan 0.000 0.443 26 T N 0.878 115.368 114.554 -0.106 0.000 2.671 26 T HA 0.349 4.699 4.350 0.001 0.000 0.287 26 T C -1.882 172.733 174.700 -0.142 0.000 1.630 26 T CA 0.061 62.121 62.100 -0.065 0.000 1.001 26 T CB 0.870 69.761 68.868 0.038 0.000 1.970 26 T HN 0.817 nan 8.240 nan 0.000 0.437 27 N N -0.876 117.765 118.700 -0.098 0.000 2.262 27 N HA 0.438 5.179 4.740 0.001 0.000 0.295 27 N C 0.272 175.748 175.510 -0.055 0.000 1.161 27 N CA -0.907 52.066 53.050 -0.128 0.000 0.767 27 N CB 0.716 39.202 38.487 -0.002 0.000 1.499 27 N HN 0.742 nan 8.380 nan 0.000 0.476 28 W N 0.104 121.456 121.300 0.087 0.000 2.331 28 W HA -0.148 4.513 4.660 0.001 0.000 0.291 28 W C 1.417 178.033 176.519 0.161 0.000 1.214 28 W CA 0.844 58.262 57.345 0.122 0.000 1.228 28 W CB -0.064 29.437 29.460 0.068 0.000 1.135 28 W HN 0.665 nan 8.180 nan 0.000 0.537 29 E N -0.578 119.809 120.200 0.311 0.000 2.047 29 E HA -0.148 4.202 4.350 0.001 0.000 0.191 29 E C 2.096 178.805 176.600 0.180 0.000 0.987 29 E CA 2.120 58.645 56.400 0.208 0.000 0.799 29 E CB -1.068 28.718 29.700 0.143 0.000 0.752 29 E HN 0.046 nan 8.360 nan 0.000 0.449 30 T N 0.965 115.622 114.554 0.172 0.000 2.746 30 T HA -0.135 4.216 4.350 0.001 0.000 0.267 30 T C 1.502 176.339 174.700 0.228 0.000 1.039 30 T CA 1.072 63.271 62.100 0.165 0.000 1.142 30 T CB -0.462 68.497 68.868 0.151 0.000 0.866 30 T HN 0.124 nan 8.240 nan 0.000 0.444 31 F N 2.265 122.278 119.950 0.105 0.000 2.065 31 F HA -0.168 4.359 4.527 0.001 0.000 0.298 31 F C 2.202 178.077 175.800 0.124 0.000 1.112 31 F CA 1.596 59.669 58.000 0.122 0.000 1.212 31 F CB -0.505 38.527 39.000 0.054 0.000 0.975 31 F HN 0.201 nan 8.300 nan 0.000 0.476 32 E N -0.258 119.974 120.200 0.052 0.000 2.118 32 E HA -0.238 4.113 4.350 0.001 0.000 0.195 32 E C 1.942 178.501 176.600 -0.068 0.000 0.992 32 E CA 1.219 57.564 56.400 -0.092 0.000 0.804 32 E CB -0.257 29.465 29.700 0.037 0.000 0.741 32 E HN 0.401 nan 8.360 nan 0.000 0.458 33 N N 0.876 119.584 118.700 0.014 0.000 2.142 33 N HA -0.129 4.611 4.740 0.001 0.000 0.186 33 N C 1.274 176.809 175.510 0.042 0.000 1.023 33 N CA 1.037 54.106 53.050 0.031 0.000 0.852 33 N CB -0.206 38.308 38.487 0.044 0.000 0.998 33 N HN 0.123 nan 8.380 nan 0.000 0.424 34 D N 0.638 121.060 120.400 0.036 0.000 2.117 34 D HA -0.064 4.576 4.640 0.001 0.000 0.197 34 D C 2.086 178.357 176.300 -0.048 0.000 0.987 34 D CA 0.468 54.494 54.000 0.043 0.000 0.829 34 D CB -0.246 40.621 40.800 0.112 0.000 0.961 34 D HN 0.234 nan 8.370 nan 0.000 0.460 35 L N 0.271 121.375 121.223 -0.199 0.000 2.083 35 L HA -0.113 4.227 4.340 0.001 0.000 0.209 35 L C 2.533 179.351 176.870 -0.086 0.000 1.083 35 L CA 0.995 55.696 54.840 -0.233 0.000 0.752 35 L CB -0.210 41.607 42.059 -0.402 0.000 0.899 35 L HN -0.017 nan 8.230 nan 0.000 0.433 36 R N -0.898 119.590 120.500 -0.020 0.000 2.075 36 R HA -0.200 4.140 4.340 0.001 0.000 0.232 36 R C 2.187 178.575 176.300 0.148 0.000 1.126 36 R CA 1.691 57.821 56.100 0.049 0.000 0.963 36 R CB -0.434 29.902 30.300 0.060 0.000 0.858 36 R HN 0.534 nan 8.270 nan 0.000 0.435 37 W N 1.372 122.642 121.300 -0.051 0.000 2.355 37 W HA -0.196 4.464 4.660 0.001 0.000 0.309 37 W C 1.973 178.491 176.519 -0.002 0.000 1.206 37 W CA 1.174 58.502 57.345 -0.029 0.000 1.284 37 W CB -0.092 29.339 29.460 -0.048 0.000 1.145 37 W HN 0.144 nan 8.180 nan 0.000 0.502 38 A N 0.920 123.706 122.820 -0.056 0.000 1.908 38 A HA -0.299 4.021 4.320 0.001 0.000 0.218 38 A C 1.972 179.592 177.584 0.060 0.000 1.181 38 A CA 2.246 54.220 52.037 -0.105 0.000 0.627 38 A CB -1.062 17.796 19.000 -0.237 0.000 0.818 38 A HN 0.403 nan 8.150 nan 0.000 0.445 39 K N -1.042 119.369 120.400 0.018 0.000 2.148 39 K HA -0.196 4.124 4.320 0.001 0.000 0.204 39 K C 2.164 178.757 176.600 -0.011 0.000 1.050 39 K CA 1.578 57.885 56.287 0.033 0.000 0.942 39 K CB -0.115 32.391 32.500 0.010 0.000 0.724 39 K HN 0.438 nan 8.250 nan 0.000 0.446 40 Q N 0.646 120.412 119.800 -0.057 0.000 2.291 40 Q HA -0.001 4.339 4.340 0.001 0.000 0.205 40 Q C 0.546 176.410 176.000 -0.227 0.000 0.970 40 Q CA 1.152 56.894 55.803 -0.101 0.000 0.876 40 Q CB 0.254 28.969 28.738 -0.038 0.000 0.935 40 Q HN 0.314 nan 8.270 nan 0.000 0.455 41 N N -1.355 117.167 118.700 -0.296 0.000 2.279 41 N HA 0.153 4.894 4.740 0.001 0.000 0.226 41 N C 0.100 175.474 175.510 -0.228 0.000 1.126 41 N CA 0.674 53.546 53.050 -0.296 0.000 0.846 41 N CB 1.293 39.537 38.487 -0.404 0.000 1.050 41 N HN 0.349 nan 8.380 nan 0.000 0.502 42 G N 0.774 109.482 108.800 -0.154 0.000 2.176 42 G HA2 -0.251 3.709 3.960 0.001 0.000 0.232 42 G HA3 -0.251 3.709 3.960 0.001 0.000 0.232 42 G C -0.128 174.687 174.900 -0.140 0.000 0.986 42 G CA -0.473 44.535 45.100 -0.154 0.000 0.643 42 G HN 0.244 nan 8.290 nan 0.000 0.522 43 F N 0.283 120.247 119.950 0.023 0.000 2.438 43 F HA 0.548 5.075 4.527 0.001 0.000 0.356 43 F C 1.312 177.166 175.800 0.090 0.000 1.099 43 F CA -0.357 57.668 58.000 0.041 0.000 1.185 43 F CB 0.749 39.722 39.000 -0.044 0.000 1.115 43 F HN 0.095 nan 8.300 nan 0.000 0.526 44 Y N 2.646 123.060 120.300 0.191 0.000 2.397 44 Y HA 0.497 5.048 4.550 0.001 0.000 0.292 44 Y C 0.646 176.684 175.900 0.229 0.000 1.115 44 Y CA 0.652 58.850 58.100 0.164 0.000 1.208 44 Y CB 0.206 38.737 38.460 0.119 0.000 1.046 44 Y HN 0.522 nan 8.280 nan 0.000 0.552 45 A N -0.065 123.000 122.820 0.408 0.000 2.602 45 A HA 0.570 4.890 4.320 0.001 0.000 0.290 45 A C -2.025 175.683 177.584 0.207 0.000 1.114 45 A CA -0.633 51.527 52.037 0.205 0.000 0.683 45 A CB 0.700 19.801 19.000 0.169 0.000 1.281 45 A HN 0.209 nan 8.150 nan 0.000 0.416 46 I N 1.165 121.799 120.570 0.107 0.000 2.406 46 I HA 0.594 4.764 4.170 0.001 0.000 0.290 46 I C 0.261 176.417 176.117 0.065 0.000 0.999 46 I CA 0.005 61.374 61.300 0.115 0.000 1.124 46 I CB 1.963 40.087 38.000 0.207 0.000 1.289 46 I HN 0.797 nan 8.210 nan 0.000 0.441 47 T N 4.650 119.210 114.554 0.011 0.000 2.845 47 T HA 0.647 4.997 4.350 0.001 0.000 0.288 47 T C -0.584 174.016 174.700 -0.168 0.000 0.980 47 T CA -0.634 61.415 62.100 -0.084 0.000 1.071 47 T CB 1.558 70.388 68.868 -0.064 0.000 0.941 47 T HN 0.534 nan 8.240 nan 0.000 0.487 48 V N 1.917 121.607 119.914 -0.374 0.000 2.851 48 V HA 0.375 4.495 4.120 0.001 0.000 0.307 48 V C -1.531 174.023 176.094 -0.900 0.000 1.129 48 V CA -0.940 60.982 62.300 -0.630 0.000 0.932 48 V CB 2.210 33.462 31.823 -0.951 0.000 1.024 48 V HN 1.054 nan 8.190 nan 0.000 0.426 49 D N 5.591 125.493 120.400 -0.829 0.000 2.317 49 D HA 0.311 4.951 4.640 0.001 0.000 0.252 49 D C -0.858 174.773 176.300 -1.115 0.000 1.174 49 D CA 0.619 53.977 54.000 -1.070 0.000 0.866 49 D CB 0.993 40.947 40.800 -1.410 0.000 1.127 49 D HN 0.465 nan 8.370 nan 0.000 0.467 50 F N 2.020 121.547 119.950 -0.704 0.000 2.347 50 F HA 0.255 4.783 4.527 0.001 0.000 0.366 50 F C 0.039 175.598 175.800 -0.401 0.000 1.107 50 F CA -1.275 56.493 58.000 -0.387 0.000 1.058 50 F CB 0.826 39.743 39.000 -0.137 0.000 1.236 50 F HN 0.204 nan 8.300 nan 0.000 0.456 51 W N 3.745 125.143 121.300 0.164 0.000 2.253 51 W HA 0.031 4.692 4.660 0.001 0.000 0.322 51 W C 0.860 177.494 176.519 0.191 0.000 1.342 51 W CA -0.626 56.767 57.345 0.080 0.000 1.218 51 W CB 0.436 29.905 29.460 0.014 0.000 1.205 51 W HN 0.642 nan 8.180 nan 0.000 0.551 52 W N 2.649 124.066 121.300 0.195 0.000 2.363 52 W HA -0.115 4.546 4.660 0.001 0.000 0.296 52 W C 1.923 178.518 176.519 0.126 0.000 1.212 52 W CA 1.970 59.387 57.345 0.121 0.000 1.260 52 W CB -0.973 28.506 29.460 0.031 0.000 1.131 52 W HN 0.486 nan 8.180 nan 0.000 0.530 53 G N -0.242 108.692 108.800 0.222 0.000 2.479 53 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 53 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 53 G C 1.176 176.120 174.900 0.073 0.000 1.115 53 G CA 1.365 46.477 45.100 0.020 0.000 0.757 53 G HN 0.236 nan 8.290 nan 0.000 0.560 54 D N -0.090 120.423 120.400 0.188 0.000 2.338 54 D HA 0.081 4.722 4.640 0.001 0.000 0.224 54 D C 2.660 179.046 176.300 0.142 0.000 0.967 54 D CA 0.296 54.388 54.000 0.153 0.000 0.896 54 D CB -0.145 40.776 40.800 0.202 0.000 1.028 54 D HN 0.275 nan 8.370 nan 0.000 0.493 55 M N -0.035 119.692 119.600 0.212 0.000 2.394 55 M HA -0.012 4.469 4.480 0.001 0.000 0.264 55 M C 0.913 177.326 176.300 0.189 0.000 1.073 55 M CA 1.059 56.438 55.300 0.132 0.000 1.111 55 M CB 0.250 32.971 32.600 0.202 0.000 1.401 55 M HN -0.121 nan 8.290 nan 0.000 0.448 56 E N 0.303 120.661 120.200 0.264 0.000 3.586 56 E HA 0.053 4.403 4.350 0.001 0.000 0.175 56 E C 0.879 177.590 176.600 0.184 0.000 0.980 56 E CA -0.091 56.429 56.400 0.200 0.000 1.391 56 E CB 0.537 30.515 29.700 0.464 0.000 1.101 56 E HN 0.195 nan 8.360 nan 0.000 0.440 57 K N 0.605 121.064 120.400 0.097 0.000 1.988 57 K HA -0.216 4.104 4.320 0.001 0.000 0.221 57 K C 1.180 177.864 176.600 0.139 0.000 1.053 57 K CA 2.479 58.814 56.287 0.081 0.000 0.959 57 K CB -0.043 32.478 32.500 0.034 0.000 0.728 57 K HN 0.201 nan 8.250 nan 0.000 0.447 58 N N -0.617 118.098 118.700 0.024 0.000 2.289 58 N HA -0.009 4.731 4.740 0.001 0.000 0.184 58 N C 0.518 175.907 175.510 -0.201 0.000 1.016 58 N CA 0.701 53.727 53.050 -0.040 0.000 0.872 58 N CB 0.297 38.739 38.487 -0.075 0.000 0.973 58 N HN 0.396 nan 8.380 nan 0.000 0.433 59 G N -0.465 108.044 108.800 -0.484 0.000 2.322 59 G HA2 0.037 3.997 3.960 0.001 0.000 0.295 59 G HA3 0.037 3.997 3.960 0.001 0.000 0.295 59 G C -2.061 172.013 174.900 -1.377 0.000 1.369 59 G CA -0.885 43.513 45.100 -1.170 0.000 0.821 59 G HN -0.054 nan 8.290 nan 0.000 0.536 60 D N 0.724 120.150 120.400 -1.623 0.000 2.472 60 D HA 0.326 4.966 4.640 0.001 0.000 0.248 60 D C 0.967 176.884 176.300 -0.639 0.000 1.174 60 D CA 1.017 54.342 54.000 -1.125 0.000 0.883 60 D CB 0.476 40.816 40.800 -0.768 0.000 1.149 60 D HN 0.449 nan 8.370 nan 0.000 0.488 61 Q N 1.496 120.909 119.800 -0.646 0.000 2.416 61 Q HA -0.258 4.083 4.340 0.001 0.000 0.235 61 Q C -0.526 175.052 176.000 -0.703 0.000 0.773 61 Q CA 0.860 56.236 55.803 -0.711 0.000 1.286 61 Q CB -1.893 26.712 28.738 -0.222 0.000 1.556 61 Q HN 0.759 nan 8.270 nan 0.000 0.650 62 Q N 0.187 119.582 119.800 -0.675 0.000 2.810 62 Q HA 0.412 4.753 4.340 0.001 0.000 0.236 62 Q C -0.361 175.430 176.000 -0.349 0.000 1.278 62 Q CA -0.160 55.412 55.803 -0.384 0.000 1.065 62 Q CB 0.060 28.617 28.738 -0.300 0.000 1.364 62 Q HN 0.141 nan 8.270 nan 0.000 0.570 63 F N 0.594 120.501 119.950 -0.072 0.000 2.382 63 F HA 0.202 4.729 4.527 0.001 0.000 0.331 63 F C 0.749 176.386 175.800 -0.272 0.000 1.121 63 F CA -0.560 57.296 58.000 -0.239 0.000 1.183 63 F CB 0.899 39.713 39.000 -0.309 0.000 1.207 63 F HN 0.228 nan 8.300 nan 0.000 0.555 64 D N 1.876 122.148 120.400 -0.214 0.000 2.364 64 D HA 0.227 4.867 4.640 0.001 0.000 0.251 64 D C -0.585 175.609 176.300 -0.176 0.000 1.282 64 D CA -0.295 53.637 54.000 -0.112 0.000 0.927 64 D CB -0.063 40.729 40.800 -0.013 0.000 1.267 64 D HN 0.326 nan 8.370 nan 0.000 0.531 65 F N 0.954 120.975 119.950 0.117 0.000 2.660 65 F HA 0.067 4.595 4.527 0.001 0.000 0.302 65 F C 2.421 178.202 175.800 -0.033 0.000 1.103 65 F CA -0.127 57.883 58.000 0.017 0.000 1.340 65 F CB 0.298 39.264 39.000 -0.055 0.000 1.048 65 F HN 0.253 nan 8.300 nan 0.000 0.551 66 S N -0.008 115.784 115.700 0.153 0.000 2.359 66 S HA -0.341 4.129 4.470 0.001 0.000 0.224 66 S C 1.996 176.647 174.600 0.084 0.000 1.035 66 S CA 1.372 59.634 58.200 0.104 0.000 1.018 66 S CB -1.121 62.145 63.200 0.110 0.000 0.876 66 S HN 0.531 nan 8.310 nan 0.000 0.448 67 Y N 2.905 123.231 120.300 0.044 0.000 2.181 67 Y HA 0.025 4.575 4.550 0.001 0.000 0.288 67 Y C 2.646 178.559 175.900 0.021 0.000 1.146 67 Y CA 0.908 59.068 58.100 0.101 0.000 1.164 67 Y CB -1.019 37.541 38.460 0.167 0.000 0.982 67 Y HN 0.340 nan 8.280 nan 0.000 0.515 68 A N 0.165 122.830 122.820 -0.258 0.000 1.902 68 A HA -0.252 4.068 4.320 0.001 0.000 0.217 68 A C 2.120 179.396 177.584 -0.512 0.000 1.181 68 A CA 2.007 53.597 52.037 -0.745 0.000 0.623 68 A CB -0.729 17.703 19.000 -0.947 0.000 0.818 68 A HN 0.674 nan 8.150 nan 0.000 0.443 69 Q N -1.440 118.114 119.800 -0.409 0.000 2.119 69 Q HA -0.156 4.185 4.340 0.001 0.000 0.201 69 Q C 2.336 177.998 176.000 -0.564 0.000 0.972 69 Q CA 1.429 56.891 55.803 -0.568 0.000 0.847 69 Q CB -0.126 28.471 28.738 -0.235 0.000 0.903 69 Q HN 0.541 nan 8.270 nan 0.000 0.433 70 R N 0.522 120.778 120.500 -0.407 0.000 2.075 70 R HA -0.125 4.216 4.340 0.001 0.000 0.232 70 R C 1.701 177.559 176.300 -0.737 0.000 1.126 70 R CA 1.260 57.036 56.100 -0.540 0.000 0.963 70 R CB -0.688 29.317 30.300 -0.492 0.000 0.858 70 R HN 0.246 nan 8.270 nan 0.000 0.435 71 F N 0.498 120.031 119.950 -0.696 0.000 2.075 71 F HA -0.106 4.421 4.527 0.001 0.000 0.297 71 F C 2.068 177.746 175.800 -0.204 0.000 1.113 71 F CA 1.903 59.681 58.000 -0.370 0.000 1.218 71 F CB -0.606 38.291 39.000 -0.171 0.000 0.984 71 F HN 0.149 nan 8.300 nan 0.000 0.472 72 A N -0.392 122.390 122.820 -0.064 0.000 1.940 72 A HA -0.298 4.022 4.320 0.001 0.000 0.219 72 A C 2.033 179.503 177.584 -0.190 0.000 1.176 72 A CA 1.909 53.852 52.037 -0.156 0.000 0.631 72 A CB -0.976 17.701 19.000 -0.538 0.000 0.814 72 A HN 0.543 nan 8.150 nan 0.000 0.446 73 Q N 0.144 119.761 119.800 -0.305 0.000 2.050 73 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 73 Q C 2.248 178.172 176.000 -0.126 0.000 0.980 73 Q CA 2.296 58.019 55.803 -0.133 0.000 0.840 73 Q CB -0.572 28.064 28.738 -0.170 0.000 0.898 73 Q HN 0.534 nan 8.270 nan 0.000 0.424 74 S N -1.011 114.563 115.700 -0.210 0.000 2.383 74 S HA -0.088 4.382 4.470 0.001 0.000 0.227 74 S C 1.860 176.433 174.600 -0.044 0.000 1.026 74 S CA 1.069 59.229 58.200 -0.067 0.000 0.981 74 S CB -0.276 63.002 63.200 0.130 0.000 0.818 74 S HN 0.270 nan 8.310 nan 0.000 0.472 75 V N 1.860 121.738 119.914 -0.061 0.000 2.407 75 V HA -0.187 3.933 4.120 0.001 0.000 0.248 75 V C 2.377 178.450 176.094 -0.035 0.000 1.055 75 V CA 1.734 64.000 62.300 -0.057 0.000 1.049 75 V CB -0.472 31.370 31.823 0.032 0.000 0.662 75 V HN 0.430 nan 8.190 nan 0.000 0.455 76 K N 0.093 120.491 120.400 -0.003 0.000 2.025 76 K HA -0.189 4.131 4.320 0.001 0.000 0.207 76 K C 2.040 178.636 176.600 -0.007 0.000 1.049 76 K CA 1.641 57.937 56.287 0.015 0.000 0.933 76 K CB -0.152 32.387 32.500 0.065 0.000 0.714 76 K HN 0.414 nan 8.250 nan 0.000 0.438 77 N N 0.816 119.507 118.700 -0.015 0.000 2.149 77 N HA -0.154 4.587 4.740 0.001 0.000 0.188 77 N C 1.364 176.860 175.510 -0.022 0.000 1.019 77 N CA 1.431 54.473 53.050 -0.014 0.000 0.857 77 N CB -0.313 38.167 38.487 -0.011 0.000 0.997 77 N HN 0.280 nan 8.380 nan 0.000 0.426 78 A N -0.172 122.620 122.820 -0.046 0.000 2.238 78 A HA 0.372 4.692 4.320 0.001 0.000 0.208 78 A C 1.370 178.923 177.584 -0.051 0.000 1.177 78 A CA 0.699 52.699 52.037 -0.062 0.000 0.804 78 A CB -0.589 18.334 19.000 -0.129 0.000 0.823 78 A HN 0.316 nan 8.150 nan 0.000 0.482 79 G N -1.282 107.494 108.800 -0.041 0.000 2.221 79 G HA2 -0.236 3.725 3.960 0.001 0.000 0.265 79 G HA3 -0.236 3.725 3.960 0.001 0.000 0.265 79 G C 0.102 174.964 174.900 -0.063 0.000 1.041 79 G CA 0.812 45.889 45.100 -0.038 0.000 0.807 79 G HN 0.312 nan 8.290 nan 0.000 0.502 80 M N -1.366 118.187 119.600 -0.078 0.000 2.849 80 M HA 0.606 5.086 4.480 0.001 0.000 0.299 80 M C 0.314 176.541 176.300 -0.120 0.000 1.223 80 M CA -0.501 54.731 55.300 -0.112 0.000 0.856 80 M CB 1.594 34.132 32.600 -0.104 0.000 1.680 80 M HN -0.004 nan 8.290 nan 0.000 0.506 81 K N 1.413 121.709 120.400 -0.173 0.000 2.350 81 K HA 0.750 5.070 4.320 0.001 0.000 0.241 81 K C -0.819 175.756 176.600 -0.041 0.000 0.994 81 K CA -0.544 55.653 56.287 -0.149 0.000 0.839 81 K CB 2.473 34.760 32.500 -0.354 0.000 1.244 81 K HN 0.811 nan 8.250 nan 0.000 0.443 82 M N -0.487 119.120 119.600 0.011 0.000 2.593 82 M HA 0.594 5.074 4.480 0.001 0.000 0.290 82 M C -1.287 174.999 176.300 -0.024 0.000 1.244 82 M CA -0.809 54.525 55.300 0.055 0.000 0.857 82 M CB 1.929 34.644 32.600 0.191 0.000 1.738 82 M HN 0.407 nan 8.290 nan 0.000 0.461 83 I N 3.451 123.974 120.570 -0.077 0.000 2.466 83 I HA 0.421 4.592 4.170 0.001 0.000 0.279 83 I C -2.388 173.627 176.117 -0.170 0.000 1.033 83 I CA -1.771 59.434 61.300 -0.158 0.000 1.123 83 I CB 1.935 39.794 38.000 -0.234 0.000 1.237 83 I HN 0.489 nan 8.210 nan 0.000 0.460 84 P HA 0.309 nan 4.420 nan 0.000 0.278 84 P C -0.660 176.460 177.300 -0.301 0.000 1.238 84 P CA -0.120 62.821 63.100 -0.265 0.000 0.794 84 P CB 1.638 33.386 31.700 0.080 0.000 0.955 85 I N 3.637 123.957 120.570 -0.417 0.000 2.382 85 I HA 0.221 4.392 4.170 0.001 0.000 0.285 85 I C 0.533 176.411 176.117 -0.399 0.000 1.007 85 I CA -1.031 60.069 61.300 -0.333 0.000 1.142 85 I CB 1.327 39.109 38.000 -0.364 0.000 1.289 85 I HN 0.093 nan 8.210 nan 0.000 0.453 86 I N 5.140 125.488 120.570 -0.371 0.000 2.349 86 I HA 0.031 4.202 4.170 0.001 0.000 0.302 86 I C 0.657 176.631 176.117 -0.237 0.000 1.180 86 I CA 0.360 61.448 61.300 -0.353 0.000 1.405 86 I CB -0.764 37.047 38.000 -0.316 0.000 1.474 86 I HN 0.464 nan 8.210 nan 0.000 0.632 87 S N 4.215 119.742 115.700 -0.289 0.000 3.024 87 S HA 0.052 4.523 4.470 0.001 0.000 0.316 87 S C 1.453 176.020 174.600 -0.055 0.000 1.197 87 S CA -0.335 57.699 58.200 -0.276 0.000 1.097 87 S CB -0.384 62.334 63.200 -0.803 0.000 1.471 87 S HN 0.707 nan 8.310 nan 0.000 0.543 88 T N 0.068 114.614 114.554 -0.014 0.000 3.434 88 T HA 0.061 4.411 4.350 0.001 0.000 0.249 88 T C 0.436 175.355 174.700 0.365 0.000 1.050 88 T CA -0.376 61.751 62.100 0.045 0.000 0.952 88 T CB -0.613 67.905 68.868 -0.583 0.000 1.046 88 T HN 0.759 nan 8.240 nan 0.000 0.590 89 H N -1.181 118.095 119.070 0.344 0.000 2.834 89 H HA 0.508 5.064 4.556 0.001 0.000 0.369 89 H C -0.815 174.719 175.328 0.343 0.000 1.174 89 H CA -1.110 55.139 56.048 0.335 0.000 1.165 89 H CB 1.368 31.292 29.762 0.271 0.000 1.820 89 H HN 0.218 nan 8.280 nan 0.000 0.558 90 Q N 0.861 120.845 119.800 0.306 0.000 2.327 90 Q HA 0.270 4.610 4.340 0.001 0.000 0.254 90 Q C -0.996 174.974 176.000 -0.051 0.000 0.952 90 Q CA -0.507 55.341 55.803 0.076 0.000 0.884 90 Q CB 0.864 29.655 28.738 0.088 0.000 1.224 90 Q HN 0.577 nan 8.270 nan 0.000 0.422 91 c N 3.806 122.123 118.600 -0.471 0.000 2.273 91 c HA 0.883 5.454 4.570 0.001 0.000 0.328 91 c C 0.036 173.933 174.090 -0.322 0.000 1.275 91 c CA 1.025 56.970 56.329 -0.640 0.000 1.704 91 c CB -0.676 40.937 42.510 -1.495 0.000 2.326 91 c HN 0.985 nan 8.230 nan 0.000 0.517 92 G N 3.691 112.399 108.800 -0.154 0.000 2.697 92 G HA2 0.473 4.433 3.960 0.001 0.000 0.684 92 G HA3 0.473 4.433 3.960 0.001 0.000 0.684 92 G C 0.416 175.289 174.900 -0.044 0.000 1.274 92 G CA 0.281 45.321 45.100 -0.100 0.000 0.806 92 G HN 2.281 nan 8.290 nan 0.000 0.644 93 G N 0.708 109.490 108.800 -0.029 0.000 2.317 93 G HA2 -0.241 3.720 3.960 0.001 0.000 0.227 93 G HA3 -0.241 3.720 3.960 0.001 0.000 0.227 93 G C 0.519 175.421 174.900 0.004 0.000 1.042 93 G CA 0.920 46.012 45.100 -0.013 0.000 0.623 93 G HN 1.365 nan 8.290 nan 0.000 0.509 94 N N 0.067 118.777 118.700 0.016 0.000 2.366 94 N HA 0.426 5.166 4.740 0.001 0.000 0.277 94 N C 0.337 175.870 175.510 0.038 0.000 1.275 94 N CA 0.102 53.172 53.050 0.034 0.000 0.964 94 N CB 0.939 39.454 38.487 0.048 0.000 1.167 94 N HN 0.430 nan 8.380 nan 0.000 0.568 95 V N 0.699 120.645 119.914 0.054 0.000 2.493 95 V HA 0.264 4.384 4.120 0.001 0.000 0.292 95 V C 1.101 177.216 176.094 0.034 0.000 1.016 95 V CA 1.034 63.357 62.300 0.040 0.000 1.097 95 V CB -0.567 31.280 31.823 0.041 0.000 0.947 95 V HN 0.894 nan 8.190 nan 0.000 0.479 96 G N 4.833 113.647 108.800 0.023 0.000 2.221 96 G HA2 -0.205 3.755 3.960 0.001 0.000 0.265 96 G HA3 -0.205 3.755 3.960 0.001 0.000 0.265 96 G C -0.171 174.746 174.900 0.029 0.000 1.041 96 G CA 0.311 45.425 45.100 0.025 0.000 0.807 96 G HN 0.842 nan 8.290 nan 0.000 0.502 97 D N 0.566 120.978 120.400 0.020 0.000 2.453 97 D HA 0.381 5.022 4.640 0.001 0.000 0.223 97 D C 0.027 176.319 176.300 -0.015 0.000 1.183 97 D CA -0.145 53.861 54.000 0.009 0.000 0.933 97 D CB 0.896 41.694 40.800 -0.002 0.000 1.038 97 D HN 0.263 nan 8.370 nan 0.000 0.513 98 D N 1.785 122.181 120.400 -0.006 0.000 2.563 98 D HA 0.237 4.878 4.640 0.001 0.000 0.222 98 D C -0.682 175.591 176.300 -0.045 0.000 1.145 98 D CA -0.256 53.733 54.000 -0.019 0.000 1.001 98 D CB -0.299 40.502 40.800 0.001 0.000 1.049 98 D HN 0.405 nan 8.370 nan 0.000 0.515 99 c N 0.773 119.322 118.600 -0.085 0.000 3.216 99 c HA 0.679 5.249 4.570 0.001 0.000 0.346 99 c C -1.213 172.769 174.090 -0.181 0.000 1.384 99 c CA -1.218 55.022 56.329 -0.148 0.000 1.208 99 c CB 1.176 43.557 42.510 -0.214 0.000 1.483 99 c HN 0.371 nan 8.230 nan 0.000 0.453 100 N N -0.152 118.408 118.700 -0.234 0.000 2.839 100 N HA 0.478 5.218 4.740 0.001 0.000 0.230 100 N C -1.590 173.763 175.510 -0.261 0.000 1.388 100 N CA -0.144 52.779 53.050 -0.212 0.000 0.747 100 N CB 1.100 39.505 38.487 -0.138 0.000 1.411 100 N HN 0.857 nan 8.380 nan 0.000 0.556 101 V N 3.965 123.646 119.914 -0.388 0.000 2.315 101 V HA 0.465 4.586 4.120 0.001 0.000 0.265 101 V C -2.003 173.918 176.094 -0.289 0.000 1.019 101 V CA -1.142 60.924 62.300 -0.391 0.000 0.824 101 V CB 1.009 32.422 31.823 -0.684 0.000 1.072 101 V HN 0.396 nan 8.190 nan 0.000 0.448 102 P HA 0.312 nan 4.420 nan 0.000 0.274 102 P C 0.206 177.473 177.300 -0.054 0.000 1.256 102 P CA -0.249 62.812 63.100 -0.064 0.000 0.795 102 P CB 1.418 33.101 31.700 -0.029 0.000 1.038 103 I N -2.715 117.852 120.570 -0.006 0.000 2.823 103 I HA 0.350 4.521 4.170 0.001 0.000 0.290 103 I C -2.358 173.531 176.117 -0.380 0.000 1.091 103 I CA -2.739 58.446 61.300 -0.192 0.000 1.365 103 I CB -0.780 37.108 38.000 -0.188 0.000 1.427 103 I HN 0.082 nan 8.210 nan 0.000 0.583 104 P HA -0.060 nan 4.420 nan 0.000 0.259 104 P C 0.625 177.504 177.300 -0.703 0.000 1.163 104 P CA 0.388 63.036 63.100 -0.753 0.000 0.760 104 P CB 0.605 31.541 31.700 -1.273 0.000 0.762 105 S N 3.993 119.540 115.700 -0.256 0.000 2.419 105 S HA -0.157 4.314 4.470 0.001 0.000 0.233 105 S C 1.660 176.227 174.600 -0.056 0.000 1.016 105 S CA 0.508 58.706 58.200 -0.005 0.000 0.974 105 S CB -1.091 62.154 63.200 0.074 0.000 0.786 105 S HN 0.701 nan 8.310 nan 0.000 0.492 106 W N 1.708 122.934 121.300 -0.122 0.000 2.465 106 W HA 0.053 4.713 4.660 0.001 0.000 0.268 106 W C 1.230 177.646 176.519 -0.172 0.000 1.242 106 W CA 0.535 57.810 57.345 -0.117 0.000 1.248 106 W CB -0.913 28.469 29.460 -0.131 0.000 1.118 106 W HN 0.168 nan 8.180 nan 0.000 0.587 107 V N 0.847 120.142 119.914 -1.032 0.000 2.427 107 V HA -0.284 3.836 4.120 0.001 0.000 0.248 107 V C 2.092 177.830 176.094 -0.593 0.000 1.051 107 V CA 2.248 63.901 62.300 -1.079 0.000 1.048 107 V CB -1.069 29.812 31.823 -1.571 0.000 0.666 107 V HN 0.203 nan 8.190 nan 0.000 0.456 108 W N 0.109 121.286 121.300 -0.205 0.000 2.425 108 W HA -0.048 4.612 4.660 0.001 0.000 0.277 108 W C 1.904 178.410 176.519 -0.021 0.000 1.231 108 W CA 0.341 57.636 57.345 -0.084 0.000 1.248 108 W CB -0.434 28.980 29.460 -0.076 0.000 1.117 108 W HN 0.242 nan 8.180 nan 0.000 0.568 109 N N 0.355 119.157 118.700 0.170 0.000 2.434 109 N HA -0.066 4.675 4.740 0.001 0.000 0.196 109 N C 1.471 177.047 175.510 0.111 0.000 1.183 109 N CA 0.531 53.666 53.050 0.142 0.000 0.849 109 N CB -0.266 38.304 38.487 0.137 0.000 0.992 109 N HN 0.325 nan 8.380 nan 0.000 0.460 110 Q N 0.452 120.304 119.800 0.085 0.000 2.172 110 Q HA 0.093 4.434 4.340 0.001 0.000 0.200 110 Q C 0.068 176.093 176.000 0.043 0.000 0.964 110 Q CA 1.107 56.949 55.803 0.065 0.000 0.855 110 Q CB 0.435 29.190 28.738 0.027 0.000 0.918 110 Q HN 0.359 nan 8.270 nan 0.000 0.444 111 K N -0.577 119.850 120.400 0.044 0.000 2.502 111 K HA 0.237 4.558 4.320 0.001 0.000 0.257 111 K C 0.374 177.003 176.600 0.049 0.000 0.938 111 K CA -0.054 56.246 56.287 0.022 0.000 0.819 111 K CB 1.938 34.414 32.500 -0.041 0.000 1.333 111 K HN -0.102 nan 8.250 nan 0.000 0.434 112 S N -0.832 114.891 115.700 0.039 0.000 2.524 112 S HA -0.044 4.427 4.470 0.001 0.000 0.216 112 S C 0.487 175.118 174.600 0.051 0.000 0.987 112 S CA 0.133 58.366 58.200 0.055 0.000 0.909 112 S CB -0.387 62.843 63.200 0.049 0.000 0.781 112 S HN 0.691 nan 8.310 nan 0.000 0.521 113 D N 2.325 122.734 120.400 0.016 0.000 2.440 113 D HA 0.211 4.852 4.640 0.001 0.000 0.269 113 D C -0.142 176.126 176.300 -0.054 0.000 1.249 113 D CA -0.455 53.545 54.000 0.000 0.000 1.055 113 D CB 0.078 40.871 40.800 -0.010 0.000 1.104 113 D HN 0.215 nan 8.370 nan 0.000 0.561 114 D N -2.280 118.046 120.400 -0.124 0.000 2.525 114 D HA 0.039 4.679 4.640 0.001 0.000 0.229 114 D C 0.896 176.884 176.300 -0.521 0.000 1.202 114 D CA -0.274 53.476 54.000 -0.417 0.000 0.828 114 D CB -0.355 40.221 40.800 -0.374 0.000 1.008 114 D HN 0.235 nan 8.370 nan 0.000 0.493 115 S N -0.309 115.092 115.700 -0.498 0.000 2.453 115 S HA -0.063 4.407 4.470 0.001 0.000 0.231 115 S C 1.725 176.014 174.600 -0.517 0.000 1.005 115 S CA 0.229 57.932 58.200 -0.829 0.000 0.949 115 S CB -0.493 61.723 63.200 -1.640 0.000 0.774 115 S HN 0.340 nan 8.310 nan 0.000 0.510 116 L N -0.162 120.859 121.223 -0.337 0.000 2.249 116 L HA 0.218 4.558 4.340 0.001 0.000 0.207 116 L C 1.320 178.214 176.870 0.040 0.000 1.090 116 L CA 0.237 55.024 54.840 -0.088 0.000 0.802 116 L CB -0.383 41.767 42.059 0.153 0.000 0.947 116 L HN 0.506 nan 8.230 nan 0.000 0.453 117 Y N -2.380 117.919 120.300 -0.002 0.000 2.679 117 Y HA 0.657 5.208 4.550 0.001 0.000 0.331 117 Y C -0.396 175.345 175.900 -0.266 0.000 1.183 117 Y CA -2.122 55.918 58.100 -0.100 0.000 1.290 117 Y CB 0.013 38.427 38.460 -0.078 0.000 1.489 117 Y HN -0.307 nan 8.280 nan 0.000 0.583 118 F N 0.045 120.260 119.950 0.442 0.000 2.523 118 F HA 0.647 5.175 4.527 0.001 0.000 0.329 118 F C -0.143 175.891 175.800 0.390 0.000 1.061 118 F CA -0.997 57.203 58.000 0.334 0.000 0.967 118 F CB 2.121 41.280 39.000 0.264 0.000 1.218 118 F HN 0.363 nan 8.300 nan 0.000 0.480 119 K N 0.998 121.723 120.400 0.542 0.000 2.553 119 K HA 0.408 4.728 4.320 0.001 0.000 0.250 119 K C -0.798 176.070 176.600 0.448 0.000 0.953 119 K CA -0.500 56.044 56.287 0.428 0.000 0.800 119 K CB 1.650 34.389 32.500 0.399 0.000 1.243 119 K HN 0.783 nan 8.250 nan 0.000 0.435 120 S N 1.984 117.873 115.700 0.315 0.000 2.686 120 S HA 0.179 4.649 4.470 0.001 0.000 0.270 120 S C 0.934 175.533 174.600 -0.002 0.000 1.194 120 S CA -0.300 58.056 58.200 0.260 0.000 0.990 120 S CB 1.043 64.322 63.200 0.131 0.000 1.029 120 S HN 0.711 nan 8.310 nan 0.000 0.560 121 E N 0.429 120.460 120.200 -0.281 0.000 2.118 121 E HA -0.125 4.225 4.350 0.001 0.000 0.195 121 E C 1.528 177.912 176.600 -0.360 0.000 0.992 121 E CA 1.689 57.650 56.400 -0.732 0.000 0.804 121 E CB -0.479 28.989 29.700 -0.387 0.000 0.741 121 E HN 0.897 nan 8.360 nan 0.000 0.458 122 T N -2.883 111.580 114.554 -0.150 0.000 3.235 122 T HA 0.343 4.693 4.350 0.001 0.000 0.251 122 T C 1.276 175.958 174.700 -0.030 0.000 1.060 122 T CA 0.175 62.229 62.100 -0.077 0.000 0.949 122 T CB 0.555 69.401 68.868 -0.037 0.000 1.020 122 T HN 0.277 nan 8.240 nan 0.000 0.564 123 G N 1.046 109.840 108.800 -0.011 0.000 2.148 123 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 123 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 123 G C 0.132 175.072 174.900 0.065 0.000 0.981 123 G CA 0.092 45.221 45.100 0.049 0.000 0.670 123 G HN 0.664 nan 8.290 nan 0.000 0.528 124 T N 1.112 115.704 114.554 0.063 0.000 2.779 124 T HA 0.440 4.790 4.350 0.001 0.000 0.296 124 T C 0.707 175.465 174.700 0.098 0.000 0.938 124 T CA -0.101 62.033 62.100 0.056 0.000 1.119 124 T CB 1.910 70.805 68.868 0.045 0.000 0.891 124 T HN 0.343 nan 8.240 nan 0.000 0.526 125 V N 5.605 125.546 119.914 0.045 0.000 2.498 125 V HA 0.312 4.432 4.120 0.001 0.000 0.279 125 V C 0.535 176.637 176.094 0.014 0.000 1.048 125 V CA -0.714 61.603 62.300 0.028 0.000 0.967 125 V CB 1.152 32.854 31.823 -0.202 0.000 0.988 125 V HN 0.812 nan 8.190 nan 0.000 0.473 126 N N 4.765 123.552 118.700 0.146 0.000 2.296 126 N HA 0.422 5.163 4.740 0.001 0.000 0.294 126 N C -0.648 174.991 175.510 0.214 0.000 1.033 126 N CA -0.624 52.523 53.050 0.161 0.000 0.839 126 N CB 1.940 40.562 38.487 0.225 0.000 1.395 126 N HN 0.833 nan 8.380 nan 0.000 0.479 127 K N 2.257 122.689 120.400 0.052 0.000 3.350 127 K HA 0.176 4.496 4.320 0.001 0.000 0.181 127 K C -0.114 176.611 176.600 0.209 0.000 1.064 127 K CA -0.387 55.907 56.287 0.012 0.000 0.839 127 K CB -0.020 32.029 32.500 -0.751 0.000 0.819 127 K HN 0.592 nan 8.250 nan 0.000 0.523 128 E N 0.364 120.736 120.200 0.287 0.000 2.474 128 E HA 0.046 4.396 4.350 0.001 0.000 0.195 128 E C -0.151 176.675 176.600 0.376 0.000 1.039 128 E CA -0.051 56.511 56.400 0.269 0.000 0.881 128 E CB 0.638 30.433 29.700 0.159 0.000 0.970 128 E HN 0.193 nan 8.360 nan 0.000 0.486 129 T N -0.230 114.618 114.554 0.490 0.000 2.831 129 T HA 0.257 4.607 4.350 0.001 0.000 0.333 129 T C -1.600 173.389 174.700 0.483 0.000 1.684 129 T CA -0.777 61.608 62.100 0.475 0.000 1.049 129 T CB 0.826 69.943 68.868 0.415 0.000 1.518 129 T HN 0.150 nan 8.240 nan 0.000 0.491 130 L N 3.527 124.944 121.223 0.323 0.000 2.416 130 L HA 0.361 4.701 4.340 0.001 0.000 0.272 130 L C 0.988 177.836 176.870 -0.037 0.000 1.161 130 L CA -0.683 54.229 54.840 0.120 0.000 0.845 130 L CB 0.482 42.560 42.059 0.030 0.000 1.119 130 L HN 0.618 nan 8.230 nan 0.000 0.464 131 N N 6.039 124.543 118.700 -0.327 0.000 2.440 131 N HA 0.023 4.763 4.740 0.001 0.000 0.265 131 N C -1.566 173.756 175.510 -0.314 0.000 1.239 131 N CA -1.367 51.302 53.050 -0.635 0.000 0.909 131 N CB 1.183 39.203 38.487 -0.778 0.000 1.066 131 N HN 0.337 nan 8.380 nan 0.000 0.474 132 P HA -0.122 nan 4.420 nan 0.000 0.229 132 P C 1.443 178.634 177.300 -0.181 0.000 1.150 132 P CA 0.734 63.581 63.100 -0.421 0.000 0.765 132 P CB 0.395 31.684 31.700 -0.685 0.000 0.783 133 L N -0.474 120.701 121.223 -0.080 0.000 2.156 133 L HA -0.002 4.338 4.340 0.001 0.000 0.208 133 L C 1.717 178.686 176.870 0.165 0.000 1.095 133 L CA 0.645 55.558 54.840 0.121 0.000 0.770 133 L CB -0.644 41.613 42.059 0.330 0.000 0.914 133 L HN -0.094 nan 8.230 nan 0.000 0.439 134 A N -0.164 122.640 122.820 -0.025 0.000 3.048 134 A HA 0.134 4.454 4.320 0.001 0.000 0.264 134 A C 1.650 179.184 177.584 -0.084 0.000 1.796 134 A CA 0.384 52.356 52.037 -0.109 0.000 1.445 134 A CB -0.428 18.442 19.000 -0.217 0.000 1.074 134 A HN 0.435 nan 8.150 nan 0.000 0.621 135 S N 0.747 116.438 115.700 -0.015 0.000 2.423 135 S HA -0.185 4.285 4.470 0.001 0.000 0.231 135 S C 1.445 176.018 174.600 -0.045 0.000 1.014 135 S CA 1.121 59.303 58.200 -0.030 0.000 0.965 135 S CB -0.267 62.944 63.200 0.018 0.000 0.785 135 S HN 0.757 nan 8.310 nan 0.000 0.495 136 D N 2.056 122.443 120.400 -0.022 0.000 2.097 136 D HA -0.084 4.556 4.640 0.001 0.000 0.197 136 D C 1.992 178.268 176.300 -0.040 0.000 0.984 136 D CA 1.065 55.055 54.000 -0.017 0.000 0.826 136 D CB -0.867 39.937 40.800 0.006 0.000 0.973 136 D HN 0.413 nan 8.370 nan 0.000 0.460 137 V N 1.028 120.903 119.914 -0.064 0.000 2.358 137 V HA -0.156 3.965 4.120 0.001 0.000 0.246 137 V C 2.769 178.801 176.094 -0.103 0.000 1.047 137 V CA 0.999 63.264 62.300 -0.059 0.000 1.035 137 V CB -0.400 31.374 31.823 -0.081 0.000 0.658 137 V HN 0.167 nan 8.190 nan 0.000 0.452 138 I N -0.219 120.222 120.570 -0.215 0.000 2.252 138 I HA -0.245 3.925 4.170 0.001 0.000 0.245 138 I C 2.746 178.652 176.117 -0.353 0.000 1.102 138 I CA 1.690 62.706 61.300 -0.474 0.000 1.385 138 I CB -0.409 37.248 38.000 -0.572 0.000 1.064 138 I HN 0.226 nan 8.210 nan 0.000 0.414 139 R N 1.456 121.845 120.500 -0.185 0.000 2.091 139 R HA -0.245 4.096 4.340 0.001 0.000 0.238 139 R C 2.312 178.575 176.300 -0.060 0.000 1.136 139 R CA 1.868 57.904 56.100 -0.106 0.000 0.959 139 R CB -0.134 30.134 30.300 -0.053 0.000 0.856 139 R HN 0.251 nan 8.270 nan 0.000 0.437 140 K N 0.126 120.510 120.400 -0.027 0.000 1.967 140 K HA -0.148 4.172 4.320 0.001 0.000 0.212 140 K C 1.877 178.518 176.600 0.069 0.000 1.044 140 K CA 1.644 57.949 56.287 0.030 0.000 0.942 140 K CB -0.037 32.496 32.500 0.056 0.000 0.726 140 K HN 0.093 nan 8.250 nan 0.000 0.440 141 E N 0.126 120.393 120.200 0.112 0.000 2.058 141 E HA -0.203 4.148 4.350 0.001 0.000 0.194 141 E C 2.180 178.816 176.600 0.060 0.000 0.997 141 E CA 1.373 57.904 56.400 0.218 0.000 0.801 141 E CB -0.497 29.437 29.700 0.391 0.000 0.746 141 E HN 0.437 nan 8.360 nan 0.000 0.450 142 Y N 0.789 120.854 120.300 -0.391 0.000 2.242 142 Y HA 0.002 4.552 4.550 0.001 0.000 0.291 142 Y C 2.577 177.994 175.900 -0.804 0.000 1.137 142 Y CA 0.784 58.415 58.100 -0.782 0.000 1.181 142 Y CB -1.130 36.858 38.460 -0.785 0.000 0.989 142 Y HN 0.091 nan 8.280 nan 0.000 0.527 143 G N -0.277 108.390 108.800 -0.221 0.000 2.421 143 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 143 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 143 G C 1.561 176.435 174.900 -0.043 0.000 1.171 143 G CA 0.955 45.985 45.100 -0.118 0.000 0.775 143 G HN 0.401 nan 8.290 nan 0.000 0.543 144 E N -0.379 119.844 120.200 0.038 0.000 2.077 144 E HA -0.085 4.265 4.350 0.001 0.000 0.193 144 E C 2.392 179.102 176.600 0.183 0.000 0.989 144 E CA 0.714 57.213 56.400 0.165 0.000 0.800 144 E CB -0.180 29.695 29.700 0.292 0.000 0.746 144 E HN 0.313 nan 8.360 nan 0.000 0.452 145 L N 0.412 121.719 121.223 0.140 0.000 2.017 145 L HA -0.200 4.141 4.340 0.001 0.000 0.208 145 L C 2.013 178.968 176.870 0.142 0.000 1.073 145 L CA 1.736 56.652 54.840 0.127 0.000 0.745 145 L CB -0.627 41.391 42.059 -0.068 0.000 0.894 145 L HN 0.237 nan 8.230 nan 0.000 0.432 146 Y N -0.909 119.369 120.300 -0.037 0.000 2.165 146 Y HA -0.299 4.251 4.550 0.001 0.000 0.286 146 Y C 2.448 178.243 175.900 -0.174 0.000 1.155 146 Y CA 1.138 59.177 58.100 -0.101 0.000 1.164 146 Y CB -0.611 37.675 38.460 -0.288 0.000 0.978 146 Y HN 0.246 nan 8.280 nan 0.000 0.513 147 T N -0.099 114.463 114.554 0.013 0.000 2.777 147 T HA -0.164 4.187 4.350 0.001 0.000 0.266 147 T C 2.104 176.772 174.700 -0.054 0.000 1.040 147 T CA 1.079 63.154 62.100 -0.042 0.000 1.141 147 T CB -0.443 68.417 68.868 -0.013 0.000 0.868 147 T HN 0.450 nan 8.240 nan 0.000 0.444 148 A N 0.840 123.597 122.820 -0.104 0.000 1.930 148 A HA 0.022 4.343 4.320 0.001 0.000 0.217 148 A C 2.001 179.247 177.584 -0.564 0.000 1.175 148 A CA 1.114 52.977 52.037 -0.290 0.000 0.627 148 A CB -0.911 17.685 19.000 -0.674 0.000 0.815 148 A HN 0.473 nan 8.150 nan 0.000 0.443 149 F N 0.938 120.568 119.950 -0.533 0.000 2.134 149 F HA -0.044 4.483 4.527 0.001 0.000 0.299 149 F C 2.531 178.180 175.800 -0.250 0.000 1.097 149 F CA 1.169 58.798 58.000 -0.619 0.000 1.264 149 F CB -0.364 38.587 39.000 -0.083 0.000 1.001 149 F HN 0.249 nan 8.300 nan 0.000 0.479 150 A N 0.397 123.328 122.820 0.185 0.000 1.908 150 A HA -0.116 4.204 4.320 0.001 0.000 0.218 150 A C 2.400 180.074 177.584 0.150 0.000 1.181 150 A CA 1.899 54.187 52.037 0.419 0.000 0.627 150 A CB -1.593 17.695 19.000 0.480 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.445 151 A N -0.322 122.464 122.820 -0.058 0.000 1.933 151 A HA 0.173 4.493 4.320 0.001 0.000 0.218 151 A C 2.455 179.935 177.584 -0.174 0.000 1.175 151 A CA 2.042 54.015 52.037 -0.107 0.000 0.628 151 A CB -0.881 18.056 19.000 -0.105 0.000 0.814 151 A HN 1.063 nan 8.150 nan 0.000 0.444 152 A N -1.367 121.229 122.820 -0.374 0.000 1.968 152 A HA 0.034 4.354 4.320 0.001 0.000 0.217 152 A C 1.920 179.359 177.584 -0.241 0.000 1.169 152 A CA 1.633 53.432 52.037 -0.397 0.000 0.638 152 A CB -0.285 18.199 19.000 -0.859 0.000 0.812 152 A HN 0.407 nan 8.150 nan 0.000 0.446 153 M N -0.791 118.650 119.600 -0.265 0.000 2.428 153 M HA 0.144 4.624 4.480 0.001 0.000 0.239 153 M C 1.576 178.025 176.300 0.248 0.000 1.121 153 M CA 0.461 55.764 55.300 0.005 0.000 1.019 153 M CB -0.799 31.634 32.600 -0.278 0.000 1.485 153 M HN 0.511 nan 8.290 nan 0.000 0.484 154 K N 1.585 122.028 120.400 0.071 0.000 2.059 154 K HA -0.185 4.136 4.320 0.001 0.000 0.212 154 K C -0.983 175.505 176.600 -0.185 0.000 1.050 154 K CA 1.806 57.995 56.287 -0.162 0.000 0.927 154 K CB -0.772 31.614 32.500 -0.190 0.000 0.714 154 K HN 0.145 nan 8.250 nan 0.000 0.447 155 P HA -0.112 nan 4.420 nan 0.000 0.225 155 P C -0.086 176.869 177.300 -0.575 0.000 1.148 155 P CA 1.117 63.940 63.100 -0.462 0.000 0.779 155 P CB 0.071 31.378 31.700 -0.655 0.000 0.780 156 Y N -1.199 119.087 120.300 -0.025 0.000 2.571 156 Y HA 0.246 4.796 4.550 0.001 0.000 0.275 156 Y C 2.040 177.985 175.900 0.075 0.000 1.179 156 Y CA -0.402 57.704 58.100 0.010 0.000 1.242 156 Y CB -0.362 38.099 38.460 0.001 0.000 1.126 156 Y HN -0.133 nan 8.280 nan 0.000 0.524 157 K N 1.610 122.097 120.400 0.144 0.000 2.127 157 K HA -0.262 4.058 4.320 0.001 0.000 0.208 157 K C 1.323 178.007 176.600 0.141 0.000 1.047 157 K CA 2.318 58.706 56.287 0.168 0.000 0.927 157 K CB -0.228 32.207 32.500 -0.109 0.000 0.716 157 K HN 0.551 nan 8.250 nan 0.000 0.450 158 D N 0.469 120.910 120.400 0.069 0.000 2.265 158 D HA -0.133 4.507 4.640 0.001 0.000 0.208 158 D C 1.644 177.986 176.300 0.069 0.000 0.977 158 D CA 1.485 55.517 54.000 0.053 0.000 0.871 158 D CB -0.078 40.732 40.800 0.017 0.000 0.925 158 D HN 0.343 nan 8.370 nan 0.000 0.485 159 V N -2.157 117.818 119.914 0.102 0.000 3.578 159 V HA 0.303 4.423 4.120 0.001 0.000 0.290 159 V C 0.890 177.029 176.094 0.075 0.000 1.376 159 V CA -0.566 61.779 62.300 0.075 0.000 1.083 159 V CB -0.378 31.497 31.823 0.086 0.000 0.911 159 V HN -0.040 nan 8.190 nan 0.000 0.433 160 I N 1.863 122.497 120.570 0.106 0.000 2.301 160 I HA 0.512 4.682 4.170 0.001 0.000 0.292 160 I C 1.449 177.591 176.117 0.041 0.000 1.046 160 I CA 0.202 61.538 61.300 0.060 0.000 1.282 160 I CB 1.515 39.544 38.000 0.049 0.000 1.409 160 I HN 0.218 nan 8.210 nan 0.000 0.484 161 A N 6.599 129.424 122.820 0.009 0.000 1.984 161 A HA 0.105 4.425 4.320 0.001 0.000 0.214 161 A C 0.892 178.450 177.584 -0.043 0.000 1.173 161 A CA 0.893 52.958 52.037 0.046 0.000 0.673 161 A CB 0.300 19.393 19.000 0.156 0.000 0.830 161 A HN 0.713 nan 8.150 nan 0.000 0.453 162 K N -1.182 119.124 120.400 -0.158 0.000 2.607 162 K HA 0.600 4.920 4.320 0.001 0.000 0.287 162 K C -2.267 174.114 176.600 -0.365 0.000 0.996 162 K CA -0.677 55.451 56.287 -0.266 0.000 0.876 162 K CB 1.060 33.357 32.500 -0.338 0.000 1.496 162 K HN 0.115 nan 8.250 nan 0.000 0.415 163 I N 2.722 123.021 120.570 -0.452 0.000 2.466 163 I HA 0.322 4.493 4.170 0.001 0.000 0.289 163 I C -1.218 174.618 176.117 -0.467 0.000 1.026 163 I CA -0.832 60.158 61.300 -0.516 0.000 1.078 163 I CB 1.677 39.205 38.000 -0.786 0.000 1.249 163 I HN 0.546 nan 8.210 nan 0.000 0.429 164 Y N 5.920 126.014 120.300 -0.343 0.000 2.342 164 Y HA 0.550 5.100 4.550 0.001 0.000 0.334 164 Y C -0.087 175.649 175.900 -0.273 0.000 1.067 164 Y CA -0.641 57.306 58.100 -0.255 0.000 1.128 164 Y CB 1.589 39.922 38.460 -0.212 0.000 1.200 164 Y HN 0.293 nan 8.280 nan 0.000 0.464 165 L N 2.184 123.416 121.223 0.015 0.000 2.334 165 L HA 0.463 4.804 4.340 0.001 0.000 0.272 165 L C -0.067 176.827 176.870 0.040 0.000 1.020 165 L CA -0.869 53.944 54.840 -0.046 0.000 0.812 165 L CB 1.797 43.813 42.059 -0.072 0.000 1.264 165 L HN 0.473 nan 8.230 nan 0.000 0.439 166 S N 0.245 115.979 115.700 0.057 0.000 2.422 166 S HA 0.381 4.852 4.470 0.001 0.000 0.308 166 S C 0.828 175.538 174.600 0.183 0.000 1.097 166 S CA -0.390 57.886 58.200 0.128 0.000 1.099 166 S CB 1.139 64.493 63.200 0.258 0.000 0.976 166 S HN 0.791 nan 8.310 nan 0.000 0.471 167 G N 2.971 111.868 108.800 0.162 0.000 2.777 167 G HA2 0.513 4.474 3.960 0.001 0.000 0.211 167 G HA3 0.513 4.474 3.960 0.001 0.000 0.211 167 G C 0.711 175.758 174.900 0.247 0.000 1.149 167 G CA 0.302 45.542 45.100 0.234 0.000 0.785 167 G HN 1.176 nan 8.290 nan 0.000 0.536 168 G N -0.767 108.122 108.800 0.149 0.000 2.512 168 G HA2 0.362 4.323 3.960 0.001 0.000 0.181 168 G HA3 0.362 4.323 3.960 0.001 0.000 0.181 168 G C -3.231 171.669 174.900 0.002 0.000 1.173 168 G CA -0.693 44.465 45.100 0.097 0.000 0.988 168 G HN -0.040 nan 8.290 nan 0.000 0.485 169 P HA 0.385 nan 4.420 nan 0.000 0.264 169 P C 0.585 177.752 177.300 -0.222 0.000 1.193 169 P CA 1.851 64.890 63.100 -0.102 0.000 0.763 169 P CB 1.161 32.765 31.700 -0.159 0.000 0.810 170 A N 3.718 126.351 122.820 -0.311 0.000 2.829 170 A HA -0.096 4.224 4.320 0.001 0.000 0.267 170 A C 1.489 178.726 177.584 -0.578 0.000 1.370 170 A CA 1.425 53.263 52.037 -0.331 0.000 0.900 170 A CB -2.447 16.504 19.000 -0.081 0.000 1.044 170 A HN 1.090 nan 8.150 nan 0.000 0.691 171 G N -2.135 106.071 108.800 -0.990 0.000 2.143 171 G HA2 -0.182 3.779 3.960 0.001 0.000 0.248 171 G HA3 -0.182 3.779 3.960 0.001 0.000 0.248 171 G C -0.298 174.522 174.900 -0.133 0.000 0.991 171 G CA 0.909 45.738 45.100 -0.452 0.000 0.689 171 G HN 1.300 nan 8.290 nan 0.000 0.522 172 E N -0.808 119.337 120.200 -0.093 0.000 2.183 172 E HA 0.554 4.904 4.350 0.001 0.000 0.271 172 E C -0.093 176.565 176.600 0.097 0.000 0.919 172 E CA -1.130 55.298 56.400 0.047 0.000 0.781 172 E CB 2.084 31.829 29.700 0.074 0.000 1.140 172 E HN 0.191 nan 8.360 nan 0.000 0.402 173 L N 5.220 126.564 121.223 0.202 0.000 2.536 173 L HA 0.166 4.507 4.340 0.001 0.000 0.282 173 L C -0.198 176.781 176.870 0.181 0.000 1.147 173 L CA 0.844 55.808 54.840 0.206 0.000 0.936 173 L CB -0.746 41.500 42.059 0.311 0.000 1.279 173 L HN 0.615 nan 8.230 nan 0.000 0.461 174 R N 2.170 122.640 120.500 -0.049 0.000 2.944 174 R HA 0.346 4.686 4.340 0.001 0.000 0.270 174 R C -1.579 174.471 176.300 -0.416 0.000 0.989 174 R CA -1.057 54.910 56.100 -0.222 0.000 0.853 174 R CB 0.420 30.616 30.300 -0.172 0.000 1.430 174 R HN 0.177 nan 8.270 nan 0.000 0.450 175 Y N 0.237 120.320 120.300 -0.361 0.000 2.457 175 Y HA 0.441 4.992 4.550 0.001 0.000 0.333 175 Y C -1.725 173.879 175.900 -0.494 0.000 1.119 175 Y CA -2.290 55.520 58.100 -0.483 0.000 1.143 175 Y CB 1.902 40.130 38.460 -0.387 0.000 1.230 175 Y HN 0.386 nan 8.280 nan 0.000 0.469 176 P HA 0.015 nan 4.420 nan 0.000 0.225 176 P C 0.236 177.386 177.300 -0.249 0.000 1.768 176 P CA 0.218 63.077 63.100 -0.402 0.000 0.943 176 P CB -0.103 31.359 31.700 -0.397 0.000 1.936 177 S N 0.002 115.596 115.700 -0.176 0.000 2.428 177 S HA -0.118 4.353 4.470 0.001 0.000 0.230 177 S C 0.787 175.455 174.600 0.113 0.000 1.014 177 S CA 0.196 58.391 58.200 -0.008 0.000 0.957 177 S CB -1.133 62.084 63.200 0.029 0.000 0.784 177 S HN 0.400 nan 8.310 nan 0.000 0.499 178 Y N 2.382 122.716 120.300 0.058 0.000 2.587 178 Y HA 0.743 5.293 4.550 0.001 0.000 0.328 178 Y C -0.205 175.755 175.900 0.100 0.000 0.980 178 Y CA -0.912 57.270 58.100 0.137 0.000 1.272 178 Y CB 0.310 38.965 38.460 0.325 0.000 1.094 178 Y HN 0.120 nan 8.280 nan 0.000 0.503 179 T N -1.814 112.822 114.554 0.137 0.000 2.903 179 T HA 0.289 4.639 4.350 0.001 0.000 0.299 179 T C 0.881 175.624 174.700 0.072 0.000 1.093 179 T CA -0.201 61.939 62.100 0.067 0.000 1.002 179 T CB 1.619 70.493 68.868 0.009 0.000 1.127 179 T HN 0.668 nan 8.240 nan 0.000 0.488 180 T N -0.134 114.451 114.554 0.051 0.000 2.737 180 T HA -0.109 4.241 4.350 0.001 0.000 0.265 180 T C 2.027 176.740 174.700 0.022 0.000 1.038 180 T CA 1.531 63.652 62.100 0.035 0.000 1.144 180 T CB -1.064 67.817 68.868 0.021 0.000 0.866 180 T HN 0.521 nan 8.240 nan 0.000 0.434 181 S N 1.754 117.462 115.700 0.014 0.000 2.400 181 S HA -0.104 4.366 4.470 0.001 0.000 0.232 181 S C 1.700 176.307 174.600 0.012 0.000 1.025 181 S CA 1.433 59.637 58.200 0.006 0.000 0.993 181 S CB -0.569 62.629 63.200 -0.004 0.000 0.808 181 S HN 0.606 nan 8.310 nan 0.000 0.478 182 D N 0.427 120.841 120.400 0.024 0.000 2.328 182 D HA 0.182 4.823 4.640 0.001 0.000 0.226 182 D C 1.082 177.402 176.300 0.034 0.000 1.066 182 D CA 0.423 54.441 54.000 0.030 0.000 0.861 182 D CB -0.443 40.381 40.800 0.041 0.000 0.912 182 D HN 0.357 nan 8.370 nan 0.000 0.521 183 G N 0.853 109.672 108.800 0.032 0.000 2.323 183 G HA2 -0.282 3.678 3.960 0.001 0.000 0.292 183 G HA3 -0.282 3.678 3.960 0.001 0.000 0.292 183 G C 0.740 175.668 174.900 0.048 0.000 1.040 183 G CA 0.963 46.081 45.100 0.030 0.000 0.942 183 G HN 0.453 nan 8.290 nan 0.000 0.506 184 T N -2.955 111.646 114.554 0.079 0.000 3.275 184 T HA 0.567 4.917 4.350 0.001 0.000 0.298 184 T C 1.253 176.074 174.700 0.201 0.000 0.988 184 T CA 0.680 62.857 62.100 0.127 0.000 0.936 184 T CB 0.921 69.871 68.868 0.137 0.000 1.159 184 T HN 1.298 nan 8.240 nan 0.000 0.519 185 G N 0.867 109.750 108.800 0.138 0.000 2.667 185 G HA2 0.384 4.344 3.960 0.001 0.000 0.250 185 G HA3 0.384 4.344 3.960 0.001 0.000 0.250 185 G C -0.466 174.436 174.900 0.003 0.000 1.212 185 G CA -0.786 44.397 45.100 0.139 0.000 0.874 185 G HN 0.489 nan 8.290 nan 0.000 0.561 186 Y N 1.673 121.743 120.300 -0.383 0.000 2.805 186 Y HA 0.217 4.767 4.550 0.001 0.000 0.337 186 Y C -0.921 174.694 175.900 -0.475 0.000 1.252 186 Y CA -0.882 56.657 58.100 -0.936 0.000 1.515 186 Y CB 1.108 38.754 38.460 -1.356 0.000 1.305 186 Y HN 0.324 nan 8.280 nan 0.000 0.600 187 P HA 0.151 nan 4.420 nan 0.000 0.263 187 P C -0.453 176.651 177.300 -0.327 0.000 1.448 187 P CA -0.003 62.312 63.100 -1.307 0.000 0.983 187 P CB 0.256 31.161 31.700 -1.326 0.000 1.481 188 S N 0.832 116.435 115.700 -0.161 0.000 2.598 188 S HA 0.109 4.580 4.470 0.001 0.000 0.256 188 S C 0.623 175.325 174.600 0.169 0.000 1.350 188 S CA -0.377 57.835 58.200 0.020 0.000 0.984 188 S CB 0.689 63.896 63.200 0.012 0.000 0.930 188 S HN 0.215 nan 8.310 nan 0.000 0.577 189 R N 0.060 120.621 120.500 0.101 0.000 2.539 189 R HA 0.375 4.715 4.340 0.001 0.000 0.275 189 R C 0.316 176.662 176.300 0.077 0.000 1.077 189 R CA -0.192 55.954 56.100 0.076 0.000 1.097 189 R CB 0.050 30.375 30.300 0.042 0.000 1.018 189 R HN 0.709 nan 8.270 nan 0.000 0.483 190 G N 2.685 111.496 108.800 0.019 0.000 2.400 190 G HA2 0.265 4.225 3.960 0.001 0.000 0.301 190 G HA3 0.265 4.225 3.960 0.001 0.000 0.301 190 G C -0.968 173.875 174.900 -0.095 0.000 1.154 190 G CA -0.674 44.432 45.100 0.010 0.000 0.852 190 G HN 0.532 nan 8.290 nan 0.000 0.511 191 K N 0.855 121.230 120.400 -0.040 0.000 2.130 191 K HA 0.325 4.645 4.320 0.001 0.000 0.268 191 K C -0.655 175.925 176.600 -0.033 0.000 0.983 191 K CA -0.402 55.872 56.287 -0.022 0.000 0.893 191 K CB 1.563 34.092 32.500 0.047 0.000 1.066 191 K HN 0.376 nan 8.250 nan 0.000 0.450 192 F N 1.574 121.576 119.950 0.086 0.000 2.553 192 F HA -0.039 4.488 4.527 0.000 0.000 0.356 192 F C 1.336 177.299 175.800 0.271 0.000 1.142 192 F CA 0.322 58.369 58.000 0.079 0.000 1.322 192 F CB 0.515 39.489 39.000 -0.043 0.000 1.126 192 F HN 0.262 nan 8.300 nan 0.000 0.599 193 Q N 2.792 122.827 119.800 0.392 0.000 2.647 193 Q HA 0.420 4.760 4.340 0.001 0.000 0.400 193 Q C -0.315 175.945 176.000 0.432 0.000 0.959 193 Q CA -0.116 55.924 55.803 0.395 0.000 1.079 193 Q CB 1.254 30.136 28.738 0.240 0.000 1.351 193 Q HN 0.681 nan 8.270 nan 0.000 0.411 194 A N 0.260 123.249 122.820 0.280 0.000 2.806 194 A HA 0.361 4.682 4.320 0.001 0.000 0.266 194 A C -0.440 177.007 177.584 -0.228 0.000 0.926 194 A CA -0.269 51.852 52.037 0.141 0.000 1.068 194 A CB 0.043 19.219 19.000 0.293 0.000 1.189 194 A HN 0.316 nan 8.150 nan 0.000 0.481 195 Y N 0.757 121.208 120.300 0.251 0.000 2.607 195 Y HA 0.170 4.720 4.550 0.001 0.000 0.266 195 Y C 1.340 177.345 175.900 0.175 0.000 1.178 195 Y CA 0.209 58.416 58.100 0.179 0.000 1.226 195 Y CB 0.201 38.743 38.460 0.137 0.000 1.144 195 Y HN 0.389 nan 8.280 nan 0.000 0.528 196 T N -2.883 111.822 114.554 0.251 0.000 2.904 196 T HA 0.117 4.467 4.350 0.001 0.000 0.290 196 T C 1.134 175.937 174.700 0.171 0.000 1.018 196 T CA -0.656 61.557 62.100 0.188 0.000 1.075 196 T CB 1.488 70.406 68.868 0.084 0.000 0.986 196 T HN 0.077 nan 8.240 nan 0.000 0.523 197 E N 0.353 120.644 120.200 0.152 0.000 2.153 197 E HA -0.082 4.268 4.350 0.001 0.000 0.194 197 E C 1.428 178.122 176.600 0.157 0.000 0.988 197 E CA 0.834 57.318 56.400 0.140 0.000 0.811 197 E CB -0.416 29.360 29.700 0.125 0.000 0.746 197 E HN 0.782 nan 8.360 nan 0.000 0.466 198 F N 1.529 121.498 119.950 0.031 0.000 2.102 198 F HA -0.164 4.363 4.527 0.001 0.000 0.298 198 F C 2.270 178.134 175.800 0.107 0.000 1.105 198 F CA 1.443 59.468 58.000 0.042 0.000 1.239 198 F CB -0.396 38.597 39.000 -0.012 0.000 0.991 198 F HN -0.005 nan 8.300 nan 0.000 0.474 199 A N 0.302 123.239 122.820 0.194 0.000 1.877 199 A HA -0.222 4.099 4.320 0.001 0.000 0.216 199 A C 2.255 179.914 177.584 0.126 0.000 1.186 199 A CA 1.954 54.139 52.037 0.246 0.000 0.620 199 A CB -0.738 18.468 19.000 0.344 0.000 0.822 199 A HN 0.449 nan 8.150 nan 0.000 0.443 200 K N 0.371 120.813 120.400 0.071 0.000 2.044 200 K HA -0.177 4.143 4.320 0.001 0.000 0.210 200 K C 2.428 179.021 176.600 -0.012 0.000 1.049 200 K CA 1.891 58.197 56.287 0.033 0.000 0.927 200 K CB -0.318 32.219 32.500 0.060 0.000 0.713 200 K HN 0.680 nan 8.250 nan 0.000 0.443 201 S N 0.968 116.639 115.700 -0.048 0.000 2.402 201 S HA -0.079 4.391 4.470 0.001 0.000 0.229 201 S C 1.757 176.281 174.600 -0.127 0.000 1.021 201 S CA 0.775 58.922 58.200 -0.088 0.000 0.974 201 S CB -0.046 63.097 63.200 -0.095 0.000 0.800 201 S HN 0.093 nan 8.310 nan 0.000 0.484 202 K N 1.102 121.409 120.400 -0.154 0.000 2.057 202 K HA 0.108 4.428 4.320 0.001 0.000 0.206 202 K C 1.728 178.317 176.600 -0.018 0.000 1.050 202 K CA 0.935 57.202 56.287 -0.034 0.000 0.935 202 K CB -1.104 31.448 32.500 0.087 0.000 0.715 202 K HN 0.505 nan 8.250 nan 0.000 0.439 203 F N 2.611 122.224 119.950 -0.563 0.000 2.102 203 F HA -0.128 4.399 4.527 0.001 0.000 0.298 203 F C 2.510 178.115 175.800 -0.324 0.000 1.105 203 F CA 1.421 58.744 58.000 -1.129 0.000 1.239 203 F CB -0.390 37.779 39.000 -1.384 0.000 0.991 203 F HN -0.054 nan 8.300 nan 0.000 0.474 204 R N 0.374 120.664 120.500 -0.349 0.000 2.096 204 R HA -0.186 4.154 4.340 0.001 0.000 0.240 204 R C 2.333 178.501 176.300 -0.221 0.000 1.139 204 R CA 2.213 58.131 56.100 -0.303 0.000 0.952 204 R CB -0.602 29.616 30.300 -0.136 0.000 0.854 204 R HN 0.449 nan 8.270 nan 0.000 0.436 205 L N -1.062 120.088 121.223 -0.121 0.000 2.093 205 L HA -0.160 4.180 4.340 0.001 0.000 0.208 205 L C 2.282 179.137 176.870 -0.026 0.000 1.085 205 L CA 1.079 55.881 54.840 -0.063 0.000 0.755 205 L CB -0.501 41.547 42.059 -0.019 0.000 0.904 205 L HN 0.392 nan 8.230 nan 0.000 0.435 206 W N 0.174 121.374 121.300 -0.167 0.000 2.388 206 W HA -0.157 4.503 4.660 0.000 0.000 0.294 206 W C 2.174 178.589 176.519 -0.173 0.000 1.212 206 W CA 1.407 58.699 57.345 -0.088 0.000 1.271 206 W CB -0.181 29.309 29.460 0.051 0.000 1.126 206 W HN -0.208 nan 8.180 nan 0.000 0.535 207 V N 1.143 120.915 119.914 -0.237 0.000 2.244 207 V HA -0.324 3.797 4.120 0.001 0.000 0.244 207 V C 2.373 178.237 176.094 -0.385 0.000 1.042 207 V CA 2.138 64.198 62.300 -0.400 0.000 1.006 207 V CB -1.186 30.403 31.823 -0.390 0.000 0.641 207 V HN 0.192 nan 8.190 nan 0.000 0.446 208 L N 0.341 121.397 121.223 -0.279 0.000 2.127 208 L HA -0.229 4.111 4.340 0.001 0.000 0.211 208 L C 2.331 179.073 176.870 -0.214 0.000 1.089 208 L CA 2.052 56.766 54.840 -0.210 0.000 0.757 208 L CB -0.691 41.273 42.059 -0.158 0.000 0.899 208 L HN 0.467 nan 8.230 nan 0.000 0.434 209 N N 0.176 118.725 118.700 -0.253 0.000 2.216 209 N HA -0.201 4.540 4.740 0.001 0.000 0.183 209 N C 1.851 177.153 175.510 -0.347 0.000 1.017 209 N CA 1.020 53.926 53.050 -0.239 0.000 0.861 209 N CB 0.063 38.437 38.487 -0.188 0.000 0.986 209 N HN 0.150 nan 8.380 nan 0.000 0.428 210 K N -0.884 119.164 120.400 -0.586 0.000 2.025 210 K HA -0.121 4.199 4.320 0.001 0.000 0.207 210 K C 0.924 177.128 176.600 -0.660 0.000 1.049 210 K CA 1.276 57.097 56.287 -0.776 0.000 0.933 210 K CB -0.146 31.583 32.500 -1.286 0.000 0.714 210 K HN 0.360 nan 8.250 nan 0.000 0.438 211 Y N -0.758 119.359 120.300 -0.304 0.000 2.457 211 Y HA 0.164 4.715 4.550 0.001 0.000 0.263 211 Y C 1.595 177.376 175.900 -0.198 0.000 1.164 211 Y CA -0.114 57.838 58.100 -0.247 0.000 1.274 211 Y CB 1.053 39.326 38.460 -0.312 0.000 1.097 211 Y HN 0.429 nan 8.280 nan 0.000 0.523 212 G N 0.719 109.469 108.800 -0.083 0.000 3.639 212 G HA2 -0.378 3.582 3.960 0.001 0.000 0.224 212 G HA3 -0.378 3.582 3.960 0.001 0.000 0.224 212 G C 0.451 175.307 174.900 -0.074 0.000 1.339 212 G CA 0.621 45.676 45.100 -0.075 0.000 0.933 212 G HN 0.514 nan 8.290 nan 0.000 0.568 213 S N -0.607 115.051 115.700 -0.070 0.000 2.599 213 S HA 0.740 5.210 4.470 0.001 0.000 0.294 213 S C 0.896 175.422 174.600 -0.124 0.000 1.094 213 S CA 0.120 58.267 58.200 -0.087 0.000 0.931 213 S CB 2.273 65.429 63.200 -0.073 0.000 1.093 213 S HN 0.842 nan 8.310 nan 0.000 0.488 214 L N 1.201 122.350 121.223 -0.125 0.000 2.187 214 L HA -0.134 4.206 4.340 0.001 0.000 0.213 214 L C 2.318 179.090 176.870 -0.162 0.000 1.100 214 L CA 1.654 56.403 54.840 -0.152 0.000 0.765 214 L CB -0.510 41.483 42.059 -0.109 0.000 0.904 214 L HN 0.907 nan 8.230 nan 0.000 0.437 215 N N -0.142 118.482 118.700 -0.127 0.000 2.058 215 N HA -0.227 4.513 4.740 0.001 0.000 0.191 215 N C 1.737 177.149 175.510 -0.163 0.000 1.037 215 N CA 1.592 54.571 53.050 -0.119 0.000 0.848 215 N CB 0.022 38.458 38.487 -0.085 0.000 1.021 215 N HN 0.200 nan 8.380 nan 0.000 0.422 216 E N 0.040 120.138 120.200 -0.170 0.000 2.110 216 E HA -0.100 4.250 4.350 0.001 0.000 0.193 216 E C 2.159 178.480 176.600 -0.465 0.000 0.988 216 E CA 0.591 56.855 56.400 -0.227 0.000 0.804 216 E CB -0.506 29.122 29.700 -0.120 0.000 0.745 216 E HN 0.257 nan 8.360 nan 0.000 0.458 217 V N 2.443 122.065 119.914 -0.487 0.000 2.261 217 V HA -0.260 3.860 4.120 0.001 0.000 0.246 217 V C 2.032 177.713 176.094 -0.687 0.000 1.047 217 V CA 1.867 63.675 62.300 -0.820 0.000 1.015 217 V CB -0.584 30.827 31.823 -0.687 0.000 0.642 217 V HN 0.198 nan 8.190 nan 0.000 0.446 218 N N 0.036 118.520 118.700 -0.361 0.000 2.223 218 N HA -0.146 4.595 4.740 0.001 0.000 0.185 218 N C 1.799 177.231 175.510 -0.131 0.000 1.016 218 N CA 1.280 54.230 53.050 -0.166 0.000 0.863 218 N CB -0.253 38.171 38.487 -0.105 0.000 0.983 218 N HN 0.542 nan 8.380 nan 0.000 0.429 219 K N 0.654 120.939 120.400 -0.193 0.000 1.985 219 K HA 0.011 4.332 4.320 0.001 0.000 0.210 219 K C 2.101 178.618 176.600 -0.137 0.000 1.047 219 K CA 1.319 57.520 56.287 -0.143 0.000 0.932 219 K CB -0.219 32.191 32.500 -0.151 0.000 0.716 219 K HN 0.096 nan 8.250 nan 0.000 0.439 220 A N 0.712 123.358 122.820 -0.291 0.000 1.908 220 A HA -0.167 4.154 4.320 0.001 0.000 0.218 220 A C 1.520 179.163 177.584 0.099 0.000 1.181 220 A CA 1.336 53.239 52.037 -0.224 0.000 0.627 220 A CB -0.682 17.895 19.000 -0.705 0.000 0.818 220 A HN 0.421 nan 8.150 nan 0.000 0.445 221 W N -1.120 120.093 121.300 -0.145 0.000 3.003 221 W HA 0.355 5.016 4.660 0.001 0.000 0.257 221 W C 1.633 178.140 176.519 -0.021 0.000 1.308 221 W CA 0.085 57.419 57.345 -0.018 0.000 1.529 221 W CB -1.075 28.407 29.460 0.037 0.000 1.115 221 W HN 0.602 nan 8.180 nan 0.000 0.659 222 G N 1.355 110.246 108.800 0.153 0.000 2.225 222 G HA2 -0.293 3.668 3.960 0.001 0.000 0.267 222 G HA3 -0.293 3.668 3.960 0.001 0.000 0.267 222 G C 0.429 175.377 174.900 0.080 0.000 1.024 222 G CA 0.845 45.992 45.100 0.078 0.000 0.784 222 G HN 0.276 nan 8.290 nan 0.000 0.507 223 T N -2.939 111.684 114.554 0.115 0.000 2.923 223 T HA 0.752 5.103 4.350 0.001 0.000 0.281 223 T C 0.129 174.854 174.700 0.042 0.000 0.995 223 T CA -0.763 61.395 62.100 0.097 0.000 0.985 223 T CB 2.111 71.094 68.868 0.192 0.000 1.114 223 T HN -0.006 nan 8.240 nan 0.000 0.548 224 K N 1.743 122.160 120.400 0.028 0.000 3.163 224 K HA 0.350 4.670 4.320 0.001 0.000 0.186 224 K C -0.527 176.077 176.600 0.006 0.000 1.111 224 K CA -0.289 56.002 56.287 0.006 0.000 0.918 224 K CB 0.112 32.612 32.500 0.000 0.000 1.059 224 K HN 0.593 nan 8.250 nan 0.000 0.558 225 L N 2.657 123.887 121.223 0.012 0.000 2.410 225 L HA 0.107 4.448 4.340 0.001 0.000 0.273 225 L C 2.006 178.869 176.870 -0.010 0.000 1.152 225 L CA -0.318 54.529 54.840 0.010 0.000 0.855 225 L CB 0.391 42.463 42.059 0.021 0.000 1.129 225 L HN 0.247 nan 8.230 nan 0.000 0.463 226 I N -0.166 120.400 120.570 -0.006 0.000 2.480 226 I HA 0.028 4.199 4.170 0.001 0.000 0.251 226 I C 0.898 177.005 176.117 -0.017 0.000 1.124 226 I CA 0.742 62.035 61.300 -0.012 0.000 1.444 226 I CB -0.665 37.331 38.000 -0.007 0.000 1.098 226 I HN 0.622 nan 8.210 nan 0.000 0.428 227 S N -0.046 115.646 115.700 -0.013 0.000 2.651 227 S HA 0.437 4.907 4.470 0.001 0.000 0.279 227 S C 0.297 174.884 174.600 -0.021 0.000 1.148 227 S CA -0.677 57.512 58.200 -0.018 0.000 0.837 227 S CB 2.212 65.406 63.200 -0.010 0.000 1.138 227 S HN 0.239 nan 8.310 nan 0.000 0.478 228 E N 0.107 120.288 120.200 -0.031 0.000 2.150 228 E HA -0.040 4.311 4.350 0.001 0.000 0.193 228 E C 1.142 177.732 176.600 -0.017 0.000 0.985 228 E CA 0.650 57.025 56.400 -0.041 0.000 0.814 228 E CB -0.286 29.382 29.700 -0.055 0.000 0.752 228 E HN 0.391 nan 8.360 nan 0.000 0.466 229 L N 0.374 121.595 121.223 -0.004 0.000 2.450 229 L HA -0.064 4.276 4.340 0.001 0.000 0.224 229 L C 2.159 179.047 176.870 0.030 0.000 1.149 229 L CA 1.086 55.933 54.840 0.013 0.000 0.816 229 L CB -1.299 40.768 42.059 0.013 0.000 0.932 229 L HN 0.105 nan 8.230 nan 0.000 0.449 230 A N -0.542 122.296 122.820 0.030 0.000 2.072 230 A HA 0.056 4.376 4.320 0.001 0.000 0.216 230 A C 1.337 178.975 177.584 0.090 0.000 1.156 230 A CA -0.105 51.960 52.037 0.047 0.000 0.701 230 A CB -0.248 18.773 19.000 0.036 0.000 0.816 230 A HN 0.275 nan 8.150 nan 0.000 0.458 231 I N 1.725 122.354 120.570 0.098 0.000 2.576 231 I HA 0.130 4.300 4.170 0.001 0.000 0.288 231 I C -0.561 175.680 176.117 0.207 0.000 1.126 231 I CA 0.657 62.068 61.300 0.185 0.000 1.362 231 I CB -0.259 37.771 38.000 0.050 0.000 1.419 231 I HN 0.212 nan 8.210 nan 0.000 0.533 232 L N 8.080 129.481 121.223 0.296 0.000 2.409 232 L HA 0.593 4.933 4.340 0.001 0.000 0.255 232 L C -2.339 174.670 176.870 0.232 0.000 1.027 232 L CA -1.907 53.080 54.840 0.244 0.000 0.834 232 L CB 2.515 44.645 42.059 0.118 0.000 1.426 232 L HN 0.301 nan 8.230 nan 0.000 0.411 233 P HA 0.207 nan 4.420 nan 0.000 0.273 233 P C -2.698 174.368 177.300 -0.389 0.000 1.250 233 P CA -1.474 61.279 63.100 -0.579 0.000 0.793 233 P CB -0.556 30.680 31.700 -0.773 0.000 1.011 234 P HA 0.031 nan 4.420 nan 0.000 0.260 234 P C 0.730 177.955 177.300 -0.125 0.000 1.185 234 P CA 0.696 63.545 63.100 -0.419 0.000 0.763 234 P CB -0.132 31.081 31.700 -0.812 0.000 0.776 235 S N 0.948 116.605 115.700 -0.071 0.000 2.428 235 S HA -0.066 4.404 4.470 0.001 0.000 0.230 235 S C 0.728 175.301 174.600 -0.044 0.000 1.014 235 S CA 1.003 59.182 58.200 -0.035 0.000 0.957 235 S CB -0.155 63.026 63.200 -0.031 0.000 0.784 235 S HN 0.546 nan 8.310 nan 0.000 0.499 236 D N 0.018 120.409 120.400 -0.016 0.000 2.440 236 D HA 0.375 5.015 4.640 0.001 0.000 0.252 236 D C 0.892 177.251 176.300 0.099 0.000 1.180 236 D CA -0.212 53.804 54.000 0.027 0.000 0.894 236 D CB 1.357 42.178 40.800 0.035 0.000 1.111 236 D HN 0.155 nan 8.370 nan 0.000 0.544 237 G N 2.914 111.790 108.800 0.125 0.000 2.418 237 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 237 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 237 G C 1.162 176.249 174.900 0.312 0.000 1.158 237 G CA 0.729 46.005 45.100 0.292 0.000 0.771 237 G HN 0.571 nan 8.290 nan 0.000 0.545 238 E N -0.309 120.001 120.200 0.182 0.000 2.031 238 E HA -0.220 4.131 4.350 0.001 0.000 0.193 238 E C 2.433 179.124 176.600 0.152 0.000 0.994 238 E CA 1.212 57.697 56.400 0.143 0.000 0.800 238 E CB -0.212 29.541 29.700 0.088 0.000 0.752 238 E HN 0.437 nan 8.360 nan 0.000 0.447 239 Q N 0.115 119.997 119.800 0.136 0.000 2.135 239 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 239 Q C 2.028 178.122 176.000 0.156 0.000 0.981 239 Q CA 1.502 57.373 55.803 0.113 0.000 0.856 239 Q CB -0.403 28.383 28.738 0.079 0.000 0.902 239 Q HN 0.397 nan 8.270 nan 0.000 0.425 240 F N 0.735 120.737 119.950 0.086 0.000 2.171 240 F HA -0.134 4.394 4.527 0.001 0.000 0.300 240 F C 1.947 177.897 175.800 0.250 0.000 1.090 240 F CA 1.129 59.202 58.000 0.121 0.000 1.293 240 F CB -0.083 38.940 39.000 0.038 0.000 1.013 240 F HN 0.047 nan 8.300 nan 0.000 0.486 241 L N -0.639 120.768 121.223 0.306 0.000 2.313 241 L HA -0.144 4.196 4.340 0.001 0.000 0.214 241 L C 2.308 179.245 176.870 0.111 0.000 1.119 241 L CA 0.650 55.580 54.840 0.150 0.000 0.809 241 L CB -0.449 41.695 42.059 0.141 0.000 0.933 241 L HN 0.227 nan 8.230 nan 0.000 0.449 242 M N 0.109 119.797 119.600 0.147 0.000 2.193 242 M HA -0.100 4.381 4.480 0.001 0.000 0.265 242 M C 1.379 177.790 176.300 0.185 0.000 1.071 242 M CA 2.016 57.395 55.300 0.132 0.000 1.140 242 M CB -0.111 32.533 32.600 0.074 0.000 1.369 242 M HN 0.466 nan 8.290 nan 0.000 0.423 243 N N -2.500 116.252 118.700 0.087 0.000 1.963 243 N HA 0.073 4.813 4.740 0.001 0.000 0.244 243 N C 1.427 176.754 175.510 -0.306 0.000 1.288 243 N CA 0.403 53.374 53.050 -0.130 0.000 0.800 243 N CB -0.815 37.612 38.487 -0.101 0.000 1.293 243 N HN 0.092 nan 8.380 nan 0.000 0.483 244 G N 1.040 109.713 108.800 -0.213 0.000 2.503 244 G HA2 -0.361 3.599 3.960 0.001 0.000 0.221 244 G HA3 -0.361 3.599 3.960 0.001 0.000 0.221 244 G C 1.288 175.808 174.900 -0.633 0.000 1.131 244 G CA 1.412 46.327 45.100 -0.309 0.000 0.756 244 G HN 0.623 nan 8.290 nan 0.000 0.572 245 Y N 0.012 119.690 120.300 -1.037 0.000 2.403 245 Y HA 0.135 4.685 4.550 0.000 0.000 0.291 245 Y C 2.175 177.886 175.900 -0.315 0.000 1.143 245 Y CA 0.614 58.181 58.100 -0.887 0.000 1.257 245 Y CB -0.399 37.696 38.460 -0.609 0.000 0.984 245 Y HN 0.132 nan 8.280 nan 0.000 0.550 246 L N 0.883 121.600 121.223 -0.844 0.000 2.313 246 L HA -0.028 4.312 4.340 0.001 0.000 0.214 246 L C 1.570 178.293 176.870 -0.245 0.000 1.119 246 L CA 0.430 54.929 54.840 -0.568 0.000 0.809 246 L CB -0.558 41.132 42.059 -0.615 0.000 0.933 246 L HN 0.356 nan 8.230 nan 0.000 0.449 247 S N -0.753 114.833 115.700 -0.189 0.000 2.600 247 S HA -0.000 4.470 4.470 0.001 0.000 0.265 247 S C 0.959 175.558 174.600 -0.002 0.000 1.325 247 S CA -0.542 57.617 58.200 -0.068 0.000 1.002 247 S CB 1.002 64.179 63.200 -0.037 0.000 0.921 247 S HN 0.120 nan 8.310 nan 0.000 0.554 248 M N 1.216 120.843 119.600 0.045 0.000 2.202 248 M HA -0.054 4.426 4.480 0.001 0.000 0.262 248 M C 1.637 177.971 176.300 0.055 0.000 1.063 248 M CA 1.621 56.997 55.300 0.127 0.000 1.097 248 M CB -1.344 31.399 32.600 0.238 0.000 1.382 248 M HN 0.894 nan 8.290 nan 0.000 0.413 249 Y N -0.272 119.798 120.300 -0.384 0.000 2.181 249 Y HA 0.013 4.563 4.550 0.000 0.000 0.288 249 Y C 2.019 177.844 175.900 -0.124 0.000 1.146 249 Y CA 1.988 59.609 58.100 -0.799 0.000 1.164 249 Y CB -0.954 36.874 38.460 -1.053 0.000 0.982 249 Y HN 0.236 nan 8.280 nan 0.000 0.515 250 G N 0.610 109.434 108.800 0.039 0.000 2.418 250 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 250 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 250 G C 1.628 176.646 174.900 0.197 0.000 1.158 250 G CA 1.055 46.276 45.100 0.203 0.000 0.771 250 G HN 0.420 nan 8.290 nan 0.000 0.545 251 K N 0.269 120.750 120.400 0.135 0.000 2.057 251 K HA -0.074 4.247 4.320 0.001 0.000 0.207 251 K C 2.113 178.860 176.600 0.245 0.000 1.049 251 K CA 1.337 57.732 56.287 0.179 0.000 0.931 251 K CB -0.139 32.459 32.500 0.164 0.000 0.714 251 K HN 0.135 nan 8.250 nan 0.000 0.440 252 D N 0.148 120.732 120.400 0.307 0.000 2.097 252 D HA -0.159 4.482 4.640 0.001 0.000 0.197 252 D C 1.794 178.389 176.300 0.491 0.000 0.984 252 D CA 0.984 55.323 54.000 0.565 0.000 0.826 252 D CB -0.349 40.931 40.800 0.801 0.000 0.973 252 D HN 0.152 nan 8.370 nan 0.000 0.460 253 Y N 1.527 121.840 120.300 0.021 0.000 2.128 253 Y HA -0.163 4.388 4.550 0.001 0.000 0.284 253 Y C 2.146 177.981 175.900 -0.107 0.000 1.154 253 Y CA 1.404 59.308 58.100 -0.327 0.000 1.149 253 Y CB -0.496 37.397 38.460 -0.945 0.000 0.976 253 Y HN -0.082 nan 8.280 nan 0.000 0.505 254 L N 0.127 121.316 121.223 -0.057 0.000 2.201 254 L HA -0.178 4.163 4.340 0.001 0.000 0.212 254 L C 2.519 179.388 176.870 -0.003 0.000 1.105 254 L CA 1.706 56.533 54.840 -0.021 0.000 0.775 254 L CB -0.538 41.637 42.059 0.193 0.000 0.913 254 L HN 0.333 nan 8.230 nan 0.000 0.440 255 E N -0.292 119.936 120.200 0.046 0.000 2.107 255 E HA -0.253 4.097 4.350 0.001 0.000 0.191 255 E C 2.077 178.583 176.600 -0.156 0.000 0.982 255 E CA 1.125 57.556 56.400 0.052 0.000 0.809 255 E CB -0.116 29.733 29.700 0.249 0.000 0.756 255 E HN 0.498 nan 8.360 nan 0.000 0.459 256 W N 0.146 121.054 121.300 -0.655 0.000 2.408 256 W HA -0.215 4.445 4.660 0.000 0.000 0.311 256 W C 1.909 178.144 176.519 -0.473 0.000 1.190 256 W CA 1.559 58.325 57.345 -0.967 0.000 1.321 256 W CB -0.748 28.055 29.460 -1.095 0.000 1.143 256 W HN 0.119 nan 8.180 nan 0.000 0.501 257 Y N 1.544 121.439 120.300 -0.676 0.000 2.081 257 Y HA -0.373 4.177 4.550 0.001 0.000 0.280 257 Y C 2.849 178.518 175.900 -0.385 0.000 1.163 257 Y CA 3.055 60.693 58.100 -0.771 0.000 1.135 257 Y CB -1.106 36.919 38.460 -0.724 0.000 0.970 257 Y HN 0.221 nan 8.280 nan 0.000 0.498 258 Q N -0.783 118.944 119.800 -0.121 0.000 2.172 258 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 258 Q C 2.350 178.291 176.000 -0.099 0.000 0.964 258 Q CA 1.114 56.890 55.803 -0.045 0.000 0.855 258 Q CB -0.498 28.288 28.738 0.079 0.000 0.918 258 Q HN 0.592 nan 8.270 nan 0.000 0.444 259 G N 1.382 110.079 108.800 -0.171 0.000 2.450 259 G HA2 -0.214 3.746 3.960 0.001 0.000 0.220 259 G HA3 -0.214 3.746 3.960 0.001 0.000 0.220 259 G C 1.333 176.099 174.900 -0.223 0.000 1.130 259 G CA 0.698 45.707 45.100 -0.151 0.000 0.760 259 G HN 0.324 nan 8.290 nan 0.000 0.557 260 I N 0.884 121.215 120.570 -0.398 0.000 2.226 260 I HA -0.082 4.089 4.170 0.001 0.000 0.245 260 I C 2.775 178.754 176.117 -0.230 0.000 1.100 260 I CA 0.789 61.870 61.300 -0.365 0.000 1.374 260 I CB -1.142 36.556 38.000 -0.505 0.000 1.057 260 I HN 0.186 nan 8.210 nan 0.000 0.413 261 L N 0.104 121.191 121.223 -0.226 0.000 2.156 261 L HA -0.141 4.200 4.340 0.001 0.000 0.208 261 L C 2.420 179.288 176.870 -0.003 0.000 1.095 261 L CA 1.066 55.830 54.840 -0.126 0.000 0.770 261 L CB -0.537 41.455 42.059 -0.112 0.000 0.914 261 L HN 0.263 nan 8.230 nan 0.000 0.439 262 E N 0.067 120.257 120.200 -0.017 0.000 2.107 262 E HA -0.147 4.203 4.350 0.001 0.000 0.191 262 E C 1.808 178.394 176.600 -0.022 0.000 0.982 262 E CA 0.773 57.170 56.400 -0.006 0.000 0.809 262 E CB -0.015 29.676 29.700 -0.015 0.000 0.756 262 E HN 0.451 nan 8.360 nan 0.000 0.459 263 N N 0.302 118.990 118.700 -0.020 0.000 2.216 263 N HA -0.144 4.597 4.740 0.001 0.000 0.183 263 N C 1.672 177.192 175.510 0.015 0.000 1.017 263 N CA 0.936 53.983 53.050 -0.005 0.000 0.861 263 N CB -0.387 38.097 38.487 -0.005 0.000 0.986 263 N HN 0.228 nan 8.380 nan 0.000 0.428 264 H N 0.856 119.869 119.070 -0.096 0.000 2.290 264 H HA -0.021 4.535 4.556 0.001 0.000 0.298 264 H C 1.582 176.859 175.328 -0.085 0.000 1.087 264 H CA 2.161 58.152 56.048 -0.095 0.000 1.291 264 H CB -0.481 29.214 29.762 -0.111 0.000 1.369 264 H HN 0.062 nan 8.280 nan 0.000 0.492 265 T N 0.638 115.120 114.554 -0.121 0.000 2.759 265 T HA -0.147 4.203 4.350 0.001 0.000 0.269 265 T C 1.909 176.480 174.700 -0.214 0.000 1.042 265 T CA 1.841 63.783 62.100 -0.263 0.000 1.140 265 T CB -0.090 68.576 68.868 -0.336 0.000 0.864 265 T HN 0.394 nan 8.240 nan 0.000 0.455 266 K N 0.278 120.602 120.400 -0.126 0.000 2.097 266 K HA 0.049 4.369 4.320 0.001 0.000 0.205 266 K C 2.129 178.696 176.600 -0.055 0.000 1.050 266 K CA 0.660 56.902 56.287 -0.075 0.000 0.938 266 K CB -0.277 32.199 32.500 -0.041 0.000 0.718 266 K HN 0.126 nan 8.250 nan 0.000 0.442 267 L N 1.945 123.126 121.223 -0.069 0.000 1.973 267 L HA -0.104 4.236 4.340 0.001 0.000 0.208 267 L C 2.045 178.887 176.870 -0.046 0.000 1.073 267 L CA 1.481 56.289 54.840 -0.054 0.000 0.746 267 L CB -0.513 41.511 42.059 -0.059 0.000 0.891 267 L HN 0.252 nan 8.230 nan 0.000 0.433 268 I N -2.757 117.744 120.570 -0.115 0.000 2.567 268 I HA -0.040 4.130 4.170 0.001 0.000 0.257 268 I C 2.133 178.274 176.117 0.040 0.000 1.184 268 I CA 1.375 62.683 61.300 0.013 0.000 1.451 268 I CB -1.319 36.652 38.000 -0.049 0.000 1.089 268 I HN 0.257 nan 8.210 nan 0.000 0.441 269 G N 2.037 110.820 108.800 -0.027 0.000 2.403 269 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 269 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 269 G C 1.552 176.542 174.900 0.149 0.000 1.154 269 G CA 0.838 45.955 45.100 0.028 0.000 0.784 269 G HN 0.746 nan 8.290 nan 0.000 0.538 270 E N 0.320 120.579 120.200 0.098 0.000 2.107 270 E HA 0.026 4.376 4.350 0.001 0.000 0.191 270 E C 2.329 178.990 176.600 0.101 0.000 0.982 270 E CA 0.355 56.820 56.400 0.108 0.000 0.809 270 E CB -0.459 29.272 29.700 0.051 0.000 0.756 270 E HN 0.396 nan 8.360 nan 0.000 0.459 271 L N 1.091 122.375 121.223 0.101 0.000 1.994 271 L HA -0.170 4.171 4.340 0.001 0.000 0.208 271 L C 2.877 179.813 176.870 0.110 0.000 1.071 271 L CA 1.352 56.275 54.840 0.138 0.000 0.745 271 L CB -0.712 41.479 42.059 0.221 0.000 0.892 271 L HN 0.309 nan 8.230 nan 0.000 0.431 272 A N -0.939 121.910 122.820 0.047 0.000 1.883 272 A HA -0.244 4.077 4.320 0.001 0.000 0.217 272 A C 2.161 179.645 177.584 -0.167 0.000 1.186 272 A CA 1.537 53.425 52.037 -0.248 0.000 0.624 272 A CB -0.873 17.952 19.000 -0.290 0.000 0.822 272 A HN 0.432 nan 8.150 nan 0.000 0.444 273 H N -0.172 118.898 119.070 0.001 0.000 2.353 273 H HA -0.100 4.456 4.556 0.001 0.000 0.300 273 H C 1.974 177.299 175.328 -0.004 0.000 1.090 273 H CA 1.770 57.835 56.048 0.028 0.000 1.327 273 H CB -0.370 29.403 29.762 0.018 0.000 1.383 273 H HN 0.664 nan 8.280 nan 0.000 0.508 274 N N 0.171 118.917 118.700 0.076 0.000 2.188 274 N HA -0.083 4.658 4.740 0.001 0.000 0.184 274 N C 2.050 177.524 175.510 -0.059 0.000 1.018 274 N CA 0.775 53.837 53.050 0.020 0.000 0.858 274 N CB 0.074 38.569 38.487 0.014 0.000 0.989 274 N HN 0.227 nan 8.380 nan 0.000 0.426 275 A N 0.068 122.755 122.820 -0.221 0.000 1.970 275 A HA 0.035 4.356 4.320 0.001 0.000 0.216 275 A C 1.408 178.776 177.584 -0.361 0.000 1.170 275 A CA 0.918 52.704 52.037 -0.418 0.000 0.645 275 A CB -0.345 18.196 19.000 -0.765 0.000 0.816 275 A HN 0.279 nan 8.150 nan 0.000 0.447 276 F N -1.217 118.791 119.950 0.098 0.000 2.694 276 F HA 0.108 4.635 4.527 0.001 0.000 0.292 276 F C 1.692 177.618 175.800 0.209 0.000 1.121 276 F CA -0.168 57.954 58.000 0.203 0.000 1.352 276 F CB 0.124 39.138 39.000 0.023 0.000 1.107 276 F HN 0.031 nan 8.300 nan 0.000 0.597 277 D N 0.932 121.500 120.400 0.280 0.000 2.103 277 D HA -0.187 4.453 4.640 0.001 0.000 0.190 277 D C 2.416 178.805 176.300 0.149 0.000 0.997 277 D CA 2.584 56.715 54.000 0.218 0.000 0.833 277 D CB -0.698 40.215 40.800 0.188 0.000 0.961 277 D HN 0.253 nan 8.370 nan 0.000 0.447 278 T N -2.094 112.518 114.554 0.096 0.000 2.708 278 T HA -0.118 4.233 4.350 0.001 0.000 0.266 278 T C 2.034 176.729 174.700 -0.009 0.000 1.037 278 T CA 2.008 64.129 62.100 0.036 0.000 1.146 278 T CB -0.892 67.982 68.868 0.010 0.000 0.865 278 T HN 0.032 nan 8.240 nan 0.000 0.435 279 T N 1.230 115.762 114.554 -0.037 0.000 2.732 279 T HA 0.153 4.504 4.350 0.001 0.000 0.261 279 T C 1.550 176.035 174.700 -0.359 0.000 1.040 279 T CA 1.085 63.030 62.100 -0.259 0.000 1.145 279 T CB -0.476 68.118 68.868 -0.457 0.000 0.866 279 T HN 0.419 nan 8.240 nan 0.000 0.427 280 F N 1.004 120.992 119.950 0.064 0.000 2.317 280 F HA 0.204 4.731 4.527 0.001 0.000 0.293 280 F C 1.308 177.125 175.800 0.029 0.000 1.085 280 F CA -0.125 57.899 58.000 0.039 0.000 1.390 280 F CB -0.565 38.454 39.000 0.031 0.000 1.077 280 F HN 0.026 nan 8.300 nan 0.000 0.517 281 Q N 0.266 120.194 119.800 0.213 0.000 2.475 281 Q HA -0.158 4.182 4.340 0.001 0.000 0.280 281 Q C -0.664 175.405 176.000 0.114 0.000 1.234 281 Q CA 0.411 56.293 55.803 0.133 0.000 0.873 281 Q CB -2.209 26.576 28.738 0.078 0.000 1.256 281 Q HN 0.360 nan 8.270 nan 0.000 0.475 282 V N -4.388 115.595 119.914 0.115 0.000 2.994 282 V HA 0.834 4.955 4.120 0.001 0.000 0.318 282 V C -2.242 173.846 176.094 -0.009 0.000 1.085 282 V CA -2.592 59.732 62.300 0.039 0.000 0.998 282 V CB 1.462 33.281 31.823 -0.006 0.000 1.063 282 V HN -0.119 nan 8.190 nan 0.000 0.447 283 P HA 0.479 nan 4.420 nan 0.000 0.271 283 P C -0.830 176.372 177.300 -0.164 0.000 1.218 283 P CA 0.111 63.174 63.100 -0.061 0.000 0.780 283 P CB 0.387 32.048 31.700 -0.065 0.000 0.901 284 I N 1.505 121.981 120.570 -0.157 0.000 2.433 284 I HA 0.624 4.794 4.170 0.001 0.000 0.292 284 I C 0.683 176.686 176.117 -0.190 0.000 1.001 284 I CA -0.274 60.871 61.300 -0.258 0.000 1.119 284 I CB 2.212 40.005 38.000 -0.346 0.000 1.289 284 I HN 0.395 nan 8.210 nan 0.000 0.438 285 G N 3.564 112.214 108.800 -0.250 0.000 2.730 285 G HA2 0.900 4.861 3.960 0.001 0.000 0.289 285 G HA3 0.900 4.861 3.960 0.001 0.000 0.289 285 G C -1.779 173.214 174.900 0.157 0.000 1.341 285 G CA -0.641 44.416 45.100 -0.072 0.000 0.932 285 G HN 0.798 nan 8.290 nan 0.000 0.481 286 A N -0.310 122.721 122.820 0.350 0.000 2.594 286 A HA 0.864 5.185 4.320 0.001 0.000 0.291 286 A C -0.812 177.047 177.584 0.458 0.000 1.105 286 A CA -0.778 51.490 52.037 0.385 0.000 0.694 286 A CB 1.711 20.859 19.000 0.247 0.000 1.291 286 A HN 0.611 nan 8.150 nan 0.000 0.410 287 K N 0.201 120.791 120.400 0.316 0.000 2.208 287 K HA 0.768 5.089 4.320 0.001 0.000 0.247 287 K C -1.366 175.392 176.600 0.263 0.000 0.953 287 K CA -0.409 56.016 56.287 0.230 0.000 0.837 287 K CB 2.261 34.798 32.500 0.062 0.000 1.131 287 K HN 0.539 nan 8.250 nan 0.000 0.431 288 I N 1.729 122.427 120.570 0.213 0.000 2.436 288 I HA 0.286 4.457 4.170 0.001 0.000 0.289 288 I C -0.159 176.075 176.117 0.196 0.000 1.010 288 I CA -0.874 60.572 61.300 0.244 0.000 1.098 288 I CB 1.970 40.041 38.000 0.117 0.000 1.266 288 I HN 0.725 nan 8.210 nan 0.000 0.434 289 A N 4.033 127.049 122.820 0.326 0.000 2.406 289 A HA 0.548 4.868 4.320 0.001 0.000 0.243 289 A C 0.650 178.302 177.584 0.113 0.000 1.082 289 A CA -0.127 52.042 52.037 0.220 0.000 0.786 289 A CB 0.238 19.473 19.000 0.392 0.000 1.029 289 A HN 0.907 nan 8.150 nan 0.000 0.495 290 G N 0.496 109.215 108.800 -0.136 0.000 3.161 290 G HA2 0.458 4.419 3.960 0.001 0.000 0.328 290 G HA3 0.458 4.419 3.960 0.001 0.000 0.328 290 G C -0.293 174.711 174.900 0.174 0.000 1.037 290 G CA -0.235 44.809 45.100 -0.094 0.000 1.416 290 G HN 0.677 nan 8.290 nan 0.000 0.486 291 V N 3.206 123.180 119.914 0.100 0.000 2.008 291 V HA 0.035 4.156 4.120 0.001 0.000 0.262 291 V C 1.497 177.377 176.094 -0.357 0.000 1.580 291 V CA -0.191 61.805 62.300 -0.505 0.000 1.515 291 V CB -1.599 29.915 31.823 -0.516 0.000 1.474 291 V HN 0.911 nan 8.190 nan 0.000 0.504 292 H N 0.068 119.172 119.070 0.058 0.000 2.521 292 H HA -0.067 4.490 4.556 0.001 0.000 0.286 292 H C 0.803 176.353 175.328 0.371 0.000 1.034 292 H CA 0.247 56.443 56.048 0.247 0.000 1.278 292 H CB -0.302 29.612 29.762 0.254 0.000 1.386 292 H HN 0.686 nan 8.280 nan 0.000 0.567 293 W N 0.192 121.447 121.300 -0.075 0.000 2.215 293 W HA 0.381 5.042 4.660 0.000 0.000 0.342 293 W C 0.107 176.714 176.519 0.146 0.000 1.237 293 W CA -1.099 56.305 57.345 0.098 0.000 1.283 293 W CB 0.926 30.403 29.460 0.029 0.000 1.131 293 W HN -0.017 nan 8.180 nan 0.000 0.606 294 Q N 0.093 120.109 119.800 0.360 0.000 2.452 294 Q HA -0.357 3.983 4.340 0.001 0.000 0.248 294 Q C 0.627 176.705 176.000 0.130 0.000 0.874 294 Q CA 1.707 57.634 55.803 0.207 0.000 1.208 294 Q CB -2.766 26.023 28.738 0.085 0.000 1.569 294 Q HN 0.930 nan 8.270 nan 0.000 0.579 295 Y N 2.577 122.960 120.300 0.139 0.000 2.036 295 Y HA -0.203 4.347 4.550 0.000 0.000 0.273 295 Y C 1.717 177.556 175.900 -0.102 0.000 1.135 295 Y CA 2.516 60.711 58.100 0.158 0.000 1.106 295 Y CB -0.010 38.602 38.460 0.253 0.000 0.976 295 Y HN 0.453 nan 8.280 nan 0.000 0.483 296 N N 0.631 119.475 118.700 0.240 0.000 2.455 296 N HA -0.034 4.706 4.740 0.001 0.000 0.258 296 N C -0.946 174.375 175.510 -0.314 0.000 1.158 296 N CA -0.040 53.020 53.050 0.017 0.000 0.893 296 N CB -1.041 37.595 38.487 0.248 0.000 1.173 296 N HN 0.300 nan 8.380 nan 0.000 0.503 297 N N 2.334 120.710 118.700 -0.540 0.000 2.475 297 N HA 0.071 4.811 4.740 0.001 0.000 0.267 297 N C -1.333 173.854 175.510 -0.538 0.000 1.169 297 N CA -1.149 51.304 53.050 -0.993 0.000 0.947 297 N CB 1.548 39.679 38.487 -0.592 0.000 1.061 297 N HN 0.079 nan 8.380 nan 0.000 0.466 298 P HA -0.152 nan 4.420 nan 0.000 0.215 298 P C 1.152 178.379 177.300 -0.121 0.000 1.157 298 P CA 1.873 64.858 63.100 -0.192 0.000 0.868 298 P CB 0.034 31.677 31.700 -0.096 0.000 0.788 299 T N -1.268 113.224 114.554 -0.103 0.000 2.852 299 T HA 0.016 4.367 4.350 0.001 0.000 0.256 299 T C 1.410 176.084 174.700 -0.043 0.000 1.038 299 T CA 0.395 62.471 62.100 -0.040 0.000 1.141 299 T CB -0.964 67.903 68.868 -0.002 0.000 0.869 299 T HN 0.223 nan 8.240 nan 0.000 0.439 300 I N 0.834 121.350 120.570 -0.090 0.000 2.557 300 I HA 0.489 4.659 4.170 0.001 0.000 0.277 300 I C -2.960 173.036 176.117 -0.201 0.000 1.106 300 I CA -3.064 58.176 61.300 -0.101 0.000 1.180 300 I CB 1.307 39.280 38.000 -0.045 0.000 1.392 300 I HN -0.125 nan 8.210 nan 0.000 0.506 301 P HA -0.010 nan 4.420 nan 0.000 0.266 301 P C -0.325 176.733 177.300 -0.404 0.000 1.215 301 P CA 0.679 63.523 63.100 -0.428 0.000 0.763 301 P CB 0.153 31.616 31.700 -0.396 0.000 0.806 302 H N 1.699 120.625 119.070 -0.239 0.000 2.826 302 H HA -0.130 4.427 4.556 0.001 0.000 0.306 302 H C 1.467 176.680 175.328 -0.192 0.000 1.235 302 H CA 0.967 56.882 56.048 -0.221 0.000 1.150 302 H CB -2.300 27.311 29.762 -0.252 0.000 1.409 302 H HN 0.708 nan 8.280 nan 0.000 0.420 303 G N -0.623 108.123 108.800 -0.090 0.000 2.708 303 G HA2 0.126 4.086 3.960 0.001 0.000 0.210 303 G HA3 0.126 4.086 3.960 0.001 0.000 0.210 303 G C 1.331 176.162 174.900 -0.115 0.000 1.141 303 G CA 0.861 45.910 45.100 -0.085 0.000 0.788 303 G HN 0.633 nan 8.290 nan 0.000 0.531 304 A N -0.094 122.619 122.820 -0.180 0.000 2.026 304 A HA 0.372 4.693 4.320 0.001 0.000 0.198 304 A C 1.863 179.263 177.584 -0.307 0.000 1.390 304 A CA 0.786 52.632 52.037 -0.319 0.000 0.915 304 A CB 0.277 18.816 19.000 -0.768 0.000 0.974 304 A HN 0.281 nan 8.150 nan 0.000 0.477 305 E N 0.858 120.932 120.200 -0.210 0.000 2.046 305 E HA -0.124 4.227 4.350 0.001 0.000 0.190 305 E C 1.785 178.323 176.600 -0.104 0.000 0.982 305 E CA 1.298 57.643 56.400 -0.091 0.000 0.800 305 E CB -0.121 29.595 29.700 0.027 0.000 0.756 305 E HN 0.487 nan 8.360 nan 0.000 0.449 306 K N 0.484 120.826 120.400 -0.098 0.000 2.032 306 K HA -0.134 4.186 4.320 0.001 0.000 0.209 306 K C -0.741 175.789 176.600 -0.116 0.000 1.048 306 K CA 1.564 57.822 56.287 -0.048 0.000 0.927 306 K CB -0.998 31.511 32.500 0.015 0.000 0.712 306 K HN 0.201 nan 8.250 nan 0.000 0.441 307 P HA -0.096 nan 4.420 nan 0.000 0.223 307 P C 0.665 177.900 177.300 -0.109 0.000 1.151 307 P CA 1.284 63.993 63.100 -0.651 0.000 0.787 307 P CB 0.091 31.312 31.700 -0.798 0.000 0.788 308 A N -0.431 122.321 122.820 -0.114 0.000 2.235 308 A HA 0.390 4.710 4.320 0.001 0.000 0.208 308 A C 1.786 179.257 177.584 -0.188 0.000 1.172 308 A CA 0.996 52.948 52.037 -0.141 0.000 0.786 308 A CB -1.180 17.664 19.000 -0.259 0.000 0.804 308 A HN 0.291 nan 8.150 nan 0.000 0.479 309 G N -2.421 106.386 108.800 0.013 0.000 2.195 309 G HA2 -0.228 3.732 3.960 0.001 0.000 0.224 309 G HA3 -0.228 3.732 3.960 0.001 0.000 0.224 309 G C -0.155 174.804 174.900 0.098 0.000 0.990 309 G CA 0.107 45.260 45.100 0.088 0.000 0.639 309 G HN 0.361 nan 8.290 nan 0.000 0.514 310 Y N 2.007 122.301 120.300 -0.009 0.000 2.691 310 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 310 Y C 1.183 176.868 175.900 -0.359 0.000 1.148 310 Y CA -1.160 56.788 58.100 -0.254 0.000 1.430 310 Y CB -0.002 38.265 38.460 -0.321 0.000 1.303 310 Y HN 0.320 nan 8.280 nan 0.000 0.499 311 N N 1.009 119.654 118.700 -0.093 0.000 2.508 311 N HA -0.084 4.657 4.740 0.001 0.000 0.186 311 N C -0.662 174.746 175.510 -0.170 0.000 1.034 311 N CA 0.472 53.463 53.050 -0.098 0.000 0.885 311 N CB 0.594 39.105 38.487 0.040 0.000 1.135 311 N HN 0.412 nan 8.380 nan 0.000 0.435 312 D N -0.141 120.184 120.400 -0.124 0.000 2.375 312 D HA 0.128 4.769 4.640 0.001 0.000 0.259 312 D C 0.236 176.526 176.300 -0.018 0.000 1.235 312 D CA -0.572 53.396 54.000 -0.055 0.000 0.924 312 D CB 0.071 40.888 40.800 0.029 0.000 1.143 312 D HN 0.096 nan 8.370 nan 0.000 0.529 313 Y N 1.478 121.785 120.300 0.012 0.000 2.193 313 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 313 Y C 2.619 178.509 175.900 -0.016 0.000 1.166 313 Y CA 1.422 59.493 58.100 -0.048 0.000 1.181 313 Y CB 0.047 38.429 38.460 -0.129 0.000 0.976 313 Y HN 0.355 nan 8.280 nan 0.000 0.520 314 S N -1.002 114.801 115.700 0.172 0.000 2.382 314 S HA -0.260 4.210 4.470 0.001 0.000 0.228 314 S C 1.991 176.689 174.600 0.162 0.000 1.027 314 S CA 1.342 59.619 58.200 0.129 0.000 0.991 314 S CB -0.530 62.739 63.200 0.114 0.000 0.823 314 S HN 0.592 nan 8.310 nan 0.000 0.469 315 H N -0.320 118.793 119.070 0.071 0.000 2.389 315 H HA -0.027 4.529 4.556 0.001 0.000 0.299 315 H C 2.171 177.560 175.328 0.102 0.000 1.081 315 H CA 1.489 57.584 56.048 0.079 0.000 1.345 315 H CB -0.108 29.697 29.762 0.072 0.000 1.393 315 H HN 0.367 nan 8.280 nan 0.000 0.520 316 L N 0.563 121.882 121.223 0.159 0.000 2.017 316 L HA -0.165 4.176 4.340 0.001 0.000 0.208 316 L C 2.230 179.213 176.870 0.187 0.000 1.073 316 L CA 1.089 56.025 54.840 0.161 0.000 0.745 316 L CB -0.596 41.567 42.059 0.174 0.000 0.894 316 L HN 0.176 nan 8.230 nan 0.000 0.432 317 L N -0.394 120.878 121.223 0.083 0.000 2.191 317 L HA -0.218 4.123 4.340 0.001 0.000 0.212 317 L C 2.064 179.006 176.870 0.119 0.000 1.103 317 L CA 1.415 56.269 54.840 0.022 0.000 0.769 317 L CB -1.040 40.981 42.059 -0.065 0.000 0.908 317 L HN 0.311 nan 8.230 nan 0.000 0.438 318 D N -0.720 119.729 120.400 0.082 0.000 2.178 318 D HA -0.111 4.529 4.640 0.001 0.000 0.202 318 D C 2.223 178.560 176.300 0.062 0.000 0.974 318 D CA 1.272 55.302 54.000 0.050 0.000 0.841 318 D CB 0.065 40.861 40.800 -0.007 0.000 0.953 318 D HN 0.344 nan 8.370 nan 0.000 0.478 319 A N 0.061 122.934 122.820 0.089 0.000 1.930 319 A HA -0.128 4.193 4.320 0.001 0.000 0.217 319 A C 1.943 179.583 177.584 0.093 0.000 1.175 319 A CA 0.799 52.874 52.037 0.062 0.000 0.627 319 A CB -0.778 18.253 19.000 0.051 0.000 0.815 319 A HN 0.103 nan 8.150 nan 0.000 0.443 320 F N 0.117 120.071 119.950 0.006 0.000 2.146 320 F HA -0.071 4.457 4.527 0.001 0.000 0.298 320 F C 2.258 178.071 175.800 0.021 0.000 1.096 320 F CA 1.762 59.776 58.000 0.024 0.000 1.275 320 F CB -0.288 38.731 39.000 0.031 0.000 1.008 320 F HN 0.167 nan 8.300 nan 0.000 0.480 321 K N -0.024 120.499 120.400 0.205 0.000 2.097 321 K HA -0.140 4.181 4.320 0.001 0.000 0.206 321 K C 2.188 178.824 176.600 0.059 0.000 1.049 321 K CA 1.561 57.913 56.287 0.108 0.000 0.933 321 K CB -0.138 32.407 32.500 0.075 0.000 0.717 321 K HN 0.136 nan 8.250 nan 0.000 0.442 322 S N 0.392 116.118 115.700 0.045 0.000 2.368 322 S HA -0.090 4.381 4.470 0.001 0.000 0.224 322 S C 1.907 176.504 174.600 -0.005 0.000 1.029 322 S CA 1.146 59.352 58.200 0.011 0.000 0.988 322 S CB -0.102 63.099 63.200 0.002 0.000 0.838 322 S HN 0.499 nan 8.310 nan 0.000 0.462 323 A N 0.611 123.428 122.820 -0.004 0.000 2.206 323 A HA 0.150 4.470 4.320 0.001 0.000 0.211 323 A C 0.692 178.310 177.584 0.057 0.000 1.158 323 A CA 0.354 52.390 52.037 -0.002 0.000 0.761 323 A CB -0.382 18.577 19.000 -0.068 0.000 0.801 323 A HN 0.454 nan 8.150 nan 0.000 0.473 324 K N -1.326 119.104 120.400 0.051 0.000 3.162 324 K HA -0.140 4.181 4.320 0.001 0.000 0.268 324 K C -1.040 175.701 176.600 0.234 0.000 1.062 324 K CA 0.555 56.892 56.287 0.083 0.000 0.769 324 K CB -1.957 30.470 32.500 -0.122 0.000 1.274 324 K HN 0.514 nan 8.250 nan 0.000 0.478 325 L N 0.681 122.007 121.223 0.172 0.000 2.346 325 L HA 0.391 4.732 4.340 0.001 0.000 0.274 325 L C 0.304 177.319 176.870 0.242 0.000 1.007 325 L CA -1.142 53.795 54.840 0.163 0.000 0.818 325 L CB 1.497 43.582 42.059 0.044 0.000 1.284 325 L HN -0.005 nan 8.230 nan 0.000 0.424 326 D N 1.301 121.801 120.400 0.168 0.000 2.304 326 D HA 0.309 4.950 4.640 0.001 0.000 0.247 326 D C -0.475 175.966 176.300 0.235 0.000 1.089 326 D CA -0.062 54.026 54.000 0.147 0.000 0.910 326 D CB 2.504 43.338 40.800 0.056 0.000 1.199 326 D HN 0.069 nan 8.370 nan 0.000 0.426 327 V N 1.217 121.218 119.914 0.146 0.000 2.547 327 V HA 0.531 4.652 4.120 0.001 0.000 0.299 327 V C -0.569 175.615 176.094 0.149 0.000 1.040 327 V CA -0.102 62.251 62.300 0.088 0.000 0.913 327 V CB 1.945 33.603 31.823 -0.276 0.000 0.992 327 V HN 0.570 nan 8.190 nan 0.000 0.449 328 T N 6.936 121.625 114.554 0.224 0.000 2.824 328 T HA 0.576 4.926 4.350 0.001 0.000 0.282 328 T C -1.213 173.656 174.700 0.281 0.000 0.993 328 T CA -0.058 62.213 62.100 0.285 0.000 0.967 328 T CB 1.197 70.263 68.868 0.330 0.000 0.960 328 T HN 0.540 nan 8.240 nan 0.000 0.441 329 F N 1.304 121.347 119.950 0.155 0.000 2.579 329 F HA 0.725 5.252 4.527 0.001 0.000 0.324 329 F C 0.430 176.313 175.800 0.137 0.000 1.058 329 F CA -0.416 57.649 58.000 0.109 0.000 0.944 329 F CB 2.215 41.262 39.000 0.078 0.000 1.245 329 F HN 0.556 nan 8.300 nan 0.000 0.477 330 T N 0.435 114.600 114.554 -0.647 0.000 2.797 330 T HA 0.340 4.691 4.350 0.001 0.000 0.267 330 T C 0.085 174.623 174.700 -0.269 0.000 0.986 330 T CA 0.344 62.255 62.100 -0.315 0.000 0.999 330 T CB 0.591 69.315 68.868 -0.241 0.000 1.508 330 T HN 0.912 nan 8.240 nan 0.000 0.595 331 C N 0.310 119.538 119.300 -0.120 0.000 4.400 331 C HA -0.112 4.349 4.460 0.001 0.000 0.275 331 C C 2.027 177.002 174.990 -0.025 0.000 1.391 331 C CA 0.353 59.330 59.018 -0.069 0.000 1.816 331 C CB -2.979 24.719 27.740 -0.069 0.000 1.404 331 C HN 0.776 nan 8.230 nan 0.000 0.754 332 L N 1.244 122.471 121.223 0.006 0.000 2.349 332 L HA -0.139 4.201 4.340 0.001 0.000 0.220 332 L C 2.518 179.330 176.870 -0.095 0.000 1.130 332 L CA 2.230 57.033 54.840 -0.063 0.000 0.791 332 L CB -0.476 41.499 42.059 -0.140 0.000 0.918 332 L HN 0.710 nan 8.230 nan 0.000 0.444 333 E N 0.218 120.390 120.200 -0.046 0.000 2.479 333 E HA 0.032 4.382 4.350 0.001 0.000 0.193 333 E C 0.605 177.161 176.600 -0.072 0.000 1.049 333 E CA -0.002 56.365 56.400 -0.055 0.000 0.870 333 E CB 0.196 29.896 29.700 0.000 0.000 0.944 333 E HN 0.409 nan 8.360 nan 0.000 0.492 334 M N 0.659 120.205 119.600 -0.091 0.000 2.753 334 M HA 0.377 4.857 4.480 0.001 0.000 0.299 334 M C 0.063 176.310 176.300 -0.089 0.000 1.219 334 M CA -0.689 54.545 55.300 -0.109 0.000 0.900 334 M CB 2.001 34.490 32.600 -0.185 0.000 1.628 334 M HN -0.090 nan 8.290 nan 0.000 0.502 335 T N -3.094 111.414 114.554 -0.077 0.000 2.916 335 T HA 0.465 4.816 4.350 0.001 0.000 0.292 335 T C -0.875 173.801 174.700 -0.040 0.000 1.055 335 T CA -1.179 60.892 62.100 -0.049 0.000 1.009 335 T CB 1.355 70.207 68.868 -0.027 0.000 1.118 335 T HN 0.441 nan 8.240 nan 0.000 0.497 336 D N 0.815 121.201 120.400 -0.024 0.000 2.382 336 D HA 0.366 5.006 4.640 0.001 0.000 0.240 336 D C 0.464 176.778 176.300 0.025 0.000 1.146 336 D CA -0.225 53.773 54.000 -0.003 0.000 0.897 336 D CB 1.505 42.302 40.800 -0.004 0.000 1.197 336 D HN 0.613 nan 8.370 nan 0.000 0.432 337 K N -0.653 119.780 120.400 0.056 0.000 2.735 337 K HA 0.246 4.567 4.320 0.001 0.000 0.197 337 K C 1.150 177.800 176.600 0.083 0.000 1.468 337 K CA 0.209 56.532 56.287 0.060 0.000 1.109 337 K CB -0.145 32.394 32.500 0.065 0.000 1.732 337 K HN 0.467 nan 8.250 nan 0.000 0.541 338 G N 1.995 110.874 108.800 0.130 0.000 2.269 338 G HA2 -0.295 3.666 3.960 0.001 0.000 0.277 338 G HA3 -0.295 3.666 3.960 0.001 0.000 0.277 338 G C 0.005 175.010 174.900 0.174 0.000 1.008 338 G CA 0.876 46.099 45.100 0.206 0.000 0.774 338 G HN 0.457 nan 8.290 nan 0.000 0.511 339 S N -1.307 114.392 115.700 -0.001 0.000 2.621 339 S HA 0.669 5.139 4.470 0.001 0.000 0.302 339 S C -0.102 174.171 174.600 -0.544 0.000 1.093 339 S CA -0.972 57.146 58.200 -0.136 0.000 1.017 339 S CB 2.025 65.204 63.200 -0.035 0.000 1.077 339 S HN 1.021 nan 8.310 nan 0.000 0.517 340 Y N 3.156 123.033 120.300 -0.705 0.000 2.597 340 Y HA 0.290 4.841 4.550 0.002 0.000 0.336 340 Y C -1.303 174.373 175.900 -0.374 0.000 1.216 340 Y CA -0.884 56.760 58.100 -0.759 0.000 1.463 340 Y CB 0.753 39.043 38.460 -0.284 0.000 1.303 340 Y HN 0.588 nan 8.280 nan 0.000 0.576 341 P HA 0.054 nan 4.420 nan 0.000 0.245 341 P C 0.280 177.218 177.300 -0.603 0.000 1.199 341 P CA 0.773 63.136 63.100 -1.228 0.000 0.807 341 P CB 0.535 31.523 31.700 -1.186 0.000 1.002 342 E N -0.211 119.735 120.200 -0.423 0.000 2.106 342 E HA -0.123 4.228 4.350 0.001 0.000 0.192 342 E C -0.096 176.563 176.600 0.097 0.000 0.984 342 E CA 0.538 56.826 56.400 -0.187 0.000 0.806 342 E CB -1.044 28.582 29.700 -0.124 0.000 0.750 342 E HN 0.213 nan 8.360 nan 0.000 0.458 343 Y N 0.362 120.712 120.300 0.084 0.000 3.078 343 Y HA -0.245 4.305 4.550 0.000 0.000 0.202 343 Y C -0.530 175.518 175.900 0.248 0.000 1.322 343 Y CA 0.092 58.283 58.100 0.152 0.000 1.118 343 Y CB -2.228 36.308 38.460 0.127 0.000 1.343 343 Y HN -0.143 nan 8.280 nan 0.000 0.499 344 S N 2.179 118.092 115.700 0.355 0.000 2.465 344 S HA 0.493 4.963 4.470 0.001 0.000 0.279 344 S C 0.571 175.324 174.600 0.255 0.000 1.201 344 S CA -0.625 57.836 58.200 0.435 0.000 1.053 344 S CB 0.621 64.129 63.200 0.514 0.000 0.953 344 S HN 0.285 nan 8.310 nan 0.000 0.488 345 M N 4.915 124.615 119.600 0.166 0.000 3.124 345 M HA 0.230 4.710 4.480 0.001 0.000 0.298 345 M C -2.075 174.133 176.300 -0.153 0.000 1.403 345 M CA -2.206 53.028 55.300 -0.110 0.000 0.651 345 M CB 0.506 32.828 32.600 -0.464 0.000 1.412 345 M HN 0.298 nan 8.290 nan 0.000 0.477 346 P HA -0.185 nan 4.420 nan 0.000 0.215 346 P C 1.378 178.649 177.300 -0.048 0.000 1.157 346 P CA 1.521 64.602 63.100 -0.032 0.000 0.868 346 P CB 0.384 31.935 31.700 -0.248 0.000 0.788 347 K N -0.427 119.922 120.400 -0.085 0.000 2.097 347 K HA -0.083 4.238 4.320 0.001 0.000 0.206 347 K C 1.979 178.505 176.600 -0.124 0.000 1.049 347 K CA 1.803 58.035 56.287 -0.092 0.000 0.933 347 K CB -0.465 31.992 32.500 -0.071 0.000 0.717 347 K HN 0.022 nan 8.250 nan 0.000 0.442 348 T N 1.612 116.074 114.554 -0.153 0.000 2.821 348 T HA -0.085 4.265 4.350 0.001 0.000 0.267 348 T C 1.690 176.280 174.700 -0.183 0.000 1.046 348 T CA 0.863 62.865 62.100 -0.163 0.000 1.139 348 T CB -0.081 68.658 68.868 -0.215 0.000 0.871 348 T HN 0.168 nan 8.240 nan 0.000 0.454 349 L N 0.969 122.054 121.223 -0.230 0.000 2.017 349 L HA -0.122 4.219 4.340 0.001 0.000 0.208 349 L C 2.550 179.237 176.870 -0.304 0.000 1.073 349 L CA 1.303 56.039 54.840 -0.173 0.000 0.745 349 L CB -0.401 41.664 42.059 0.010 0.000 0.894 349 L HN 0.150 nan 8.230 nan 0.000 0.432 350 V N -0.275 119.538 119.914 -0.168 0.000 2.255 350 V HA -0.354 3.766 4.120 0.001 0.000 0.247 350 V C 2.404 178.325 176.094 -0.288 0.000 1.051 350 V CA 1.994 64.176 62.300 -0.197 0.000 1.018 350 V CB -0.708 31.126 31.823 0.019 0.000 0.641 350 V HN 0.538 nan 8.190 nan 0.000 0.445 351 Q N -0.157 119.459 119.800 -0.306 0.000 2.135 351 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 351 Q C 2.283 178.191 176.000 -0.154 0.000 0.981 351 Q CA 1.820 57.418 55.803 -0.342 0.000 0.856 351 Q CB -0.408 28.189 28.738 -0.235 0.000 0.902 351 Q HN 0.756 nan 8.270 nan 0.000 0.425 352 N N 0.423 119.020 118.700 -0.170 0.000 2.080 352 N HA -0.158 4.582 4.740 0.001 0.000 0.189 352 N C 1.766 177.136 175.510 -0.233 0.000 1.036 352 N CA 0.870 53.837 53.050 -0.140 0.000 0.846 352 N CB 0.153 38.574 38.487 -0.110 0.000 1.015 352 N HN 0.124 nan 8.380 nan 0.000 0.423 353 I N 1.852 122.158 120.570 -0.439 0.000 2.179 353 I HA -0.187 3.983 4.170 0.001 0.000 0.242 353 I C 2.658 178.567 176.117 -0.347 0.000 1.088 353 I CA 0.962 61.940 61.300 -0.536 0.000 1.357 353 I CB -1.819 35.593 38.000 -0.980 0.000 1.051 353 I HN 0.160 nan 8.210 nan 0.000 0.409 354 A N 0.374 123.022 122.820 -0.287 0.000 1.908 354 A HA -0.221 4.099 4.320 0.001 0.000 0.218 354 A C 2.445 179.973 177.584 -0.093 0.000 1.181 354 A CA 2.521 54.434 52.037 -0.207 0.000 0.627 354 A CB -1.107 17.847 19.000 -0.077 0.000 0.818 354 A HN 0.429 nan 8.150 nan 0.000 0.445 355 T N 0.456 114.992 114.554 -0.029 0.000 2.708 355 T HA -0.093 4.257 4.350 0.001 0.000 0.266 355 T C 1.824 176.507 174.700 -0.029 0.000 1.037 355 T CA 1.532 63.640 62.100 0.014 0.000 1.146 355 T CB -0.400 68.496 68.868 0.046 0.000 0.865 355 T HN 0.388 nan 8.240 nan 0.000 0.435 356 L N 0.727 121.912 121.223 -0.064 0.000 2.046 356 L HA -0.090 4.250 4.340 0.001 0.000 0.208 356 L C 3.078 179.906 176.870 -0.071 0.000 1.077 356 L CA 1.254 56.060 54.840 -0.056 0.000 0.747 356 L CB -0.763 41.255 42.059 -0.068 0.000 0.896 356 L HN 0.238 nan 8.230 nan 0.000 0.432 357 A N 0.448 123.195 122.820 -0.122 0.000 1.865 357 A HA -0.227 4.093 4.320 0.001 0.000 0.217 357 A C 2.077 179.609 177.584 -0.087 0.000 1.191 357 A CA 2.043 54.004 52.037 -0.127 0.000 0.623 357 A CB -0.667 18.215 19.000 -0.197 0.000 0.826 357 A HN 0.451 nan 8.150 nan 0.000 0.444 358 N N -0.444 118.204 118.700 -0.087 0.000 2.289 358 N HA -0.156 4.584 4.740 0.001 0.000 0.184 358 N C 1.722 177.217 175.510 -0.024 0.000 1.016 358 N CA 1.384 54.402 53.050 -0.054 0.000 0.872 358 N CB -0.315 38.146 38.487 -0.043 0.000 0.973 358 N HN 0.798 nan 8.380 nan 0.000 0.433 359 E N 1.304 121.493 120.200 -0.019 0.000 2.072 359 E HA -0.094 4.256 4.350 0.001 0.000 0.191 359 E C 0.907 177.507 176.600 0.002 0.000 0.985 359 E CA 0.920 57.319 56.400 -0.001 0.000 0.801 359 E CB 0.180 29.883 29.700 0.005 0.000 0.750 359 E HN 0.274 nan 8.360 nan 0.000 0.452 360 K N -0.707 119.690 120.400 -0.005 0.000 2.444 360 K HA 0.119 4.439 4.320 0.001 0.000 0.193 360 K C 0.744 177.347 176.600 0.004 0.000 1.024 360 K CA 0.474 56.764 56.287 0.005 0.000 1.077 360 K CB 0.675 33.180 32.500 0.007 0.000 0.833 360 K HN 0.269 nan 8.250 nan 0.000 0.517 361 G N 2.386 111.183 108.800 -0.005 0.000 2.225 361 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 361 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 361 G C -0.089 174.812 174.900 0.001 0.000 1.060 361 G CA -0.205 44.894 45.100 -0.002 0.000 0.833 361 G HN 0.255 nan 8.290 nan 0.000 0.498 362 I N 0.401 120.964 120.570 -0.011 0.000 2.336 362 I HA 0.304 4.474 4.170 0.001 0.000 0.292 362 I C 0.981 177.086 176.117 -0.020 0.000 0.991 362 I CA -1.176 60.122 61.300 -0.002 0.000 1.227 362 I CB 1.766 39.760 38.000 -0.011 0.000 1.366 362 I HN -0.119 nan 8.210 nan 0.000 0.466 363 V N 7.069 126.987 119.914 0.007 0.000 2.485 363 V HA -0.027 4.094 4.120 0.001 0.000 0.287 363 V C 0.060 176.153 176.094 -0.002 0.000 1.022 363 V CA 0.098 62.402 62.300 0.007 0.000 1.067 363 V CB 0.775 32.617 31.823 0.031 0.000 0.967 363 V HN 0.358 nan 8.190 nan 0.000 0.479 364 L N 6.718 127.912 121.223 -0.049 0.000 2.307 364 L HA 0.588 4.928 4.340 0.001 0.000 0.284 364 L C -0.257 176.650 176.870 0.062 0.000 1.023 364 L CA 0.227 55.008 54.840 -0.098 0.000 0.810 364 L CB 1.513 43.342 42.059 -0.384 0.000 1.231 364 L HN 0.704 nan 8.230 nan 0.000 0.423 365 N N 2.255 121.099 118.700 0.240 0.000 2.312 365 N HA 0.894 5.634 4.740 0.001 0.000 0.296 365 N C -0.809 175.074 175.510 0.622 0.000 1.193 365 N CA -0.585 52.740 53.050 0.459 0.000 0.773 365 N CB 2.054 40.763 38.487 0.370 0.000 1.435 365 N HN 0.765 nan 8.380 nan 0.000 0.484 366 G N -0.739 108.421 108.800 0.601 0.000 2.725 366 G HA2 0.718 4.678 3.960 0.001 0.000 0.288 366 G HA3 0.718 4.678 3.960 0.001 0.000 0.288 366 G C -1.642 173.400 174.900 0.236 0.000 1.399 366 G CA -0.589 44.773 45.100 0.437 0.000 0.859 366 G HN 0.672 nan 8.290 nan 0.000 0.479 367 E N -1.005 119.289 120.200 0.155 0.000 2.447 367 E HA 0.357 4.707 4.350 0.001 0.000 0.279 367 E C -1.282 175.403 176.600 0.141 0.000 1.053 367 E CA -1.159 55.210 56.400 -0.052 0.000 0.840 367 E CB 1.258 30.871 29.700 -0.146 0.000 1.409 367 E HN 0.512 nan 8.360 nan 0.000 0.461 368 N N 0.176 118.952 118.700 0.127 0.000 2.498 368 N HA 0.309 5.049 4.740 0.001 0.000 0.287 368 N C 0.189 175.726 175.510 0.046 0.000 1.097 368 N CA 0.001 53.144 53.050 0.155 0.000 0.973 368 N CB 1.771 40.411 38.487 0.254 0.000 1.153 368 N HN 0.603 nan 8.380 nan 0.000 0.472 369 A N 1.616 124.447 122.820 0.019 0.000 1.897 369 A HA 0.097 4.417 4.320 0.001 0.000 0.215 369 A C 0.573 178.163 177.584 0.011 0.000 1.181 369 A CA 0.948 52.988 52.037 0.004 0.000 0.620 369 A CB -0.198 18.803 19.000 0.002 0.000 0.821 369 A HN 0.553 nan 8.150 nan 0.000 0.443 370 L N -1.225 120.003 121.223 0.008 0.000 2.323 370 L HA 0.449 4.789 4.340 0.001 0.000 0.265 370 L C 0.297 177.183 176.870 0.026 0.000 1.012 370 L CA -0.281 54.562 54.840 0.005 0.000 0.820 370 L CB 1.649 43.692 42.059 -0.026 0.000 1.334 370 L HN -0.007 nan 8.230 nan 0.000 0.427 371 S N 1.409 117.125 115.700 0.027 0.000 2.552 371 S HA 0.342 4.812 4.470 0.001 0.000 0.289 371 S C 0.017 174.632 174.600 0.025 0.000 1.304 371 S CA -0.065 58.161 58.200 0.043 0.000 1.063 371 S CB -0.163 63.061 63.200 0.041 0.000 0.848 371 S HN 0.293 nan 8.310 nan 0.000 0.499 372 I N 2.495 123.088 120.570 0.039 0.000 2.315 372 I HA 0.329 4.500 4.170 0.001 0.000 0.291 372 I C 1.156 177.216 176.117 -0.095 0.000 1.006 372 I CA -0.212 61.057 61.300 -0.051 0.000 1.265 372 I CB 1.223 39.177 38.000 -0.078 0.000 1.387 372 I HN 0.815 nan 8.210 nan 0.000 0.475 373 G N 5.038 113.772 108.800 -0.110 0.000 3.651 373 G HA2 0.101 4.061 3.960 0.001 0.000 0.279 373 G HA3 0.101 4.061 3.960 0.001 0.000 0.279 373 G C -0.030 174.800 174.900 -0.117 0.000 1.024 373 G CA -0.054 44.998 45.100 -0.080 0.000 0.813 373 G HN 0.529 nan 8.290 nan 0.000 0.518 374 N N 0.142 118.708 118.700 -0.223 0.000 2.331 374 N HA 0.103 4.844 4.740 0.001 0.000 0.280 374 N C 0.524 175.849 175.510 -0.309 0.000 1.155 374 N CA -0.501 52.435 53.050 -0.190 0.000 0.822 374 N CB 2.297 40.711 38.487 -0.121 0.000 1.619 374 N HN 0.031 nan 8.380 nan 0.000 0.476 375 E N 1.338 121.447 120.200 -0.151 0.000 2.110 375 E HA -0.167 4.183 4.350 0.001 0.000 0.193 375 E C 0.286 176.861 176.600 -0.042 0.000 0.988 375 E CA 1.260 57.629 56.400 -0.052 0.000 0.804 375 E CB 0.279 30.007 29.700 0.046 0.000 0.745 375 E HN 0.486 nan 8.360 nan 0.000 0.458 376 E N 0.808 120.975 120.200 -0.055 0.000 2.160 376 E HA -0.206 4.145 4.350 0.001 0.000 0.195 376 E C 1.808 178.376 176.600 -0.054 0.000 0.991 376 E CA 1.096 57.475 56.400 -0.036 0.000 0.810 376 E CB -0.181 29.499 29.700 -0.032 0.000 0.742 376 E HN 0.518 nan 8.360 nan 0.000 0.466 377 E N -0.396 119.737 120.200 -0.112 0.000 2.152 377 E HA -0.131 4.219 4.350 0.001 0.000 0.192 377 E C 1.794 178.366 176.600 -0.045 0.000 0.983 377 E CA 0.522 56.858 56.400 -0.107 0.000 0.818 377 E CB -0.150 29.457 29.700 -0.154 0.000 0.758 377 E HN 0.269 nan 8.360 nan 0.000 0.467 378 Y N 1.490 121.760 120.300 -0.051 0.000 2.242 378 Y HA -0.098 4.452 4.550 0.001 0.000 0.291 378 Y C 2.041 177.835 175.900 -0.177 0.000 1.137 378 Y CA 0.663 58.698 58.100 -0.108 0.000 1.181 378 Y CB -0.277 38.146 38.460 -0.061 0.000 0.989 378 Y HN -0.092 nan 8.280 nan 0.000 0.527 379 K N -0.178 120.249 120.400 0.045 0.000 2.147 379 K HA -0.166 4.155 4.320 0.001 0.000 0.205 379 K C 2.191 178.749 176.600 -0.069 0.000 1.049 379 K CA 1.226 57.501 56.287 -0.020 0.000 0.936 379 K CB -0.121 32.381 32.500 0.003 0.000 0.722 379 K HN 0.282 nan 8.250 nan 0.000 0.446 380 R N 0.328 120.784 120.500 -0.073 0.000 2.062 380 R HA -0.063 4.277 4.340 0.001 0.000 0.229 380 R C 2.316 178.504 176.300 -0.187 0.000 1.128 380 R CA 1.097 57.140 56.100 -0.096 0.000 0.960 380 R CB -0.436 29.817 30.300 -0.077 0.000 0.855 380 R HN -0.005 nan 8.270 nan 0.000 0.432 381 V N 1.337 121.098 119.914 -0.253 0.000 2.332 381 V HA -0.263 3.858 4.120 0.001 0.000 0.248 381 V C 2.490 178.202 176.094 -0.636 0.000 1.055 381 V CA 1.997 64.010 62.300 -0.479 0.000 1.038 381 V CB -0.736 30.693 31.823 -0.657 0.000 0.651 381 V HN 0.403 nan 8.190 nan 0.000 0.450 382 A N -0.480 122.017 122.820 -0.538 0.000 1.902 382 A HA -0.281 4.039 4.320 0.001 0.000 0.217 382 A C 2.308 179.624 177.584 -0.446 0.000 1.181 382 A CA 2.002 53.661 52.037 -0.631 0.000 0.623 382 A CB -0.530 18.322 19.000 -0.246 0.000 0.818 382 A HN 0.624 nan 8.150 nan 0.000 0.443 383 E N -0.954 119.106 120.200 -0.234 0.000 2.038 383 E HA -0.231 4.120 4.350 0.001 0.000 0.195 383 E C 2.011 178.527 176.600 -0.139 0.000 1.000 383 E CA 1.672 57.993 56.400 -0.132 0.000 0.803 383 E CB -0.180 29.510 29.700 -0.017 0.000 0.750 383 E HN 0.458 nan 8.360 nan 0.000 0.448 384 M N 0.395 119.892 119.600 -0.172 0.000 2.099 384 M HA -0.074 4.407 4.480 0.001 0.000 0.262 384 M C 2.468 178.692 176.300 -0.127 0.000 1.067 384 M CA 1.528 56.771 55.300 -0.095 0.000 1.124 384 M CB -1.379 31.053 32.600 -0.280 0.000 1.353 384 M HN 0.220 nan 8.290 nan 0.000 0.410 385 A N -0.241 122.248 122.820 -0.552 0.000 1.877 385 A HA -0.144 4.176 4.320 0.001 0.000 0.216 385 A C 2.073 179.496 177.584 -0.268 0.000 1.186 385 A CA 1.537 53.214 52.037 -0.599 0.000 0.620 385 A CB -1.133 17.252 19.000 -1.024 0.000 0.822 385 A HN 0.471 nan 8.150 nan 0.000 0.443 386 F N -0.500 119.323 119.950 -0.211 0.000 2.512 386 F HA 0.004 4.532 4.527 0.001 0.000 0.296 386 F C 2.104 177.785 175.800 -0.199 0.000 1.110 386 F CA 0.385 58.243 58.000 -0.236 0.000 1.446 386 F CB 0.042 38.847 39.000 -0.325 0.000 1.092 386 F HN 0.223 nan 8.300 nan 0.000 0.554 387 N N -1.167 117.479 118.700 -0.089 0.000 2.322 387 N HA -0.009 4.731 4.740 0.001 0.000 0.181 387 N C 0.206 175.470 175.510 -0.411 0.000 1.088 387 N CA 0.571 53.396 53.050 -0.375 0.000 0.885 387 N CB 0.219 38.122 38.487 -0.974 0.000 1.013 387 N HN 0.295 nan 8.380 nan 0.000 0.472 388 Y N 0.630 120.951 120.300 0.035 0.000 2.681 388 Y HA 0.214 4.765 4.550 0.001 0.000 0.267 388 Y C 0.366 176.292 175.900 0.043 0.000 1.166 388 Y CA -0.603 57.554 58.100 0.095 0.000 1.209 388 Y CB -0.154 38.430 38.460 0.207 0.000 1.161 388 Y HN -0.084 nan 8.280 nan 0.000 0.534 389 N N 0.019 118.803 118.700 0.140 0.000 2.754 389 N HA -0.248 4.492 4.740 0.001 0.000 0.248 389 N C -0.992 174.577 175.510 0.098 0.000 1.093 389 N CA 0.185 53.287 53.050 0.087 0.000 0.699 389 N CB -1.690 36.800 38.487 0.005 0.000 1.016 389 N HN 0.198 nan 8.380 nan 0.000 0.552 390 F N -0.054 119.959 119.950 0.105 0.000 2.495 390 F HA 0.327 4.854 4.527 0.000 0.000 0.365 390 F C 1.800 177.729 175.800 0.214 0.000 1.090 390 F CA 0.459 58.546 58.000 0.146 0.000 1.235 390 F CB 0.638 39.723 39.000 0.141 0.000 1.119 390 F HN 0.220 nan 8.300 nan 0.000 0.562 391 A N 2.877 125.887 122.820 0.317 0.000 2.067 391 A HA 0.455 4.775 4.320 0.001 0.000 0.217 391 A C 1.060 178.790 177.584 0.244 0.000 1.156 391 A CA 1.072 53.257 52.037 0.247 0.000 0.683 391 A CB -0.565 18.523 19.000 0.145 0.000 0.808 391 A HN 0.873 nan 8.150 nan 0.000 0.455 392 G N -2.300 106.700 108.800 0.334 0.000 2.601 392 G HA2 0.463 4.423 3.960 0.001 0.000 0.291 392 G HA3 0.463 4.423 3.960 0.001 0.000 0.291 392 G C -1.715 173.394 174.900 0.348 0.000 1.456 392 G CA -0.475 44.709 45.100 0.140 0.000 0.804 392 G HN 0.458 nan 8.290 nan 0.000 0.499 393 F N 1.215 121.176 119.950 0.019 0.000 2.562 393 F HA 0.674 5.202 4.527 0.001 0.000 0.319 393 F C -0.390 175.528 175.800 0.195 0.000 1.154 393 F CA -0.576 57.507 58.000 0.138 0.000 0.931 393 F CB 2.326 41.402 39.000 0.127 0.000 1.198 393 F HN 0.417 nan 8.300 nan 0.000 0.444 394 T N 7.538 121.776 114.554 -0.527 0.000 2.743 394 T HA 0.408 4.758 4.350 0.001 0.000 0.292 394 T C -0.758 173.524 174.700 -0.697 0.000 0.972 394 T CA -0.357 61.553 62.100 -0.315 0.000 0.967 394 T CB 0.918 69.771 68.868 -0.025 0.000 0.926 394 T HN 0.565 nan 8.240 nan 0.000 0.459 395 L N 4.827 125.850 121.223 -0.334 0.000 2.319 395 L HA 0.552 4.892 4.340 0.001 0.000 0.280 395 L C -0.647 176.180 176.870 -0.072 0.000 1.099 395 L CA -0.389 54.370 54.840 -0.135 0.000 0.828 395 L CB 0.533 42.667 42.059 0.125 0.000 1.150 395 L HN 0.629 nan 8.230 nan 0.000 0.442 396 L N 6.675 127.889 121.223 -0.014 0.000 2.280 396 L HA 0.630 4.970 4.340 0.001 0.000 0.287 396 L C -0.586 176.318 176.870 0.057 0.000 1.023 396 L CA -0.324 54.521 54.840 0.008 0.000 0.819 396 L CB 0.512 42.573 42.059 0.002 0.000 1.212 396 L HN 0.838 nan 8.230 nan 0.000 0.420 397 R N 2.731 123.262 120.500 0.051 0.000 2.764 397 R HA 0.155 4.495 4.340 0.001 0.000 0.270 397 R C 0.212 176.542 176.300 0.050 0.000 1.014 397 R CA -0.553 55.574 56.100 0.044 0.000 0.904 397 R CB 1.176 31.516 30.300 0.066 0.000 1.236 397 R HN 0.596 nan 8.270 nan 0.000 0.466 398 Y N 1.941 122.178 120.300 -0.105 0.000 1.987 398 Y HA -0.518 4.032 4.550 0.001 0.000 0.222 398 Y C 2.339 178.124 175.900 -0.192 0.000 1.222 398 Y CA 3.095 61.103 58.100 -0.153 0.000 1.007 398 Y CB -0.044 38.377 38.460 -0.064 0.000 0.811 398 Y HN 0.685 nan 8.280 nan 0.000 0.530 399 Q N -0.254 119.671 119.800 0.207 0.000 2.308 399 Q HA -0.224 4.116 4.340 0.001 0.000 0.209 399 Q C 1.507 177.483 176.000 -0.039 0.000 0.985 399 Q CA 1.877 57.692 55.803 0.020 0.000 0.881 399 Q CB -0.781 28.174 28.738 0.362 0.000 0.917 399 Q HN 0.617 nan 8.270 nan 0.000 0.443 400 D N 1.310 121.716 120.400 0.011 0.000 2.104 400 D HA -0.121 4.519 4.640 0.001 0.000 0.194 400 D C 2.154 178.470 176.300 0.027 0.000 0.994 400 D CA 2.239 56.267 54.000 0.047 0.000 0.830 400 D CB 0.027 40.870 40.800 0.072 0.000 0.959 400 D HN 0.413 nan 8.370 nan 0.000 0.452 401 V N -2.111 117.771 119.914 -0.054 0.000 3.125 401 V HA 0.096 4.217 4.120 0.001 0.000 0.249 401 V C 2.135 178.168 176.094 -0.101 0.000 1.113 401 V CA 0.287 62.572 62.300 -0.024 0.000 1.106 401 V CB -0.208 31.594 31.823 -0.035 0.000 0.768 401 V HN -0.083 nan 8.190 nan 0.000 0.468 402 M N 1.011 120.399 119.600 -0.353 0.000 2.159 402 M HA 0.037 4.517 4.480 0.001 0.000 0.263 402 M C 1.514 177.602 176.300 -0.353 0.000 1.063 402 M CA 1.843 56.843 55.300 -0.500 0.000 1.110 402 M CB -0.660 31.305 32.600 -1.059 0.000 1.374 402 M HN 0.534 nan 8.290 nan 0.000 0.411 403 Y N -1.475 118.864 120.300 0.066 0.000 2.708 403 Y HA 0.360 4.910 4.550 0.001 0.000 0.287 403 Y C 0.279 176.226 175.900 0.078 0.000 1.145 403 Y CA -0.819 57.323 58.100 0.071 0.000 1.249 403 Y CB 0.055 38.557 38.460 0.070 0.000 1.152 403 Y HN 0.095 nan 8.280 nan 0.000 0.532 404 N N 0.747 119.546 118.700 0.165 0.000 2.685 404 N HA 0.078 4.818 4.740 0.001 0.000 0.252 404 N C -0.457 175.157 175.510 0.173 0.000 1.261 404 N CA -0.036 53.107 53.050 0.155 0.000 0.768 404 N CB 0.271 38.840 38.487 0.137 0.000 1.304 404 N HN 0.127 nan 8.380 nan 0.000 0.536 405 N N -0.003 118.809 118.700 0.186 0.000 2.272 405 N HA -0.127 4.613 4.740 0.001 0.000 0.185 405 N C 1.619 177.252 175.510 0.205 0.000 1.014 405 N CA 1.018 54.210 53.050 0.237 0.000 0.870 405 N CB 0.200 38.810 38.487 0.205 0.000 0.975 405 N HN 0.463 nan 8.380 nan 0.000 0.433 406 S N -0.102 115.695 115.700 0.161 0.000 2.345 406 S HA -0.020 4.450 4.470 0.001 0.000 0.220 406 S C 1.723 176.428 174.600 0.175 0.000 1.031 406 S CA 0.609 58.896 58.200 0.145 0.000 0.996 406 S CB -0.329 62.939 63.200 0.114 0.000 0.882 406 S HN 0.169 nan 8.310 nan 0.000 0.445 407 L N 1.250 122.590 121.223 0.195 0.000 2.046 407 L HA 0.057 4.397 4.340 0.001 0.000 0.208 407 L C 2.421 179.485 176.870 0.323 0.000 1.077 407 L CA 2.019 57.030 54.840 0.286 0.000 0.747 407 L CB -0.917 41.293 42.059 0.252 0.000 0.896 407 L HN 0.442 nan 8.230 nan 0.000 0.432 408 M N -0.773 118.964 119.600 0.227 0.000 2.108 408 M HA -0.081 4.400 4.480 0.001 0.000 0.261 408 M C 2.048 178.428 176.300 0.133 0.000 1.066 408 M CA 2.058 57.458 55.300 0.166 0.000 1.107 408 M CB -1.150 31.538 32.600 0.148 0.000 1.356 408 M HN 0.184 nan 8.290 nan 0.000 0.406 409 G N -0.037 108.849 108.800 0.143 0.000 2.408 409 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 409 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 409 G C 1.566 176.513 174.900 0.079 0.000 1.150 409 G CA 0.664 45.821 45.100 0.096 0.000 0.776 409 G HN 0.381 nan 8.290 nan 0.000 0.542 410 K N 0.099 120.585 120.400 0.144 0.000 2.097 410 K HA 0.009 4.329 4.320 0.001 0.000 0.205 410 K C 2.043 178.634 176.600 -0.014 0.000 1.050 410 K CA 0.509 56.883 56.287 0.145 0.000 0.938 410 K CB -0.637 32.058 32.500 0.325 0.000 0.718 410 K HN 0.435 nan 8.250 nan 0.000 0.442 411 F N 2.592 122.387 119.950 -0.257 0.000 2.113 411 F HA -0.177 4.351 4.527 0.001 0.000 0.297 411 F C 2.509 178.093 175.800 -0.361 0.000 1.103 411 F CA 1.610 59.266 58.000 -0.574 0.000 1.248 411 F CB -0.045 38.636 39.000 -0.531 0.000 0.999 411 F HN -0.080 nan 8.300 nan 0.000 0.475 412 K N 0.245 120.625 120.400 -0.033 0.000 2.020 412 K HA -0.307 4.013 4.320 0.001 0.000 0.212 412 K C 1.945 178.426 176.600 -0.199 0.000 1.050 412 K CA 2.276 58.491 56.287 -0.120 0.000 0.929 412 K CB -0.641 31.800 32.500 -0.098 0.000 0.714 412 K HN 0.392 nan 8.250 nan 0.000 0.443 413 D N 0.160 120.471 120.400 -0.148 0.000 2.087 413 D HA -0.173 4.468 4.640 0.001 0.000 0.192 413 D C 2.035 178.227 176.300 -0.180 0.000 0.993 413 D CA 1.640 55.562 54.000 -0.130 0.000 0.828 413 D CB -0.061 40.699 40.800 -0.066 0.000 0.968 413 D HN 0.276 nan 8.370 nan 0.000 0.448 414 L N -0.807 120.280 121.223 -0.228 0.000 2.068 414 L HA 0.029 4.370 4.340 0.001 0.000 0.204 414 L C 2.342 179.042 176.870 -0.284 0.000 1.076 414 L CA 0.645 55.350 54.840 -0.225 0.000 0.753 414 L CB -0.161 41.784 42.059 -0.190 0.000 0.910 414 L HN 0.127 nan 8.230 nan 0.000 0.439 415 L N -1.327 119.516 121.223 -0.632 0.000 2.575 415 L HA 0.226 4.566 4.340 0.001 0.000 0.228 415 L C 1.600 178.147 176.870 -0.537 0.000 1.075 415 L CA 0.062 54.486 54.840 -0.694 0.000 0.867 415 L CB -0.087 41.199 42.059 -1.288 0.000 1.097 415 L HN 0.150 nan 8.230 nan 0.000 0.485 416 G N 1.666 110.081 108.800 -0.642 0.000 3.581 416 G HA2 0.352 4.312 3.960 0.001 0.000 0.255 416 G HA3 0.352 4.312 3.960 0.001 0.000 0.255 416 G C 0.152 174.964 174.900 -0.147 0.000 1.121 416 G CA -0.030 44.897 45.100 -0.288 0.000 1.739 416 G HN 0.039 nan 8.290 nan 0.000 0.646 417 V N -2.338 117.546 119.914 -0.050 0.000 2.716 417 V HA 0.775 4.895 4.120 0.001 0.000 0.304 417 V C -0.005 176.084 176.094 -0.008 0.000 1.053 417 V CA -0.760 61.495 62.300 -0.075 0.000 0.984 417 V CB 1.819 33.523 31.823 -0.198 0.000 1.021 417 V HN -0.000 nan 8.190 nan 0.000 0.467 418 T N 5.265 119.779 114.554 -0.067 0.000 2.788 418 T HA 0.461 4.811 4.350 0.001 0.000 0.296 418 T C -2.648 172.001 174.700 -0.085 0.000 1.009 418 T CA -0.861 61.207 62.100 -0.053 0.000 0.949 418 T CB 1.293 70.124 68.868 -0.060 0.000 0.946 418 T HN 0.794 nan 8.240 nan 0.000 0.453 419 P HA 0.262 nan 4.420 nan 0.000 0.276 419 P C -0.674 176.570 177.300 -0.094 0.000 1.243 419 P CA -0.259 62.783 63.100 -0.097 0.000 0.768 419 P CB 1.128 32.799 31.700 -0.048 0.000 0.856 420 V N 5.263 125.104 119.914 -0.121 0.000 2.735 420 V HA 0.442 4.562 4.120 0.001 0.000 0.310 420 V C -0.317 175.717 176.094 -0.101 0.000 1.061 420 V CA -1.296 60.938 62.300 -0.109 0.000 0.913 420 V CB 2.186 33.927 31.823 -0.136 0.000 1.005 420 V HN 0.490 nan 8.190 nan 0.000 0.428 421 M N 5.240 124.797 119.600 -0.071 0.000 2.216 421 M HA 0.507 4.987 4.480 0.001 0.000 0.356 421 M C -1.055 175.227 176.300 -0.030 0.000 1.205 421 M CA -0.134 55.137 55.300 -0.049 0.000 1.122 421 M CB 1.130 33.709 32.600 -0.035 0.000 1.571 421 M HN 0.719 nan 8.290 nan 0.000 0.464 422 Q N 2.474 122.276 119.800 0.004 0.000 2.421 422 Q HA 0.453 4.793 4.340 0.001 0.000 0.280 422 Q C -1.192 174.868 176.000 0.099 0.000 1.085 422 Q CA -0.566 55.289 55.803 0.087 0.000 0.807 422 Q CB 2.348 31.195 28.738 0.180 0.000 1.405 422 Q HN 0.608 nan 8.270 nan 0.000 0.419 423 T N 2.046 116.681 114.554 0.134 0.000 2.749 423 T HA 0.462 4.812 4.350 0.001 0.000 0.287 423 T C 0.156 174.921 174.700 0.108 0.000 0.970 423 T CA -0.431 61.724 62.100 0.092 0.000 0.980 423 T CB 0.315 69.222 68.868 0.066 0.000 0.924 423 T HN 0.239 nan 8.240 nan 0.000 0.456 424 I N 4.471 125.085 120.570 0.074 0.000 2.331 424 I HA 0.396 4.566 4.170 0.001 0.000 0.292 424 I C -0.081 176.101 176.117 0.109 0.000 0.998 424 I CA -0.708 60.634 61.300 0.070 0.000 1.267 424 I CB 1.205 39.205 38.000 -0.001 0.000 1.386 424 I HN 0.305 nan 8.210 nan 0.000 0.476 425 V N 7.219 127.214 119.914 0.135 0.000 2.487 425 V HA 0.517 4.637 4.120 0.001 0.000 0.298 425 V C -0.095 176.111 176.094 0.187 0.000 1.028 425 V CA -0.727 61.655 62.300 0.137 0.000 0.860 425 V CB 2.440 34.315 31.823 0.086 0.000 0.991 425 V HN 0.421 nan 8.190 nan 0.000 0.427 426 V N 4.720 124.771 119.914 0.229 0.000 2.540 426 V HA 0.577 4.698 4.120 0.001 0.000 0.302 426 V C -0.161 176.096 176.094 0.271 0.000 1.035 426 V CA -0.922 61.538 62.300 0.268 0.000 0.873 426 V CB 1.949 33.968 31.823 0.327 0.000 0.992 426 V HN 0.755 nan 8.190 nan 0.000 0.428 427 K N 2.732 123.274 120.400 0.235 0.000 2.123 427 K HA 0.468 4.788 4.320 0.001 0.000 0.248 427 K C 0.277 177.024 176.600 0.245 0.000 0.969 427 K CA -0.704 55.708 56.287 0.208 0.000 0.882 427 K CB 0.798 33.384 32.500 0.143 0.000 1.080 427 K HN 0.721 nan 8.250 nan 0.000 0.441 428 N N -0.567 118.253 118.700 0.199 0.000 2.716 428 N HA -0.160 4.581 4.740 0.001 0.000 0.250 428 N C -0.609 174.958 175.510 0.095 0.000 1.033 428 N CA 0.477 53.623 53.050 0.161 0.000 0.727 428 N CB -1.714 36.873 38.487 0.166 0.000 0.950 428 N HN 0.235 nan 8.380 nan 0.000 0.541 429 V N 1.626 121.562 119.914 0.037 0.000 2.405 429 V HA 0.157 4.277 4.120 0.001 0.000 0.264 429 V C -1.181 174.649 176.094 -0.441 0.000 1.048 429 V CA -1.000 61.060 62.300 -0.400 0.000 0.966 429 V CB 0.969 32.548 31.823 -0.406 0.000 1.015 429 V HN 0.110 nan 8.190 nan 0.000 0.477 430 P HA 0.108 nan 4.420 nan 0.000 0.241 430 P C 0.140 177.215 177.300 -0.376 0.000 1.760 430 P CA -0.037 62.832 63.100 -0.384 0.000 1.081 430 P CB -0.389 31.109 31.700 -0.338 0.000 1.975 431 T N -0.948 113.426 114.554 -0.299 0.000 2.928 431 T HA 0.464 4.815 4.350 0.001 0.000 0.284 431 T C 0.082 174.697 174.700 -0.141 0.000 1.008 431 T CA -0.582 61.362 62.100 -0.259 0.000 1.057 431 T CB 1.688 70.391 68.868 -0.274 0.000 1.018 431 T HN 0.107 nan 8.240 nan 0.000 0.493 432 T N 1.258 115.739 114.554 -0.122 0.000 2.932 432 T HA 0.505 4.855 4.350 0.001 0.000 0.289 432 T C 0.107 174.770 174.700 -0.062 0.000 1.039 432 T CA -1.114 60.938 62.100 -0.080 0.000 1.024 432 T CB 0.786 69.613 68.868 -0.069 0.000 1.090 432 T HN 0.796 nan 8.240 nan 0.000 0.496 433 I N 2.991 123.531 120.570 -0.049 0.000 2.996 433 I HA 0.217 4.387 4.170 0.001 0.000 0.310 433 I C 1.336 177.437 176.117 -0.026 0.000 1.225 433 I CA 2.199 63.478 61.300 -0.035 0.000 1.442 433 I CB -0.164 37.817 38.000 -0.031 0.000 1.334 433 I HN 1.075 nan 8.210 nan 0.000 0.550 434 G N 4.723 113.516 108.800 -0.011 0.000 2.234 434 G HA2 -0.224 3.736 3.960 0.001 0.000 0.235 434 G HA3 -0.224 3.736 3.960 0.001 0.000 0.235 434 G C -0.065 174.826 174.900 -0.015 0.000 0.997 434 G CA 0.067 45.163 45.100 -0.006 0.000 0.623 434 G HN 0.652 nan 8.290 nan 0.000 0.514 435 D N 1.768 122.144 120.400 -0.040 0.000 2.302 435 D HA 0.561 5.201 4.640 0.001 0.000 0.248 435 D C 0.784 177.013 176.300 -0.118 0.000 1.094 435 D CA 1.061 55.002 54.000 -0.098 0.000 0.897 435 D CB 1.398 42.095 40.800 -0.171 0.000 1.200 435 D HN 0.465 nan 8.370 nan 0.000 0.429 436 T N -1.865 112.587 114.554 -0.169 0.000 2.887 436 T HA 0.634 4.985 4.350 0.001 0.000 0.288 436 T C -0.235 174.188 174.700 -0.461 0.000 1.021 436 T CA -0.892 61.064 62.100 -0.241 0.000 1.000 436 T CB 1.316 70.163 68.868 -0.035 0.000 1.034 436 T HN 0.009 nan 8.240 nan 0.000 0.467 437 V N 2.549 121.974 119.914 -0.814 0.000 2.547 437 V HA 0.620 4.740 4.120 0.001 0.000 0.299 437 V C -1.150 174.606 176.094 -0.563 0.000 1.040 437 V CA -0.681 61.190 62.300 -0.715 0.000 0.913 437 V CB 0.875 32.093 31.823 -1.009 0.000 0.992 437 V HN 0.905 nan 8.190 nan 0.000 0.449 438 Y N 3.647 123.522 120.300 -0.708 0.000 2.638 438 Y HA 0.788 5.339 4.550 0.001 0.000 0.339 438 Y C -0.010 175.598 175.900 -0.486 0.000 1.084 438 Y CA -1.137 56.580 58.100 -0.639 0.000 1.068 438 Y CB 2.004 39.897 38.460 -0.946 0.000 1.294 438 Y HN 0.644 nan 8.280 nan 0.000 0.480 439 I N -1.351 119.243 120.570 0.040 0.000 2.730 439 I HA 0.906 5.076 4.170 0.001 0.000 0.298 439 I C -0.880 175.464 176.117 0.379 0.000 1.089 439 I CA -0.621 60.832 61.300 0.254 0.000 1.041 439 I CB 2.574 40.704 38.000 0.216 0.000 1.235 439 I HN 0.518 nan 8.210 nan 0.000 0.423 440 T N 2.373 117.234 114.554 0.512 0.000 2.900 440 T HA 0.854 5.205 4.350 0.001 0.000 0.303 440 T C -0.621 174.138 174.700 0.097 0.000 1.142 440 T CA -0.209 62.118 62.100 0.378 0.000 1.007 440 T CB 1.764 70.983 68.868 0.584 0.000 1.156 440 T HN 1.224 nan 8.240 nan 0.000 0.490 441 G N 1.659 110.243 108.800 -0.361 0.000 2.727 441 G HA2 0.421 4.381 3.960 0.001 0.000 0.289 441 G HA3 0.421 4.381 3.960 0.001 0.000 0.289 441 G C 0.578 174.610 174.900 -1.448 0.000 1.418 441 G CA -0.300 44.206 45.100 -0.989 0.000 0.818 441 G HN 0.680 nan 8.290 nan 0.000 0.486 442 N N -0.399 117.531 118.700 -1.282 0.000 2.166 442 N HA -0.085 4.655 4.740 0.001 0.000 0.186 442 N C 0.824 176.129 175.510 -0.341 0.000 1.019 442 N CA 0.791 53.407 53.050 -0.723 0.000 0.856 442 N CB -0.138 38.290 38.487 -0.098 0.000 0.993 442 N HN 0.444 nan 8.380 nan 0.000 0.426 443 R N -0.487 119.851 120.500 -0.270 0.000 2.560 443 R HA 0.453 4.793 4.340 0.001 0.000 0.270 443 R C 1.182 177.391 176.300 -0.151 0.000 1.074 443 R CA 0.135 56.133 56.100 -0.169 0.000 1.140 443 R CB 0.614 30.815 30.300 -0.165 0.000 1.073 443 R HN 0.213 nan 8.270 nan 0.000 0.527 444 A N 2.026 124.799 122.820 -0.079 0.000 2.024 444 A HA -0.190 4.131 4.320 0.001 0.000 0.220 444 A C 1.576 179.129 177.584 -0.051 0.000 1.164 444 A CA 1.551 53.573 52.037 -0.025 0.000 0.643 444 A CB -0.275 18.757 19.000 0.054 0.000 0.806 444 A HN 0.799 nan 8.150 nan 0.000 0.451 445 E N -0.504 119.602 120.200 -0.156 0.000 2.338 445 E HA -0.005 4.346 4.350 0.001 0.000 0.197 445 E C 1.192 177.678 176.600 -0.190 0.000 1.007 445 E CA 0.638 56.873 56.400 -0.275 0.000 0.849 445 E CB -0.123 29.278 29.700 -0.498 0.000 0.774 445 E HN 0.629 nan 8.360 nan 0.000 0.506 446 L N -1.249 119.875 121.223 -0.166 0.000 2.769 446 L HA 0.314 4.654 4.340 0.001 0.000 0.240 446 L C 1.069 177.903 176.870 -0.059 0.000 1.163 446 L CA 0.156 54.917 54.840 -0.133 0.000 0.962 446 L CB 0.509 42.451 42.059 -0.195 0.000 1.258 446 L HN 0.301 nan 8.230 nan 0.000 0.513 447 G N -0.844 107.940 108.800 -0.028 0.000 2.176 447 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 447 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 447 G C 0.558 175.554 174.900 0.159 0.000 0.979 447 G CA 0.116 45.290 45.100 0.123 0.000 0.641 447 G HN 0.239 nan 8.290 nan 0.000 0.530 448 S N -1.810 113.880 115.700 -0.017 0.000 3.631 448 S HA -0.291 4.179 4.470 0.001 0.000 0.366 448 S C 1.115 175.794 174.600 0.131 0.000 0.993 448 S CA 1.705 59.888 58.200 -0.028 0.000 1.167 448 S CB -2.121 61.137 63.200 0.097 0.000 0.909 448 S HN 1.841 nan 8.310 nan 0.000 0.478 449 W N -2.036 119.343 121.300 0.132 0.000 2.323 449 W HA -0.274 4.387 4.660 0.001 0.000 0.261 449 W C 0.390 176.981 176.519 0.121 0.000 1.029 449 W CA 0.580 57.996 57.345 0.119 0.000 0.499 449 W CB -1.582 27.897 29.460 0.031 0.000 2.045 449 W HN 0.644 nan 8.180 nan 0.000 1.374 450 D N 0.526 121.103 120.400 0.296 0.000 2.424 450 D HA 0.254 4.894 4.640 0.001 0.000 0.244 450 D C 1.354 177.736 176.300 0.138 0.000 1.134 450 D CA 1.503 55.602 54.000 0.165 0.000 0.881 450 D CB 1.105 41.950 40.800 0.075 0.000 1.191 450 D HN 0.086 nan 8.370 nan 0.000 0.445 451 T N 0.089 114.645 114.554 0.002 0.000 2.985 451 T HA 0.127 4.478 4.350 0.001 0.000 0.254 451 T C 1.382 176.030 174.700 -0.086 0.000 1.021 451 T CA -0.314 61.710 62.100 -0.127 0.000 0.957 451 T CB 0.198 68.761 68.868 -0.509 0.000 1.047 451 T HN 0.132 nan 8.240 nan 0.000 0.511 452 K N 2.230 122.574 120.400 -0.092 0.000 2.005 452 K HA 0.043 4.363 4.320 0.001 0.000 0.206 452 K C 2.348 178.888 176.600 -0.100 0.000 1.044 452 K CA 1.717 57.941 56.287 -0.105 0.000 0.942 452 K CB -0.218 32.214 32.500 -0.113 0.000 0.727 452 K HN 0.753 nan 8.250 nan 0.000 0.439 453 Q N -1.996 117.713 119.800 -0.152 0.000 2.288 453 Q HA 0.131 4.471 4.340 0.001 0.000 0.256 453 Q C 1.047 177.102 176.000 0.092 0.000 0.835 453 Q CA 0.039 55.785 55.803 -0.095 0.000 0.958 453 Q CB 0.175 28.811 28.738 -0.170 0.000 1.125 453 Q HN 0.107 nan 8.270 nan 0.000 0.513 454 Y N 1.962 122.274 120.300 0.020 0.000 2.462 454 Y HA 0.342 4.892 4.550 0.001 0.000 0.261 454 Y C -1.678 174.271 175.900 0.082 0.000 1.146 454 Y CA -2.433 55.680 58.100 0.021 0.000 1.283 454 Y CB -0.863 37.607 38.460 0.017 0.000 1.090 454 Y HN 0.111 nan 8.280 nan 0.000 0.526 455 P HA 0.022 nan 4.420 nan 0.000 0.271 455 P C -0.183 177.315 177.300 0.329 0.000 1.233 455 P CA 0.419 63.724 63.100 0.342 0.000 0.789 455 P CB 1.474 33.430 31.700 0.426 0.000 0.951 456 I N 0.745 121.477 120.570 0.271 0.000 2.339 456 I HA 0.253 4.423 4.170 0.001 0.000 0.290 456 I C 0.936 177.049 176.117 -0.006 0.000 0.994 456 I CA -0.664 60.715 61.300 0.132 0.000 1.191 456 I CB 1.280 39.310 38.000 0.050 0.000 1.343 456 I HN 0.319 nan 8.210 nan 0.000 0.458 457 Q N 6.223 125.895 119.800 -0.213 0.000 2.314 457 Q HA 0.470 4.811 4.340 0.001 0.000 0.258 457 Q C -1.229 174.535 176.000 -0.393 0.000 0.954 457 Q CA -0.337 55.045 55.803 -0.702 0.000 0.890 457 Q CB 1.032 29.284 28.738 -0.810 0.000 1.210 457 Q HN 0.584 nan 8.270 nan 0.000 0.410 458 L N 3.286 124.266 121.223 -0.404 0.000 2.332 458 L HA 0.491 4.831 4.340 0.001 0.000 0.269 458 L C -1.017 175.791 176.870 -0.104 0.000 1.016 458 L CA -1.058 53.753 54.840 -0.048 0.000 0.809 458 L CB 0.943 43.084 42.059 0.137 0.000 1.280 458 L HN 0.664 nan 8.230 nan 0.000 0.447 459 Y N -0.630 119.764 120.300 0.156 0.000 2.446 459 Y HA 0.298 4.848 4.550 0.001 0.000 0.345 459 Y C -0.272 175.434 175.900 -0.324 0.000 0.984 459 Y CA -0.643 57.453 58.100 -0.006 0.000 1.058 459 Y CB 1.506 39.922 38.460 -0.073 0.000 1.220 459 Y HN 0.283 nan 8.280 nan 0.000 0.455 460 Y N 2.930 122.667 120.300 -0.938 0.000 2.511 460 Y HA 0.132 4.683 4.550 0.001 0.000 0.332 460 Y C -0.060 175.526 175.900 -0.524 0.000 1.177 460 Y CA -0.130 57.208 58.100 -1.271 0.000 1.422 460 Y CB 0.517 38.067 38.460 -1.516 0.000 1.271 460 Y HN 0.553 nan 8.280 nan 0.000 0.550 461 D N 3.751 123.493 120.400 -1.096 0.000 2.454 461 D HA 0.108 4.748 4.640 0.001 0.000 0.225 461 D C 0.679 176.429 176.300 -0.917 0.000 1.081 461 D CA 0.087 53.657 54.000 -0.716 0.000 0.864 461 D CB 1.052 41.590 40.800 -0.438 0.000 1.040 461 D HN 0.711 nan 8.370 nan 0.000 0.517 462 S N 3.156 118.546 115.700 -0.517 0.000 2.399 462 S HA -0.217 4.254 4.470 0.001 0.000 0.231 462 S C 1.398 175.993 174.600 -0.009 0.000 1.022 462 S CA 0.943 59.042 58.200 -0.168 0.000 0.983 462 S CB -0.342 62.933 63.200 0.125 0.000 0.803 462 S HN 0.528 nan 8.310 nan 0.000 0.480 463 H N 1.627 120.573 119.070 -0.206 0.000 2.395 463 H HA 0.276 4.832 4.556 0.001 0.000 0.299 463 H C 2.134 177.382 175.328 -0.134 0.000 1.070 463 H CA 1.183 57.151 56.048 -0.132 0.000 1.356 463 H CB -0.367 29.331 29.762 -0.108 0.000 1.401 463 H HN 0.457 nan 8.280 nan 0.000 0.524 464 S N -0.501 115.162 115.700 -0.061 0.000 2.503 464 S HA 0.046 4.516 4.470 0.001 0.000 0.215 464 S C 0.102 174.634 174.600 -0.115 0.000 1.003 464 S CA 0.071 58.222 58.200 -0.083 0.000 0.910 464 S CB 0.097 63.238 63.200 -0.097 0.000 0.790 464 S HN 0.496 nan 8.310 nan 0.000 0.514 465 N N 2.461 121.020 118.700 -0.236 0.000 2.746 465 N HA -0.150 4.591 4.740 0.001 0.000 0.250 465 N C -1.377 174.079 175.510 -0.089 0.000 1.055 465 N CA 1.033 53.984 53.050 -0.164 0.000 0.699 465 N CB -0.985 37.526 38.487 0.040 0.000 0.919 465 N HN 0.690 nan 8.380 nan 0.000 0.548 466 D N -2.126 118.095 120.400 -0.300 0.000 2.677 466 D HA 0.581 5.222 4.640 0.001 0.000 0.298 466 D C -1.345 174.862 176.300 -0.155 0.000 1.250 466 D CA -0.712 53.269 54.000 -0.030 0.000 0.888 466 D CB 0.295 41.120 40.800 0.041 0.000 1.397 466 D HN 0.086 nan 8.370 nan 0.000 0.461 467 W N 0.409 121.739 121.300 0.051 0.000 2.417 467 W HA 0.606 5.266 4.660 0.001 0.000 0.315 467 W C 0.313 176.856 176.519 0.040 0.000 1.045 467 W CA -0.531 56.850 57.345 0.060 0.000 1.221 467 W CB 1.455 30.962 29.460 0.079 0.000 1.309 467 W HN 0.516 nan 8.180 nan 0.000 0.453 468 R N 2.281 122.885 120.500 0.172 0.000 2.831 468 R HA 1.010 5.350 4.340 0.001 0.000 0.266 468 R C -0.535 175.847 176.300 0.137 0.000 1.051 468 R CA -1.366 54.811 56.100 0.129 0.000 0.943 468 R CB 1.855 32.186 30.300 0.050 0.000 1.228 468 R HN 0.566 nan 8.270 nan 0.000 0.467 469 G N 0.463 109.325 108.800 0.104 0.000 2.556 469 G HA2 0.238 4.199 3.960 0.001 0.000 0.294 469 G HA3 0.238 4.199 3.960 0.001 0.000 0.294 469 G C -1.938 172.994 174.900 0.054 0.000 1.516 469 G CA -0.985 44.179 45.100 0.106 0.000 0.824 469 G HN 0.416 nan 8.290 nan 0.000 0.535 470 N N 0.011 118.727 118.700 0.027 0.000 2.408 470 N HA 0.522 5.262 4.740 0.001 0.000 0.257 470 N C -0.219 175.292 175.510 0.002 0.000 1.064 470 N CA -0.169 52.886 53.050 0.009 0.000 0.952 470 N CB 1.847 40.326 38.487 -0.013 0.000 1.093 470 N HN 0.349 nan 8.380 nan 0.000 0.490 471 V N 1.956 121.865 119.914 -0.009 0.000 2.555 471 V HA 0.374 4.494 4.120 0.001 0.000 0.302 471 V C 0.085 176.145 176.094 -0.056 0.000 1.038 471 V CA -0.982 61.295 62.300 -0.037 0.000 0.887 471 V CB 2.175 33.958 31.823 -0.066 0.000 0.991 471 V HN 0.257 nan 8.190 nan 0.000 0.434 472 V N 5.975 125.844 119.914 -0.075 0.000 2.368 472 V HA 0.334 4.454 4.120 0.001 0.000 0.266 472 V C -0.095 175.908 176.094 -0.152 0.000 1.045 472 V CA -0.215 62.025 62.300 -0.099 0.000 0.899 472 V CB 0.703 32.475 31.823 -0.086 0.000 1.006 472 V HN 0.470 nan 8.190 nan 0.000 0.470 473 L N 7.364 128.487 121.223 -0.166 0.000 2.313 473 L HA 0.659 4.999 4.340 0.001 0.000 0.268 473 L C -2.314 174.408 176.870 -0.248 0.000 1.010 473 L CA -2.502 52.209 54.840 -0.214 0.000 0.814 473 L CB 1.863 43.812 42.059 -0.183 0.000 1.304 473 L HN 0.343 nan 8.230 nan 0.000 0.441 474 P HA 0.193 nan 4.420 nan 0.000 0.281 474 P C -0.693 176.468 177.300 -0.231 0.000 1.286 474 P CA -0.385 62.542 63.100 -0.288 0.000 0.772 474 P CB 0.860 32.354 31.700 -0.343 0.000 0.862 475 A N 3.983 126.681 122.820 -0.203 0.000 2.498 475 A HA 0.040 4.361 4.320 0.001 0.000 0.239 475 A C 0.829 178.308 177.584 -0.174 0.000 1.068 475 A CA 0.069 51.988 52.037 -0.196 0.000 0.766 475 A CB -0.790 18.115 19.000 -0.157 0.000 1.003 475 A HN 0.688 nan 8.150 nan 0.000 0.497 476 E N -0.654 119.435 120.200 -0.184 0.000 2.586 476 E HA -0.185 4.166 4.350 0.001 0.000 0.259 476 E C -0.387 176.143 176.600 -0.117 0.000 1.107 476 E CA 0.714 57.029 56.400 -0.141 0.000 0.754 476 E CB -0.902 28.734 29.700 -0.107 0.000 1.335 476 E HN 0.577 nan 8.360 nan 0.000 0.411 477 R N 0.339 120.761 120.500 -0.129 0.000 2.740 477 R HA 0.381 4.722 4.340 0.001 0.000 0.282 477 R C -0.269 175.997 176.300 -0.057 0.000 0.969 477 R CA -1.127 54.914 56.100 -0.097 0.000 0.918 477 R CB 1.037 31.261 30.300 -0.128 0.000 1.175 477 R HN -0.042 nan 8.270 nan 0.000 0.464 478 N N 2.036 120.727 118.700 -0.016 0.000 2.497 478 N HA 0.314 5.054 4.740 0.001 0.000 0.271 478 N C -0.079 175.461 175.510 0.051 0.000 1.142 478 N CA -0.079 52.995 53.050 0.041 0.000 0.965 478 N CB 0.605 39.120 38.487 0.046 0.000 1.077 478 N HN 0.461 nan 8.380 nan 0.000 0.462 479 I N -2.184 118.461 120.570 0.124 0.000 2.828 479 I HA 0.623 4.793 4.170 0.001 0.000 0.302 479 I C -0.655 175.593 176.117 0.219 0.000 1.101 479 I CA -0.819 60.559 61.300 0.129 0.000 1.031 479 I CB 2.509 40.573 38.000 0.106 0.000 1.231 479 I HN 0.196 nan 8.210 nan 0.000 0.427 480 E N 4.645 124.947 120.200 0.171 0.000 2.234 480 E HA 0.634 4.984 4.350 0.001 0.000 0.266 480 E C -1.659 175.047 176.600 0.176 0.000 0.877 480 E CA -0.589 55.920 56.400 0.180 0.000 0.758 480 E CB 2.686 32.515 29.700 0.215 0.000 1.170 480 E HN 0.625 nan 8.360 nan 0.000 0.415 481 F N -0.200 119.771 119.950 0.036 0.000 2.711 481 F HA 0.703 5.231 4.527 0.001 0.000 0.313 481 F C -1.305 174.637 175.800 0.237 0.000 1.141 481 F CA -1.105 56.913 58.000 0.030 0.000 0.941 481 F CB 1.810 40.775 39.000 -0.059 0.000 1.349 481 F HN 0.125 nan 8.300 nan 0.000 0.464 482 K N 1.189 121.870 120.400 0.468 0.000 2.542 482 K HA 0.765 5.086 4.320 0.001 0.000 0.259 482 K C -1.343 175.602 176.600 0.574 0.000 0.932 482 K CA -0.880 55.638 56.287 0.386 0.000 0.820 482 K CB 2.508 35.276 32.500 0.447 0.000 1.345 482 K HN 1.046 nan 8.250 nan 0.000 0.432 483 A N 2.403 125.446 122.820 0.373 0.000 2.286 483 A HA 0.800 5.121 4.320 0.001 0.000 0.286 483 A C -0.874 176.938 177.584 0.380 0.000 1.097 483 A CA -0.290 51.953 52.037 0.344 0.000 0.821 483 A CB 0.027 19.210 19.000 0.304 0.000 1.076 483 A HN 0.626 nan 8.150 nan 0.000 0.490 484 F N -1.253 118.763 119.950 0.109 0.000 2.668 484 F HA 0.754 5.281 4.527 0.001 0.000 0.309 484 F C -1.311 174.460 175.800 -0.048 0.000 1.117 484 F CA -1.275 56.655 58.000 -0.117 0.000 0.951 484 F CB 0.943 39.300 39.000 -1.071 0.000 1.323 484 F HN 0.399 nan 8.300 nan 0.000 0.451 485 I N 2.475 123.092 120.570 0.077 0.000 2.460 485 I HA 0.443 4.613 4.170 0.001 0.000 0.298 485 I C -0.493 175.597 176.117 -0.046 0.000 0.989 485 I CA -0.841 60.376 61.300 -0.137 0.000 1.173 485 I CB 1.965 39.833 38.000 -0.221 0.000 1.338 485 I HN 0.570 nan 8.210 nan 0.000 0.456 486 K N 3.910 124.253 120.400 -0.094 0.000 2.270 486 K HA 0.444 4.765 4.320 0.001 0.000 0.255 486 K C -0.267 176.300 176.600 -0.056 0.000 0.936 486 K CA -0.531 55.728 56.287 -0.046 0.000 0.809 486 K CB 2.159 34.615 32.500 -0.073 0.000 1.131 486 K HN 0.790 nan 8.250 nan 0.000 0.427 487 S N 1.642 117.316 115.700 -0.044 0.000 2.661 487 S HA 0.172 4.642 4.470 0.001 0.000 0.265 487 S C 0.992 175.579 174.600 -0.023 0.000 1.225 487 S CA -0.447 57.729 58.200 -0.039 0.000 0.986 487 S CB 0.951 64.131 63.200 -0.033 0.000 1.008 487 S HN 0.517 nan 8.310 nan 0.000 0.565 488 K N 0.971 121.361 120.400 -0.017 0.000 2.063 488 K HA -0.148 4.172 4.320 0.001 0.000 0.208 488 K C 1.617 178.216 176.600 -0.002 0.000 1.048 488 K CA 2.039 58.323 56.287 -0.005 0.000 0.928 488 K CB -0.627 31.870 32.500 -0.005 0.000 0.713 488 K HN 0.894 nan 8.250 nan 0.000 0.442 489 D N -1.350 119.046 120.400 -0.007 0.000 2.371 489 D HA 0.019 4.659 4.640 0.001 0.000 0.221 489 D C 0.787 177.081 176.300 -0.011 0.000 0.986 489 D CA 0.627 54.623 54.000 -0.006 0.000 0.899 489 D CB 0.233 41.029 40.800 -0.007 0.000 0.902 489 D HN 0.228 nan 8.370 nan 0.000 0.530 490 G N -0.638 108.152 108.800 -0.017 0.000 2.165 490 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 490 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 490 G C 0.116 174.990 174.900 -0.043 0.000 1.035 490 G CA 0.161 45.243 45.100 -0.031 0.000 0.744 490 G HN 0.569 nan 8.290 nan 0.000 0.501 491 T N -0.321 114.211 114.554 -0.037 0.000 2.888 491 T HA 0.549 4.900 4.350 0.001 0.000 0.284 491 T C 0.641 175.314 174.700 -0.045 0.000 1.017 491 T CA -0.178 61.898 62.100 -0.041 0.000 1.022 491 T CB 1.505 70.356 68.868 -0.029 0.000 1.013 491 T HN 0.701 nan 8.240 nan 0.000 0.465 492 V N 6.987 126.860 119.914 -0.068 0.000 2.425 492 V HA 0.126 4.246 4.120 0.001 0.000 0.276 492 V C 1.404 177.464 176.094 -0.058 0.000 1.017 492 V CA 0.349 62.590 62.300 -0.097 0.000 1.062 492 V CB 0.368 32.050 31.823 -0.236 0.000 0.997 492 V HN 0.908 nan 8.190 nan 0.000 0.476 493 K N 2.788 123.166 120.400 -0.036 0.000 2.044 493 K HA 0.085 4.406 4.320 0.001 0.000 0.204 493 K C 0.748 177.371 176.600 0.038 0.000 1.045 493 K CA 1.240 57.523 56.287 -0.007 0.000 0.951 493 K CB 0.218 32.703 32.500 -0.024 0.000 0.738 493 K HN 0.825 nan 8.250 nan 0.000 0.443 494 S N -1.530 114.206 115.700 0.060 0.000 2.643 494 S HA 0.466 4.936 4.470 0.001 0.000 0.270 494 S C -1.864 172.864 174.600 0.215 0.000 1.166 494 S CA -1.171 57.152 58.200 0.204 0.000 0.815 494 S CB 0.910 64.310 63.200 0.334 0.000 1.139 494 S HN 0.235 nan 8.310 nan 0.000 0.472 495 W N 0.768 122.207 121.300 0.231 0.000 2.799 495 W HA 0.596 5.257 4.660 0.000 0.000 0.349 495 W C -0.028 176.148 176.519 -0.570 0.000 1.100 495 W CA -0.624 56.721 57.345 -0.001 0.000 1.174 495 W CB 1.594 31.013 29.460 -0.069 0.000 1.427 495 W HN 0.923 nan 8.180 nan 0.000 0.547 496 Q N 0.966 120.360 119.800 -0.677 0.000 2.330 496 Q HA 0.032 4.373 4.340 0.001 0.000 0.279 496 Q C 0.888 176.543 176.000 -0.575 0.000 1.024 496 Q CA 0.793 55.853 55.803 -1.238 0.000 0.900 496 Q CB 1.177 29.520 28.738 -0.658 0.000 1.221 496 Q HN 0.667 nan 8.270 nan 0.000 0.396 497 T N 4.005 118.215 114.554 -0.573 0.000 2.665 497 T HA -0.113 4.237 4.350 0.001 0.000 0.268 497 T C 0.857 175.433 174.700 -0.207 0.000 1.035 497 T CA 1.441 63.376 62.100 -0.274 0.000 1.151 497 T CB -0.153 68.605 68.868 -0.183 0.000 0.862 497 T HN 0.656 nan 8.240 nan 0.000 0.438 498 I N 0.411 120.858 120.570 -0.205 0.000 2.441 498 I HA 0.517 4.687 4.170 0.001 0.000 0.295 498 I C -0.312 175.700 176.117 -0.174 0.000 0.994 498 I CA -1.411 59.792 61.300 -0.161 0.000 1.144 498 I CB 1.077 39.006 38.000 -0.119 0.000 1.314 498 I HN 0.079 nan 8.210 nan 0.000 0.445 499 Q N 4.382 124.085 119.800 -0.162 0.000 2.313 499 Q HA 0.153 4.493 4.340 0.001 0.000 0.266 499 Q C -0.720 175.150 176.000 -0.216 0.000 0.989 499 Q CA -0.235 55.472 55.803 -0.160 0.000 0.890 499 Q CB 0.865 29.537 28.738 -0.111 0.000 1.200 499 Q HN 0.566 nan 8.270 nan 0.000 0.396 500 Q N 1.497 121.042 119.800 -0.426 0.000 2.205 500 Q HA 0.515 4.856 4.340 0.001 0.000 0.249 500 Q C -0.835 174.849 176.000 -0.528 0.000 0.948 500 Q CA -0.374 55.061 55.803 -0.613 0.000 0.895 500 Q CB 2.065 30.070 28.738 -1.222 0.000 1.249 500 Q HN 0.821 nan 8.270 nan 0.000 0.458 501 S N -0.740 114.839 115.700 -0.203 0.000 2.607 501 S HA 0.668 5.139 4.470 0.001 0.000 0.273 501 S C -1.667 173.120 174.600 0.312 0.000 1.148 501 S CA -0.892 57.363 58.200 0.092 0.000 0.833 501 S CB 1.620 64.876 63.200 0.093 0.000 1.130 501 S HN 0.589 nan 8.310 nan 0.000 0.470 502 W N 2.305 123.733 121.300 0.214 0.000 2.664 502 W HA 0.488 5.148 4.660 0.001 0.000 0.314 502 W C -1.666 174.916 176.519 0.105 0.000 1.010 502 W CA -1.171 56.295 57.345 0.201 0.000 1.306 502 W CB 1.207 30.780 29.460 0.190 0.000 1.254 502 W HN 0.749 nan 8.180 nan 0.000 0.404 503 N N 6.239 125.163 118.700 0.374 0.000 2.707 503 N HA 0.352 5.093 4.740 0.001 0.000 0.235 503 N C -2.224 173.360 175.510 0.124 0.000 1.028 503 N CA -0.757 52.404 53.050 0.185 0.000 0.906 503 N CB 1.464 40.035 38.487 0.141 0.000 1.131 503 N HN 0.168 nan 8.380 nan 0.000 0.509 504 P HA 0.398 nan 4.420 nan 0.000 0.307 504 P C -0.491 176.675 177.300 -0.224 0.000 1.307 504 P CA -0.594 62.488 63.100 -0.030 0.000 0.814 504 P CB 1.323 32.983 31.700 -0.067 0.000 1.311 505 V N 2.911 122.626 119.914 -0.332 0.000 2.479 505 V HA 0.133 4.253 4.120 0.001 0.000 0.281 505 V C -1.676 174.043 176.094 -0.625 0.000 1.031 505 V CA -1.028 60.824 62.300 -0.747 0.000 1.038 505 V CB 0.032 31.561 31.823 -0.489 0.000 0.981 505 V HN 0.586 nan 8.190 nan 0.000 0.478 506 P HA -0.005 nan 4.420 nan 0.000 0.269 506 P C 0.528 177.642 177.300 -0.310 0.000 1.215 506 P CA -0.285 62.572 63.100 -0.404 0.000 0.780 506 P CB 1.099 32.600 31.700 -0.331 0.000 0.898 507 L N 1.283 122.390 121.223 -0.193 0.000 2.465 507 L HA 0.073 4.414 4.340 0.001 0.000 0.224 507 L C 0.985 177.784 176.870 -0.119 0.000 1.145 507 L CA 1.368 56.121 54.840 -0.145 0.000 0.834 507 L CB -0.788 41.211 42.059 -0.101 0.000 0.944 507 L HN 0.343 nan 8.230 nan 0.000 0.451 508 K N -0.672 119.658 120.400 -0.117 0.000 2.207 508 K HA 0.294 4.614 4.320 0.001 0.000 0.255 508 K C -0.549 176.005 176.600 -0.076 0.000 0.941 508 K CA -0.561 55.680 56.287 -0.077 0.000 0.825 508 K CB 1.247 33.719 32.500 -0.047 0.000 1.119 508 K HN -0.095 nan 8.250 nan 0.000 0.430 509 T N 3.082 117.608 114.554 -0.047 0.000 2.867 509 T HA 0.074 4.425 4.350 0.001 0.000 0.297 509 T C 0.313 175.027 174.700 0.024 0.000 0.989 509 T CA 0.202 62.291 62.100 -0.019 0.000 1.159 509 T CB 0.457 69.318 68.868 -0.012 0.000 0.928 509 T HN 0.856 nan 8.240 nan 0.000 0.538 510 T N -0.327 114.276 114.554 0.081 0.000 2.606 510 T HA 0.752 5.102 4.350 0.001 0.000 0.232 510 T C -0.584 174.253 174.700 0.227 0.000 0.853 510 T CA -0.400 61.788 62.100 0.147 0.000 1.301 510 T CB 1.153 70.136 68.868 0.192 0.000 1.633 510 T HN 0.710 nan 8.240 nan 0.000 0.448 511 S N -0.005 115.878 115.700 0.305 0.000 2.547 511 S HA 0.538 5.008 4.470 0.001 0.000 0.270 511 S C -1.695 172.979 174.600 0.124 0.000 1.150 511 S CA -0.877 57.470 58.200 0.245 0.000 0.850 511 S CB 1.517 64.785 63.200 0.113 0.000 1.118 511 S HN 1.063 nan 8.310 nan 0.000 0.461 512 H N 1.223 120.184 119.070 -0.182 0.000 2.539 512 H HA 0.606 5.163 4.556 0.001 0.000 0.332 512 H C -1.149 174.076 175.328 -0.172 0.000 1.031 512 H CA 0.016 55.778 56.048 -0.477 0.000 1.206 512 H CB 1.566 30.755 29.762 -0.955 0.000 1.446 512 H HN 0.781 nan 8.280 nan 0.000 0.496 513 T N 3.782 118.200 114.554 -0.228 0.000 2.829 513 T HA 0.475 4.825 4.350 0.001 0.000 0.280 513 T C -0.618 174.049 174.700 -0.056 0.000 0.999 513 T CA -0.704 61.369 62.100 -0.045 0.000 0.983 513 T CB 1.279 70.120 68.868 -0.046 0.000 0.968 513 T HN 0.695 nan 8.240 nan 0.000 0.446 514 S N 1.259 117.005 115.700 0.077 0.000 2.625 514 S HA 0.787 5.258 4.470 0.001 0.000 0.271 514 S C -0.983 173.683 174.600 0.110 0.000 1.161 514 S CA -0.942 57.301 58.200 0.071 0.000 0.820 514 S CB 1.733 65.002 63.200 0.115 0.000 1.137 514 S HN 0.478 nan 8.310 nan 0.000 0.470 515 S N 0.782 116.539 115.700 0.095 0.000 2.578 515 S HA 0.534 5.004 4.470 0.001 0.000 0.301 515 S C -0.425 174.282 174.600 0.179 0.000 1.091 515 S CA -0.769 57.522 58.200 0.150 0.000 1.032 515 S CB 0.733 64.002 63.200 0.116 0.000 1.064 515 S HN 0.653 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.336 121.300 0.060 0.000 2.388 516 W HA 0.000 4.660 4.660 0.000 0.000 0.303 516 W CA 0.000 57.379 57.345 0.057 0.000 1.226 516 W CB 0.000 29.491 29.460 0.051 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535