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 1j11_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNGKGMNPD YKAYLMAPLK KIPEVTNWET FENDLRWAKQ NGFYAITVDF DATA SEQUENCE WWGDMEKNGD QQFDFSYAQR FAQSVKNAGM KMIPIISTHQ cGGNVGDDcN DATA SEQUENCE VPIPSWVWNQ KSDDSLYFKS ETGTVNKETL NPLASDVIRK EYGELYTAFA DATA SEQUENCE AAMKPYKDVI AKIYLSGGPA GELRYPSYTT SDGTGYPSRG KFQAYTEFAK DATA SEQUENCE SKFRLWVLNK YGSLNEVNKA WGTKLISELA ILPPSDGEQF LMNGYLSMYG DATA SEQUENCE KDYLEWYQGI LENHTKLIGE LAHNAFDTTF QVPIGAKIAG VHWQYNNPTI DATA SEQUENCE PHGAEKPAGY NDYSHLLDAF KSAKLDVTFT CLEMTDKGSY PEYSMPKTLV DATA SEQUENCE QNIATLANEK GIVLNGENAL SIGNEEEYKR VAEMAFNYNF AGFTLLRYQD DATA SEQUENCE VMYNNSLMGK FKDLLGVTPV MQTIVVKNVP TTIGDTVYIT GNRAELGSWD DATA SEQUENCE TKQYPIQLYY DSHSNDWRGN VVLPAERNIE FKAFIKSKDG TVKSWQTIQQ DATA SEQUENCE SWNPVPLKTT SHTSSW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 2 V N -0.040 119.826 119.914 -0.080 0.000 2.788 2 V HA 0.330 4.450 4.120 0.001 0.000 0.307 2 V C 0.484 176.600 176.094 0.037 0.000 1.069 2 V CA 0.486 62.794 62.300 0.014 0.000 1.173 2 V CB -0.051 31.724 31.823 -0.079 0.000 0.925 2 V HN 1.288 nan 8.190 nan 0.000 0.492 3 N N 2.790 121.533 118.700 0.071 0.000 2.746 3 N HA -0.174 4.566 4.740 0.001 0.000 0.250 3 N C 1.064 176.639 175.510 0.109 0.000 1.055 3 N CA 1.275 54.376 53.050 0.086 0.000 0.699 3 N CB -1.414 37.113 38.487 0.068 0.000 0.919 3 N HN 2.090 nan 8.380 nan 0.000 0.548 4 G N -0.376 108.509 108.800 0.142 0.000 2.309 4 G HA2 -0.390 3.570 3.960 0.001 0.000 0.286 4 G HA3 -0.390 3.570 3.960 0.001 0.000 0.286 4 G C 0.375 175.334 174.900 0.098 0.000 1.002 4 G CA 1.652 46.849 45.100 0.161 0.000 0.786 4 G HN 0.902 nan 8.290 nan 0.000 0.511 5 K N -0.793 119.649 120.400 0.070 0.000 2.303 5 K HA 0.799 5.119 4.320 0.001 0.000 0.233 5 K C 0.818 177.423 176.600 0.009 0.000 1.046 5 K CA -0.408 55.906 56.287 0.044 0.000 0.895 5 K CB 1.392 33.916 32.500 0.041 0.000 1.220 5 K HN 0.315 nan 8.250 nan 0.000 0.470 6 G N 0.164 108.958 108.800 -0.009 0.000 2.736 6 G HA2 0.354 4.314 3.960 0.001 0.000 0.229 6 G HA3 0.354 4.314 3.960 0.001 0.000 0.229 6 G C 0.084 174.960 174.900 -0.041 0.000 1.380 6 G CA -1.073 44.001 45.100 -0.043 0.000 1.040 6 G HN 0.782 nan 8.290 nan 0.000 0.568 7 M N -0.260 119.299 119.600 -0.068 0.000 2.198 7 M HA 0.315 4.795 4.480 0.001 0.000 0.315 7 M C -0.010 176.302 176.300 0.019 0.000 1.134 7 M CA -0.544 54.740 55.300 -0.026 0.000 1.171 7 M CB 0.459 32.970 32.600 -0.148 0.000 1.413 7 M HN 0.355 nan 8.290 nan 0.000 0.467 8 N N 2.737 121.495 118.700 0.097 0.000 2.452 8 N HA 0.156 4.896 4.740 0.001 0.000 0.266 8 N C -1.830 173.742 175.510 0.103 0.000 1.175 8 N CA -1.580 51.537 53.050 0.112 0.000 0.945 8 N CB 0.763 39.356 38.487 0.177 0.000 1.063 8 N HN 0.488 nan 8.380 nan 0.000 0.472 9 P HA -0.063 nan 4.420 nan 0.000 0.228 9 P C -0.207 177.115 177.300 0.036 0.000 1.151 9 P CA 1.012 64.130 63.100 0.029 0.000 0.770 9 P CB 0.495 32.201 31.700 0.009 0.000 0.786 10 D N -1.853 118.581 120.400 0.056 0.000 2.349 10 D HA -0.005 4.636 4.640 0.001 0.000 0.214 10 D C 0.572 176.884 176.300 0.020 0.000 1.063 10 D CA -0.428 53.583 54.000 0.019 0.000 0.847 10 D CB -0.601 40.209 40.800 0.016 0.000 0.933 10 D HN 0.202 nan 8.370 nan 0.000 0.513 11 Y N 2.726 123.025 120.300 -0.001 0.000 2.810 11 Y HA -0.058 4.492 4.550 0.000 0.000 0.332 11 Y C 0.095 175.951 175.900 -0.072 0.000 1.243 11 Y CA 0.326 58.439 58.100 0.021 0.000 1.537 11 Y CB 0.298 38.831 38.460 0.121 0.000 1.265 11 Y HN -0.335 nan 8.280 nan 0.000 0.572 12 K N 4.639 124.401 120.400 -1.065 0.000 2.477 12 K HA 0.752 5.073 4.320 0.001 0.000 0.255 12 K C -1.417 174.419 176.600 -1.274 0.000 0.952 12 K CA -0.768 54.920 56.287 -0.998 0.000 0.826 12 K CB 2.043 34.091 32.500 -0.753 0.000 1.331 12 K HN 0.636 nan 8.250 nan 0.000 0.437 13 A N 2.062 124.406 122.820 -0.792 0.000 2.330 13 A HA 0.782 5.102 4.320 0.001 0.000 0.327 13 A C -1.355 176.102 177.584 -0.211 0.000 1.155 13 A CA -0.524 51.277 52.037 -0.394 0.000 0.803 13 A CB 0.493 19.468 19.000 -0.042 0.000 1.208 13 A HN 0.613 nan 8.150 nan 0.000 0.477 14 Y N 0.539 121.023 120.300 0.306 0.000 2.598 14 Y HA 0.695 5.245 4.550 0.000 0.000 0.340 14 Y C -0.399 175.611 175.900 0.185 0.000 1.038 14 Y CA -1.211 57.045 58.100 0.260 0.000 1.100 14 Y CB 2.134 40.666 38.460 0.121 0.000 1.281 14 Y HN 0.616 nan 8.280 nan 0.000 0.488 15 L N 2.182 123.470 121.223 0.107 0.000 2.410 15 L HA 0.539 4.879 4.340 0.001 0.000 0.270 15 L C -1.239 175.583 176.870 -0.080 0.000 0.983 15 L CA -0.863 53.824 54.840 -0.256 0.000 0.822 15 L CB 1.778 43.326 42.059 -0.850 0.000 1.285 15 L HN 0.639 nan 8.230 nan 0.000 0.409 16 M N 4.202 123.761 119.600 -0.068 0.000 2.185 16 M HA 0.469 4.950 4.480 0.001 0.000 0.357 16 M C 0.467 176.791 176.300 0.039 0.000 1.260 16 M CA -0.194 55.090 55.300 -0.027 0.000 1.124 16 M CB 1.248 33.825 32.600 -0.039 0.000 1.600 16 M HN 0.847 nan 8.290 nan 0.000 0.467 17 A N 5.667 128.497 122.820 0.017 0.000 2.296 17 A HA 0.614 4.935 4.320 0.001 0.000 0.264 17 A C -2.457 175.081 177.584 -0.077 0.000 1.097 17 A CA -1.322 50.709 52.037 -0.009 0.000 0.811 17 A CB -0.408 18.612 19.000 0.032 0.000 1.072 17 A HN 0.458 nan 8.150 nan 0.000 0.495 18 P HA 0.071 nan 4.420 nan 0.000 0.271 18 P C 0.583 177.873 177.300 -0.017 0.000 1.233 18 P CA -0.376 62.667 63.100 -0.095 0.000 0.789 18 P CB 0.338 31.935 31.700 -0.172 0.000 0.951 19 L N 0.415 121.669 121.223 0.052 0.000 2.179 19 L HA 0.038 4.378 4.340 0.001 0.000 0.208 19 L C 1.087 178.063 176.870 0.177 0.000 1.096 19 L CA 1.686 56.630 54.840 0.172 0.000 0.779 19 L CB -1.127 41.019 42.059 0.144 0.000 0.922 19 L HN 0.341 nan 8.230 nan 0.000 0.443 20 K N -0.143 120.282 120.400 0.041 0.000 2.098 20 K HA 0.186 4.506 4.320 0.001 0.000 0.244 20 K C 0.183 176.751 176.600 -0.053 0.000 1.014 20 K CA -0.607 55.670 56.287 -0.017 0.000 0.917 20 K CB 0.706 33.175 32.500 -0.053 0.000 1.072 20 K HN -0.068 nan 8.250 nan 0.000 0.477 21 K N 1.394 121.715 120.400 -0.132 0.000 2.295 21 K HA 0.040 4.361 4.320 0.001 0.000 0.270 21 K C 1.302 177.802 176.600 -0.167 0.000 1.011 21 K CA -0.450 55.716 56.287 -0.202 0.000 0.953 21 K CB 0.416 32.665 32.500 -0.419 0.000 0.956 21 K HN 0.380 nan 8.250 nan 0.000 0.477 22 I N 4.280 124.735 120.570 -0.192 0.000 2.113 22 I HA -0.226 3.945 4.170 0.001 0.000 0.242 22 I C -0.617 175.191 176.117 -0.515 0.000 1.064 22 I CA 1.593 62.560 61.300 -0.555 0.000 1.320 22 I CB -1.962 35.291 38.000 -1.245 0.000 1.028 22 I HN 0.612 nan 8.210 nan 0.000 0.406 23 P HA -0.145 nan 4.420 nan 0.000 0.228 23 P C 1.010 178.210 177.300 -0.167 0.000 1.151 23 P CA 1.358 64.258 63.100 -0.332 0.000 0.770 23 P CB -0.113 31.486 31.700 -0.169 0.000 0.786 24 E N -0.817 119.291 120.200 -0.153 0.000 2.364 24 E HA 0.032 4.383 4.350 0.001 0.000 0.196 24 E C 1.699 178.249 176.600 -0.084 0.000 0.990 24 E CA 0.277 56.617 56.400 -0.099 0.000 0.886 24 E CB 0.142 29.785 29.700 -0.094 0.000 0.866 24 E HN 0.123 nan 8.360 nan 0.000 0.493 25 V N -0.006 119.845 119.914 -0.105 0.000 3.085 25 V HA 0.053 4.174 4.120 0.001 0.000 0.245 25 V C 1.139 177.218 176.094 -0.024 0.000 1.114 25 V CA 1.236 63.505 62.300 -0.053 0.000 1.108 25 V CB 1.028 32.817 31.823 -0.057 0.000 0.798 25 V HN 0.194 nan 8.190 nan 0.000 0.471 26 T N -0.247 114.263 114.554 -0.074 0.000 2.634 26 T HA 0.367 4.717 4.350 0.001 0.000 0.247 26 T C -1.726 172.910 174.700 -0.106 0.000 1.061 26 T CA 0.130 62.212 62.100 -0.030 0.000 1.221 26 T CB 0.925 69.842 68.868 0.082 0.000 1.782 26 T HN 0.515 nan 8.240 nan 0.000 0.437 27 N N -1.166 117.488 118.700 -0.076 0.000 2.525 27 N HA 0.414 5.154 4.740 0.001 0.000 0.270 27 N C 0.036 175.520 175.510 -0.043 0.000 1.321 27 N CA -0.895 52.089 53.050 -0.110 0.000 0.797 27 N CB 0.334 38.830 38.487 0.015 0.000 1.529 27 N HN 0.698 nan 8.380 nan 0.000 0.491 28 W N -0.123 121.236 121.300 0.099 0.000 2.338 28 W HA -0.077 4.583 4.660 0.000 0.000 0.304 28 W C 1.508 178.130 176.519 0.171 0.000 1.212 28 W CA 0.911 58.339 57.345 0.139 0.000 1.264 28 W CB -0.093 29.415 29.460 0.080 0.000 1.142 28 W HN 0.642 nan 8.180 nan 0.000 0.512 29 E N -0.475 119.922 120.200 0.328 0.000 2.077 29 E HA -0.159 4.191 4.350 0.001 0.000 0.193 29 E C 2.071 178.778 176.600 0.178 0.000 0.989 29 E CA 2.145 58.671 56.400 0.211 0.000 0.800 29 E CB -0.997 28.791 29.700 0.147 0.000 0.746 29 E HN 0.072 nan 8.360 nan 0.000 0.452 30 T N 0.687 115.349 114.554 0.179 0.000 2.777 30 T HA -0.114 4.236 4.350 0.001 0.000 0.266 30 T C 1.486 176.323 174.700 0.229 0.000 1.040 30 T CA 0.995 63.196 62.100 0.168 0.000 1.141 30 T CB -0.433 68.528 68.868 0.155 0.000 0.868 30 T HN 0.157 nan 8.240 nan 0.000 0.444 31 F N 2.357 122.374 119.950 0.112 0.000 2.120 31 F HA -0.136 4.391 4.527 0.000 0.000 0.300 31 F C 2.130 178.007 175.800 0.128 0.000 1.095 31 F CA 1.433 59.509 58.000 0.127 0.000 1.249 31 F CB -0.409 38.616 39.000 0.042 0.000 0.995 31 F HN 0.215 nan 8.300 nan 0.000 0.480 32 E N -0.234 119.968 120.200 0.004 0.000 2.110 32 E HA -0.212 4.138 4.350 0.001 0.000 0.193 32 E C 1.937 178.489 176.600 -0.080 0.000 0.988 32 E CA 1.091 57.415 56.400 -0.128 0.000 0.804 32 E CB -0.277 29.432 29.700 0.016 0.000 0.745 32 E HN 0.403 nan 8.360 nan 0.000 0.458 33 N N 1.158 119.864 118.700 0.009 0.000 2.084 33 N HA -0.144 4.597 4.740 0.001 0.000 0.190 33 N C 1.354 176.893 175.510 0.048 0.000 1.030 33 N CA 1.151 54.220 53.050 0.031 0.000 0.849 33 N CB -0.322 38.190 38.487 0.043 0.000 1.012 33 N HN 0.122 nan 8.380 nan 0.000 0.423 34 D N 0.789 121.218 120.400 0.050 0.000 2.123 34 D HA -0.111 4.529 4.640 0.001 0.000 0.196 34 D C 2.130 178.426 176.300 -0.007 0.000 0.992 34 D CA 0.565 54.605 54.000 0.066 0.000 0.833 34 D CB -0.355 40.513 40.800 0.113 0.000 0.954 34 D HN 0.247 nan 8.370 nan 0.000 0.455 35 L N 0.229 121.357 121.223 -0.159 0.000 2.046 35 L HA -0.123 4.217 4.340 0.001 0.000 0.208 35 L C 2.578 179.410 176.870 -0.064 0.000 1.077 35 L CA 1.069 55.793 54.840 -0.193 0.000 0.747 35 L CB -0.244 41.589 42.059 -0.378 0.000 0.896 35 L HN -0.017 nan 8.230 nan 0.000 0.432 36 R N -0.883 119.611 120.500 -0.010 0.000 2.092 36 R HA -0.213 4.128 4.340 0.001 0.000 0.231 36 R C 2.176 178.569 176.300 0.155 0.000 1.119 36 R CA 1.734 57.867 56.100 0.054 0.000 0.970 36 R CB -0.428 29.908 30.300 0.059 0.000 0.864 36 R HN 0.555 nan 8.270 nan 0.000 0.440 37 W N 1.253 122.527 121.300 -0.043 0.000 2.381 37 W HA -0.181 4.480 4.660 0.001 0.000 0.301 37 W C 1.937 178.461 176.519 0.008 0.000 1.205 37 W CA 1.144 58.477 57.345 -0.021 0.000 1.285 37 W CB -0.071 29.365 29.460 -0.039 0.000 1.133 37 W HN 0.138 nan 8.180 nan 0.000 0.521 38 A N 0.886 123.655 122.820 -0.084 0.000 1.902 38 A HA -0.266 4.054 4.320 0.001 0.000 0.217 38 A C 1.994 179.604 177.584 0.043 0.000 1.181 38 A CA 2.043 54.007 52.037 -0.122 0.000 0.623 38 A CB -1.041 17.837 19.000 -0.203 0.000 0.818 38 A HN 0.376 nan 8.150 nan 0.000 0.443 39 K N -0.835 119.580 120.400 0.025 0.000 2.103 39 K HA -0.252 4.069 4.320 0.001 0.000 0.207 39 K C 2.249 178.850 176.600 0.002 0.000 1.048 39 K CA 1.827 58.140 56.287 0.044 0.000 0.930 39 K CB -0.148 32.365 32.500 0.021 0.000 0.716 39 K HN 0.482 nan 8.250 nan 0.000 0.444 40 Q N 0.726 120.505 119.800 -0.034 0.000 2.170 40 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 40 Q C 0.912 176.806 176.000 -0.176 0.000 0.976 40 Q CA 1.387 57.153 55.803 -0.061 0.000 0.858 40 Q CB 0.148 28.898 28.738 0.021 0.000 0.907 40 Q HN 0.315 nan 8.270 nan 0.000 0.433 41 N N -1.213 117.317 118.700 -0.283 0.000 2.313 41 N HA 0.087 4.827 4.740 0.001 0.000 0.207 41 N C 0.197 175.590 175.510 -0.194 0.000 1.141 41 N CA 0.788 53.668 53.050 -0.283 0.000 0.830 41 N CB 0.990 39.231 38.487 -0.409 0.000 1.008 41 N HN 0.419 nan 8.380 nan 0.000 0.481 42 G N 0.613 109.338 108.800 -0.126 0.000 2.175 42 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 42 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 42 G C -0.128 174.703 174.900 -0.114 0.000 0.982 42 G CA -0.480 44.548 45.100 -0.120 0.000 0.641 42 G HN 0.229 nan 8.290 nan 0.000 0.527 43 F N 0.110 120.082 119.950 0.037 0.000 2.427 43 F HA 0.555 5.082 4.527 0.000 0.000 0.352 43 F C 1.315 177.176 175.800 0.102 0.000 1.100 43 F CA -0.387 57.642 58.000 0.048 0.000 1.191 43 F CB 0.811 39.782 39.000 -0.048 0.000 1.128 43 F HN 0.086 nan 8.300 nan 0.000 0.533 44 Y N 2.536 122.957 120.300 0.201 0.000 2.397 44 Y HA 0.518 5.069 4.550 0.001 0.000 0.292 44 Y C 0.588 176.627 175.900 0.233 0.000 1.115 44 Y CA 0.668 58.869 58.100 0.169 0.000 1.208 44 Y CB 0.233 38.764 38.460 0.118 0.000 1.046 44 Y HN 0.508 nan 8.280 nan 0.000 0.552 45 A N -0.081 122.974 122.820 0.391 0.000 2.610 45 A HA 0.515 4.836 4.320 0.001 0.000 0.291 45 A C -1.996 175.714 177.584 0.210 0.000 1.086 45 A CA -0.666 51.491 52.037 0.200 0.000 0.677 45 A CB 0.528 19.626 19.000 0.164 0.000 1.278 45 A HN 0.172 nan 8.150 nan 0.000 0.414 46 I N 1.772 122.410 120.570 0.114 0.000 2.378 46 I HA 0.529 4.699 4.170 0.001 0.000 0.291 46 I C 0.443 176.599 176.117 0.065 0.000 0.992 46 I CA -0.188 61.181 61.300 0.114 0.000 1.154 46 I CB 1.730 39.848 38.000 0.196 0.000 1.315 46 I HN 0.847 nan 8.210 nan 0.000 0.448 47 T N 4.644 119.201 114.554 0.005 0.000 2.856 47 T HA 0.538 4.888 4.350 0.001 0.000 0.292 47 T C -0.576 174.016 174.700 -0.180 0.000 0.980 47 T CA -0.579 61.469 62.100 -0.088 0.000 1.091 47 T CB 1.601 70.428 68.868 -0.069 0.000 0.936 47 T HN 0.406 nan 8.240 nan 0.000 0.503 48 V N 2.323 122.007 119.914 -0.383 0.000 2.808 48 V HA 0.373 4.494 4.120 0.001 0.000 0.308 48 V C -1.410 174.122 176.094 -0.936 0.000 1.099 48 V CA -0.948 60.949 62.300 -0.671 0.000 0.920 48 V CB 2.147 33.343 31.823 -1.044 0.000 1.014 48 V HN 1.063 nan 8.190 nan 0.000 0.425 49 D N 5.899 125.777 120.400 -0.870 0.000 2.317 49 D HA 0.297 4.937 4.640 0.001 0.000 0.252 49 D C -0.852 174.742 176.300 -1.177 0.000 1.174 49 D CA 0.538 53.880 54.000 -1.097 0.000 0.866 49 D CB 1.074 41.026 40.800 -1.413 0.000 1.127 49 D HN 0.447 nan 8.370 nan 0.000 0.467 50 F N 1.914 121.437 119.950 -0.711 0.000 2.325 50 F HA 0.247 4.774 4.527 0.000 0.000 0.369 50 F C 0.101 175.668 175.800 -0.389 0.000 1.095 50 F CA -1.271 56.498 58.000 -0.384 0.000 1.082 50 F CB 0.730 39.654 39.000 -0.127 0.000 1.289 50 F HN 0.211 nan 8.300 nan 0.000 0.462 51 W N 3.778 125.174 121.300 0.159 0.000 2.253 51 W HA -0.003 4.658 4.660 0.000 0.000 0.322 51 W C 0.905 177.546 176.519 0.203 0.000 1.342 51 W CA -0.635 56.758 57.345 0.082 0.000 1.218 51 W CB 0.396 29.860 29.460 0.006 0.000 1.205 51 W HN 0.648 nan 8.180 nan 0.000 0.551 52 W N 2.824 124.254 121.300 0.216 0.000 2.363 52 W HA -0.116 4.544 4.660 0.000 0.000 0.296 52 W C 1.922 178.529 176.519 0.148 0.000 1.212 52 W CA 1.941 59.376 57.345 0.150 0.000 1.260 52 W CB -0.936 28.566 29.460 0.069 0.000 1.131 52 W HN 0.470 nan 8.180 nan 0.000 0.530 53 G N -0.303 108.621 108.800 0.207 0.000 2.498 53 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 53 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 53 G C 1.210 176.151 174.900 0.069 0.000 1.119 53 G CA 1.291 46.395 45.100 0.007 0.000 0.766 53 G HN 0.229 nan 8.290 nan 0.000 0.552 54 D N -0.040 120.472 120.400 0.187 0.000 2.369 54 D HA 0.079 4.719 4.640 0.001 0.000 0.231 54 D C 2.674 179.067 176.300 0.155 0.000 0.967 54 D CA 0.323 54.419 54.000 0.160 0.000 0.905 54 D CB -0.111 40.817 40.800 0.213 0.000 1.044 54 D HN 0.269 nan 8.370 nan 0.000 0.487 55 M N 0.016 119.753 119.600 0.228 0.000 2.394 55 M HA -0.025 4.455 4.480 0.001 0.000 0.264 55 M C 0.835 177.258 176.300 0.206 0.000 1.073 55 M CA 1.060 56.452 55.300 0.153 0.000 1.111 55 M CB 0.246 32.999 32.600 0.255 0.000 1.401 55 M HN -0.144 nan 8.290 nan 0.000 0.448 56 E N 0.316 120.693 120.200 0.295 0.000 4.120 56 E HA 0.068 4.418 4.350 0.001 0.000 0.202 56 E C 0.723 177.459 176.600 0.226 0.000 1.067 56 E CA -0.090 56.468 56.400 0.263 0.000 1.424 56 E CB 0.577 30.606 29.700 0.548 0.000 1.164 56 E HN 0.183 nan 8.360 nan 0.000 0.439 57 K N 0.412 120.887 120.400 0.125 0.000 1.985 57 K HA -0.112 4.208 4.320 0.001 0.000 0.210 57 K C 1.146 177.846 176.600 0.167 0.000 1.047 57 K CA 2.106 58.457 56.287 0.107 0.000 0.932 57 K CB 0.103 32.633 32.500 0.049 0.000 0.716 57 K HN 0.176 nan 8.250 nan 0.000 0.439 58 N N -0.755 117.974 118.700 0.048 0.000 2.396 58 N HA 0.041 4.782 4.740 0.001 0.000 0.180 58 N C 0.249 175.643 175.510 -0.192 0.000 1.028 58 N CA 0.653 53.690 53.050 -0.022 0.000 0.893 58 N CB 0.632 39.083 38.487 -0.060 0.000 0.967 58 N HN 0.333 nan 8.380 nan 0.000 0.440 59 G N -0.445 108.068 108.800 -0.479 0.000 2.316 59 G HA2 0.042 4.002 3.960 0.001 0.000 0.296 59 G HA3 0.042 4.002 3.960 0.001 0.000 0.296 59 G C -2.056 172.017 174.900 -1.379 0.000 1.399 59 G CA -0.948 43.424 45.100 -1.212 0.000 0.833 59 G HN -0.042 nan 8.290 nan 0.000 0.565 60 D N 0.641 119.974 120.400 -1.778 0.000 2.531 60 D HA 0.306 4.946 4.640 0.001 0.000 0.239 60 D C 1.049 176.949 176.300 -0.667 0.000 1.144 60 D CA 1.101 54.388 54.000 -1.190 0.000 0.869 60 D CB 0.497 40.809 40.800 -0.813 0.000 1.160 60 D HN 0.473 nan 8.370 nan 0.000 0.484 61 Q N 1.462 120.856 119.800 -0.676 0.000 2.416 61 Q HA -0.259 4.081 4.340 0.001 0.000 0.235 61 Q C -0.462 175.090 176.000 -0.747 0.000 0.773 61 Q CA 0.923 56.241 55.803 -0.809 0.000 1.286 61 Q CB -1.887 26.673 28.738 -0.296 0.000 1.556 61 Q HN 0.775 nan 8.270 nan 0.000 0.650 62 Q N 0.189 119.600 119.800 -0.648 0.000 2.963 62 Q HA 0.371 4.711 4.340 0.001 0.000 0.262 62 Q C -0.277 175.553 176.000 -0.284 0.000 1.318 62 Q CA -0.170 55.417 55.803 -0.359 0.000 1.089 62 Q CB -0.131 28.435 28.738 -0.286 0.000 1.424 62 Q HN 0.179 nan 8.270 nan 0.000 0.560 63 F N 0.822 120.726 119.950 -0.076 0.000 2.418 63 F HA 0.125 4.652 4.527 0.000 0.000 0.341 63 F C 0.828 176.442 175.800 -0.311 0.000 1.120 63 F CA -0.308 57.541 58.000 -0.250 0.000 1.232 63 F CB 0.781 39.626 39.000 -0.258 0.000 1.175 63 F HN 0.219 nan 8.300 nan 0.000 0.569 64 D N 2.557 122.789 120.400 -0.280 0.000 2.330 64 D HA 0.208 4.848 4.640 0.001 0.000 0.249 64 D C -0.651 175.495 176.300 -0.257 0.000 1.306 64 D CA -0.343 53.558 54.000 -0.166 0.000 0.956 64 D CB 0.080 40.864 40.800 -0.028 0.000 1.261 64 D HN 0.321 nan 8.370 nan 0.000 0.544 65 F N 1.154 121.174 119.950 0.116 0.000 2.639 65 F HA 0.079 4.606 4.527 0.000 0.000 0.300 65 F C 2.383 178.172 175.800 -0.019 0.000 1.109 65 F CA -0.200 57.812 58.000 0.019 0.000 1.335 65 F CB 0.397 39.356 39.000 -0.068 0.000 1.014 65 F HN 0.254 nan 8.300 nan 0.000 0.537 66 S N -0.188 115.605 115.700 0.156 0.000 2.370 66 S HA -0.326 4.145 4.470 0.001 0.000 0.226 66 S C 1.990 176.650 174.600 0.100 0.000 1.033 66 S CA 1.291 59.558 58.200 0.112 0.000 1.011 66 S CB -0.989 62.280 63.200 0.114 0.000 0.852 66 S HN 0.526 nan 8.310 nan 0.000 0.457 67 Y N 2.836 123.184 120.300 0.080 0.000 2.145 67 Y HA 0.059 4.609 4.550 0.000 0.000 0.286 67 Y C 2.707 178.662 175.900 0.092 0.000 1.145 67 Y CA 0.965 59.153 58.100 0.147 0.000 1.148 67 Y CB -1.088 37.494 38.460 0.203 0.000 0.981 67 Y HN 0.326 nan 8.280 nan 0.000 0.507 68 A N 0.200 122.913 122.820 -0.178 0.000 1.908 68 A HA -0.281 4.039 4.320 0.001 0.000 0.218 68 A C 2.118 179.412 177.584 -0.484 0.000 1.181 68 A CA 2.129 53.763 52.037 -0.672 0.000 0.627 68 A CB -0.792 17.597 19.000 -1.019 0.000 0.818 68 A HN 0.691 nan 8.150 nan 0.000 0.445 69 Q N -1.472 118.101 119.800 -0.378 0.000 2.079 69 Q HA -0.177 4.164 4.340 0.001 0.000 0.200 69 Q C 2.379 178.066 176.000 -0.523 0.000 0.974 69 Q CA 1.492 56.993 55.803 -0.504 0.000 0.840 69 Q CB -0.154 28.470 28.738 -0.190 0.000 0.898 69 Q HN 0.544 nan 8.270 nan 0.000 0.430 70 R N 0.682 120.949 120.500 -0.388 0.000 2.073 70 R HA -0.149 4.191 4.340 0.001 0.000 0.234 70 R C 1.760 177.630 176.300 -0.716 0.000 1.134 70 R CA 1.435 57.213 56.100 -0.537 0.000 0.952 70 R CB -0.856 29.146 30.300 -0.497 0.000 0.850 70 R HN 0.272 nan 8.270 nan 0.000 0.433 71 F N 0.533 120.089 119.950 -0.657 0.000 2.095 71 F HA -0.183 4.344 4.527 0.001 0.000 0.298 71 F C 2.033 177.741 175.800 -0.155 0.000 1.104 71 F CA 2.042 59.873 58.000 -0.281 0.000 1.232 71 F CB -0.562 38.372 39.000 -0.110 0.000 0.987 71 F HN 0.161 nan 8.300 nan 0.000 0.475 72 A N -0.507 122.300 122.820 -0.021 0.000 1.972 72 A HA -0.263 4.058 4.320 0.001 0.000 0.219 72 A C 2.018 179.471 177.584 -0.218 0.000 1.169 72 A CA 1.761 53.709 52.037 -0.149 0.000 0.635 72 A CB -0.884 17.787 19.000 -0.549 0.000 0.810 72 A HN 0.543 nan 8.150 nan 0.000 0.446 73 Q N 0.139 119.742 119.800 -0.328 0.000 2.079 73 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 73 Q C 2.230 178.151 176.000 -0.132 0.000 0.974 73 Q CA 2.180 57.890 55.803 -0.154 0.000 0.840 73 Q CB -0.533 28.099 28.738 -0.177 0.000 0.898 73 Q HN 0.527 nan 8.270 nan 0.000 0.430 74 S N -0.975 114.604 115.700 -0.202 0.000 2.383 74 S HA -0.090 4.380 4.470 0.001 0.000 0.227 74 S C 1.851 176.418 174.600 -0.055 0.000 1.026 74 S CA 1.066 59.228 58.200 -0.063 0.000 0.981 74 S CB -0.254 63.044 63.200 0.162 0.000 0.818 74 S HN 0.262 nan 8.310 nan 0.000 0.472 75 V N 1.861 121.733 119.914 -0.071 0.000 2.343 75 V HA -0.178 3.942 4.120 0.001 0.000 0.247 75 V C 2.410 178.480 176.094 -0.041 0.000 1.051 75 V CA 1.653 63.912 62.300 -0.068 0.000 1.036 75 V CB -0.469 31.369 31.823 0.025 0.000 0.654 75 V HN 0.424 nan 8.190 nan 0.000 0.451 76 K N 0.083 120.478 120.400 -0.008 0.000 2.057 76 K HA -0.206 4.114 4.320 0.001 0.000 0.207 76 K C 2.044 178.639 176.600 -0.009 0.000 1.049 76 K CA 1.696 57.992 56.287 0.014 0.000 0.931 76 K CB -0.160 32.378 32.500 0.062 0.000 0.714 76 K HN 0.426 nan 8.250 nan 0.000 0.440 77 N N 0.716 119.404 118.700 -0.020 0.000 2.166 77 N HA -0.145 4.595 4.740 0.001 0.000 0.186 77 N C 1.386 176.879 175.510 -0.028 0.000 1.019 77 N CA 1.406 54.444 53.050 -0.020 0.000 0.856 77 N CB -0.287 38.189 38.487 -0.019 0.000 0.993 77 N HN 0.252 nan 8.380 nan 0.000 0.426 78 A N -0.207 122.580 122.820 -0.055 0.000 2.238 78 A HA 0.378 4.699 4.320 0.001 0.000 0.208 78 A C 1.353 178.906 177.584 -0.052 0.000 1.177 78 A CA 0.713 52.709 52.037 -0.069 0.000 0.804 78 A CB -0.529 18.384 19.000 -0.145 0.000 0.823 78 A HN 0.316 nan 8.150 nan 0.000 0.482 79 G N -1.292 107.483 108.800 -0.041 0.000 2.221 79 G HA2 -0.226 3.734 3.960 0.001 0.000 0.265 79 G HA3 -0.226 3.734 3.960 0.001 0.000 0.265 79 G C 0.075 174.942 174.900 -0.056 0.000 1.041 79 G CA 0.764 45.843 45.100 -0.035 0.000 0.807 79 G HN 0.303 nan 8.290 nan 0.000 0.502 80 M N -1.392 118.165 119.600 -0.071 0.000 2.849 80 M HA 0.603 5.084 4.480 0.001 0.000 0.299 80 M C 0.305 176.543 176.300 -0.103 0.000 1.223 80 M CA -0.583 54.659 55.300 -0.098 0.000 0.856 80 M CB 1.627 34.173 32.600 -0.091 0.000 1.680 80 M HN -0.021 nan 8.290 nan 0.000 0.506 81 K N 1.451 121.759 120.400 -0.152 0.000 2.238 81 K HA 0.765 5.085 4.320 0.001 0.000 0.239 81 K C -0.724 175.862 176.600 -0.024 0.000 0.987 81 K CA -0.503 55.707 56.287 -0.128 0.000 0.857 81 K CB 2.136 34.450 32.500 -0.310 0.000 1.154 81 K HN 0.809 nan 8.250 nan 0.000 0.439 82 M N -0.626 118.987 119.600 0.020 0.000 2.550 82 M HA 0.589 5.069 4.480 0.001 0.000 0.292 82 M C -1.171 175.119 176.300 -0.017 0.000 1.221 82 M CA -0.773 54.567 55.300 0.065 0.000 0.873 82 M CB 1.933 34.655 32.600 0.203 0.000 1.727 82 M HN 0.365 nan 8.290 nan 0.000 0.459 83 I N 3.408 123.937 120.570 -0.068 0.000 2.537 83 I HA 0.399 4.570 4.170 0.001 0.000 0.276 83 I C -2.388 173.640 176.117 -0.149 0.000 1.063 83 I CA -1.754 59.457 61.300 -0.148 0.000 1.144 83 I CB 1.774 39.635 38.000 -0.233 0.000 1.252 83 I HN 0.476 nan 8.210 nan 0.000 0.480 84 P HA 0.283 nan 4.420 nan 0.000 0.275 84 P C -0.634 176.510 177.300 -0.261 0.000 1.228 84 P CA -0.032 62.951 63.100 -0.196 0.000 0.786 84 P CB 1.562 33.381 31.700 0.199 0.000 0.927 85 I N 3.533 123.876 120.570 -0.379 0.000 2.382 85 I HA 0.311 4.481 4.170 0.001 0.000 0.286 85 I C 0.722 176.598 176.117 -0.403 0.000 1.002 85 I CA -0.865 60.243 61.300 -0.320 0.000 1.135 85 I CB 1.245 39.036 38.000 -0.349 0.000 1.288 85 I HN 0.137 nan 8.210 nan 0.000 0.448 86 I N 5.577 125.902 120.570 -0.409 0.000 2.349 86 I HA 0.038 4.208 4.170 0.001 0.000 0.302 86 I C 0.393 176.349 176.117 -0.270 0.000 1.180 86 I CA 0.243 61.287 61.300 -0.426 0.000 1.405 86 I CB -0.168 37.517 38.000 -0.525 0.000 1.474 86 I HN 0.545 nan 8.210 nan 0.000 0.632 87 S N 3.520 119.040 115.700 -0.300 0.000 3.065 87 S HA 0.027 4.497 4.470 0.001 0.000 0.311 87 S C 1.369 175.948 174.600 -0.035 0.000 1.204 87 S CA -0.415 57.617 58.200 -0.280 0.000 1.040 87 S CB -0.330 62.359 63.200 -0.851 0.000 1.436 87 S HN 0.716 nan 8.310 nan 0.000 0.532 88 T N 0.036 114.598 114.554 0.013 0.000 3.380 88 T HA 0.042 4.393 4.350 0.001 0.000 0.250 88 T C 0.477 175.413 174.700 0.393 0.000 1.082 88 T CA -0.325 61.833 62.100 0.097 0.000 0.968 88 T CB -0.642 67.937 68.868 -0.482 0.000 1.027 88 T HN 0.759 nan 8.240 nan 0.000 0.575 89 H N -1.060 118.222 119.070 0.354 0.000 2.771 89 H HA 0.506 5.062 4.556 0.000 0.000 0.367 89 H C -0.853 174.691 175.328 0.358 0.000 1.172 89 H CA -1.121 55.131 56.048 0.339 0.000 1.186 89 H CB 1.397 31.318 29.762 0.264 0.000 1.790 89 H HN 0.202 nan 8.280 nan 0.000 0.556 90 Q N 1.063 121.043 119.800 0.300 0.000 2.288 90 Q HA 0.276 4.616 4.340 0.001 0.000 0.254 90 Q C -0.949 174.994 176.000 -0.094 0.000 0.932 90 Q CA -0.565 55.273 55.803 0.059 0.000 0.902 90 Q CB 0.901 29.682 28.738 0.071 0.000 1.203 90 Q HN 0.589 nan 8.270 nan 0.000 0.415 91 c N 3.864 122.118 118.600 -0.576 0.000 2.347 91 c HA 0.859 5.429 4.570 0.001 0.000 0.353 91 c C 0.159 174.024 174.090 -0.375 0.000 1.273 91 c CA 1.099 56.976 56.329 -0.754 0.000 1.861 91 c CB -0.767 40.720 42.510 -1.704 0.000 2.420 91 c HN 0.995 nan 8.230 nan 0.000 0.542 92 G N 3.759 112.444 108.800 -0.192 0.000 3.055 92 G HA2 0.472 4.432 3.960 0.001 0.000 0.685 92 G HA3 0.472 4.432 3.960 0.001 0.000 0.685 92 G C 0.413 175.275 174.900 -0.064 0.000 1.212 92 G CA 0.239 45.264 45.100 -0.124 0.000 0.822 92 G HN 2.358 nan 8.290 nan 0.000 0.610 93 G N 0.850 109.625 108.800 -0.041 0.000 2.284 93 G HA2 -0.201 3.759 3.960 0.001 0.000 0.216 93 G HA3 -0.201 3.759 3.960 0.001 0.000 0.216 93 G C 0.348 175.244 174.900 -0.007 0.000 1.009 93 G CA 0.707 45.792 45.100 -0.024 0.000 0.625 93 G HN 1.381 nan 8.290 nan 0.000 0.501 94 N N -0.558 118.146 118.700 0.006 0.000 2.476 94 N HA 0.519 5.260 4.740 0.001 0.000 0.276 94 N C 0.035 175.562 175.510 0.028 0.000 1.204 94 N CA -0.036 53.028 53.050 0.024 0.000 0.974 94 N CB 2.322 40.832 38.487 0.038 0.000 1.204 94 N HN 0.294 nan 8.380 nan 0.000 0.543 95 V N 1.390 121.328 119.914 0.039 0.000 2.475 95 V HA 0.259 4.379 4.120 0.001 0.000 0.292 95 V C 1.111 177.218 176.094 0.023 0.000 1.003 95 V CA 1.674 63.987 62.300 0.022 0.000 1.120 95 V CB -0.695 31.133 31.823 0.009 0.000 0.937 95 V HN 0.914 nan 8.190 nan 0.000 0.476 96 G N 4.698 113.506 108.800 0.014 0.000 2.175 96 G HA2 -0.193 3.767 3.960 0.001 0.000 0.244 96 G HA3 -0.193 3.767 3.960 0.001 0.000 0.244 96 G C -0.121 174.794 174.900 0.024 0.000 0.982 96 G CA 0.104 45.216 45.100 0.020 0.000 0.641 96 G HN 0.756 nan 8.290 nan 0.000 0.527 97 D N 1.348 121.759 120.400 0.018 0.000 2.346 97 D HA 0.443 5.083 4.640 0.001 0.000 0.260 97 D C -0.268 176.023 176.300 -0.016 0.000 1.252 97 D CA 0.214 54.218 54.000 0.007 0.000 0.895 97 D CB 1.200 41.997 40.800 -0.006 0.000 1.097 97 D HN 0.200 nan 8.370 nan 0.000 0.489 98 D N 2.653 123.045 120.400 -0.014 0.000 2.485 98 D HA 0.293 4.933 4.640 0.001 0.000 0.256 98 D C -0.804 175.463 176.300 -0.055 0.000 1.141 98 D CA -0.487 53.498 54.000 -0.026 0.000 0.942 98 D CB -0.350 40.447 40.800 -0.004 0.000 1.003 98 D HN 0.440 nan 8.370 nan 0.000 0.507 99 c N 1.090 119.633 118.600 -0.095 0.000 3.132 99 c HA 0.677 5.247 4.570 0.001 0.000 0.336 99 c C -1.278 172.700 174.090 -0.186 0.000 1.387 99 c CA -1.127 55.108 56.329 -0.158 0.000 1.202 99 c CB 1.070 43.440 42.510 -0.234 0.000 1.451 99 c HN 0.437 nan 8.230 nan 0.000 0.433 100 N N -0.270 118.287 118.700 -0.239 0.000 2.976 100 N HA 0.473 5.213 4.740 0.001 0.000 0.220 100 N C -1.641 173.711 175.510 -0.264 0.000 1.428 100 N CA -0.123 52.798 53.050 -0.215 0.000 0.748 100 N CB 1.094 39.497 38.487 -0.140 0.000 1.484 100 N HN 0.893 nan 8.380 nan 0.000 0.578 101 V N 4.039 123.719 119.914 -0.390 0.000 2.320 101 V HA 0.480 4.600 4.120 0.001 0.000 0.268 101 V C -2.030 173.892 176.094 -0.287 0.000 1.021 101 V CA -1.152 60.914 62.300 -0.391 0.000 0.813 101 V CB 1.115 32.530 31.823 -0.679 0.000 1.054 101 V HN 0.389 nan 8.190 nan 0.000 0.444 102 P HA 0.337 nan 4.420 nan 0.000 0.274 102 P C 0.289 177.553 177.300 -0.060 0.000 1.256 102 P CA -0.269 62.792 63.100 -0.064 0.000 0.795 102 P CB 1.447 33.132 31.700 -0.026 0.000 1.038 103 I N -2.444 118.114 120.570 -0.021 0.000 3.138 103 I HA 0.312 4.482 4.170 0.001 0.000 0.288 103 I C -2.299 173.553 176.117 -0.442 0.000 1.148 103 I CA -2.637 58.531 61.300 -0.221 0.000 1.315 103 I CB -1.034 36.841 38.000 -0.209 0.000 1.426 103 I HN 0.080 nan 8.210 nan 0.000 0.615 104 P HA -0.018 nan 4.420 nan 0.000 0.260 104 P C 0.543 177.323 177.300 -0.866 0.000 1.185 104 P CA 0.270 62.844 63.100 -0.877 0.000 0.763 104 P CB 0.618 31.500 31.700 -1.364 0.000 0.776 105 S N 3.715 119.197 115.700 -0.364 0.000 2.419 105 S HA -0.158 4.312 4.470 0.001 0.000 0.233 105 S C 1.592 176.127 174.600 -0.109 0.000 1.016 105 S CA 0.457 58.611 58.200 -0.076 0.000 0.974 105 S CB -1.019 62.218 63.200 0.062 0.000 0.786 105 S HN 0.676 nan 8.310 nan 0.000 0.492 106 W N 1.561 122.789 121.300 -0.120 0.000 2.465 106 W HA 0.108 4.768 4.660 0.000 0.000 0.268 106 W C 1.263 177.689 176.519 -0.153 0.000 1.242 106 W CA 0.385 57.669 57.345 -0.100 0.000 1.248 106 W CB -0.986 28.407 29.460 -0.111 0.000 1.118 106 W HN 0.147 nan 8.180 nan 0.000 0.587 107 V N 1.174 120.444 119.914 -1.074 0.000 2.407 107 V HA -0.307 3.813 4.120 0.001 0.000 0.248 107 V C 2.108 177.881 176.094 -0.535 0.000 1.055 107 V CA 2.422 64.097 62.300 -1.042 0.000 1.049 107 V CB -1.112 29.800 31.823 -1.518 0.000 0.662 107 V HN 0.215 nan 8.190 nan 0.000 0.455 108 W N 0.483 121.672 121.300 -0.185 0.000 2.421 108 W HA -0.105 4.555 4.660 0.000 0.000 0.270 108 W C 2.018 178.535 176.519 -0.004 0.000 1.233 108 W CA 0.909 58.217 57.345 -0.063 0.000 1.226 108 W CB -0.757 28.668 29.460 -0.058 0.000 1.121 108 W HN 0.312 nan 8.180 nan 0.000 0.579 109 N N -0.002 118.805 118.700 0.177 0.000 2.461 109 N HA -0.099 4.642 4.740 0.001 0.000 0.188 109 N C 1.562 177.144 175.510 0.119 0.000 1.134 109 N CA 0.258 53.399 53.050 0.152 0.000 0.878 109 N CB -0.079 38.498 38.487 0.150 0.000 0.972 109 N HN 0.091 nan 8.380 nan 0.000 0.456 110 Q N 0.361 120.220 119.800 0.098 0.000 2.369 110 Q HA 0.080 4.421 4.340 0.001 0.000 0.206 110 Q C 0.105 176.133 176.000 0.047 0.000 0.963 110 Q CA 1.091 56.942 55.803 0.079 0.000 0.894 110 Q CB 0.321 29.098 28.738 0.065 0.000 0.965 110 Q HN 0.222 nan 8.270 nan 0.000 0.475 111 K N -0.412 120.018 120.400 0.049 0.000 2.385 111 K HA 0.305 4.625 4.320 0.001 0.000 0.248 111 K C 0.768 177.396 176.600 0.047 0.000 0.955 111 K CA -0.242 56.056 56.287 0.018 0.000 0.816 111 K CB 1.900 34.377 32.500 -0.038 0.000 1.250 111 K HN -0.068 nan 8.250 nan 0.000 0.434 112 S N -1.096 114.621 115.700 0.028 0.000 2.483 112 S HA -0.024 4.446 4.470 0.001 0.000 0.221 112 S C 0.563 175.190 174.600 0.045 0.000 1.030 112 S CA 0.137 58.364 58.200 0.045 0.000 0.925 112 S CB -0.238 62.985 63.200 0.038 0.000 0.795 112 S HN 0.663 nan 8.310 nan 0.000 0.511 113 D N 2.671 123.076 120.400 0.008 0.000 2.425 113 D HA 0.219 4.859 4.640 0.001 0.000 0.274 113 D C -0.217 176.057 176.300 -0.043 0.000 1.242 113 D CA -0.270 53.727 54.000 -0.003 0.000 1.060 113 D CB -0.071 40.715 40.800 -0.022 0.000 1.112 113 D HN 0.253 nan 8.370 nan 0.000 0.561 114 D N -2.241 118.087 120.400 -0.120 0.000 2.615 114 D HA 0.048 4.689 4.640 0.001 0.000 0.236 114 D C 0.884 176.850 176.300 -0.556 0.000 1.233 114 D CA -0.266 53.492 54.000 -0.404 0.000 0.829 114 D CB -0.340 40.285 40.800 -0.293 0.000 1.024 114 D HN 0.229 nan 8.370 nan 0.000 0.490 115 S N -0.258 115.142 115.700 -0.499 0.000 2.428 115 S HA -0.058 4.412 4.470 0.001 0.000 0.230 115 S C 1.773 176.076 174.600 -0.495 0.000 1.014 115 S CA 0.181 57.930 58.200 -0.752 0.000 0.957 115 S CB -0.533 61.767 63.200 -1.500 0.000 0.784 115 S HN 0.334 nan 8.310 nan 0.000 0.499 116 L N 0.040 121.066 121.223 -0.329 0.000 2.270 116 L HA 0.196 4.536 4.340 0.001 0.000 0.210 116 L C 1.176 178.074 176.870 0.046 0.000 1.104 116 L CA 0.272 55.065 54.840 -0.080 0.000 0.804 116 L CB -0.419 41.739 42.059 0.165 0.000 0.937 116 L HN 0.526 nan 8.230 nan 0.000 0.450 117 Y N -2.722 117.585 120.300 0.012 0.000 2.699 117 Y HA 0.671 5.221 4.550 0.001 0.000 0.326 117 Y C -0.484 175.307 175.900 -0.182 0.000 1.141 117 Y CA -2.183 55.894 58.100 -0.038 0.000 1.246 117 Y CB 0.162 38.611 38.460 -0.018 0.000 1.426 117 Y HN -0.302 nan 8.280 nan 0.000 0.559 118 F N 0.392 120.574 119.950 0.387 0.000 2.470 118 F HA 0.625 5.152 4.527 0.001 0.000 0.329 118 F C -0.220 175.787 175.800 0.344 0.000 1.072 118 F CA -0.853 57.326 58.000 0.298 0.000 0.989 118 F CB 1.969 41.120 39.000 0.251 0.000 1.193 118 F HN 0.374 nan 8.300 nan 0.000 0.481 119 K N 1.264 121.964 120.400 0.500 0.000 2.541 119 K HA 0.456 4.776 4.320 0.001 0.000 0.250 119 K C -0.559 176.299 176.600 0.430 0.000 0.950 119 K CA -0.462 56.067 56.287 0.404 0.000 0.805 119 K CB 1.440 34.160 32.500 0.367 0.000 1.166 119 K HN 0.691 nan 8.250 nan 0.000 0.430 120 S N 2.313 118.190 115.700 0.295 0.000 2.661 120 S HA 0.163 4.633 4.470 0.001 0.000 0.265 120 S C 0.796 175.380 174.600 -0.028 0.000 1.225 120 S CA -0.218 58.122 58.200 0.233 0.000 0.986 120 S CB 0.841 64.110 63.200 0.115 0.000 1.008 120 S HN 0.709 nan 8.310 nan 0.000 0.565 121 E N 0.385 120.391 120.200 -0.324 0.000 2.171 121 E HA -0.142 4.209 4.350 0.001 0.000 0.197 121 E C 1.494 177.817 176.600 -0.461 0.000 0.997 121 E CA 1.699 57.550 56.400 -0.916 0.000 0.810 121 E CB -0.474 28.959 29.700 -0.445 0.000 0.738 121 E HN 0.903 nan 8.360 nan 0.000 0.467 122 T N -3.239 111.199 114.554 -0.193 0.000 3.186 122 T HA 0.379 4.729 4.350 0.001 0.000 0.257 122 T C 1.217 175.892 174.700 -0.041 0.000 1.029 122 T CA 0.164 62.204 62.100 -0.099 0.000 0.916 122 T CB 0.725 69.562 68.868 -0.052 0.000 1.041 122 T HN 0.262 nan 8.240 nan 0.000 0.562 123 G N 1.076 109.866 108.800 -0.016 0.000 2.143 123 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 123 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 123 G C 0.089 175.026 174.900 0.063 0.000 0.981 123 G CA 0.018 45.146 45.100 0.047 0.000 0.665 123 G HN 0.684 nan 8.290 nan 0.000 0.528 124 T N 1.027 115.617 114.554 0.061 0.000 2.814 124 T HA 0.471 4.821 4.350 0.001 0.000 0.297 124 T C 0.633 175.394 174.700 0.101 0.000 0.956 124 T CA -0.163 61.971 62.100 0.056 0.000 1.123 124 T CB 2.177 71.070 68.868 0.041 0.000 0.902 124 T HN 0.372 nan 8.240 nan 0.000 0.528 125 V N 5.148 125.097 119.914 0.058 0.000 2.465 125 V HA 0.335 4.455 4.120 0.001 0.000 0.279 125 V C 0.472 176.593 176.094 0.044 0.000 1.045 125 V CA -0.796 61.542 62.300 0.064 0.000 0.938 125 V CB 1.224 32.971 31.823 -0.126 0.000 0.986 125 V HN 0.796 nan 8.190 nan 0.000 0.467 126 N N 4.021 122.826 118.700 0.175 0.000 2.354 126 N HA 0.404 5.144 4.740 0.001 0.000 0.287 126 N C -0.428 175.220 175.510 0.230 0.000 1.016 126 N CA -0.539 52.611 53.050 0.166 0.000 0.871 126 N CB 1.881 40.475 38.487 0.179 0.000 1.299 126 N HN 0.632 nan 8.380 nan 0.000 0.482 127 K N 2.160 122.593 120.400 0.055 0.000 2.676 127 K HA 0.093 4.413 4.320 0.001 0.000 0.205 127 K C 0.544 177.299 176.600 0.259 0.000 1.084 127 K CA -0.038 56.249 56.287 0.001 0.000 1.057 127 K CB 0.660 32.774 32.500 -0.643 0.000 0.791 127 K HN 0.632 nan 8.250 nan 0.000 0.484 128 E N 0.100 120.458 120.200 0.263 0.000 2.502 128 E HA -0.006 4.345 4.350 0.001 0.000 0.194 128 E C 0.336 177.155 176.600 0.365 0.000 1.062 128 E CA 0.429 56.983 56.400 0.256 0.000 0.867 128 E CB 0.477 30.262 29.700 0.141 0.000 0.888 128 E HN -0.076 nan 8.360 nan 0.000 0.510 129 T N -0.220 114.625 114.554 0.485 0.000 2.827 129 T HA 0.320 4.670 4.350 0.001 0.000 0.328 129 T C -1.530 173.490 174.700 0.534 0.000 1.598 129 T CA -0.795 61.597 62.100 0.486 0.000 1.043 129 T CB 0.988 70.100 68.868 0.407 0.000 1.447 129 T HN 0.137 nan 8.240 nan 0.000 0.491 130 L N 3.562 125.004 121.223 0.365 0.000 2.367 130 L HA 0.376 4.716 4.340 0.001 0.000 0.275 130 L C 0.973 177.840 176.870 -0.004 0.000 1.129 130 L CA -0.745 54.196 54.840 0.168 0.000 0.839 130 L CB 0.480 42.581 42.059 0.069 0.000 1.133 130 L HN 0.614 nan 8.230 nan 0.000 0.453 131 N N 6.062 124.580 118.700 -0.303 0.000 2.440 131 N HA 0.018 4.759 4.740 0.001 0.000 0.265 131 N C -1.492 173.809 175.510 -0.349 0.000 1.239 131 N CA -1.326 51.325 53.050 -0.665 0.000 0.909 131 N CB 1.192 39.188 38.487 -0.819 0.000 1.066 131 N HN 0.354 nan 8.380 nan 0.000 0.474 132 P HA -0.139 nan 4.420 nan 0.000 0.226 132 P C 1.484 178.655 177.300 -0.215 0.000 1.146 132 P CA 0.807 63.633 63.100 -0.457 0.000 0.773 132 P CB 0.398 31.703 31.700 -0.658 0.000 0.772 133 L N -0.390 120.767 121.223 -0.111 0.000 2.141 133 L HA -0.037 4.303 4.340 0.001 0.000 0.209 133 L C 1.890 178.855 176.870 0.158 0.000 1.094 133 L CA 0.849 55.746 54.840 0.096 0.000 0.763 133 L CB -0.742 41.491 42.059 0.290 0.000 0.908 133 L HN -0.093 nan 8.230 nan 0.000 0.437 134 A N -0.238 122.567 122.820 -0.026 0.000 3.029 134 A HA 0.113 4.434 4.320 0.001 0.000 0.251 134 A C 1.772 179.301 177.584 -0.092 0.000 1.749 134 A CA 0.434 52.408 52.037 -0.106 0.000 1.386 134 A CB -0.547 18.324 19.000 -0.214 0.000 1.043 134 A HN 0.447 nan 8.150 nan 0.000 0.638 135 S N 0.810 116.492 115.700 -0.030 0.000 2.419 135 S HA -0.227 4.244 4.470 0.001 0.000 0.235 135 S C 1.478 176.043 174.600 -0.058 0.000 1.019 135 S CA 1.271 59.442 58.200 -0.048 0.000 0.982 135 S CB -0.338 62.863 63.200 0.002 0.000 0.789 135 S HN 0.776 nan 8.310 nan 0.000 0.490 136 D N 1.911 122.293 120.400 -0.030 0.000 2.117 136 D HA -0.085 4.555 4.640 0.001 0.000 0.198 136 D C 1.960 178.233 176.300 -0.045 0.000 0.982 136 D CA 1.069 55.055 54.000 -0.024 0.000 0.828 136 D CB -0.776 40.024 40.800 0.001 0.000 0.967 136 D HN 0.446 nan 8.370 nan 0.000 0.464 137 V N 1.064 120.937 119.914 -0.069 0.000 2.453 137 V HA -0.156 3.965 4.120 0.001 0.000 0.247 137 V C 2.661 178.689 176.094 -0.110 0.000 1.048 137 V CA 0.715 62.979 62.300 -0.060 0.000 1.049 137 V CB -0.265 31.515 31.823 -0.072 0.000 0.672 137 V HN 0.136 nan 8.190 nan 0.000 0.457 138 I N 0.367 120.804 120.570 -0.222 0.000 2.142 138 I HA -0.229 3.941 4.170 0.001 0.000 0.240 138 I C 2.600 178.496 176.117 -0.369 0.000 1.078 138 I CA 1.785 62.795 61.300 -0.485 0.000 1.343 138 I CB -1.255 36.437 38.000 -0.513 0.000 1.046 138 I HN 0.316 nan 8.210 nan 0.000 0.405 139 R N 1.149 121.526 120.500 -0.205 0.000 2.091 139 R HA -0.233 4.107 4.340 0.001 0.000 0.238 139 R C 2.357 178.609 176.300 -0.080 0.000 1.136 139 R CA 1.942 57.965 56.100 -0.128 0.000 0.959 139 R CB -0.107 30.151 30.300 -0.070 0.000 0.856 139 R HN 0.316 nan 8.270 nan 0.000 0.437 140 K N 0.076 120.451 120.400 -0.042 0.000 1.973 140 K HA -0.140 4.180 4.320 0.001 0.000 0.210 140 K C 1.845 178.481 176.600 0.060 0.000 1.045 140 K CA 1.553 57.851 56.287 0.019 0.000 0.937 140 K CB -0.013 32.516 32.500 0.048 0.000 0.721 140 K HN 0.097 nan 8.250 nan 0.000 0.438 141 E N 0.101 120.358 120.200 0.095 0.000 2.051 141 E HA -0.193 4.157 4.350 0.001 0.000 0.192 141 E C 2.189 178.829 176.600 0.068 0.000 0.991 141 E CA 1.302 57.818 56.400 0.192 0.000 0.799 141 E CB -0.443 29.451 29.700 0.323 0.000 0.748 141 E HN 0.422 nan 8.360 nan 0.000 0.449 142 Y N 0.845 120.918 120.300 -0.379 0.000 2.242 142 Y HA -0.024 4.526 4.550 0.001 0.000 0.291 142 Y C 2.595 178.044 175.900 -0.752 0.000 1.137 142 Y CA 0.811 58.460 58.100 -0.752 0.000 1.181 142 Y CB -1.205 36.741 38.460 -0.857 0.000 0.989 142 Y HN 0.087 nan 8.280 nan 0.000 0.527 143 G N -0.264 108.396 108.800 -0.234 0.000 2.421 143 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 143 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 143 G C 1.571 176.446 174.900 -0.043 0.000 1.171 143 G CA 1.008 46.021 45.100 -0.145 0.000 0.775 143 G HN 0.409 nan 8.290 nan 0.000 0.543 144 E N -0.388 119.841 120.200 0.049 0.000 2.077 144 E HA -0.083 4.268 4.350 0.001 0.000 0.193 144 E C 2.397 179.132 176.600 0.225 0.000 0.989 144 E CA 0.764 57.276 56.400 0.187 0.000 0.800 144 E CB -0.171 29.710 29.700 0.303 0.000 0.746 144 E HN 0.333 nan 8.360 nan 0.000 0.452 145 L N 0.299 121.633 121.223 0.185 0.000 2.027 145 L HA -0.178 4.163 4.340 0.001 0.000 0.206 145 L C 2.022 178.992 176.870 0.166 0.000 1.074 145 L CA 1.683 56.626 54.840 0.171 0.000 0.745 145 L CB -0.539 41.516 42.059 -0.007 0.000 0.898 145 L HN 0.222 nan 8.230 nan 0.000 0.433 146 Y N -0.929 119.326 120.300 -0.076 0.000 2.181 146 Y HA -0.276 4.274 4.550 0.001 0.000 0.288 146 Y C 2.465 178.228 175.900 -0.228 0.000 1.146 146 Y CA 1.068 59.079 58.100 -0.148 0.000 1.164 146 Y CB -0.536 37.761 38.460 -0.273 0.000 0.982 146 Y HN 0.235 nan 8.280 nan 0.000 0.515 147 T N 0.010 114.555 114.554 -0.014 0.000 2.737 147 T HA -0.178 4.172 4.350 0.001 0.000 0.265 147 T C 2.105 176.762 174.700 -0.073 0.000 1.038 147 T CA 1.137 63.197 62.100 -0.066 0.000 1.144 147 T CB -0.456 68.398 68.868 -0.023 0.000 0.866 147 T HN 0.447 nan 8.240 nan 0.000 0.434 148 A N 0.859 123.612 122.820 -0.112 0.000 1.898 148 A HA -0.003 4.318 4.320 0.001 0.000 0.216 148 A C 2.012 179.273 177.584 -0.538 0.000 1.181 148 A CA 1.230 53.096 52.037 -0.285 0.000 0.620 148 A CB -0.955 17.647 19.000 -0.664 0.000 0.819 148 A HN 0.486 nan 8.150 nan 0.000 0.442 149 F N 1.019 120.618 119.950 -0.585 0.000 2.134 149 F HA -0.085 4.443 4.527 0.000 0.000 0.299 149 F C 2.527 178.128 175.800 -0.332 0.000 1.097 149 F CA 1.206 58.784 58.000 -0.704 0.000 1.264 149 F CB -0.390 38.477 39.000 -0.221 0.000 1.001 149 F HN 0.255 nan 8.300 nan 0.000 0.479 150 A N 0.488 123.365 122.820 0.095 0.000 1.883 150 A HA -0.149 4.171 4.320 0.001 0.000 0.217 150 A C 2.430 180.074 177.584 0.100 0.000 1.186 150 A CA 2.067 54.285 52.037 0.301 0.000 0.624 150 A CB -1.639 17.554 19.000 0.322 0.000 0.822 150 A HN 0.522 nan 8.150 nan 0.000 0.444 151 A N -0.258 122.514 122.820 -0.080 0.000 1.908 151 A HA 0.128 4.449 4.320 0.001 0.000 0.218 151 A C 2.490 179.975 177.584 -0.165 0.000 1.181 151 A CA 2.239 54.213 52.037 -0.105 0.000 0.627 151 A CB -1.017 17.923 19.000 -0.100 0.000 0.818 151 A HN 1.152 nan 8.150 nan 0.000 0.445 152 A N -1.609 120.997 122.820 -0.357 0.000 2.015 152 A HA 0.021 4.341 4.320 0.001 0.000 0.219 152 A C 1.912 179.353 177.584 -0.238 0.000 1.163 152 A CA 1.671 53.494 52.037 -0.356 0.000 0.646 152 A CB -0.297 18.281 19.000 -0.703 0.000 0.806 152 A HN 0.416 nan 8.150 nan 0.000 0.448 153 M N -1.029 118.401 119.600 -0.284 0.000 2.428 153 M HA 0.147 4.627 4.480 0.001 0.000 0.239 153 M C 1.581 178.014 176.300 0.222 0.000 1.121 153 M CA 0.459 55.736 55.300 -0.040 0.000 1.019 153 M CB -0.679 31.698 32.600 -0.372 0.000 1.485 153 M HN 0.503 nan 8.290 nan 0.000 0.484 154 K N 1.449 121.902 120.400 0.089 0.000 2.089 154 K HA -0.173 4.147 4.320 0.001 0.000 0.210 154 K C -0.979 175.519 176.600 -0.170 0.000 1.048 154 K CA 1.648 57.877 56.287 -0.096 0.000 0.926 154 K CB -0.644 31.767 32.500 -0.149 0.000 0.714 154 K HN 0.143 nan 8.250 nan 0.000 0.448 155 P HA -0.113 nan 4.420 nan 0.000 0.223 155 P C -0.117 176.804 177.300 -0.631 0.000 1.151 155 P CA 1.122 63.900 63.100 -0.536 0.000 0.787 155 P CB 0.108 31.314 31.700 -0.822 0.000 0.788 156 Y N -0.724 119.568 120.300 -0.013 0.000 2.658 156 Y HA 0.197 4.748 4.550 0.001 0.000 0.276 156 Y C 1.823 177.772 175.900 0.081 0.000 1.167 156 Y CA -0.568 57.540 58.100 0.014 0.000 1.230 156 Y CB -0.669 37.789 38.460 -0.003 0.000 1.144 156 Y HN -0.019 nan 8.280 nan 0.000 0.529 157 K N 0.061 120.562 120.400 0.169 0.000 2.160 157 K HA -0.235 4.085 4.320 0.001 0.000 0.206 157 K C 1.065 177.763 176.600 0.163 0.000 1.047 157 K CA 2.126 58.553 56.287 0.234 0.000 0.930 157 K CB -0.325 32.137 32.500 -0.063 0.000 0.720 157 K HN 0.288 nan 8.250 nan 0.000 0.450 158 D N 1.673 122.124 120.400 0.084 0.000 2.310 158 D HA -0.128 4.512 4.640 0.001 0.000 0.212 158 D C 1.743 178.086 176.300 0.072 0.000 0.965 158 D CA 1.260 55.297 54.000 0.062 0.000 0.879 158 D CB -0.097 40.717 40.800 0.024 0.000 0.921 158 D HN 0.340 nan 8.370 nan 0.000 0.510 159 V N -2.369 117.605 119.914 0.101 0.000 3.578 159 V HA 0.359 4.479 4.120 0.001 0.000 0.290 159 V C 0.757 176.894 176.094 0.073 0.000 1.376 159 V CA -0.582 61.762 62.300 0.074 0.000 1.083 159 V CB -0.642 31.234 31.823 0.088 0.000 0.911 159 V HN -0.020 nan 8.190 nan 0.000 0.433 160 I N 1.714 122.342 120.570 0.098 0.000 2.297 160 I HA 0.567 4.737 4.170 0.001 0.000 0.291 160 I C 1.344 177.484 176.117 0.038 0.000 1.033 160 I CA 0.097 61.429 61.300 0.055 0.000 1.253 160 I CB 1.613 39.639 38.000 0.043 0.000 1.396 160 I HN 0.182 nan 8.210 nan 0.000 0.476 161 A N 6.384 129.208 122.820 0.006 0.000 2.095 161 A HA 0.155 4.476 4.320 0.001 0.000 0.212 161 A C 0.798 178.358 177.584 -0.041 0.000 1.162 161 A CA 0.772 52.837 52.037 0.045 0.000 0.753 161 A CB 0.276 19.368 19.000 0.153 0.000 0.840 161 A HN 0.710 nan 8.150 nan 0.000 0.468 162 K N -1.230 119.078 120.400 -0.154 0.000 2.642 162 K HA 0.579 4.899 4.320 0.001 0.000 0.290 162 K C -2.283 174.098 176.600 -0.365 0.000 1.006 162 K CA -0.677 55.452 56.287 -0.264 0.000 0.869 162 K CB 0.920 33.218 32.500 -0.337 0.000 1.499 162 K HN 0.088 nan 8.250 nan 0.000 0.403 163 I N 2.780 123.074 120.570 -0.460 0.000 2.466 163 I HA 0.328 4.498 4.170 0.001 0.000 0.289 163 I C -1.219 174.607 176.117 -0.485 0.000 1.026 163 I CA -0.795 60.186 61.300 -0.530 0.000 1.078 163 I CB 1.645 39.157 38.000 -0.813 0.000 1.249 163 I HN 0.536 nan 8.210 nan 0.000 0.429 164 Y N 5.948 126.035 120.300 -0.356 0.000 2.342 164 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 164 Y C -0.137 175.582 175.900 -0.301 0.000 1.067 164 Y CA -0.669 57.271 58.100 -0.268 0.000 1.128 164 Y CB 1.591 39.920 38.460 -0.219 0.000 1.200 164 Y HN 0.288 nan 8.280 nan 0.000 0.464 165 L N 2.255 123.480 121.223 0.004 0.000 2.331 165 L HA 0.437 4.777 4.340 0.001 0.000 0.275 165 L C -0.035 176.856 176.870 0.035 0.000 1.022 165 L CA -0.858 53.940 54.840 -0.069 0.000 0.812 165 L CB 1.774 43.799 42.059 -0.057 0.000 1.257 165 L HN 0.472 nan 8.230 nan 0.000 0.435 166 S N 0.631 116.359 115.700 0.047 0.000 2.404 166 S HA 0.350 4.820 4.470 0.001 0.000 0.309 166 S C 0.871 175.589 174.600 0.197 0.000 1.076 166 S CA -0.442 57.834 58.200 0.128 0.000 1.095 166 S CB 0.793 64.149 63.200 0.260 0.000 0.972 166 S HN 0.805 nan 8.310 nan 0.000 0.484 167 G N 2.908 111.813 108.800 0.175 0.000 2.985 167 G HA2 0.531 4.491 3.960 0.001 0.000 0.209 167 G HA3 0.531 4.491 3.960 0.001 0.000 0.209 167 G C 0.650 175.705 174.900 0.259 0.000 1.165 167 G CA 0.193 45.445 45.100 0.253 0.000 0.776 167 G HN 1.116 nan 8.290 nan 0.000 0.541 168 G N -0.808 108.093 108.800 0.168 0.000 2.360 168 G HA2 0.389 4.349 3.960 0.001 0.000 0.276 168 G HA3 0.389 4.349 3.960 0.001 0.000 0.276 168 G C -3.320 171.590 174.900 0.017 0.000 1.256 168 G CA -0.795 44.361 45.100 0.094 0.000 0.890 168 G HN -0.055 nan 8.290 nan 0.000 0.486 169 P HA 0.383 nan 4.420 nan 0.000 0.265 169 P C 0.653 177.828 177.300 -0.207 0.000 1.193 169 P CA 1.842 64.887 63.100 -0.092 0.000 0.765 169 P CB 1.186 32.785 31.700 -0.169 0.000 0.823 170 A N 3.462 126.115 122.820 -0.278 0.000 2.829 170 A HA -0.113 4.207 4.320 0.001 0.000 0.267 170 A C 1.534 178.745 177.584 -0.622 0.000 1.370 170 A CA 1.616 53.455 52.037 -0.332 0.000 0.900 170 A CB -2.441 16.505 19.000 -0.090 0.000 1.044 170 A HN 1.077 nan 8.150 nan 0.000 0.691 171 G N -2.484 105.722 108.800 -0.990 0.000 2.157 171 G HA2 -0.141 3.819 3.960 0.001 0.000 0.248 171 G HA3 -0.141 3.819 3.960 0.001 0.000 0.248 171 G C -0.236 174.570 174.900 -0.157 0.000 0.979 171 G CA 1.047 45.840 45.100 -0.512 0.000 0.650 171 G HN 1.247 nan 8.290 nan 0.000 0.529 172 E N -0.883 119.259 120.200 -0.095 0.000 2.202 172 E HA 0.632 4.982 4.350 0.001 0.000 0.272 172 E C 0.021 176.685 176.600 0.106 0.000 0.951 172 E CA -1.063 55.366 56.400 0.049 0.000 0.813 172 E CB 1.857 31.610 29.700 0.088 0.000 1.151 172 E HN 0.224 nan 8.360 nan 0.000 0.398 173 L N 4.440 125.791 121.223 0.213 0.000 2.536 173 L HA 0.214 4.555 4.340 0.001 0.000 0.282 173 L C -0.383 176.604 176.870 0.194 0.000 1.174 173 L CA 0.859 55.830 54.840 0.219 0.000 0.989 173 L CB -1.022 41.230 42.059 0.322 0.000 1.311 173 L HN 0.586 nan 8.230 nan 0.000 0.455 174 R N 2.131 122.614 120.500 -0.029 0.000 2.764 174 R HA 0.363 4.703 4.340 0.001 0.000 0.276 174 R C -1.534 174.549 176.300 -0.361 0.000 1.021 174 R CA -1.025 54.950 56.100 -0.208 0.000 0.870 174 R CB 0.469 30.683 30.300 -0.142 0.000 1.293 174 R HN 0.151 nan 8.270 nan 0.000 0.469 175 Y N 0.329 120.434 120.300 -0.324 0.000 2.403 175 Y HA 0.408 4.958 4.550 0.000 0.000 0.323 175 Y C -1.637 173.991 175.900 -0.452 0.000 1.226 175 Y CA -2.252 55.604 58.100 -0.407 0.000 1.235 175 Y CB 1.526 39.806 38.460 -0.300 0.000 1.248 175 Y HN 0.394 nan 8.280 nan 0.000 0.489 176 P HA 0.022 nan 4.420 nan 0.000 0.218 176 P C 0.133 177.279 177.300 -0.256 0.000 1.793 176 P CA 0.159 63.007 63.100 -0.420 0.000 0.941 176 P CB -0.165 31.252 31.700 -0.472 0.000 1.919 177 S N -0.239 115.357 115.700 -0.172 0.000 2.489 177 S HA -0.084 4.387 4.470 0.001 0.000 0.228 177 S C 0.623 175.308 174.600 0.141 0.000 0.995 177 S CA 0.046 58.249 58.200 0.005 0.000 0.934 177 S CB -1.031 62.198 63.200 0.049 0.000 0.771 177 S HN 0.410 nan 8.310 nan 0.000 0.522 178 Y N 1.540 121.880 120.300 0.066 0.000 2.426 178 Y HA 0.751 5.301 4.550 0.000 0.000 0.325 178 Y C -0.346 175.602 175.900 0.080 0.000 0.989 178 Y CA -0.951 57.227 58.100 0.129 0.000 1.284 178 Y CB 0.544 39.189 38.460 0.307 0.000 1.104 178 Y HN 0.122 nan 8.280 nan 0.000 0.481 179 T N -1.359 113.262 114.554 0.112 0.000 2.900 179 T HA 0.304 4.655 4.350 0.001 0.000 0.303 179 T C 0.472 175.202 174.700 0.051 0.000 1.142 179 T CA -0.555 61.572 62.100 0.046 0.000 1.007 179 T CB 1.695 70.554 68.868 -0.015 0.000 1.156 179 T HN 0.461 nan 8.240 nan 0.000 0.490 180 T N 1.863 116.436 114.554 0.032 0.000 2.652 180 T HA -0.145 4.205 4.350 0.001 0.000 0.267 180 T C 2.312 177.020 174.700 0.012 0.000 1.039 180 T CA 2.294 64.406 62.100 0.020 0.000 1.153 180 T CB -0.760 68.113 68.868 0.008 0.000 0.863 180 T HN 0.919 nan 8.240 nan 0.000 0.428 181 S N 1.384 117.086 115.700 0.004 0.000 2.419 181 S HA -0.155 4.316 4.470 0.001 0.000 0.235 181 S C 1.655 176.259 174.600 0.007 0.000 1.019 181 S CA 1.446 59.645 58.200 -0.001 0.000 0.982 181 S CB -0.365 62.828 63.200 -0.012 0.000 0.789 181 S HN 0.396 nan 8.310 nan 0.000 0.490 182 D N 1.023 121.434 120.400 0.017 0.000 2.339 182 D HA 0.234 4.874 4.640 0.001 0.000 0.217 182 D C 1.304 177.623 176.300 0.031 0.000 1.050 182 D CA 0.608 54.623 54.000 0.025 0.000 0.856 182 D CB -0.263 40.557 40.800 0.034 0.000 0.922 182 D HN 0.517 nan 8.370 nan 0.000 0.518 183 G N 0.611 109.429 108.800 0.031 0.000 2.198 183 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 183 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 183 G C 0.819 175.750 174.900 0.051 0.000 1.025 183 G CA 0.990 46.109 45.100 0.032 0.000 0.769 183 G HN 0.450 nan 8.290 nan 0.000 0.507 184 T N -2.261 112.341 114.554 0.080 0.000 3.182 184 T HA 0.576 4.926 4.350 0.001 0.000 0.277 184 T C 1.323 176.136 174.700 0.189 0.000 1.013 184 T CA 0.710 62.889 62.100 0.132 0.000 0.900 184 T CB 1.030 69.989 68.868 0.152 0.000 1.098 184 T HN 1.306 nan 8.240 nan 0.000 0.543 185 G N 0.944 109.813 108.800 0.116 0.000 2.664 185 G HA2 0.345 4.305 3.960 0.001 0.000 0.242 185 G HA3 0.345 4.305 3.960 0.001 0.000 0.242 185 G C -0.393 174.488 174.900 -0.032 0.000 1.225 185 G CA -0.770 44.386 45.100 0.093 0.000 0.849 185 G HN 0.548 nan 8.290 nan 0.000 0.581 186 Y N 1.929 121.977 120.300 -0.420 0.000 2.788 186 Y HA 0.237 4.788 4.550 0.001 0.000 0.341 186 Y C -1.026 174.596 175.900 -0.463 0.000 1.258 186 Y CA -0.903 56.645 58.100 -0.920 0.000 1.503 186 Y CB 1.063 38.755 38.460 -1.279 0.000 1.325 186 Y HN 0.339 nan 8.280 nan 0.000 0.614 187 P HA 0.172 nan 4.420 nan 0.000 0.254 187 P C -0.678 176.455 177.300 -0.277 0.000 1.620 187 P CA -0.084 62.231 63.100 -1.309 0.000 1.050 187 P CB 0.182 31.085 31.700 -1.329 0.000 1.539 188 S N 1.240 116.863 115.700 -0.128 0.000 2.596 188 S HA 0.195 4.665 4.470 0.001 0.000 0.260 188 S C 0.748 175.495 174.600 0.246 0.000 1.336 188 S CA -0.517 57.727 58.200 0.073 0.000 0.993 188 S CB 0.412 63.640 63.200 0.047 0.000 0.923 188 S HN 0.354 nan 8.310 nan 0.000 0.567 189 R N 0.187 120.778 120.500 0.152 0.000 2.539 189 R HA 0.555 4.896 4.340 0.001 0.000 0.275 189 R C 0.501 176.868 176.300 0.112 0.000 1.077 189 R CA -0.511 55.657 56.100 0.114 0.000 1.097 189 R CB -0.035 30.307 30.300 0.070 0.000 1.018 189 R HN 0.581 nan 8.270 nan 0.000 0.483 190 G N 1.457 110.287 108.800 0.051 0.000 2.562 190 G HA2 0.269 4.229 3.960 0.001 0.000 0.275 190 G HA3 0.269 4.229 3.960 0.001 0.000 0.275 190 G C -0.893 173.976 174.900 -0.051 0.000 1.196 190 G CA -0.930 44.196 45.100 0.043 0.000 0.908 190 G HN 0.527 nan 8.290 nan 0.000 0.524 191 K N -0.436 119.945 120.400 -0.032 0.000 2.207 191 K HA 0.372 4.693 4.320 0.001 0.000 0.255 191 K C -0.964 175.610 176.600 -0.043 0.000 0.941 191 K CA -0.473 55.809 56.287 -0.009 0.000 0.825 191 K CB 1.801 34.333 32.500 0.053 0.000 1.119 191 K HN 0.331 nan 8.250 nan 0.000 0.430 192 F N 1.660 121.662 119.950 0.087 0.000 2.518 192 F HA 0.021 4.548 4.527 0.001 0.000 0.359 192 F C 1.345 177.322 175.800 0.295 0.000 1.118 192 F CA 0.191 58.243 58.000 0.088 0.000 1.287 192 F CB 0.667 39.632 39.000 -0.058 0.000 1.132 192 F HN 0.244 nan 8.300 nan 0.000 0.587 193 Q N 2.949 122.997 119.800 0.414 0.000 2.404 193 Q HA 0.378 4.718 4.340 0.001 0.000 0.368 193 Q C -0.181 176.089 176.000 0.451 0.000 0.939 193 Q CA -0.102 55.961 55.803 0.433 0.000 1.099 193 Q CB 1.140 30.079 28.738 0.334 0.000 1.284 193 Q HN 0.665 nan 8.270 nan 0.000 0.421 194 A N 0.108 123.098 122.820 0.283 0.000 2.812 194 A HA 0.356 4.676 4.320 0.001 0.000 0.294 194 A C -0.324 177.120 177.584 -0.234 0.000 1.014 194 A CA -0.303 51.814 52.037 0.132 0.000 1.024 194 A CB -0.026 19.147 19.000 0.287 0.000 1.162 194 A HN 0.274 nan 8.150 nan 0.000 0.511 195 Y N 0.612 121.052 120.300 0.233 0.000 2.524 195 Y HA 0.136 4.687 4.550 0.000 0.000 0.266 195 Y C 1.422 177.417 175.900 0.160 0.000 1.180 195 Y CA 0.286 58.486 58.100 0.167 0.000 1.244 195 Y CB 0.163 38.702 38.460 0.132 0.000 1.125 195 Y HN 0.410 nan 8.280 nan 0.000 0.524 196 T N -2.690 112.001 114.554 0.229 0.000 2.882 196 T HA 0.095 4.445 4.350 0.001 0.000 0.287 196 T C 1.152 175.946 174.700 0.157 0.000 1.014 196 T CA -0.650 61.554 62.100 0.173 0.000 1.049 196 T CB 1.414 70.331 68.868 0.082 0.000 1.001 196 T HN 0.088 nan 8.240 nan 0.000 0.525 197 E N 0.419 120.706 120.200 0.145 0.000 2.118 197 E HA -0.105 4.245 4.350 0.001 0.000 0.195 197 E C 1.472 178.161 176.600 0.148 0.000 0.992 197 E CA 0.943 57.422 56.400 0.132 0.000 0.804 197 E CB -0.448 29.325 29.700 0.122 0.000 0.741 197 E HN 0.778 nan 8.360 nan 0.000 0.458 198 F N 1.504 121.469 119.950 0.025 0.000 2.134 198 F HA -0.159 4.368 4.527 0.001 0.000 0.299 198 F C 2.275 178.131 175.800 0.093 0.000 1.097 198 F CA 1.388 59.409 58.000 0.034 0.000 1.264 198 F CB -0.316 38.673 39.000 -0.018 0.000 1.001 198 F HN -0.007 nan 8.300 nan 0.000 0.479 199 A N 0.049 122.967 122.820 0.162 0.000 1.898 199 A HA -0.175 4.145 4.320 0.001 0.000 0.216 199 A C 2.231 179.871 177.584 0.093 0.000 1.181 199 A CA 1.730 53.892 52.037 0.207 0.000 0.620 199 A CB -0.605 18.570 19.000 0.291 0.000 0.819 199 A HN 0.428 nan 8.150 nan 0.000 0.442 200 K N 0.544 120.971 120.400 0.044 0.000 2.002 200 K HA -0.142 4.178 4.320 0.001 0.000 0.209 200 K C 2.387 178.975 176.600 -0.021 0.000 1.048 200 K CA 1.836 58.133 56.287 0.016 0.000 0.930 200 K CB -0.296 32.230 32.500 0.044 0.000 0.714 200 K HN 0.633 nan 8.250 nan 0.000 0.438 201 S N 1.208 116.877 115.700 -0.051 0.000 2.399 201 S HA -0.082 4.388 4.470 0.001 0.000 0.231 201 S C 1.811 176.331 174.600 -0.135 0.000 1.022 201 S CA 0.815 58.963 58.200 -0.086 0.000 0.983 201 S CB -0.096 63.056 63.200 -0.079 0.000 0.803 201 S HN 0.107 nan 8.310 nan 0.000 0.480 202 K N 0.832 121.125 120.400 -0.179 0.000 2.057 202 K HA 0.059 4.380 4.320 0.001 0.000 0.206 202 K C 1.770 178.312 176.600 -0.097 0.000 1.050 202 K CA 1.007 57.239 56.287 -0.092 0.000 0.935 202 K CB -0.744 31.750 32.500 -0.009 0.000 0.715 202 K HN 0.499 nan 8.250 nan 0.000 0.439 203 F N 2.399 121.972 119.950 -0.628 0.000 2.075 203 F HA -0.163 4.365 4.527 0.001 0.000 0.297 203 F C 2.536 178.133 175.800 -0.338 0.000 1.113 203 F CA 1.546 58.856 58.000 -1.149 0.000 1.218 203 F CB -0.482 37.743 39.000 -1.292 0.000 0.984 203 F HN -0.061 nan 8.300 nan 0.000 0.472 204 R N 0.472 120.748 120.500 -0.373 0.000 2.096 204 R HA -0.201 4.139 4.340 0.001 0.000 0.240 204 R C 2.354 178.519 176.300 -0.225 0.000 1.139 204 R CA 2.342 58.253 56.100 -0.314 0.000 0.952 204 R CB -0.693 29.522 30.300 -0.141 0.000 0.854 204 R HN 0.465 nan 8.270 nan 0.000 0.436 205 L N -0.963 120.181 121.223 -0.132 0.000 2.141 205 L HA -0.183 4.157 4.340 0.001 0.000 0.209 205 L C 2.319 179.165 176.870 -0.040 0.000 1.094 205 L CA 1.208 56.004 54.840 -0.073 0.000 0.763 205 L CB -0.523 41.517 42.059 -0.032 0.000 0.908 205 L HN 0.407 nan 8.230 nan 0.000 0.437 206 W N 0.332 121.519 121.300 -0.188 0.000 2.355 206 W HA -0.176 4.484 4.660 0.001 0.000 0.309 206 W C 2.264 178.695 176.519 -0.147 0.000 1.206 206 W CA 1.616 58.898 57.345 -0.105 0.000 1.284 206 W CB -0.233 29.205 29.460 -0.036 0.000 1.145 206 W HN -0.206 nan 8.180 nan 0.000 0.502 207 V N 1.198 121.030 119.914 -0.138 0.000 2.261 207 V HA -0.335 3.785 4.120 0.001 0.000 0.246 207 V C 2.344 178.295 176.094 -0.239 0.000 1.047 207 V CA 2.094 64.270 62.300 -0.206 0.000 1.015 207 V CB -1.207 30.498 31.823 -0.197 0.000 0.642 207 V HN 0.225 nan 8.190 nan 0.000 0.446 208 L N 0.466 121.562 121.223 -0.211 0.000 2.127 208 L HA -0.208 4.133 4.340 0.001 0.000 0.211 208 L C 2.506 179.259 176.870 -0.195 0.000 1.089 208 L CA 1.838 56.576 54.840 -0.171 0.000 0.757 208 L CB -0.759 41.215 42.059 -0.141 0.000 0.899 208 L HN 0.498 nan 8.230 nan 0.000 0.434 209 N N 0.655 119.204 118.700 -0.252 0.000 2.142 209 N HA -0.233 4.508 4.740 0.001 0.000 0.186 209 N C 1.945 177.235 175.510 -0.366 0.000 1.023 209 N CA 1.229 54.121 53.050 -0.263 0.000 0.852 209 N CB 0.151 38.490 38.487 -0.246 0.000 0.998 209 N HN 0.309 nan 8.380 nan 0.000 0.424 210 K N -0.513 119.537 120.400 -0.584 0.000 2.057 210 K HA -0.133 4.187 4.320 0.001 0.000 0.206 210 K C 1.032 177.191 176.600 -0.735 0.000 1.050 210 K CA 1.298 57.121 56.287 -0.774 0.000 0.935 210 K CB -0.024 31.767 32.500 -1.182 0.000 0.715 210 K HN 0.271 nan 8.250 nan 0.000 0.439 211 Y N -1.415 118.720 120.300 -0.275 0.000 2.442 211 Y HA 0.229 4.779 4.550 0.000 0.000 0.250 211 Y C 1.575 177.364 175.900 -0.184 0.000 1.113 211 Y CA 0.098 58.064 58.100 -0.222 0.000 1.273 211 Y CB 1.293 39.588 38.460 -0.275 0.000 1.138 211 Y HN 0.353 nan 8.280 nan 0.000 0.522 212 G N 0.556 109.310 108.800 -0.076 0.000 2.900 212 G HA2 -0.324 3.636 3.960 0.001 0.000 0.223 212 G HA3 -0.324 3.636 3.960 0.001 0.000 0.223 212 G C 0.363 175.219 174.900 -0.073 0.000 1.293 212 G CA 0.359 45.414 45.100 -0.076 0.000 0.792 212 G HN 0.587 nan 8.290 nan 0.000 0.527 213 S N -0.827 114.831 115.700 -0.070 0.000 2.618 213 S HA 0.697 5.167 4.470 0.001 0.000 0.277 213 S C 0.581 175.100 174.600 -0.134 0.000 1.138 213 S CA 0.223 58.368 58.200 -0.092 0.000 0.844 213 S CB 1.961 65.115 63.200 -0.075 0.000 1.127 213 S HN 1.294 nan 8.310 nan 0.000 0.474 214 L N 2.095 123.233 121.223 -0.141 0.000 2.079 214 L HA -0.051 4.290 4.340 0.001 0.000 0.210 214 L C 1.781 178.538 176.870 -0.189 0.000 1.081 214 L CA 2.044 56.776 54.840 -0.181 0.000 0.752 214 L CB -1.422 40.557 42.059 -0.133 0.000 0.896 214 L HN 0.865 nan 8.230 nan 0.000 0.433 215 N N -1.034 117.584 118.700 -0.137 0.000 2.166 215 N HA -0.174 4.566 4.740 0.001 0.000 0.186 215 N C 1.477 176.895 175.510 -0.153 0.000 1.019 215 N CA 1.179 54.156 53.050 -0.122 0.000 0.856 215 N CB -0.031 38.406 38.487 -0.083 0.000 0.993 215 N HN 0.385 nan 8.380 nan 0.000 0.426 216 E N 0.487 120.589 120.200 -0.164 0.000 2.158 216 E HA -0.028 4.322 4.350 0.001 0.000 0.191 216 E C 2.222 178.571 176.600 -0.419 0.000 0.982 216 E CA 0.373 56.663 56.400 -0.183 0.000 0.823 216 E CB -0.241 29.419 29.700 -0.067 0.000 0.766 216 E HN 0.185 nan 8.360 nan 0.000 0.468 217 V N 2.586 122.177 119.914 -0.539 0.000 2.261 217 V HA -0.256 3.864 4.120 0.001 0.000 0.246 217 V C 2.016 177.606 176.094 -0.839 0.000 1.047 217 V CA 1.757 63.448 62.300 -1.015 0.000 1.015 217 V CB -0.556 30.737 31.823 -0.884 0.000 0.642 217 V HN 0.208 nan 8.190 nan 0.000 0.446 218 N N 0.168 118.601 118.700 -0.445 0.000 2.149 218 N HA -0.164 4.576 4.740 0.001 0.000 0.188 218 N C 1.812 177.229 175.510 -0.155 0.000 1.019 218 N CA 1.355 54.273 53.050 -0.220 0.000 0.857 218 N CB -0.270 38.136 38.487 -0.135 0.000 0.997 218 N HN 0.544 nan 8.380 nan 0.000 0.426 219 K N 0.658 120.942 120.400 -0.194 0.000 2.025 219 K HA 0.020 4.340 4.320 0.001 0.000 0.207 219 K C 2.093 178.633 176.600 -0.101 0.000 1.049 219 K CA 1.234 57.450 56.287 -0.118 0.000 0.933 219 K CB -0.129 32.306 32.500 -0.107 0.000 0.714 219 K HN 0.107 nan 8.250 nan 0.000 0.438 220 A N 0.621 123.298 122.820 -0.237 0.000 1.933 220 A HA -0.149 4.171 4.320 0.001 0.000 0.218 220 A C 1.403 179.083 177.584 0.159 0.000 1.175 220 A CA 1.142 53.093 52.037 -0.144 0.000 0.628 220 A CB -0.577 18.080 19.000 -0.572 0.000 0.814 220 A HN 0.391 nan 8.150 nan 0.000 0.444 221 W N -1.212 120.004 121.300 -0.140 0.000 3.077 221 W HA 0.369 5.029 4.660 0.001 0.000 0.266 221 W C 1.581 178.088 176.519 -0.020 0.000 1.300 221 W CA 0.049 57.375 57.345 -0.031 0.000 1.586 221 W CB -1.038 28.422 29.460 -0.001 0.000 1.103 221 W HN 0.595 nan 8.180 nan 0.000 0.652 222 G N 1.424 110.320 108.800 0.160 0.000 2.221 222 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 222 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 222 G C 0.394 175.345 174.900 0.084 0.000 1.041 222 G CA 0.796 45.948 45.100 0.087 0.000 0.807 222 G HN 0.261 nan 8.290 nan 0.000 0.502 223 T N -2.967 111.653 114.554 0.110 0.000 2.923 223 T HA 0.770 5.120 4.350 0.001 0.000 0.281 223 T C 0.189 174.906 174.700 0.028 0.000 0.995 223 T CA -0.738 61.415 62.100 0.088 0.000 0.985 223 T CB 2.148 71.125 68.868 0.181 0.000 1.114 223 T HN -0.019 nan 8.240 nan 0.000 0.548 224 K N 1.408 121.817 120.400 0.015 0.000 3.237 224 K HA 0.340 4.660 4.320 0.001 0.000 0.197 224 K C -0.529 176.065 176.600 -0.012 0.000 1.133 224 K CA -0.286 55.997 56.287 -0.007 0.000 0.944 224 K CB 0.118 32.613 32.500 -0.008 0.000 0.952 224 K HN 0.590 nan 8.250 nan 0.000 0.515 225 L N 1.414 122.630 121.223 -0.012 0.000 2.462 225 L HA 0.083 4.423 4.340 0.001 0.000 0.272 225 L C 1.795 178.646 176.870 -0.031 0.000 1.166 225 L CA -0.222 54.608 54.840 -0.016 0.000 0.880 225 L CB 0.290 42.340 42.059 -0.015 0.000 1.142 225 L HN 0.160 nan 8.230 nan 0.000 0.473 226 I N 1.995 122.551 120.570 -0.023 0.000 2.333 226 I HA -0.092 4.078 4.170 0.001 0.000 0.246 226 I C 1.196 177.295 176.117 -0.030 0.000 1.106 226 I CA 1.039 62.325 61.300 -0.025 0.000 1.411 226 I CB 0.278 38.267 38.000 -0.017 0.000 1.082 226 I HN 0.766 nan 8.210 nan 0.000 0.420 227 S N -1.592 114.092 115.700 -0.028 0.000 2.697 227 S HA 0.431 4.901 4.470 0.001 0.000 0.289 227 S C 0.500 175.077 174.600 -0.038 0.000 1.149 227 S CA -0.627 57.554 58.200 -0.032 0.000 0.850 227 S CB 1.323 64.510 63.200 -0.021 0.000 1.151 227 S HN 0.084 nan 8.310 nan 0.000 0.491 228 E N 0.598 120.771 120.200 -0.045 0.000 2.204 228 E HA 0.110 4.460 4.350 0.001 0.000 0.194 228 E C 1.461 178.041 176.600 -0.034 0.000 0.989 228 E CA 0.836 57.203 56.400 -0.056 0.000 0.824 228 E CB -0.437 29.225 29.700 -0.063 0.000 0.756 228 E HN 0.586 nan 8.360 nan 0.000 0.477 229 L N -0.024 121.188 121.223 -0.018 0.000 2.456 229 L HA -0.058 4.283 4.340 0.001 0.000 0.224 229 L C 1.979 178.857 176.870 0.014 0.000 1.148 229 L CA 0.632 55.471 54.840 -0.001 0.000 0.825 229 L CB -0.315 41.746 42.059 0.003 0.000 0.937 229 L HN 0.166 nan 8.230 nan 0.000 0.450 230 A N -0.172 122.654 122.820 0.010 0.000 2.119 230 A HA 0.083 4.403 4.320 0.001 0.000 0.216 230 A C 1.178 178.799 177.584 0.062 0.000 1.152 230 A CA 0.035 52.086 52.037 0.024 0.000 0.708 230 A CB -0.282 18.723 19.000 0.009 0.000 0.805 230 A HN 0.277 nan 8.150 nan 0.000 0.460 231 I N 1.455 122.064 120.570 0.066 0.000 2.494 231 I HA 0.217 4.387 4.170 0.001 0.000 0.289 231 I C -0.571 175.665 176.117 0.199 0.000 1.106 231 I CA 0.556 61.944 61.300 0.148 0.000 1.369 231 I CB 0.045 38.049 38.000 0.008 0.000 1.410 231 I HN 0.197 nan 8.210 nan 0.000 0.523 232 L N 8.070 129.494 121.223 0.335 0.000 2.568 232 L HA 0.563 4.904 4.340 0.001 0.000 0.257 232 L C -2.442 174.584 176.870 0.259 0.000 1.024 232 L CA -1.837 53.174 54.840 0.285 0.000 0.854 232 L CB 2.458 44.588 42.059 0.118 0.000 1.460 232 L HN 0.307 nan 8.230 nan 0.000 0.409 233 P HA 0.209 nan 4.420 nan 0.000 0.274 233 P C -2.687 174.320 177.300 -0.490 0.000 1.256 233 P CA -1.480 61.232 63.100 -0.648 0.000 0.795 233 P CB -0.555 30.714 31.700 -0.719 0.000 1.038 234 P HA -0.031 nan 4.420 nan 0.000 0.257 234 P C 0.785 178.005 177.300 -0.133 0.000 1.162 234 P CA 0.849 63.632 63.100 -0.529 0.000 0.762 234 P CB -0.211 30.863 31.700 -1.044 0.000 0.753 235 S N 0.942 116.604 115.700 -0.064 0.000 2.406 235 S HA -0.076 4.395 4.470 0.001 0.000 0.228 235 S C 0.725 175.314 174.600 -0.019 0.000 1.020 235 S CA 1.063 59.256 58.200 -0.013 0.000 0.965 235 S CB -0.172 63.016 63.200 -0.021 0.000 0.798 235 S HN 0.552 nan 8.310 nan 0.000 0.488 236 D N -0.011 120.388 120.400 -0.001 0.000 2.473 236 D HA 0.453 5.093 4.640 0.001 0.000 0.253 236 D C 0.897 177.249 176.300 0.086 0.000 1.233 236 D CA -0.358 53.660 54.000 0.030 0.000 0.908 236 D CB 1.044 41.868 40.800 0.041 0.000 1.170 236 D HN 0.051 nan 8.370 nan 0.000 0.558 237 G N 2.914 111.776 108.800 0.102 0.000 2.442 237 G HA2 -0.281 3.679 3.960 0.001 0.000 0.219 237 G HA3 -0.281 3.679 3.960 0.001 0.000 0.219 237 G C 1.121 176.195 174.900 0.289 0.000 1.141 237 G CA 0.852 46.099 45.100 0.245 0.000 0.763 237 G HN 0.577 nan 8.290 nan 0.000 0.554 238 E N -0.456 119.852 120.200 0.179 0.000 2.047 238 E HA -0.158 4.193 4.350 0.001 0.000 0.191 238 E C 2.554 179.242 176.600 0.146 0.000 0.987 238 E CA 0.909 57.397 56.400 0.147 0.000 0.799 238 E CB -0.059 29.697 29.700 0.094 0.000 0.752 238 E HN 0.249 nan 8.360 nan 0.000 0.449 239 Q N -0.244 119.633 119.800 0.129 0.000 2.167 239 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 239 Q C 1.930 178.008 176.000 0.130 0.000 0.970 239 Q CA 0.978 56.843 55.803 0.103 0.000 0.855 239 Q CB -0.420 28.361 28.738 0.072 0.000 0.911 239 Q HN 0.354 nan 8.270 nan 0.000 0.438 240 F N 0.792 120.777 119.950 0.059 0.000 2.134 240 F HA -0.154 4.373 4.527 0.000 0.000 0.299 240 F C 1.886 177.811 175.800 0.210 0.000 1.097 240 F CA 1.082 59.122 58.000 0.066 0.000 1.264 240 F CB -0.135 38.823 39.000 -0.070 0.000 1.001 240 F HN -0.007 nan 8.300 nan 0.000 0.479 241 L N -0.575 120.814 121.223 0.277 0.000 2.291 241 L HA -0.188 4.153 4.340 0.001 0.000 0.214 241 L C 2.256 179.223 176.870 0.162 0.000 1.120 241 L CA 0.827 55.780 54.840 0.189 0.000 0.799 241 L CB -0.443 41.736 42.059 0.199 0.000 0.925 241 L HN 0.278 nan 8.230 nan 0.000 0.446 242 M N -0.454 119.240 119.600 0.158 0.000 2.216 242 M HA -0.056 4.425 4.480 0.001 0.000 0.264 242 M C 1.533 177.921 176.300 0.147 0.000 1.080 242 M CA 1.507 56.890 55.300 0.139 0.000 1.153 242 M CB 0.003 32.645 32.600 0.069 0.000 1.356 242 M HN 0.410 nan 8.290 nan 0.000 0.432 243 N N -1.922 116.776 118.700 -0.003 0.000 1.983 243 N HA 0.050 4.791 4.740 0.001 0.000 0.234 243 N C 1.540 176.810 175.510 -0.400 0.000 1.339 243 N CA 0.710 53.617 53.050 -0.239 0.000 0.826 243 N CB -0.300 38.099 38.487 -0.146 0.000 1.156 243 N HN 0.233 nan 8.380 nan 0.000 0.468 244 G N 1.993 110.611 108.800 -0.303 0.000 2.469 244 G HA2 -0.344 3.616 3.960 0.001 0.000 0.219 244 G HA3 -0.344 3.616 3.960 0.001 0.000 0.219 244 G C 1.375 175.856 174.900 -0.698 0.000 1.150 244 G CA 1.534 46.404 45.100 -0.384 0.000 0.763 244 G HN 0.574 nan 8.290 nan 0.000 0.561 245 Y N 0.215 119.871 120.300 -1.074 0.000 2.384 245 Y HA 0.097 4.648 4.550 0.001 0.000 0.289 245 Y C 2.158 177.884 175.900 -0.290 0.000 1.152 245 Y CA 0.722 58.350 58.100 -0.786 0.000 1.258 245 Y CB -0.460 37.669 38.460 -0.552 0.000 0.979 245 Y HN 0.140 nan 8.280 nan 0.000 0.549 246 L N 0.750 121.470 121.223 -0.838 0.000 2.313 246 L HA -0.016 4.324 4.340 0.001 0.000 0.214 246 L C 1.562 178.292 176.870 -0.233 0.000 1.119 246 L CA 0.444 54.961 54.840 -0.539 0.000 0.809 246 L CB -0.499 41.191 42.059 -0.615 0.000 0.933 246 L HN 0.361 nan 8.230 nan 0.000 0.449 247 S N -0.996 114.589 115.700 -0.193 0.000 2.624 247 S HA 0.055 4.525 4.470 0.001 0.000 0.263 247 S C 0.903 175.480 174.600 -0.038 0.000 1.287 247 S CA -0.586 57.565 58.200 -0.081 0.000 0.990 247 S CB 1.098 64.270 63.200 -0.046 0.000 0.950 247 S HN 0.087 nan 8.310 nan 0.000 0.561 248 M N 0.943 120.542 119.600 -0.002 0.000 2.213 248 M HA -0.019 4.461 4.480 0.001 0.000 0.263 248 M C 1.639 177.842 176.300 -0.162 0.000 1.062 248 M CA 1.537 56.864 55.300 0.045 0.000 1.105 248 M CB -1.319 31.401 32.600 0.200 0.000 1.385 248 M HN 0.889 nan 8.290 nan 0.000 0.417 249 Y N -0.255 119.669 120.300 -0.627 0.000 2.145 249 Y HA 0.023 4.574 4.550 0.001 0.000 0.286 249 Y C 2.033 177.775 175.900 -0.263 0.000 1.145 249 Y CA 2.015 59.476 58.100 -1.065 0.000 1.148 249 Y CB -1.042 36.785 38.460 -1.056 0.000 0.981 249 Y HN 0.224 nan 8.280 nan 0.000 0.507 250 G N 0.639 109.321 108.800 -0.196 0.000 2.422 250 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 250 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 250 G C 1.659 176.639 174.900 0.134 0.000 1.146 250 G CA 0.957 46.092 45.100 0.058 0.000 0.769 250 G HN 0.402 nan 8.290 nan 0.000 0.547 251 K N 0.228 120.675 120.400 0.078 0.000 2.057 251 K HA -0.055 4.265 4.320 0.001 0.000 0.206 251 K C 2.085 178.813 176.600 0.214 0.000 1.050 251 K CA 1.208 57.590 56.287 0.158 0.000 0.935 251 K CB -0.149 32.444 32.500 0.155 0.000 0.715 251 K HN 0.114 nan 8.250 nan 0.000 0.439 252 D N 0.283 120.836 120.400 0.255 0.000 2.117 252 D HA -0.169 4.472 4.640 0.001 0.000 0.197 252 D C 1.760 178.289 176.300 0.381 0.000 0.987 252 D CA 1.016 55.322 54.000 0.509 0.000 0.829 252 D CB -0.291 40.980 40.800 0.786 0.000 0.961 252 D HN 0.169 nan 8.370 nan 0.000 0.460 253 Y N 1.188 121.494 120.300 0.011 0.000 2.181 253 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 253 Y C 2.140 177.968 175.900 -0.121 0.000 1.146 253 Y CA 1.301 59.223 58.100 -0.296 0.000 1.164 253 Y CB -0.356 37.559 38.460 -0.909 0.000 0.982 253 Y HN -0.076 nan 8.280 nan 0.000 0.515 254 L N 0.084 121.285 121.223 -0.036 0.000 2.141 254 L HA -0.175 4.166 4.340 0.001 0.000 0.209 254 L C 2.540 179.412 176.870 0.004 0.000 1.094 254 L CA 1.725 56.579 54.840 0.023 0.000 0.763 254 L CB -0.524 41.665 42.059 0.216 0.000 0.908 254 L HN 0.318 nan 8.230 nan 0.000 0.437 255 E N -0.271 119.951 120.200 0.036 0.000 2.077 255 E HA -0.287 4.064 4.350 0.001 0.000 0.193 255 E C 2.088 178.581 176.600 -0.178 0.000 0.989 255 E CA 1.580 57.998 56.400 0.030 0.000 0.800 255 E CB -0.205 29.612 29.700 0.196 0.000 0.746 255 E HN 0.480 nan 8.360 nan 0.000 0.452 256 W N 0.175 121.087 121.300 -0.647 0.000 2.378 256 W HA -0.236 4.424 4.660 0.001 0.000 0.313 256 W C 1.979 178.212 176.519 -0.478 0.000 1.197 256 W CA 1.726 58.520 57.345 -0.918 0.000 1.304 256 W CB -0.799 27.996 29.460 -1.108 0.000 1.148 256 W HN 0.158 nan 8.180 nan 0.000 0.494 257 Y N 1.462 121.346 120.300 -0.695 0.000 2.081 257 Y HA -0.373 4.177 4.550 0.000 0.000 0.280 257 Y C 2.819 178.491 175.900 -0.380 0.000 1.163 257 Y CA 3.015 60.665 58.100 -0.750 0.000 1.135 257 Y CB -1.066 37.005 38.460 -0.649 0.000 0.970 257 Y HN 0.228 nan 8.280 nan 0.000 0.498 258 Q N -0.902 118.808 119.800 -0.150 0.000 2.187 258 Q HA -0.047 4.293 4.340 0.001 0.000 0.199 258 Q C 2.391 178.304 176.000 -0.146 0.000 0.957 258 Q CA 1.041 56.792 55.803 -0.086 0.000 0.857 258 Q CB -0.462 28.296 28.738 0.033 0.000 0.929 258 Q HN 0.580 nan 8.270 nan 0.000 0.453 259 G N 1.511 110.180 108.800 -0.218 0.000 2.442 259 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 259 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 259 G C 1.349 176.106 174.900 -0.238 0.000 1.141 259 G CA 0.741 45.725 45.100 -0.194 0.000 0.763 259 G HN 0.321 nan 8.290 nan 0.000 0.554 260 I N 0.892 121.212 120.570 -0.416 0.000 2.208 260 I HA -0.102 4.068 4.170 0.001 0.000 0.245 260 I C 2.801 178.778 176.117 -0.233 0.000 1.097 260 I CA 0.821 61.895 61.300 -0.378 0.000 1.363 260 I CB -1.111 36.561 38.000 -0.547 0.000 1.051 260 I HN 0.189 nan 8.210 nan 0.000 0.413 261 L N 0.108 121.193 121.223 -0.231 0.000 2.093 261 L HA -0.167 4.174 4.340 0.001 0.000 0.208 261 L C 2.473 179.331 176.870 -0.020 0.000 1.085 261 L CA 1.160 55.922 54.840 -0.130 0.000 0.755 261 L CB -0.546 41.443 42.059 -0.117 0.000 0.904 261 L HN 0.270 nan 8.230 nan 0.000 0.435 262 E N 0.097 120.282 120.200 -0.025 0.000 2.072 262 E HA -0.179 4.171 4.350 0.001 0.000 0.191 262 E C 1.894 178.482 176.600 -0.019 0.000 0.985 262 E CA 0.998 57.399 56.400 0.001 0.000 0.801 262 E CB -0.068 29.642 29.700 0.017 0.000 0.750 262 E HN 0.467 nan 8.360 nan 0.000 0.452 263 N N 0.352 119.038 118.700 -0.023 0.000 2.142 263 N HA -0.159 4.581 4.740 0.001 0.000 0.186 263 N C 1.757 177.271 175.510 0.006 0.000 1.023 263 N CA 1.049 54.094 53.050 -0.009 0.000 0.852 263 N CB -0.443 38.039 38.487 -0.009 0.000 0.998 263 N HN 0.239 nan 8.380 nan 0.000 0.424 264 H N 0.870 119.877 119.070 -0.104 0.000 2.352 264 H HA -0.011 4.545 4.556 0.000 0.000 0.299 264 H C 1.622 176.897 175.328 -0.090 0.000 1.097 264 H CA 2.007 57.991 56.048 -0.106 0.000 1.311 264 H CB -0.389 29.296 29.762 -0.128 0.000 1.377 264 H HN 0.061 nan 8.280 nan 0.000 0.504 265 T N 0.646 115.104 114.554 -0.160 0.000 2.652 265 T HA -0.143 4.207 4.350 0.001 0.000 0.267 265 T C 1.910 176.483 174.700 -0.212 0.000 1.039 265 T CA 1.825 63.757 62.100 -0.280 0.000 1.153 265 T CB -0.102 68.561 68.868 -0.342 0.000 0.863 265 T HN 0.394 nan 8.240 nan 0.000 0.428 266 K N 0.384 120.711 120.400 -0.122 0.000 2.147 266 K HA -0.029 4.292 4.320 0.001 0.000 0.205 266 K C 2.151 178.721 176.600 -0.050 0.000 1.049 266 K CA 0.759 57.009 56.287 -0.063 0.000 0.936 266 K CB -0.300 32.184 32.500 -0.026 0.000 0.722 266 K HN 0.147 nan 8.250 nan 0.000 0.446 267 L N 1.889 123.065 121.223 -0.079 0.000 1.973 267 L HA -0.113 4.228 4.340 0.001 0.000 0.208 267 L C 2.076 178.906 176.870 -0.067 0.000 1.073 267 L CA 1.429 56.227 54.840 -0.070 0.000 0.746 267 L CB -0.539 41.474 42.059 -0.076 0.000 0.891 267 L HN 0.218 nan 8.230 nan 0.000 0.433 268 I N -2.603 117.881 120.570 -0.142 0.000 2.335 268 I HA -0.078 4.093 4.170 0.001 0.000 0.251 268 I C 2.237 178.404 176.117 0.083 0.000 1.129 268 I CA 1.457 62.761 61.300 0.007 0.000 1.402 268 I CB -1.555 36.428 38.000 -0.029 0.000 1.069 268 I HN 0.282 nan 8.210 nan 0.000 0.424 269 G N 1.110 109.908 108.800 -0.003 0.000 2.402 269 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 269 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 269 G C 1.588 176.587 174.900 0.165 0.000 1.162 269 G CA 0.923 46.055 45.100 0.053 0.000 0.777 269 G HN 0.627 nan 8.290 nan 0.000 0.539 270 E N 0.179 120.449 120.200 0.115 0.000 2.051 270 E HA -0.096 4.254 4.350 0.001 0.000 0.192 270 E C 2.533 179.202 176.600 0.114 0.000 0.991 270 E CA 0.727 57.197 56.400 0.116 0.000 0.799 270 E CB -0.235 29.497 29.700 0.053 0.000 0.748 270 E HN 0.452 nan 8.360 nan 0.000 0.449 271 L N 0.528 121.810 121.223 0.099 0.000 2.046 271 L HA -0.168 4.172 4.340 0.001 0.000 0.208 271 L C 2.786 179.759 176.870 0.171 0.000 1.077 271 L CA 1.135 56.040 54.840 0.108 0.000 0.747 271 L CB -0.601 41.494 42.059 0.060 0.000 0.896 271 L HN 0.224 nan 8.230 nan 0.000 0.432 272 A N -0.687 122.267 122.820 0.223 0.000 1.858 272 A HA -0.237 4.083 4.320 0.001 0.000 0.216 272 A C 2.173 179.767 177.584 0.016 0.000 1.190 272 A CA 1.524 53.601 52.037 0.068 0.000 0.617 272 A CB -0.897 18.085 19.000 -0.030 0.000 0.827 272 A HN 0.414 nan 8.150 nan 0.000 0.443 273 H N 0.125 119.260 119.070 0.109 0.000 2.387 273 H HA -0.095 4.462 4.556 0.001 0.000 0.299 273 H C 1.874 177.234 175.328 0.054 0.000 1.099 273 H CA 1.687 57.794 56.048 0.098 0.000 1.315 273 H CB -0.192 29.610 29.762 0.067 0.000 1.380 273 H HN 0.447 nan 8.280 nan 0.000 0.513 274 N N 0.594 119.368 118.700 0.125 0.000 2.188 274 N HA -0.076 4.665 4.740 0.001 0.000 0.184 274 N C 2.001 177.496 175.510 -0.025 0.000 1.018 274 N CA 1.167 54.247 53.050 0.049 0.000 0.858 274 N CB -0.256 38.249 38.487 0.029 0.000 0.989 274 N HN 0.325 nan 8.380 nan 0.000 0.426 275 A N -0.819 121.904 122.820 -0.162 0.000 2.021 275 A HA 0.150 4.470 4.320 0.001 0.000 0.216 275 A C 1.534 178.918 177.584 -0.334 0.000 1.163 275 A CA 0.595 52.416 52.037 -0.360 0.000 0.676 275 A CB -0.299 18.311 19.000 -0.650 0.000 0.818 275 A HN 0.257 nan 8.150 nan 0.000 0.453 276 F N -1.196 118.839 119.950 0.142 0.000 2.637 276 F HA 0.099 4.627 4.527 0.001 0.000 0.284 276 F C 1.685 177.635 175.800 0.251 0.000 1.105 276 F CA -0.106 58.046 58.000 0.253 0.000 1.356 276 F CB 0.114 39.162 39.000 0.081 0.000 1.096 276 F HN 0.029 nan 8.300 nan 0.000 0.616 277 D N 0.563 121.161 120.400 0.331 0.000 2.116 277 D HA -0.163 4.477 4.640 0.001 0.000 0.193 277 D C 2.125 178.518 176.300 0.155 0.000 0.998 277 D CA 2.010 56.158 54.000 0.247 0.000 0.836 277 D CB -0.553 40.382 40.800 0.224 0.000 0.951 277 D HN 0.113 nan 8.370 nan 0.000 0.449 278 T N -0.527 114.089 114.554 0.104 0.000 2.904 278 T HA -0.048 4.303 4.350 0.001 0.000 0.267 278 T C 1.919 176.606 174.700 -0.021 0.000 1.059 278 T CA 1.449 63.570 62.100 0.034 0.000 1.137 278 T CB -0.211 68.665 68.868 0.012 0.000 0.879 278 T HN 0.166 nan 8.240 nan 0.000 0.467 279 T N 1.426 115.950 114.554 -0.050 0.000 2.781 279 T HA 0.115 4.465 4.350 0.001 0.000 0.252 279 T C 1.518 175.959 174.700 -0.433 0.000 1.039 279 T CA 0.893 62.806 62.100 -0.312 0.000 1.147 279 T CB -0.392 68.164 68.868 -0.520 0.000 0.865 279 T HN 0.323 nan 8.240 nan 0.000 0.423 280 F N 1.182 121.175 119.950 0.073 0.000 2.317 280 F HA 0.218 4.746 4.527 0.000 0.000 0.293 280 F C 1.265 177.085 175.800 0.034 0.000 1.085 280 F CA -0.121 57.904 58.000 0.041 0.000 1.390 280 F CB -0.710 38.303 39.000 0.022 0.000 1.077 280 F HN 0.067 nan 8.300 nan 0.000 0.517 281 Q N 0.384 120.317 119.800 0.221 0.000 2.475 281 Q HA -0.153 4.187 4.340 0.001 0.000 0.280 281 Q C -0.596 175.478 176.000 0.124 0.000 1.234 281 Q CA 0.397 56.286 55.803 0.143 0.000 0.873 281 Q CB -2.373 26.415 28.738 0.082 0.000 1.256 281 Q HN 0.379 nan 8.270 nan 0.000 0.475 282 V N -3.410 116.580 119.914 0.127 0.000 2.881 282 V HA 0.834 4.954 4.120 0.001 0.000 0.316 282 V C -1.934 174.168 176.094 0.012 0.000 1.070 282 V CA -2.243 60.089 62.300 0.054 0.000 0.976 282 V CB 1.439 33.270 31.823 0.013 0.000 1.038 282 V HN 0.019 nan 8.190 nan 0.000 0.446 283 P HA 0.422 nan 4.420 nan 0.000 0.271 283 P C -0.833 176.385 177.300 -0.137 0.000 1.218 283 P CA 0.012 63.093 63.100 -0.030 0.000 0.780 283 P CB 0.942 32.624 31.700 -0.030 0.000 0.901 284 I N 1.142 121.635 120.570 -0.128 0.000 2.404 284 I HA 0.555 4.725 4.170 0.001 0.000 0.293 284 I C 0.815 176.831 176.117 -0.168 0.000 0.992 284 I CA -0.442 60.715 61.300 -0.239 0.000 1.149 284 I CB 2.091 39.895 38.000 -0.327 0.000 1.315 284 I HN 0.410 nan 8.210 nan 0.000 0.446 285 G N 3.692 112.343 108.800 -0.249 0.000 2.630 285 G HA2 0.882 4.842 3.960 0.001 0.000 0.296 285 G HA3 0.882 4.842 3.960 0.001 0.000 0.296 285 G C -1.663 173.328 174.900 0.153 0.000 1.285 285 G CA -0.653 44.398 45.100 -0.082 0.000 0.958 285 G HN 0.790 nan 8.290 nan 0.000 0.479 286 A N 0.093 123.134 122.820 0.368 0.000 2.556 286 A HA 0.845 5.165 4.320 0.001 0.000 0.294 286 A C -0.674 177.206 177.584 0.493 0.000 1.091 286 A CA -0.804 51.481 52.037 0.413 0.000 0.704 286 A CB 1.697 20.856 19.000 0.265 0.000 1.300 286 A HN 0.604 nan 8.150 nan 0.000 0.406 287 K N 0.526 121.129 120.400 0.337 0.000 2.156 287 K HA 0.735 5.055 4.320 0.001 0.000 0.250 287 K C -1.275 175.488 176.600 0.271 0.000 0.955 287 K CA -0.343 56.087 56.287 0.239 0.000 0.855 287 K CB 2.078 34.615 32.500 0.062 0.000 1.101 287 K HN 0.545 nan 8.250 nan 0.000 0.434 288 I N 2.006 122.692 120.570 0.193 0.000 2.418 288 I HA 0.261 4.431 4.170 0.001 0.000 0.287 288 I C -0.107 176.055 176.117 0.075 0.000 1.008 288 I CA -0.863 60.555 61.300 0.196 0.000 1.104 288 I CB 1.853 39.924 38.000 0.118 0.000 1.264 288 I HN 0.704 nan 8.210 nan 0.000 0.438 289 A N 4.380 127.327 122.820 0.212 0.000 2.407 289 A HA 0.557 4.877 4.320 0.001 0.000 0.248 289 A C 0.608 178.152 177.584 -0.066 0.000 1.082 289 A CA -0.196 51.903 52.037 0.103 0.000 0.785 289 A CB 0.311 19.504 19.000 0.321 0.000 1.020 289 A HN 0.880 nan 8.150 nan 0.000 0.489 290 G N 0.589 109.214 108.800 -0.293 0.000 2.457 290 G HA2 0.478 4.438 3.960 0.001 0.000 0.316 290 G HA3 0.478 4.438 3.960 0.001 0.000 0.316 290 G C -0.486 174.410 174.900 -0.008 0.000 1.030 290 G CA -0.214 44.731 45.100 -0.258 0.000 1.073 290 G HN 0.704 nan 8.290 nan 0.000 0.430 291 V N 4.354 124.261 119.914 -0.013 0.000 2.218 291 V HA 0.118 4.238 4.120 0.001 0.000 0.261 291 V C 0.987 176.856 176.094 -0.374 0.000 1.142 291 V CA -0.551 61.422 62.300 -0.544 0.000 0.965 291 V CB -0.430 31.111 31.823 -0.470 0.000 1.190 291 V HN 0.968 nan 8.190 nan 0.000 0.478 292 H N 1.081 120.121 119.070 -0.050 0.000 2.535 292 H HA 0.058 4.615 4.556 0.001 0.000 0.273 292 H C 0.632 176.138 175.328 0.296 0.000 0.983 292 H CA -0.433 55.725 56.048 0.185 0.000 1.238 292 H CB -0.205 29.698 29.762 0.235 0.000 1.412 292 H HN 0.638 nan 8.280 nan 0.000 0.562 293 W N 0.877 122.246 121.300 0.115 0.000 2.251 293 W HA 0.410 5.070 4.660 0.001 0.000 0.329 293 W C -0.066 176.551 176.519 0.162 0.000 1.234 293 W CA -1.043 56.412 57.345 0.185 0.000 1.228 293 W CB 0.940 30.416 29.460 0.027 0.000 1.135 293 W HN -0.001 nan 8.180 nan 0.000 0.576 294 Q N 0.559 120.560 119.800 0.334 0.000 2.494 294 Q HA -0.348 3.992 4.340 0.001 0.000 0.266 294 Q C 0.456 176.508 176.000 0.087 0.000 1.053 294 Q CA 1.629 57.542 55.803 0.183 0.000 1.029 294 Q CB -2.836 25.949 28.738 0.077 0.000 1.423 294 Q HN 0.951 nan 8.270 nan 0.000 0.516 295 Y N 2.227 122.572 120.300 0.076 0.000 2.133 295 Y HA -0.133 4.418 4.550 0.001 0.000 0.287 295 Y C 1.721 177.525 175.900 -0.160 0.000 1.134 295 Y CA 2.203 60.325 58.100 0.037 0.000 1.133 295 Y CB 0.160 38.717 38.460 0.162 0.000 0.987 295 Y HN 0.430 nan 8.280 nan 0.000 0.502 296 N N 0.226 119.063 118.700 0.230 0.000 2.380 296 N HA -0.020 4.720 4.740 0.001 0.000 0.255 296 N C -0.944 174.464 175.510 -0.169 0.000 1.158 296 N CA -0.098 52.992 53.050 0.066 0.000 0.878 296 N CB -0.927 37.724 38.487 0.273 0.000 1.138 296 N HN 0.224 nan 8.380 nan 0.000 0.509 297 N N 2.581 121.030 118.700 -0.418 0.000 2.468 297 N HA 0.062 4.802 4.740 0.001 0.000 0.265 297 N C -1.323 173.898 175.510 -0.481 0.000 1.199 297 N CA -1.166 51.345 53.050 -0.898 0.000 0.928 297 N CB 1.420 39.534 38.487 -0.623 0.000 1.059 297 N HN 0.106 nan 8.380 nan 0.000 0.467 298 P HA -0.090 nan 4.420 nan 0.000 0.217 298 P C 0.875 178.099 177.300 -0.127 0.000 1.151 298 P CA 1.485 64.477 63.100 -0.180 0.000 0.828 298 P CB 0.103 31.744 31.700 -0.098 0.000 0.788 299 T N 0.041 114.517 114.554 -0.130 0.000 2.851 299 T HA 0.025 4.376 4.350 0.001 0.000 0.262 299 T C 1.456 176.127 174.700 -0.049 0.000 1.043 299 T CA 0.666 62.731 62.100 -0.058 0.000 1.140 299 T CB -0.751 68.101 68.868 -0.027 0.000 0.872 299 T HN 0.241 nan 8.240 nan 0.000 0.446 300 I N 0.278 120.788 120.570 -0.101 0.000 2.668 300 I HA 0.438 4.608 4.170 0.001 0.000 0.276 300 I C -3.071 172.933 176.117 -0.188 0.000 1.139 300 I CA -3.004 58.242 61.300 -0.090 0.000 1.133 300 I CB 1.449 39.428 38.000 -0.035 0.000 1.327 300 I HN -0.193 nan 8.210 nan 0.000 0.520 301 P HA -0.025 nan 4.420 nan 0.000 0.266 301 P C -0.262 176.792 177.300 -0.410 0.000 1.215 301 P CA 0.761 63.606 63.100 -0.424 0.000 0.763 301 P CB 0.127 31.612 31.700 -0.359 0.000 0.806 302 H N 1.602 120.532 119.070 -0.234 0.000 2.826 302 H HA -0.134 4.422 4.556 0.000 0.000 0.306 302 H C 1.490 176.716 175.328 -0.170 0.000 1.235 302 H CA 0.922 56.841 56.048 -0.214 0.000 1.150 302 H CB -2.301 27.317 29.762 -0.240 0.000 1.409 302 H HN 0.711 nan 8.280 nan 0.000 0.420 303 G N -0.448 108.301 108.800 -0.086 0.000 2.586 303 G HA2 0.070 4.030 3.960 0.001 0.000 0.215 303 G HA3 0.070 4.030 3.960 0.001 0.000 0.215 303 G C 1.416 176.263 174.900 -0.089 0.000 1.128 303 G CA 0.928 45.992 45.100 -0.060 0.000 0.774 303 G HN 0.630 nan 8.290 nan 0.000 0.543 304 A N -0.039 122.682 122.820 -0.166 0.000 2.070 304 A HA 0.369 4.689 4.320 0.001 0.000 0.202 304 A C 1.907 179.328 177.584 -0.271 0.000 1.277 304 A CA 0.855 52.708 52.037 -0.306 0.000 0.872 304 A CB 0.233 18.736 19.000 -0.830 0.000 0.933 304 A HN 0.295 nan 8.150 nan 0.000 0.475 305 E N 0.754 120.858 120.200 -0.160 0.000 2.028 305 E HA -0.152 4.198 4.350 0.001 0.000 0.191 305 E C 1.823 178.390 176.600 -0.055 0.000 0.988 305 E CA 1.399 57.787 56.400 -0.019 0.000 0.799 305 E CB -0.134 29.637 29.700 0.119 0.000 0.755 305 E HN 0.504 nan 8.360 nan 0.000 0.447 306 K N 0.147 120.512 120.400 -0.057 0.000 2.032 306 K HA -0.141 4.179 4.320 0.001 0.000 0.209 306 K C -0.777 175.729 176.600 -0.157 0.000 1.048 306 K CA 1.541 57.816 56.287 -0.021 0.000 0.927 306 K CB -0.851 31.692 32.500 0.072 0.000 0.712 306 K HN 0.078 nan 8.250 nan 0.000 0.441 307 P HA -0.103 nan 4.420 nan 0.000 0.222 307 P C 0.542 177.732 177.300 -0.184 0.000 1.147 307 P CA 1.178 63.793 63.100 -0.809 0.000 0.790 307 P CB 0.121 31.396 31.700 -0.709 0.000 0.780 308 A N -1.014 121.731 122.820 -0.125 0.000 2.169 308 A HA 0.398 4.718 4.320 0.001 0.000 0.212 308 A C 1.745 179.205 177.584 -0.207 0.000 1.153 308 A CA 1.085 53.039 52.037 -0.138 0.000 0.756 308 A CB -1.077 17.786 19.000 -0.229 0.000 0.813 308 A HN 0.253 nan 8.150 nan 0.000 0.471 309 G N -2.649 106.127 108.800 -0.040 0.000 2.184 309 G HA2 -0.204 3.757 3.960 0.001 0.000 0.206 309 G HA3 -0.204 3.757 3.960 0.001 0.000 0.206 309 G C -0.240 174.663 174.900 0.005 0.000 0.995 309 G CA 0.053 45.166 45.100 0.022 0.000 0.651 309 G HN 0.346 nan 8.290 nan 0.000 0.511 310 Y N 1.889 122.187 120.300 -0.004 0.000 2.676 310 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 310 Y C 1.120 176.812 175.900 -0.346 0.000 1.057 310 Y CA -1.240 56.708 58.100 -0.253 0.000 1.314 310 Y CB 0.141 38.412 38.460 -0.315 0.000 1.164 310 Y HN 0.283 nan 8.280 nan 0.000 0.509 311 N N 1.049 119.690 118.700 -0.098 0.000 2.511 311 N HA -0.085 4.656 4.740 0.001 0.000 0.190 311 N C -0.623 174.777 175.510 -0.183 0.000 1.037 311 N CA 0.481 53.472 53.050 -0.098 0.000 0.895 311 N CB 0.524 39.042 38.487 0.051 0.000 1.149 311 N HN 0.420 nan 8.380 nan 0.000 0.437 312 D N -0.187 120.138 120.400 -0.126 0.000 2.454 312 D HA 0.117 4.757 4.640 0.001 0.000 0.247 312 D C 0.183 176.431 176.300 -0.087 0.000 1.129 312 D CA -0.555 53.388 54.000 -0.095 0.000 0.877 312 D CB 0.316 41.117 40.800 0.002 0.000 1.082 312 D HN 0.123 nan 8.370 nan 0.000 0.537 313 Y N 1.646 121.927 120.300 -0.031 0.000 2.256 313 Y HA -0.208 4.342 4.550 0.001 0.000 0.288 313 Y C 2.640 178.513 175.900 -0.045 0.000 1.155 313 Y CA 1.279 59.346 58.100 -0.055 0.000 1.203 313 Y CB 0.036 38.421 38.460 -0.125 0.000 0.980 313 Y HN 0.362 nan 8.280 nan 0.000 0.530 314 S N -0.677 115.064 115.700 0.069 0.000 2.356 314 S HA -0.247 4.223 4.470 0.001 0.000 0.223 314 S C 1.682 176.327 174.600 0.074 0.000 1.032 314 S CA 1.760 59.965 58.200 0.009 0.000 1.005 314 S CB -0.454 62.689 63.200 -0.095 0.000 0.867 314 S HN 0.615 nan 8.310 nan 0.000 0.449 315 H N -0.340 118.778 119.070 0.081 0.000 2.357 315 H HA -0.009 4.547 4.556 0.001 0.000 0.301 315 H C 2.121 177.515 175.328 0.110 0.000 1.082 315 H CA 1.300 57.399 56.048 0.085 0.000 1.342 315 H CB -0.119 29.688 29.762 0.074 0.000 1.389 315 H HN 0.275 nan 8.280 nan 0.000 0.511 316 L N 0.792 122.162 121.223 0.245 0.000 2.046 316 L HA -0.166 4.174 4.340 0.001 0.000 0.208 316 L C 1.930 178.992 176.870 0.320 0.000 1.077 316 L CA 1.408 56.400 54.840 0.253 0.000 0.747 316 L CB -0.426 41.762 42.059 0.215 0.000 0.896 316 L HN 0.271 nan 8.230 nan 0.000 0.432 317 L N -0.999 120.350 121.223 0.210 0.000 2.141 317 L HA -0.174 4.166 4.340 0.001 0.000 0.209 317 L C 2.103 179.109 176.870 0.227 0.000 1.094 317 L CA 0.916 55.853 54.840 0.160 0.000 0.763 317 L CB -0.782 41.289 42.059 0.021 0.000 0.908 317 L HN 0.272 nan 8.230 nan 0.000 0.437 318 D N 0.418 120.937 120.400 0.198 0.000 2.178 318 D HA -0.160 4.480 4.640 0.001 0.000 0.201 318 D C 2.206 178.612 176.300 0.177 0.000 0.980 318 D CA 1.415 55.518 54.000 0.172 0.000 0.842 318 D CB 0.088 40.992 40.800 0.173 0.000 0.948 318 D HN 0.313 nan 8.370 nan 0.000 0.472 319 A N 0.068 123.013 122.820 0.208 0.000 1.898 319 A HA -0.144 4.177 4.320 0.001 0.000 0.216 319 A C 2.017 179.672 177.584 0.119 0.000 1.181 319 A CA 0.864 52.984 52.037 0.139 0.000 0.620 319 A CB -0.856 18.215 19.000 0.117 0.000 0.819 319 A HN 0.120 nan 8.150 nan 0.000 0.442 320 F N 0.073 120.065 119.950 0.069 0.000 2.134 320 F HA -0.108 4.419 4.527 0.000 0.000 0.299 320 F C 2.284 178.122 175.800 0.063 0.000 1.097 320 F CA 1.913 59.955 58.000 0.069 0.000 1.264 320 F CB -0.256 38.786 39.000 0.070 0.000 1.001 320 F HN 0.137 nan 8.300 nan 0.000 0.479 321 K N 0.325 120.878 120.400 0.255 0.000 2.032 321 K HA -0.134 4.186 4.320 0.001 0.000 0.209 321 K C 2.185 178.845 176.600 0.101 0.000 1.048 321 K CA 1.917 58.294 56.287 0.150 0.000 0.927 321 K CB -0.664 31.907 32.500 0.118 0.000 0.712 321 K HN 0.048 nan 8.250 nan 0.000 0.441 322 S N -0.094 115.659 115.700 0.088 0.000 2.368 322 S HA -0.078 4.393 4.470 0.001 0.000 0.225 322 S C 1.865 176.487 174.600 0.035 0.000 1.030 322 S CA 1.144 59.375 58.200 0.052 0.000 0.999 322 S CB -0.373 62.855 63.200 0.047 0.000 0.844 322 S HN 0.522 nan 8.310 nan 0.000 0.459 323 A N 0.546 123.388 122.820 0.037 0.000 2.209 323 A HA 0.131 4.451 4.320 0.001 0.000 0.212 323 A C 0.682 178.333 177.584 0.113 0.000 1.158 323 A CA 0.387 52.448 52.037 0.039 0.000 0.742 323 A CB -0.374 18.604 19.000 -0.037 0.000 0.790 323 A HN 0.472 nan 8.150 nan 0.000 0.472 324 K N -1.241 119.219 120.400 0.100 0.000 3.239 324 K HA -0.146 4.174 4.320 0.001 0.000 0.270 324 K C -1.057 175.710 176.600 0.279 0.000 1.049 324 K CA 0.593 56.957 56.287 0.129 0.000 0.769 324 K CB -1.922 30.539 32.500 -0.065 0.000 1.305 324 K HN 0.527 nan 8.250 nan 0.000 0.469 325 L N 0.585 121.938 121.223 0.216 0.000 2.346 325 L HA 0.397 4.737 4.340 0.001 0.000 0.274 325 L C 0.246 177.281 176.870 0.276 0.000 1.007 325 L CA -1.191 53.775 54.840 0.208 0.000 0.818 325 L CB 1.552 43.680 42.059 0.116 0.000 1.284 325 L HN -0.015 nan 8.230 nan 0.000 0.424 326 D N 1.353 121.865 120.400 0.187 0.000 2.304 326 D HA 0.272 4.912 4.640 0.001 0.000 0.247 326 D C -0.426 176.002 176.300 0.213 0.000 1.089 326 D CA -0.039 54.048 54.000 0.146 0.000 0.910 326 D CB 2.447 43.281 40.800 0.056 0.000 1.199 326 D HN 0.061 nan 8.370 nan 0.000 0.426 327 V N 1.699 121.673 119.914 0.101 0.000 2.532 327 V HA 0.484 4.604 4.120 0.001 0.000 0.295 327 V C -0.452 175.698 176.094 0.094 0.000 1.041 327 V CA -0.027 62.269 62.300 -0.006 0.000 0.926 327 V CB 1.823 33.415 31.823 -0.384 0.000 0.992 327 V HN 0.552 nan 8.190 nan 0.000 0.457 328 T N 7.238 121.898 114.554 0.178 0.000 2.840 328 T HA 0.491 4.841 4.350 0.001 0.000 0.287 328 T C -1.157 173.695 174.700 0.253 0.000 0.991 328 T CA -0.028 62.228 62.100 0.260 0.000 0.964 328 T CB 0.902 69.977 68.868 0.345 0.000 0.954 328 T HN 0.506 nan 8.240 nan 0.000 0.438 329 F N 3.192 123.223 119.950 0.135 0.000 2.480 329 F HA 0.628 5.155 4.527 0.001 0.000 0.329 329 F C 0.864 176.756 175.800 0.153 0.000 1.091 329 F CA -0.532 57.532 58.000 0.106 0.000 0.972 329 F CB 1.496 40.543 39.000 0.079 0.000 1.150 329 F HN 0.609 nan 8.300 nan 0.000 0.467 330 T N -0.513 113.745 114.554 -0.493 0.000 2.880 330 T HA 0.328 4.679 4.350 0.001 0.000 0.279 330 T C 0.280 174.868 174.700 -0.185 0.000 0.990 330 T CA -0.210 61.751 62.100 -0.233 0.000 0.938 330 T CB 0.962 69.709 68.868 -0.203 0.000 1.206 330 T HN 0.949 nan 8.240 nan 0.000 0.573 331 C N 0.298 119.591 119.300 -0.012 0.000 4.549 331 C HA -0.092 4.369 4.460 0.001 0.000 0.290 331 C C 1.706 176.742 174.990 0.077 0.000 1.328 331 C CA 0.212 59.263 59.018 0.053 0.000 2.002 331 C CB -2.937 24.854 27.740 0.085 0.000 1.238 331 C HN 0.829 nan 8.230 nan 0.000 0.780 332 L N 0.986 122.261 121.223 0.086 0.000 2.395 332 L HA -0.053 4.287 4.340 0.001 0.000 0.218 332 L C 2.488 179.320 176.870 -0.063 0.000 1.130 332 L CA 1.780 56.611 54.840 -0.015 0.000 0.826 332 L CB -0.423 41.563 42.059 -0.122 0.000 0.941 332 L HN 0.672 nan 8.230 nan 0.000 0.451 333 E N 0.603 120.798 120.200 -0.008 0.000 2.502 333 E HA -0.019 4.331 4.350 0.001 0.000 0.194 333 E C 0.589 177.160 176.600 -0.048 0.000 1.062 333 E CA 0.150 56.532 56.400 -0.030 0.000 0.867 333 E CB 0.159 29.875 29.700 0.025 0.000 0.888 333 E HN 0.414 nan 8.360 nan 0.000 0.510 334 M N 0.272 119.839 119.600 -0.055 0.000 2.654 334 M HA 0.347 4.827 4.480 0.001 0.000 0.310 334 M C -0.033 176.219 176.300 -0.080 0.000 1.211 334 M CA -0.613 54.636 55.300 -0.084 0.000 0.947 334 M CB 2.256 34.770 32.600 -0.142 0.000 1.647 334 M HN -0.195 nan 8.290 nan 0.000 0.481 335 T N -0.590 113.916 114.554 -0.081 0.000 2.916 335 T HA 0.297 4.648 4.350 0.001 0.000 0.292 335 T C -1.108 173.553 174.700 -0.067 0.000 1.055 335 T CA -0.804 61.259 62.100 -0.061 0.000 1.009 335 T CB 1.044 69.889 68.868 -0.038 0.000 1.118 335 T HN 0.582 nan 8.240 nan 0.000 0.497 336 D N 2.798 123.166 120.400 -0.053 0.000 2.443 336 D HA 0.205 4.846 4.640 0.001 0.000 0.239 336 D C 0.658 176.947 176.300 -0.018 0.000 1.136 336 D CA 0.009 53.983 54.000 -0.043 0.000 0.879 336 D CB 1.013 41.791 40.800 -0.038 0.000 1.195 336 D HN 0.387 nan 8.370 nan 0.000 0.443 337 K N 0.240 120.640 120.400 0.001 0.000 2.509 337 K HA 0.136 4.456 4.320 0.001 0.000 0.205 337 K C 1.120 177.740 176.600 0.033 0.000 1.336 337 K CA 0.526 56.819 56.287 0.011 0.000 0.912 337 K CB -0.204 32.302 32.500 0.010 0.000 1.568 337 K HN 0.611 nan 8.250 nan 0.000 0.475 338 G N 3.236 112.077 108.800 0.068 0.000 2.283 338 G HA2 -0.260 3.701 3.960 0.001 0.000 0.280 338 G HA3 -0.260 3.701 3.960 0.001 0.000 0.280 338 G C -0.001 174.954 174.900 0.091 0.000 1.029 338 G CA 0.966 46.146 45.100 0.133 0.000 0.840 338 G HN 0.409 nan 8.290 nan 0.000 0.505 339 S N -1.339 114.323 115.700 -0.064 0.000 2.600 339 S HA 0.680 5.150 4.470 0.001 0.000 0.300 339 S C -0.236 174.024 174.600 -0.568 0.000 1.087 339 S CA -1.076 57.013 58.200 -0.185 0.000 0.965 339 S CB 2.143 65.298 63.200 -0.074 0.000 1.089 339 S HN 1.081 nan 8.310 nan 0.000 0.496 340 Y N 3.348 123.214 120.300 -0.723 0.000 2.578 340 Y HA 0.314 4.864 4.550 0.001 0.000 0.339 340 Y C -1.327 174.357 175.900 -0.361 0.000 1.231 340 Y CA -0.973 56.664 58.100 -0.772 0.000 1.461 340 Y CB 0.716 39.009 38.460 -0.277 0.000 1.323 340 Y HN 0.583 nan 8.280 nan 0.000 0.590 341 P HA 0.055 nan 4.420 nan 0.000 0.252 341 P C 0.216 177.184 177.300 -0.552 0.000 1.218 341 P CA 0.761 63.086 63.100 -1.292 0.000 0.807 341 P CB 0.562 31.506 31.700 -1.259 0.000 1.072 342 E N -0.373 119.578 120.200 -0.415 0.000 2.107 342 E HA -0.086 4.264 4.350 0.001 0.000 0.191 342 E C -0.052 176.614 176.600 0.110 0.000 0.982 342 E CA 0.443 56.750 56.400 -0.156 0.000 0.809 342 E CB -0.962 28.684 29.700 -0.091 0.000 0.756 342 E HN 0.184 nan 8.360 nan 0.000 0.459 343 Y N 0.239 120.588 120.300 0.082 0.000 3.305 343 Y HA -0.251 4.299 4.550 0.001 0.000 0.212 343 Y C -0.417 175.612 175.900 0.214 0.000 1.248 343 Y CA 0.210 58.393 58.100 0.138 0.000 1.359 343 Y CB -2.319 36.216 38.460 0.125 0.000 1.407 343 Y HN -0.156 nan 8.280 nan 0.000 0.572 344 S N 1.869 117.746 115.700 0.295 0.000 2.448 344 S HA 0.405 4.875 4.470 0.001 0.000 0.279 344 S C 0.627 175.322 174.600 0.158 0.000 1.195 344 S CA -0.525 57.883 58.200 0.347 0.000 1.051 344 S CB 0.420 63.849 63.200 0.382 0.000 0.948 344 S HN 0.244 nan 8.310 nan 0.000 0.493 345 M N 5.589 125.232 119.600 0.071 0.000 3.074 345 M HA 0.230 4.711 4.480 0.001 0.000 0.252 345 M C -1.907 174.242 176.300 -0.251 0.000 1.181 345 M CA -2.397 52.791 55.300 -0.187 0.000 0.771 345 M CB 0.465 32.784 32.600 -0.469 0.000 1.375 345 M HN 0.312 nan 8.290 nan 0.000 0.512 346 P HA -0.189 nan 4.420 nan 0.000 0.215 346 P C 1.382 178.646 177.300 -0.060 0.000 1.157 346 P CA 1.498 64.577 63.100 -0.036 0.000 0.868 346 P CB 0.427 32.033 31.700 -0.158 0.000 0.788 347 K N -0.512 119.831 120.400 -0.095 0.000 2.057 347 K HA -0.086 4.235 4.320 0.001 0.000 0.207 347 K C 2.120 178.637 176.600 -0.139 0.000 1.049 347 K CA 1.931 58.162 56.287 -0.094 0.000 0.931 347 K CB -0.499 31.960 32.500 -0.068 0.000 0.714 347 K HN 0.032 nan 8.250 nan 0.000 0.440 348 T N 1.984 116.434 114.554 -0.174 0.000 2.720 348 T HA -0.166 4.184 4.350 0.001 0.000 0.268 348 T C 1.760 176.334 174.700 -0.210 0.000 1.037 348 T CA 1.176 63.165 62.100 -0.186 0.000 1.144 348 T CB -0.179 68.546 68.868 -0.239 0.000 0.864 348 T HN 0.168 nan 8.240 nan 0.000 0.444 349 L N 0.804 121.870 121.223 -0.261 0.000 1.971 349 L HA -0.158 4.182 4.340 0.001 0.000 0.215 349 L C 2.629 179.301 176.870 -0.329 0.000 1.072 349 L CA 1.413 56.133 54.840 -0.200 0.000 0.758 349 L CB -0.496 41.549 42.059 -0.024 0.000 0.889 349 L HN 0.153 nan 8.230 nan 0.000 0.433 350 V N -0.553 119.229 119.914 -0.221 0.000 2.332 350 V HA -0.345 3.775 4.120 0.001 0.000 0.248 350 V C 2.394 178.264 176.094 -0.373 0.000 1.055 350 V CA 1.879 64.008 62.300 -0.285 0.000 1.038 350 V CB -0.700 31.115 31.823 -0.012 0.000 0.651 350 V HN 0.543 nan 8.190 nan 0.000 0.450 351 Q N 0.000 119.569 119.800 -0.386 0.000 2.084 351 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 351 Q C 2.229 178.064 176.000 -0.274 0.000 0.978 351 Q CA 1.622 57.139 55.803 -0.477 0.000 0.844 351 Q CB -0.285 28.244 28.738 -0.348 0.000 0.898 351 Q HN 0.671 nan 8.270 nan 0.000 0.426 352 N N 0.524 119.080 118.700 -0.241 0.000 2.142 352 N HA -0.099 4.642 4.740 0.001 0.000 0.186 352 N C 1.799 177.139 175.510 -0.282 0.000 1.023 352 N CA 0.914 53.847 53.050 -0.195 0.000 0.852 352 N CB -0.108 38.288 38.487 -0.152 0.000 0.998 352 N HN 0.189 nan 8.380 nan 0.000 0.424 353 I N 1.708 121.996 120.570 -0.470 0.000 2.142 353 I HA -0.185 3.986 4.170 0.001 0.000 0.240 353 I C 2.414 178.304 176.117 -0.379 0.000 1.078 353 I CA 0.799 61.763 61.300 -0.559 0.000 1.343 353 I CB -1.501 35.905 38.000 -0.991 0.000 1.046 353 I HN 0.016 nan 8.210 nan 0.000 0.405 354 A N 0.484 123.098 122.820 -0.342 0.000 1.883 354 A HA -0.229 4.091 4.320 0.001 0.000 0.217 354 A C 2.437 179.952 177.584 -0.116 0.000 1.186 354 A CA 2.654 54.543 52.037 -0.248 0.000 0.624 354 A CB -1.182 17.733 19.000 -0.141 0.000 0.822 354 A HN 0.443 nan 8.150 nan 0.000 0.444 355 T N 0.005 114.523 114.554 -0.059 0.000 2.708 355 T HA -0.116 4.234 4.350 0.001 0.000 0.266 355 T C 1.786 176.463 174.700 -0.038 0.000 1.037 355 T CA 1.513 63.614 62.100 0.001 0.000 1.146 355 T CB -0.318 68.564 68.868 0.025 0.000 0.865 355 T HN 0.199 nan 8.240 nan 0.000 0.435 356 L N 1.153 122.327 121.223 -0.082 0.000 2.017 356 L HA 0.059 4.399 4.340 0.001 0.000 0.208 356 L C 2.773 179.599 176.870 -0.074 0.000 1.073 356 L CA 1.738 56.535 54.840 -0.072 0.000 0.745 356 L CB -1.407 40.594 42.059 -0.097 0.000 0.894 356 L HN 0.246 nan 8.230 nan 0.000 0.432 357 A N -0.367 122.379 122.820 -0.123 0.000 1.851 357 A HA -0.257 4.063 4.320 0.001 0.000 0.216 357 A C 2.112 179.649 177.584 -0.079 0.000 1.195 357 A CA 2.098 54.062 52.037 -0.122 0.000 0.622 357 A CB -0.819 18.063 19.000 -0.197 0.000 0.831 357 A HN 0.563 nan 8.150 nan 0.000 0.444 358 N N -0.514 118.139 118.700 -0.078 0.000 2.205 358 N HA -0.178 4.562 4.740 0.001 0.000 0.186 358 N C 1.728 177.229 175.510 -0.016 0.000 1.015 358 N CA 1.532 54.557 53.050 -0.042 0.000 0.862 358 N CB -0.322 38.149 38.487 -0.027 0.000 0.986 358 N HN 0.768 nan 8.380 nan 0.000 0.429 359 E N 1.036 121.228 120.200 -0.014 0.000 2.106 359 E HA -0.086 4.264 4.350 0.001 0.000 0.192 359 E C 1.100 177.703 176.600 0.005 0.000 0.984 359 E CA 1.026 57.426 56.400 0.001 0.000 0.806 359 E CB 0.202 29.903 29.700 0.001 0.000 0.750 359 E HN 0.283 nan 8.360 nan 0.000 0.458 360 K N -1.108 119.293 120.400 0.000 0.000 2.393 360 K HA 0.134 4.455 4.320 0.001 0.000 0.193 360 K C 0.704 177.313 176.600 0.015 0.000 1.026 360 K CA 0.460 56.756 56.287 0.014 0.000 1.064 360 K CB 0.800 33.312 32.500 0.020 0.000 0.833 360 K HN 0.232 nan 8.250 nan 0.000 0.521 361 G N 2.259 111.061 108.800 0.004 0.000 2.212 361 G HA2 -0.250 3.710 3.960 0.001 0.000 0.255 361 G HA3 -0.250 3.710 3.960 0.001 0.000 0.255 361 G C -0.109 174.797 174.900 0.009 0.000 1.062 361 G CA -0.218 44.886 45.100 0.006 0.000 0.815 361 G HN 0.228 nan 8.290 nan 0.000 0.497 362 I N 0.280 120.847 120.570 -0.005 0.000 2.359 362 I HA 0.322 4.492 4.170 0.001 0.000 0.294 362 I C 0.973 177.076 176.117 -0.023 0.000 0.987 362 I CA -1.133 60.167 61.300 0.001 0.000 1.225 362 I CB 1.774 39.767 38.000 -0.011 0.000 1.366 362 I HN -0.107 nan 8.210 nan 0.000 0.466 363 V N 7.026 126.941 119.914 0.002 0.000 2.521 363 V HA 0.026 4.147 4.120 0.001 0.000 0.286 363 V C 0.024 176.103 176.094 -0.025 0.000 1.034 363 V CA -0.008 62.291 62.300 -0.002 0.000 1.045 363 V CB 1.034 32.874 31.823 0.028 0.000 0.974 363 V HN 0.344 nan 8.190 nan 0.000 0.480 364 L N 6.637 127.813 121.223 -0.078 0.000 2.307 364 L HA 0.594 4.934 4.340 0.001 0.000 0.284 364 L C -0.263 176.605 176.870 -0.003 0.000 1.023 364 L CA 0.240 54.988 54.840 -0.153 0.000 0.810 364 L CB 1.614 43.401 42.059 -0.454 0.000 1.231 364 L HN 0.727 nan 8.230 nan 0.000 0.423 365 N N 2.034 120.840 118.700 0.175 0.000 2.380 365 N HA 0.893 5.633 4.740 0.001 0.000 0.290 365 N C -0.903 174.973 175.510 0.611 0.000 1.236 365 N CA -0.619 52.688 53.050 0.429 0.000 0.780 365 N CB 2.072 40.769 38.487 0.349 0.000 1.438 365 N HN 0.742 nan 8.380 nan 0.000 0.491 366 G N -0.802 108.371 108.800 0.623 0.000 2.694 366 G HA2 0.686 4.646 3.960 0.001 0.000 0.290 366 G HA3 0.686 4.646 3.960 0.001 0.000 0.290 366 G C -1.765 173.306 174.900 0.284 0.000 1.386 366 G CA -0.609 44.791 45.100 0.499 0.000 0.872 366 G HN 0.673 nan 8.290 nan 0.000 0.475 367 E N -0.437 119.886 120.200 0.206 0.000 2.392 367 E HA 0.313 4.664 4.350 0.001 0.000 0.279 367 E C -1.104 175.604 176.600 0.181 0.000 0.964 367 E CA -1.115 55.289 56.400 0.007 0.000 0.777 367 E CB 1.577 31.225 29.700 -0.087 0.000 1.249 367 E HN 0.536 nan 8.360 nan 0.000 0.449 368 N N 0.858 119.688 118.700 0.217 0.000 2.525 368 N HA 0.173 4.913 4.740 0.001 0.000 0.271 368 N C 0.310 175.881 175.510 0.100 0.000 1.194 368 N CA 0.223 53.410 53.050 0.228 0.000 0.964 368 N CB 1.686 40.361 38.487 0.312 0.000 1.126 368 N HN 0.608 nan 8.380 nan 0.000 0.452 369 A N 1.368 124.234 122.820 0.077 0.000 1.874 369 A HA 0.108 4.428 4.320 0.001 0.000 0.214 369 A C 0.645 178.252 177.584 0.039 0.000 1.189 369 A CA 0.903 52.970 52.037 0.050 0.000 0.615 369 A CB -0.148 18.891 19.000 0.065 0.000 0.830 369 A HN 0.532 nan 8.150 nan 0.000 0.443 370 L N -1.151 120.093 121.223 0.036 0.000 2.303 370 L HA 0.470 4.811 4.340 0.001 0.000 0.266 370 L C 0.356 177.251 176.870 0.042 0.000 1.011 370 L CA -0.397 54.455 54.840 0.020 0.000 0.818 370 L CB 1.501 43.551 42.059 -0.015 0.000 1.326 370 L HN 0.031 nan 8.230 nan 0.000 0.435 371 S N 1.360 117.081 115.700 0.036 0.000 2.546 371 S HA 0.315 4.785 4.470 0.001 0.000 0.290 371 S C 0.029 174.651 174.600 0.036 0.000 1.290 371 S CA -0.009 58.221 58.200 0.051 0.000 1.069 371 S CB -0.258 62.967 63.200 0.042 0.000 0.846 371 S HN 0.277 nan 8.310 nan 0.000 0.495 372 I N 2.387 122.991 120.570 0.056 0.000 2.353 372 I HA 0.407 4.577 4.170 0.001 0.000 0.293 372 I C 1.149 177.230 176.117 -0.059 0.000 0.992 372 I CA -0.190 61.095 61.300 -0.026 0.000 1.268 372 I CB 1.460 39.438 38.000 -0.036 0.000 1.387 372 I HN 0.796 nan 8.210 nan 0.000 0.478 373 G N 4.225 112.965 108.800 -0.101 0.000 3.979 373 G HA2 0.093 4.053 3.960 0.001 0.000 0.287 373 G HA3 0.093 4.053 3.960 0.001 0.000 0.287 373 G C -0.368 174.468 174.900 -0.107 0.000 1.011 373 G CA -0.067 44.992 45.100 -0.067 0.000 0.818 373 G HN 0.525 nan 8.290 nan 0.000 0.470 374 N N 0.514 119.088 118.700 -0.211 0.000 2.369 374 N HA 0.111 4.851 4.740 0.001 0.000 0.287 374 N C 1.074 176.389 175.510 -0.324 0.000 1.067 374 N CA -0.483 52.456 53.050 -0.186 0.000 0.888 374 N CB 1.848 40.264 38.487 -0.119 0.000 1.616 374 N HN 0.174 nan 8.380 nan 0.000 0.482 375 E N 1.668 121.748 120.200 -0.200 0.000 2.265 375 E HA -0.171 4.179 4.350 0.001 0.000 0.196 375 E C 0.165 176.716 176.600 -0.081 0.000 0.996 375 E CA 0.973 57.298 56.400 -0.125 0.000 0.832 375 E CB 0.058 29.794 29.700 0.060 0.000 0.756 375 E HN 0.515 nan 8.360 nan 0.000 0.491 376 E N 1.274 121.422 120.200 -0.086 0.000 2.118 376 E HA -0.195 4.155 4.350 0.001 0.000 0.195 376 E C 1.802 178.362 176.600 -0.068 0.000 0.992 376 E CA 1.327 57.695 56.400 -0.054 0.000 0.804 376 E CB -0.092 29.579 29.700 -0.048 0.000 0.741 376 E HN 0.469 nan 8.360 nan 0.000 0.458 377 E N -0.279 119.845 120.200 -0.127 0.000 2.072 377 E HA -0.143 4.208 4.350 0.001 0.000 0.191 377 E C 1.895 178.470 176.600 -0.041 0.000 0.985 377 E CA 0.680 57.017 56.400 -0.106 0.000 0.801 377 E CB -0.270 29.346 29.700 -0.139 0.000 0.750 377 E HN 0.269 nan 8.360 nan 0.000 0.452 378 Y N 1.175 121.442 120.300 -0.056 0.000 2.165 378 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 378 Y C 1.912 177.701 175.900 -0.185 0.000 1.155 378 Y CA 0.973 59.002 58.100 -0.120 0.000 1.164 378 Y CB -0.473 37.942 38.460 -0.076 0.000 0.978 378 Y HN -0.013 nan 8.280 nan 0.000 0.513 379 K N -0.213 120.210 120.400 0.039 0.000 2.057 379 K HA -0.167 4.154 4.320 0.001 0.000 0.207 379 K C 2.229 178.784 176.600 -0.075 0.000 1.049 379 K CA 1.323 57.596 56.287 -0.024 0.000 0.931 379 K CB -0.189 32.309 32.500 -0.003 0.000 0.714 379 K HN 0.269 nan 8.250 nan 0.000 0.440 380 R N 0.485 120.940 120.500 -0.075 0.000 2.081 380 R HA -0.086 4.254 4.340 0.001 0.000 0.235 380 R C 2.322 178.514 176.300 -0.180 0.000 1.131 380 R CA 1.188 57.231 56.100 -0.094 0.000 0.960 380 R CB -0.452 29.805 30.300 -0.072 0.000 0.856 380 R HN 0.021 nan 8.270 nan 0.000 0.436 381 V N 1.169 120.936 119.914 -0.246 0.000 2.343 381 V HA -0.243 3.877 4.120 0.001 0.000 0.247 381 V C 2.501 178.230 176.094 -0.608 0.000 1.051 381 V CA 1.923 63.946 62.300 -0.462 0.000 1.036 381 V CB -0.729 30.695 31.823 -0.664 0.000 0.654 381 V HN 0.388 nan 8.190 nan 0.000 0.451 382 A N -0.413 122.104 122.820 -0.506 0.000 1.908 382 A HA -0.289 4.032 4.320 0.001 0.000 0.218 382 A C 2.324 179.665 177.584 -0.405 0.000 1.181 382 A CA 2.055 53.756 52.037 -0.560 0.000 0.627 382 A CB -0.525 18.365 19.000 -0.182 0.000 0.818 382 A HN 0.619 nan 8.150 nan 0.000 0.445 383 E N -1.049 119.015 120.200 -0.227 0.000 2.051 383 E HA -0.212 4.139 4.350 0.001 0.000 0.192 383 E C 1.982 178.479 176.600 -0.172 0.000 0.991 383 E CA 1.492 57.802 56.400 -0.150 0.000 0.799 383 E CB -0.167 29.503 29.700 -0.050 0.000 0.748 383 E HN 0.453 nan 8.360 nan 0.000 0.449 384 M N 0.527 120.015 119.600 -0.187 0.000 2.077 384 M HA -0.068 4.412 4.480 0.001 0.000 0.261 384 M C 2.491 178.686 176.300 -0.174 0.000 1.070 384 M CA 1.537 56.784 55.300 -0.088 0.000 1.125 384 M CB -1.447 31.011 32.600 -0.238 0.000 1.339 384 M HN 0.198 nan 8.290 nan 0.000 0.409 385 A N -0.260 122.191 122.820 -0.614 0.000 1.883 385 A HA -0.164 4.156 4.320 0.001 0.000 0.217 385 A C 2.052 179.443 177.584 -0.320 0.000 1.186 385 A CA 1.637 53.263 52.037 -0.686 0.000 0.624 385 A CB -1.198 17.166 19.000 -1.060 0.000 0.822 385 A HN 0.487 nan 8.150 nan 0.000 0.444 386 F N -0.626 119.186 119.950 -0.230 0.000 2.710 386 F HA 0.029 4.557 4.527 0.000 0.000 0.298 386 F C 2.014 177.678 175.800 -0.227 0.000 1.137 386 F CA 0.289 58.141 58.000 -0.246 0.000 1.444 386 F CB 0.081 38.884 39.000 -0.328 0.000 1.111 386 F HN 0.228 nan 8.300 nan 0.000 0.580 387 N N -1.373 117.242 118.700 -0.141 0.000 2.294 387 N HA 0.015 4.756 4.740 0.001 0.000 0.186 387 N C 0.196 175.414 175.510 -0.486 0.000 1.107 387 N CA 0.459 53.248 53.050 -0.436 0.000 0.884 387 N CB 0.281 38.155 38.487 -1.020 0.000 1.030 387 N HN 0.299 nan 8.380 nan 0.000 0.482 388 Y N 0.754 121.078 120.300 0.041 0.000 2.681 388 Y HA 0.212 4.762 4.550 0.000 0.000 0.267 388 Y C 0.295 176.248 175.900 0.088 0.000 1.166 388 Y CA -0.523 57.648 58.100 0.119 0.000 1.209 388 Y CB -0.039 38.561 38.460 0.232 0.000 1.161 388 Y HN -0.092 nan 8.280 nan 0.000 0.534 389 N N 0.271 119.071 118.700 0.167 0.000 2.740 389 N HA -0.248 4.492 4.740 0.001 0.000 0.248 389 N C -1.068 174.513 175.510 0.118 0.000 1.062 389 N CA 0.233 53.351 53.050 0.112 0.000 0.704 389 N CB -1.602 36.903 38.487 0.030 0.000 0.968 389 N HN 0.194 nan 8.380 nan 0.000 0.547 390 F N -0.118 119.893 119.950 0.102 0.000 2.495 390 F HA 0.359 4.887 4.527 0.001 0.000 0.365 390 F C 1.764 177.689 175.800 0.209 0.000 1.090 390 F CA 0.355 58.441 58.000 0.142 0.000 1.235 390 F CB 0.692 39.775 39.000 0.138 0.000 1.119 390 F HN 0.220 nan 8.300 nan 0.000 0.562 391 A N 2.847 125.843 122.820 0.294 0.000 2.072 391 A HA 0.457 4.778 4.320 0.001 0.000 0.216 391 A C 1.055 178.764 177.584 0.208 0.000 1.156 391 A CA 1.056 53.229 52.037 0.225 0.000 0.701 391 A CB -0.542 18.535 19.000 0.128 0.000 0.816 391 A HN 0.856 nan 8.150 nan 0.000 0.458 392 G N -2.191 106.788 108.800 0.298 0.000 2.673 392 G HA2 0.474 4.434 3.960 0.001 0.000 0.292 392 G HA3 0.474 4.434 3.960 0.001 0.000 0.292 392 G C -1.681 173.410 174.900 0.318 0.000 1.450 392 G CA -0.469 44.694 45.100 0.105 0.000 0.837 392 G HN 0.426 nan 8.290 nan 0.000 0.505 393 F N 0.988 120.933 119.950 -0.007 0.000 2.561 393 F HA 0.740 5.267 4.527 0.000 0.000 0.313 393 F C -0.498 175.405 175.800 0.172 0.000 1.126 393 F CA -0.578 57.502 58.000 0.133 0.000 0.918 393 F CB 2.507 41.593 39.000 0.143 0.000 1.199 393 F HN 0.442 nan 8.300 nan 0.000 0.444 394 T N 7.259 121.377 114.554 -0.728 0.000 2.779 394 T HA 0.467 4.817 4.350 0.001 0.000 0.280 394 T C -1.136 173.106 174.700 -0.763 0.000 0.987 394 T CA -0.412 61.439 62.100 -0.415 0.000 0.966 394 T CB 1.212 70.051 68.868 -0.048 0.000 0.933 394 T HN 0.592 nan 8.240 nan 0.000 0.442 395 L N 4.765 125.798 121.223 -0.317 0.000 2.276 395 L HA 0.605 4.945 4.340 0.001 0.000 0.286 395 L C -0.720 176.116 176.870 -0.056 0.000 1.061 395 L CA -0.544 54.239 54.840 -0.095 0.000 0.807 395 L CB 0.619 42.764 42.059 0.142 0.000 1.177 395 L HN 0.647 nan 8.230 nan 0.000 0.429 396 L N 6.693 127.918 121.223 0.003 0.000 2.265 396 L HA 0.644 4.984 4.340 0.001 0.000 0.289 396 L C -0.577 176.327 176.870 0.057 0.000 1.033 396 L CA -0.288 54.560 54.840 0.014 0.000 0.814 396 L CB 0.444 42.513 42.059 0.017 0.000 1.203 396 L HN 0.880 nan 8.230 nan 0.000 0.423 397 R N 2.888 123.413 120.500 0.042 0.000 2.764 397 R HA 0.137 4.478 4.340 0.001 0.000 0.270 397 R C 0.174 176.492 176.300 0.029 0.000 1.014 397 R CA -0.571 55.547 56.100 0.029 0.000 0.904 397 R CB 1.035 31.367 30.300 0.053 0.000 1.236 397 R HN 0.607 nan 8.270 nan 0.000 0.466 398 Y N 1.920 122.140 120.300 -0.133 0.000 1.987 398 Y HA -0.513 4.037 4.550 0.001 0.000 0.222 398 Y C 2.298 178.067 175.900 -0.220 0.000 1.222 398 Y CA 3.165 61.156 58.100 -0.181 0.000 1.007 398 Y CB -0.045 38.358 38.460 -0.096 0.000 0.811 398 Y HN 0.682 nan 8.280 nan 0.000 0.530 399 Q N -0.431 119.433 119.800 0.107 0.000 2.248 399 Q HA -0.219 4.122 4.340 0.001 0.000 0.208 399 Q C 1.522 177.478 176.000 -0.073 0.000 0.984 399 Q CA 1.867 57.635 55.803 -0.057 0.000 0.875 399 Q CB -0.733 28.140 28.738 0.226 0.000 0.910 399 Q HN 0.611 nan 8.270 nan 0.000 0.433 400 D N 1.321 121.713 120.400 -0.014 0.000 2.097 400 D HA -0.110 4.530 4.640 0.001 0.000 0.195 400 D C 2.172 178.486 176.300 0.024 0.000 0.989 400 D CA 2.091 56.113 54.000 0.036 0.000 0.827 400 D CB 0.030 40.869 40.800 0.066 0.000 0.966 400 D HN 0.405 nan 8.370 nan 0.000 0.456 401 V N -2.044 117.837 119.914 -0.054 0.000 3.125 401 V HA 0.100 4.220 4.120 0.001 0.000 0.249 401 V C 2.117 178.154 176.094 -0.095 0.000 1.113 401 V CA 0.270 62.556 62.300 -0.023 0.000 1.106 401 V CB -0.176 31.627 31.823 -0.034 0.000 0.768 401 V HN -0.096 nan 8.190 nan 0.000 0.468 402 M N 0.992 120.380 119.600 -0.354 0.000 2.213 402 M HA 0.036 4.516 4.480 0.001 0.000 0.263 402 M C 1.422 177.559 176.300 -0.273 0.000 1.062 402 M CA 1.776 56.783 55.300 -0.488 0.000 1.105 402 M CB -0.713 31.214 32.600 -1.120 0.000 1.385 402 M HN 0.567 nan 8.290 nan 0.000 0.417 403 Y N -1.759 118.571 120.300 0.049 0.000 2.681 403 Y HA 0.373 4.923 4.550 0.001 0.000 0.267 403 Y C 0.296 176.242 175.900 0.076 0.000 1.166 403 Y CA -0.892 57.245 58.100 0.062 0.000 1.209 403 Y CB 0.192 38.684 38.460 0.055 0.000 1.161 403 Y HN 0.069 nan 8.280 nan 0.000 0.534 404 N N 0.851 119.668 118.700 0.195 0.000 2.685 404 N HA 0.086 4.827 4.740 0.001 0.000 0.252 404 N C -0.448 175.177 175.510 0.191 0.000 1.261 404 N CA -0.040 53.113 53.050 0.171 0.000 0.768 404 N CB 0.304 38.879 38.487 0.146 0.000 1.304 404 N HN 0.135 nan 8.380 nan 0.000 0.536 405 N N 0.062 118.886 118.700 0.206 0.000 2.272 405 N HA -0.088 4.653 4.740 0.001 0.000 0.185 405 N C 1.318 176.956 175.510 0.213 0.000 1.014 405 N CA 1.141 54.345 53.050 0.256 0.000 0.870 405 N CB 0.268 38.891 38.487 0.227 0.000 0.975 405 N HN 0.367 nan 8.380 nan 0.000 0.433 406 S N 0.237 116.038 115.700 0.168 0.000 2.345 406 S HA 0.038 4.508 4.470 0.001 0.000 0.220 406 S C 1.885 176.596 174.600 0.185 0.000 1.031 406 S CA 0.581 58.871 58.200 0.151 0.000 0.996 406 S CB -0.253 63.018 63.200 0.117 0.000 0.882 406 S HN 0.248 nan 8.310 nan 0.000 0.445 407 L N 0.599 121.945 121.223 0.206 0.000 2.046 407 L HA -0.156 4.185 4.340 0.001 0.000 0.208 407 L C 2.573 179.647 176.870 0.340 0.000 1.077 407 L CA 1.328 56.353 54.840 0.307 0.000 0.747 407 L CB -0.419 41.808 42.059 0.281 0.000 0.896 407 L HN 0.367 nan 8.230 nan 0.000 0.432 408 M N 0.210 119.953 119.600 0.238 0.000 2.082 408 M HA -0.151 4.330 4.480 0.001 0.000 0.258 408 M C 1.990 178.374 176.300 0.141 0.000 1.069 408 M CA 2.204 57.606 55.300 0.171 0.000 1.102 408 M CB -1.007 31.683 32.600 0.150 0.000 1.336 408 M HN 0.143 nan 8.290 nan 0.000 0.404 409 G N -0.045 108.847 108.800 0.152 0.000 2.418 409 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 409 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 409 G C 1.571 176.522 174.900 0.085 0.000 1.158 409 G CA 0.808 45.971 45.100 0.106 0.000 0.771 409 G HN 0.391 nan 8.290 nan 0.000 0.545 410 K N 0.127 120.615 120.400 0.148 0.000 2.097 410 K HA 0.008 4.329 4.320 0.001 0.000 0.205 410 K C 2.063 178.658 176.600 -0.008 0.000 1.050 410 K CA 0.530 56.906 56.287 0.148 0.000 0.938 410 K CB -0.754 31.935 32.500 0.315 0.000 0.718 410 K HN 0.416 nan 8.250 nan 0.000 0.442 411 F N 2.734 122.543 119.950 -0.235 0.000 2.102 411 F HA -0.228 4.299 4.527 0.000 0.000 0.298 411 F C 2.513 178.090 175.800 -0.372 0.000 1.105 411 F CA 1.793 59.431 58.000 -0.603 0.000 1.239 411 F CB -0.100 38.581 39.000 -0.531 0.000 0.991 411 F HN -0.048 nan 8.300 nan 0.000 0.474 412 K N 0.169 120.523 120.400 -0.076 0.000 2.020 412 K HA -0.309 4.011 4.320 0.001 0.000 0.212 412 K C 1.992 178.462 176.600 -0.217 0.000 1.050 412 K CA 2.261 58.463 56.287 -0.141 0.000 0.929 412 K CB -0.646 31.799 32.500 -0.091 0.000 0.714 412 K HN 0.390 nan 8.250 nan 0.000 0.443 413 D N 0.132 120.436 120.400 -0.160 0.000 2.092 413 D HA -0.166 4.474 4.640 0.001 0.000 0.193 413 D C 2.018 178.202 176.300 -0.193 0.000 0.994 413 D CA 1.572 55.488 54.000 -0.140 0.000 0.828 413 D CB -0.052 40.706 40.800 -0.071 0.000 0.963 413 D HN 0.289 nan 8.370 nan 0.000 0.450 414 L N -0.836 120.241 121.223 -0.244 0.000 2.068 414 L HA 0.031 4.371 4.340 0.001 0.000 0.204 414 L C 2.278 178.965 176.870 -0.306 0.000 1.076 414 L CA 0.671 55.368 54.840 -0.239 0.000 0.753 414 L CB -0.108 41.839 42.059 -0.187 0.000 0.910 414 L HN 0.118 nan 8.230 nan 0.000 0.439 415 L N -1.596 119.235 121.223 -0.653 0.000 2.642 415 L HA 0.248 4.589 4.340 0.001 0.000 0.233 415 L C 1.558 178.110 176.870 -0.529 0.000 1.077 415 L CA 0.040 54.476 54.840 -0.674 0.000 0.879 415 L CB -0.073 41.311 42.059 -1.126 0.000 1.151 415 L HN 0.138 nan 8.230 nan 0.000 0.495 416 G N 1.922 110.308 108.800 -0.690 0.000 3.401 416 G HA2 0.350 4.310 3.960 0.001 0.000 0.251 416 G HA3 0.350 4.310 3.960 0.001 0.000 0.251 416 G C 0.107 174.921 174.900 -0.144 0.000 0.960 416 G CA 0.029 44.953 45.100 -0.293 0.000 1.900 416 G HN 0.040 nan 8.290 nan 0.000 0.645 417 V N -2.191 117.701 119.914 -0.037 0.000 2.850 417 V HA 0.824 4.944 4.120 0.001 0.000 0.315 417 V C -0.068 176.035 176.094 0.015 0.000 1.064 417 V CA -0.833 61.431 62.300 -0.060 0.000 0.979 417 V CB 1.909 33.620 31.823 -0.187 0.000 1.039 417 V HN 0.018 nan 8.190 nan 0.000 0.452 418 T N 4.223 118.746 114.554 -0.053 0.000 2.772 418 T HA 0.527 4.878 4.350 0.001 0.000 0.288 418 T C -2.751 171.903 174.700 -0.075 0.000 0.994 418 T CA -0.957 61.119 62.100 -0.039 0.000 0.951 418 T CB 1.308 70.146 68.868 -0.050 0.000 0.933 418 T HN 0.709 nan 8.240 nan 0.000 0.447 419 P HA 0.351 nan 4.420 nan 0.000 0.276 419 P C -0.924 176.328 177.300 -0.080 0.000 1.243 419 P CA -0.406 62.645 63.100 -0.081 0.000 0.768 419 P CB 0.778 32.464 31.700 -0.023 0.000 0.856 420 V N 5.434 125.282 119.914 -0.109 0.000 2.656 420 V HA 0.558 4.679 4.120 0.001 0.000 0.307 420 V C -0.501 175.541 176.094 -0.088 0.000 1.051 420 V CA -1.211 61.032 62.300 -0.096 0.000 0.893 420 V CB 1.986 33.736 31.823 -0.122 0.000 0.999 420 V HN 0.396 nan 8.190 nan 0.000 0.426 421 M N 6.519 126.087 119.600 -0.055 0.000 2.200 421 M HA 0.471 4.952 4.480 0.001 0.000 0.355 421 M C -0.497 175.796 176.300 -0.011 0.000 1.283 421 M CA 0.837 56.119 55.300 -0.030 0.000 1.124 421 M CB 0.459 33.050 32.600 -0.015 0.000 1.625 421 M HN 0.710 nan 8.290 nan 0.000 0.463 422 Q N 2.783 122.596 119.800 0.022 0.000 2.456 422 Q HA 0.508 4.848 4.340 0.001 0.000 0.284 422 Q C -1.214 174.859 176.000 0.122 0.000 1.061 422 Q CA -0.638 55.231 55.803 0.111 0.000 0.799 422 Q CB 2.226 31.077 28.738 0.189 0.000 1.445 422 Q HN 0.688 nan 8.270 nan 0.000 0.411 423 T N 1.700 116.352 114.554 0.163 0.000 2.771 423 T HA 0.537 4.887 4.350 0.001 0.000 0.281 423 T C -0.045 174.708 174.700 0.088 0.000 0.982 423 T CA -0.462 61.698 62.100 0.101 0.000 0.978 423 T CB 0.492 69.406 68.868 0.077 0.000 0.930 423 T HN 0.237 nan 8.240 nan 0.000 0.447 424 I N 4.111 124.707 120.570 0.042 0.000 2.354 424 I HA 0.466 4.636 4.170 0.001 0.000 0.292 424 I C -0.223 175.939 176.117 0.075 0.000 0.989 424 I CA -0.848 60.463 61.300 0.020 0.000 1.188 424 I CB 1.314 39.266 38.000 -0.080 0.000 1.342 424 I HN 0.317 nan 8.210 nan 0.000 0.457 425 V N 6.995 126.976 119.914 0.113 0.000 2.540 425 V HA 0.541 4.661 4.120 0.001 0.000 0.302 425 V C -0.179 176.025 176.094 0.184 0.000 1.035 425 V CA -0.733 61.645 62.300 0.131 0.000 0.873 425 V CB 2.660 34.535 31.823 0.087 0.000 0.992 425 V HN 0.421 nan 8.190 nan 0.000 0.428 426 V N 4.715 124.764 119.914 0.225 0.000 2.483 426 V HA 0.519 4.640 4.120 0.001 0.000 0.297 426 V C -0.225 176.035 176.094 0.278 0.000 1.027 426 V CA -1.036 61.425 62.300 0.268 0.000 0.855 426 V CB 1.771 33.790 31.823 0.326 0.000 0.995 426 V HN 0.741 nan 8.190 nan 0.000 0.424 427 K N 3.218 123.757 120.400 0.232 0.000 2.144 427 K HA 0.319 4.639 4.320 0.001 0.000 0.270 427 K C 0.509 177.250 176.600 0.236 0.000 1.005 427 K CA -0.439 55.970 56.287 0.204 0.000 0.932 427 K CB 0.533 33.117 32.500 0.140 0.000 1.021 427 K HN 0.999 nan 8.250 nan 0.000 0.462 428 N N -1.682 117.137 118.700 0.199 0.000 2.666 428 N HA -0.189 4.551 4.740 0.001 0.000 0.274 428 N C -0.856 174.716 175.510 0.104 0.000 1.043 428 N CA 0.266 53.409 53.050 0.155 0.000 0.782 428 N CB -1.824 36.736 38.487 0.121 0.000 0.912 428 N HN 0.234 nan 8.380 nan 0.000 0.556 429 V N 0.427 120.371 119.914 0.050 0.000 2.432 429 V HA 0.325 4.445 4.120 0.001 0.000 0.271 429 V C -1.515 174.314 176.094 -0.440 0.000 1.046 429 V CA -1.400 60.672 62.300 -0.379 0.000 0.945 429 V CB 1.277 32.858 31.823 -0.403 0.000 0.992 429 V HN 0.353 nan 8.190 nan 0.000 0.471 430 P HA 0.138 nan 4.420 nan 0.000 0.252 430 P C -0.010 177.067 177.300 -0.372 0.000 1.694 430 P CA 0.137 62.990 63.100 -0.411 0.000 1.163 430 P CB -0.412 31.054 31.700 -0.390 0.000 1.934 431 T N -0.980 113.420 114.554 -0.256 0.000 2.925 431 T HA 0.736 5.086 4.350 0.001 0.000 0.285 431 T C 0.128 174.763 174.700 -0.108 0.000 1.021 431 T CA -0.674 61.304 62.100 -0.202 0.000 1.042 431 T CB 1.592 70.365 68.868 -0.159 0.000 1.037 431 T HN 0.203 nan 8.240 nan 0.000 0.481 432 T N -0.748 113.751 114.554 -0.092 0.000 2.916 432 T HA 0.610 4.960 4.350 0.001 0.000 0.292 432 T C -0.003 174.672 174.700 -0.041 0.000 1.064 432 T CA -1.133 60.930 62.100 -0.061 0.000 1.011 432 T CB 0.835 69.670 68.868 -0.054 0.000 1.152 432 T HN 0.570 nan 8.240 nan 0.000 0.510 433 I N 1.854 122.406 120.570 -0.031 0.000 2.826 433 I HA 0.263 4.433 4.170 0.001 0.000 0.295 433 I C 1.763 177.876 176.117 -0.006 0.000 1.213 433 I CA 1.889 63.181 61.300 -0.014 0.000 1.436 433 I CB -0.205 37.786 38.000 -0.015 0.000 1.348 433 I HN 1.271 nan 8.210 nan 0.000 0.570 434 G N 5.345 114.152 108.800 0.012 0.000 2.195 434 G HA2 -0.179 3.782 3.960 0.001 0.000 0.224 434 G HA3 -0.179 3.782 3.960 0.001 0.000 0.224 434 G C -0.014 174.890 174.900 0.007 0.000 0.990 434 G CA -0.410 44.699 45.100 0.014 0.000 0.639 434 G HN 0.528 nan 8.290 nan 0.000 0.514 435 D N 1.883 122.274 120.400 -0.015 0.000 2.249 435 D HA 0.570 5.210 4.640 0.001 0.000 0.246 435 D C 0.689 176.922 176.300 -0.111 0.000 1.114 435 D CA 0.759 54.711 54.000 -0.080 0.000 0.854 435 D CB 1.419 42.126 40.800 -0.154 0.000 1.132 435 D HN 0.381 nan 8.370 nan 0.000 0.461 436 T N -1.401 113.069 114.554 -0.141 0.000 2.888 436 T HA 0.646 4.997 4.350 0.001 0.000 0.284 436 T C -0.015 174.371 174.700 -0.524 0.000 1.017 436 T CA -0.880 61.075 62.100 -0.242 0.000 1.022 436 T CB 1.439 70.288 68.868 -0.031 0.000 1.013 436 T HN -0.006 nan 8.240 nan 0.000 0.465 437 V N 2.521 121.877 119.914 -0.930 0.000 2.483 437 V HA 0.615 4.735 4.120 0.001 0.000 0.295 437 V C -1.187 174.391 176.094 -0.861 0.000 1.035 437 V CA -0.683 61.096 62.300 -0.868 0.000 0.896 437 V CB 0.822 31.956 31.823 -1.147 0.000 0.986 437 V HN 0.904 nan 8.190 nan 0.000 0.447 438 Y N 3.770 123.632 120.300 -0.731 0.000 2.638 438 Y HA 0.785 5.335 4.550 0.000 0.000 0.339 438 Y C -0.042 175.555 175.900 -0.504 0.000 1.084 438 Y CA -1.180 56.511 58.100 -0.681 0.000 1.068 438 Y CB 1.903 39.780 38.460 -0.973 0.000 1.294 438 Y HN 0.638 nan 8.280 nan 0.000 0.480 439 I N -1.306 119.260 120.570 -0.007 0.000 2.828 439 I HA 0.927 5.097 4.170 0.001 0.000 0.302 439 I C -0.902 175.387 176.117 0.288 0.000 1.101 439 I CA -0.659 60.759 61.300 0.196 0.000 1.031 439 I CB 2.625 40.708 38.000 0.138 0.000 1.231 439 I HN 0.544 nan 8.210 nan 0.000 0.427 440 T N 2.293 117.078 114.554 0.385 0.000 2.894 440 T HA 0.833 5.184 4.350 0.001 0.000 0.309 440 T C -0.613 174.002 174.700 -0.143 0.000 1.208 440 T CA -0.124 62.109 62.100 0.222 0.000 1.016 440 T CB 1.749 70.876 68.868 0.431 0.000 1.192 440 T HN 1.229 nan 8.240 nan 0.000 0.491 441 G N 1.807 110.277 108.800 -0.550 0.000 2.827 441 G HA2 0.425 4.385 3.960 0.001 0.000 0.296 441 G HA3 0.425 4.385 3.960 0.001 0.000 0.296 441 G C 0.594 174.630 174.900 -1.439 0.000 1.362 441 G CA -0.192 44.223 45.100 -1.142 0.000 0.809 441 G HN 0.680 nan 8.290 nan 0.000 0.522 442 N N -0.303 117.776 118.700 -1.035 0.000 2.106 442 N HA -0.063 4.678 4.740 0.001 0.000 0.188 442 N C 0.875 176.240 175.510 -0.243 0.000 1.029 442 N CA 0.679 53.428 53.050 -0.500 0.000 0.848 442 N CB -0.292 38.211 38.487 0.026 0.000 1.007 442 N HN 0.443 nan 8.380 nan 0.000 0.423 443 R N -0.252 120.125 120.500 -0.205 0.000 2.679 443 R HA 0.372 4.712 4.340 0.001 0.000 0.269 443 R C 1.317 177.531 176.300 -0.144 0.000 1.076 443 R CA 0.220 56.233 56.100 -0.146 0.000 1.160 443 R CB 0.354 30.557 30.300 -0.162 0.000 1.054 443 R HN 0.281 nan 8.270 nan 0.000 0.507 444 A N 2.015 124.783 122.820 -0.085 0.000 1.978 444 A HA -0.198 4.122 4.320 0.001 0.000 0.220 444 A C 1.703 179.239 177.584 -0.081 0.000 1.170 444 A CA 1.580 53.593 52.037 -0.041 0.000 0.636 444 A CB -0.314 18.718 19.000 0.053 0.000 0.810 444 A HN 0.805 nan 8.150 nan 0.000 0.448 445 E N -0.268 119.818 120.200 -0.190 0.000 2.204 445 E HA -0.083 4.267 4.350 0.001 0.000 0.195 445 E C 1.331 177.804 176.600 -0.211 0.000 0.990 445 E CA 0.882 57.101 56.400 -0.303 0.000 0.821 445 E CB -0.214 29.183 29.700 -0.504 0.000 0.750 445 E HN 0.640 nan 8.360 nan 0.000 0.477 446 L N -1.203 119.904 121.223 -0.194 0.000 2.628 446 L HA 0.289 4.629 4.340 0.001 0.000 0.229 446 L C 1.156 177.959 176.870 -0.112 0.000 1.137 446 L CA 0.223 54.958 54.840 -0.175 0.000 0.909 446 L CB 0.349 42.265 42.059 -0.237 0.000 1.137 446 L HN 0.317 nan 8.230 nan 0.000 0.470 447 G N -1.002 107.752 108.800 -0.077 0.000 2.176 447 G HA2 -0.317 3.643 3.960 0.001 0.000 0.253 447 G HA3 -0.317 3.643 3.960 0.001 0.000 0.253 447 G C 0.577 175.530 174.900 0.090 0.000 0.979 447 G CA 0.098 45.226 45.100 0.047 0.000 0.641 447 G HN 0.222 nan 8.290 nan 0.000 0.530 448 S N -1.826 113.845 115.700 -0.048 0.000 3.631 448 S HA -0.286 4.184 4.470 0.001 0.000 0.366 448 S C 1.078 175.750 174.600 0.119 0.000 0.993 448 S CA 1.699 59.882 58.200 -0.029 0.000 1.167 448 S CB -2.053 61.193 63.200 0.076 0.000 0.909 448 S HN 1.837 nan 8.310 nan 0.000 0.478 449 W N -1.471 119.898 121.300 0.116 0.000 2.589 449 W HA -0.225 4.435 4.660 0.000 0.000 0.272 449 W C 0.317 176.900 176.519 0.107 0.000 1.060 449 W CA 0.649 58.062 57.345 0.113 0.000 0.533 449 W CB -1.468 28.016 29.460 0.041 0.000 2.084 449 W HN 0.660 nan 8.180 nan 0.000 1.371 450 D N 0.898 121.460 120.400 0.271 0.000 2.350 450 D HA 0.143 4.783 4.640 0.001 0.000 0.249 450 D C 1.348 177.721 176.300 0.121 0.000 1.119 450 D CA 1.382 55.478 54.000 0.161 0.000 0.886 450 D CB 1.239 42.112 40.800 0.122 0.000 1.195 450 D HN 0.117 nan 8.370 nan 0.000 0.437 451 T N 0.603 115.159 114.554 0.004 0.000 2.985 451 T HA 0.108 4.458 4.350 0.001 0.000 0.254 451 T C 1.399 176.049 174.700 -0.083 0.000 1.021 451 T CA -0.141 61.897 62.100 -0.104 0.000 0.957 451 T CB 0.485 69.072 68.868 -0.469 0.000 1.047 451 T HN 0.142 nan 8.240 nan 0.000 0.511 452 K N 2.413 122.754 120.400 -0.098 0.000 1.975 452 K HA 0.046 4.366 4.320 0.001 0.000 0.210 452 K C 2.402 178.924 176.600 -0.129 0.000 1.041 452 K CA 1.811 58.027 56.287 -0.119 0.000 0.942 452 K CB -0.165 32.257 32.500 -0.129 0.000 0.729 452 K HN 0.679 nan 8.250 nan 0.000 0.439 453 Q N -2.083 117.593 119.800 -0.207 0.000 2.245 453 Q HA 0.139 4.479 4.340 0.001 0.000 0.236 453 Q C 0.595 176.585 176.000 -0.017 0.000 0.842 453 Q CA 0.120 55.820 55.803 -0.172 0.000 0.945 453 Q CB 0.346 28.935 28.738 -0.247 0.000 1.122 453 Q HN 0.182 nan 8.270 nan 0.000 0.506 454 Y N 1.672 121.964 120.300 -0.012 0.000 2.458 454 Y HA 0.373 4.923 4.550 0.001 0.000 0.256 454 Y C -1.824 174.092 175.900 0.026 0.000 1.159 454 Y CA -2.610 55.478 58.100 -0.020 0.000 1.261 454 Y CB -0.628 37.816 38.460 -0.027 0.000 1.119 454 Y HN 0.106 nan 8.280 nan 0.000 0.524 455 P HA 0.011 nan 4.420 nan 0.000 0.269 455 P C -0.037 177.396 177.300 0.222 0.000 1.215 455 P CA 0.515 63.755 63.100 0.234 0.000 0.780 455 P CB 1.488 33.350 31.700 0.271 0.000 0.898 456 I N 1.653 122.329 120.570 0.176 0.000 2.315 456 I HA 0.211 4.382 4.170 0.001 0.000 0.291 456 I C 1.120 177.252 176.117 0.024 0.000 1.006 456 I CA -0.576 60.775 61.300 0.085 0.000 1.265 456 I CB 0.868 38.867 38.000 -0.002 0.000 1.387 456 I HN 0.373 nan 8.210 nan 0.000 0.475 457 Q N 6.309 126.055 119.800 -0.091 0.000 2.327 457 Q HA 0.474 4.814 4.340 0.001 0.000 0.254 457 Q C -1.283 174.322 176.000 -0.658 0.000 0.952 457 Q CA -0.262 55.193 55.803 -0.580 0.000 0.884 457 Q CB 1.108 29.468 28.738 -0.629 0.000 1.224 457 Q HN 0.586 nan 8.270 nan 0.000 0.422 458 L N 3.317 124.087 121.223 -0.755 0.000 2.322 458 L HA 0.536 4.877 4.340 0.001 0.000 0.269 458 L C -1.098 175.433 176.870 -0.565 0.000 1.012 458 L CA -1.075 53.487 54.840 -0.462 0.000 0.815 458 L CB 1.270 43.267 42.059 -0.104 0.000 1.295 458 L HN 0.713 nan 8.230 nan 0.000 0.438 459 Y N -0.743 119.660 120.300 0.172 0.000 2.499 459 Y HA 0.304 4.854 4.550 0.001 0.000 0.347 459 Y C -0.471 175.338 175.900 -0.152 0.000 0.987 459 Y CA -0.756 57.398 58.100 0.090 0.000 1.044 459 Y CB 1.656 40.105 38.460 -0.019 0.000 1.245 459 Y HN 0.304 nan 8.280 nan 0.000 0.461 460 Y N 2.040 121.942 120.300 -0.664 0.000 2.442 460 Y HA 0.137 4.688 4.550 0.000 0.000 0.330 460 Y C -0.224 175.397 175.900 -0.465 0.000 1.129 460 Y CA -0.782 56.656 58.100 -1.104 0.000 1.365 460 Y CB 0.585 38.195 38.460 -1.417 0.000 1.233 460 Y HN 0.623 nan 8.280 nan 0.000 0.529 461 D N 3.902 123.731 120.400 -0.952 0.000 2.500 461 D HA 0.195 4.836 4.640 0.001 0.000 0.219 461 D C 0.685 176.411 176.300 -0.958 0.000 1.137 461 D CA 0.116 53.709 54.000 -0.678 0.000 0.946 461 D CB 0.665 41.253 40.800 -0.354 0.000 1.022 461 D HN 0.680 nan 8.370 nan 0.000 0.518 462 S N 2.357 117.555 115.700 -0.837 0.000 2.381 462 S HA -0.319 4.151 4.470 0.001 0.000 0.230 462 S C 1.788 176.218 174.600 -0.283 0.000 1.052 462 S CA 1.094 58.984 58.200 -0.517 0.000 1.068 462 S CB -0.482 62.621 63.200 -0.162 0.000 0.918 462 S HN 0.674 nan 8.310 nan 0.000 0.448 463 H N 0.539 119.448 119.070 -0.268 0.000 2.253 463 H HA -0.026 4.531 4.556 0.001 0.000 0.296 463 H C 2.393 177.629 175.328 -0.153 0.000 1.074 463 H CA 1.935 57.883 56.048 -0.167 0.000 1.263 463 H CB -0.398 29.284 29.762 -0.134 0.000 1.363 463 H HN 0.434 nan 8.280 nan 0.000 0.489 464 S N -0.018 115.674 115.700 -0.013 0.000 2.524 464 S HA -0.059 4.412 4.470 0.001 0.000 0.216 464 S C 0.096 174.640 174.600 -0.093 0.000 0.987 464 S CA 0.614 58.795 58.200 -0.031 0.000 0.909 464 S CB -0.366 62.845 63.200 0.018 0.000 0.781 464 S HN 0.695 nan 8.310 nan 0.000 0.521 465 N N 1.870 120.441 118.700 -0.215 0.000 2.621 465 N HA -0.152 4.588 4.740 0.001 0.000 0.269 465 N C -1.724 173.779 175.510 -0.012 0.000 1.154 465 N CA 1.203 54.174 53.050 -0.132 0.000 0.696 465 N CB -1.224 37.288 38.487 0.042 0.000 0.878 465 N HN 0.625 nan 8.380 nan 0.000 0.550 466 D N -0.574 119.750 120.400 -0.125 0.000 2.694 466 D HA 0.384 5.024 4.640 0.001 0.000 0.260 466 D C -1.238 175.042 176.300 -0.033 0.000 1.250 466 D CA -0.595 53.440 54.000 0.058 0.000 0.763 466 D CB -0.257 40.588 40.800 0.075 0.000 1.311 466 D HN 0.164 nan 8.370 nan 0.000 0.420 467 W N 0.645 122.005 121.300 0.100 0.000 2.361 467 W HA 0.645 5.305 4.660 0.000 0.000 0.309 467 W C 0.700 177.239 176.519 0.033 0.000 1.122 467 W CA -0.380 57.007 57.345 0.070 0.000 1.208 467 W CB 1.292 30.779 29.460 0.045 0.000 1.246 467 W HN 0.494 nan 8.180 nan 0.000 0.490 468 R N 2.177 122.784 120.500 0.178 0.000 2.781 468 R HA 0.985 5.325 4.340 0.001 0.000 0.269 468 R C -0.611 175.747 176.300 0.096 0.000 1.025 468 R CA -1.395 54.772 56.100 0.113 0.000 0.914 468 R CB 1.668 32.005 30.300 0.062 0.000 1.236 468 R HN 0.583 nan 8.270 nan 0.000 0.465 469 G N 0.359 109.200 108.800 0.069 0.000 2.720 469 G HA2 0.328 4.288 3.960 0.001 0.000 0.295 469 G HA3 0.328 4.288 3.960 0.001 0.000 0.295 469 G C -1.811 173.120 174.900 0.051 0.000 1.437 469 G CA -0.991 44.155 45.100 0.076 0.000 0.886 469 G HN 0.447 nan 8.290 nan 0.000 0.509 470 N N 0.137 118.873 118.700 0.060 0.000 2.469 470 N HA 0.498 5.238 4.740 0.001 0.000 0.239 470 N C -0.183 175.340 175.510 0.022 0.000 1.053 470 N CA -0.094 52.978 53.050 0.037 0.000 0.937 470 N CB 1.661 40.166 38.487 0.031 0.000 1.163 470 N HN 0.316 nan 8.380 nan 0.000 0.509 471 V N 2.011 121.926 119.914 0.002 0.000 2.630 471 V HA 0.429 4.549 4.120 0.001 0.000 0.305 471 V C 0.076 176.144 176.094 -0.043 0.000 1.046 471 V CA -0.942 61.340 62.300 -0.031 0.000 0.934 471 V CB 2.001 33.780 31.823 -0.073 0.000 1.003 471 V HN 0.181 nan 8.190 nan 0.000 0.451 472 V N 5.537 125.412 119.914 -0.065 0.000 2.364 472 V HA 0.408 4.528 4.120 0.001 0.000 0.272 472 V C -0.250 175.758 176.094 -0.144 0.000 1.036 472 V CA -0.345 61.902 62.300 -0.087 0.000 0.880 472 V CB 0.999 32.779 31.823 -0.073 0.000 0.991 472 V HN 0.467 nan 8.190 nan 0.000 0.460 473 L N 7.118 128.244 121.223 -0.161 0.000 2.303 473 L HA 0.679 5.019 4.340 0.001 0.000 0.266 473 L C -2.413 174.307 176.870 -0.250 0.000 1.011 473 L CA -2.439 52.272 54.840 -0.215 0.000 0.818 473 L CB 2.148 44.094 42.059 -0.188 0.000 1.326 473 L HN 0.357 nan 8.230 nan 0.000 0.435 474 P HA 0.214 nan 4.420 nan 0.000 0.282 474 P C -0.764 176.392 177.300 -0.241 0.000 1.262 474 P CA -0.377 62.546 63.100 -0.295 0.000 0.773 474 P CB 1.063 32.547 31.700 -0.360 0.000 0.879 475 A N 3.685 126.382 122.820 -0.204 0.000 2.445 475 A HA 0.111 4.432 4.320 0.001 0.000 0.242 475 A C 0.707 178.186 177.584 -0.176 0.000 1.075 475 A CA -0.139 51.780 52.037 -0.197 0.000 0.777 475 A CB -0.712 18.196 19.000 -0.153 0.000 1.013 475 A HN 0.694 nan 8.150 nan 0.000 0.493 476 E N -0.508 119.583 120.200 -0.182 0.000 2.476 476 E HA -0.179 4.171 4.350 0.001 0.000 0.251 476 E C -0.524 176.003 176.600 -0.122 0.000 1.130 476 E CA 0.600 56.917 56.400 -0.139 0.000 0.736 476 E CB -1.014 28.625 29.700 -0.102 0.000 1.298 476 E HN 0.554 nan 8.360 nan 0.000 0.400 477 R N 0.398 120.814 120.500 -0.139 0.000 2.686 477 R HA 0.377 4.717 4.340 0.001 0.000 0.283 477 R C -0.347 175.908 176.300 -0.075 0.000 0.978 477 R CA -1.122 54.913 56.100 -0.109 0.000 0.897 477 R CB 1.077 31.293 30.300 -0.141 0.000 1.192 477 R HN -0.049 nan 8.270 nan 0.000 0.457 478 N N 2.209 120.891 118.700 -0.030 0.000 2.488 478 N HA 0.354 5.094 4.740 0.001 0.000 0.274 478 N C -0.028 175.505 175.510 0.039 0.000 1.111 478 N CA -0.147 52.919 53.050 0.026 0.000 0.974 478 N CB 0.710 39.220 38.487 0.038 0.000 1.089 478 N HN 0.476 nan 8.380 nan 0.000 0.465 479 I N -2.089 118.545 120.570 0.107 0.000 2.785 479 I HA 0.629 4.799 4.170 0.001 0.000 0.302 479 I C -0.607 175.626 176.117 0.194 0.000 1.069 479 I CA -0.853 60.515 61.300 0.113 0.000 1.045 479 I CB 2.479 40.538 38.000 0.100 0.000 1.236 479 I HN 0.205 nan 8.210 nan 0.000 0.429 480 E N 4.256 124.547 120.200 0.153 0.000 2.234 480 E HA 0.656 5.006 4.350 0.001 0.000 0.266 480 E C -1.636 175.055 176.600 0.152 0.000 0.877 480 E CA -0.612 55.895 56.400 0.177 0.000 0.758 480 E CB 2.678 32.524 29.700 0.243 0.000 1.170 480 E HN 0.611 nan 8.360 nan 0.000 0.415 481 F N -0.246 119.710 119.950 0.009 0.000 2.668 481 F HA 0.674 5.202 4.527 0.000 0.000 0.309 481 F C -1.476 174.438 175.800 0.189 0.000 1.117 481 F CA -1.045 56.928 58.000 -0.045 0.000 0.951 481 F CB 1.747 40.672 39.000 -0.126 0.000 1.323 481 F HN 0.144 nan 8.300 nan 0.000 0.451 482 K N 1.674 122.347 120.400 0.455 0.000 2.498 482 K HA 0.792 5.112 4.320 0.001 0.000 0.254 482 K C -1.270 175.655 176.600 0.542 0.000 0.933 482 K CA -0.955 55.567 56.287 0.391 0.000 0.806 482 K CB 2.479 35.266 32.500 0.479 0.000 1.301 482 K HN 1.062 nan 8.250 nan 0.000 0.432 483 A N 2.514 125.531 122.820 0.328 0.000 2.286 483 A HA 0.776 5.096 4.320 0.001 0.000 0.286 483 A C -0.877 176.875 177.584 0.281 0.000 1.097 483 A CA -0.328 51.877 52.037 0.281 0.000 0.821 483 A CB 0.015 19.163 19.000 0.247 0.000 1.076 483 A HN 0.629 nan 8.150 nan 0.000 0.490 484 F N -1.080 118.920 119.950 0.083 0.000 2.678 484 F HA 0.725 5.252 4.527 0.000 0.000 0.308 484 F C -1.306 174.510 175.800 0.028 0.000 1.118 484 F CA -1.211 56.744 58.000 -0.075 0.000 0.959 484 F CB 0.855 39.255 39.000 -0.999 0.000 1.305 484 F HN 0.403 nan 8.300 nan 0.000 0.443 485 I N 2.545 123.213 120.570 0.163 0.000 2.428 485 I HA 0.439 4.609 4.170 0.001 0.000 0.296 485 I C -0.619 175.498 176.117 -0.000 0.000 0.985 485 I CA -0.746 60.492 61.300 -0.103 0.000 1.260 485 I CB 1.954 39.823 38.000 -0.218 0.000 1.389 485 I HN 0.661 nan 8.210 nan 0.000 0.484 486 K N 4.561 124.938 120.400 -0.039 0.000 2.413 486 K HA 0.391 4.712 4.320 0.001 0.000 0.257 486 K C -0.307 176.286 176.600 -0.012 0.000 0.946 486 K CA -0.505 55.788 56.287 0.010 0.000 0.823 486 K CB 1.292 33.786 32.500 -0.011 0.000 1.109 486 K HN 0.727 nan 8.250 nan 0.000 0.427 487 S N 2.502 118.193 115.700 -0.014 0.000 2.596 487 S HA 0.052 4.523 4.470 0.001 0.000 0.260 487 S C 1.139 175.740 174.600 0.002 0.000 1.336 487 S CA -0.504 57.687 58.200 -0.016 0.000 0.993 487 S CB 1.143 64.335 63.200 -0.013 0.000 0.923 487 S HN 0.803 nan 8.310 nan 0.000 0.567 488 K N 0.663 121.065 120.400 0.003 0.000 2.218 488 K HA -0.197 4.124 4.320 0.001 0.000 0.205 488 K C 1.073 177.683 176.600 0.016 0.000 1.046 488 K CA 1.804 58.100 56.287 0.015 0.000 0.933 488 K CB -0.416 32.092 32.500 0.012 0.000 0.728 488 K HN 0.835 nan 8.250 nan 0.000 0.454 489 D N -1.410 118.995 120.400 0.008 0.000 2.349 489 D HA 0.006 4.646 4.640 0.001 0.000 0.224 489 D C 1.003 177.304 176.300 0.003 0.000 1.029 489 D CA 0.862 54.865 54.000 0.006 0.000 0.879 489 D CB 0.152 40.954 40.800 0.003 0.000 0.906 489 D HN 0.335 nan 8.370 nan 0.000 0.528 490 G N 0.155 108.955 108.800 0.001 0.000 2.141 490 G HA2 -0.225 3.735 3.960 0.001 0.000 0.231 490 G HA3 -0.225 3.735 3.960 0.001 0.000 0.231 490 G C 0.338 175.223 174.900 -0.026 0.000 0.984 490 G CA 0.424 45.516 45.100 -0.012 0.000 0.660 490 G HN 0.795 nan 8.290 nan 0.000 0.525 491 T N -1.857 112.687 114.554 -0.017 0.000 2.895 491 T HA 0.681 5.032 4.350 0.001 0.000 0.283 491 T C 0.293 174.983 174.700 -0.018 0.000 1.014 491 T CA -0.389 61.698 62.100 -0.021 0.000 1.037 491 T CB 2.533 71.394 68.868 -0.012 0.000 1.006 491 T HN 0.846 nan 8.240 nan 0.000 0.468 492 V N 3.745 123.638 119.914 -0.036 0.000 2.485 492 V HA 0.151 4.271 4.120 0.001 0.000 0.287 492 V C 1.680 177.764 176.094 -0.016 0.000 1.022 492 V CA -0.072 62.198 62.300 -0.049 0.000 1.067 492 V CB 0.312 32.013 31.823 -0.203 0.000 0.967 492 V HN 1.068 nan 8.190 nan 0.000 0.479 493 K N 3.492 123.895 120.400 0.005 0.000 2.128 493 K HA 0.072 4.392 4.320 0.001 0.000 0.202 493 K C 0.673 177.318 176.600 0.074 0.000 1.050 493 K CA 1.124 57.425 56.287 0.023 0.000 0.966 493 K CB 0.380 32.877 32.500 -0.005 0.000 0.759 493 K HN 0.861 nan 8.250 nan 0.000 0.454 494 S N -2.153 113.610 115.700 0.104 0.000 2.636 494 S HA 0.435 4.905 4.470 0.001 0.000 0.268 494 S C -1.746 173.005 174.600 0.250 0.000 1.159 494 S CA -1.197 57.154 58.200 0.251 0.000 0.815 494 S CB 0.544 63.974 63.200 0.384 0.000 1.130 494 S HN 0.272 nan 8.310 nan 0.000 0.471 495 W N 0.763 122.207 121.300 0.240 0.000 2.882 495 W HA 0.625 5.285 4.660 0.001 0.000 0.345 495 W C -0.026 176.112 176.519 -0.634 0.000 1.125 495 W CA -0.598 56.727 57.345 -0.034 0.000 1.167 495 W CB 1.593 31.009 29.460 -0.074 0.000 1.431 495 W HN 0.915 nan 8.180 nan 0.000 0.543 496 Q N 0.915 120.331 119.800 -0.641 0.000 2.337 496 Q HA 0.028 4.368 4.340 0.001 0.000 0.270 496 Q C 1.399 177.098 176.000 -0.501 0.000 1.002 496 Q CA 0.998 56.147 55.803 -1.091 0.000 0.888 496 Q CB 1.379 29.777 28.738 -0.566 0.000 1.222 496 Q HN 0.720 nan 8.270 nan 0.000 0.400 497 T N 1.973 116.233 114.554 -0.489 0.000 2.652 497 T HA -0.092 4.258 4.350 0.001 0.000 0.267 497 T C 0.851 175.443 174.700 -0.181 0.000 1.039 497 T CA 1.054 63.013 62.100 -0.236 0.000 1.153 497 T CB -0.075 68.703 68.868 -0.150 0.000 0.863 497 T HN 0.517 nan 8.240 nan 0.000 0.428 498 I N 1.536 122.002 120.570 -0.174 0.000 2.412 498 I HA 0.311 4.481 4.170 0.001 0.000 0.296 498 I C 0.090 176.114 176.117 -0.154 0.000 0.987 498 I CA -0.950 60.265 61.300 -0.141 0.000 1.180 498 I CB 1.937 39.873 38.000 -0.105 0.000 1.340 498 I HN 0.214 nan 8.210 nan 0.000 0.455 499 Q N 5.502 125.218 119.800 -0.141 0.000 2.286 499 Q HA 0.085 4.426 4.340 0.001 0.000 0.267 499 Q C -0.732 175.157 176.000 -0.185 0.000 1.028 499 Q CA -0.431 55.296 55.803 -0.128 0.000 0.901 499 Q CB 0.718 29.407 28.738 -0.082 0.000 1.183 499 Q HN 0.425 nan 8.270 nan 0.000 0.392 500 Q N 1.488 121.059 119.800 -0.382 0.000 2.312 500 Q HA 0.392 4.733 4.340 0.001 0.000 0.236 500 Q C -0.552 175.157 176.000 -0.484 0.000 0.965 500 Q CA -0.141 55.310 55.803 -0.586 0.000 0.894 500 Q CB 1.826 29.811 28.738 -1.256 0.000 1.225 500 Q HN 0.801 nan 8.270 nan 0.000 0.478 501 S N -0.678 114.900 115.700 -0.203 0.000 2.607 501 S HA 0.670 5.140 4.470 0.001 0.000 0.273 501 S C -1.736 173.061 174.600 0.330 0.000 1.148 501 S CA -0.882 57.368 58.200 0.082 0.000 0.833 501 S CB 1.650 64.910 63.200 0.099 0.000 1.130 501 S HN 0.593 nan 8.310 nan 0.000 0.470 502 W N 2.086 123.507 121.300 0.203 0.000 2.664 502 W HA 0.467 5.127 4.660 0.000 0.000 0.314 502 W C -1.706 174.880 176.519 0.112 0.000 1.010 502 W CA -1.300 56.177 57.345 0.220 0.000 1.306 502 W CB 0.703 30.305 29.460 0.237 0.000 1.254 502 W HN 0.905 nan 8.180 nan 0.000 0.404 503 N N 6.425 125.340 118.700 0.359 0.000 2.706 503 N HA 0.366 5.106 4.740 0.001 0.000 0.240 503 N C -2.257 173.314 175.510 0.102 0.000 1.039 503 N CA -0.928 52.222 53.050 0.167 0.000 0.888 503 N CB 1.997 40.564 38.487 0.133 0.000 1.128 503 N HN 0.062 nan 8.380 nan 0.000 0.512 504 P HA 0.331 nan 4.420 nan 0.000 0.317 504 P C -0.459 176.671 177.300 -0.282 0.000 1.301 504 P CA -0.535 62.526 63.100 -0.065 0.000 0.799 504 P CB 1.106 32.754 31.700 -0.087 0.000 1.344 505 V N 2.869 122.551 119.914 -0.388 0.000 2.521 505 V HA 0.139 4.259 4.120 0.001 0.000 0.286 505 V C -1.692 174.029 176.094 -0.621 0.000 1.034 505 V CA -0.994 60.832 62.300 -0.789 0.000 1.045 505 V CB 0.148 31.656 31.823 -0.526 0.000 0.974 505 V HN 0.591 nan 8.190 nan 0.000 0.480 506 P HA 0.033 nan 4.420 nan 0.000 0.272 506 P C 0.541 177.673 177.300 -0.280 0.000 1.223 506 P CA -0.338 62.535 63.100 -0.378 0.000 0.784 506 P CB 1.098 32.625 31.700 -0.288 0.000 0.923 507 L N 0.987 122.107 121.223 -0.172 0.000 2.217 507 L HA 0.053 4.393 4.340 0.001 0.000 0.211 507 L C 0.961 177.771 176.870 -0.101 0.000 1.107 507 L CA 1.793 56.557 54.840 -0.127 0.000 0.783 507 L CB -1.433 40.575 42.059 -0.085 0.000 0.919 507 L HN 0.369 nan 8.230 nan 0.000 0.442 508 K N -0.522 119.825 120.400 -0.087 0.000 2.130 508 K HA 0.249 4.569 4.320 0.001 0.000 0.268 508 K C -0.179 176.391 176.600 -0.050 0.000 0.983 508 K CA -0.202 56.054 56.287 -0.052 0.000 0.893 508 K CB 1.028 33.512 32.500 -0.027 0.000 1.066 508 K HN -0.071 nan 8.250 nan 0.000 0.450 509 T N 1.946 116.485 114.554 -0.025 0.000 2.928 509 T HA 0.190 4.540 4.350 0.001 0.000 0.305 509 T C 0.269 174.998 174.700 0.048 0.000 1.035 509 T CA 0.217 62.319 62.100 0.003 0.000 1.145 509 T CB 0.587 69.460 68.868 0.007 0.000 0.963 509 T HN 0.690 nan 8.240 nan 0.000 0.545 510 T N 0.670 115.292 114.554 0.114 0.000 2.659 510 T HA 0.605 4.955 4.350 0.001 0.000 0.289 510 T C -1.621 173.238 174.700 0.264 0.000 1.480 510 T CA -0.149 62.054 62.100 0.171 0.000 1.039 510 T CB 0.720 69.706 68.868 0.197 0.000 1.886 510 T HN 0.805 nan 8.240 nan 0.000 0.444 511 S N 0.563 116.434 115.700 0.284 0.000 2.556 511 S HA 0.606 5.077 4.470 0.001 0.000 0.271 511 S C -1.706 172.887 174.600 -0.013 0.000 1.135 511 S CA -0.739 57.581 58.200 0.200 0.000 0.858 511 S CB 1.613 64.868 63.200 0.091 0.000 1.114 511 S HN 0.881 nan 8.310 nan 0.000 0.468 512 H N 1.185 120.036 119.070 -0.366 0.000 2.539 512 H HA 0.632 5.188 4.556 0.000 0.000 0.332 512 H C -1.161 174.033 175.328 -0.224 0.000 1.031 512 H CA 0.143 55.819 56.048 -0.620 0.000 1.206 512 H CB 1.547 30.610 29.762 -1.166 0.000 1.446 512 H HN 0.837 nan 8.280 nan 0.000 0.496 513 T N 3.307 117.761 114.554 -0.166 0.000 2.863 513 T HA 0.615 4.965 4.350 0.001 0.000 0.285 513 T C -1.119 173.585 174.700 0.006 0.000 1.009 513 T CA -0.466 61.639 62.100 0.007 0.000 0.989 513 T CB 0.537 69.396 68.868 -0.014 0.000 1.004 513 T HN 0.728 nan 8.240 nan 0.000 0.455 514 S N 2.615 118.380 115.700 0.108 0.000 2.570 514 S HA 0.713 5.184 4.470 0.001 0.000 0.270 514 S C -0.860 173.811 174.600 0.118 0.000 1.149 514 S CA -0.922 57.329 58.200 0.086 0.000 0.837 514 S CB 1.553 64.817 63.200 0.108 0.000 1.124 514 S HN 0.645 nan 8.310 nan 0.000 0.465 515 S N 1.293 117.053 115.700 0.100 0.000 2.646 515 S HA 0.459 4.930 4.470 0.001 0.000 0.276 515 S C -0.109 174.601 174.600 0.184 0.000 1.222 515 S CA -0.753 57.539 58.200 0.153 0.000 1.014 515 S CB 0.433 63.706 63.200 0.121 0.000 0.991 515 S HN 0.648 nan 8.310 nan 0.000 0.533 516 W N 0.000 121.338 121.300 0.063 0.000 2.388 516 W HA 0.000 4.660 4.660 0.001 0.000 0.303 516 W CA 0.000 57.381 57.345 0.059 0.000 1.226 516 W CB 0.000 29.491 29.460 0.052 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535