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 1j0y_1_B 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 2 V N 2.336 122.191 119.914 -0.098 0.000 2.694 2 V HA 0.169 4.282 4.120 -0.012 0.000 0.306 2 V C 0.634 176.740 176.094 0.019 0.000 1.054 2 V CA 1.157 63.432 62.300 -0.041 0.000 1.161 2 V CB 0.060 31.735 31.823 -0.247 0.000 0.916 2 V HN 1.030 nan 8.190 nan 0.000 0.490 3 N N 3.219 121.957 118.700 0.064 0.000 2.776 3 N HA -0.193 4.540 4.740 -0.012 0.000 0.249 3 N C 1.004 176.589 175.510 0.124 0.000 1.111 3 N CA 1.544 54.645 53.050 0.086 0.000 0.711 3 N CB -1.443 37.082 38.487 0.064 0.000 1.065 3 N HN 1.527 nan 8.380 nan 0.000 0.556 4 G N -0.945 107.953 108.800 0.162 0.000 2.162 4 G HA2 -0.403 3.550 3.960 -0.012 0.000 0.260 4 G HA3 -0.403 3.550 3.960 -0.012 0.000 0.260 4 G C 0.258 175.237 174.900 0.131 0.000 0.976 4 G CA 1.330 46.550 45.100 0.201 0.000 0.655 4 G HN 0.892 nan 8.290 nan 0.000 0.533 5 K N -0.118 120.338 120.400 0.095 0.000 2.362 5 K HA 0.753 5.065 4.320 -0.012 0.000 0.245 5 K C 0.927 177.551 176.600 0.041 0.000 1.040 5 K CA -0.329 55.999 56.287 0.068 0.000 0.961 5 K CB 0.901 33.429 32.500 0.047 0.000 1.252 5 K HN 0.490 nan 8.250 nan 0.000 0.503 6 G N -0.222 108.590 108.800 0.020 0.000 2.938 6 G HA2 0.412 4.364 3.960 -0.012 0.000 0.258 6 G HA3 0.412 4.364 3.960 -0.012 0.000 0.258 6 G C -0.315 174.576 174.900 -0.016 0.000 1.356 6 G CA -1.271 43.821 45.100 -0.014 0.000 1.052 6 G HN 0.793 nan 8.290 nan 0.000 0.550 7 M N -0.010 119.561 119.600 -0.048 0.000 2.226 7 M HA 0.307 4.780 4.480 -0.012 0.000 0.324 7 M C 0.091 176.410 176.300 0.033 0.000 1.112 7 M CA -0.556 54.741 55.300 -0.004 0.000 1.176 7 M CB 0.477 32.997 32.600 -0.133 0.000 1.430 7 M HN 0.389 nan 8.290 nan 0.000 0.462 8 N N 3.060 121.827 118.700 0.112 0.000 2.468 8 N HA 0.121 4.854 4.740 -0.012 0.000 0.265 8 N C -1.793 173.782 175.510 0.108 0.000 1.199 8 N CA -1.341 51.780 53.050 0.118 0.000 0.928 8 N CB 0.845 39.441 38.487 0.182 0.000 1.059 8 N HN 0.519 nan 8.380 nan 0.000 0.467 9 P HA -0.044 nan 4.420 nan 0.000 0.226 9 P C -0.192 177.127 177.300 0.033 0.000 1.153 9 P CA 0.967 64.083 63.100 0.026 0.000 0.777 9 P CB 0.474 32.176 31.700 0.003 0.000 0.794 10 D N -1.631 118.800 120.400 0.052 0.000 2.340 10 D HA -0.011 4.622 4.640 -0.012 0.000 0.217 10 D C 0.546 176.856 176.300 0.016 0.000 1.081 10 D CA -0.401 53.608 54.000 0.014 0.000 0.842 10 D CB -0.685 40.121 40.800 0.010 0.000 0.934 10 D HN 0.216 nan 8.370 nan 0.000 0.511 11 Y N 2.688 122.990 120.300 0.003 0.000 2.805 11 Y HA -0.062 4.478 4.550 -0.017 0.000 0.331 11 Y C 0.082 175.946 175.900 -0.060 0.000 1.241 11 Y CA 0.349 58.469 58.100 0.032 0.000 1.546 11 Y CB 0.278 38.812 38.460 0.123 0.000 1.248 11 Y HN -0.340 nan 8.280 nan 0.000 0.559 12 K N 4.965 124.720 120.400 -1.076 0.000 2.469 12 K HA 0.722 5.035 4.320 -0.012 0.000 0.254 12 K C -1.379 174.436 176.600 -1.308 0.000 0.939 12 K CA -0.790 54.892 56.287 -1.008 0.000 0.812 12 K CB 2.066 34.101 32.500 -0.775 0.000 1.301 12 K HN 0.637 nan 8.250 nan 0.000 0.433 13 A N 2.519 124.851 122.820 -0.814 0.000 2.304 13 A HA 0.752 5.064 4.320 -0.012 0.000 0.323 13 A C -1.348 176.089 177.584 -0.246 0.000 1.195 13 A CA -0.506 51.314 52.037 -0.361 0.000 0.826 13 A CB 0.374 19.400 19.000 0.043 0.000 1.184 13 A HN 0.607 nan 8.150 nan 0.000 0.496 14 Y N 0.806 121.302 120.300 0.325 0.000 2.562 14 Y HA 0.640 5.182 4.550 -0.013 0.000 0.343 14 Y C -0.297 175.766 175.900 0.271 0.000 1.025 14 Y CA -1.131 57.158 58.100 0.315 0.000 1.082 14 Y CB 1.950 40.498 38.460 0.148 0.000 1.264 14 Y HN 0.589 nan 8.280 nan 0.000 0.478 15 L N 2.817 124.137 121.223 0.162 0.000 2.322 15 L HA 0.579 4.912 4.340 -0.012 0.000 0.281 15 L C -0.793 176.048 176.870 -0.047 0.000 1.014 15 L CA -0.997 53.712 54.840 -0.220 0.000 0.815 15 L CB 1.478 43.056 42.059 -0.802 0.000 1.247 15 L HN 0.722 nan 8.230 nan 0.000 0.421 16 M N 4.644 124.217 119.600 -0.045 0.000 2.185 16 M HA 0.619 5.091 4.480 -0.012 0.000 0.357 16 M C -0.010 176.305 176.300 0.025 0.000 1.260 16 M CA 0.076 55.365 55.300 -0.019 0.000 1.124 16 M CB 0.911 33.490 32.600 -0.036 0.000 1.600 16 M HN 0.748 nan 8.290 nan 0.000 0.467 17 A N 6.608 129.431 122.820 0.005 0.000 2.346 17 A HA 0.659 4.971 4.320 -0.012 0.000 0.252 17 A C -2.453 175.096 177.584 -0.058 0.000 1.089 17 A CA -1.217 50.809 52.037 -0.018 0.000 0.797 17 A CB -0.807 18.194 19.000 0.002 0.000 1.047 17 A HN 0.683 nan 8.150 nan 0.000 0.494 18 P HA 0.110 nan 4.420 nan 0.000 0.271 18 P C 0.599 177.896 177.300 -0.005 0.000 1.244 18 P CA -0.207 62.852 63.100 -0.068 0.000 0.793 18 P CB 0.385 31.998 31.700 -0.146 0.000 0.984 19 L N -0.878 120.372 121.223 0.044 0.000 2.307 19 L HA 0.036 4.369 4.340 -0.012 0.000 0.211 19 L C 0.960 177.891 176.870 0.101 0.000 1.099 19 L CA 0.984 55.899 54.840 0.125 0.000 0.816 19 L CB -0.368 41.757 42.059 0.110 0.000 0.952 19 L HN 0.326 nan 8.230 nan 0.000 0.455 20 K N 0.954 121.365 120.400 0.019 0.000 2.154 20 K HA 0.238 4.550 4.320 -0.012 0.000 0.264 20 K C -0.187 176.390 176.600 -0.037 0.000 1.008 20 K CA -0.578 55.696 56.287 -0.022 0.000 0.937 20 K CB 0.939 33.414 32.500 -0.041 0.000 1.002 20 K HN -0.057 nan 8.250 nan 0.000 0.469 21 K N 1.581 121.934 120.400 -0.078 0.000 2.414 21 K HA 0.017 4.330 4.320 -0.012 0.000 0.272 21 K C 1.382 177.911 176.600 -0.118 0.000 0.993 21 K CA -0.407 55.817 56.287 -0.105 0.000 0.964 21 K CB 0.387 32.695 32.500 -0.320 0.000 0.925 21 K HN 0.424 nan 8.250 nan 0.000 0.487 22 I N 3.260 123.749 120.570 -0.135 0.000 2.151 22 I HA -0.195 3.968 4.170 -0.012 0.000 0.243 22 I C -0.831 174.984 176.117 -0.504 0.000 1.080 22 I CA 1.503 62.495 61.300 -0.513 0.000 1.339 22 I CB -1.981 35.337 38.000 -1.138 0.000 1.039 22 I HN 0.531 nan 8.210 nan 0.000 0.409 23 P HA -0.134 nan 4.420 nan 0.000 0.222 23 P C 1.283 178.478 177.300 -0.175 0.000 1.147 23 P CA 1.213 64.117 63.100 -0.327 0.000 0.790 23 P CB -0.045 31.559 31.700 -0.159 0.000 0.780 24 E N -1.304 118.809 120.200 -0.145 0.000 2.435 24 E HA -0.021 4.322 4.350 -0.012 0.000 0.195 24 E C 1.374 177.927 176.600 -0.079 0.000 1.029 24 E CA 0.501 56.845 56.400 -0.093 0.000 0.865 24 E CB -0.012 29.638 29.700 -0.083 0.000 0.833 24 E HN 0.145 nan 8.360 nan 0.000 0.510 25 V N -0.612 119.241 119.914 -0.103 0.000 3.048 25 V HA 0.091 4.204 4.120 -0.012 0.000 0.241 25 V C 0.955 177.033 176.094 -0.027 0.000 1.129 25 V CA 0.944 63.216 62.300 -0.047 0.000 1.128 25 V CB 1.239 33.035 31.823 -0.045 0.000 0.849 25 V HN 0.136 nan 8.190 nan 0.000 0.475 26 T N -0.262 114.237 114.554 -0.092 0.000 2.646 26 T HA 0.359 4.701 4.350 -0.012 0.000 0.297 26 T C -1.788 172.826 174.700 -0.144 0.000 1.363 26 T CA -0.080 61.987 62.100 -0.054 0.000 1.056 26 T CB 1.244 70.143 68.868 0.053 0.000 1.779 26 T HN 0.473 nan 8.240 nan 0.000 0.459 27 N N -0.807 117.843 118.700 -0.083 0.000 2.432 27 N HA 0.408 5.141 4.740 -0.012 0.000 0.292 27 N C 0.411 175.890 175.510 -0.051 0.000 1.193 27 N CA -0.864 52.121 53.050 -0.108 0.000 0.878 27 N CB 0.446 38.942 38.487 0.016 0.000 1.252 27 N HN 0.782 nan 8.380 nan 0.000 0.520 28 W N -0.433 120.928 121.300 0.102 0.000 2.363 28 W HA -0.061 4.592 4.660 -0.013 0.000 0.296 28 W C 1.443 178.062 176.519 0.167 0.000 1.212 28 W CA 0.698 58.131 57.345 0.146 0.000 1.260 28 W CB -0.032 29.482 29.460 0.090 0.000 1.131 28 W HN 0.619 nan 8.180 nan 0.000 0.530 29 E N -0.666 119.723 120.200 0.316 0.000 2.107 29 E HA -0.123 4.220 4.350 -0.012 0.000 0.191 29 E C 2.041 178.742 176.600 0.168 0.000 0.982 29 E CA 1.864 58.385 56.400 0.202 0.000 0.809 29 E CB -0.929 28.855 29.700 0.141 0.000 0.756 29 E HN 0.082 nan 8.360 nan 0.000 0.459 30 T N 0.803 115.461 114.554 0.174 0.000 2.812 30 T HA -0.094 4.249 4.350 -0.012 0.000 0.264 30 T C 1.490 176.323 174.700 0.223 0.000 1.042 30 T CA 0.902 63.097 62.100 0.159 0.000 1.140 30 T CB -0.432 68.520 68.868 0.141 0.000 0.870 30 T HN 0.157 nan 8.240 nan 0.000 0.445 31 F N 2.421 122.433 119.950 0.104 0.000 2.120 31 F HA -0.131 4.389 4.527 -0.011 0.000 0.300 31 F C 2.106 177.980 175.800 0.124 0.000 1.095 31 F CA 1.379 59.452 58.000 0.121 0.000 1.249 31 F CB -0.454 38.572 39.000 0.043 0.000 0.995 31 F HN 0.207 nan 8.300 nan 0.000 0.480 32 E N -0.178 120.010 120.200 -0.021 0.000 2.110 32 E HA -0.213 4.130 4.350 -0.012 0.000 0.193 32 E C 1.923 178.472 176.600 -0.084 0.000 0.988 32 E CA 1.186 57.498 56.400 -0.147 0.000 0.804 32 E CB -0.275 29.420 29.700 -0.009 0.000 0.745 32 E HN 0.445 nan 8.360 nan 0.000 0.458 33 N N 1.017 119.723 118.700 0.011 0.000 2.270 33 N HA -0.119 4.613 4.740 -0.012 0.000 0.181 33 N C 1.200 176.757 175.510 0.077 0.000 1.016 33 N CA 0.930 54.005 53.050 0.043 0.000 0.870 33 N CB -0.103 38.415 38.487 0.052 0.000 0.979 33 N HN 0.154 nan 8.380 nan 0.000 0.431 34 D N 0.962 121.408 120.400 0.076 0.000 2.144 34 D HA -0.031 4.602 4.640 -0.012 0.000 0.200 34 D C 2.158 178.486 176.300 0.046 0.000 0.978 34 D CA 0.398 54.469 54.000 0.118 0.000 0.833 34 D CB -0.160 40.739 40.800 0.164 0.000 0.961 34 D HN 0.233 nan 8.370 nan 0.000 0.470 35 L N 0.284 121.444 121.223 -0.105 0.000 2.093 35 L HA -0.093 4.240 4.340 -0.012 0.000 0.208 35 L C 2.529 179.369 176.870 -0.050 0.000 1.085 35 L CA 0.966 55.712 54.840 -0.157 0.000 0.755 35 L CB -0.203 41.648 42.059 -0.346 0.000 0.904 35 L HN -0.064 nan 8.230 nan 0.000 0.435 36 R N -0.804 119.698 120.500 0.003 0.000 2.092 36 R HA -0.194 4.139 4.340 -0.012 0.000 0.231 36 R C 2.191 178.583 176.300 0.154 0.000 1.119 36 R CA 1.642 57.777 56.100 0.059 0.000 0.970 36 R CB -0.416 29.923 30.300 0.065 0.000 0.864 36 R HN 0.541 nan 8.270 nan 0.000 0.440 37 W N 1.326 122.614 121.300 -0.020 0.000 2.388 37 W HA -0.154 4.500 4.660 -0.009 0.000 0.294 37 W C 1.782 178.323 176.519 0.036 0.000 1.212 37 W CA 1.173 58.521 57.345 0.004 0.000 1.271 37 W CB -0.056 29.398 29.460 -0.011 0.000 1.126 37 W HN 0.132 nan 8.180 nan 0.000 0.535 38 A N 1.000 123.768 122.820 -0.087 0.000 1.902 38 A HA -0.257 4.056 4.320 -0.012 0.000 0.217 38 A C 2.011 179.628 177.584 0.054 0.000 1.181 38 A CA 1.999 53.961 52.037 -0.124 0.000 0.623 38 A CB -0.980 17.900 19.000 -0.199 0.000 0.818 38 A HN 0.374 nan 8.150 nan 0.000 0.443 39 K N -0.458 119.959 120.400 0.028 0.000 2.147 39 K HA -0.194 4.119 4.320 -0.012 0.000 0.205 39 K C 2.174 178.777 176.600 0.005 0.000 1.049 39 K CA 1.571 57.888 56.287 0.050 0.000 0.936 39 K CB -0.152 32.362 32.500 0.024 0.000 0.722 39 K HN 0.623 nan 8.250 nan 0.000 0.446 40 Q N 0.152 119.924 119.800 -0.047 0.000 2.364 40 Q HA -0.060 4.273 4.340 -0.012 0.000 0.207 40 Q C 0.566 176.455 176.000 -0.185 0.000 0.970 40 Q CA 0.957 56.714 55.803 -0.077 0.000 0.888 40 Q CB 0.233 28.970 28.738 -0.002 0.000 0.951 40 Q HN 0.317 nan 8.270 nan 0.000 0.469 41 N N -0.974 117.574 118.700 -0.254 0.000 2.251 41 N HA 0.105 4.838 4.740 -0.012 0.000 0.217 41 N C 0.192 175.612 175.510 -0.150 0.000 1.124 41 N CA 0.751 53.655 53.050 -0.243 0.000 0.843 41 N CB 1.428 39.707 38.487 -0.345 0.000 1.024 41 N HN 0.399 nan 8.380 nan 0.000 0.501 42 G N 0.738 109.480 108.800 -0.096 0.000 2.176 42 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.232 42 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.232 42 G C -0.140 174.713 174.900 -0.078 0.000 0.986 42 G CA -0.480 44.560 45.100 -0.100 0.000 0.643 42 G HN 0.231 nan 8.290 nan 0.000 0.522 43 F N 0.173 120.155 119.950 0.053 0.000 2.427 43 F HA 0.557 5.077 4.527 -0.011 0.000 0.352 43 F C 1.343 177.192 175.800 0.082 0.000 1.100 43 F CA -0.374 57.662 58.000 0.060 0.000 1.191 43 F CB 0.781 39.777 39.000 -0.007 0.000 1.128 43 F HN 0.081 nan 8.300 nan 0.000 0.533 44 Y N 2.758 123.152 120.300 0.157 0.000 2.301 44 Y HA 0.475 5.020 4.550 -0.008 0.000 0.295 44 Y C 0.667 176.699 175.900 0.219 0.000 1.119 44 Y CA 0.715 58.891 58.100 0.127 0.000 1.162 44 Y CB 0.135 38.620 38.460 0.041 0.000 1.046 44 Y HN 0.495 nan 8.280 nan 0.000 0.538 45 A N -0.066 122.976 122.820 0.370 0.000 2.594 45 A HA 0.546 4.859 4.320 -0.012 0.000 0.291 45 A C -1.863 175.871 177.584 0.250 0.000 1.105 45 A CA -0.683 51.488 52.037 0.223 0.000 0.694 45 A CB 0.759 19.907 19.000 0.247 0.000 1.291 45 A HN 0.209 nan 8.150 nan 0.000 0.410 46 I N 1.562 122.212 120.570 0.134 0.000 2.404 46 I HA 0.576 4.739 4.170 -0.012 0.000 0.293 46 I C 0.256 176.428 176.117 0.092 0.000 0.992 46 I CA -0.192 61.186 61.300 0.130 0.000 1.149 46 I CB 1.812 39.926 38.000 0.191 0.000 1.315 46 I HN 0.829 nan 8.210 nan 0.000 0.446 47 T N 4.700 119.273 114.554 0.031 0.000 2.875 47 T HA 0.604 4.947 4.350 -0.012 0.000 0.284 47 T C -0.653 173.954 174.700 -0.155 0.000 0.995 47 T CA -0.636 61.425 62.100 -0.065 0.000 1.060 47 T CB 1.663 70.502 68.868 -0.048 0.000 0.967 47 T HN 0.458 nan 8.240 nan 0.000 0.476 48 V N 2.255 121.953 119.914 -0.360 0.000 2.851 48 V HA 0.369 4.482 4.120 -0.012 0.000 0.307 48 V C -1.316 174.239 176.094 -0.898 0.000 1.129 48 V CA -0.915 61.008 62.300 -0.628 0.000 0.932 48 V CB 2.102 33.333 31.823 -0.988 0.000 1.024 48 V HN 1.086 nan 8.190 nan 0.000 0.426 49 D N 5.442 125.360 120.400 -0.803 0.000 2.350 49 D HA 0.300 4.933 4.640 -0.012 0.000 0.249 49 D C -0.985 174.631 176.300 -1.140 0.000 1.119 49 D CA 0.585 53.977 54.000 -1.012 0.000 0.886 49 D CB 1.225 41.247 40.800 -1.298 0.000 1.195 49 D HN 0.467 nan 8.370 nan 0.000 0.437 50 F N 1.641 121.164 119.950 -0.712 0.000 2.430 50 F HA 0.232 4.751 4.527 -0.013 0.000 0.362 50 F C -0.233 175.309 175.800 -0.430 0.000 1.103 50 F CA -1.253 56.506 58.000 -0.400 0.000 1.045 50 F CB 0.855 39.760 39.000 -0.158 0.000 1.276 50 F HN 0.242 nan 8.300 nan 0.000 0.444 51 W N 3.492 124.892 121.300 0.167 0.000 2.216 51 W HA 0.028 4.682 4.660 -0.011 0.000 0.326 51 W C 0.902 177.548 176.519 0.211 0.000 1.319 51 W CA -0.507 56.893 57.345 0.093 0.000 1.213 51 W CB 0.427 29.900 29.460 0.023 0.000 1.171 51 W HN 0.631 nan 8.180 nan 0.000 0.557 52 W N 2.497 123.924 121.300 0.211 0.000 2.363 52 W HA -0.095 4.559 4.660 -0.011 0.000 0.296 52 W C 1.894 178.507 176.519 0.157 0.000 1.212 52 W CA 1.902 59.337 57.345 0.149 0.000 1.260 52 W CB -0.981 28.520 29.460 0.068 0.000 1.131 52 W HN 0.487 nan 8.180 nan 0.000 0.530 53 G N -0.193 108.774 108.800 0.278 0.000 2.470 53 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.220 53 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.220 53 G C 1.190 176.160 174.900 0.116 0.000 1.121 53 G CA 1.320 46.462 45.100 0.070 0.000 0.766 53 G HN 0.221 nan 8.290 nan 0.000 0.553 54 D N 0.008 120.539 120.400 0.218 0.000 2.259 54 D HA 0.074 4.706 4.640 -0.012 0.000 0.216 54 D C 2.653 179.051 176.300 0.163 0.000 0.961 54 D CA 0.375 54.480 54.000 0.174 0.000 0.878 54 D CB -0.121 40.810 40.800 0.220 0.000 1.009 54 D HN 0.290 nan 8.370 nan 0.000 0.490 55 M N -0.095 119.642 119.600 0.228 0.000 2.419 55 M HA 0.011 4.484 4.480 -0.012 0.000 0.264 55 M C 0.785 177.206 176.300 0.202 0.000 1.082 55 M CA 0.975 56.358 55.300 0.139 0.000 1.119 55 M CB 0.332 33.058 32.600 0.210 0.000 1.398 55 M HN -0.157 nan 8.290 nan 0.000 0.453 56 E N 0.496 120.893 120.200 0.328 0.000 4.230 56 E HA 0.069 4.411 4.350 -0.012 0.000 0.218 56 E C 0.700 177.488 176.600 0.314 0.000 1.140 56 E CA -0.076 56.510 56.400 0.310 0.000 1.405 56 E CB 0.595 30.663 29.700 0.612 0.000 1.193 56 E HN 0.175 nan 8.360 nan 0.000 0.423 57 K N 0.437 120.947 120.400 0.183 0.000 2.031 57 K HA -0.051 4.261 4.320 -0.012 0.000 0.205 57 K C 1.188 177.909 176.600 0.201 0.000 1.049 57 K CA 1.167 57.555 56.287 0.169 0.000 0.939 57 K CB 0.206 32.755 32.500 0.082 0.000 0.717 57 K HN 0.170 nan 8.250 nan 0.000 0.438 58 N N 0.114 118.847 118.700 0.055 0.000 2.381 58 N HA -0.017 4.716 4.740 -0.012 0.000 0.182 58 N C 0.747 176.144 175.510 -0.189 0.000 1.025 58 N CA 1.202 54.234 53.050 -0.029 0.000 0.888 58 N CB 0.542 38.989 38.487 -0.067 0.000 0.965 58 N HN 0.389 nan 8.380 nan 0.000 0.438 59 G N -0.368 108.132 108.800 -0.500 0.000 2.320 59 G HA2 -0.002 3.951 3.960 -0.012 0.000 0.297 59 G HA3 -0.002 3.951 3.960 -0.012 0.000 0.297 59 G C -2.010 171.953 174.900 -1.562 0.000 1.344 59 G CA -0.812 43.560 45.100 -1.213 0.000 0.851 59 G HN -0.020 nan 8.290 nan 0.000 0.567 60 D N 0.694 120.045 120.400 -1.749 0.000 2.450 60 D HA 0.361 4.994 4.640 -0.012 0.000 0.247 60 D C 0.969 176.851 176.300 -0.698 0.000 1.162 60 D CA 0.951 54.187 54.000 -1.272 0.000 0.879 60 D CB 0.499 40.833 40.800 -0.778 0.000 1.163 60 D HN 0.473 nan 8.370 nan 0.000 0.472 61 Q N 1.490 120.886 119.800 -0.673 0.000 2.460 61 Q HA -0.251 4.081 4.340 -0.012 0.000 0.248 61 Q C -0.630 174.918 176.000 -0.754 0.000 0.847 61 Q CA 0.870 56.217 55.803 -0.759 0.000 1.214 61 Q CB -1.908 26.662 28.738 -0.281 0.000 1.523 61 Q HN 0.759 nan 8.270 nan 0.000 0.602 62 Q N 0.166 119.542 119.800 -0.708 0.000 2.730 62 Q HA 0.439 4.772 4.340 -0.012 0.000 0.244 62 Q C -0.290 175.492 176.000 -0.362 0.000 1.176 62 Q CA -0.170 55.388 55.803 -0.408 0.000 1.024 62 Q CB 0.139 28.694 28.738 -0.305 0.000 1.215 62 Q HN 0.146 nan 8.270 nan 0.000 0.542 63 F N 0.749 120.664 119.950 -0.059 0.000 2.380 63 F HA 0.245 4.766 4.527 -0.011 0.000 0.325 63 F C 0.717 176.351 175.800 -0.276 0.000 1.136 63 F CA -0.471 57.397 58.000 -0.220 0.000 1.171 63 F CB 0.848 39.694 39.000 -0.258 0.000 1.230 63 F HN 0.237 nan 8.300 nan 0.000 0.554 64 D N 1.217 121.459 120.400 -0.263 0.000 2.375 64 D HA 0.235 4.868 4.640 -0.012 0.000 0.241 64 D C -0.804 175.328 176.300 -0.281 0.000 1.361 64 D CA -0.357 53.545 54.000 -0.163 0.000 0.995 64 D CB 0.168 40.953 40.800 -0.025 0.000 1.312 64 D HN 0.328 nan 8.370 nan 0.000 0.576 65 F N 1.391 121.413 119.950 0.120 0.000 2.639 65 F HA 0.095 4.615 4.527 -0.011 0.000 0.302 65 F C 2.362 178.153 175.800 -0.015 0.000 1.097 65 F CA -0.165 57.848 58.000 0.022 0.000 1.294 65 F CB 0.443 39.404 39.000 -0.065 0.000 1.027 65 F HN 0.294 nan 8.300 nan 0.000 0.550 66 S N -0.188 115.610 115.700 0.163 0.000 2.383 66 S HA -0.335 4.128 4.470 -0.012 0.000 0.229 66 S C 1.960 176.624 174.600 0.107 0.000 1.030 66 S CA 1.381 59.652 58.200 0.118 0.000 1.002 66 S CB -0.988 62.284 63.200 0.120 0.000 0.829 66 S HN 0.543 nan 8.310 nan 0.000 0.467 67 Y N 2.669 123.011 120.300 0.069 0.000 2.200 67 Y HA 0.151 4.694 4.550 -0.011 0.000 0.290 67 Y C 2.640 178.578 175.900 0.063 0.000 1.137 67 Y CA 0.734 58.912 58.100 0.129 0.000 1.163 67 Y CB -0.961 37.615 38.460 0.195 0.000 0.988 67 Y HN 0.324 nan 8.280 nan 0.000 0.518 68 A N 0.186 122.882 122.820 -0.207 0.000 1.902 68 A HA -0.241 4.072 4.320 -0.012 0.000 0.217 68 A C 2.105 179.418 177.584 -0.451 0.000 1.181 68 A CA 1.970 53.612 52.037 -0.658 0.000 0.623 68 A CB -0.709 17.752 19.000 -0.898 0.000 0.818 68 A HN 0.662 nan 8.150 nan 0.000 0.443 69 Q N -1.380 118.203 119.800 -0.362 0.000 2.079 69 Q HA -0.169 4.164 4.340 -0.012 0.000 0.200 69 Q C 2.362 178.038 176.000 -0.539 0.000 0.974 69 Q CA 1.516 57.026 55.803 -0.489 0.000 0.840 69 Q CB -0.148 28.490 28.738 -0.166 0.000 0.898 69 Q HN 0.529 nan 8.270 nan 0.000 0.430 70 R N 0.532 120.793 120.500 -0.398 0.000 2.092 70 R HA -0.127 4.206 4.340 -0.012 0.000 0.231 70 R C 1.721 177.548 176.300 -0.788 0.000 1.119 70 R CA 1.268 57.032 56.100 -0.558 0.000 0.970 70 R CB -0.662 29.344 30.300 -0.490 0.000 0.864 70 R HN 0.279 nan 8.270 nan 0.000 0.440 71 F N 0.338 119.858 119.950 -0.715 0.000 2.102 71 F HA -0.075 4.444 4.527 -0.013 0.000 0.298 71 F C 1.999 177.665 175.800 -0.223 0.000 1.105 71 F CA 1.708 59.476 58.000 -0.386 0.000 1.239 71 F CB -0.460 38.447 39.000 -0.155 0.000 0.991 71 F HN 0.133 nan 8.300 nan 0.000 0.474 72 A N -0.320 122.452 122.820 -0.079 0.000 1.972 72 A HA -0.258 4.054 4.320 -0.012 0.000 0.219 72 A C 2.028 179.440 177.584 -0.287 0.000 1.169 72 A CA 1.762 53.678 52.037 -0.201 0.000 0.635 72 A CB -0.908 17.748 19.000 -0.574 0.000 0.810 72 A HN 0.539 nan 8.150 nan 0.000 0.446 73 Q N 0.201 119.756 119.800 -0.409 0.000 2.084 73 Q HA -0.092 4.240 4.340 -0.012 0.000 0.202 73 Q C 2.200 178.098 176.000 -0.169 0.000 0.978 73 Q CA 2.260 57.941 55.803 -0.203 0.000 0.844 73 Q CB -0.527 28.082 28.738 -0.215 0.000 0.898 73 Q HN 0.524 nan 8.270 nan 0.000 0.426 74 S N -0.967 114.581 115.700 -0.252 0.000 2.383 74 S HA -0.084 4.379 4.470 -0.012 0.000 0.227 74 S C 1.854 176.374 174.600 -0.132 0.000 1.026 74 S CA 1.057 59.183 58.200 -0.123 0.000 0.981 74 S CB -0.243 63.007 63.200 0.083 0.000 0.818 74 S HN 0.271 nan 8.310 nan 0.000 0.472 75 V N 1.964 121.781 119.914 -0.160 0.000 2.343 75 V HA -0.192 3.921 4.120 -0.012 0.000 0.247 75 V C 2.370 178.413 176.094 -0.086 0.000 1.051 75 V CA 1.811 64.024 62.300 -0.146 0.000 1.036 75 V CB -0.513 31.281 31.823 -0.049 0.000 0.654 75 V HN 0.442 nan 8.190 nan 0.000 0.451 76 K N 0.262 120.636 120.400 -0.044 0.000 2.057 76 K HA -0.208 4.105 4.320 -0.012 0.000 0.207 76 K C 2.026 178.611 176.600 -0.024 0.000 1.049 76 K CA 1.784 58.067 56.287 -0.007 0.000 0.931 76 K CB -0.174 32.357 32.500 0.052 0.000 0.714 76 K HN 0.423 nan 8.250 nan 0.000 0.440 77 N N 0.738 119.416 118.700 -0.037 0.000 2.149 77 N HA -0.146 4.587 4.740 -0.012 0.000 0.188 77 N C 1.421 176.908 175.510 -0.038 0.000 1.019 77 N CA 1.422 54.454 53.050 -0.030 0.000 0.857 77 N CB -0.327 38.144 38.487 -0.028 0.000 0.997 77 N HN 0.308 nan 8.380 nan 0.000 0.426 78 A N -0.223 122.555 122.820 -0.071 0.000 2.206 78 A HA 0.364 4.676 4.320 -0.012 0.000 0.211 78 A C 1.459 179.008 177.584 -0.059 0.000 1.158 78 A CA 0.842 52.832 52.037 -0.079 0.000 0.761 78 A CB -0.485 18.424 19.000 -0.152 0.000 0.801 78 A HN 0.330 nan 8.150 nan 0.000 0.473 79 G N -1.706 107.063 108.800 -0.051 0.000 2.160 79 G HA2 -0.225 3.727 3.960 -0.012 0.000 0.251 79 G HA3 -0.225 3.727 3.960 -0.012 0.000 0.251 79 G C 0.122 174.982 174.900 -0.067 0.000 1.008 79 G CA 0.685 45.760 45.100 -0.042 0.000 0.724 79 G HN 0.295 nan 8.290 nan 0.000 0.514 80 M N -1.007 118.539 119.600 -0.089 0.000 2.753 80 M HA 0.569 5.042 4.480 -0.012 0.000 0.299 80 M C 0.499 176.720 176.300 -0.132 0.000 1.219 80 M CA -0.465 54.761 55.300 -0.124 0.000 0.900 80 M CB 1.435 33.965 32.600 -0.117 0.000 1.628 80 M HN -0.033 nan 8.290 nan 0.000 0.502 81 K N 1.478 121.761 120.400 -0.196 0.000 2.238 81 K HA 0.768 5.081 4.320 -0.012 0.000 0.239 81 K C -0.707 175.866 176.600 -0.044 0.000 0.987 81 K CA -0.524 55.667 56.287 -0.161 0.000 0.857 81 K CB 2.310 34.594 32.500 -0.360 0.000 1.154 81 K HN 0.800 nan 8.250 nan 0.000 0.439 82 M N -0.635 118.968 119.600 0.006 0.000 2.575 82 M HA 0.583 5.056 4.480 -0.012 0.000 0.284 82 M C -1.208 175.074 176.300 -0.030 0.000 1.253 82 M CA -0.820 54.514 55.300 0.055 0.000 0.861 82 M CB 1.901 34.617 32.600 0.193 0.000 1.733 82 M HN 0.372 nan 8.290 nan 0.000 0.462 83 I N 3.104 123.629 120.570 -0.074 0.000 2.495 83 I HA 0.404 4.567 4.170 -0.012 0.000 0.277 83 I C -2.423 173.588 176.117 -0.176 0.000 1.045 83 I CA -1.751 59.443 61.300 -0.175 0.000 1.135 83 I CB 1.810 39.653 38.000 -0.261 0.000 1.241 83 I HN 0.468 nan 8.210 nan 0.000 0.469 84 P HA 0.291 nan 4.420 nan 0.000 0.275 84 P C -0.612 176.519 177.300 -0.281 0.000 1.227 84 P CA -0.026 62.944 63.100 -0.217 0.000 0.781 84 P CB 1.576 33.346 31.700 0.117 0.000 0.906 85 I N 3.540 123.890 120.570 -0.367 0.000 2.362 85 I HA 0.216 4.378 4.170 -0.012 0.000 0.289 85 I C 0.314 176.201 176.117 -0.384 0.000 0.994 85 I CA -1.051 60.071 61.300 -0.297 0.000 1.158 85 I CB 1.237 39.054 38.000 -0.303 0.000 1.315 85 I HN 0.122 nan 8.210 nan 0.000 0.451 86 I N 5.652 125.994 120.570 -0.380 0.000 2.293 86 I HA 0.023 4.186 4.170 -0.012 0.000 0.299 86 I C 0.532 176.495 176.117 -0.256 0.000 1.153 86 I CA 0.612 61.679 61.300 -0.388 0.000 1.302 86 I CB -0.114 37.626 38.000 -0.433 0.000 1.460 86 I HN 0.422 nan 8.210 nan 0.000 0.552 87 S N 3.732 119.248 115.700 -0.308 0.000 2.700 87 S HA 0.071 4.534 4.470 -0.012 0.000 0.321 87 S C 1.299 175.860 174.600 -0.064 0.000 1.161 87 S CA -0.394 57.630 58.200 -0.294 0.000 1.078 87 S CB -0.417 62.245 63.200 -0.896 0.000 1.302 87 S HN 0.726 nan 8.310 nan 0.000 0.540 88 T N -0.080 114.492 114.554 0.030 0.000 3.324 88 T HA 0.079 4.422 4.350 -0.012 0.000 0.250 88 T C 0.465 175.431 174.700 0.444 0.000 1.059 88 T CA -0.382 61.807 62.100 0.149 0.000 0.951 88 T CB -0.538 68.067 68.868 -0.439 0.000 1.030 88 T HN 0.753 nan 8.240 nan 0.000 0.576 89 H N -1.065 118.232 119.070 0.378 0.000 2.812 89 H HA 0.523 5.072 4.556 -0.012 0.000 0.355 89 H C -0.768 174.784 175.328 0.373 0.000 1.207 89 H CA -1.124 55.138 56.048 0.357 0.000 1.217 89 H CB 1.241 31.173 29.762 0.283 0.000 1.874 89 H HN 0.214 nan 8.280 nan 0.000 0.581 90 Q N 0.658 120.641 119.800 0.305 0.000 2.327 90 Q HA 0.294 4.626 4.340 -0.012 0.000 0.254 90 Q C -0.984 174.990 176.000 -0.043 0.000 0.952 90 Q CA -0.549 55.301 55.803 0.080 0.000 0.884 90 Q CB 0.880 29.667 28.738 0.082 0.000 1.224 90 Q HN 0.575 nan 8.270 nan 0.000 0.422 91 c N 3.861 122.168 118.600 -0.488 0.000 2.307 91 c HA 0.861 5.424 4.570 -0.012 0.000 0.340 91 c C 0.077 173.952 174.090 -0.358 0.000 1.275 91 c CA 1.038 56.943 56.329 -0.707 0.000 1.811 91 c CB -0.723 40.782 42.510 -1.674 0.000 2.372 91 c HN 1.005 nan 8.230 nan 0.000 0.531 92 G N 3.834 112.528 108.800 -0.178 0.000 3.233 92 G HA2 0.460 4.413 3.960 -0.012 0.000 0.686 92 G HA3 0.460 4.413 3.960 -0.012 0.000 0.686 92 G C 0.437 175.304 174.900 -0.056 0.000 1.153 92 G CA 0.156 45.187 45.100 -0.115 0.000 0.853 92 G HN 2.412 nan 8.290 nan 0.000 0.582 93 G N 0.784 109.566 108.800 -0.031 0.000 2.211 93 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.201 93 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.201 93 G C 0.117 175.020 174.900 0.006 0.000 0.997 93 G CA 0.565 45.657 45.100 -0.014 0.000 0.652 93 G HN 1.228 nan 8.290 nan 0.000 0.500 94 N N -0.136 118.575 118.700 0.018 0.000 2.362 94 N HA 0.522 5.255 4.740 -0.012 0.000 0.299 94 N C 0.365 175.897 175.510 0.037 0.000 1.170 94 N CA -0.384 52.690 53.050 0.039 0.000 0.825 94 N CB 2.150 40.673 38.487 0.059 0.000 1.299 94 N HN 0.060 nan 8.380 nan 0.000 0.502 95 V N 0.918 120.860 119.914 0.047 0.000 2.475 95 V HA 0.158 4.271 4.120 -0.012 0.000 0.292 95 V C 1.261 177.371 176.094 0.027 0.000 1.003 95 V CA 0.579 62.895 62.300 0.026 0.000 1.120 95 V CB -0.397 31.434 31.823 0.014 0.000 0.937 95 V HN 0.989 nan 8.190 nan 0.000 0.476 96 G N 3.666 112.476 108.800 0.017 0.000 2.370 96 G HA2 -0.144 3.809 3.960 -0.012 0.000 0.268 96 G HA3 -0.144 3.809 3.960 -0.012 0.000 0.268 96 G C -0.533 174.385 174.900 0.030 0.000 1.122 96 G CA -0.223 44.890 45.100 0.022 0.000 0.963 96 G HN 0.747 nan 8.290 nan 0.000 0.500 97 D N 0.120 120.529 120.400 0.015 0.000 2.542 97 D HA 0.458 5.091 4.640 -0.012 0.000 0.252 97 D C -0.918 175.369 176.300 -0.021 0.000 1.222 97 D CA -0.346 53.655 54.000 0.002 0.000 0.895 97 D CB 1.571 42.366 40.800 -0.008 0.000 1.207 97 D HN 0.064 nan 8.370 nan 0.000 0.558 98 D N 2.240 122.625 120.400 -0.024 0.000 2.683 98 D HA 0.284 4.916 4.640 -0.012 0.000 0.309 98 D C -0.989 175.272 176.300 -0.066 0.000 1.238 98 D CA -0.304 53.675 54.000 -0.035 0.000 0.936 98 D CB -0.283 40.509 40.800 -0.013 0.000 1.001 98 D HN 0.424 nan 8.370 nan 0.000 0.505 99 c N 0.435 118.970 118.600 -0.109 0.000 3.312 99 c HA 0.724 5.287 4.570 -0.012 0.000 0.332 99 c C -0.845 173.123 174.090 -0.203 0.000 1.340 99 c CA -1.144 55.079 56.329 -0.177 0.000 1.265 99 c CB 1.322 43.672 42.510 -0.266 0.000 1.563 99 c HN 0.337 nan 8.230 nan 0.000 0.471 100 N N 0.257 118.818 118.700 -0.231 0.000 2.675 100 N HA 0.561 5.293 4.740 -0.012 0.000 0.254 100 N C -1.547 173.815 175.510 -0.248 0.000 1.224 100 N CA -0.214 52.713 53.050 -0.205 0.000 0.777 100 N CB 1.200 39.607 38.487 -0.133 0.000 1.256 100 N HN 0.773 nan 8.380 nan 0.000 0.531 101 V N 3.816 123.517 119.914 -0.356 0.000 2.380 101 V HA 0.482 4.595 4.120 -0.012 0.000 0.268 101 V C -2.248 173.695 176.094 -0.251 0.000 1.008 101 V CA -1.340 60.749 62.300 -0.352 0.000 0.823 101 V CB 1.124 32.576 31.823 -0.619 0.000 1.053 101 V HN 0.419 nan 8.190 nan 0.000 0.446 102 P HA 0.402 nan 4.420 nan 0.000 0.276 102 P C 0.235 177.498 177.300 -0.063 0.000 1.252 102 P CA -0.489 62.575 63.100 -0.060 0.000 0.802 102 P CB 0.807 32.487 31.700 -0.032 0.000 1.035 103 I N -2.169 118.375 120.570 -0.044 0.000 2.938 103 I HA 0.317 4.480 4.170 -0.012 0.000 0.285 103 I C -2.276 173.565 176.117 -0.460 0.000 1.182 103 I CA -2.397 58.745 61.300 -0.263 0.000 1.388 103 I CB -0.632 37.182 38.000 -0.309 0.000 1.390 103 I HN 0.124 nan 8.210 nan 0.000 0.600 104 P HA 0.008 nan 4.420 nan 0.000 0.260 104 P C 0.283 177.089 177.300 -0.823 0.000 1.172 104 P CA 0.392 62.991 63.100 -0.835 0.000 0.760 104 P CB 0.672 31.617 31.700 -1.258 0.000 0.773 105 S N 3.132 118.627 115.700 -0.341 0.000 2.383 105 S HA -0.145 4.318 4.470 -0.012 0.000 0.229 105 S C 1.498 176.047 174.600 -0.085 0.000 1.030 105 S CA 1.026 59.194 58.200 -0.052 0.000 1.002 105 S CB -0.628 62.608 63.200 0.060 0.000 0.829 105 S HN 0.708 nan 8.310 nan 0.000 0.467 106 W N 1.429 122.681 121.300 -0.080 0.000 2.421 106 W HA -0.020 4.633 4.660 -0.012 0.000 0.270 106 W C 1.246 177.687 176.519 -0.130 0.000 1.233 106 W CA 0.549 57.849 57.345 -0.075 0.000 1.226 106 W CB -1.226 28.181 29.460 -0.088 0.000 1.121 106 W HN 0.073 nan 8.180 nan 0.000 0.579 107 V N 0.842 120.167 119.914 -0.982 0.000 2.407 107 V HA -0.304 3.808 4.120 -0.012 0.000 0.248 107 V C 2.093 177.882 176.094 -0.508 0.000 1.055 107 V CA 2.283 64.028 62.300 -0.924 0.000 1.049 107 V CB -1.227 29.752 31.823 -1.408 0.000 0.662 107 V HN 0.198 nan 8.190 nan 0.000 0.455 108 W N 0.505 121.699 121.300 -0.177 0.000 2.425 108 W HA -0.068 4.585 4.660 -0.012 0.000 0.277 108 W C 2.166 178.682 176.519 -0.004 0.000 1.231 108 W CA 0.624 57.929 57.345 -0.066 0.000 1.248 108 W CB -0.614 28.805 29.460 -0.069 0.000 1.117 108 W HN 0.273 nan 8.180 nan 0.000 0.568 109 N N 0.356 119.167 118.700 0.186 0.000 2.515 109 N HA -0.105 4.627 4.740 -0.012 0.000 0.185 109 N C 1.402 176.982 175.510 0.117 0.000 1.109 109 N CA 0.734 53.876 53.050 0.153 0.000 0.903 109 N CB -0.425 38.151 38.487 0.148 0.000 0.969 109 N HN 0.355 nan 8.380 nan 0.000 0.450 110 Q N 0.252 120.110 119.800 0.097 0.000 2.436 110 Q HA 0.079 4.412 4.340 -0.012 0.000 0.209 110 Q C 0.075 176.102 176.000 0.045 0.000 0.965 110 Q CA 0.900 56.747 55.803 0.073 0.000 0.910 110 Q CB 0.360 29.137 28.738 0.064 0.000 0.980 110 Q HN 0.196 nan 8.270 nan 0.000 0.491 111 K N 0.203 120.635 120.400 0.053 0.000 2.426 111 K HA 0.291 4.604 4.320 -0.012 0.000 0.251 111 K C 0.461 177.092 176.600 0.052 0.000 0.941 111 K CA -0.245 56.056 56.287 0.023 0.000 0.808 111 K CB 2.024 34.510 32.500 -0.024 0.000 1.265 111 K HN -0.052 nan 8.250 nan 0.000 0.432 112 S N -1.107 114.610 115.700 0.029 0.000 2.511 112 S HA 0.002 4.464 4.470 -0.012 0.000 0.214 112 S C 0.445 175.070 174.600 0.042 0.000 0.997 112 S CA -0.055 58.172 58.200 0.046 0.000 0.908 112 S CB -0.147 63.075 63.200 0.038 0.000 0.803 112 S HN 0.650 nan 8.310 nan 0.000 0.504 113 D N 2.089 122.489 120.400 0.001 0.000 2.539 113 D HA 0.264 4.897 4.640 -0.012 0.000 0.280 113 D C -0.293 175.975 176.300 -0.053 0.000 1.208 113 D CA -0.516 53.474 54.000 -0.018 0.000 1.088 113 D CB -0.025 40.740 40.800 -0.057 0.000 1.149 113 D HN 0.138 nan 8.370 nan 0.000 0.596 114 D N -1.966 118.354 120.400 -0.134 0.000 2.587 114 D HA 0.048 4.681 4.640 -0.012 0.000 0.233 114 D C 0.898 176.883 176.300 -0.525 0.000 1.213 114 D CA -0.265 53.481 54.000 -0.424 0.000 0.827 114 D CB -0.303 40.281 40.800 -0.361 0.000 1.006 114 D HN 0.226 nan 8.370 nan 0.000 0.490 115 S N -0.243 115.176 115.700 -0.468 0.000 2.428 115 S HA -0.060 4.402 4.470 -0.012 0.000 0.230 115 S C 1.759 176.141 174.600 -0.364 0.000 1.014 115 S CA 0.173 57.989 58.200 -0.639 0.000 0.957 115 S CB -0.555 61.854 63.200 -1.319 0.000 0.784 115 S HN 0.348 nan 8.310 nan 0.000 0.499 116 L N 0.162 121.254 121.223 -0.219 0.000 2.418 116 L HA 0.232 4.565 4.340 -0.012 0.000 0.218 116 L C 0.905 177.888 176.870 0.188 0.000 1.125 116 L CA 0.085 54.940 54.840 0.025 0.000 0.835 116 L CB -0.427 41.775 42.059 0.238 0.000 0.953 116 L HN 0.535 nan 8.230 nan 0.000 0.454 117 Y N -3.126 117.205 120.300 0.052 0.000 2.773 117 Y HA 0.697 5.240 4.550 -0.012 0.000 0.323 117 Y C -0.579 175.227 175.900 -0.157 0.000 1.183 117 Y CA -2.154 55.941 58.100 -0.009 0.000 1.144 117 Y CB 0.402 38.891 38.460 0.047 0.000 1.340 117 Y HN -0.299 nan 8.280 nan 0.000 0.531 118 F N 0.453 120.657 119.950 0.423 0.000 2.507 118 F HA 0.670 5.190 4.527 -0.012 0.000 0.327 118 F C -0.217 175.798 175.800 0.358 0.000 1.068 118 F CA -0.913 57.282 58.000 0.326 0.000 0.965 118 F CB 2.076 41.246 39.000 0.283 0.000 1.192 118 F HN 0.416 nan 8.300 nan 0.000 0.476 119 K N 1.013 121.719 120.400 0.510 0.000 2.507 119 K HA 0.494 4.806 4.320 -0.012 0.000 0.251 119 K C -0.570 176.272 176.600 0.402 0.000 0.943 119 K CA -0.495 56.029 56.287 0.396 0.000 0.794 119 K CB 1.528 34.243 32.500 0.359 0.000 1.188 119 K HN 0.752 nan 8.250 nan 0.000 0.428 120 S N 2.169 118.026 115.700 0.262 0.000 2.661 120 S HA 0.157 4.620 4.470 -0.012 0.000 0.265 120 S C 0.876 175.415 174.600 -0.103 0.000 1.225 120 S CA -0.269 58.040 58.200 0.182 0.000 0.986 120 S CB 0.881 64.134 63.200 0.089 0.000 1.008 120 S HN 0.740 nan 8.310 nan 0.000 0.565 121 E N 0.450 120.438 120.200 -0.353 0.000 2.130 121 E HA -0.143 4.200 4.350 -0.012 0.000 0.196 121 E C 1.524 177.852 176.600 -0.452 0.000 0.998 121 E CA 1.744 57.646 56.400 -0.828 0.000 0.806 121 E CB -0.474 28.991 29.700 -0.391 0.000 0.738 121 E HN 0.901 nan 8.360 nan 0.000 0.459 122 T N -3.373 111.060 114.554 -0.202 0.000 3.163 122 T HA 0.386 4.729 4.350 -0.012 0.000 0.252 122 T C 1.236 175.906 174.700 -0.050 0.000 1.056 122 T CA 0.206 62.242 62.100 -0.107 0.000 0.947 122 T CB 0.811 69.643 68.868 -0.060 0.000 1.016 122 T HN 0.277 nan 8.240 nan 0.000 0.554 123 G N 1.159 109.939 108.800 -0.032 0.000 2.175 123 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.244 123 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.244 123 G C 0.163 175.101 174.900 0.063 0.000 0.982 123 G CA -0.053 45.070 45.100 0.038 0.000 0.641 123 G HN 0.694 nan 8.290 nan 0.000 0.527 124 T N 1.311 115.897 114.554 0.054 0.000 2.853 124 T HA 0.426 4.769 4.350 -0.012 0.000 0.298 124 T C 0.610 175.375 174.700 0.109 0.000 0.978 124 T CA 0.068 62.203 62.100 0.058 0.000 1.152 124 T CB 2.183 71.076 68.868 0.043 0.000 0.914 124 T HN 0.421 nan 8.240 nan 0.000 0.539 125 V N 5.121 125.081 119.914 0.077 0.000 2.465 125 V HA 0.335 4.448 4.120 -0.012 0.000 0.279 125 V C 0.467 176.607 176.094 0.076 0.000 1.045 125 V CA -0.800 61.559 62.300 0.100 0.000 0.938 125 V CB 1.312 33.098 31.823 -0.062 0.000 0.986 125 V HN 0.813 nan 8.190 nan 0.000 0.467 126 N N 4.010 122.835 118.700 0.209 0.000 2.314 126 N HA 0.431 5.163 4.740 -0.012 0.000 0.294 126 N C -0.548 175.135 175.510 0.289 0.000 1.029 126 N CA -0.554 52.616 53.050 0.201 0.000 0.845 126 N CB 1.951 40.557 38.487 0.199 0.000 1.321 126 N HN 0.624 nan 8.380 nan 0.000 0.481 127 K N 2.099 122.580 120.400 0.136 0.000 2.972 127 K HA 0.103 4.416 4.320 -0.012 0.000 0.209 127 K C 0.315 177.105 176.600 0.318 0.000 1.128 127 K CA -0.042 56.335 56.287 0.150 0.000 1.024 127 K CB 0.613 32.849 32.500 -0.440 0.000 0.754 127 K HN 0.621 nan 8.250 nan 0.000 0.454 128 E N 0.028 120.409 120.200 0.301 0.000 2.479 128 E HA 0.021 4.364 4.350 -0.012 0.000 0.193 128 E C 0.163 176.979 176.600 0.360 0.000 1.049 128 E CA 0.226 56.787 56.400 0.268 0.000 0.870 128 E CB 0.602 30.397 29.700 0.158 0.000 0.944 128 E HN -0.060 nan 8.360 nan 0.000 0.492 129 T N -0.060 114.779 114.554 0.475 0.000 2.907 129 T HA 0.271 4.613 4.350 -0.012 0.000 0.344 129 T C -1.489 173.515 174.700 0.507 0.000 1.675 129 T CA -0.777 61.609 62.100 0.476 0.000 1.076 129 T CB 0.865 69.982 68.868 0.416 0.000 1.483 129 T HN 0.158 nan 8.240 nan 0.000 0.487 130 L N 3.727 125.162 121.223 0.353 0.000 2.410 130 L HA 0.355 4.688 4.340 -0.012 0.000 0.273 130 L C 1.112 177.991 176.870 0.016 0.000 1.152 130 L CA -0.701 54.233 54.840 0.157 0.000 0.855 130 L CB 0.373 42.478 42.059 0.077 0.000 1.129 130 L HN 0.614 nan 8.230 nan 0.000 0.463 131 N N 5.934 124.472 118.700 -0.271 0.000 2.447 131 N HA 0.004 4.736 4.740 -0.012 0.000 0.263 131 N C -1.494 173.828 175.510 -0.313 0.000 1.226 131 N CA -1.225 51.447 53.050 -0.629 0.000 0.906 131 N CB 1.169 39.211 38.487 -0.741 0.000 1.060 131 N HN 0.364 nan 8.380 nan 0.000 0.468 132 P HA -0.108 nan 4.420 nan 0.000 0.231 132 P C 1.448 178.642 177.300 -0.176 0.000 1.158 132 P CA 0.732 63.578 63.100 -0.423 0.000 0.763 132 P CB 0.392 31.665 31.700 -0.711 0.000 0.805 133 L N -0.361 120.810 121.223 -0.088 0.000 2.156 133 L HA -0.013 4.320 4.340 -0.012 0.000 0.208 133 L C 1.790 178.772 176.870 0.187 0.000 1.095 133 L CA 0.766 55.664 54.840 0.097 0.000 0.770 133 L CB -0.689 41.521 42.059 0.251 0.000 0.914 133 L HN -0.095 nan 8.230 nan 0.000 0.439 134 A N -0.219 122.626 122.820 0.042 0.000 3.077 134 A HA 0.149 4.462 4.320 -0.012 0.000 0.255 134 A C 1.662 179.219 177.584 -0.046 0.000 1.728 134 A CA 0.336 52.353 52.037 -0.034 0.000 1.383 134 A CB -0.440 18.469 19.000 -0.150 0.000 1.097 134 A HN 0.418 nan 8.150 nan 0.000 0.634 135 S N 0.727 116.429 115.700 0.004 0.000 2.442 135 S HA -0.195 4.268 4.470 -0.012 0.000 0.236 135 S C 1.408 175.984 174.600 -0.040 0.000 1.007 135 S CA 1.169 59.355 58.200 -0.023 0.000 0.965 135 S CB -0.291 62.917 63.200 0.014 0.000 0.773 135 S HN 0.766 nan 8.310 nan 0.000 0.504 136 D N 1.873 122.263 120.400 -0.016 0.000 2.117 136 D HA -0.083 4.550 4.640 -0.012 0.000 0.198 136 D C 1.973 178.254 176.300 -0.031 0.000 0.982 136 D CA 1.024 55.016 54.000 -0.014 0.000 0.828 136 D CB -0.723 40.079 40.800 0.004 0.000 0.967 136 D HN 0.443 nan 8.370 nan 0.000 0.464 137 V N 1.362 121.247 119.914 -0.048 0.000 2.379 137 V HA -0.166 3.947 4.120 -0.012 0.000 0.245 137 V C 2.739 178.787 176.094 -0.076 0.000 1.044 137 V CA 0.773 63.051 62.300 -0.038 0.000 1.036 137 V CB -0.291 31.501 31.823 -0.052 0.000 0.664 137 V HN 0.157 nan 8.190 nan 0.000 0.453 138 I N 0.287 120.747 120.570 -0.183 0.000 2.163 138 I HA -0.257 3.906 4.170 -0.012 0.000 0.243 138 I C 2.627 178.543 176.117 -0.335 0.000 1.085 138 I CA 1.872 62.906 61.300 -0.443 0.000 1.347 138 I CB -1.126 36.587 38.000 -0.480 0.000 1.044 138 I HN 0.330 nan 8.210 nan 0.000 0.408 139 R N 1.218 121.610 120.500 -0.181 0.000 2.091 139 R HA -0.222 4.111 4.340 -0.012 0.000 0.238 139 R C 2.388 178.650 176.300 -0.063 0.000 1.136 139 R CA 1.841 57.873 56.100 -0.114 0.000 0.959 139 R CB -0.104 30.158 30.300 -0.062 0.000 0.856 139 R HN 0.294 nan 8.270 nan 0.000 0.437 140 K N 0.114 120.500 120.400 -0.022 0.000 1.973 140 K HA -0.147 4.166 4.320 -0.012 0.000 0.210 140 K C 1.830 178.475 176.600 0.075 0.000 1.045 140 K CA 1.589 57.897 56.287 0.035 0.000 0.937 140 K CB -0.003 32.535 32.500 0.063 0.000 0.721 140 K HN 0.097 nan 8.250 nan 0.000 0.438 141 E N 0.078 120.351 120.200 0.122 0.000 2.051 141 E HA -0.188 4.155 4.350 -0.012 0.000 0.192 141 E C 2.162 178.801 176.600 0.066 0.000 0.991 141 E CA 1.282 57.815 56.400 0.222 0.000 0.799 141 E CB -0.431 29.513 29.700 0.407 0.000 0.748 141 E HN 0.423 nan 8.360 nan 0.000 0.449 142 Y N 0.792 120.866 120.300 -0.377 0.000 2.242 142 Y HA 0.001 4.543 4.550 -0.012 0.000 0.291 142 Y C 2.550 177.972 175.900 -0.797 0.000 1.137 142 Y CA 0.826 58.463 58.100 -0.772 0.000 1.181 142 Y CB -1.073 36.898 38.460 -0.815 0.000 0.989 142 Y HN 0.085 nan 8.280 nan 0.000 0.527 143 G N -0.330 108.327 108.800 -0.239 0.000 2.418 143 G HA2 -0.211 3.741 3.960 -0.012 0.000 0.217 143 G HA3 -0.211 3.741 3.960 -0.012 0.000 0.217 143 G C 1.538 176.408 174.900 -0.050 0.000 1.158 143 G CA 0.861 45.874 45.100 -0.146 0.000 0.771 143 G HN 0.404 nan 8.290 nan 0.000 0.545 144 E N -0.419 119.803 120.200 0.037 0.000 2.106 144 E HA -0.039 4.304 4.350 -0.012 0.000 0.192 144 E C 2.357 179.071 176.600 0.190 0.000 0.984 144 E CA 0.510 57.010 56.400 0.166 0.000 0.806 144 E CB -0.115 29.758 29.700 0.288 0.000 0.750 144 E HN 0.331 nan 8.360 nan 0.000 0.458 145 L N 0.358 121.662 121.223 0.136 0.000 2.005 145 L HA -0.166 4.167 4.340 -0.012 0.000 0.207 145 L C 2.028 178.997 176.870 0.166 0.000 1.072 145 L CA 1.695 56.617 54.840 0.137 0.000 0.744 145 L CB -0.644 41.386 42.059 -0.048 0.000 0.895 145 L HN 0.212 nan 8.230 nan 0.000 0.433 146 Y N -0.716 119.551 120.300 -0.056 0.000 2.128 146 Y HA -0.312 4.231 4.550 -0.011 0.000 0.284 146 Y C 2.470 178.273 175.900 -0.162 0.000 1.154 146 Y CA 1.142 59.192 58.100 -0.084 0.000 1.149 146 Y CB -0.718 37.588 38.460 -0.257 0.000 0.976 146 Y HN 0.261 nan 8.280 nan 0.000 0.505 147 T N 0.076 114.631 114.554 0.001 0.000 2.708 147 T HA -0.198 4.145 4.350 -0.012 0.000 0.266 147 T C 2.115 176.773 174.700 -0.070 0.000 1.037 147 T CA 1.217 63.279 62.100 -0.064 0.000 1.146 147 T CB -0.523 68.325 68.868 -0.034 0.000 0.865 147 T HN 0.462 nan 8.240 nan 0.000 0.435 148 A N 0.755 123.499 122.820 -0.125 0.000 1.933 148 A HA -0.010 4.303 4.320 -0.012 0.000 0.218 148 A C 2.014 179.266 177.584 -0.555 0.000 1.175 148 A CA 1.232 53.079 52.037 -0.317 0.000 0.628 148 A CB -0.930 17.640 19.000 -0.717 0.000 0.814 148 A HN 0.496 nan 8.150 nan 0.000 0.444 149 F N 0.888 120.513 119.950 -0.543 0.000 2.146 149 F HA -0.024 4.496 4.527 -0.013 0.000 0.298 149 F C 2.497 178.149 175.800 -0.247 0.000 1.096 149 F CA 1.124 58.743 58.000 -0.634 0.000 1.275 149 F CB -0.313 38.598 39.000 -0.149 0.000 1.008 149 F HN 0.247 nan 8.300 nan 0.000 0.480 150 A N 0.350 123.289 122.820 0.198 0.000 1.902 150 A HA -0.098 4.215 4.320 -0.012 0.000 0.217 150 A C 2.377 180.015 177.584 0.090 0.000 1.181 150 A CA 1.789 54.073 52.037 0.412 0.000 0.623 150 A CB -1.522 17.744 19.000 0.443 0.000 0.818 150 A HN 0.486 nan 8.150 nan 0.000 0.443 151 A N -0.408 122.352 122.820 -0.099 0.000 1.930 151 A HA 0.246 4.559 4.320 -0.012 0.000 0.217 151 A C 2.428 179.897 177.584 -0.192 0.000 1.175 151 A CA 1.825 53.781 52.037 -0.134 0.000 0.627 151 A CB -0.799 18.131 19.000 -0.118 0.000 0.815 151 A HN 1.006 nan 8.150 nan 0.000 0.443 152 A N -1.349 121.245 122.820 -0.376 0.000 1.970 152 A HA 0.067 4.380 4.320 -0.012 0.000 0.216 152 A C 1.922 179.352 177.584 -0.257 0.000 1.170 152 A CA 1.493 53.311 52.037 -0.365 0.000 0.645 152 A CB -0.280 18.310 19.000 -0.683 0.000 0.816 152 A HN 0.391 nan 8.150 nan 0.000 0.447 153 M N -0.713 118.695 119.600 -0.321 0.000 2.502 153 M HA 0.120 4.593 4.480 -0.012 0.000 0.243 153 M C 1.611 178.024 176.300 0.189 0.000 1.130 153 M CA 0.534 55.785 55.300 -0.083 0.000 1.055 153 M CB -0.791 31.559 32.600 -0.416 0.000 1.457 153 M HN 0.515 nan 8.290 nan 0.000 0.488 154 K N 1.521 121.949 120.400 0.047 0.000 2.059 154 K HA -0.183 4.130 4.320 -0.012 0.000 0.212 154 K C -1.010 175.498 176.600 -0.154 0.000 1.050 154 K CA 1.746 57.960 56.287 -0.121 0.000 0.927 154 K CB -0.760 31.630 32.500 -0.183 0.000 0.714 154 K HN 0.140 nan 8.250 nan 0.000 0.447 155 P HA -0.113 nan 4.420 nan 0.000 0.228 155 P C -0.195 176.707 177.300 -0.664 0.000 1.151 155 P CA 1.122 63.923 63.100 -0.498 0.000 0.770 155 P CB 0.086 31.367 31.700 -0.699 0.000 0.786 156 Y N -1.226 119.071 120.300 -0.005 0.000 2.660 156 Y HA 0.155 4.697 4.550 -0.013 0.000 0.254 156 Y C 1.857 177.809 175.900 0.087 0.000 1.176 156 Y CA -0.541 57.569 58.100 0.017 0.000 1.195 156 Y CB -0.280 38.174 38.460 -0.010 0.000 1.190 156 Y HN -0.075 nan 8.280 nan 0.000 0.535 157 K N 0.385 120.910 120.400 0.208 0.000 2.218 157 K HA -0.241 4.072 4.320 -0.012 0.000 0.205 157 K C 1.074 177.788 176.600 0.189 0.000 1.046 157 K CA 2.274 58.742 56.287 0.302 0.000 0.933 157 K CB -0.476 32.072 32.500 0.079 0.000 0.728 157 K HN 0.397 nan 8.250 nan 0.000 0.454 158 D N 1.231 121.693 120.400 0.103 0.000 2.312 158 D HA -0.116 4.517 4.640 -0.012 0.000 0.211 158 D C 1.687 178.033 176.300 0.076 0.000 0.964 158 D CA 1.394 55.438 54.000 0.072 0.000 0.877 158 D CB 0.012 40.833 40.800 0.035 0.000 0.924 158 D HN 0.368 nan 8.370 nan 0.000 0.515 159 V N -1.897 118.077 119.914 0.100 0.000 3.621 159 V HA 0.293 4.406 4.120 -0.012 0.000 0.285 159 V C 0.935 177.062 176.094 0.055 0.000 1.346 159 V CA -0.458 61.884 62.300 0.069 0.000 1.104 159 V CB -0.501 31.376 31.823 0.089 0.000 0.913 159 V HN -0.054 nan 8.190 nan 0.000 0.432 160 I N 1.766 122.378 120.570 0.069 0.000 2.301 160 I HA 0.523 4.685 4.170 -0.012 0.000 0.292 160 I C 1.452 177.569 176.117 -0.000 0.000 1.046 160 I CA 0.206 61.507 61.300 0.002 0.000 1.282 160 I CB 1.512 39.468 38.000 -0.074 0.000 1.409 160 I HN 0.193 nan 8.210 nan 0.000 0.484 161 A N 6.405 129.213 122.820 -0.019 0.000 1.984 161 A HA 0.102 4.415 4.320 -0.012 0.000 0.214 161 A C 0.893 178.433 177.584 -0.074 0.000 1.173 161 A CA 0.972 53.027 52.037 0.031 0.000 0.673 161 A CB 0.243 19.332 19.000 0.150 0.000 0.830 161 A HN 0.723 nan 8.150 nan 0.000 0.453 162 K N -1.684 118.591 120.400 -0.208 0.000 2.658 162 K HA 0.611 4.924 4.320 -0.012 0.000 0.293 162 K C -2.247 174.084 176.600 -0.448 0.000 1.026 162 K CA -0.697 55.393 56.287 -0.329 0.000 0.871 162 K CB 0.909 33.159 32.500 -0.418 0.000 1.524 162 K HN 0.105 nan 8.250 nan 0.000 0.400 163 I N 2.400 122.652 120.570 -0.529 0.000 2.533 163 I HA 0.354 4.516 4.170 -0.012 0.000 0.290 163 I C -1.243 174.564 176.117 -0.517 0.000 1.056 163 I CA -0.757 60.198 61.300 -0.575 0.000 1.057 163 I CB 1.735 39.259 38.000 -0.794 0.000 1.240 163 I HN 0.531 nan 8.210 nan 0.000 0.423 164 Y N 5.656 125.748 120.300 -0.346 0.000 2.420 164 Y HA 0.630 5.174 4.550 -0.011 0.000 0.334 164 Y C -0.223 175.511 175.900 -0.277 0.000 1.094 164 Y CA -0.863 57.083 58.100 -0.256 0.000 1.126 164 Y CB 1.787 40.119 38.460 -0.213 0.000 1.217 164 Y HN 0.252 nan 8.280 nan 0.000 0.462 165 L N 1.848 123.085 121.223 0.023 0.000 2.334 165 L HA 0.457 4.789 4.340 -0.012 0.000 0.273 165 L C -0.164 176.730 176.870 0.041 0.000 1.013 165 L CA -0.926 53.890 54.840 -0.039 0.000 0.816 165 L CB 1.906 43.949 42.059 -0.026 0.000 1.278 165 L HN 0.480 nan 8.230 nan 0.000 0.431 166 S N 0.633 116.369 115.700 0.060 0.000 2.411 166 S HA 0.354 4.816 4.470 -0.012 0.000 0.294 166 S C 0.869 175.590 174.600 0.203 0.000 1.115 166 S CA -0.359 57.921 58.200 0.133 0.000 1.071 166 S CB 0.832 64.201 63.200 0.282 0.000 0.967 166 S HN 0.812 nan 8.310 nan 0.000 0.488 167 G N 2.914 111.822 108.800 0.179 0.000 3.141 167 G HA2 0.544 4.497 3.960 -0.012 0.000 0.218 167 G HA3 0.544 4.497 3.960 -0.012 0.000 0.218 167 G C 0.640 175.690 174.900 0.251 0.000 1.170 167 G CA 0.159 45.417 45.100 0.264 0.000 0.769 167 G HN 1.166 nan 8.290 nan 0.000 0.546 168 G N -0.731 108.169 108.800 0.166 0.000 2.367 168 G HA2 0.371 4.324 3.960 -0.012 0.000 0.272 168 G HA3 0.371 4.324 3.960 -0.012 0.000 0.272 168 G C -3.326 171.579 174.900 0.008 0.000 1.271 168 G CA -0.791 44.367 45.100 0.098 0.000 0.893 168 G HN -0.049 nan 8.290 nan 0.000 0.485 169 P HA 0.392 nan 4.420 nan 0.000 0.265 169 P C 0.622 177.800 177.300 -0.204 0.000 1.193 169 P CA 1.848 64.902 63.100 -0.076 0.000 0.765 169 P CB 1.192 32.807 31.700 -0.142 0.000 0.823 170 A N 3.463 126.130 122.820 -0.254 0.000 2.816 170 A HA -0.094 4.219 4.320 -0.012 0.000 0.270 170 A C 1.482 178.747 177.584 -0.531 0.000 1.413 170 A CA 1.419 53.299 52.037 -0.261 0.000 0.866 170 A CB -2.459 16.511 19.000 -0.050 0.000 1.032 170 A HN 1.085 nan 8.150 nan 0.000 0.642 171 G N -2.154 106.003 108.800 -1.071 0.000 2.143 171 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.248 171 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.248 171 G C -0.269 174.534 174.900 -0.161 0.000 0.991 171 G CA 0.962 45.740 45.100 -0.537 0.000 0.689 171 G HN 1.298 nan 8.290 nan 0.000 0.522 172 E N -0.864 119.272 120.200 -0.107 0.000 2.195 172 E HA 0.557 4.900 4.350 -0.012 0.000 0.271 172 E C -0.134 176.527 176.600 0.101 0.000 0.923 172 E CA -1.154 55.272 56.400 0.044 0.000 0.790 172 E CB 2.021 31.770 29.700 0.082 0.000 1.155 172 E HN 0.165 nan 8.360 nan 0.000 0.402 173 L N 5.020 126.368 121.223 0.210 0.000 2.536 173 L HA 0.170 4.503 4.340 -0.012 0.000 0.282 173 L C -0.309 176.686 176.870 0.208 0.000 1.174 173 L CA 0.808 55.782 54.840 0.223 0.000 0.989 173 L CB -0.855 41.399 42.059 0.324 0.000 1.311 173 L HN 0.589 nan 8.230 nan 0.000 0.455 174 R N 2.036 122.527 120.500 -0.016 0.000 2.789 174 R HA 0.345 4.677 4.340 -0.012 0.000 0.279 174 R C -1.570 174.528 176.300 -0.336 0.000 1.010 174 R CA -1.035 54.955 56.100 -0.183 0.000 0.855 174 R CB 0.402 30.613 30.300 -0.149 0.000 1.312 174 R HN 0.135 nan 8.270 nan 0.000 0.479 175 Y N 0.504 120.615 120.300 -0.315 0.000 2.335 175 Y HA 0.389 4.932 4.550 -0.012 0.000 0.323 175 Y C -1.606 174.025 175.900 -0.448 0.000 1.224 175 Y CA -2.209 55.651 58.100 -0.401 0.000 1.241 175 Y CB 1.342 39.644 38.460 -0.263 0.000 1.235 175 Y HN 0.396 nan 8.280 nan 0.000 0.492 176 P HA 0.015 nan 4.420 nan 0.000 0.226 176 P C 0.153 177.316 177.300 -0.228 0.000 1.783 176 P CA 0.173 63.034 63.100 -0.398 0.000 0.980 176 P CB -0.148 31.287 31.700 -0.441 0.000 1.967 177 S N -0.071 115.543 115.700 -0.145 0.000 2.489 177 S HA -0.086 4.377 4.470 -0.012 0.000 0.228 177 S C 0.646 175.335 174.600 0.149 0.000 0.995 177 S CA -0.006 58.203 58.200 0.016 0.000 0.934 177 S CB -1.034 62.194 63.200 0.046 0.000 0.771 177 S HN 0.409 nan 8.310 nan 0.000 0.522 178 Y N 1.689 122.034 120.300 0.074 0.000 2.555 178 Y HA 0.750 5.293 4.550 -0.012 0.000 0.326 178 Y C -0.328 175.624 175.900 0.087 0.000 0.984 178 Y CA -0.979 57.202 58.100 0.136 0.000 1.298 178 Y CB 0.424 39.080 38.460 0.326 0.000 1.094 178 Y HN 0.121 nan 8.280 nan 0.000 0.500 179 T N -1.964 112.677 114.554 0.144 0.000 2.903 179 T HA 0.307 4.650 4.350 -0.012 0.000 0.299 179 T C 0.825 175.563 174.700 0.064 0.000 1.093 179 T CA -0.233 61.910 62.100 0.071 0.000 1.002 179 T CB 1.581 70.457 68.868 0.012 0.000 1.127 179 T HN 0.605 nan 8.240 nan 0.000 0.488 180 T N -0.125 114.454 114.554 0.042 0.000 2.746 180 T HA -0.148 4.195 4.350 -0.012 0.000 0.267 180 T C 2.167 176.876 174.700 0.015 0.000 1.039 180 T CA 1.608 63.722 62.100 0.024 0.000 1.142 180 T CB -1.088 67.787 68.868 0.012 0.000 0.866 180 T HN 0.809 nan 8.240 nan 0.000 0.444 181 S N 1.474 117.180 115.700 0.010 0.000 2.442 181 S HA -0.090 4.372 4.470 -0.012 0.000 0.236 181 S C 1.598 176.204 174.600 0.009 0.000 1.007 181 S CA 1.143 59.345 58.200 0.004 0.000 0.965 181 S CB -0.459 62.738 63.200 -0.004 0.000 0.773 181 S HN 0.467 nan 8.310 nan 0.000 0.504 182 D N 1.036 121.447 120.400 0.020 0.000 2.349 182 D HA 0.241 4.874 4.640 -0.012 0.000 0.214 182 D C 1.305 177.620 176.300 0.025 0.000 1.063 182 D CA 0.463 54.478 54.000 0.024 0.000 0.847 182 D CB -0.277 40.543 40.800 0.034 0.000 0.933 182 D HN 0.465 nan 8.370 nan 0.000 0.513 183 G N 0.788 109.602 108.800 0.024 0.000 2.225 183 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.267 183 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.267 183 G C 0.827 175.748 174.900 0.034 0.000 1.024 183 G CA 1.050 46.161 45.100 0.020 0.000 0.784 183 G HN 0.456 nan 8.290 nan 0.000 0.507 184 T N -2.263 112.329 114.554 0.064 0.000 3.228 184 T HA 0.580 4.923 4.350 -0.012 0.000 0.278 184 T C 1.273 176.069 174.700 0.160 0.000 1.014 184 T CA 0.649 62.814 62.100 0.108 0.000 0.904 184 T CB 1.021 69.966 68.868 0.129 0.000 1.110 184 T HN 1.262 nan 8.240 nan 0.000 0.541 185 G N 0.910 109.765 108.800 0.093 0.000 2.664 185 G HA2 0.349 4.302 3.960 -0.012 0.000 0.242 185 G HA3 0.349 4.302 3.960 -0.012 0.000 0.242 185 G C -0.425 174.437 174.900 -0.064 0.000 1.225 185 G CA -0.765 44.377 45.100 0.071 0.000 0.849 185 G HN 0.528 nan 8.290 nan 0.000 0.581 186 Y N 1.996 122.041 120.300 -0.425 0.000 2.805 186 Y HA 0.231 4.774 4.550 -0.012 0.000 0.337 186 Y C -1.049 174.558 175.900 -0.488 0.000 1.252 186 Y CA -0.964 56.587 58.100 -0.915 0.000 1.515 186 Y CB 1.068 38.779 38.460 -1.250 0.000 1.305 186 Y HN 0.334 nan 8.280 nan 0.000 0.600 187 P HA 0.170 nan 4.420 nan 0.000 0.254 187 P C -0.717 176.380 177.300 -0.337 0.000 1.620 187 P CA -0.101 62.187 63.100 -1.354 0.000 1.050 187 P CB 0.132 31.017 31.700 -1.359 0.000 1.539 188 S N 1.238 116.828 115.700 -0.183 0.000 2.589 188 S HA 0.195 4.658 4.470 -0.012 0.000 0.265 188 S C 0.774 175.488 174.600 0.189 0.000 1.342 188 S CA -0.513 57.699 58.200 0.019 0.000 1.005 188 S CB 0.425 63.629 63.200 0.006 0.000 0.909 188 S HN 0.356 nan 8.310 nan 0.000 0.555 189 R N 0.165 120.732 120.500 0.112 0.000 2.679 189 R HA 0.578 4.911 4.340 -0.012 0.000 0.269 189 R C 0.502 176.849 176.300 0.078 0.000 1.076 189 R CA -0.506 55.643 56.100 0.081 0.000 1.160 189 R CB -0.053 30.265 30.300 0.030 0.000 1.054 189 R HN 0.589 nan 8.270 nan 0.000 0.507 190 G N 0.932 109.741 108.800 0.015 0.000 2.522 190 G HA2 0.338 4.290 3.960 -0.012 0.000 0.304 190 G HA3 0.338 4.290 3.960 -0.012 0.000 0.304 190 G C -0.965 173.872 174.900 -0.105 0.000 1.210 190 G CA -1.012 44.092 45.100 0.007 0.000 0.960 190 G HN 0.497 nan 8.290 nan 0.000 0.497 191 K N -0.363 119.990 120.400 -0.079 0.000 2.207 191 K HA 0.370 4.683 4.320 -0.012 0.000 0.255 191 K C -0.950 175.598 176.600 -0.087 0.000 0.941 191 K CA -0.462 55.781 56.287 -0.072 0.000 0.825 191 K CB 1.929 34.433 32.500 0.007 0.000 1.119 191 K HN 0.350 nan 8.250 nan 0.000 0.430 192 F N 1.658 121.647 119.950 0.065 0.000 2.506 192 F HA -0.005 4.515 4.527 -0.012 0.000 0.351 192 F C 1.360 177.315 175.800 0.259 0.000 1.136 192 F CA 0.250 58.289 58.000 0.065 0.000 1.298 192 F CB 0.644 39.592 39.000 -0.086 0.000 1.145 192 F HN 0.243 nan 8.300 nan 0.000 0.593 193 Q N 3.037 123.087 119.800 0.416 0.000 2.490 193 Q HA 0.379 4.711 4.340 -0.012 0.000 0.397 193 Q C -0.283 176.004 176.000 0.477 0.000 0.937 193 Q CA -0.115 55.954 55.803 0.443 0.000 1.108 193 Q CB 1.190 30.140 28.738 0.353 0.000 1.336 193 Q HN 0.656 nan 8.270 nan 0.000 0.410 194 A N 0.186 123.200 122.820 0.324 0.000 2.959 194 A HA 0.383 4.695 4.320 -0.012 0.000 0.280 194 A C -0.396 177.067 177.584 -0.201 0.000 0.953 194 A CA -0.289 51.843 52.037 0.158 0.000 1.047 194 A CB -0.003 19.155 19.000 0.264 0.000 1.147 194 A HN 0.283 nan 8.150 nan 0.000 0.489 195 Y N 0.425 120.856 120.300 0.219 0.000 2.507 195 Y HA 0.129 4.672 4.550 -0.012 0.000 0.254 195 Y C 1.428 177.418 175.900 0.151 0.000 1.171 195 Y CA 0.250 58.443 58.100 0.155 0.000 1.238 195 Y CB 0.236 38.769 38.460 0.120 0.000 1.148 195 Y HN 0.418 nan 8.280 nan 0.000 0.525 196 T N -2.082 112.612 114.554 0.233 0.000 2.898 196 T HA 0.043 4.386 4.350 -0.012 0.000 0.301 196 T C 1.145 175.937 174.700 0.153 0.000 1.049 196 T CA -0.547 61.652 62.100 0.164 0.000 1.095 196 T CB 1.271 70.178 68.868 0.065 0.000 0.976 196 T HN 0.122 nan 8.240 nan 0.000 0.539 197 E N 0.534 120.818 120.200 0.140 0.000 2.160 197 E HA -0.104 4.239 4.350 -0.012 0.000 0.195 197 E C 1.420 178.116 176.600 0.160 0.000 0.991 197 E CA 0.856 57.336 56.400 0.133 0.000 0.810 197 E CB -0.430 29.343 29.700 0.121 0.000 0.742 197 E HN 0.789 nan 8.360 nan 0.000 0.466 198 F N 1.522 121.486 119.950 0.023 0.000 2.146 198 F HA -0.087 4.432 4.527 -0.012 0.000 0.298 198 F C 2.259 178.117 175.800 0.097 0.000 1.096 198 F CA 1.234 59.255 58.000 0.035 0.000 1.275 198 F CB -0.336 38.655 39.000 -0.014 0.000 1.008 198 F HN -0.012 nan 8.300 nan 0.000 0.480 199 A N 0.280 123.175 122.820 0.125 0.000 1.902 199 A HA -0.193 4.120 4.320 -0.012 0.000 0.217 199 A C 2.249 179.882 177.584 0.081 0.000 1.181 199 A CA 1.776 53.913 52.037 0.166 0.000 0.623 199 A CB -0.658 18.508 19.000 0.278 0.000 0.818 199 A HN 0.436 nan 8.150 nan 0.000 0.443 200 K N 0.071 120.494 120.400 0.038 0.000 2.103 200 K HA -0.096 4.217 4.320 -0.012 0.000 0.207 200 K C 2.311 178.894 176.600 -0.029 0.000 1.048 200 K CA 1.587 57.882 56.287 0.012 0.000 0.930 200 K CB -0.205 32.319 32.500 0.040 0.000 0.716 200 K HN 0.438 nan 8.250 nan 0.000 0.444 201 S N 0.968 116.634 115.700 -0.057 0.000 2.368 201 S HA -0.071 4.391 4.470 -0.012 0.000 0.224 201 S C 1.681 176.200 174.600 -0.134 0.000 1.029 201 S CA 1.063 59.209 58.200 -0.090 0.000 0.988 201 S CB -0.019 63.131 63.200 -0.083 0.000 0.838 201 S HN 0.194 nan 8.310 nan 0.000 0.462 202 K N 1.113 121.405 120.400 -0.180 0.000 2.097 202 K HA 0.049 4.362 4.320 -0.012 0.000 0.205 202 K C 1.712 178.284 176.600 -0.047 0.000 1.050 202 K CA 0.830 57.092 56.287 -0.042 0.000 0.938 202 K CB -0.783 31.760 32.500 0.072 0.000 0.718 202 K HN 0.414 nan 8.250 nan 0.000 0.442 203 F N 2.495 122.073 119.950 -0.621 0.000 2.113 203 F HA -0.096 4.423 4.527 -0.012 0.000 0.297 203 F C 2.519 178.079 175.800 -0.400 0.000 1.103 203 F CA 1.285 58.535 58.000 -1.250 0.000 1.248 203 F CB -0.402 37.731 39.000 -1.445 0.000 0.999 203 F HN -0.075 nan 8.300 nan 0.000 0.475 204 R N 0.316 120.559 120.500 -0.429 0.000 2.094 204 R HA -0.205 4.128 4.340 -0.012 0.000 0.239 204 R C 2.437 178.602 176.300 -0.225 0.000 1.137 204 R CA 2.183 58.079 56.100 -0.340 0.000 0.943 204 R CB -0.792 29.413 30.300 -0.158 0.000 0.850 204 R HN 0.451 nan 8.270 nan 0.000 0.433 205 L N -0.594 120.554 121.223 -0.125 0.000 2.083 205 L HA -0.205 4.128 4.340 -0.012 0.000 0.209 205 L C 2.229 179.093 176.870 -0.009 0.000 1.083 205 L CA 1.614 56.422 54.840 -0.052 0.000 0.752 205 L CB -0.374 41.681 42.059 -0.007 0.000 0.899 205 L HN 0.416 nan 8.230 nan 0.000 0.433 206 W N -0.556 120.644 121.300 -0.167 0.000 2.358 206 W HA -0.192 4.461 4.660 -0.012 0.000 0.303 206 W C 2.203 178.636 176.519 -0.143 0.000 1.208 206 W CA 1.720 59.016 57.345 -0.080 0.000 1.274 206 W CB -0.215 29.260 29.460 0.026 0.000 1.138 206 W HN -0.162 nan 8.180 nan 0.000 0.515 207 V N 1.389 121.291 119.914 -0.020 0.000 2.261 207 V HA -0.346 3.766 4.120 -0.012 0.000 0.246 207 V C 2.340 178.294 176.094 -0.234 0.000 1.047 207 V CA 2.187 64.404 62.300 -0.139 0.000 1.015 207 V CB -1.216 30.495 31.823 -0.186 0.000 0.642 207 V HN 0.241 nan 8.190 nan 0.000 0.446 208 L N 0.603 121.708 121.223 -0.197 0.000 2.131 208 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 208 L C 2.502 179.260 176.870 -0.187 0.000 1.092 208 L CA 1.942 56.684 54.840 -0.163 0.000 0.759 208 L CB -0.852 41.128 42.059 -0.132 0.000 0.903 208 L HN 0.512 nan 8.230 nan 0.000 0.435 209 N N 0.972 119.533 118.700 -0.231 0.000 2.244 209 N HA -0.235 4.498 4.740 -0.012 0.000 0.183 209 N C 1.911 177.211 175.510 -0.351 0.000 1.016 209 N CA 1.256 54.160 53.050 -0.244 0.000 0.866 209 N CB 0.163 38.518 38.487 -0.219 0.000 0.980 209 N HN 0.372 nan 8.380 nan 0.000 0.430 210 K N -0.677 119.393 120.400 -0.551 0.000 2.186 210 K HA -0.086 4.227 4.320 -0.012 0.000 0.202 210 K C 0.743 176.935 176.600 -0.679 0.000 1.052 210 K CA 0.904 56.753 56.287 -0.730 0.000 0.965 210 K CB 0.007 31.819 32.500 -1.147 0.000 0.746 210 K HN 0.230 nan 8.250 nan 0.000 0.457 211 Y N -0.822 119.314 120.300 -0.275 0.000 2.467 211 Y HA 0.237 4.779 4.550 -0.012 0.000 0.250 211 Y C 1.473 177.261 175.900 -0.186 0.000 1.155 211 Y CA -0.055 57.909 58.100 -0.227 0.000 1.249 211 Y CB 1.356 39.642 38.460 -0.290 0.000 1.146 211 Y HN 0.345 nan 8.280 nan 0.000 0.524 212 G N 0.869 109.625 108.800 -0.074 0.000 2.855 212 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.231 212 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.231 212 G C 0.447 175.308 174.900 -0.065 0.000 1.242 212 G CA 0.729 45.788 45.100 -0.070 0.000 0.789 212 G HN 0.553 nan 8.290 nan 0.000 0.517 213 S N -0.973 114.690 115.700 -0.062 0.000 2.595 213 S HA 0.685 5.148 4.470 -0.012 0.000 0.281 213 S C 0.579 175.107 174.600 -0.120 0.000 1.117 213 S CA 0.177 58.328 58.200 -0.081 0.000 0.873 213 S CB 2.019 65.178 63.200 -0.069 0.000 1.108 213 S HN 1.260 nan 8.310 nan 0.000 0.477 214 L N 2.068 123.217 121.223 -0.123 0.000 2.191 214 L HA 0.010 4.343 4.340 -0.012 0.000 0.212 214 L C 1.986 178.756 176.870 -0.167 0.000 1.103 214 L CA 2.316 57.062 54.840 -0.156 0.000 0.769 214 L CB -1.358 40.633 42.059 -0.112 0.000 0.908 214 L HN 0.963 nan 8.230 nan 0.000 0.438 215 N N -0.649 117.976 118.700 -0.125 0.000 2.058 215 N HA -0.218 4.515 4.740 -0.012 0.000 0.191 215 N C 1.728 177.147 175.510 -0.152 0.000 1.037 215 N CA 1.648 54.630 53.050 -0.113 0.000 0.848 215 N CB -0.084 38.356 38.487 -0.078 0.000 1.021 215 N HN 0.319 nan 8.380 nan 0.000 0.422 216 E N -0.184 119.922 120.200 -0.156 0.000 2.268 216 E HA -0.060 4.283 4.350 -0.012 0.000 0.195 216 E C 2.053 178.384 176.600 -0.449 0.000 0.995 216 E CA 0.371 56.656 56.400 -0.191 0.000 0.836 216 E CB -0.115 29.544 29.700 -0.068 0.000 0.763 216 E HN 0.310 nan 8.360 nan 0.000 0.491 217 V N 2.117 121.719 119.914 -0.519 0.000 2.307 217 V HA -0.206 3.907 4.120 -0.012 0.000 0.245 217 V C 1.935 177.594 176.094 -0.725 0.000 1.045 217 V CA 1.437 63.171 62.300 -0.943 0.000 1.024 217 V CB -0.449 30.894 31.823 -0.800 0.000 0.651 217 V HN 0.202 nan 8.190 nan 0.000 0.449 218 N N 0.183 118.661 118.700 -0.370 0.000 2.289 218 N HA -0.164 4.568 4.740 -0.012 0.000 0.184 218 N C 1.830 177.260 175.510 -0.133 0.000 1.016 218 N CA 1.268 54.215 53.050 -0.172 0.000 0.872 218 N CB -0.220 38.202 38.487 -0.108 0.000 0.973 218 N HN 0.528 nan 8.380 nan 0.000 0.433 219 K N 0.726 121.012 120.400 -0.190 0.000 2.031 219 K HA 0.059 4.372 4.320 -0.012 0.000 0.205 219 K C 1.872 178.401 176.600 -0.118 0.000 1.049 219 K CA 1.014 57.225 56.287 -0.125 0.000 0.939 219 K CB 0.002 32.432 32.500 -0.116 0.000 0.717 219 K HN 0.043 nan 8.250 nan 0.000 0.438 220 A N 0.215 122.871 122.820 -0.272 0.000 1.929 220 A HA -0.115 4.198 4.320 -0.012 0.000 0.216 220 A C 1.370 179.026 177.584 0.120 0.000 1.176 220 A CA 0.920 52.844 52.037 -0.190 0.000 0.628 220 A CB -0.597 18.024 19.000 -0.632 0.000 0.816 220 A HN 0.500 nan 8.150 nan 0.000 0.444 221 W N -0.935 120.273 121.300 -0.154 0.000 3.197 221 W HA 0.365 5.018 4.660 -0.012 0.000 0.274 221 W C 1.504 178.009 176.519 -0.023 0.000 1.297 221 W CA -0.025 57.301 57.345 -0.031 0.000 1.662 221 W CB -0.938 28.526 29.460 0.007 0.000 1.106 221 W HN 0.557 nan 8.180 nan 0.000 0.663 222 G N 1.874 110.768 108.800 0.156 0.000 2.295 222 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.287 222 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.287 222 G C 0.349 175.296 174.900 0.080 0.000 1.055 222 G CA 0.814 45.964 45.100 0.083 0.000 0.922 222 G HN 0.254 nan 8.290 nan 0.000 0.503 223 T N -3.323 111.289 114.554 0.096 0.000 2.905 223 T HA 0.774 5.116 4.350 -0.012 0.000 0.283 223 T C 0.201 174.918 174.700 0.029 0.000 1.031 223 T CA -0.787 61.358 62.100 0.075 0.000 1.002 223 T CB 2.131 71.087 68.868 0.147 0.000 1.200 223 T HN 0.141 nan 8.240 nan 0.000 0.560 224 K N 0.909 121.320 120.400 0.017 0.000 3.237 224 K HA 0.346 4.659 4.320 -0.012 0.000 0.197 224 K C -0.573 176.026 176.600 -0.002 0.000 1.133 224 K CA -0.310 55.977 56.287 -0.001 0.000 0.944 224 K CB 0.242 32.740 32.500 -0.004 0.000 0.952 224 K HN 0.459 nan 8.250 nan 0.000 0.515 225 L N 1.726 122.951 121.223 0.003 0.000 2.462 225 L HA 0.035 4.368 4.340 -0.012 0.000 0.272 225 L C 1.552 178.413 176.870 -0.015 0.000 1.166 225 L CA -0.186 54.655 54.840 0.003 0.000 0.880 225 L CB 0.272 42.340 42.059 0.015 0.000 1.142 225 L HN 0.321 nan 8.230 nan 0.000 0.473 226 I N 2.074 122.638 120.570 -0.011 0.000 2.277 226 I HA -0.068 4.095 4.170 -0.012 0.000 0.243 226 I C 1.157 177.262 176.117 -0.019 0.000 1.094 226 I CA 0.987 62.279 61.300 -0.015 0.000 1.393 226 I CB 0.250 38.244 38.000 -0.010 0.000 1.078 226 I HN 0.707 nan 8.210 nan 0.000 0.417 227 S N -1.093 114.598 115.700 -0.015 0.000 2.599 227 S HA 0.405 4.868 4.470 -0.012 0.000 0.294 227 S C 0.537 175.123 174.600 -0.023 0.000 1.094 227 S CA -0.697 57.492 58.200 -0.019 0.000 0.931 227 S CB 1.281 64.475 63.200 -0.010 0.000 1.093 227 S HN 0.285 nan 8.310 nan 0.000 0.488 228 E N -0.080 120.099 120.200 -0.034 0.000 2.268 228 E HA -0.057 4.286 4.350 -0.012 0.000 0.195 228 E C 1.051 177.634 176.600 -0.028 0.000 0.995 228 E CA 0.508 56.879 56.400 -0.047 0.000 0.836 228 E CB -0.305 29.360 29.700 -0.057 0.000 0.763 228 E HN 0.416 nan 8.360 nan 0.000 0.491 229 L N 0.344 121.560 121.223 -0.012 0.000 2.465 229 L HA -0.029 4.303 4.340 -0.012 0.000 0.224 229 L C 1.975 178.855 176.870 0.017 0.000 1.145 229 L CA 0.862 55.703 54.840 0.003 0.000 0.834 229 L CB -0.269 41.794 42.059 0.006 0.000 0.944 229 L HN 0.032 nan 8.230 nan 0.000 0.451 230 A N -1.300 121.531 122.820 0.017 0.000 2.178 230 A HA 0.166 4.479 4.320 -0.012 0.000 0.211 230 A C 1.177 178.805 177.584 0.073 0.000 1.157 230 A CA -0.094 51.963 52.037 0.033 0.000 0.780 230 A CB -0.441 18.572 19.000 0.022 0.000 0.828 230 A HN 0.233 nan 8.150 nan 0.000 0.476 231 I N 1.570 122.189 120.570 0.081 0.000 2.421 231 I HA 0.254 4.417 4.170 -0.012 0.000 0.291 231 I C -0.460 175.768 176.117 0.185 0.000 1.089 231 I CA 0.475 61.877 61.300 0.170 0.000 1.354 231 I CB 0.193 38.214 38.000 0.035 0.000 1.413 231 I HN 0.193 nan 8.210 nan 0.000 0.513 232 L N 7.518 128.923 121.223 0.303 0.000 2.502 232 L HA 0.587 4.920 4.340 -0.012 0.000 0.253 232 L C -2.576 174.456 176.870 0.269 0.000 1.070 232 L CA -1.937 53.058 54.840 0.258 0.000 0.871 232 L CB 2.186 44.307 42.059 0.103 0.000 1.487 232 L HN 0.274 nan 8.230 nan 0.000 0.408 233 P HA 0.266 nan 4.420 nan 0.000 0.276 233 P C -2.625 174.402 177.300 -0.455 0.000 1.261 233 P CA -1.401 61.328 63.100 -0.618 0.000 0.800 233 P CB -0.235 30.979 31.700 -0.811 0.000 1.066 234 P HA -0.066 nan 4.420 nan 0.000 0.260 234 P C 0.831 178.054 177.300 -0.129 0.000 1.172 234 P CA 0.698 63.513 63.100 -0.474 0.000 0.760 234 P CB 0.081 31.221 31.700 -0.934 0.000 0.773 235 S N 1.270 116.930 115.700 -0.067 0.000 2.387 235 S HA -0.072 4.390 4.470 -0.012 0.000 0.226 235 S C 0.719 175.308 174.600 -0.018 0.000 1.026 235 S CA 0.775 58.965 58.200 -0.016 0.000 0.972 235 S CB -0.201 62.983 63.200 -0.026 0.000 0.814 235 S HN 0.452 nan 8.310 nan 0.000 0.477 236 D N 0.785 121.188 120.400 0.005 0.000 2.462 236 D HA 0.491 5.124 4.640 -0.012 0.000 0.245 236 D C 1.066 177.431 176.300 0.109 0.000 1.122 236 D CA -0.227 53.797 54.000 0.039 0.000 0.864 236 D CB 1.196 42.022 40.800 0.043 0.000 1.098 236 D HN 0.152 nan 8.370 nan 0.000 0.541 237 G N 3.100 111.977 108.800 0.128 0.000 2.442 237 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.219 237 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.219 237 G C 1.140 176.215 174.900 0.292 0.000 1.141 237 G CA 0.788 46.057 45.100 0.281 0.000 0.763 237 G HN 0.585 nan 8.290 nan 0.000 0.554 238 E N -0.434 119.867 120.200 0.169 0.000 2.047 238 E HA -0.187 4.155 4.350 -0.012 0.000 0.191 238 E C 2.498 179.184 176.600 0.144 0.000 0.987 238 E CA 1.176 57.655 56.400 0.133 0.000 0.799 238 E CB -0.116 29.632 29.700 0.081 0.000 0.752 238 E HN 0.359 nan 8.360 nan 0.000 0.449 239 Q N -0.120 119.761 119.800 0.136 0.000 2.084 239 Q HA -0.165 4.168 4.340 -0.012 0.000 0.202 239 Q C 1.777 177.874 176.000 0.161 0.000 0.978 239 Q CA 1.602 57.475 55.803 0.117 0.000 0.844 239 Q CB -0.464 28.328 28.738 0.089 0.000 0.898 239 Q HN 0.387 nan 8.270 nan 0.000 0.426 240 F N -0.307 119.695 119.950 0.087 0.000 2.134 240 F HA -0.119 4.400 4.527 -0.012 0.000 0.299 240 F C 1.476 177.417 175.800 0.235 0.000 1.097 240 F CA 1.209 59.276 58.000 0.112 0.000 1.264 240 F CB -0.041 38.974 39.000 0.026 0.000 1.001 240 F HN 0.070 nan 8.300 nan 0.000 0.479 241 L N -0.712 120.674 121.223 0.272 0.000 2.291 241 L HA -0.173 4.160 4.340 -0.012 0.000 0.214 241 L C 2.355 179.288 176.870 0.106 0.000 1.120 241 L CA 0.747 55.665 54.840 0.130 0.000 0.799 241 L CB -0.478 41.659 42.059 0.130 0.000 0.925 241 L HN 0.250 nan 8.230 nan 0.000 0.446 242 M N 0.192 119.878 119.600 0.143 0.000 2.160 242 M HA -0.103 4.370 4.480 -0.012 0.000 0.264 242 M C 1.409 177.819 176.300 0.183 0.000 1.073 242 M CA 1.804 57.184 55.300 0.133 0.000 1.142 242 M CB -0.015 32.630 32.600 0.075 0.000 1.358 242 M HN 0.437 nan 8.290 nan 0.000 0.422 243 N N -2.311 116.430 118.700 0.070 0.000 1.893 243 N HA 0.051 4.784 4.740 -0.012 0.000 0.232 243 N C 1.197 176.520 175.510 -0.312 0.000 1.392 243 N CA 0.626 53.586 53.050 -0.150 0.000 0.801 243 N CB -0.913 37.512 38.487 -0.103 0.000 1.084 243 N HN 0.148 nan 8.380 nan 0.000 0.479 244 G N 1.077 109.745 108.800 -0.221 0.000 2.432 244 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.219 244 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.219 244 G C 1.258 175.804 174.900 -0.591 0.000 1.135 244 G CA 1.223 46.158 45.100 -0.276 0.000 0.767 244 G HN 0.548 nan 8.290 nan 0.000 0.550 245 Y N 0.217 119.936 120.300 -0.967 0.000 2.465 245 Y HA 0.137 4.680 4.550 -0.012 0.000 0.289 245 Y C 2.074 177.789 175.900 -0.308 0.000 1.150 245 Y CA 0.513 58.120 58.100 -0.821 0.000 1.293 245 Y CB -0.395 37.697 38.460 -0.613 0.000 0.977 245 Y HN 0.121 nan 8.280 nan 0.000 0.556 246 L N 0.788 121.491 121.223 -0.867 0.000 2.395 246 L HA -0.000 4.333 4.340 -0.012 0.000 0.218 246 L C 1.487 178.206 176.870 -0.251 0.000 1.130 246 L CA 0.383 54.874 54.840 -0.582 0.000 0.826 246 L CB -0.510 41.180 42.059 -0.616 0.000 0.941 246 L HN 0.346 nan 8.230 nan 0.000 0.451 247 S N -1.043 114.543 115.700 -0.190 0.000 2.632 247 S HA 0.094 4.556 4.470 -0.012 0.000 0.267 247 S C 0.889 175.483 174.600 -0.011 0.000 1.276 247 S CA -0.610 57.550 58.200 -0.067 0.000 0.998 247 S CB 1.270 64.455 63.200 -0.026 0.000 0.953 247 S HN 0.066 nan 8.310 nan 0.000 0.547 248 M N 1.028 120.655 119.600 0.045 0.000 2.159 248 M HA -0.015 4.458 4.480 -0.012 0.000 0.263 248 M C 1.701 178.012 176.300 0.019 0.000 1.063 248 M CA 1.585 56.966 55.300 0.136 0.000 1.110 248 M CB -1.322 31.448 32.600 0.283 0.000 1.374 248 M HN 0.897 nan 8.290 nan 0.000 0.411 249 Y N -0.143 119.869 120.300 -0.480 0.000 2.128 249 Y HA -0.069 4.474 4.550 -0.012 0.000 0.284 249 Y C 2.000 177.761 175.900 -0.231 0.000 1.154 249 Y CA 2.078 59.571 58.100 -1.011 0.000 1.149 249 Y CB -1.059 36.757 38.460 -1.073 0.000 0.976 249 Y HN 0.236 nan 8.280 nan 0.000 0.505 250 G N 0.260 108.956 108.800 -0.174 0.000 2.418 250 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.217 250 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.217 250 G C 1.661 176.622 174.900 0.102 0.000 1.158 250 G CA 0.953 46.077 45.100 0.041 0.000 0.771 250 G HN 0.420 nan 8.290 nan 0.000 0.545 251 K N 0.219 120.665 120.400 0.077 0.000 2.097 251 K HA -0.059 4.254 4.320 -0.012 0.000 0.206 251 K C 2.091 178.809 176.600 0.197 0.000 1.049 251 K CA 1.302 57.672 56.287 0.139 0.000 0.933 251 K CB -0.064 32.520 32.500 0.142 0.000 0.717 251 K HN 0.136 nan 8.250 nan 0.000 0.442 252 D N -0.039 120.522 120.400 0.267 0.000 2.103 252 D HA -0.156 4.477 4.640 -0.012 0.000 0.199 252 D C 1.735 178.202 176.300 0.278 0.000 0.978 252 D CA 0.951 55.244 54.000 0.488 0.000 0.829 252 D CB -0.303 41.009 40.800 0.853 0.000 0.981 252 D HN 0.148 nan 8.370 nan 0.000 0.464 253 Y N 1.497 121.748 120.300 -0.081 0.000 2.128 253 Y HA -0.161 4.382 4.550 -0.012 0.000 0.284 253 Y C 2.170 177.948 175.900 -0.204 0.000 1.154 253 Y CA 1.409 59.250 58.100 -0.433 0.000 1.149 253 Y CB -0.463 37.409 38.460 -0.981 0.000 0.976 253 Y HN -0.092 nan 8.280 nan 0.000 0.505 254 L N 0.124 121.292 121.223 -0.093 0.000 2.131 254 L HA -0.197 4.136 4.340 -0.012 0.000 0.210 254 L C 2.573 179.433 176.870 -0.018 0.000 1.092 254 L CA 1.795 56.632 54.840 -0.005 0.000 0.759 254 L CB -0.562 41.612 42.059 0.193 0.000 0.903 254 L HN 0.349 nan 8.230 nan 0.000 0.435 255 E N -0.280 119.920 120.200 0.000 0.000 2.047 255 E HA -0.272 4.070 4.350 -0.012 0.000 0.191 255 E C 2.103 178.624 176.600 -0.131 0.000 0.987 255 E CA 1.390 57.803 56.400 0.021 0.000 0.799 255 E CB -0.198 29.606 29.700 0.175 0.000 0.752 255 E HN 0.484 nan 8.360 nan 0.000 0.449 256 W N 0.347 121.273 121.300 -0.624 0.000 2.355 256 W HA -0.258 4.395 4.660 -0.011 0.000 0.309 256 W C 2.013 178.240 176.519 -0.486 0.000 1.206 256 W CA 1.839 58.636 57.345 -0.914 0.000 1.284 256 W CB -0.734 27.989 29.460 -1.227 0.000 1.145 256 W HN 0.174 nan 8.180 nan 0.000 0.502 257 Y N 1.355 121.257 120.300 -0.665 0.000 2.128 257 Y HA -0.330 4.213 4.550 -0.012 0.000 0.284 257 Y C 2.817 178.513 175.900 -0.339 0.000 1.154 257 Y CA 2.910 60.580 58.100 -0.716 0.000 1.149 257 Y CB -1.050 36.982 38.460 -0.714 0.000 0.976 257 Y HN 0.228 nan 8.280 nan 0.000 0.505 258 Q N -0.773 118.942 119.800 -0.142 0.000 2.123 258 Q HA -0.051 4.282 4.340 -0.012 0.000 0.199 258 Q C 2.430 178.366 176.000 -0.107 0.000 0.966 258 Q CA 1.177 56.942 55.803 -0.063 0.000 0.845 258 Q CB -0.528 28.246 28.738 0.059 0.000 0.907 258 Q HN 0.564 nan 8.270 nan 0.000 0.439 259 G N 1.776 110.484 108.800 -0.153 0.000 2.505 259 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.220 259 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.220 259 G C 1.364 176.142 174.900 -0.203 0.000 1.145 259 G CA 0.997 46.021 45.100 -0.126 0.000 0.761 259 G HN 0.348 nan 8.290 nan 0.000 0.571 260 I N 0.923 121.257 120.570 -0.393 0.000 2.208 260 I HA -0.126 4.037 4.170 -0.012 0.000 0.245 260 I C 2.854 178.840 176.117 -0.220 0.000 1.097 260 I CA 0.890 61.977 61.300 -0.356 0.000 1.363 260 I CB -1.173 36.526 38.000 -0.502 0.000 1.051 260 I HN 0.193 nan 8.210 nan 0.000 0.413 261 L N 0.120 121.211 121.223 -0.220 0.000 2.093 261 L HA -0.186 4.147 4.340 -0.012 0.000 0.208 261 L C 2.469 179.326 176.870 -0.022 0.000 1.085 261 L CA 1.230 55.994 54.840 -0.126 0.000 0.755 261 L CB -0.585 41.412 42.059 -0.103 0.000 0.904 261 L HN 0.277 nan 8.230 nan 0.000 0.435 262 E N 0.072 120.256 120.200 -0.027 0.000 2.110 262 E HA -0.182 4.160 4.350 -0.012 0.000 0.193 262 E C 1.917 178.491 176.600 -0.043 0.000 0.988 262 E CA 1.022 57.407 56.400 -0.025 0.000 0.804 262 E CB -0.052 29.643 29.700 -0.009 0.000 0.745 262 E HN 0.457 nan 8.360 nan 0.000 0.458 263 N N 0.221 118.904 118.700 -0.028 0.000 2.188 263 N HA -0.157 4.576 4.740 -0.012 0.000 0.184 263 N C 1.719 177.227 175.510 -0.004 0.000 1.018 263 N CA 1.035 54.077 53.050 -0.014 0.000 0.858 263 N CB -0.404 38.080 38.487 -0.005 0.000 0.989 263 N HN 0.242 nan 8.380 nan 0.000 0.426 264 H N 0.770 119.775 119.070 -0.109 0.000 2.353 264 H HA -0.003 4.546 4.556 -0.012 0.000 0.300 264 H C 1.608 176.875 175.328 -0.103 0.000 1.090 264 H CA 2.036 58.019 56.048 -0.110 0.000 1.327 264 H CB -0.360 29.327 29.762 -0.124 0.000 1.383 264 H HN 0.058 nan 8.280 nan 0.000 0.508 265 T N 0.598 115.063 114.554 -0.148 0.000 2.720 265 T HA -0.142 4.201 4.350 -0.012 0.000 0.268 265 T C 1.900 176.464 174.700 -0.227 0.000 1.037 265 T CA 1.743 63.668 62.100 -0.293 0.000 1.144 265 T CB -0.084 68.522 68.868 -0.435 0.000 0.864 265 T HN 0.386 nan 8.240 nan 0.000 0.444 266 K N 0.285 120.597 120.400 -0.146 0.000 2.097 266 K HA 0.006 4.318 4.320 -0.012 0.000 0.205 266 K C 2.176 178.735 176.600 -0.067 0.000 1.050 266 K CA 0.764 56.999 56.287 -0.086 0.000 0.938 266 K CB -0.298 32.171 32.500 -0.052 0.000 0.718 266 K HN 0.137 nan 8.250 nan 0.000 0.442 267 L N 1.925 123.092 121.223 -0.094 0.000 2.005 267 L HA -0.115 4.218 4.340 -0.012 0.000 0.207 267 L C 2.048 178.870 176.870 -0.080 0.000 1.072 267 L CA 1.436 56.224 54.840 -0.085 0.000 0.744 267 L CB -0.443 41.556 42.059 -0.100 0.000 0.895 267 L HN 0.220 nan 8.230 nan 0.000 0.433 268 I N -3.131 117.349 120.570 -0.151 0.000 2.394 268 I HA -0.017 4.146 4.170 -0.012 0.000 0.251 268 I C 2.276 178.440 176.117 0.078 0.000 1.136 268 I CA 1.331 62.633 61.300 0.002 0.000 1.425 268 I CB -1.541 36.450 38.000 -0.015 0.000 1.079 268 I HN 0.222 nan 8.210 nan 0.000 0.425 269 G N 1.145 109.946 108.800 0.001 0.000 2.421 269 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.216 269 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.216 269 G C 1.579 176.582 174.900 0.172 0.000 1.171 269 G CA 1.037 46.175 45.100 0.064 0.000 0.775 269 G HN 0.620 nan 8.290 nan 0.000 0.543 270 E N 0.118 120.389 120.200 0.118 0.000 2.038 270 E HA -0.106 4.237 4.350 -0.012 0.000 0.195 270 E C 2.575 179.243 176.600 0.113 0.000 1.000 270 E CA 0.797 57.265 56.400 0.115 0.000 0.803 270 E CB -0.252 29.477 29.700 0.048 0.000 0.750 270 E HN 0.443 nan 8.360 nan 0.000 0.448 271 L N 0.395 121.679 121.223 0.100 0.000 2.042 271 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 271 L C 2.708 179.686 176.870 0.180 0.000 1.076 271 L CA 1.223 56.136 54.840 0.121 0.000 0.749 271 L CB -0.504 41.611 42.059 0.094 0.000 0.893 271 L HN 0.247 nan 8.230 nan 0.000 0.432 272 A N -1.192 121.742 122.820 0.189 0.000 1.897 272 A HA -0.191 4.122 4.320 -0.012 0.000 0.215 272 A C 2.139 179.696 177.584 -0.045 0.000 1.181 272 A CA 1.117 53.144 52.037 -0.016 0.000 0.620 272 A CB -0.683 18.262 19.000 -0.091 0.000 0.821 272 A HN 0.389 nan 8.150 nan 0.000 0.443 273 H N 0.342 119.455 119.070 0.071 0.000 2.353 273 H HA -0.082 4.467 4.556 -0.013 0.000 0.300 273 H C 1.779 177.122 175.328 0.024 0.000 1.090 273 H CA 1.711 57.801 56.048 0.070 0.000 1.327 273 H CB -0.151 29.640 29.762 0.048 0.000 1.383 273 H HN 0.440 nan 8.280 nan 0.000 0.508 274 N N 0.666 119.428 118.700 0.103 0.000 2.188 274 N HA -0.082 4.651 4.740 -0.012 0.000 0.184 274 N C 1.988 177.464 175.510 -0.056 0.000 1.018 274 N CA 1.152 54.219 53.050 0.028 0.000 0.858 274 N CB -0.303 38.194 38.487 0.016 0.000 0.989 274 N HN 0.315 nan 8.380 nan 0.000 0.426 275 A N -0.682 122.014 122.820 -0.206 0.000 1.970 275 A HA 0.130 4.443 4.320 -0.012 0.000 0.216 275 A C 1.524 178.857 177.584 -0.419 0.000 1.170 275 A CA 0.678 52.453 52.037 -0.436 0.000 0.645 275 A CB -0.347 18.191 19.000 -0.770 0.000 0.816 275 A HN 0.269 nan 8.150 nan 0.000 0.447 276 F N -1.045 118.979 119.950 0.124 0.000 2.680 276 F HA 0.096 4.616 4.527 -0.012 0.000 0.290 276 F C 1.682 177.601 175.800 0.198 0.000 1.114 276 F CA -0.135 58.000 58.000 0.225 0.000 1.333 276 F CB 0.109 39.184 39.000 0.124 0.000 1.091 276 F HN 0.026 nan 8.300 nan 0.000 0.606 277 D N 0.794 121.368 120.400 0.290 0.000 2.126 277 D HA -0.206 4.427 4.640 -0.012 0.000 0.190 277 D C 2.414 178.794 176.300 0.134 0.000 1.001 277 D CA 2.559 56.691 54.000 0.219 0.000 0.841 277 D CB -0.818 40.099 40.800 0.195 0.000 0.949 277 D HN 0.292 nan 8.370 nan 0.000 0.446 278 T N -2.326 112.274 114.554 0.077 0.000 2.857 278 T HA -0.086 4.256 4.350 -0.012 0.000 0.266 278 T C 1.996 176.670 174.700 -0.042 0.000 1.048 278 T CA 1.818 63.926 62.100 0.014 0.000 1.139 278 T CB -0.718 68.144 68.868 -0.009 0.000 0.874 278 T HN 0.039 nan 8.240 nan 0.000 0.455 279 T N 1.045 115.548 114.554 -0.086 0.000 2.732 279 T HA 0.145 4.488 4.350 -0.012 0.000 0.261 279 T C 1.433 175.854 174.700 -0.465 0.000 1.040 279 T CA 1.151 63.045 62.100 -0.344 0.000 1.145 279 T CB -0.449 68.082 68.868 -0.560 0.000 0.866 279 T HN 0.465 nan 8.240 nan 0.000 0.427 280 F N 0.797 120.789 119.950 0.070 0.000 2.437 280 F HA 0.260 4.779 4.527 -0.014 0.000 0.288 280 F C 1.015 176.832 175.800 0.028 0.000 1.085 280 F CA -0.431 57.592 58.000 0.038 0.000 1.430 280 F CB -0.406 38.607 39.000 0.022 0.000 1.120 280 F HN -0.013 nan 8.300 nan 0.000 0.556 281 Q N 0.744 120.670 119.800 0.210 0.000 2.463 281 Q HA -0.144 4.189 4.340 -0.012 0.000 0.299 281 Q C -0.800 175.269 176.000 0.116 0.000 1.353 281 Q CA 0.365 56.248 55.803 0.134 0.000 0.828 281 Q CB -2.123 26.662 28.738 0.079 0.000 1.157 281 Q HN 0.349 nan 8.270 nan 0.000 0.436 282 V N -3.903 116.080 119.914 0.114 0.000 2.960 282 V HA 0.859 4.971 4.120 -0.012 0.000 0.315 282 V C -2.138 173.953 176.094 -0.005 0.000 1.087 282 V CA -2.390 59.931 62.300 0.035 0.000 0.982 282 V CB 1.670 33.480 31.823 -0.021 0.000 1.039 282 V HN 0.014 nan 8.190 nan 0.000 0.437 283 P HA 0.443 nan 4.420 nan 0.000 0.271 283 P C -0.834 176.372 177.300 -0.156 0.000 1.218 283 P CA 0.100 63.170 63.100 -0.051 0.000 0.780 283 P CB 0.847 32.516 31.700 -0.053 0.000 0.901 284 I N 0.872 121.364 120.570 -0.131 0.000 2.509 284 I HA 0.623 4.785 4.170 -0.012 0.000 0.293 284 I C 0.694 176.739 176.117 -0.121 0.000 1.020 284 I CA -0.475 60.693 61.300 -0.221 0.000 1.088 284 I CB 2.332 40.145 38.000 -0.312 0.000 1.267 284 I HN 0.426 nan 8.210 nan 0.000 0.430 285 G N 3.346 112.074 108.800 -0.121 0.000 2.733 285 G HA2 0.892 4.845 3.960 -0.012 0.000 0.288 285 G HA3 0.892 4.845 3.960 -0.012 0.000 0.288 285 G C -1.836 173.242 174.900 0.297 0.000 1.373 285 G CA -0.617 44.553 45.100 0.116 0.000 0.895 285 G HN 0.812 nan 8.290 nan 0.000 0.479 286 A N -0.342 122.717 122.820 0.399 0.000 2.594 286 A HA 0.879 5.192 4.320 -0.012 0.000 0.291 286 A C -1.168 176.622 177.584 0.343 0.000 1.105 286 A CA -0.755 51.496 52.037 0.356 0.000 0.694 286 A CB 1.907 21.103 19.000 0.327 0.000 1.291 286 A HN 0.541 nan 8.150 nan 0.000 0.410 287 K N 0.256 120.787 120.400 0.217 0.000 2.207 287 K HA 0.737 5.050 4.320 -0.012 0.000 0.255 287 K C -1.178 175.555 176.600 0.221 0.000 0.941 287 K CA 0.009 56.380 56.287 0.139 0.000 0.825 287 K CB 1.979 34.474 32.500 -0.007 0.000 1.119 287 K HN 0.536 nan 8.250 nan 0.000 0.430 288 I N 2.287 122.972 120.570 0.192 0.000 2.404 288 I HA 0.378 4.541 4.170 -0.012 0.000 0.293 288 I C -0.109 176.139 176.117 0.219 0.000 0.992 288 I CA -0.941 60.504 61.300 0.241 0.000 1.149 288 I CB 1.860 39.938 38.000 0.130 0.000 1.315 288 I HN 0.696 nan 8.210 nan 0.000 0.446 289 A N 4.336 127.356 122.820 0.334 0.000 2.386 289 A HA 0.557 4.870 4.320 -0.012 0.000 0.248 289 A C 0.574 178.246 177.584 0.147 0.000 1.082 289 A CA -0.234 51.952 52.037 0.250 0.000 0.789 289 A CB 0.311 19.555 19.000 0.407 0.000 1.025 289 A HN 0.882 nan 8.150 nan 0.000 0.490 290 G N 0.603 109.360 108.800 -0.072 0.000 2.857 290 G HA2 0.467 4.420 3.960 -0.012 0.000 0.326 290 G HA3 0.467 4.420 3.960 -0.012 0.000 0.326 290 G C -0.409 174.566 174.900 0.124 0.000 0.950 290 G CA -0.216 44.820 45.100 -0.107 0.000 1.400 290 G HN 0.654 nan 8.290 nan 0.000 0.473 291 V N 3.792 123.757 119.914 0.084 0.000 2.162 291 V HA 0.079 4.192 4.120 -0.012 0.000 0.255 291 V C 1.230 177.145 176.094 -0.298 0.000 1.304 291 V CA -0.346 61.683 62.300 -0.451 0.000 1.198 291 V CB -1.059 30.543 31.823 -0.368 0.000 1.333 291 V HN 0.948 nan 8.190 nan 0.000 0.493 292 H N 0.745 119.797 119.070 -0.029 0.000 2.529 292 H HA 0.038 4.586 4.556 -0.012 0.000 0.277 292 H C 0.730 176.235 175.328 0.296 0.000 0.999 292 H CA -0.239 55.916 56.048 0.177 0.000 1.256 292 H CB -0.157 29.720 29.762 0.191 0.000 1.402 292 H HN 0.649 nan 8.280 nan 0.000 0.566 293 W N 0.639 121.881 121.300 -0.097 0.000 2.237 293 W HA 0.399 5.051 4.660 -0.012 0.000 0.335 293 W C -0.032 176.549 176.519 0.105 0.000 1.230 293 W CA -1.082 56.301 57.345 0.063 0.000 1.253 293 W CB 0.925 30.379 29.460 -0.009 0.000 1.129 293 W HN -0.006 nan 8.180 nan 0.000 0.590 294 Q N 0.539 120.524 119.800 0.309 0.000 2.489 294 Q HA -0.348 3.984 4.340 -0.012 0.000 0.259 294 Q C 0.531 176.556 176.000 0.040 0.000 0.934 294 Q CA 1.642 57.540 55.803 0.157 0.000 1.131 294 Q CB -2.833 25.939 28.738 0.058 0.000 1.472 294 Q HN 0.941 nan 8.270 nan 0.000 0.560 295 Y N 2.143 122.455 120.300 0.021 0.000 2.114 295 Y HA -0.151 4.392 4.550 -0.012 0.000 0.284 295 Y C 1.605 177.331 175.900 -0.290 0.000 1.143 295 Y CA 2.262 60.327 58.100 -0.059 0.000 1.135 295 Y CB 0.190 38.721 38.460 0.117 0.000 0.980 295 Y HN 0.435 nan 8.280 nan 0.000 0.499 296 N N 0.234 119.001 118.700 0.112 0.000 2.458 296 N HA -0.004 4.729 4.740 -0.012 0.000 0.274 296 N C -1.108 174.218 175.510 -0.306 0.000 1.242 296 N CA -0.132 52.892 53.050 -0.043 0.000 0.904 296 N CB -0.825 37.790 38.487 0.213 0.000 1.206 296 N HN 0.235 nan 8.380 nan 0.000 0.510 297 N N 2.492 120.868 118.700 -0.541 0.000 2.442 297 N HA 0.098 4.831 4.740 -0.012 0.000 0.265 297 N C -1.340 173.871 175.510 -0.498 0.000 1.138 297 N CA -1.253 51.227 53.050 -0.952 0.000 0.956 297 N CB 1.542 39.664 38.487 -0.608 0.000 1.067 297 N HN 0.109 nan 8.380 nan 0.000 0.474 298 P HA -0.119 nan 4.420 nan 0.000 0.218 298 P C 1.008 178.239 177.300 -0.115 0.000 1.149 298 P CA 1.550 64.544 63.100 -0.177 0.000 0.817 298 P CB 0.152 31.794 31.700 -0.097 0.000 0.785 299 T N -1.379 113.105 114.554 -0.116 0.000 2.939 299 T HA 0.058 4.401 4.350 -0.012 0.000 0.254 299 T C 1.406 176.078 174.700 -0.046 0.000 1.041 299 T CA 0.323 62.394 62.100 -0.049 0.000 1.142 299 T CB -0.814 68.043 68.868 -0.017 0.000 0.874 299 T HN 0.217 nan 8.240 nan 0.000 0.452 300 I N 0.526 121.037 120.570 -0.098 0.000 2.697 300 I HA 0.484 4.647 4.170 -0.012 0.000 0.279 300 I C -3.009 172.990 176.117 -0.196 0.000 1.171 300 I CA -2.972 58.266 61.300 -0.104 0.000 1.135 300 I CB 1.234 39.203 38.000 -0.052 0.000 1.445 300 I HN -0.150 nan 8.210 nan 0.000 0.541 301 P HA -0.042 nan 4.420 nan 0.000 0.265 301 P C -0.134 176.954 177.300 -0.353 0.000 1.193 301 P CA 0.736 63.609 63.100 -0.379 0.000 0.765 301 P CB 0.170 31.685 31.700 -0.308 0.000 0.823 302 H N 1.144 120.065 119.070 -0.248 0.000 2.713 302 H HA -0.152 4.396 4.556 -0.012 0.000 0.311 302 H C 1.512 176.728 175.328 -0.186 0.000 1.175 302 H CA 0.957 56.871 56.048 -0.223 0.000 1.143 302 H CB -2.236 27.378 29.762 -0.246 0.000 1.434 302 H HN 0.745 nan 8.280 nan 0.000 0.418 303 G N -0.502 108.226 108.800 -0.119 0.000 2.625 303 G HA2 0.079 4.032 3.960 -0.012 0.000 0.214 303 G HA3 0.079 4.032 3.960 -0.012 0.000 0.214 303 G C 1.451 176.282 174.900 -0.115 0.000 1.132 303 G CA 0.844 45.886 45.100 -0.098 0.000 0.782 303 G HN 0.609 nan 8.290 nan 0.000 0.538 304 A N 0.060 122.774 122.820 -0.176 0.000 2.013 304 A HA 0.364 4.677 4.320 -0.012 0.000 0.204 304 A C 1.918 179.343 177.584 -0.265 0.000 1.262 304 A CA 0.903 52.764 52.037 -0.294 0.000 0.800 304 A CB 0.189 18.729 19.000 -0.768 0.000 0.909 304 A HN 0.292 nan 8.150 nan 0.000 0.472 305 E N 0.764 120.868 120.200 -0.161 0.000 2.028 305 E HA -0.163 4.180 4.350 -0.012 0.000 0.191 305 E C 1.839 178.421 176.600 -0.031 0.000 0.988 305 E CA 1.457 57.850 56.400 -0.012 0.000 0.799 305 E CB -0.138 29.654 29.700 0.153 0.000 0.755 305 E HN 0.506 nan 8.360 nan 0.000 0.447 306 K N 0.046 120.434 120.400 -0.021 0.000 2.032 306 K HA -0.145 4.168 4.320 -0.012 0.000 0.209 306 K C -0.769 175.844 176.600 0.021 0.000 1.048 306 K CA 1.493 57.811 56.287 0.053 0.000 0.927 306 K CB -0.913 31.657 32.500 0.117 0.000 0.712 306 K HN 0.110 nan 8.250 nan 0.000 0.441 307 P HA -0.092 nan 4.420 nan 0.000 0.223 307 P C 0.610 177.878 177.300 -0.053 0.000 1.151 307 P CA 1.157 63.912 63.100 -0.575 0.000 0.787 307 P CB 0.117 31.397 31.700 -0.699 0.000 0.788 308 A N -1.013 121.763 122.820 -0.074 0.000 2.208 308 A HA 0.416 4.729 4.320 -0.012 0.000 0.209 308 A C 1.698 179.157 177.584 -0.207 0.000 1.161 308 A CA 1.000 52.962 52.037 -0.124 0.000 0.782 308 A CB -1.097 17.770 19.000 -0.223 0.000 0.816 308 A HN 0.252 nan 8.150 nan 0.000 0.477 309 G N -2.534 106.241 108.800 -0.041 0.000 2.184 309 G HA2 -0.200 3.752 3.960 -0.012 0.000 0.206 309 G HA3 -0.200 3.752 3.960 -0.012 0.000 0.206 309 G C -0.262 174.683 174.900 0.075 0.000 0.995 309 G CA 0.044 45.150 45.100 0.010 0.000 0.651 309 G HN 0.354 nan 8.290 nan 0.000 0.511 310 Y N 1.705 122.013 120.300 0.014 0.000 2.700 310 Y HA 0.479 5.022 4.550 -0.011 0.000 0.333 310 Y C 1.047 176.753 175.900 -0.324 0.000 1.036 310 Y CA -1.473 56.490 58.100 -0.228 0.000 1.287 310 Y CB 0.237 38.536 38.460 -0.269 0.000 1.132 310 Y HN 0.291 nan 8.280 nan 0.000 0.510 311 N N 0.970 119.618 118.700 -0.087 0.000 2.463 311 N HA -0.066 4.666 4.740 -0.012 0.000 0.183 311 N C -0.797 174.607 175.510 -0.176 0.000 1.064 311 N CA 0.424 53.414 53.050 -0.100 0.000 0.879 311 N CB 0.696 39.209 38.487 0.043 0.000 1.148 311 N HN 0.448 nan 8.380 nan 0.000 0.451 312 D N -0.244 120.056 120.400 -0.166 0.000 2.336 312 D HA 0.120 4.752 4.640 -0.012 0.000 0.248 312 D C 0.024 176.299 176.300 -0.041 0.000 1.326 312 D CA -0.538 53.414 54.000 -0.081 0.000 0.973 312 D CB 0.076 40.880 40.800 0.007 0.000 1.255 312 D HN 0.036 nan 8.370 nan 0.000 0.558 313 Y N 1.373 121.688 120.300 0.024 0.000 2.207 313 Y HA -0.195 4.348 4.550 -0.012 0.000 0.287 313 Y C 2.606 178.510 175.900 0.006 0.000 1.156 313 Y CA 1.359 59.445 58.100 -0.023 0.000 1.182 313 Y CB 0.041 38.440 38.460 -0.101 0.000 0.979 313 Y HN 0.347 nan 8.280 nan 0.000 0.521 314 S N -0.796 115.015 115.700 0.186 0.000 2.356 314 S HA -0.286 4.177 4.470 -0.012 0.000 0.223 314 S C 1.900 176.602 174.600 0.170 0.000 1.032 314 S CA 1.733 60.018 58.200 0.142 0.000 1.005 314 S CB -0.441 62.834 63.200 0.125 0.000 0.867 314 S HN 0.581 nan 8.310 nan 0.000 0.449 315 H N 0.397 119.513 119.070 0.077 0.000 2.353 315 H HA 0.047 4.596 4.556 -0.012 0.000 0.300 315 H C 1.916 177.307 175.328 0.105 0.000 1.090 315 H CA 1.726 57.823 56.048 0.081 0.000 1.327 315 H CB -0.506 29.298 29.762 0.070 0.000 1.383 315 H HN 0.353 nan 8.280 nan 0.000 0.508 316 L N -0.001 121.335 121.223 0.188 0.000 2.046 316 L HA -0.115 4.218 4.340 -0.012 0.000 0.208 316 L C 1.991 179.012 176.870 0.252 0.000 1.077 316 L CA 1.446 56.402 54.840 0.193 0.000 0.747 316 L CB -0.585 41.598 42.059 0.208 0.000 0.896 316 L HN 0.339 nan 8.230 nan 0.000 0.432 317 L N -0.812 120.513 121.223 0.171 0.000 2.141 317 L HA -0.186 4.147 4.340 -0.012 0.000 0.209 317 L C 2.100 179.069 176.870 0.165 0.000 1.094 317 L CA 0.975 55.897 54.840 0.137 0.000 0.763 317 L CB -0.800 41.263 42.059 0.006 0.000 0.908 317 L HN 0.289 nan 8.230 nan 0.000 0.437 318 D N 0.343 120.796 120.400 0.088 0.000 2.182 318 D HA -0.164 4.468 4.640 -0.012 0.000 0.201 318 D C 2.185 178.510 176.300 0.043 0.000 0.986 318 D CA 1.407 55.429 54.000 0.037 0.000 0.847 318 D CB 0.106 40.881 40.800 -0.042 0.000 0.942 318 D HN 0.334 nan 8.370 nan 0.000 0.467 319 A N 0.033 122.888 122.820 0.058 0.000 1.930 319 A HA -0.119 4.193 4.320 -0.012 0.000 0.217 319 A C 1.965 179.560 177.584 0.018 0.000 1.175 319 A CA 0.754 52.797 52.037 0.010 0.000 0.627 319 A CB -0.814 18.172 19.000 -0.023 0.000 0.815 319 A HN 0.119 nan 8.150 nan 0.000 0.443 320 F N 0.130 120.087 119.950 0.011 0.000 2.186 320 F HA -0.072 4.448 4.527 -0.013 0.000 0.299 320 F C 2.239 178.055 175.800 0.027 0.000 1.090 320 F CA 1.774 59.792 58.000 0.030 0.000 1.307 320 F CB -0.145 38.875 39.000 0.034 0.000 1.019 320 F HN 0.195 nan 8.300 nan 0.000 0.489 321 K N 0.521 121.039 120.400 0.197 0.000 2.002 321 K HA -0.181 4.132 4.320 -0.012 0.000 0.209 321 K C 2.397 179.034 176.600 0.061 0.000 1.048 321 K CA 1.828 58.179 56.287 0.108 0.000 0.930 321 K CB -0.301 32.243 32.500 0.073 0.000 0.714 321 K HN 0.264 nan 8.250 nan 0.000 0.438 322 S N 0.256 115.978 115.700 0.037 0.000 2.382 322 S HA -0.098 4.365 4.470 -0.012 0.000 0.228 322 S C 2.119 176.721 174.600 0.002 0.000 1.027 322 S CA 0.966 59.171 58.200 0.008 0.000 0.991 322 S CB -0.414 62.783 63.200 -0.005 0.000 0.823 322 S HN 0.382 nan 8.310 nan 0.000 0.469 323 A N 1.162 123.985 122.820 0.006 0.000 2.209 323 A HA 0.176 4.489 4.320 -0.012 0.000 0.212 323 A C 0.713 178.353 177.584 0.094 0.000 1.158 323 A CA 0.428 52.475 52.037 0.017 0.000 0.742 323 A CB -0.473 18.495 19.000 -0.053 0.000 0.790 323 A HN 0.347 nan 8.150 nan 0.000 0.472 324 K N -1.226 119.222 120.400 0.080 0.000 3.244 324 K HA -0.167 4.146 4.320 -0.012 0.000 0.270 324 K C -0.756 176.004 176.600 0.266 0.000 1.016 324 K CA 0.813 57.168 56.287 0.114 0.000 0.754 324 K CB -2.501 29.959 32.500 -0.067 0.000 1.326 324 K HN 0.567 nan 8.250 nan 0.000 0.465 325 L N 0.565 121.913 121.223 0.209 0.000 2.346 325 L HA 0.378 4.711 4.340 -0.012 0.000 0.276 325 L C 0.503 177.529 176.870 0.260 0.000 1.006 325 L CA -1.094 53.874 54.840 0.214 0.000 0.817 325 L CB 1.576 43.733 42.059 0.163 0.000 1.272 325 L HN -0.067 nan 8.230 nan 0.000 0.421 326 D N 1.201 121.714 120.400 0.188 0.000 2.339 326 D HA 0.294 4.927 4.640 -0.012 0.000 0.245 326 D C -0.504 175.927 176.300 0.219 0.000 1.115 326 D CA -0.018 54.073 54.000 0.152 0.000 0.917 326 D CB 2.376 43.223 40.800 0.079 0.000 1.192 326 D HN 0.080 nan 8.370 nan 0.000 0.428 327 V N 1.117 121.089 119.914 0.096 0.000 2.581 327 V HA 0.472 4.585 4.120 -0.012 0.000 0.303 327 V C -0.525 175.619 176.094 0.084 0.000 1.041 327 V CA -0.165 62.130 62.300 -0.008 0.000 0.907 327 V CB 1.969 33.556 31.823 -0.395 0.000 0.994 327 V HN 0.529 nan 8.190 nan 0.000 0.442 328 T N 7.202 121.838 114.554 0.137 0.000 2.807 328 T HA 0.587 4.929 4.350 -0.012 0.000 0.279 328 T C -1.164 173.668 174.700 0.220 0.000 0.993 328 T CA -0.010 62.201 62.100 0.184 0.000 0.970 328 T CB 1.053 69.982 68.868 0.102 0.000 0.950 328 T HN 0.526 nan 8.240 nan 0.000 0.441 329 F N 1.370 121.380 119.950 0.099 0.000 2.598 329 F HA 0.749 5.268 4.527 -0.013 0.000 0.327 329 F C 0.375 176.240 175.800 0.109 0.000 1.057 329 F CA -0.520 57.528 58.000 0.079 0.000 0.957 329 F CB 2.234 41.281 39.000 0.079 0.000 1.278 329 F HN 0.512 nan 8.300 nan 0.000 0.484 330 T N -0.018 114.155 114.554 -0.635 0.000 2.773 330 T HA 0.441 4.784 4.350 -0.012 0.000 0.278 330 T C -0.381 174.123 174.700 -0.327 0.000 1.011 330 T CA 0.206 62.104 62.100 -0.338 0.000 1.014 330 T CB 0.788 69.506 68.868 -0.250 0.000 1.293 330 T HN 0.906 nan 8.240 nan 0.000 0.554 331 C N 0.775 119.988 119.300 -0.144 0.000 4.552 331 C HA -0.096 4.356 4.460 -0.012 0.000 0.268 331 C C 1.922 176.867 174.990 -0.075 0.000 1.288 331 C CA 0.165 59.115 59.018 -0.113 0.000 1.776 331 C CB -2.956 24.697 27.740 -0.145 0.000 1.415 331 C HN 0.803 nan 8.230 nan 0.000 0.729 332 L N 1.327 122.527 121.223 -0.039 0.000 2.353 332 L HA -0.120 4.213 4.340 -0.012 0.000 0.220 332 L C 2.555 179.359 176.870 -0.111 0.000 1.133 332 L CA 2.320 57.102 54.840 -0.097 0.000 0.798 332 L CB -0.485 41.477 42.059 -0.161 0.000 0.922 332 L HN 0.728 nan 8.230 nan 0.000 0.445 333 E N 0.135 120.298 120.200 -0.062 0.000 2.479 333 E HA 0.007 4.349 4.350 -0.012 0.000 0.193 333 E C 0.689 177.241 176.600 -0.081 0.000 1.049 333 E CA 0.011 56.371 56.400 -0.066 0.000 0.870 333 E CB 0.158 29.848 29.700 -0.017 0.000 0.944 333 E HN 0.387 nan 8.360 nan 0.000 0.492 334 M N 1.139 120.678 119.600 -0.102 0.000 2.471 334 M HA 0.296 4.769 4.480 -0.012 0.000 0.309 334 M C 0.187 176.426 176.300 -0.102 0.000 1.186 334 M CA -0.527 54.700 55.300 -0.122 0.000 1.008 334 M CB 1.839 34.318 32.600 -0.201 0.000 1.551 334 M HN -0.076 nan 8.290 nan 0.000 0.477 335 T N -2.833 111.668 114.554 -0.088 0.000 2.912 335 T HA 0.446 4.789 4.350 -0.012 0.000 0.288 335 T C -0.668 174.000 174.700 -0.053 0.000 1.030 335 T CA -1.156 60.909 62.100 -0.058 0.000 1.020 335 T CB 1.315 70.163 68.868 -0.034 0.000 1.056 335 T HN 0.431 nan 8.240 nan 0.000 0.480 336 D N 1.382 121.761 120.400 -0.035 0.000 2.372 336 D HA 0.319 4.952 4.640 -0.012 0.000 0.243 336 D C 0.661 176.968 176.300 0.011 0.000 1.121 336 D CA -0.432 53.558 54.000 -0.017 0.000 0.898 336 D CB 1.232 42.023 40.800 -0.015 0.000 1.202 336 D HN 0.448 nan 8.370 nan 0.000 0.428 337 K N 0.187 120.610 120.400 0.039 0.000 2.431 337 K HA 0.188 4.501 4.320 -0.012 0.000 0.213 337 K C 1.232 177.870 176.600 0.063 0.000 1.258 337 K CA 0.525 56.838 56.287 0.043 0.000 0.845 337 K CB -0.487 32.042 32.500 0.048 0.000 1.498 337 K HN 0.596 nan 8.250 nan 0.000 0.451 338 G N 2.933 111.796 108.800 0.104 0.000 2.225 338 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.267 338 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.267 338 G C 0.032 175.008 174.900 0.127 0.000 1.024 338 G CA 0.889 46.091 45.100 0.170 0.000 0.784 338 G HN 0.460 nan 8.290 nan 0.000 0.507 339 S N -1.166 114.514 115.700 -0.032 0.000 2.568 339 S HA 0.679 5.142 4.470 -0.012 0.000 0.302 339 S C -0.172 174.105 174.600 -0.538 0.000 1.082 339 S CA -0.924 57.175 58.200 -0.167 0.000 1.009 339 S CB 2.192 65.356 63.200 -0.059 0.000 1.069 339 S HN 1.194 nan 8.310 nan 0.000 0.500 340 Y N 3.520 123.362 120.300 -0.763 0.000 2.578 340 Y HA 0.309 4.852 4.550 -0.012 0.000 0.339 340 Y C -1.341 174.340 175.900 -0.365 0.000 1.231 340 Y CA -1.007 56.616 58.100 -0.795 0.000 1.461 340 Y CB 0.695 38.949 38.460 -0.343 0.000 1.323 340 Y HN 0.585 nan 8.280 nan 0.000 0.590 341 P HA 0.036 nan 4.420 nan 0.000 0.245 341 P C 0.148 177.137 177.300 -0.520 0.000 1.203 341 P CA 0.833 63.203 63.100 -1.217 0.000 0.792 341 P CB 0.516 31.495 31.700 -1.201 0.000 0.997 342 E N -0.456 119.507 120.200 -0.396 0.000 2.152 342 E HA -0.088 4.255 4.350 -0.012 0.000 0.192 342 E C -0.027 176.641 176.600 0.114 0.000 0.983 342 E CA 0.295 56.601 56.400 -0.158 0.000 0.818 342 E CB -1.040 28.596 29.700 -0.106 0.000 0.758 342 E HN 0.191 nan 8.360 nan 0.000 0.467 343 Y N 0.637 120.981 120.300 0.073 0.000 3.108 343 Y HA -0.266 4.276 4.550 -0.012 0.000 0.208 343 Y C 0.047 176.072 175.900 0.209 0.000 1.245 343 Y CA 0.331 58.509 58.100 0.130 0.000 1.171 343 Y CB -1.927 36.597 38.460 0.106 0.000 1.331 343 Y HN -0.069 nan 8.280 nan 0.000 0.534 344 S N 1.667 117.557 115.700 0.317 0.000 2.439 344 S HA 0.559 5.022 4.470 -0.012 0.000 0.282 344 S C 0.261 175.004 174.600 0.237 0.000 1.170 344 S CA -0.692 57.747 58.200 0.399 0.000 1.054 344 S CB 0.209 63.693 63.200 0.474 0.000 0.956 344 S HN 0.317 nan 8.310 nan 0.000 0.490 345 M N 8.018 127.714 119.600 0.160 0.000 2.746 345 M HA 0.268 4.741 4.480 -0.012 0.000 0.209 345 M C -2.097 174.097 176.300 -0.177 0.000 1.077 345 M CA -2.099 53.135 55.300 -0.109 0.000 0.695 345 M CB 0.978 33.332 32.600 -0.410 0.000 1.416 345 M HN 0.434 nan 8.290 nan 0.000 0.459 346 P HA -0.128 nan 4.420 nan 0.000 0.216 346 P C 1.357 178.605 177.300 -0.088 0.000 1.153 346 P CA 1.323 64.368 63.100 -0.092 0.000 0.844 346 P CB 0.467 31.994 31.700 -0.287 0.000 0.787 347 K N -0.339 119.998 120.400 -0.105 0.000 2.057 347 K HA -0.082 4.231 4.320 -0.012 0.000 0.207 347 K C 2.052 178.583 176.600 -0.115 0.000 1.049 347 K CA 1.788 58.017 56.287 -0.096 0.000 0.931 347 K CB -0.521 31.936 32.500 -0.072 0.000 0.714 347 K HN -0.024 nan 8.250 nan 0.000 0.440 348 T N 2.003 116.472 114.554 -0.142 0.000 2.746 348 T HA -0.133 4.210 4.350 -0.012 0.000 0.267 348 T C 1.671 176.278 174.700 -0.155 0.000 1.039 348 T CA 1.084 63.097 62.100 -0.146 0.000 1.142 348 T CB -0.142 68.607 68.868 -0.199 0.000 0.866 348 T HN 0.194 nan 8.240 nan 0.000 0.444 349 L N 1.066 122.165 121.223 -0.207 0.000 1.989 349 L HA -0.146 4.187 4.340 -0.012 0.000 0.211 349 L C 2.536 179.341 176.870 -0.107 0.000 1.071 349 L CA 1.590 56.376 54.840 -0.090 0.000 0.749 349 L CB -0.487 41.606 42.059 0.057 0.000 0.890 349 L HN 0.156 nan 8.230 nan 0.000 0.431 350 V N -0.180 119.746 119.914 0.021 0.000 2.287 350 V HA -0.352 3.761 4.120 -0.012 0.000 0.248 350 V C 2.464 178.442 176.094 -0.193 0.000 1.053 350 V CA 1.992 64.308 62.300 0.026 0.000 1.027 350 V CB -0.706 31.184 31.823 0.111 0.000 0.646 350 V HN 0.552 nan 8.190 nan 0.000 0.447 351 Q N -0.054 119.592 119.800 -0.257 0.000 2.135 351 Q HA -0.260 4.073 4.340 -0.012 0.000 0.204 351 Q C 2.097 178.006 176.000 -0.151 0.000 0.981 351 Q CA 2.094 57.685 55.803 -0.354 0.000 0.856 351 Q CB -0.300 28.298 28.738 -0.233 0.000 0.902 351 Q HN 0.722 nan 8.270 nan 0.000 0.425 352 N N -0.164 118.452 118.700 -0.139 0.000 2.250 352 N HA -0.075 4.658 4.740 -0.012 0.000 0.181 352 N C 1.576 176.955 175.510 -0.218 0.000 1.017 352 N CA 0.669 53.652 53.050 -0.112 0.000 0.866 352 N CB 0.124 38.577 38.487 -0.055 0.000 0.985 352 N HN 0.104 nan 8.380 nan 0.000 0.429 353 I N 1.149 121.465 120.570 -0.423 0.000 2.179 353 I HA -0.157 4.005 4.170 -0.012 0.000 0.242 353 I C 2.296 178.188 176.117 -0.374 0.000 1.088 353 I CA 0.902 61.853 61.300 -0.582 0.000 1.357 353 I CB -1.483 35.802 38.000 -1.192 0.000 1.051 353 I HN 0.100 nan 8.210 nan 0.000 0.409 354 A N 0.408 123.058 122.820 -0.284 0.000 1.908 354 A HA -0.230 4.083 4.320 -0.012 0.000 0.218 354 A C 2.433 179.980 177.584 -0.062 0.000 1.181 354 A CA 2.605 54.543 52.037 -0.165 0.000 0.627 354 A CB -1.154 17.855 19.000 0.017 0.000 0.818 354 A HN 0.425 nan 8.150 nan 0.000 0.445 355 T N 0.425 114.984 114.554 0.009 0.000 2.708 355 T HA -0.101 4.242 4.350 -0.012 0.000 0.266 355 T C 1.831 176.527 174.700 -0.007 0.000 1.037 355 T CA 1.504 63.635 62.100 0.053 0.000 1.146 355 T CB -0.399 68.521 68.868 0.087 0.000 0.865 355 T HN 0.370 nan 8.240 nan 0.000 0.435 356 L N 0.676 121.868 121.223 -0.052 0.000 2.017 356 L HA -0.114 4.219 4.340 -0.012 0.000 0.208 356 L C 3.083 179.915 176.870 -0.062 0.000 1.073 356 L CA 1.342 56.153 54.840 -0.048 0.000 0.745 356 L CB -0.731 41.288 42.059 -0.067 0.000 0.894 356 L HN 0.248 nan 8.230 nan 0.000 0.432 357 A N 0.234 122.983 122.820 -0.118 0.000 1.883 357 A HA -0.233 4.080 4.320 -0.012 0.000 0.217 357 A C 2.073 179.608 177.584 -0.081 0.000 1.186 357 A CA 2.036 53.998 52.037 -0.124 0.000 0.624 357 A CB -0.641 18.238 19.000 -0.201 0.000 0.822 357 A HN 0.458 nan 8.150 nan 0.000 0.444 358 N N 0.266 118.922 118.700 -0.074 0.000 2.120 358 N HA -0.182 4.551 4.740 -0.012 0.000 0.188 358 N C 1.744 177.246 175.510 -0.014 0.000 1.024 358 N CA 1.751 54.777 53.050 -0.041 0.000 0.852 358 N CB -0.486 37.989 38.487 -0.020 0.000 1.003 358 N HN 0.876 nan 8.380 nan 0.000 0.424 359 E N 0.893 121.091 120.200 -0.004 0.000 2.274 359 E HA -0.085 4.258 4.350 -0.012 0.000 0.194 359 E C 1.152 177.757 176.600 0.009 0.000 0.996 359 E CA 0.944 57.350 56.400 0.010 0.000 0.840 359 E CB -0.066 29.646 29.700 0.020 0.000 0.772 359 E HN 0.248 nan 8.360 nan 0.000 0.491 360 K N -0.062 120.339 120.400 0.001 0.000 2.379 360 K HA 0.136 4.449 4.320 -0.012 0.000 0.194 360 K C 0.871 177.476 176.600 0.008 0.000 1.031 360 K CA 0.447 56.740 56.287 0.009 0.000 1.037 360 K CB 0.596 33.102 32.500 0.010 0.000 0.824 360 K HN 0.297 nan 8.250 nan 0.000 0.516 361 G N 2.069 110.868 108.800 -0.002 0.000 2.149 361 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.235 361 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.235 361 G C -0.090 174.810 174.900 0.000 0.000 1.018 361 G CA -0.344 44.756 45.100 0.000 0.000 0.728 361 G HN 0.195 nan 8.290 nan 0.000 0.508 362 I N 0.831 121.392 120.570 -0.014 0.000 2.331 362 I HA 0.304 4.466 4.170 -0.012 0.000 0.292 362 I C 1.037 177.133 176.117 -0.035 0.000 0.998 362 I CA -1.093 60.200 61.300 -0.011 0.000 1.267 362 I CB 1.630 39.616 38.000 -0.024 0.000 1.386 362 I HN -0.124 nan 8.210 nan 0.000 0.476 363 V N 7.192 127.101 119.914 -0.007 0.000 2.529 363 V HA -0.020 4.093 4.120 -0.012 0.000 0.292 363 V C 0.075 176.150 176.094 -0.032 0.000 1.028 363 V CA 0.073 62.367 62.300 -0.010 0.000 1.074 363 V CB 0.932 32.768 31.823 0.021 0.000 0.958 363 V HN 0.365 nan 8.190 nan 0.000 0.481 364 L N 6.521 127.690 121.223 -0.091 0.000 2.322 364 L HA 0.582 4.915 4.340 -0.012 0.000 0.281 364 L C -0.280 176.580 176.870 -0.016 0.000 1.014 364 L CA 0.213 54.948 54.840 -0.175 0.000 0.815 364 L CB 1.553 43.305 42.059 -0.511 0.000 1.247 364 L HN 0.723 nan 8.230 nan 0.000 0.421 365 N N 2.211 121.015 118.700 0.173 0.000 2.312 365 N HA 0.890 5.623 4.740 -0.012 0.000 0.296 365 N C -0.907 174.947 175.510 0.574 0.000 1.193 365 N CA -0.656 52.639 53.050 0.408 0.000 0.773 365 N CB 2.086 40.784 38.487 0.350 0.000 1.435 365 N HN 0.753 nan 8.380 nan 0.000 0.484 366 G N -0.538 108.617 108.800 0.591 0.000 2.672 366 G HA2 0.683 4.636 3.960 -0.012 0.000 0.292 366 G HA3 0.683 4.636 3.960 -0.012 0.000 0.292 366 G C -1.709 173.303 174.900 0.186 0.000 1.375 366 G CA -0.597 44.764 45.100 0.435 0.000 0.890 366 G HN 0.635 nan 8.290 nan 0.000 0.476 367 E N -0.503 119.763 120.200 0.110 0.000 2.430 367 E HA 0.340 4.683 4.350 -0.012 0.000 0.279 367 E C -1.092 175.586 176.600 0.129 0.000 1.003 367 E CA -1.174 55.186 56.400 -0.066 0.000 0.801 367 E CB 1.539 31.147 29.700 -0.153 0.000 1.313 367 E HN 0.521 nan 8.360 nan 0.000 0.459 368 N N 0.341 119.147 118.700 0.176 0.000 2.529 368 N HA 0.195 4.927 4.740 -0.012 0.000 0.278 368 N C 0.299 175.840 175.510 0.052 0.000 1.146 368 N CA 0.142 53.298 53.050 0.177 0.000 0.980 368 N CB 1.684 40.328 38.487 0.262 0.000 1.124 368 N HN 0.613 nan 8.380 nan 0.000 0.458 369 A N 2.492 125.320 122.820 0.014 0.000 1.872 369 A HA 0.137 4.450 4.320 -0.012 0.000 0.214 369 A C 1.025 178.609 177.584 0.000 0.000 1.187 369 A CA 0.692 52.725 52.037 -0.006 0.000 0.614 369 A CB -0.171 18.818 19.000 -0.018 0.000 0.826 369 A HN 0.669 nan 8.150 nan 0.000 0.442 370 L N -1.419 119.802 121.223 -0.005 0.000 2.279 370 L HA 0.387 4.720 4.340 -0.012 0.000 0.262 370 L C -0.092 176.784 176.870 0.010 0.000 1.019 370 L CA -0.964 53.871 54.840 -0.008 0.000 0.823 370 L CB 1.920 43.957 42.059 -0.038 0.000 1.358 370 L HN -0.024 nan 8.230 nan 0.000 0.432 371 S N 1.184 116.889 115.700 0.008 0.000 2.552 371 S HA 0.269 4.732 4.470 -0.012 0.000 0.289 371 S C -0.169 174.426 174.600 -0.008 0.000 1.304 371 S CA -0.097 58.113 58.200 0.016 0.000 1.063 371 S CB -0.076 63.132 63.200 0.014 0.000 0.848 371 S HN 0.235 nan 8.310 nan 0.000 0.499 372 I N 2.497 123.060 120.570 -0.012 0.000 2.321 372 I HA 0.339 4.501 4.170 -0.012 0.000 0.291 372 I C 1.196 177.231 176.117 -0.136 0.000 0.998 372 I CA -0.265 60.968 61.300 -0.111 0.000 1.227 372 I CB 1.363 39.245 38.000 -0.197 0.000 1.368 372 I HN 0.828 nan 8.210 nan 0.000 0.466 373 G N 4.374 113.096 108.800 -0.129 0.000 3.228 373 G HA2 0.039 3.992 3.960 -0.012 0.000 0.245 373 G HA3 0.039 3.992 3.960 -0.012 0.000 0.245 373 G C 0.040 174.873 174.900 -0.112 0.000 1.051 373 G CA 0.002 45.050 45.100 -0.087 0.000 0.809 373 G HN 0.545 nan 8.290 nan 0.000 0.531 374 N N -0.014 118.571 118.700 -0.192 0.000 2.235 374 N HA 0.145 4.878 4.740 -0.012 0.000 0.293 374 N C 1.149 176.505 175.510 -0.257 0.000 1.083 374 N CA -0.500 52.456 53.050 -0.157 0.000 0.801 374 N CB 1.745 40.175 38.487 -0.094 0.000 1.559 374 N HN 0.117 nan 8.380 nan 0.000 0.472 375 E N 1.261 121.390 120.200 -0.118 0.000 2.204 375 E HA -0.178 4.165 4.350 -0.012 0.000 0.195 375 E C 0.182 176.784 176.600 0.002 0.000 0.990 375 E CA 0.983 57.380 56.400 -0.006 0.000 0.821 375 E CB -0.038 29.735 29.700 0.122 0.000 0.750 375 E HN 0.557 nan 8.360 nan 0.000 0.477 376 E N 1.333 121.514 120.200 -0.032 0.000 2.204 376 E HA -0.173 4.170 4.350 -0.012 0.000 0.195 376 E C 1.752 178.330 176.600 -0.037 0.000 0.990 376 E CA 1.110 57.499 56.400 -0.018 0.000 0.821 376 E CB -0.058 29.630 29.700 -0.021 0.000 0.750 376 E HN 0.591 nan 8.360 nan 0.000 0.477 377 E N -0.415 119.730 120.200 -0.092 0.000 2.158 377 E HA -0.120 4.223 4.350 -0.012 0.000 0.191 377 E C 1.715 178.292 176.600 -0.039 0.000 0.982 377 E CA 0.436 56.778 56.400 -0.096 0.000 0.823 377 E CB -0.113 29.499 29.700 -0.147 0.000 0.766 377 E HN 0.246 nan 8.360 nan 0.000 0.468 378 Y N 1.545 121.816 120.300 -0.047 0.000 2.242 378 Y HA -0.093 4.451 4.550 -0.010 0.000 0.291 378 Y C 1.964 177.770 175.900 -0.157 0.000 1.137 378 Y CA 0.681 58.724 58.100 -0.095 0.000 1.181 378 Y CB -0.176 38.260 38.460 -0.039 0.000 0.989 378 Y HN -0.086 nan 8.280 nan 0.000 0.527 379 K N -0.247 120.191 120.400 0.063 0.000 2.148 379 K HA -0.125 4.188 4.320 -0.012 0.000 0.204 379 K C 2.140 178.707 176.600 -0.054 0.000 1.050 379 K CA 1.058 57.343 56.287 -0.004 0.000 0.942 379 K CB -0.105 32.404 32.500 0.016 0.000 0.724 379 K HN 0.266 nan 8.250 nan 0.000 0.446 380 R N 0.418 120.882 120.500 -0.059 0.000 2.090 380 R HA -0.042 4.291 4.340 -0.012 0.000 0.228 380 R C 2.272 178.471 176.300 -0.168 0.000 1.110 380 R CA 0.900 56.950 56.100 -0.084 0.000 0.973 380 R CB -0.308 29.952 30.300 -0.067 0.000 0.869 380 R HN 0.007 nan 8.270 nan 0.000 0.440 381 V N 1.241 121.018 119.914 -0.227 0.000 2.358 381 V HA -0.213 3.900 4.120 -0.012 0.000 0.246 381 V C 2.516 178.268 176.094 -0.570 0.000 1.047 381 V CA 1.921 63.964 62.300 -0.428 0.000 1.035 381 V CB -0.707 30.763 31.823 -0.588 0.000 0.658 381 V HN 0.354 nan 8.190 nan 0.000 0.452 382 A N -0.447 122.085 122.820 -0.480 0.000 1.940 382 A HA -0.289 4.024 4.320 -0.012 0.000 0.219 382 A C 2.304 179.650 177.584 -0.396 0.000 1.176 382 A CA 2.082 53.797 52.037 -0.537 0.000 0.631 382 A CB -0.501 18.387 19.000 -0.187 0.000 0.814 382 A HN 0.631 nan 8.150 nan 0.000 0.446 383 E N -0.946 119.117 120.200 -0.228 0.000 2.051 383 E HA -0.204 4.139 4.350 -0.012 0.000 0.192 383 E C 1.981 178.480 176.600 -0.168 0.000 0.991 383 E CA 1.531 57.841 56.400 -0.150 0.000 0.799 383 E CB -0.166 29.511 29.700 -0.038 0.000 0.748 383 E HN 0.473 nan 8.360 nan 0.000 0.449 384 M N 0.458 119.943 119.600 -0.192 0.000 2.099 384 M HA -0.054 4.419 4.480 -0.012 0.000 0.262 384 M C 2.459 178.645 176.300 -0.190 0.000 1.067 384 M CA 1.423 56.646 55.300 -0.128 0.000 1.124 384 M CB -1.390 31.020 32.600 -0.316 0.000 1.353 384 M HN 0.188 nan 8.290 nan 0.000 0.410 385 A N -0.025 122.466 122.820 -0.548 0.000 1.865 385 A HA -0.150 4.163 4.320 -0.012 0.000 0.217 385 A C 1.998 179.401 177.584 -0.302 0.000 1.191 385 A CA 1.622 53.302 52.037 -0.595 0.000 0.623 385 A CB -1.156 17.235 19.000 -1.013 0.000 0.826 385 A HN 0.481 nan 8.150 nan 0.000 0.444 386 F N -0.766 119.076 119.950 -0.181 0.000 2.789 386 F HA 0.086 4.607 4.527 -0.010 0.000 0.300 386 F C 1.927 177.619 175.800 -0.180 0.000 1.132 386 F CA 0.095 57.974 58.000 -0.203 0.000 1.404 386 F CB 0.140 38.960 39.000 -0.300 0.000 1.114 386 F HN 0.212 nan 8.300 nan 0.000 0.584 387 N N -1.305 117.352 118.700 -0.072 0.000 2.294 387 N HA 0.017 4.750 4.740 -0.012 0.000 0.186 387 N C 0.243 175.549 175.510 -0.339 0.000 1.107 387 N CA 0.490 53.345 53.050 -0.324 0.000 0.884 387 N CB 0.293 38.246 38.487 -0.891 0.000 1.030 387 N HN 0.283 nan 8.380 nan 0.000 0.482 388 Y N 0.675 121.013 120.300 0.063 0.000 2.636 388 Y HA 0.226 4.769 4.550 -0.012 0.000 0.260 388 Y C 0.313 176.291 175.900 0.129 0.000 1.177 388 Y CA -0.490 57.703 58.100 0.156 0.000 1.209 388 Y CB 0.039 38.664 38.460 0.275 0.000 1.166 388 Y HN -0.094 nan 8.280 nan 0.000 0.531 389 N N -0.034 118.784 118.700 0.197 0.000 2.780 389 N HA -0.234 4.498 4.740 -0.012 0.000 0.248 389 N C -1.052 174.527 175.510 0.114 0.000 1.102 389 N CA 0.185 53.309 53.050 0.124 0.000 0.697 389 N CB -1.746 36.760 38.487 0.032 0.000 1.028 389 N HN 0.159 nan 8.380 nan 0.000 0.554 390 F N 0.008 120.038 119.950 0.134 0.000 2.484 390 F HA 0.375 4.894 4.527 -0.014 0.000 0.360 390 F C 1.770 177.720 175.800 0.250 0.000 1.101 390 F CA 0.440 58.547 58.000 0.177 0.000 1.251 390 F CB 0.723 39.830 39.000 0.178 0.000 1.132 390 F HN 0.215 nan 8.300 nan 0.000 0.570 391 A N 2.697 125.695 122.820 0.298 0.000 2.132 391 A HA 0.495 4.807 4.320 -0.012 0.000 0.213 391 A C 1.000 178.706 177.584 0.202 0.000 1.154 391 A CA 0.930 53.106 52.037 0.233 0.000 0.753 391 A CB -0.496 18.580 19.000 0.127 0.000 0.826 391 A HN 0.842 nan 8.150 nan 0.000 0.469 392 G N -1.982 107.002 108.800 0.307 0.000 2.698 392 G HA2 0.480 4.432 3.960 -0.012 0.000 0.293 392 G HA3 0.480 4.432 3.960 -0.012 0.000 0.293 392 G C -1.717 173.406 174.900 0.372 0.000 1.437 392 G CA -0.483 44.709 45.100 0.152 0.000 0.852 392 G HN 0.376 nan 8.290 nan 0.000 0.499 393 F N 1.069 121.070 119.950 0.086 0.000 2.557 393 F HA 0.709 5.228 4.527 -0.014 0.000 0.316 393 F C -0.469 175.492 175.800 0.268 0.000 1.141 393 F CA -0.631 57.493 58.000 0.206 0.000 0.922 393 F CB 2.471 41.594 39.000 0.206 0.000 1.194 393 F HN 0.404 nan 8.300 nan 0.000 0.443 394 T N 7.525 121.647 114.554 -0.719 0.000 2.772 394 T HA 0.415 4.758 4.350 -0.012 0.000 0.288 394 T C -1.015 173.218 174.700 -0.778 0.000 0.994 394 T CA -0.373 61.472 62.100 -0.425 0.000 0.951 394 T CB 0.966 69.782 68.868 -0.086 0.000 0.933 394 T HN 0.556 nan 8.240 nan 0.000 0.447 395 L N 5.216 126.229 121.223 -0.351 0.000 2.278 395 L HA 0.493 4.826 4.340 -0.012 0.000 0.287 395 L C -1.111 175.731 176.870 -0.047 0.000 1.072 395 L CA -0.442 54.338 54.840 -0.101 0.000 0.819 395 L CB 0.162 42.304 42.059 0.138 0.000 1.176 395 L HN 0.466 nan 8.230 nan 0.000 0.435 396 L N 6.608 127.826 121.223 -0.009 0.000 2.264 396 L HA 0.605 4.938 4.340 -0.012 0.000 0.289 396 L C 0.072 176.969 176.870 0.044 0.000 1.044 396 L CA 0.325 55.168 54.840 0.006 0.000 0.807 396 L CB 0.936 42.997 42.059 0.003 0.000 1.192 396 L HN 0.677 nan 8.230 nan 0.000 0.425 397 R N 1.507 122.026 120.500 0.032 0.000 2.734 397 R HA 0.150 4.482 4.340 -0.012 0.000 0.271 397 R C 0.518 176.834 176.300 0.027 0.000 1.021 397 R CA -0.691 55.424 56.100 0.025 0.000 0.893 397 R CB 0.795 31.120 30.300 0.042 0.000 1.244 397 R HN 0.458 nan 8.270 nan 0.000 0.464 398 Y N 1.961 122.181 120.300 -0.133 0.000 2.066 398 Y HA -0.505 4.037 4.550 -0.013 0.000 0.235 398 Y C 2.266 178.013 175.900 -0.255 0.000 1.262 398 Y CA 3.146 61.135 58.100 -0.186 0.000 1.032 398 Y CB -0.029 38.365 38.460 -0.110 0.000 0.832 398 Y HN 0.679 nan 8.280 nan 0.000 0.520 399 Q N -0.430 119.352 119.800 -0.029 0.000 2.297 399 Q HA -0.198 4.135 4.340 -0.012 0.000 0.208 399 Q C 1.478 177.334 176.000 -0.240 0.000 0.981 399 Q CA 1.783 57.376 55.803 -0.350 0.000 0.876 399 Q CB -0.683 28.046 28.738 -0.016 0.000 0.921 399 Q HN 0.599 nan 8.270 nan 0.000 0.446 400 D N 1.483 121.832 120.400 -0.086 0.000 2.097 400 D HA -0.119 4.514 4.640 -0.012 0.000 0.195 400 D C 2.152 178.454 176.300 0.004 0.000 0.989 400 D CA 2.120 56.117 54.000 -0.005 0.000 0.827 400 D CB -0.013 40.808 40.800 0.035 0.000 0.966 400 D HN 0.404 nan 8.370 nan 0.000 0.456 401 V N -2.272 117.610 119.914 -0.053 0.000 3.307 401 V HA 0.116 4.229 4.120 -0.012 0.000 0.253 401 V C 2.086 178.163 176.094 -0.028 0.000 1.149 401 V CA 0.255 62.562 62.300 0.012 0.000 1.112 401 V CB -0.149 31.688 31.823 0.023 0.000 0.777 401 V HN -0.092 nan 8.190 nan 0.000 0.464 402 M N 0.805 120.245 119.600 -0.266 0.000 2.175 402 M HA 0.071 4.544 4.480 -0.012 0.000 0.264 402 M C 1.679 177.955 176.300 -0.040 0.000 1.063 402 M CA 1.795 56.906 55.300 -0.316 0.000 1.119 402 M CB -0.713 31.323 32.600 -0.940 0.000 1.377 402 M HN 0.526 nan 8.290 nan 0.000 0.415 403 Y N -1.673 118.641 120.300 0.023 0.000 2.571 403 Y HA 0.291 4.834 4.550 -0.011 0.000 0.275 403 Y C 0.398 176.332 175.900 0.057 0.000 1.179 403 Y CA -0.836 57.287 58.100 0.038 0.000 1.242 403 Y CB 0.159 38.641 38.460 0.037 0.000 1.126 403 Y HN 0.111 nan 8.280 nan 0.000 0.524 404 N N 0.775 119.595 118.700 0.199 0.000 2.640 404 N HA 0.078 4.811 4.740 -0.012 0.000 0.262 404 N C -0.328 175.295 175.510 0.188 0.000 1.174 404 N CA -0.094 53.056 53.050 0.167 0.000 0.791 404 N CB 0.281 38.853 38.487 0.141 0.000 1.279 404 N HN 0.053 nan 8.380 nan 0.000 0.535 405 N N 0.432 119.244 118.700 0.187 0.000 2.192 405 N HA -0.113 4.620 4.740 -0.012 0.000 0.188 405 N C 1.278 176.915 175.510 0.212 0.000 1.013 405 N CA 1.103 54.290 53.050 0.228 0.000 0.863 405 N CB 0.139 38.725 38.487 0.165 0.000 0.990 405 N HN 0.388 nan 8.380 nan 0.000 0.430 406 S N 0.297 116.096 115.700 0.165 0.000 2.355 406 S HA 0.083 4.546 4.470 -0.012 0.000 0.222 406 S C 1.933 176.645 174.600 0.187 0.000 1.031 406 S CA 0.508 58.799 58.200 0.151 0.000 0.993 406 S CB -0.164 63.105 63.200 0.115 0.000 0.859 406 S HN 0.236 nan 8.310 nan 0.000 0.453 407 L N 0.600 121.947 121.223 0.207 0.000 2.046 407 L HA -0.134 4.199 4.340 -0.012 0.000 0.208 407 L C 2.546 179.623 176.870 0.345 0.000 1.077 407 L CA 1.258 56.279 54.840 0.302 0.000 0.747 407 L CB -0.417 41.800 42.059 0.263 0.000 0.896 407 L HN 0.375 nan 8.230 nan 0.000 0.432 408 M N 0.304 120.061 119.600 0.263 0.000 2.106 408 M HA -0.156 4.317 4.480 -0.012 0.000 0.259 408 M C 1.960 178.366 176.300 0.176 0.000 1.068 408 M CA 2.189 57.620 55.300 0.219 0.000 1.100 408 M CB -1.010 31.732 32.600 0.237 0.000 1.351 408 M HN 0.136 nan 8.290 nan 0.000 0.404 409 G N -0.803 108.105 108.800 0.180 0.000 2.408 409 G HA2 -0.202 3.750 3.960 -0.012 0.000 0.217 409 G HA3 -0.202 3.750 3.960 -0.012 0.000 0.217 409 G C 1.599 176.550 174.900 0.086 0.000 1.150 409 G CA 0.931 46.104 45.100 0.122 0.000 0.776 409 G HN 0.381 nan 8.290 nan 0.000 0.542 410 K N 0.037 120.524 120.400 0.145 0.000 2.025 410 K HA 0.049 4.362 4.320 -0.012 0.000 0.207 410 K C 1.927 178.483 176.600 -0.072 0.000 1.049 410 K CA 0.635 56.999 56.287 0.128 0.000 0.933 410 K CB -0.756 31.947 32.500 0.339 0.000 0.714 410 K HN 0.316 nan 8.250 nan 0.000 0.438 411 F N 1.808 121.557 119.950 -0.335 0.000 2.095 411 F HA -0.279 4.241 4.527 -0.012 0.000 0.298 411 F C 2.149 177.716 175.800 -0.388 0.000 1.104 411 F CA 1.921 59.524 58.000 -0.662 0.000 1.232 411 F CB -0.257 38.406 39.000 -0.562 0.000 0.987 411 F HN -0.063 nan 8.300 nan 0.000 0.475 412 K N 0.815 121.153 120.400 -0.104 0.000 2.020 412 K HA -0.292 4.021 4.320 -0.012 0.000 0.212 412 K C 1.836 178.286 176.600 -0.250 0.000 1.050 412 K CA 2.376 58.561 56.287 -0.170 0.000 0.929 412 K CB -1.018 31.427 32.500 -0.092 0.000 0.714 412 K HN 0.417 nan 8.250 nan 0.000 0.443 413 D N -0.572 119.714 120.400 -0.190 0.000 2.097 413 D HA -0.103 4.530 4.640 -0.012 0.000 0.197 413 D C 1.880 178.045 176.300 -0.226 0.000 0.984 413 D CA 1.507 55.407 54.000 -0.167 0.000 0.826 413 D CB 0.010 40.756 40.800 -0.090 0.000 0.973 413 D HN 0.339 nan 8.370 nan 0.000 0.460 414 L N -0.810 120.241 121.223 -0.288 0.000 2.127 414 L HA 0.069 4.402 4.340 -0.012 0.000 0.203 414 L C 2.057 178.712 176.870 -0.359 0.000 1.080 414 L CA 0.622 55.292 54.840 -0.284 0.000 0.768 414 L CB -0.018 41.900 42.059 -0.236 0.000 0.924 414 L HN 0.116 nan 8.230 nan 0.000 0.444 415 L N -1.729 119.062 121.223 -0.720 0.000 2.803 415 L HA 0.263 4.596 4.340 -0.012 0.000 0.246 415 L C 1.522 178.010 176.870 -0.637 0.000 1.100 415 L CA 0.013 54.401 54.840 -0.754 0.000 0.919 415 L CB 0.080 41.424 42.059 -1.192 0.000 1.285 415 L HN 0.102 nan 8.230 nan 0.000 0.522 416 G N 1.930 110.247 108.800 -0.804 0.000 3.401 416 G HA2 0.364 4.317 3.960 -0.012 0.000 0.251 416 G HA3 0.364 4.317 3.960 -0.012 0.000 0.251 416 G C 0.065 174.847 174.900 -0.197 0.000 0.960 416 G CA 0.034 44.906 45.100 -0.381 0.000 1.900 416 G HN 0.027 nan 8.290 nan 0.000 0.645 417 V N -2.137 117.711 119.914 -0.109 0.000 2.732 417 V HA 0.801 4.914 4.120 -0.012 0.000 0.310 417 V C -0.065 176.008 176.094 -0.035 0.000 1.053 417 V CA -0.828 61.397 62.300 -0.125 0.000 0.957 417 V CB 1.910 33.577 31.823 -0.261 0.000 1.018 417 V HN 0.018 nan 8.190 nan 0.000 0.452 418 T N 5.233 119.735 114.554 -0.086 0.000 2.770 418 T HA 0.469 4.811 4.350 -0.012 0.000 0.297 418 T C -2.663 171.975 174.700 -0.104 0.000 0.997 418 T CA -0.873 61.190 62.100 -0.063 0.000 0.949 418 T CB 1.232 70.059 68.868 -0.068 0.000 0.941 418 T HN 0.796 nan 8.240 nan 0.000 0.457 419 P HA 0.262 nan 4.420 nan 0.000 0.276 419 P C -0.686 176.551 177.300 -0.105 0.000 1.253 419 P CA -0.314 62.717 63.100 -0.115 0.000 0.766 419 P CB 1.121 32.786 31.700 -0.060 0.000 0.845 420 V N 5.754 125.584 119.914 -0.140 0.000 2.540 420 V HA 0.454 4.567 4.120 -0.012 0.000 0.302 420 V C -0.143 175.880 176.094 -0.119 0.000 1.035 420 V CA -1.281 60.944 62.300 -0.125 0.000 0.873 420 V CB 1.848 33.579 31.823 -0.154 0.000 0.992 420 V HN 0.473 nan 8.190 nan 0.000 0.428 421 M N 6.812 126.365 119.600 -0.078 0.000 2.238 421 M HA 0.402 4.875 4.480 -0.012 0.000 0.350 421 M C -0.448 175.827 176.300 -0.042 0.000 1.321 421 M CA 1.013 56.282 55.300 -0.051 0.000 1.097 421 M CB 0.259 32.841 32.600 -0.029 0.000 1.713 421 M HN 0.733 nan 8.290 nan 0.000 0.455 422 Q N 3.040 122.835 119.800 -0.009 0.000 2.456 422 Q HA 0.512 4.845 4.340 -0.012 0.000 0.283 422 Q C -1.189 174.889 176.000 0.131 0.000 1.084 422 Q CA -0.619 55.227 55.803 0.072 0.000 0.801 422 Q CB 2.273 31.047 28.738 0.060 0.000 1.434 422 Q HN 0.711 nan 8.270 nan 0.000 0.419 423 T N 1.779 116.450 114.554 0.195 0.000 2.771 423 T HA 0.539 4.882 4.350 -0.012 0.000 0.281 423 T C -0.016 174.794 174.700 0.185 0.000 0.982 423 T CA -0.463 61.727 62.100 0.151 0.000 0.978 423 T CB 0.542 69.476 68.868 0.110 0.000 0.930 423 T HN 0.249 nan 8.240 nan 0.000 0.447 424 I N 4.002 124.659 120.570 0.146 0.000 2.354 424 I HA 0.453 4.615 4.170 -0.012 0.000 0.292 424 I C -0.304 175.906 176.117 0.155 0.000 0.989 424 I CA -0.819 60.567 61.300 0.144 0.000 1.188 424 I CB 1.491 39.553 38.000 0.103 0.000 1.342 424 I HN 0.322 nan 8.210 nan 0.000 0.457 425 V N 7.156 127.167 119.914 0.163 0.000 2.487 425 V HA 0.492 4.605 4.120 -0.012 0.000 0.298 425 V C -0.167 176.042 176.094 0.191 0.000 1.028 425 V CA -0.702 61.691 62.300 0.156 0.000 0.860 425 V CB 2.525 34.409 31.823 0.101 0.000 0.991 425 V HN 0.419 nan 8.190 nan 0.000 0.427 426 V N 5.777 125.831 119.914 0.233 0.000 2.407 426 V HA 0.509 4.622 4.120 -0.012 0.000 0.291 426 V C -0.085 176.172 176.094 0.272 0.000 1.018 426 V CA -0.837 61.618 62.300 0.258 0.000 0.842 426 V CB 1.708 33.710 31.823 0.298 0.000 0.996 426 V HN 0.991 nan 8.190 nan 0.000 0.426 427 K N 3.030 123.564 120.400 0.223 0.000 2.221 427 K HA 0.653 4.966 4.320 -0.012 0.000 0.243 427 K C -0.068 176.656 176.600 0.207 0.000 0.968 427 K CA -0.886 55.526 56.287 0.207 0.000 0.846 427 K CB 1.162 33.747 32.500 0.142 0.000 1.141 427 K HN 0.432 nan 8.250 nan 0.000 0.434 428 N N -0.922 117.881 118.700 0.171 0.000 2.815 428 N HA -0.125 4.607 4.740 -0.012 0.000 0.249 428 N C -0.960 174.580 175.510 0.051 0.000 1.114 428 N CA 0.590 53.716 53.050 0.127 0.000 0.717 428 N CB -1.597 36.979 38.487 0.149 0.000 1.074 428 N HN 0.394 nan 8.380 nan 0.000 0.555 429 V N 1.346 121.236 119.914 -0.040 0.000 2.408 429 V HA 0.197 4.310 4.120 -0.012 0.000 0.267 429 V C -1.564 174.234 176.094 -0.493 0.000 1.047 429 V CA -0.918 61.097 62.300 -0.476 0.000 0.937 429 V CB 1.111 32.611 31.823 -0.539 0.000 0.999 429 V HN -0.043 nan 8.190 nan 0.000 0.472 430 P HA 0.116 nan 4.420 nan 0.000 0.238 430 P C -0.025 177.038 177.300 -0.395 0.000 1.729 430 P CA 0.145 63.003 63.100 -0.403 0.000 1.055 430 P CB -0.385 31.112 31.700 -0.338 0.000 1.980 431 T N 1.341 115.694 114.554 -0.335 0.000 2.723 431 T HA 0.196 4.539 4.350 -0.012 0.000 0.297 431 T C 0.730 175.328 174.700 -0.171 0.000 0.925 431 T CA 0.050 61.978 62.100 -0.286 0.000 1.030 431 T CB 0.103 68.832 68.868 -0.233 0.000 0.905 431 T HN 0.125 nan 8.240 nan 0.000 0.502 432 T N 3.634 118.098 114.554 -0.151 0.000 2.816 432 T HA 0.340 4.683 4.350 -0.012 0.000 0.282 432 T C 0.845 175.498 174.700 -0.077 0.000 0.993 432 T CA -0.661 61.380 62.100 -0.098 0.000 0.994 432 T CB 0.369 69.189 68.868 -0.080 0.000 1.025 432 T HN 0.312 nan 8.240 nan 0.000 0.529 433 I N 2.031 122.567 120.570 -0.056 0.000 2.741 433 I HA 0.263 4.426 4.170 -0.012 0.000 0.288 433 I C 1.523 177.621 176.117 -0.031 0.000 1.192 433 I CA 1.221 62.497 61.300 -0.040 0.000 1.426 433 I CB -0.279 37.702 38.000 -0.031 0.000 1.367 433 I HN 0.963 nan 8.210 nan 0.000 0.563 434 G N 3.417 112.206 108.800 -0.018 0.000 2.194 434 G HA2 -0.202 3.751 3.960 -0.012 0.000 0.236 434 G HA3 -0.202 3.751 3.960 -0.012 0.000 0.236 434 G C 0.025 174.915 174.900 -0.017 0.000 0.987 434 G CA -0.289 44.805 45.100 -0.009 0.000 0.635 434 G HN 0.545 nan 8.290 nan 0.000 0.520 435 D N 1.211 121.584 120.400 -0.045 0.000 2.329 435 D HA 0.620 5.253 4.640 -0.012 0.000 0.246 435 D C 0.642 176.876 176.300 -0.111 0.000 1.111 435 D CA 0.890 54.830 54.000 -0.100 0.000 0.941 435 D CB 1.272 41.959 40.800 -0.188 0.000 1.169 435 D HN 0.312 nan 8.370 nan 0.000 0.441 436 T N -1.485 112.950 114.554 -0.198 0.000 2.900 436 T HA 0.601 4.944 4.350 -0.012 0.000 0.295 436 T C -0.311 174.040 174.700 -0.582 0.000 1.044 436 T CA -0.860 61.063 62.100 -0.295 0.000 0.995 436 T CB 1.463 70.272 68.868 -0.098 0.000 1.072 436 T HN 0.037 nan 8.240 nan 0.000 0.473 437 V N 1.961 121.299 119.914 -0.960 0.000 2.581 437 V HA 0.695 4.808 4.120 -0.012 0.000 0.303 437 V C -1.288 174.326 176.094 -0.800 0.000 1.041 437 V CA -0.716 61.044 62.300 -0.900 0.000 0.907 437 V CB 1.230 32.305 31.823 -1.248 0.000 0.994 437 V HN 0.904 nan 8.190 nan 0.000 0.442 438 Y N 3.160 123.003 120.300 -0.762 0.000 2.677 438 Y HA 0.774 5.318 4.550 -0.011 0.000 0.334 438 Y C -0.073 175.549 175.900 -0.463 0.000 1.154 438 Y CA -1.057 56.639 58.100 -0.672 0.000 1.070 438 Y CB 2.002 39.843 38.460 -1.031 0.000 1.294 438 Y HN 0.624 nan 8.280 nan 0.000 0.475 439 I N -1.203 119.408 120.570 0.069 0.000 2.769 439 I HA 0.906 5.069 4.170 -0.012 0.000 0.298 439 I C -0.962 175.369 176.117 0.356 0.000 1.128 439 I CA -0.669 60.789 61.300 0.263 0.000 1.031 439 I CB 2.529 40.673 38.000 0.242 0.000 1.235 439 I HN 0.543 nan 8.210 nan 0.000 0.423 440 T N 2.236 117.055 114.554 0.442 0.000 2.868 440 T HA 0.848 5.191 4.350 -0.012 0.000 0.306 440 T C -0.636 174.036 174.700 -0.046 0.000 1.224 440 T CA -0.107 62.162 62.100 0.283 0.000 1.012 440 T CB 1.881 71.038 68.868 0.482 0.000 1.221 440 T HN 1.252 nan 8.240 nan 0.000 0.499 441 G N 1.525 110.020 108.800 -0.508 0.000 2.749 441 G HA2 0.383 4.336 3.960 -0.012 0.000 0.300 441 G HA3 0.383 4.336 3.960 -0.012 0.000 0.300 441 G C 0.510 174.525 174.900 -1.476 0.000 1.352 441 G CA -0.105 44.309 45.100 -1.144 0.000 0.789 441 G HN 0.688 nan 8.290 nan 0.000 0.509 442 N N -0.484 117.581 118.700 -1.058 0.000 2.309 442 N HA -0.053 4.680 4.740 -0.012 0.000 0.182 442 N C 0.745 176.107 175.510 -0.247 0.000 1.018 442 N CA 0.638 53.393 53.050 -0.491 0.000 0.876 442 N CB 0.045 38.555 38.487 0.038 0.000 0.972 442 N HN 0.421 nan 8.380 nan 0.000 0.434 443 R N -0.491 119.865 120.500 -0.240 0.000 2.532 443 R HA 0.493 4.826 4.340 -0.012 0.000 0.272 443 R C 1.087 177.298 176.300 -0.148 0.000 1.032 443 R CA 0.044 56.045 56.100 -0.165 0.000 1.089 443 R CB 0.745 30.934 30.300 -0.185 0.000 1.098 443 R HN 0.135 nan 8.270 nan 0.000 0.526 444 A N 1.715 124.486 122.820 -0.083 0.000 2.019 444 A HA -0.175 4.138 4.320 -0.012 0.000 0.219 444 A C 1.536 179.086 177.584 -0.058 0.000 1.164 444 A CA 1.501 53.524 52.037 -0.024 0.000 0.644 444 A CB -0.262 18.781 19.000 0.072 0.000 0.805 444 A HN 0.789 nan 8.150 nan 0.000 0.449 445 E N -0.505 119.581 120.200 -0.191 0.000 2.268 445 E HA 0.002 4.345 4.350 -0.012 0.000 0.195 445 E C 1.340 177.820 176.600 -0.200 0.000 0.995 445 E CA 0.691 56.911 56.400 -0.300 0.000 0.836 445 E CB -0.121 29.268 29.700 -0.518 0.000 0.763 445 E HN 0.622 nan 8.360 nan 0.000 0.491 446 L N -1.442 119.673 121.223 -0.181 0.000 2.640 446 L HA 0.315 4.648 4.340 -0.012 0.000 0.230 446 L C 1.138 177.969 176.870 -0.066 0.000 1.123 446 L CA 0.269 55.021 54.840 -0.147 0.000 0.900 446 L CB 0.631 42.559 42.059 -0.219 0.000 1.146 446 L HN 0.314 nan 8.230 nan 0.000 0.484 447 G N -1.225 107.553 108.800 -0.037 0.000 2.179 447 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.220 447 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.220 447 G C 0.558 175.537 174.900 0.131 0.000 0.990 447 G CA -0.011 45.150 45.100 0.102 0.000 0.646 447 G HN 0.138 nan 8.290 nan 0.000 0.517 448 S N -1.686 114.000 115.700 -0.024 0.000 3.682 448 S HA -0.284 4.179 4.470 -0.012 0.000 0.354 448 S C 1.064 175.759 174.600 0.159 0.000 1.034 448 S CA 1.660 59.861 58.200 0.002 0.000 1.084 448 S CB -2.117 61.154 63.200 0.117 0.000 0.903 448 S HN 1.853 nan 8.310 nan 0.000 0.470 449 W N -1.775 119.605 121.300 0.134 0.000 2.869 449 W HA -0.248 4.407 4.660 -0.008 0.000 0.285 449 W C 0.275 176.860 176.519 0.111 0.000 1.098 449 W CA 0.546 57.968 57.345 0.129 0.000 0.571 449 W CB -1.641 27.850 29.460 0.050 0.000 2.131 449 W HN 0.627 nan 8.180 nan 0.000 1.367 450 D N 0.442 121.007 120.400 0.275 0.000 2.308 450 D HA 0.343 4.976 4.640 -0.012 0.000 0.251 450 D C 1.282 177.632 176.300 0.082 0.000 1.127 450 D CA 1.108 55.190 54.000 0.137 0.000 0.876 450 D CB 1.145 41.981 40.800 0.060 0.000 1.176 450 D HN 0.063 nan 8.370 nan 0.000 0.446 451 T N 0.280 114.804 114.554 -0.051 0.000 3.044 451 T HA 0.119 4.462 4.350 -0.012 0.000 0.260 451 T C 1.298 175.900 174.700 -0.163 0.000 1.019 451 T CA -0.290 61.679 62.100 -0.218 0.000 0.921 451 T CB 0.177 68.670 68.868 -0.624 0.000 1.053 451 T HN 0.335 nan 8.240 nan 0.000 0.533 452 K N 1.198 121.516 120.400 -0.136 0.000 2.102 452 K HA 0.147 4.460 4.320 -0.012 0.000 0.206 452 K C 1.983 178.497 176.600 -0.143 0.000 1.031 452 K CA 0.651 56.856 56.287 -0.137 0.000 0.962 452 K CB 0.147 32.570 32.500 -0.129 0.000 0.811 452 K HN 0.301 nan 8.250 nan 0.000 0.453 453 Q N -1.398 118.267 119.800 -0.225 0.000 2.402 453 Q HA 0.051 4.384 4.340 -0.012 0.000 0.231 453 Q C 0.868 176.859 176.000 -0.015 0.000 0.888 453 Q CA 0.284 55.960 55.803 -0.211 0.000 0.938 453 Q CB 0.591 29.097 28.738 -0.387 0.000 1.086 453 Q HN 0.289 nan 8.270 nan 0.000 0.543 454 Y N 0.318 120.618 120.300 0.001 0.000 2.467 454 Y HA 0.238 4.782 4.550 -0.011 0.000 0.250 454 Y C -1.887 174.045 175.900 0.054 0.000 1.155 454 Y CA -2.304 55.800 58.100 0.007 0.000 1.249 454 Y CB -0.917 37.550 38.460 0.011 0.000 1.146 454 Y HN 0.027 nan 8.280 nan 0.000 0.524 455 P HA -0.000 nan 4.420 nan 0.000 0.269 455 P C -0.001 177.483 177.300 0.305 0.000 1.215 455 P CA 0.485 63.750 63.100 0.275 0.000 0.780 455 P CB 1.514 33.392 31.700 0.297 0.000 0.898 456 I N 1.554 122.289 120.570 0.275 0.000 2.365 456 I HA 0.200 4.362 4.170 -0.012 0.000 0.291 456 I C 1.096 177.297 176.117 0.141 0.000 1.004 456 I CA -0.454 60.956 61.300 0.183 0.000 1.311 456 I CB 0.865 38.913 38.000 0.081 0.000 1.401 456 I HN 0.343 nan 8.210 nan 0.000 0.491 457 Q N 6.497 126.276 119.800 -0.036 0.000 2.279 457 Q HA 0.462 4.795 4.340 -0.012 0.000 0.256 457 Q C -1.063 174.658 176.000 -0.464 0.000 0.937 457 Q CA -0.487 54.983 55.803 -0.553 0.000 0.933 457 Q CB 1.039 29.404 28.738 -0.621 0.000 1.189 457 Q HN 0.590 nan 8.270 nan 0.000 0.417 458 L N 3.259 124.213 121.223 -0.449 0.000 2.448 458 L HA 0.472 4.805 4.340 -0.012 0.000 0.258 458 L C -0.821 175.881 176.870 -0.280 0.000 1.104 458 L CA -0.889 53.874 54.840 -0.127 0.000 0.800 458 L CB 0.612 42.741 42.059 0.117 0.000 1.241 458 L HN 0.657 nan 8.230 nan 0.000 0.472 459 Y N -1.580 118.811 120.300 0.152 0.000 2.512 459 Y HA 0.267 4.811 4.550 -0.010 0.000 0.348 459 Y C -0.638 175.012 175.900 -0.417 0.000 0.990 459 Y CA -0.710 57.350 58.100 -0.065 0.000 1.033 459 Y CB 1.401 39.804 38.460 -0.096 0.000 1.259 459 Y HN 0.220 nan 8.280 nan 0.000 0.461 460 Y N 3.272 122.993 120.300 -0.965 0.000 2.531 460 Y HA 0.136 4.680 4.550 -0.010 0.000 0.347 460 Y C 0.033 175.601 175.900 -0.554 0.000 1.024 460 Y CA -0.801 56.557 58.100 -1.236 0.000 1.306 460 Y CB 0.231 37.811 38.460 -1.467 0.000 1.149 460 Y HN 0.531 nan 8.280 nan 0.000 0.527 461 D N 4.334 124.168 120.400 -0.943 0.000 2.422 461 D HA 0.029 4.662 4.640 -0.012 0.000 0.227 461 D C 0.962 176.611 176.300 -1.084 0.000 1.190 461 D CA 0.365 53.935 54.000 -0.717 0.000 0.905 461 D CB 0.842 41.431 40.800 -0.352 0.000 1.034 461 D HN 0.765 nan 8.370 nan 0.000 0.507 462 S N 3.644 118.695 115.700 -1.082 0.000 2.359 462 S HA -0.238 4.225 4.470 -0.012 0.000 0.224 462 S C 1.665 175.934 174.600 -0.552 0.000 1.035 462 S CA 0.880 58.557 58.200 -0.873 0.000 1.018 462 S CB -0.482 62.351 63.200 -0.612 0.000 0.876 462 S HN 0.612 nan 8.310 nan 0.000 0.448 463 H N 1.472 120.393 119.070 -0.248 0.000 2.518 463 H HA 0.151 4.700 4.556 -0.013 0.000 0.289 463 H C 1.455 176.705 175.328 -0.130 0.000 1.051 463 H CA 1.342 57.301 56.048 -0.148 0.000 1.280 463 H CB -0.188 29.501 29.762 -0.121 0.000 1.380 463 H HN 0.513 nan 8.280 nan 0.000 0.566 464 S N -0.444 115.194 115.700 -0.105 0.000 2.540 464 S HA -0.010 4.452 4.470 -0.012 0.000 0.222 464 S C 0.570 175.122 174.600 -0.079 0.000 1.008 464 S CA -0.360 57.799 58.200 -0.069 0.000 0.939 464 S CB 0.439 63.601 63.200 -0.063 0.000 0.865 464 S HN 0.547 nan 8.310 nan 0.000 0.499 465 N N 2.220 120.816 118.700 -0.174 0.000 2.671 465 N HA -0.195 4.538 4.740 -0.012 0.000 0.261 465 N C -1.498 174.074 175.510 0.103 0.000 1.053 465 N CA 0.910 53.943 53.050 -0.028 0.000 0.732 465 N CB -0.770 37.758 38.487 0.069 0.000 0.887 465 N HN 0.583 nan 8.380 nan 0.000 0.546 466 D N -0.788 119.609 120.400 -0.005 0.000 2.792 466 D HA 0.387 5.020 4.640 -0.012 0.000 0.335 466 D C -1.346 174.995 176.300 0.069 0.000 1.353 466 D CA -0.486 53.629 54.000 0.192 0.000 0.839 466 D CB -0.091 40.796 40.800 0.146 0.000 1.396 466 D HN 0.141 nan 8.370 nan 0.000 0.479 467 W N 0.253 121.632 121.300 0.132 0.000 2.587 467 W HA 0.707 5.359 4.660 -0.013 0.000 0.324 467 W C 0.302 176.861 176.519 0.068 0.000 1.040 467 W CA -0.423 56.984 57.345 0.104 0.000 1.222 467 W CB 1.687 31.185 29.460 0.064 0.000 1.381 467 W HN 0.586 nan 8.180 nan 0.000 0.483 468 R N 1.971 122.597 120.500 0.209 0.000 2.795 468 R HA 1.008 5.341 4.340 -0.012 0.000 0.268 468 R C -0.533 175.877 176.300 0.183 0.000 1.041 468 R CA -1.424 54.776 56.100 0.167 0.000 0.927 468 R CB 1.664 32.019 30.300 0.093 0.000 1.235 468 R HN 0.586 nan 8.270 nan 0.000 0.463 469 G N 0.067 108.959 108.800 0.154 0.000 2.667 469 G HA2 0.325 4.277 3.960 -0.012 0.000 0.294 469 G HA3 0.325 4.277 3.960 -0.012 0.000 0.294 469 G C -1.869 173.095 174.900 0.106 0.000 1.467 469 G CA -1.135 44.065 45.100 0.167 0.000 0.852 469 G HN 0.510 nan 8.290 nan 0.000 0.521 470 N N 0.071 118.819 118.700 0.080 0.000 2.500 470 N HA 0.469 5.202 4.740 -0.012 0.000 0.236 470 N C -0.384 175.150 175.510 0.041 0.000 1.022 470 N CA -0.280 52.800 53.050 0.049 0.000 0.935 470 N CB 2.012 40.511 38.487 0.020 0.000 1.147 470 N HN 0.303 nan 8.380 nan 0.000 0.512 471 V N 2.528 122.462 119.914 0.033 0.000 2.398 471 V HA 0.300 4.413 4.120 -0.012 0.000 0.286 471 V C 0.231 176.301 176.094 -0.040 0.000 1.026 471 V CA -0.950 61.348 62.300 -0.003 0.000 0.868 471 V CB 1.630 33.441 31.823 -0.020 0.000 0.982 471 V HN 0.262 nan 8.190 nan 0.000 0.443 472 V N 6.585 126.462 119.914 -0.061 0.000 2.455 472 V HA 0.316 4.429 4.120 -0.012 0.000 0.273 472 V C 0.007 176.005 176.094 -0.160 0.000 1.045 472 V CA -0.087 62.155 62.300 -0.097 0.000 0.976 472 V CB 0.889 32.665 31.823 -0.078 0.000 0.993 472 V HN 0.481 nan 8.190 nan 0.000 0.475 473 L N 7.060 128.163 121.223 -0.200 0.000 2.309 473 L HA 0.655 4.988 4.340 -0.012 0.000 0.261 473 L C -2.461 174.226 176.870 -0.304 0.000 1.021 473 L CA -2.449 52.231 54.840 -0.268 0.000 0.823 473 L CB 2.249 44.143 42.059 -0.275 0.000 1.366 473 L HN 0.357 nan 8.230 nan 0.000 0.423 474 P HA 0.182 nan 4.420 nan 0.000 0.276 474 P C -0.755 176.373 177.300 -0.286 0.000 1.253 474 P CA -0.317 62.577 63.100 -0.343 0.000 0.766 474 P CB 0.813 32.277 31.700 -0.393 0.000 0.845 475 A N 3.968 126.641 122.820 -0.244 0.000 2.477 475 A HA 0.118 4.431 4.320 -0.012 0.000 0.246 475 A C 0.790 178.257 177.584 -0.196 0.000 1.078 475 A CA -0.116 51.784 52.037 -0.229 0.000 0.770 475 A CB -0.669 18.224 19.000 -0.179 0.000 1.011 475 A HN 0.689 nan 8.150 nan 0.000 0.494 476 E N -0.464 119.618 120.200 -0.198 0.000 2.637 476 E HA -0.169 4.174 4.350 -0.012 0.000 0.265 476 E C -0.484 176.039 176.600 -0.130 0.000 1.073 476 E CA 0.567 56.880 56.400 -0.145 0.000 0.778 476 E CB -0.985 28.651 29.700 -0.107 0.000 1.362 476 E HN 0.588 nan 8.360 nan 0.000 0.413 477 R N 0.449 120.857 120.500 -0.154 0.000 2.670 477 R HA 0.386 4.719 4.340 -0.012 0.000 0.289 477 R C -0.292 175.959 176.300 -0.083 0.000 0.965 477 R CA -1.147 54.879 56.100 -0.123 0.000 0.899 477 R CB 0.977 31.178 30.300 -0.164 0.000 1.173 477 R HN -0.042 nan 8.270 nan 0.000 0.456 478 N N 2.107 120.786 118.700 -0.036 0.000 2.458 478 N HA 0.317 5.050 4.740 -0.012 0.000 0.270 478 N C -0.119 175.408 175.510 0.029 0.000 1.102 478 N CA -0.097 52.966 53.050 0.022 0.000 0.967 478 N CB 0.562 39.071 38.487 0.037 0.000 1.078 478 N HN 0.464 nan 8.380 nan 0.000 0.471 479 I N -2.020 118.605 120.570 0.090 0.000 2.785 479 I HA 0.674 4.837 4.170 -0.012 0.000 0.302 479 I C -0.601 175.648 176.117 0.221 0.000 1.069 479 I CA -0.892 60.467 61.300 0.098 0.000 1.045 479 I CB 2.505 40.526 38.000 0.035 0.000 1.236 479 I HN 0.204 nan 8.210 nan 0.000 0.429 480 E N 3.735 124.059 120.200 0.207 0.000 2.272 480 E HA 0.714 5.057 4.350 -0.012 0.000 0.269 480 E C -1.590 175.171 176.600 0.268 0.000 0.877 480 E CA -0.551 56.008 56.400 0.265 0.000 0.755 480 E CB 2.646 32.501 29.700 0.258 0.000 1.192 480 E HN 0.615 nan 8.360 nan 0.000 0.422 481 F N -0.554 119.419 119.950 0.037 0.000 2.779 481 F HA 0.687 5.209 4.527 -0.007 0.000 0.316 481 F C -1.512 174.434 175.800 0.244 0.000 1.164 481 F CA -1.135 56.869 58.000 0.007 0.000 0.924 481 F CB 1.537 40.490 39.000 -0.079 0.000 1.348 481 F HN 0.063 nan 8.300 nan 0.000 0.467 482 K N 0.885 121.540 120.400 0.425 0.000 2.546 482 K HA 0.710 5.023 4.320 -0.012 0.000 0.264 482 K C -1.460 175.457 176.600 0.529 0.000 0.937 482 K CA -0.979 55.527 56.287 0.365 0.000 0.833 482 K CB 2.663 35.461 32.500 0.496 0.000 1.378 482 K HN 0.974 nan 8.250 nan 0.000 0.432 483 A N 1.926 124.951 122.820 0.341 0.000 2.293 483 A HA 0.833 5.146 4.320 -0.012 0.000 0.302 483 A C -0.757 177.025 177.584 0.330 0.000 1.119 483 A CA -0.370 51.855 52.037 0.315 0.000 0.823 483 A CB -0.024 19.177 19.000 0.334 0.000 1.097 483 A HN 0.615 nan 8.150 nan 0.000 0.491 484 F N -0.657 119.343 119.950 0.084 0.000 2.631 484 F HA 0.755 5.275 4.527 -0.011 0.000 0.308 484 F C -1.111 174.665 175.800 -0.039 0.000 1.097 484 F CA -1.296 56.622 58.000 -0.137 0.000 0.952 484 F CB 1.035 39.340 39.000 -1.157 0.000 1.307 484 F HN 0.387 nan 8.300 nan 0.000 0.450 485 I N 2.502 123.131 120.570 0.098 0.000 2.385 485 I HA 0.359 4.522 4.170 -0.012 0.000 0.294 485 I C -0.432 175.684 176.117 -0.001 0.000 0.988 485 I CA -0.701 60.515 61.300 -0.141 0.000 1.265 485 I CB 1.791 39.656 38.000 -0.225 0.000 1.388 485 I HN 0.636 nan 8.210 nan 0.000 0.480 486 K N 4.787 125.165 120.400 -0.036 0.000 2.425 486 K HA 0.291 4.604 4.320 -0.012 0.000 0.259 486 K C -0.230 176.370 176.600 0.001 0.000 0.978 486 K CA -0.318 55.998 56.287 0.049 0.000 0.883 486 K CB 1.501 34.068 32.500 0.112 0.000 1.110 486 K HN 0.657 nan 8.250 nan 0.000 0.436 487 S N 2.447 118.143 115.700 -0.006 0.000 2.572 487 S HA -0.044 4.419 4.470 -0.012 0.000 0.267 487 S C 1.395 175.995 174.600 -0.001 0.000 1.361 487 S CA 0.001 58.192 58.200 -0.015 0.000 1.009 487 S CB 0.807 64.001 63.200 -0.009 0.000 0.888 487 S HN 0.777 nan 8.310 nan 0.000 0.553 488 K N 1.562 121.959 120.400 -0.005 0.000 2.127 488 K HA -0.192 4.121 4.320 -0.012 0.000 0.208 488 K C 1.336 177.944 176.600 0.013 0.000 1.047 488 K CA 2.282 58.572 56.287 0.006 0.000 0.927 488 K CB -0.729 31.771 32.500 0.001 0.000 0.716 488 K HN 0.896 nan 8.250 nan 0.000 0.450 489 D N -1.390 119.015 120.400 0.009 0.000 2.355 489 D HA -0.022 4.611 4.640 -0.012 0.000 0.218 489 D C 0.672 176.978 176.300 0.010 0.000 1.004 489 D CA 0.936 54.942 54.000 0.010 0.000 0.880 489 D CB -0.016 40.788 40.800 0.006 0.000 0.911 489 D HN 0.328 nan 8.370 nan 0.000 0.528 490 G N 0.341 109.147 108.800 0.011 0.000 2.526 490 G HA2 -0.139 3.814 3.960 -0.012 0.000 0.225 490 G HA3 -0.139 3.814 3.960 -0.012 0.000 0.225 490 G C -0.245 174.650 174.900 -0.008 0.000 1.120 490 G CA -0.042 45.060 45.100 0.004 0.000 0.904 490 G HN 0.409 nan 8.290 nan 0.000 0.498 491 T N -0.626 113.926 114.554 -0.004 0.000 2.916 491 T HA 0.523 4.866 4.350 -0.012 0.000 0.298 491 T C 0.305 175.002 174.700 -0.005 0.000 1.031 491 T CA -0.677 61.417 62.100 -0.010 0.000 0.993 491 T CB 2.491 71.357 68.868 -0.004 0.000 1.045 491 T HN 0.771 nan 8.240 nan 0.000 0.454 492 V N 4.022 123.920 119.914 -0.027 0.000 2.416 492 V HA 0.040 4.153 4.120 -0.012 0.000 0.267 492 V C 1.799 177.891 176.094 -0.003 0.000 1.007 492 V CA 0.302 62.575 62.300 -0.044 0.000 1.102 492 V CB -0.107 31.616 31.823 -0.166 0.000 1.035 492 V HN 0.885 nan 8.190 nan 0.000 0.473 493 K N 3.699 124.109 120.400 0.016 0.000 2.062 493 K HA -0.017 4.296 4.320 -0.012 0.000 0.205 493 K C 0.716 177.367 176.600 0.084 0.000 1.051 493 K CA 1.297 57.602 56.287 0.031 0.000 0.941 493 K CB 0.276 32.776 32.500 -0.000 0.000 0.719 493 K HN 0.843 nan 8.250 nan 0.000 0.440 494 S N -2.452 113.321 115.700 0.121 0.000 2.615 494 S HA 0.374 4.837 4.470 -0.012 0.000 0.268 494 S C -1.714 173.063 174.600 0.295 0.000 1.146 494 S CA -1.242 57.113 58.200 0.258 0.000 0.818 494 S CB 0.351 63.760 63.200 0.348 0.000 1.111 494 S HN 0.262 nan 8.310 nan 0.000 0.465 495 W N 0.896 122.310 121.300 0.190 0.000 2.736 495 W HA 0.638 5.290 4.660 -0.013 0.000 0.355 495 W C 0.219 176.300 176.519 -0.730 0.000 1.102 495 W CA -0.577 56.740 57.345 -0.047 0.000 1.164 495 W CB 1.280 30.691 29.460 -0.081 0.000 1.422 495 W HN 0.907 nan 8.180 nan 0.000 0.572 496 Q N 0.659 119.997 119.800 -0.770 0.000 2.313 496 Q HA 0.057 4.390 4.340 -0.012 0.000 0.266 496 Q C 0.949 176.589 176.000 -0.599 0.000 0.989 496 Q CA 0.563 55.593 55.803 -1.289 0.000 0.890 496 Q CB 1.174 29.539 28.738 -0.621 0.000 1.200 496 Q HN 0.635 nan 8.270 nan 0.000 0.396 497 T N 3.847 118.043 114.554 -0.595 0.000 2.665 497 T HA -0.108 4.235 4.350 -0.012 0.000 0.268 497 T C 0.708 175.287 174.700 -0.202 0.000 1.035 497 T CA 1.009 62.934 62.100 -0.291 0.000 1.151 497 T CB 0.055 68.802 68.868 -0.202 0.000 0.862 497 T HN 0.471 nan 8.240 nan 0.000 0.438 498 I N 0.983 121.440 120.570 -0.189 0.000 2.493 498 I HA 0.356 4.519 4.170 -0.012 0.000 0.298 498 I C 0.148 176.176 176.117 -0.148 0.000 0.998 498 I CA -1.091 60.124 61.300 -0.143 0.000 1.137 498 I CB 1.287 39.222 38.000 -0.108 0.000 1.310 498 I HN 0.168 nan 8.210 nan 0.000 0.445 499 Q N 4.266 123.989 119.800 -0.128 0.000 2.293 499 Q HA 0.108 4.441 4.340 -0.012 0.000 0.263 499 Q C -0.636 175.258 176.000 -0.176 0.000 1.002 499 Q CA -0.461 55.274 55.803 -0.114 0.000 0.910 499 Q CB 0.850 29.553 28.738 -0.057 0.000 1.185 499 Q HN 0.402 nan 8.270 nan 0.000 0.401 500 Q N 1.363 120.934 119.800 -0.381 0.000 2.260 500 Q HA 0.416 4.749 4.340 -0.012 0.000 0.238 500 Q C -0.589 175.096 176.000 -0.524 0.000 0.948 500 Q CA -0.132 55.329 55.803 -0.570 0.000 0.895 500 Q CB 1.856 29.939 28.738 -1.091 0.000 1.218 500 Q HN 0.806 nan 8.270 nan 0.000 0.470 501 S N -0.780 114.814 115.700 -0.177 0.000 2.596 501 S HA 0.653 5.116 4.470 -0.012 0.000 0.270 501 S C -1.745 173.060 174.600 0.341 0.000 1.155 501 S CA -0.913 57.376 58.200 0.148 0.000 0.827 501 S CB 1.504 64.782 63.200 0.130 0.000 1.130 501 S HN 0.572 nan 8.310 nan 0.000 0.467 502 W N 2.148 123.579 121.300 0.219 0.000 2.604 502 W HA 0.462 5.115 4.660 -0.012 0.000 0.302 502 W C -1.659 174.917 176.519 0.095 0.000 1.013 502 W CA -1.238 56.214 57.345 0.179 0.000 1.338 502 W CB 0.832 30.358 29.460 0.110 0.000 1.233 502 W HN 0.884 nan 8.180 nan 0.000 0.390 503 N N 5.939 124.851 118.700 0.352 0.000 2.800 503 N HA 0.347 5.080 4.740 -0.012 0.000 0.240 503 N C -2.306 173.284 175.510 0.134 0.000 1.096 503 N CA -0.794 52.367 53.050 0.185 0.000 0.877 503 N CB 1.666 40.238 38.487 0.141 0.000 1.138 503 N HN 0.048 nan 8.380 nan 0.000 0.509 504 P HA 0.350 nan 4.420 nan 0.000 0.307 504 P C -0.516 176.685 177.300 -0.164 0.000 1.307 504 P CA -0.609 62.486 63.100 -0.008 0.000 0.814 504 P CB 1.104 32.770 31.700 -0.056 0.000 1.311 505 V N 2.719 122.427 119.914 -0.342 0.000 2.529 505 V HA 0.126 4.238 4.120 -0.012 0.000 0.292 505 V C -1.665 174.075 176.094 -0.590 0.000 1.028 505 V CA -0.920 60.897 62.300 -0.806 0.000 1.074 505 V CB -0.003 31.427 31.823 -0.655 0.000 0.958 505 V HN 0.599 nan 8.190 nan 0.000 0.481 506 P HA 0.048 nan 4.420 nan 0.000 0.271 506 P C 0.520 177.658 177.300 -0.271 0.000 1.218 506 P CA -0.350 62.557 63.100 -0.322 0.000 0.780 506 P CB 1.252 32.828 31.700 -0.206 0.000 0.901 507 L N 2.366 123.490 121.223 -0.166 0.000 2.275 507 L HA -0.004 4.329 4.340 -0.012 0.000 0.215 507 L C 0.805 177.612 176.870 -0.105 0.000 1.119 507 L CA 1.648 56.410 54.840 -0.131 0.000 0.790 507 L CB -0.718 41.289 42.059 -0.088 0.000 0.919 507 L HN 0.321 nan 8.230 nan 0.000 0.443 508 K N -0.111 120.237 120.400 -0.086 0.000 2.185 508 K HA 0.295 4.608 4.320 -0.012 0.000 0.269 508 K C -0.070 176.501 176.600 -0.048 0.000 0.987 508 K CA -0.426 55.830 56.287 -0.051 0.000 0.865 508 K CB 1.015 33.502 32.500 -0.022 0.000 1.090 508 K HN -0.133 nan 8.250 nan 0.000 0.450 509 T N 2.828 117.364 114.554 -0.032 0.000 2.792 509 T HA 0.025 4.368 4.350 -0.012 0.000 0.286 509 T C 0.212 174.940 174.700 0.046 0.000 0.970 509 T CA 0.364 62.461 62.100 -0.005 0.000 1.187 509 T CB 0.087 68.955 68.868 -0.001 0.000 0.915 509 T HN 0.612 nan 8.240 nan 0.000 0.529 510 T N 1.446 116.066 114.554 0.110 0.000 2.529 510 T HA 0.737 5.080 4.350 -0.012 0.000 0.224 510 T C -0.308 174.542 174.700 0.250 0.000 0.791 510 T CA -0.885 61.320 62.100 0.176 0.000 1.241 510 T CB 1.134 70.148 68.868 0.244 0.000 1.554 510 T HN 0.619 nan 8.240 nan 0.000 0.491 511 S N 0.192 116.075 115.700 0.305 0.000 2.537 511 S HA 0.495 4.958 4.470 -0.012 0.000 0.271 511 S C -1.700 172.966 174.600 0.109 0.000 1.148 511 S CA -0.886 57.463 58.200 0.249 0.000 0.868 511 S CB 1.533 64.808 63.200 0.126 0.000 1.115 511 S HN 0.804 nan 8.310 nan 0.000 0.461 512 H N 1.830 120.782 119.070 -0.197 0.000 2.638 512 H HA 0.489 5.036 4.556 -0.015 0.000 0.303 512 H C -0.993 174.228 175.328 -0.178 0.000 1.034 512 H CA -0.053 55.695 56.048 -0.500 0.000 1.225 512 H CB 0.932 30.042 29.762 -1.087 0.000 1.394 512 H HN 0.766 nan 8.280 nan 0.000 0.477 513 T N 3.891 118.309 114.554 -0.227 0.000 2.795 513 T HA 0.413 4.756 4.350 -0.012 0.000 0.282 513 T C -0.174 174.466 174.700 -0.099 0.000 0.980 513 T CA -0.699 61.357 62.100 -0.072 0.000 1.012 513 T CB 1.128 69.966 68.868 -0.050 0.000 0.936 513 T HN 0.652 nan 8.240 nan 0.000 0.457 514 S N 1.676 117.398 115.700 0.037 0.000 2.607 514 S HA 0.780 5.243 4.470 -0.012 0.000 0.273 514 S C -0.826 173.832 174.600 0.097 0.000 1.148 514 S CA -0.942 57.283 58.200 0.042 0.000 0.833 514 S CB 1.787 65.036 63.200 0.081 0.000 1.130 514 S HN 0.461 nan 8.310 nan 0.000 0.470 515 S N 0.979 116.730 115.700 0.085 0.000 2.593 515 S HA 0.510 4.973 4.470 -0.012 0.000 0.297 515 S C -0.418 174.290 174.600 0.181 0.000 1.112 515 S CA -0.776 57.508 58.200 0.141 0.000 1.043 515 S CB 0.676 63.939 63.200 0.104 0.000 1.054 515 S HN 0.670 nan 8.310 nan 0.000 0.516 516 W N 0.000 121.323 121.300 0.039 0.000 2.388 516 W HA 0.000 4.652 4.660 -0.014 0.000 0.303 516 W CA 0.000 57.366 57.345 0.035 0.000 1.226 516 W CB 0.000 29.474 29.460 0.024 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535