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 1jrg_1_B DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGXXXXXXX XXXXKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKACKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGCGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L 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 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 E N -0.251 119.932 120.200 -0.027 0.000 2.301 2 E HA 0.510 4.860 4.350 0.000 0.000 0.275 2 E C -0.759 175.836 176.600 -0.008 0.000 1.030 2 E CA -0.398 55.991 56.400 -0.019 0.000 0.852 2 E CB 1.104 30.795 29.700 -0.015 0.000 1.060 2 E HN 0.720 nan 8.360 nan 0.000 0.401 3 L N 5.989 127.209 121.223 -0.005 0.000 2.385 3 L HA 0.149 4.489 4.340 0.000 0.000 0.281 3 L C 0.491 177.361 176.870 0.001 0.000 1.106 3 L CA 0.314 55.156 54.840 0.004 0.000 0.856 3 L CB 0.836 42.898 42.059 0.005 0.000 1.186 3 L HN 0.602 nan 8.230 nan 0.000 0.453 4 V N 0.974 120.889 119.914 0.002 0.000 3.661 4 V HA 0.315 4.435 4.120 0.000 0.000 0.271 4 V C 0.833 176.923 176.094 -0.006 0.000 1.315 4 V CA 0.379 62.676 62.300 -0.004 0.000 1.072 4 V CB 0.294 32.112 31.823 -0.008 0.000 0.830 4 V HN 0.720 nan 8.190 nan 0.000 0.443 5 S N 1.461 117.160 115.700 -0.001 0.000 2.439 5 S HA 0.261 4.731 4.470 0.000 0.000 0.282 5 S C 0.710 175.311 174.600 0.002 0.000 1.170 5 S CA -0.304 57.894 58.200 -0.004 0.000 1.054 5 S CB 0.740 63.940 63.200 0.001 0.000 0.956 5 S HN 0.511 nan 8.310 nan 0.000 0.490 6 D N 3.493 123.891 120.400 -0.003 0.000 2.263 6 D HA -0.039 4.601 4.640 0.000 0.000 0.208 6 D C 1.227 177.535 176.300 0.013 0.000 0.971 6 D CA 1.057 55.059 54.000 0.003 0.000 0.867 6 D CB 0.246 41.044 40.800 -0.003 0.000 0.929 6 D HN 0.521 nan 8.370 nan 0.000 0.492 7 K N 0.063 120.471 120.400 0.014 0.000 2.358 7 K HA 0.316 4.637 4.320 0.000 0.000 0.197 7 K C 1.735 178.365 176.600 0.050 0.000 1.025 7 K CA 0.142 56.450 56.287 0.035 0.000 1.104 7 K CB 0.376 32.891 32.500 0.024 0.000 0.855 7 K HN -0.029 nan 8.250 nan 0.000 0.531 8 A N 1.912 124.755 122.820 0.037 0.000 1.927 8 A HA -0.139 4.182 4.320 0.000 0.000 0.220 8 A C 1.901 179.526 177.584 0.070 0.000 1.185 8 A CA 1.329 53.395 52.037 0.049 0.000 0.639 8 A CB -0.556 18.470 19.000 0.042 0.000 0.820 8 A HN 0.248 nan 8.150 nan 0.000 0.451 9 L N 0.078 121.339 121.223 0.063 0.000 2.653 9 L HA 0.106 4.447 4.340 0.000 0.000 0.231 9 L C -0.005 176.910 176.870 0.075 0.000 1.153 9 L CA -0.224 54.655 54.840 0.064 0.000 0.933 9 L CB -0.549 41.535 42.059 0.041 0.000 1.175 9 L HN 0.574 nan 8.230 nan 0.000 0.473 10 E N 0.623 120.888 120.200 0.109 0.000 2.283 10 E HA 0.331 4.682 4.350 0.000 0.000 0.278 10 E C -0.036 176.682 176.600 0.198 0.000 1.027 10 E CA -0.477 55.997 56.400 0.123 0.000 0.843 10 E CB 1.150 30.936 29.700 0.143 0.000 1.062 10 E HN 0.089 nan 8.360 nan 0.000 0.401 11 S N 1.584 117.334 115.700 0.083 0.000 2.707 11 S HA 0.603 5.073 4.470 0.000 0.000 0.276 11 S C 0.436 174.902 174.600 -0.223 0.000 1.179 11 S CA -0.725 57.501 58.200 0.042 0.000 0.992 11 S CB 1.115 64.278 63.200 -0.060 0.000 1.030 11 S HN 0.760 nan 8.310 nan 0.000 0.554 12 A N 1.282 123.811 122.820 -0.486 0.000 2.492 12 A HA 0.492 4.812 4.320 0.000 0.000 0.236 12 A C -2.331 174.814 177.584 -0.732 0.000 1.078 12 A CA -0.905 50.324 52.037 -1.347 0.000 0.773 12 A CB -1.290 17.147 19.000 -0.938 0.000 1.023 12 A HN 0.693 nan 8.150 nan 0.000 0.504 13 P HA 0.179 nan 4.420 nan 0.000 0.274 13 P C 1.002 178.218 177.300 -0.140 0.000 1.237 13 P CA 0.199 63.150 63.100 -0.247 0.000 0.793 13 P CB 0.406 32.065 31.700 -0.068 0.000 0.977 14 T N -2.376 112.156 114.554 -0.036 0.000 3.051 14 T HA 0.004 4.354 4.350 0.000 0.000 0.269 14 T C 0.730 175.417 174.700 -0.022 0.000 1.127 14 T CA 0.403 62.527 62.100 0.041 0.000 1.107 14 T CB -0.533 68.388 68.868 0.088 0.000 0.898 14 T HN 0.086 nan 8.240 nan 0.000 0.517 15 V N 1.938 121.822 119.914 -0.050 0.000 2.465 15 V HA 0.661 4.781 4.120 0.000 0.000 0.279 15 V C 0.903 176.804 176.094 -0.321 0.000 1.045 15 V CA 0.397 62.627 62.300 -0.115 0.000 0.938 15 V CB 0.113 31.956 31.823 0.033 0.000 0.986 15 V HN 0.952 nan 8.190 nan 0.000 0.467 16 G N 4.256 112.357 108.800 -1.164 0.000 2.576 16 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 16 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 16 G C -0.373 174.130 174.900 -0.662 0.000 1.242 16 G CA -0.275 44.301 45.100 -0.873 0.000 0.819 16 G HN 0.691 nan 8.290 nan 0.000 0.655 17 W N 0.945 122.170 121.300 -0.126 0.000 2.392 17 W HA 0.140 4.800 4.660 0.000 0.000 0.279 17 W C 2.733 179.328 176.519 0.127 0.000 1.225 17 W CA 1.745 59.171 57.345 0.135 0.000 1.233 17 W CB -0.032 29.577 29.460 0.249 0.000 1.122 17 W HN 1.001 nan 8.180 nan 0.000 0.561 18 A N -0.760 122.206 122.820 0.245 0.000 2.172 18 A HA -0.098 4.223 4.320 0.000 0.000 0.216 18 A C 1.672 179.344 177.584 0.146 0.000 1.154 18 A CA 1.617 53.755 52.037 0.169 0.000 0.701 18 A CB -0.490 18.599 19.000 0.148 0.000 0.789 18 A HN 0.110 nan 8.150 nan 0.000 0.465 19 S N -0.074 115.665 115.700 0.066 0.000 2.602 19 S HA 0.187 4.657 4.470 0.000 0.000 0.240 19 S C 0.077 174.656 174.600 -0.035 0.000 0.992 19 S CA -0.346 57.889 58.200 0.058 0.000 0.971 19 S CB 0.164 63.389 63.200 0.041 0.000 0.855 19 S HN 0.503 nan 8.310 nan 0.000 0.481 20 Q N 1.953 121.762 119.800 0.015 0.000 2.282 20 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 20 Q C -0.085 175.774 176.000 -0.236 0.000 0.964 20 Q CA -0.239 55.554 55.803 -0.017 0.000 0.880 20 Q CB 1.116 30.007 28.738 0.254 0.000 1.286 20 Q HN 0.283 nan 8.270 nan 0.000 0.445 21 N N 0.773 119.349 118.700 -0.207 0.000 2.756 21 N HA -0.194 4.546 4.740 0.000 0.000 0.248 21 N C -0.501 174.887 175.510 -0.204 0.000 1.062 21 N CA 1.378 54.282 53.050 -0.243 0.000 0.696 21 N CB -0.888 37.350 38.487 -0.414 0.000 0.946 21 N HN 1.047 nan 8.380 nan 0.000 0.548 22 G N -1.581 107.057 108.800 -0.271 0.000 2.484 22 G HA2 0.107 4.067 3.960 0.000 0.000 0.685 22 G HA3 0.107 4.067 3.960 0.000 0.000 0.685 22 G C -0.600 174.121 174.900 -0.298 0.000 1.294 22 G CA -0.527 44.353 45.100 -0.367 0.000 0.879 22 G HN 0.272 nan 8.290 nan 0.000 0.646 23 F N 0.056 119.965 119.950 -0.068 0.000 2.378 23 F HA 0.632 5.159 4.527 0.000 0.000 0.325 23 F C 1.241 177.051 175.800 0.017 0.000 1.097 23 F CA -0.335 57.660 58.000 -0.008 0.000 1.079 23 F CB 2.203 41.184 39.000 -0.031 0.000 1.240 23 F HN 0.343 nan 8.300 nan 0.000 0.519 24 T N 0.357 115.088 114.554 0.295 0.000 2.853 24 T HA 0.198 4.548 4.350 0.000 0.000 0.317 24 T C 0.711 175.510 174.700 0.165 0.000 1.059 24 T CA -0.445 61.791 62.100 0.226 0.000 0.954 24 T CB 0.607 69.624 68.868 0.249 0.000 0.994 24 T HN 0.789 nan 8.240 nan 0.000 0.479 25 T N -0.228 114.409 114.554 0.138 0.000 3.023 25 T HA 0.467 4.817 4.350 0.000 0.000 0.253 25 T C 1.522 176.296 174.700 0.124 0.000 1.038 25 T CA 0.275 62.437 62.100 0.104 0.000 0.962 25 T CB 0.017 68.923 68.868 0.063 0.000 1.018 25 T HN 0.809 nan 8.240 nan 0.000 0.521 26 G N 1.494 110.374 108.800 0.133 0.000 2.591 26 G HA2 -0.139 3.821 3.960 0.000 0.000 0.298 26 G HA3 -0.139 3.821 3.960 0.000 0.000 0.298 26 G C 0.768 175.722 174.900 0.091 0.000 1.195 26 G CA 0.048 45.221 45.100 0.122 0.000 0.989 26 G HN 1.237 nan 8.290 nan 0.000 0.551 27 G N -0.057 108.799 108.800 0.093 0.000 3.707 27 G HA2 0.616 4.577 3.960 0.000 0.000 0.286 27 G HA3 0.616 4.577 3.960 0.000 0.000 0.286 27 G C 1.321 176.266 174.900 0.075 0.000 1.112 27 G CA 1.515 46.664 45.100 0.081 0.000 0.861 27 G HN 1.706 nan 8.290 nan 0.000 0.534 28 A N 0.325 123.188 122.820 0.073 0.000 2.131 28 A HA 0.280 4.600 4.320 0.000 0.000 0.220 28 A C 2.267 179.875 177.584 0.041 0.000 1.158 28 A CA 1.698 53.770 52.037 0.058 0.000 0.665 28 A CB -0.017 19.014 19.000 0.053 0.000 0.795 28 A HN 0.744 nan 8.150 nan 0.000 0.460 29 A N -0.875 121.969 122.820 0.041 0.000 2.379 29 A HA 0.647 4.968 4.320 0.000 0.000 0.236 29 A C 1.092 178.696 177.584 0.033 0.000 1.272 29 A CA 0.466 52.521 52.037 0.031 0.000 0.886 29 A CB -0.800 18.217 19.000 0.028 0.000 0.962 29 A HN 0.906 nan 8.150 nan 0.000 0.504 30 A N 0.848 123.694 122.820 0.043 0.000 2.520 30 A HA 0.460 4.780 4.320 0.000 0.000 0.235 30 A C 1.033 178.632 177.584 0.025 0.000 1.065 30 A CA 0.649 52.713 52.037 0.045 0.000 0.764 30 A CB -0.279 18.761 19.000 0.066 0.000 1.002 30 A HN 0.794 nan 8.150 nan 0.000 0.502 31 T N -0.203 114.362 114.554 0.018 0.000 2.847 31 T HA 0.369 4.720 4.350 0.000 0.000 0.279 31 T C 1.313 176.001 174.700 -0.019 0.000 0.984 31 T CA 0.011 62.111 62.100 0.000 0.000 0.988 31 T CB 0.858 69.725 68.868 -0.001 0.000 1.040 31 T HN 0.569 nan 8.240 nan 0.000 0.528 32 S N 0.746 116.428 115.700 -0.030 0.000 2.387 32 S HA -0.135 4.336 4.470 0.000 0.000 0.230 32 S C 1.418 175.959 174.600 -0.099 0.000 1.035 32 S CA 1.360 59.528 58.200 -0.052 0.000 1.014 32 S CB -0.563 62.611 63.200 -0.043 0.000 0.836 32 S HN 0.780 nan 8.310 nan 0.000 0.466 33 D N 1.310 121.655 120.400 -0.092 0.000 2.371 33 D HA 0.026 4.666 4.640 0.000 0.000 0.221 33 D C 0.498 176.659 176.300 -0.233 0.000 0.986 33 D CA 0.535 54.452 54.000 -0.138 0.000 0.899 33 D CB -0.218 40.538 40.800 -0.073 0.000 0.902 33 D HN 0.278 nan 8.370 nan 0.000 0.530 34 N N 0.379 118.980 118.700 -0.165 0.000 2.480 34 N HA 0.197 4.938 4.740 0.000 0.000 0.281 34 N C -0.536 174.947 175.510 -0.045 0.000 1.381 34 N CA -0.074 52.922 53.050 -0.090 0.000 0.903 34 N CB 1.316 39.872 38.487 0.115 0.000 1.274 34 N HN 0.145 nan 8.380 nan 0.000 0.505 35 I N 1.311 121.720 120.570 -0.269 0.000 2.410 35 I HA 0.335 4.505 4.170 0.000 0.000 0.286 35 I C -0.967 175.033 176.117 -0.195 0.000 1.009 35 I CA -0.640 60.620 61.300 -0.066 0.000 1.111 35 I CB 0.829 38.803 38.000 -0.043 0.000 1.262 35 I HN -0.101 nan 8.210 nan 0.000 0.443 36 Y N 5.875 126.200 120.300 0.042 0.000 2.598 36 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 36 Y C -0.089 175.836 175.900 0.041 0.000 1.038 36 Y CA -1.183 56.944 58.100 0.046 0.000 1.100 36 Y CB 1.845 40.346 38.460 0.068 0.000 1.281 36 Y HN 0.269 nan 8.280 nan 0.000 0.488 37 I N 2.863 123.560 120.570 0.212 0.000 2.468 37 I HA 0.426 4.596 4.170 0.000 0.000 0.284 37 I C -1.218 174.962 176.117 0.106 0.000 1.038 37 I CA -0.982 60.384 61.300 0.110 0.000 1.083 37 I CB 1.562 39.594 38.000 0.054 0.000 1.223 37 I HN 0.403 nan 8.210 nan 0.000 0.443 38 V N 2.063 122.019 119.914 0.070 0.000 2.581 38 V HA 0.663 4.783 4.120 0.000 0.000 0.303 38 V C 0.519 176.588 176.094 -0.042 0.000 1.041 38 V CA -0.120 62.208 62.300 0.048 0.000 0.907 38 V CB 1.438 33.325 31.823 0.106 0.000 0.994 38 V HN 0.851 nan 8.190 nan 0.000 0.442 39 T N -0.724 113.810 114.554 -0.032 0.000 3.004 39 T HA 0.318 4.668 4.350 0.000 0.000 0.266 39 T C 0.348 175.006 174.700 -0.069 0.000 0.986 39 T CA 0.405 62.463 62.100 -0.070 0.000 0.902 39 T CB -0.402 68.439 68.868 -0.044 0.000 1.118 39 T HN 1.012 nan 8.240 nan 0.000 0.522 40 N N -0.134 118.550 118.700 -0.026 0.000 2.732 40 N HA 0.385 5.125 4.740 0.000 0.000 0.259 40 N C 0.275 175.825 175.510 0.068 0.000 1.402 40 N CA -1.079 51.970 53.050 -0.003 0.000 0.829 40 N CB 0.812 39.302 38.487 0.005 0.000 1.495 40 N HN -0.100 nan 8.380 nan 0.000 0.511 41 I N 0.117 120.742 120.570 0.092 0.000 2.264 41 I HA -0.166 4.004 4.170 0.000 0.000 0.248 41 I C 1.793 178.006 176.117 0.159 0.000 1.111 41 I CA 1.689 63.096 61.300 0.179 0.000 1.382 41 I CB -0.439 37.645 38.000 0.139 0.000 1.060 41 I HN 0.696 nan 8.210 nan 0.000 0.418 42 S N -0.379 115.377 115.700 0.092 0.000 2.406 42 S HA -0.123 4.348 4.470 0.000 0.000 0.228 42 S C 1.898 176.541 174.600 0.072 0.000 1.020 42 S CA 1.170 59.409 58.200 0.064 0.000 0.965 42 S CB -0.257 62.966 63.200 0.040 0.000 0.798 42 S HN 0.572 nan 8.310 nan 0.000 0.488 43 E N -0.574 119.684 120.200 0.098 0.000 2.158 43 E HA -0.046 4.305 4.350 0.000 0.000 0.191 43 E C 1.573 178.262 176.600 0.148 0.000 0.982 43 E CA 0.610 57.074 56.400 0.106 0.000 0.823 43 E CB -0.119 29.641 29.700 0.099 0.000 0.766 43 E HN 0.503 nan 8.360 nan 0.000 0.468 44 F N 1.908 121.854 119.950 -0.006 0.000 2.113 44 F HA -0.171 4.357 4.527 0.000 0.000 0.297 44 F C 2.529 178.302 175.800 -0.046 0.000 1.103 44 F CA 1.907 59.902 58.000 -0.008 0.000 1.248 44 F CB -0.776 38.269 39.000 0.075 0.000 0.999 44 F HN -0.035 nan 8.300 nan 0.000 0.475 45 T N -2.725 111.800 114.554 -0.048 0.000 2.821 45 T HA -0.129 4.222 4.350 0.000 0.000 0.267 45 T C 2.227 176.836 174.700 -0.152 0.000 1.046 45 T CA 1.457 63.453 62.100 -0.173 0.000 1.139 45 T CB -0.891 67.934 68.868 -0.071 0.000 0.871 45 T HN 0.191 nan 8.240 nan 0.000 0.454 46 S N 1.884 117.538 115.700 -0.077 0.000 2.368 46 S HA 0.113 4.583 4.470 0.000 0.000 0.225 46 S C 2.625 177.146 174.600 -0.133 0.000 1.030 46 S CA 0.947 59.114 58.200 -0.056 0.000 0.999 46 S CB -0.775 62.433 63.200 0.014 0.000 0.844 46 S HN 0.757 nan 8.310 nan 0.000 0.459 47 A N 1.461 124.119 122.820 -0.270 0.000 1.898 47 A HA 0.057 4.378 4.320 0.000 0.000 0.216 47 A C 2.000 179.264 177.584 -0.533 0.000 1.181 47 A CA 1.030 52.631 52.037 -0.726 0.000 0.620 47 A CB -0.713 17.744 19.000 -0.904 0.000 0.819 47 A HN 0.458 nan 8.150 nan 0.000 0.442 48 L N 0.111 121.086 121.223 -0.413 0.000 2.450 48 L HA -0.081 4.259 4.340 0.000 0.000 0.224 48 L C 1.927 178.670 176.870 -0.212 0.000 1.149 48 L CA 0.736 55.369 54.840 -0.345 0.000 0.816 48 L CB -0.229 41.549 42.059 -0.468 0.000 0.932 48 L HN 0.228 nan 8.230 nan 0.000 0.449 49 S N -0.057 115.542 115.700 -0.167 0.000 2.660 49 S HA 0.080 4.550 4.470 0.000 0.000 0.223 49 S C 1.855 176.427 174.600 -0.048 0.000 0.963 49 S CA 0.565 58.712 58.200 -0.090 0.000 0.932 49 S CB 0.016 63.181 63.200 -0.060 0.000 0.775 49 S HN 0.451 nan 8.310 nan 0.000 0.531 50 A N 1.062 123.850 122.820 -0.054 0.000 2.235 50 A HA 0.478 4.798 4.320 0.000 0.000 0.208 50 A C 1.567 179.153 177.584 0.004 0.000 1.172 50 A CA 0.681 52.726 52.037 0.013 0.000 0.786 50 A CB -0.979 18.057 19.000 0.060 0.000 0.804 50 A HN 0.642 nan 8.150 nan 0.000 0.479 51 G N -0.731 108.054 108.800 -0.024 0.000 2.596 51 G HA2 -0.090 3.870 3.960 0.000 0.000 0.295 51 G HA3 -0.090 3.870 3.960 0.000 0.000 0.295 51 G C 1.243 176.138 174.900 -0.008 0.000 1.240 51 G CA 0.859 45.949 45.100 -0.017 0.000 0.985 51 G HN 1.477 nan 8.290 nan 0.000 0.555 52 A N 0.003 122.825 122.820 0.003 0.000 2.208 52 A HA 0.466 4.787 4.320 0.000 0.000 0.209 52 A C 1.143 178.739 177.584 0.020 0.000 1.161 52 A CA 1.785 53.828 52.037 0.009 0.000 0.782 52 A CB -0.187 18.820 19.000 0.011 0.000 0.816 52 A HN 0.975 nan 8.150 nan 0.000 0.477 53 E N 0.777 120.993 120.200 0.026 0.000 2.452 53 E HA 0.359 4.709 4.350 0.000 0.000 0.261 53 E C 0.333 176.963 176.600 0.050 0.000 0.987 53 E CA 0.479 56.902 56.400 0.039 0.000 0.926 53 E CB 0.465 30.195 29.700 0.049 0.000 0.934 53 E HN 0.408 nan 8.360 nan 0.000 0.452 54 A N 5.545 128.396 122.820 0.051 0.000 2.548 54 A HA 0.225 4.545 4.320 0.000 0.000 0.247 54 A C -0.171 177.466 177.584 0.088 0.000 1.067 54 A CA 0.399 52.472 52.037 0.061 0.000 0.757 54 A CB -0.179 18.852 19.000 0.052 0.000 0.996 54 A HN 0.588 nan 8.150 nan 0.000 0.504 55 K N 2.107 122.569 120.400 0.104 0.000 2.508 55 K HA 0.686 5.006 4.320 0.000 0.000 0.260 55 K C -1.644 175.050 176.600 0.158 0.000 0.949 55 K CA -0.879 55.508 56.287 0.166 0.000 0.834 55 K CB 1.606 34.218 32.500 0.186 0.000 1.365 55 K HN 0.311 nan 8.250 nan 0.000 0.437 56 I N 3.749 124.442 120.570 0.206 0.000 2.382 56 I HA 0.341 4.511 4.170 0.000 0.000 0.285 56 I C -0.502 175.760 176.117 0.241 0.000 1.007 56 I CA -0.804 60.599 61.300 0.172 0.000 1.142 56 I CB 1.178 39.252 38.000 0.124 0.000 1.289 56 I HN 0.634 nan 8.210 nan 0.000 0.453 57 I N 6.377 127.065 120.570 0.196 0.000 2.359 57 I HA 0.261 4.431 4.170 0.000 0.000 0.284 57 I C 0.052 176.264 176.117 0.157 0.000 1.018 57 I CA -0.560 60.865 61.300 0.210 0.000 1.173 57 I CB 0.971 39.102 38.000 0.218 0.000 1.326 57 I HN 0.425 nan 8.210 nan 0.000 0.462 58 Q N 6.280 126.158 119.800 0.129 0.000 2.296 58 Q HA 0.444 4.784 4.340 0.000 0.000 0.257 58 Q C -0.665 175.341 176.000 0.010 0.000 0.942 58 Q CA -0.666 55.172 55.803 0.059 0.000 0.939 58 Q CB 2.030 30.797 28.738 0.047 0.000 1.198 58 Q HN 0.473 nan 8.270 nan 0.000 0.429 59 I N 2.932 123.470 120.570 -0.053 0.000 2.337 59 I HA 0.156 4.326 4.170 0.000 0.000 0.291 59 I C 0.095 176.117 176.117 -0.158 0.000 1.046 59 I CA -0.323 60.874 61.300 -0.172 0.000 1.324 59 I CB 0.554 38.367 38.000 -0.312 0.000 1.409 59 I HN 0.509 nan 8.210 nan 0.000 0.494 60 K N 5.553 125.862 120.400 -0.152 0.000 2.334 60 K HA 0.579 4.899 4.320 0.000 0.000 0.265 60 K C 0.457 176.967 176.600 -0.150 0.000 1.039 60 K CA 0.124 56.339 56.287 -0.120 0.000 0.920 60 K CB 0.717 33.172 32.500 -0.074 0.000 1.160 60 K HN 0.854 nan 8.250 nan 0.000 0.451 61 G N 2.186 110.897 108.800 -0.148 0.000 2.539 61 G HA2 -0.261 3.700 3.960 0.000 0.000 0.256 61 G HA3 -0.261 3.700 3.960 0.000 0.000 0.256 61 G C -0.681 174.095 174.900 -0.206 0.000 1.233 61 G CA -0.161 44.849 45.100 -0.150 0.000 0.936 61 G HN 0.605 nan 8.290 nan 0.000 0.571 62 T N 1.666 116.112 114.554 -0.181 0.000 2.799 62 T HA 0.584 4.934 4.350 0.000 0.000 0.286 62 T C 0.294 174.857 174.700 -0.229 0.000 0.973 62 T CA -0.293 61.685 62.100 -0.204 0.000 1.035 62 T CB 1.139 69.932 68.868 -0.125 0.000 0.932 62 T HN 0.539 nan 8.240 nan 0.000 0.469 63 I N 3.525 123.893 120.570 -0.336 0.000 2.330 63 I HA 0.232 4.403 4.170 0.000 0.000 0.286 63 I C 0.083 176.152 176.117 -0.081 0.000 1.025 63 I CA -0.772 60.362 61.300 -0.278 0.000 1.197 63 I CB 1.028 38.688 38.000 -0.566 0.000 1.358 63 I HN 0.616 nan 8.210 nan 0.000 0.467 64 D N 7.079 127.463 120.400 -0.026 0.000 2.380 64 D HA 0.162 4.802 4.640 0.000 0.000 0.230 64 D C 1.223 177.560 176.300 0.062 0.000 1.154 64 D CA -0.396 53.617 54.000 0.022 0.000 0.859 64 D CB 0.934 41.727 40.800 -0.011 0.000 1.045 64 D HN 0.240 nan 8.370 nan 0.000 0.495 65 I N 2.701 123.348 120.570 0.128 0.000 2.530 65 I HA -0.205 3.965 4.170 0.000 0.000 0.257 65 I C 2.018 178.207 176.117 0.120 0.000 1.179 65 I CA 0.920 62.318 61.300 0.162 0.000 1.440 65 I CB -1.392 36.723 38.000 0.192 0.000 1.087 65 I HN 0.450 nan 8.210 nan 0.000 0.440 66 S N 0.249 115.967 115.700 0.029 0.000 2.593 66 S HA 0.150 4.620 4.470 0.000 0.000 0.217 66 S C 1.717 176.238 174.600 -0.132 0.000 0.966 66 S CA 0.347 58.443 58.200 -0.174 0.000 0.914 66 S CB -0.384 62.536 63.200 -0.467 0.000 0.776 66 S HN 0.551 nan 8.310 nan 0.000 0.523 67 G N 1.052 109.824 108.800 -0.047 0.000 2.296 67 G HA2 -0.010 3.951 3.960 0.000 0.000 0.282 67 G HA3 -0.010 3.951 3.960 0.000 0.000 0.282 67 G C 1.132 175.994 174.900 -0.063 0.000 1.014 67 G CA 0.486 45.563 45.100 -0.038 0.000 0.812 67 G HN 1.848 nan 8.290 nan 0.000 0.508 68 G N -2.727 106.022 108.800 -0.085 0.000 2.205 68 G HA2 -0.121 3.839 3.960 0.000 0.000 0.261 68 G HA3 -0.121 3.839 3.960 0.000 0.000 0.261 68 G C 0.350 175.183 174.900 -0.112 0.000 0.980 68 G CA 0.894 45.944 45.100 -0.084 0.000 0.632 68 G HN 1.678 nan 8.290 nan 0.000 0.533 69 T N 4.236 118.696 114.554 -0.156 0.000 2.853 69 T HA 0.551 4.901 4.350 0.000 0.000 0.317 69 T C -1.921 172.593 174.700 -0.310 0.000 1.059 69 T CA -0.710 61.286 62.100 -0.173 0.000 0.954 69 T CB 2.393 71.184 68.868 -0.129 0.000 0.994 69 T HN 0.266 nan 8.240 nan 0.000 0.479 70 P HA 0.021 nan 4.420 nan 0.000 0.268 70 P C -0.758 176.349 177.300 -0.322 0.000 1.208 70 P CA -0.294 62.608 63.100 -0.329 0.000 0.777 70 P CB 0.541 32.154 31.700 -0.145 0.000 0.875 71 Y N 0.097 120.377 120.300 -0.033 0.000 2.377 71 Y HA 0.038 4.588 4.550 0.000 0.000 0.330 71 Y C 2.322 178.219 175.900 -0.006 0.000 1.108 71 Y CA 0.121 58.200 58.100 -0.035 0.000 1.308 71 Y CB 0.198 38.622 38.460 -0.061 0.000 1.216 71 Y HN 0.416 nan 8.280 nan 0.000 0.518 72 T N -1.987 112.651 114.554 0.139 0.000 2.942 72 T HA 0.001 4.351 4.350 0.000 0.000 0.265 72 T C -0.065 174.709 174.700 0.124 0.000 1.062 72 T CA 1.266 63.425 62.100 0.098 0.000 1.139 72 T CB -0.211 68.699 68.868 0.070 0.000 0.883 72 T HN 0.749 nan 8.240 nan 0.000 0.468 73 D N -1.373 119.117 120.400 0.151 0.000 2.713 73 D HA 0.229 4.869 4.640 0.000 0.000 0.306 73 D C 0.334 176.755 176.300 0.202 0.000 1.299 73 D CA -0.969 53.140 54.000 0.181 0.000 0.823 73 D CB -0.095 40.812 40.800 0.178 0.000 1.353 73 D HN -0.102 nan 8.370 nan 0.000 0.447 74 F N 1.412 121.446 119.950 0.140 0.000 2.063 74 F HA -0.158 4.369 4.527 0.000 0.000 0.298 74 F C 2.260 178.177 175.800 0.194 0.000 1.109 74 F CA 3.191 61.308 58.000 0.195 0.000 1.212 74 F CB -0.846 38.255 39.000 0.169 0.000 0.973 74 F HN 0.516 nan 8.300 nan 0.000 0.480 75 A N -0.043 122.755 122.820 -0.037 0.000 1.869 75 A HA -0.357 3.963 4.320 0.000 0.000 0.218 75 A C 2.018 179.487 177.584 -0.191 0.000 1.203 75 A CA 2.461 54.406 52.037 -0.154 0.000 0.638 75 A CB -1.572 17.463 19.000 0.059 0.000 0.831 75 A HN 0.577 nan 8.150 nan 0.000 0.450 76 D N -1.396 118.961 120.400 -0.071 0.000 2.144 76 D HA -0.195 4.445 4.640 0.000 0.000 0.199 76 D C 2.124 178.324 176.300 -0.167 0.000 0.984 76 D CA 1.629 55.608 54.000 -0.034 0.000 0.834 76 D CB -0.225 40.629 40.800 0.090 0.000 0.955 76 D HN 0.629 nan 8.370 nan 0.000 0.465 77 Q N -0.063 119.519 119.800 -0.364 0.000 2.167 77 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 77 Q C 2.035 177.393 176.000 -1.070 0.000 0.970 77 Q CA 1.166 56.353 55.803 -1.026 0.000 0.855 77 Q CB 0.001 28.256 28.738 -0.805 0.000 0.911 77 Q HN 0.146 nan 8.270 nan 0.000 0.438 78 K N -0.807 119.142 120.400 -0.751 0.000 2.155 78 K HA -0.029 4.292 4.320 0.000 0.000 0.203 78 K C 1.558 177.908 176.600 -0.416 0.000 1.052 78 K CA 1.020 56.919 56.287 -0.647 0.000 0.948 78 K CB -0.029 32.193 32.500 -0.464 0.000 0.728 78 K HN 0.248 nan 8.250 nan 0.000 0.448 79 A N 0.497 123.131 122.820 -0.310 0.000 2.178 79 A HA 0.087 4.407 4.320 0.000 0.000 0.211 79 A C 1.629 179.124 177.584 -0.147 0.000 1.157 79 A CA 0.296 52.227 52.037 -0.178 0.000 0.780 79 A CB 0.076 19.012 19.000 -0.107 0.000 0.828 79 A HN 0.216 nan 8.150 nan 0.000 0.476 80 R N -1.021 119.368 120.500 -0.185 0.000 2.412 80 R HA 0.048 4.389 4.340 0.000 0.000 0.212 80 R C 1.851 178.100 176.300 -0.085 0.000 0.878 80 R CA 0.988 57.054 56.100 -0.057 0.000 1.022 80 R CB 0.138 30.527 30.300 0.148 0.000 1.265 80 R HN 0.527 nan 8.270 nan 0.000 0.620 81 S N 0.250 115.746 115.700 -0.340 0.000 2.535 81 S HA 0.092 4.562 4.470 0.000 0.000 0.214 81 S C 0.603 175.027 174.600 -0.293 0.000 0.980 81 S CA -0.134 57.868 58.200 -0.330 0.000 0.907 81 S CB 0.391 63.168 63.200 -0.705 0.000 0.790 81 S HN -0.002 nan 8.310 nan 0.000 0.510 82 Q N 2.410 122.028 119.800 -0.303 0.000 2.503 82 Q HA 0.363 4.704 4.340 0.000 0.000 0.227 82 Q C -0.759 175.173 176.000 -0.113 0.000 1.109 82 Q CA -0.181 55.508 55.803 -0.191 0.000 0.922 82 Q CB 0.551 29.187 28.738 -0.169 0.000 1.249 82 Q HN 0.427 nan 8.270 nan 0.000 0.530 83 I N 2.113 122.631 120.570 -0.086 0.000 2.352 83 I HA 0.162 4.333 4.170 0.000 0.000 0.290 83 I C 0.478 176.531 176.117 -0.107 0.000 1.036 83 I CA -0.419 60.828 61.300 -0.088 0.000 1.336 83 I CB 0.164 38.149 38.000 -0.026 0.000 1.407 83 I HN 0.192 nan 8.210 nan 0.000 0.497 84 N N 6.633 125.259 118.700 -0.123 0.000 2.455 84 N HA 0.337 5.077 4.740 0.000 0.000 0.280 84 N C -0.375 175.049 175.510 -0.143 0.000 1.055 84 N CA -0.486 52.500 53.050 -0.106 0.000 0.961 84 N CB 2.159 40.599 38.487 -0.079 0.000 1.121 84 N HN 0.315 nan 8.380 nan 0.000 0.476 85 I N 4.359 124.867 120.570 -0.103 0.000 2.304 85 I HA 0.294 4.464 4.170 0.000 0.000 0.291 85 I C -1.684 174.394 176.117 -0.065 0.000 1.018 85 I CA -2.390 58.852 61.300 -0.097 0.000 1.260 85 I CB 0.683 38.657 38.000 -0.044 0.000 1.390 85 I HN 0.205 nan 8.210 nan 0.000 0.475 86 P HA 0.208 nan 4.420 nan 0.000 0.277 86 P C -0.417 176.871 177.300 -0.020 0.000 1.276 86 P CA -0.449 62.625 63.100 -0.044 0.000 0.788 86 P CB 0.882 32.549 31.700 -0.055 0.000 1.114 87 A N 0.413 123.227 122.820 -0.010 0.000 2.425 87 A HA 0.148 4.469 4.320 0.000 0.000 0.242 87 A C 0.649 178.239 177.584 0.009 0.000 1.077 87 A CA -0.181 51.855 52.037 -0.003 0.000 0.781 87 A CB -1.041 17.957 19.000 -0.004 0.000 1.020 87 A HN 0.733 nan 8.150 nan 0.000 0.494 88 N N -0.050 118.660 118.700 0.018 0.000 2.727 88 N HA -0.129 4.611 4.740 0.000 0.000 0.251 88 N C -0.577 174.961 175.510 0.048 0.000 1.040 88 N CA 1.541 54.612 53.050 0.035 0.000 0.712 88 N CB -1.515 36.990 38.487 0.031 0.000 0.912 88 N HN 0.700 nan 8.380 nan 0.000 0.545 89 T N 0.347 114.932 114.554 0.051 0.000 2.863 89 T HA 0.477 4.827 4.350 0.000 0.000 0.285 89 T C 0.220 174.970 174.700 0.082 0.000 1.009 89 T CA -0.272 61.864 62.100 0.059 0.000 0.989 89 T CB 2.315 71.203 68.868 0.032 0.000 1.004 89 T HN -0.002 nan 8.240 nan 0.000 0.455 90 T N 2.622 117.233 114.554 0.095 0.000 2.864 90 T HA 0.449 4.799 4.350 0.000 0.000 0.310 90 T C -0.315 174.449 174.700 0.107 0.000 1.040 90 T CA -0.420 61.741 62.100 0.101 0.000 0.977 90 T CB 0.694 69.626 68.868 0.107 0.000 0.976 90 T HN 0.342 nan 8.240 nan 0.000 0.459 91 V N 5.760 125.736 119.914 0.104 0.000 2.383 91 V HA 0.532 4.652 4.120 0.000 0.000 0.275 91 V C -0.196 175.944 176.094 0.077 0.000 1.036 91 V CA -0.713 61.670 62.300 0.138 0.000 0.889 91 V CB 1.299 33.236 31.823 0.189 0.000 0.985 91 V HN 0.690 nan 8.190 nan 0.000 0.459 92 I N 4.386 124.995 120.570 0.065 0.000 2.548 92 I HA 0.569 4.739 4.170 0.000 0.000 0.287 92 I C 0.439 176.557 176.117 0.001 0.000 1.103 92 I CA -0.019 61.291 61.300 0.016 0.000 1.049 92 I CB 1.607 39.614 38.000 0.012 0.000 1.232 92 I HN 0.699 nan 8.210 nan 0.000 0.429 93 G N 7.340 116.128 108.800 -0.020 0.000 2.503 93 G HA2 0.500 4.461 3.960 0.000 0.000 0.257 93 G HA3 0.500 4.461 3.960 0.000 0.000 0.257 93 G C -0.562 174.305 174.900 -0.054 0.000 1.214 93 G CA -0.479 44.591 45.100 -0.051 0.000 0.839 93 G HN 0.585 nan 8.290 nan 0.000 0.559 94 L N 1.112 122.296 121.223 -0.065 0.000 2.344 94 L HA 0.657 4.997 4.340 0.000 0.000 0.272 94 L C 1.265 178.095 176.870 -0.066 0.000 1.035 94 L CA 0.105 54.911 54.840 -0.057 0.000 0.807 94 L CB 1.254 43.283 42.059 -0.050 0.000 1.237 94 L HN 1.020 nan 8.230 nan 0.000 0.442 95 G N 1.281 110.045 108.800 -0.061 0.000 2.575 95 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 95 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 95 G C 0.508 175.367 174.900 -0.068 0.000 1.264 95 G CA 0.261 45.324 45.100 -0.063 0.000 0.935 95 G HN 0.853 nan 8.290 nan 0.000 0.568 96 T N -2.892 111.622 114.554 -0.068 0.000 3.054 96 T HA 0.370 4.721 4.350 0.000 0.000 0.255 96 T C 0.822 175.475 174.700 -0.079 0.000 1.035 96 T CA 1.182 63.241 62.100 -0.067 0.000 0.941 96 T CB 0.276 69.106 68.868 -0.063 0.000 1.026 96 T HN 0.993 nan 8.240 nan 0.000 0.533 97 D N 0.976 121.323 120.400 -0.090 0.000 2.650 97 D HA 0.349 4.989 4.640 0.000 0.000 0.265 97 D C 0.182 176.409 176.300 -0.122 0.000 1.339 97 D CA -0.599 53.333 54.000 -0.114 0.000 0.816 97 D CB 0.020 40.750 40.800 -0.116 0.000 1.091 97 D HN 0.403 nan 8.370 nan 0.000 0.483 98 A N 1.318 124.074 122.820 -0.107 0.000 2.409 98 A HA 0.520 4.840 4.320 0.000 0.000 0.267 98 A C 0.290 177.797 177.584 -0.127 0.000 1.127 98 A CA -0.136 51.811 52.037 -0.151 0.000 0.795 98 A CB 0.284 19.204 19.000 -0.134 0.000 1.061 98 A HN 0.449 nan 8.150 nan 0.000 0.502 99 K N 1.127 121.388 120.400 -0.231 0.000 2.555 99 K HA 0.761 5.081 4.320 0.000 0.000 0.279 99 K C -1.663 174.734 176.600 -0.338 0.000 0.986 99 K CA -0.719 55.506 56.287 -0.104 0.000 0.880 99 K CB 1.145 33.692 32.500 0.078 0.000 1.474 99 K HN 0.273 nan 8.250 nan 0.000 0.433 100 F N 1.299 121.265 119.950 0.027 0.000 2.520 100 F HA 0.614 5.141 4.527 0.000 0.000 0.322 100 F C -0.193 175.635 175.800 0.046 0.000 1.103 100 F CA -0.760 57.230 58.000 -0.016 0.000 0.926 100 F CB 1.979 40.946 39.000 -0.054 0.000 1.154 100 F HN 0.596 nan 8.300 nan 0.000 0.453 101 I N -0.565 120.139 120.570 0.223 0.000 2.969 101 I HA 0.555 4.725 4.170 0.000 0.000 0.307 101 I C -0.461 175.753 176.117 0.161 0.000 1.149 101 I CA -1.103 60.301 61.300 0.174 0.000 1.008 101 I CB 2.210 40.285 38.000 0.125 0.000 1.232 101 I HN 0.603 nan 8.210 nan 0.000 0.435 102 N N 1.781 120.575 118.700 0.157 0.000 2.741 102 N HA -0.137 4.603 4.740 0.000 0.000 0.250 102 N C -0.175 175.452 175.510 0.195 0.000 1.115 102 N CA 1.268 54.434 53.050 0.194 0.000 0.724 102 N CB -1.350 37.230 38.487 0.155 0.000 1.090 102 N HN 1.233 nan 8.380 nan 0.000 0.558 103 G N -2.172 106.692 108.800 0.106 0.000 2.548 103 G HA2 0.662 4.622 3.960 0.000 0.000 0.301 103 G HA3 0.662 4.622 3.960 0.000 0.000 0.301 103 G C -1.590 173.299 174.900 -0.019 0.000 1.349 103 G CA -0.162 44.943 45.100 0.007 0.000 0.792 103 G HN 0.099 nan 8.290 nan 0.000 0.481 104 S N -0.515 115.144 115.700 -0.069 0.000 2.538 104 S HA 0.606 5.077 4.470 0.000 0.000 0.288 104 S C -0.641 173.901 174.600 -0.096 0.000 1.108 104 S CA -0.568 57.598 58.200 -0.056 0.000 0.971 104 S CB 1.586 64.790 63.200 0.007 0.000 1.041 104 S HN 0.550 nan 8.310 nan 0.000 0.483 105 L N 3.570 124.713 121.223 -0.134 0.000 2.257 105 L HA 0.483 4.823 4.340 0.000 0.000 0.290 105 L C -0.761 176.061 176.870 -0.080 0.000 1.044 105 L CA -0.538 54.211 54.840 -0.152 0.000 0.810 105 L CB 0.380 42.293 42.059 -0.244 0.000 1.193 105 L HN 0.444 nan 8.230 nan 0.000 0.425 106 I N 5.110 125.644 120.570 -0.060 0.000 2.354 106 I HA 0.309 4.479 4.170 0.000 0.000 0.292 106 I C 0.075 176.176 176.117 -0.027 0.000 0.989 106 I CA -0.474 60.809 61.300 -0.029 0.000 1.188 106 I CB 2.107 40.098 38.000 -0.014 0.000 1.342 106 I HN 0.401 nan 8.210 nan 0.000 0.457 107 I N 5.138 125.702 120.570 -0.010 0.000 2.361 107 I HA 0.213 4.383 4.170 0.000 0.000 0.282 107 I C 0.119 176.243 176.117 0.012 0.000 1.075 107 I CA -0.177 61.123 61.300 -0.000 0.000 1.205 107 I CB 0.422 38.431 38.000 0.014 0.000 1.406 107 I HN 0.447 nan 8.210 nan 0.000 0.481 108 D N 4.568 124.972 120.400 0.006 0.000 2.317 108 D HA 0.286 4.927 4.640 0.000 0.000 0.234 108 D C 1.086 177.401 176.300 0.025 0.000 1.112 108 D CA -0.172 53.838 54.000 0.016 0.000 0.840 108 D CB 2.207 43.013 40.800 0.009 0.000 1.078 108 D HN 0.653 nan 8.370 nan 0.000 0.486 109 G N 2.408 111.234 108.800 0.043 0.000 3.088 109 G HA2 -0.090 3.871 3.960 0.000 0.000 0.212 109 G HA3 -0.090 3.871 3.960 0.000 0.000 0.212 109 G C 1.296 176.230 174.900 0.056 0.000 1.173 109 G CA 0.136 45.274 45.100 0.062 0.000 0.779 109 G HN 0.463 nan 8.290 nan 0.000 0.540 110 T N 1.463 116.039 114.554 0.037 0.000 2.821 110 T HA -0.108 4.242 4.350 0.000 0.000 0.267 110 T C 1.926 176.643 174.700 0.029 0.000 1.046 110 T CA 1.488 63.606 62.100 0.031 0.000 1.139 110 T CB -0.098 68.783 68.868 0.022 0.000 0.871 110 T HN 0.578 nan 8.240 nan 0.000 0.454 111 D N -0.015 120.399 120.400 0.025 0.000 2.339 111 D HA 0.215 4.855 4.640 0.000 0.000 0.217 111 D C 1.462 177.780 176.300 0.029 0.000 1.050 111 D CA 0.743 54.755 54.000 0.021 0.000 0.856 111 D CB 0.027 40.832 40.800 0.009 0.000 0.922 111 D HN 0.513 nan 8.370 nan 0.000 0.518 112 G N 0.467 109.293 108.800 0.044 0.000 2.184 112 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 112 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 112 G C 0.374 175.304 174.900 0.049 0.000 0.995 112 G CA -0.061 45.075 45.100 0.061 0.000 0.651 112 G HN 0.309 nan 8.290 nan 0.000 0.511 113 T N 1.608 116.181 114.554 0.031 0.000 2.866 113 T HA 0.412 4.762 4.350 0.000 0.000 0.293 113 T C 0.415 175.105 174.700 -0.017 0.000 1.005 113 T CA 1.286 63.391 62.100 0.008 0.000 1.162 113 T CB 0.249 69.122 68.868 0.007 0.000 0.968 113 T HN 1.232 nan 8.240 nan 0.000 0.530 114 N N 1.459 120.117 118.700 -0.070 0.000 3.046 114 N HA 0.406 5.147 4.740 0.000 0.000 0.243 114 N C -1.037 174.414 175.510 -0.098 0.000 1.452 114 N CA -1.066 51.865 53.050 -0.198 0.000 0.882 114 N CB 0.589 38.732 38.487 -0.574 0.000 1.425 114 N HN 0.318 nan 8.380 nan 0.000 0.517 115 N N -1.003 117.663 118.700 -0.056 0.000 2.610 115 N HA -0.141 4.599 4.740 0.000 0.000 0.271 115 N C -1.925 173.628 175.510 0.072 0.000 1.146 115 N CA 0.611 53.686 53.050 0.042 0.000 0.711 115 N CB -0.753 37.735 38.487 0.002 0.000 0.883 115 N HN 0.547 nan 8.380 nan 0.000 0.548 116 V N 3.763 123.740 119.914 0.105 0.000 2.588 116 V HA 0.571 4.692 4.120 0.000 0.000 0.304 116 V C 0.575 176.758 176.094 0.148 0.000 1.042 116 V CA -0.652 61.709 62.300 0.101 0.000 0.877 116 V CB 1.871 33.733 31.823 0.064 0.000 0.996 116 V HN 0.307 nan 8.190 nan 0.000 0.425 117 I N 5.687 126.339 120.570 0.138 0.000 2.382 117 I HA 0.459 4.629 4.170 0.000 0.000 0.286 117 I C -0.931 175.202 176.117 0.027 0.000 1.002 117 I CA -0.476 60.906 61.300 0.137 0.000 1.135 117 I CB 1.661 39.788 38.000 0.210 0.000 1.288 117 I HN 0.331 nan 8.210 nan 0.000 0.448 118 I N 6.759 127.298 120.570 -0.051 0.000 2.339 118 I HA 0.490 4.660 4.170 0.000 0.000 0.290 118 I C -0.113 175.899 176.117 -0.176 0.000 0.994 118 I CA -0.401 60.857 61.300 -0.070 0.000 1.191 118 I CB 1.292 39.252 38.000 -0.066 0.000 1.343 118 I HN 0.620 nan 8.210 nan 0.000 0.458 119 R N 4.492 124.913 120.500 -0.133 0.000 2.604 119 R HA 0.279 4.619 4.340 0.000 0.000 0.281 119 R C -0.111 176.134 176.300 -0.091 0.000 1.020 119 R CA -0.594 55.392 56.100 -0.190 0.000 0.899 119 R CB 1.124 31.264 30.300 -0.266 0.000 1.205 119 R HN 0.621 nan 8.270 nan 0.000 0.450 120 N N 1.024 119.681 118.700 -0.072 0.000 2.740 120 N HA -0.176 4.564 4.740 0.000 0.000 0.248 120 N C -1.399 174.105 175.510 -0.009 0.000 1.062 120 N CA 1.297 54.327 53.050 -0.033 0.000 0.704 120 N CB -0.640 37.804 38.487 -0.071 0.000 0.968 120 N HN 0.317 nan 8.380 nan 0.000 0.547 121 V N -2.472 117.453 119.914 0.018 0.000 2.823 121 V HA 0.684 4.805 4.120 0.000 0.000 0.312 121 V C -0.332 175.826 176.094 0.107 0.000 1.072 121 V CA -1.198 61.145 62.300 0.072 0.000 0.937 121 V CB 1.828 33.748 31.823 0.161 0.000 1.013 121 V HN 0.165 nan 8.190 nan 0.000 0.430 122 Y N 4.553 124.855 120.300 0.004 0.000 2.328 122 Y HA 0.751 5.301 4.550 0.000 0.000 0.337 122 Y C -0.453 175.484 175.900 0.063 0.000 1.008 122 Y CA -1.035 57.066 58.100 0.002 0.000 1.129 122 Y CB 1.334 39.777 38.460 -0.027 0.000 1.185 122 Y HN 0.628 nan 8.280 nan 0.000 0.476 123 I N 7.003 127.371 120.570 -0.336 0.000 2.382 123 I HA 0.190 4.361 4.170 0.000 0.000 0.285 123 I C -0.468 175.440 176.117 -0.349 0.000 1.007 123 I CA -0.624 60.584 61.300 -0.154 0.000 1.142 123 I CB 1.368 39.296 38.000 -0.121 0.000 1.289 123 I HN 0.684 nan 8.210 nan 0.000 0.453 124 Q N 5.515 125.279 119.800 -0.061 0.000 2.307 124 Q HA 0.219 4.560 4.340 0.000 0.000 0.259 124 Q C 0.034 176.069 176.000 0.059 0.000 0.998 124 Q CA -0.464 55.357 55.803 0.030 0.000 0.923 124 Q CB 0.817 29.724 28.738 0.282 0.000 1.196 124 Q HN 0.764 nan 8.270 nan 0.000 0.416 125 T N 3.855 118.419 114.554 0.017 0.000 2.849 125 T HA 0.103 4.453 4.350 0.000 0.000 0.289 125 T C -2.098 172.756 174.700 0.256 0.000 1.010 125 T CA -1.162 60.994 62.100 0.093 0.000 1.161 125 T CB 0.061 68.949 68.868 0.034 0.000 0.989 125 T HN 0.491 nan 8.240 nan 0.000 0.523 126 P HA 0.328 nan 4.420 nan 0.000 0.272 126 P C -0.400 177.059 177.300 0.264 0.000 1.223 126 P CA -0.561 62.677 63.100 0.229 0.000 0.784 126 P CB 0.765 32.565 31.700 0.168 0.000 0.923 127 I N 1.890 122.547 120.570 0.144 0.000 2.339 127 I HA 0.131 4.301 4.170 0.000 0.000 0.290 127 I C 0.682 176.844 176.117 0.076 0.000 0.994 127 I CA -0.589 60.704 61.300 -0.011 0.000 1.191 127 I CB 0.957 38.836 38.000 -0.202 0.000 1.343 127 I HN 0.241 nan 8.210 nan 0.000 0.458 128 D N 6.306 126.759 120.400 0.087 0.000 2.363 128 D HA 0.001 4.641 4.640 0.000 0.000 0.263 128 D C 1.085 177.407 176.300 0.037 0.000 1.258 128 D CA -0.044 54.063 54.000 0.178 0.000 0.907 128 D CB 1.406 42.220 40.800 0.022 0.000 1.107 128 D HN 0.387 nan 8.370 nan 0.000 0.495 129 V N 1.721 121.713 119.914 0.129 0.000 3.541 129 V HA 0.106 4.226 4.120 0.000 0.000 0.272 129 V C 0.549 176.712 176.094 0.115 0.000 1.215 129 V CA 0.586 62.949 62.300 0.105 0.000 1.176 129 V CB -0.821 31.094 31.823 0.153 0.000 0.854 129 V HN 0.665 nan 8.190 nan 0.000 0.496 130 E N 0.273 120.516 120.200 0.072 0.000 2.675 130 E HA 0.313 4.663 4.350 0.000 0.000 0.388 130 E C -3.056 173.473 176.600 -0.119 0.000 1.064 130 E CA -1.163 55.275 56.400 0.062 0.000 0.749 130 E CB 1.254 31.047 29.700 0.156 0.000 1.534 130 E HN 0.342 nan 8.360 nan 0.000 0.388 131 P HA 0.068 nan 4.420 nan 0.000 0.270 131 P C -0.949 176.400 177.300 0.081 0.000 1.223 131 P CA -0.042 62.948 63.100 -0.183 0.000 0.785 131 P CB 0.431 31.981 31.700 -0.250 0.000 0.923 132 H N 0.804 119.947 119.070 0.121 0.000 2.519 132 H HA 0.157 4.713 4.556 0.000 0.000 0.316 132 H C -0.501 174.811 175.328 -0.026 0.000 1.065 132 H CA -0.420 55.663 56.048 0.059 0.000 1.264 132 H CB -0.040 29.628 29.762 -0.158 0.000 1.413 132 H HN 0.410 nan 8.280 nan 0.000 0.465 133 Y N 2.887 123.039 120.300 -0.247 0.000 2.569 133 Y HA 0.025 4.575 4.550 0.000 0.000 0.332 133 Y C 0.193 175.865 175.900 -0.379 0.000 1.120 133 Y CA 0.187 57.832 58.100 -0.758 0.000 1.416 133 Y CB 0.418 38.180 38.460 -1.163 0.000 1.210 133 Y HN 0.521 nan 8.280 nan 0.000 0.528 134 E N 6.290 125.956 120.200 -0.890 0.000 2.156 134 E HA 0.073 4.423 4.350 0.000 0.000 0.279 134 E C 0.581 176.647 176.600 -0.890 0.000 0.965 134 E CA -0.635 55.379 56.400 -0.644 0.000 0.789 134 E CB 1.567 31.034 29.700 -0.389 0.000 1.098 134 E HN 0.717 nan 8.360 nan 0.000 0.397 135 K N 2.330 122.404 120.400 -0.544 0.000 2.366 135 K HA -0.176 4.144 4.320 0.000 0.000 0.202 135 K C 1.065 177.490 176.600 -0.291 0.000 1.045 135 K CA 1.610 57.688 56.287 -0.348 0.000 0.934 135 K CB 0.021 32.435 32.500 -0.144 0.000 0.746 135 K HN 0.617 nan 8.250 nan 0.000 0.470 136 G N -1.857 106.760 108.800 -0.304 0.000 3.146 136 G HA2 0.068 4.028 3.960 0.000 0.000 0.238 136 G HA3 0.068 4.028 3.960 0.000 0.000 0.238 136 G C 0.345 175.131 174.900 -0.189 0.000 1.022 136 G CA 0.481 45.462 45.100 -0.197 0.000 0.880 136 G HN 0.354 nan 8.290 nan 0.000 0.533 137 D N -0.235 120.006 120.400 -0.264 0.000 2.636 137 D HA 0.507 5.148 4.640 0.000 0.000 0.270 137 D C 1.304 177.475 176.300 -0.214 0.000 1.430 137 D CA 0.670 54.559 54.000 -0.185 0.000 0.796 137 D CB -0.399 40.319 40.800 -0.136 0.000 1.117 137 D HN 1.062 nan 8.370 nan 0.000 0.480 138 G N -0.081 108.497 108.800 -0.370 0.000 2.550 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.277 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.277 138 G C 0.072 174.705 174.900 -0.446 0.000 1.190 138 G CA 0.061 44.964 45.100 -0.329 0.000 0.971 138 G HN 0.690 nan 8.290 nan 0.000 0.559 139 W N 1.615 122.916 121.300 0.001 0.000 2.303 139 W HA 0.675 5.335 4.660 0.000 0.000 0.334 139 W C 0.552 176.994 176.519 -0.128 0.000 1.197 139 W CA -0.414 56.914 57.345 -0.029 0.000 1.262 139 W CB 0.855 30.293 29.460 -0.038 0.000 1.153 139 W HN 0.478 nan 8.180 nan 0.000 0.596 140 N N 1.181 119.939 118.700 0.097 0.000 2.371 140 N HA 0.506 5.246 4.740 0.000 0.000 0.291 140 N C -1.227 174.226 175.510 -0.096 0.000 1.053 140 N CA -0.569 52.465 53.050 -0.027 0.000 0.870 140 N CB 2.024 40.472 38.487 -0.064 0.000 1.503 140 N HN 0.452 nan 8.380 nan 0.000 0.485 141 A N 1.067 123.818 122.820 -0.116 0.000 2.327 141 A HA 0.250 4.570 4.320 0.000 0.000 0.283 141 A C 0.987 178.436 177.584 -0.225 0.000 1.127 141 A CA -0.062 51.878 52.037 -0.161 0.000 0.810 141 A CB 0.811 19.773 19.000 -0.062 0.000 1.066 141 A HN 0.800 nan 8.150 nan 0.000 0.492 142 E N 1.013 120.944 120.200 -0.448 0.000 2.413 142 E HA 0.103 4.453 4.350 0.000 0.000 0.203 142 E C -0.523 175.629 176.600 -0.748 0.000 0.957 142 E CA 0.021 55.997 56.400 -0.707 0.000 0.950 142 E CB 0.086 29.153 29.700 -1.054 0.000 0.957 142 E HN 0.739 nan 8.360 nan 0.000 0.497 143 W N 1.169 122.506 121.300 0.062 0.000 2.376 143 W HA 0.431 5.091 4.660 0.000 0.000 0.322 143 W C 0.087 176.639 176.519 0.056 0.000 1.160 143 W CA -1.132 56.239 57.345 0.043 0.000 1.218 143 W CB 0.728 30.192 29.460 0.007 0.000 1.205 143 W HN -0.130 nan 8.180 nan 0.000 0.559 144 D N 0.259 120.848 120.400 0.315 0.000 2.326 144 D HA 0.485 5.125 4.640 0.000 0.000 0.251 144 D C 0.706 177.070 176.300 0.107 0.000 1.023 144 D CA -0.262 53.834 54.000 0.161 0.000 0.966 144 D CB 2.055 42.925 40.800 0.116 0.000 1.156 144 D HN 0.326 nan 8.370 nan 0.000 0.494 145 A N 1.732 124.563 122.820 0.019 0.000 1.911 145 A HA 0.221 4.542 4.320 0.000 0.000 0.212 145 A C 0.679 178.229 177.584 -0.058 0.000 1.189 145 A CA 0.626 52.641 52.037 -0.036 0.000 0.639 145 A CB -0.030 18.901 19.000 -0.116 0.000 0.839 145 A HN 0.543 nan 8.150 nan 0.000 0.449 146 M N -0.372 119.199 119.600 -0.049 0.000 2.322 146 M HA 0.338 4.818 4.480 0.000 0.000 0.285 146 M C -2.077 174.213 176.300 -0.016 0.000 1.119 146 M CA -0.260 55.010 55.300 -0.050 0.000 0.953 146 M CB 1.854 34.410 32.600 -0.074 0.000 1.701 146 M HN 0.337 nan 8.290 nan 0.000 0.479 147 N N 5.181 123.879 118.700 -0.003 0.000 2.399 147 N HA 0.465 5.205 4.740 0.000 0.000 0.284 147 N C -1.702 173.817 175.510 0.014 0.000 1.025 147 N CA -0.645 52.414 53.050 0.015 0.000 0.885 147 N CB 1.313 39.822 38.487 0.038 0.000 1.339 147 N HN 0.529 nan 8.380 nan 0.000 0.487 148 I N 2.619 123.200 120.570 0.019 0.000 2.321 148 I HA 0.381 4.552 4.170 0.000 0.000 0.291 148 I C 0.617 176.751 176.117 0.029 0.000 0.998 148 I CA -0.210 61.106 61.300 0.027 0.000 1.227 148 I CB 0.470 38.491 38.000 0.036 0.000 1.368 148 I HN 0.537 nan 8.210 nan 0.000 0.466 149 T N 4.275 118.848 114.554 0.032 0.000 2.739 149 T HA 0.373 4.723 4.350 0.000 0.000 0.303 149 T C -0.392 174.329 174.700 0.034 0.000 1.389 149 T CA -0.557 61.560 62.100 0.029 0.000 1.001 149 T CB 0.927 69.810 68.868 0.025 0.000 1.436 149 T HN 0.775 nan 8.240 nan 0.000 0.500 150 N N 0.779 119.495 118.700 0.027 0.000 2.738 150 N HA -0.206 4.534 4.740 0.000 0.000 0.249 150 N C 0.619 176.158 175.510 0.048 0.000 1.047 150 N CA 0.744 53.812 53.050 0.030 0.000 0.707 150 N CB -1.310 37.195 38.487 0.030 0.000 0.937 150 N HN 1.398 nan 8.380 nan 0.000 0.545 151 G N -1.407 107.424 108.800 0.051 0.000 2.153 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 151 G C 0.310 175.307 174.900 0.162 0.000 0.994 151 G CA 0.434 45.585 45.100 0.084 0.000 0.698 151 G HN 1.006 nan 8.290 nan 0.000 0.521 152 A N 0.273 123.173 122.820 0.134 0.000 2.477 152 A HA 0.632 4.952 4.320 0.000 0.000 0.246 152 A C 0.373 178.098 177.584 0.236 0.000 1.078 152 A CA 0.868 52.996 52.037 0.152 0.000 0.770 152 A CB 0.042 19.092 19.000 0.084 0.000 1.011 152 A HN 1.885 nan 8.150 nan 0.000 0.494 153 H N -1.643 117.533 119.070 0.177 0.000 2.928 153 H HA 0.657 5.213 4.556 0.000 0.000 0.371 153 H C -0.613 174.924 175.328 0.348 0.000 1.186 153 H CA -0.827 55.376 56.048 0.257 0.000 1.134 153 H CB 0.531 30.524 29.762 0.384 0.000 1.824 153 H HN 0.835 nan 8.280 nan 0.000 0.554 154 H N -0.745 118.516 119.070 0.319 0.000 3.006 154 H HA 0.005 4.561 4.556 0.000 0.000 0.340 154 H C -1.493 173.925 175.328 0.150 0.000 1.118 154 H CA 0.723 56.902 56.048 0.219 0.000 1.110 154 H CB -1.376 28.453 29.762 0.110 0.000 1.608 154 H HN 0.579 nan 8.280 nan 0.000 0.395 155 V N 1.799 121.850 119.914 0.228 0.000 2.588 155 V HA 0.333 4.453 4.120 0.000 0.000 0.304 155 V C -0.461 175.806 176.094 0.288 0.000 1.042 155 V CA -0.798 61.630 62.300 0.213 0.000 0.877 155 V CB 1.880 33.789 31.823 0.143 0.000 0.996 155 V HN 0.550 nan 8.190 nan 0.000 0.425 156 W N 6.933 128.268 121.300 0.059 0.000 2.411 156 W HA 0.714 5.374 4.660 0.000 0.000 0.317 156 W C -1.277 175.240 176.519 -0.002 0.000 1.030 156 W CA -1.400 55.962 57.345 0.029 0.000 1.239 156 W CB 1.236 30.723 29.460 0.046 0.000 1.304 156 W HN 0.307 nan 8.180 nan 0.000 0.437 157 I N 5.859 126.387 120.570 -0.070 0.000 2.312 157 I HA 0.218 4.388 4.170 0.000 0.000 0.290 157 I C -0.543 175.262 176.117 -0.521 0.000 1.008 157 I CA -0.554 60.585 61.300 -0.268 0.000 1.226 157 I CB 0.862 38.779 38.000 -0.138 0.000 1.371 157 I HN 0.407 nan 8.210 nan 0.000 0.468 158 D N 4.218 124.204 120.400 -0.690 0.000 2.879 158 D HA 0.410 5.050 4.640 0.000 0.000 0.236 158 D C -0.341 175.749 176.300 -0.351 0.000 1.171 158 D CA -0.256 53.340 54.000 -0.673 0.000 0.868 158 D CB 0.824 40.892 40.800 -1.220 0.000 1.598 158 D HN 0.552 nan 8.370 nan 0.000 0.497 159 H N 0.530 119.424 119.070 -0.293 0.000 2.604 159 H HA -0.123 4.434 4.556 0.000 0.000 0.321 159 H C -0.860 174.361 175.328 -0.180 0.000 1.132 159 H CA 0.733 56.659 56.048 -0.203 0.000 1.129 159 H CB -0.931 28.734 29.762 -0.162 0.000 1.526 159 H HN 0.050 nan 8.280 nan 0.000 0.415 160 V N 0.544 120.371 119.914 -0.145 0.000 2.667 160 V HA 0.461 4.582 4.120 0.000 0.000 0.308 160 V C 0.698 176.703 176.094 -0.149 0.000 1.048 160 V CA -0.425 61.801 62.300 -0.123 0.000 0.928 160 V CB 2.332 34.062 31.823 -0.155 0.000 1.004 160 V HN 0.332 nan 8.190 nan 0.000 0.444 161 T N 5.429 119.905 114.554 -0.130 0.000 2.792 161 T HA 0.663 5.013 4.350 0.000 0.000 0.280 161 T C -0.507 173.963 174.700 -0.383 0.000 0.990 161 T CA -0.122 61.865 62.100 -0.188 0.000 0.960 161 T CB 0.819 69.680 68.868 -0.011 0.000 0.939 161 T HN 0.384 nan 8.240 nan 0.000 0.439 162 I N 2.580 122.934 120.570 -0.359 0.000 2.436 162 I HA 0.634 4.804 4.170 0.000 0.000 0.289 162 I C -0.013 175.884 176.117 -0.367 0.000 1.010 162 I CA -0.526 60.533 61.300 -0.402 0.000 1.098 162 I CB 1.823 39.642 38.000 -0.301 0.000 1.266 162 I HN 0.531 nan 8.210 nan 0.000 0.434 163 S N 3.212 118.676 115.700 -0.394 0.000 2.550 163 S HA 0.290 4.761 4.470 0.000 0.000 0.270 163 S C -0.024 174.512 174.600 -0.105 0.000 1.145 163 S CA -0.575 57.502 58.200 -0.205 0.000 0.852 163 S CB 1.730 64.886 63.200 -0.073 0.000 1.119 163 S HN 0.616 nan 8.310 nan 0.000 0.465 164 D N 2.111 122.477 120.400 -0.057 0.000 2.219 164 D HA 0.148 4.788 4.640 0.000 0.000 0.205 164 D C 1.635 178.033 176.300 0.163 0.000 0.970 164 D CA 1.698 55.695 54.000 -0.005 0.000 0.851 164 D CB -0.644 40.142 40.800 -0.024 0.000 0.943 164 D HN 0.897 nan 8.370 nan 0.000 0.488 165 G N 1.300 110.195 108.800 0.158 0.000 2.685 165 G HA2 -0.495 3.465 3.960 0.000 0.000 0.329 165 G HA3 -0.495 3.465 3.960 0.000 0.000 0.329 165 G C 1.196 176.209 174.900 0.188 0.000 1.271 165 G CA 0.637 45.865 45.100 0.214 0.000 1.003 165 G HN 0.256 nan 8.290 nan 0.000 0.549 166 N N -0.226 118.595 118.700 0.201 0.000 2.073 166 N HA -0.154 4.586 4.740 0.000 0.000 0.199 166 N C 0.960 176.610 175.510 0.234 0.000 1.023 166 N CA 1.887 55.051 53.050 0.191 0.000 0.880 166 N CB -0.166 38.444 38.487 0.205 0.000 1.052 166 N HN 0.355 nan 8.380 nan 0.000 0.449 167 F N 1.866 121.908 119.950 0.153 0.000 2.308 167 F HA 0.185 4.712 4.527 0.000 0.000 0.370 167 F C 0.220 176.150 175.800 0.218 0.000 1.100 167 F CA -0.724 57.372 58.000 0.160 0.000 1.108 167 F CB 0.622 39.724 39.000 0.169 0.000 1.293 167 F HN -0.168 nan 8.300 nan 0.000 0.478 168 T N 0.821 115.312 114.554 -0.104 0.000 2.934 168 T HA 0.211 4.562 4.350 0.000 0.000 0.283 168 T C 0.869 175.347 174.700 -0.369 0.000 1.005 168 T CA -0.799 61.282 62.100 -0.032 0.000 1.041 168 T CB 1.316 70.187 68.868 0.005 0.000 1.042 168 T HN 0.394 nan 8.240 nan 0.000 0.505 169 D N 1.051 121.246 120.400 -0.342 0.000 2.190 169 D HA -0.149 4.491 4.640 0.000 0.000 0.200 169 D C 1.804 177.717 176.300 -0.645 0.000 0.992 169 D CA 1.410 54.917 54.000 -0.822 0.000 0.854 169 D CB -0.234 40.289 40.800 -0.461 0.000 0.936 169 D HN 0.832 nan 8.370 nan 0.000 0.462 170 D N -0.362 119.771 120.400 -0.446 0.000 2.392 170 D HA -0.153 4.487 4.640 0.000 0.000 0.228 170 D C 1.428 177.555 176.300 -0.288 0.000 1.003 170 D CA 0.365 54.190 54.000 -0.291 0.000 0.917 170 D CB -0.286 40.373 40.800 -0.234 0.000 0.890 170 D HN 0.307 nan 8.370 nan 0.000 0.532 171 M N -0.587 118.709 119.600 -0.507 0.000 2.371 171 M HA 0.091 4.571 4.480 0.000 0.000 0.246 171 M C -0.329 175.844 176.300 -0.211 0.000 1.103 171 M CA -0.367 54.594 55.300 -0.565 0.000 1.010 171 M CB 0.317 32.205 32.600 -1.186 0.000 1.457 171 M HN -0.203 nan 8.290 nan 0.000 0.486 172 Y N 0.752 121.050 120.300 -0.003 0.000 2.511 172 Y HA 0.092 4.642 4.550 0.000 0.000 0.347 172 Y C 1.095 177.094 175.900 0.164 0.000 1.257 172 Y CA 0.007 58.258 58.100 0.251 0.000 1.469 172 Y CB 0.104 38.678 38.460 0.190 0.000 1.353 172 Y HN -0.094 nan 8.280 nan 0.000 0.617 173 T N 0.186 114.955 114.554 0.358 0.000 2.938 173 T HA 0.496 4.846 4.350 0.000 0.000 0.285 173 T C -0.404 174.371 174.700 0.124 0.000 1.028 173 T CA -0.595 61.611 62.100 0.176 0.000 1.005 173 T CB 0.691 69.616 68.868 0.094 0.000 1.157 173 T HN 0.601 nan 8.240 nan 0.000 0.550 174 T N 2.628 117.215 114.554 0.054 0.000 2.907 174 T HA 0.560 4.910 4.350 0.000 0.000 0.284 174 T C -0.670 174.005 174.700 -0.042 0.000 1.004 174 T CA -0.525 61.604 62.100 0.049 0.000 1.063 174 T CB 0.860 69.764 68.868 0.060 0.000 0.992 174 T HN 0.541 nan 8.240 nan 0.000 0.483 175 K N 2.344 122.753 120.400 0.015 0.000 2.729 175 K HA 0.231 4.551 4.320 0.000 0.000 0.269 175 K C -1.500 175.275 176.600 0.293 0.000 1.065 175 K CA -0.490 55.782 56.287 -0.025 0.000 1.000 175 K CB 0.479 32.695 32.500 -0.474 0.000 1.283 175 K HN 0.594 nan 8.250 nan 0.000 0.491 176 D N 3.475 123.975 120.400 0.168 0.000 2.800 176 D HA -0.133 4.507 4.640 0.000 0.000 0.248 176 D C 0.713 177.108 176.300 0.159 0.000 1.091 176 D CA 1.650 55.733 54.000 0.138 0.000 0.746 176 D CB -1.279 39.579 40.800 0.097 0.000 1.062 176 D HN 1.081 nan 8.370 nan 0.000 0.431 177 G N -0.542 108.332 108.800 0.123 0.000 2.249 177 G HA2 -0.372 3.588 3.960 0.000 0.000 0.269 177 G HA3 -0.372 3.588 3.960 0.000 0.000 0.269 177 G C 0.231 175.229 174.900 0.164 0.000 0.979 177 G CA 1.220 46.390 45.100 0.117 0.000 0.644 177 G HN 0.489 nan 8.290 nan 0.000 0.546 178 E N 0.292 120.649 120.200 0.261 0.000 2.221 178 E HA 0.498 4.848 4.350 0.000 0.000 0.268 178 E C 0.094 176.894 176.600 0.334 0.000 0.933 178 E CA -0.420 56.174 56.400 0.323 0.000 0.809 178 E CB 1.195 31.165 29.700 0.451 0.000 1.190 178 E HN 0.092 nan 8.360 nan 0.000 0.406 179 T N 1.554 116.264 114.554 0.259 0.000 2.930 179 T HA 0.006 4.356 4.350 0.000 0.000 0.306 179 T C 0.087 174.887 174.700 0.166 0.000 1.045 179 T CA 0.170 62.385 62.100 0.192 0.000 1.134 179 T CB -0.004 68.963 68.868 0.164 0.000 0.961 179 T HN 0.316 nan 8.240 nan 0.000 0.545 180 Y N 3.862 124.063 120.300 -0.166 0.000 2.623 180 Y HA 0.341 4.891 4.550 0.000 0.000 0.341 180 Y C 0.624 176.161 175.900 -0.604 0.000 1.292 180 Y CA -0.742 57.089 58.100 -0.448 0.000 1.840 180 Y CB -0.046 38.149 38.460 -0.442 0.000 1.865 180 Y HN 0.402 nan 8.280 nan 0.000 0.440 181 V N 5.778 125.293 119.914 -0.666 0.000 2.493 181 V HA -0.079 4.041 4.120 0.000 0.000 0.292 181 V C 0.392 176.021 176.094 -0.775 0.000 1.016 181 V CA 0.992 62.702 62.300 -0.984 0.000 1.097 181 V CB 1.074 32.676 31.823 -0.368 0.000 0.947 181 V HN 0.830 nan 8.190 nan 0.000 0.479 182 Q N 4.581 123.949 119.800 -0.720 0.000 2.189 182 Q HA 0.285 4.625 4.340 0.000 0.000 0.223 182 Q C -0.398 175.534 176.000 -0.114 0.000 0.828 182 Q CA -0.186 55.398 55.803 -0.364 0.000 0.967 182 Q CB 0.683 29.206 28.738 -0.358 0.000 1.139 182 Q HN 0.809 nan 8.270 nan 0.000 0.497 183 H N 0.239 119.438 119.070 0.216 0.000 2.457 183 H HA 0.182 4.738 4.556 0.000 0.000 0.335 183 H C -0.281 175.159 175.328 0.186 0.000 1.115 183 H CA -0.267 55.950 56.048 0.282 0.000 1.219 183 H CB 1.879 31.878 29.762 0.396 0.000 1.471 183 H HN 0.137 nan 8.280 nan 0.000 0.491 184 D N 1.574 122.178 120.400 0.340 0.000 2.463 184 D HA 0.258 4.899 4.640 0.000 0.000 0.247 184 D C 0.754 177.244 176.300 0.318 0.000 1.240 184 D CA -0.144 53.983 54.000 0.211 0.000 1.151 184 D CB 0.230 41.095 40.800 0.109 0.000 1.180 184 D HN 0.594 nan 8.370 nan 0.000 0.532 185 G N -1.822 107.111 108.800 0.222 0.000 2.502 185 G HA2 0.508 4.468 3.960 0.000 0.000 0.305 185 G HA3 0.508 4.468 3.960 0.000 0.000 0.305 185 G C 0.152 175.081 174.900 0.049 0.000 1.190 185 G CA 0.130 45.363 45.100 0.222 0.000 0.933 185 G HN 0.538 nan 8.290 nan 0.000 0.503 186 A N -0.210 122.513 122.820 -0.162 0.000 1.859 186 A HA 0.485 4.805 4.320 0.000 0.000 0.212 186 A C 0.596 178.089 177.584 -0.151 0.000 1.238 186 A CA 0.901 52.715 52.037 -0.372 0.000 0.613 186 A CB -0.369 18.327 19.000 -0.506 0.000 0.904 186 A HN 0.868 nan 8.150 nan 0.000 0.457 187 L N 0.762 121.937 121.223 -0.081 0.000 2.381 187 L HA 0.651 4.992 4.340 0.000 0.000 0.274 187 L C -2.252 174.619 176.870 0.001 0.000 0.988 187 L CA -0.489 54.329 54.840 -0.037 0.000 0.824 187 L CB 1.827 43.867 42.059 -0.031 0.000 1.263 187 L HN 0.258 nan 8.230 nan 0.000 0.410 188 D N 5.204 125.609 120.400 0.009 0.000 2.498 188 D HA 0.649 5.289 4.640 0.000 0.000 0.247 188 D C -0.866 175.446 176.300 0.021 0.000 1.070 188 D CA 0.058 54.069 54.000 0.020 0.000 0.842 188 D CB 2.118 42.931 40.800 0.023 0.000 1.361 188 D HN 0.443 nan 8.370 nan 0.000 0.484 189 I N 3.015 123.599 120.570 0.023 0.000 2.517 189 I HA 0.279 4.449 4.170 0.000 0.000 0.280 189 I C 0.142 176.268 176.117 0.014 0.000 1.061 189 I CA -0.592 60.722 61.300 0.023 0.000 1.091 189 I CB 0.631 38.648 38.000 0.028 0.000 1.205 189 I HN 0.349 nan 8.210 nan 0.000 0.459 190 K N 4.198 124.604 120.400 0.010 0.000 1.728 190 K HA 0.554 4.874 4.320 0.000 0.000 0.279 190 K C -0.143 176.451 176.600 -0.009 0.000 0.920 190 K CA -0.804 55.483 56.287 -0.001 0.000 0.809 190 K CB 0.473 32.972 32.500 -0.001 0.000 2.860 190 K HN 0.111 nan 8.250 nan 0.000 1.027 191 R N 0.747 121.235 120.500 -0.019 0.000 2.247 191 R HA -0.190 4.151 4.340 0.000 0.000 0.214 191 R C 0.619 176.904 176.300 -0.025 0.000 0.709 191 R CA 1.167 57.250 56.100 -0.028 0.000 0.482 191 R CB -2.636 27.656 30.300 -0.013 0.000 1.360 191 R HN 1.071 nan 8.270 nan 0.000 0.542 192 G N 0.384 109.157 108.800 -0.045 0.000 2.283 192 G HA2 -0.363 3.597 3.960 0.000 0.000 0.280 192 G HA3 -0.363 3.597 3.960 0.000 0.000 0.280 192 G C 0.279 175.167 174.900 -0.020 0.000 1.029 192 G CA 0.650 45.723 45.100 -0.046 0.000 0.840 192 G HN 0.542 nan 8.290 nan 0.000 0.505 193 S N -0.638 115.056 115.700 -0.010 0.000 2.624 193 S HA 0.610 5.080 4.470 0.000 0.000 0.263 193 S C 0.155 174.740 174.600 -0.026 0.000 1.287 193 S CA 0.169 58.385 58.200 0.026 0.000 0.990 193 S CB 1.642 64.863 63.200 0.034 0.000 0.950 193 S HN 0.587 nan 8.310 nan 0.000 0.561 194 D N -1.643 118.763 120.400 0.009 0.000 2.694 194 D HA 0.302 4.942 4.640 0.000 0.000 0.260 194 D C -1.851 174.412 176.300 -0.062 0.000 1.250 194 D CA -0.459 53.443 54.000 -0.164 0.000 0.763 194 D CB 0.258 40.837 40.800 -0.369 0.000 1.311 194 D HN 0.457 nan 8.370 nan 0.000 0.420 195 Y N -1.143 119.185 120.300 0.048 0.000 2.994 195 Y HA -0.107 4.443 4.550 0.000 0.000 0.168 195 Y C -0.614 175.314 175.900 0.046 0.000 1.648 195 Y CA 0.116 58.218 58.100 0.002 0.000 0.924 195 Y CB -1.634 36.544 38.460 -0.469 0.000 1.415 195 Y HN 0.148 nan 8.280 nan 0.000 0.391 196 V N 0.838 120.894 119.914 0.237 0.000 2.735 196 V HA 0.765 4.885 4.120 0.000 0.000 0.310 196 V C 0.242 176.484 176.094 0.248 0.000 1.061 196 V CA -0.764 61.662 62.300 0.210 0.000 0.913 196 V CB 2.631 34.539 31.823 0.142 0.000 1.005 196 V HN 0.389 nan 8.190 nan 0.000 0.428 197 T N 5.324 120.014 114.554 0.226 0.000 2.881 197 T HA 0.685 5.035 4.350 0.000 0.000 0.290 197 T C -0.682 174.119 174.700 0.169 0.000 1.000 197 T CA -0.206 62.005 62.100 0.184 0.000 0.978 197 T CB 1.252 70.193 68.868 0.122 0.000 0.997 197 T HN 0.413 nan 8.240 nan 0.000 0.443 198 I N 3.429 123.996 120.570 -0.005 0.000 2.410 198 I HA 0.478 4.648 4.170 0.000 0.000 0.286 198 I C 0.012 175.911 176.117 -0.364 0.000 1.009 198 I CA -0.532 60.700 61.300 -0.113 0.000 1.111 198 I CB 1.566 39.529 38.000 -0.061 0.000 1.262 198 I HN 0.672 nan 8.210 nan 0.000 0.443 199 S N 3.919 119.364 115.700 -0.424 0.000 2.570 199 S HA 0.473 4.943 4.470 0.000 0.000 0.286 199 S C 0.008 174.308 174.600 -0.499 0.000 1.099 199 S CA -0.861 56.942 58.200 -0.661 0.000 0.913 199 S CB 1.783 64.444 63.200 -0.899 0.000 1.085 199 S HN 0.668 nan 8.310 nan 0.000 0.480 200 N N 0.392 118.811 118.700 -0.469 0.000 2.701 200 N HA -0.146 4.594 4.740 0.000 0.000 0.250 200 N C -0.568 174.586 175.510 -0.593 0.000 1.046 200 N CA 1.191 53.899 53.050 -0.570 0.000 0.733 200 N CB -1.469 36.442 38.487 -0.959 0.000 0.973 200 N HN 0.631 nan 8.380 nan 0.000 0.541 201 S N -0.151 115.268 115.700 -0.469 0.000 2.718 201 S HA 0.756 5.227 4.470 0.000 0.000 0.300 201 S C -0.051 174.294 174.600 -0.425 0.000 1.117 201 S CA -0.783 57.179 58.200 -0.397 0.000 1.002 201 S CB 2.459 65.443 63.200 -0.360 0.000 1.092 201 S HN 0.297 nan 8.310 nan 0.000 0.542 202 L N 1.964 122.978 121.223 -0.348 0.000 2.409 202 L HA 0.617 4.957 4.340 0.000 0.000 0.272 202 L C -1.755 174.924 176.870 -0.318 0.000 0.980 202 L CA -0.359 54.272 54.840 -0.349 0.000 0.826 202 L CB 1.201 43.131 42.059 -0.216 0.000 1.268 202 L HN 0.472 nan 8.230 nan 0.000 0.407 203 I N 3.944 124.303 120.570 -0.351 0.000 2.354 203 I HA 0.395 4.565 4.170 0.000 0.000 0.286 203 I C -0.883 175.133 176.117 -0.168 0.000 1.007 203 I CA -0.252 60.912 61.300 -0.225 0.000 1.167 203 I CB 1.187 39.129 38.000 -0.098 0.000 1.320 203 I HN 0.640 nan 8.210 nan 0.000 0.458 204 D N 6.275 126.580 120.400 -0.159 0.000 2.696 204 D HA 0.382 5.022 4.640 0.000 0.000 0.251 204 D C -0.889 175.309 176.300 -0.170 0.000 1.188 204 D CA 0.055 53.977 54.000 -0.131 0.000 0.876 204 D CB 1.094 41.844 40.800 -0.084 0.000 1.334 204 D HN 0.464 nan 8.370 nan 0.000 0.540 205 Q N 1.648 121.281 119.800 -0.278 0.000 2.418 205 Q HA -0.237 4.103 4.340 0.000 0.000 0.340 205 Q C -1.335 174.194 176.000 -0.785 0.000 1.428 205 Q CA 0.666 56.103 55.803 -0.610 0.000 0.874 205 Q CB -1.381 27.239 28.738 -0.197 0.000 1.094 205 Q HN 0.717 nan 8.270 nan 0.000 0.334 206 H N -1.152 117.252 119.070 -1.109 0.000 3.014 206 H HA 0.299 4.855 4.556 0.000 0.000 0.337 206 H C -0.345 174.805 175.328 -0.297 0.000 1.320 206 H CA -0.291 55.411 56.048 -0.576 0.000 1.128 206 H CB 1.584 31.175 29.762 -0.285 0.000 1.862 206 H HN 0.210 nan 8.280 nan 0.000 0.536 207 D N 0.961 121.049 120.400 -0.520 0.000 2.237 207 D HA 0.071 4.711 4.640 0.000 0.000 0.267 207 D C -0.421 175.835 176.300 -0.073 0.000 1.226 207 D CA 0.341 54.270 54.000 -0.118 0.000 0.947 207 D CB 0.368 41.139 40.800 -0.048 0.000 0.941 207 D HN 0.484 nan 8.370 nan 0.000 0.333 208 K N 0.689 121.051 120.400 -0.063 0.000 2.315 208 K HA 0.137 4.457 4.320 0.000 0.000 0.291 208 K C 0.867 177.631 176.600 0.273 0.000 1.074 208 K CA -0.056 56.279 56.287 0.080 0.000 0.936 208 K CB 1.139 33.689 32.500 0.083 0.000 1.049 208 K HN 0.355 nan 8.250 nan 0.000 0.471 209 T N 0.362 115.043 114.554 0.211 0.000 3.115 209 T HA 0.080 4.431 4.350 0.000 0.000 0.235 209 T C 0.744 175.487 174.700 0.072 0.000 0.999 209 T CA -0.130 62.086 62.100 0.193 0.000 1.276 209 T CB 0.145 69.098 68.868 0.142 0.000 0.967 209 T HN 0.420 nan 8.240 nan 0.000 0.420 210 M N 1.890 121.522 119.600 0.053 0.000 2.044 210 M HA 0.559 5.039 4.480 0.000 0.000 0.333 210 M C -1.867 174.462 176.300 0.048 0.000 1.004 210 M CA -1.084 54.246 55.300 0.051 0.000 0.954 210 M CB 1.143 33.788 32.600 0.075 0.000 1.468 210 M HN 0.301 nan 8.290 nan 0.000 0.414 211 L N 6.782 128.030 121.223 0.041 0.000 2.296 211 L HA 0.621 4.961 4.340 0.000 0.000 0.286 211 L C -1.205 175.684 176.870 0.033 0.000 1.023 211 L CA -0.306 54.553 54.840 0.030 0.000 0.812 211 L CB 1.276 43.346 42.059 0.017 0.000 1.223 211 L HN 0.517 nan 8.230 nan 0.000 0.421 212 I N 4.902 125.493 120.570 0.036 0.000 2.447 212 I HA 0.825 4.995 4.170 0.000 0.000 0.287 212 I C 0.475 176.611 176.117 0.032 0.000 1.023 212 I CA -0.386 60.935 61.300 0.035 0.000 1.083 212 I CB 0.602 38.631 38.000 0.049 0.000 1.245 212 I HN 0.712 nan 8.210 nan 0.000 0.434 226 L N 1.577 122.585 121.223 -0.358 0.000 3.755 226 L HA -0.158 4.183 4.340 0.000 0.000 0.587 226 L C -0.837 175.729 176.870 -0.507 0.000 1.235 226 L CA 0.215 54.865 54.840 -0.315 0.000 0.876 226 L CB -1.420 40.529 42.059 -0.183 0.000 1.431 226 L HN 0.793 nan 8.230 nan 0.000 0.840 227 H N -0.573 118.187 119.070 -0.517 0.000 2.519 227 H HA 0.680 5.236 4.556 0.000 0.000 0.316 227 H C -0.152 174.904 175.328 -0.454 0.000 1.065 227 H CA -0.595 54.943 56.048 -0.851 0.000 1.264 227 H CB 1.491 30.131 29.762 -1.871 0.000 1.413 227 H HN 0.054 nan 8.280 nan 0.000 0.465 228 V N 3.503 123.380 119.914 -0.062 0.000 2.638 228 V HA 0.313 4.433 4.120 0.000 0.000 0.306 228 V C -0.040 176.328 176.094 0.456 0.000 1.052 228 V CA -0.821 61.608 62.300 0.215 0.000 0.885 228 V CB 2.130 34.035 31.823 0.138 0.000 0.999 228 V HN 0.798 nan 8.190 nan 0.000 0.424 229 T N 6.184 121.043 114.554 0.507 0.000 2.795 229 T HA 0.758 5.108 4.350 0.000 0.000 0.282 229 T C -0.587 174.233 174.700 0.200 0.000 0.980 229 T CA -0.236 62.138 62.100 0.456 0.000 1.012 229 T CB 0.913 70.025 68.868 0.407 0.000 0.936 229 T HN 0.352 nan 8.240 nan 0.000 0.457 230 L N 5.238 126.549 121.223 0.147 0.000 2.376 230 L HA 0.718 5.058 4.340 0.000 0.000 0.275 230 L C -0.848 175.938 176.870 -0.140 0.000 0.987 230 L CA -0.801 54.044 54.840 0.008 0.000 0.828 230 L CB 0.997 43.164 42.059 0.180 0.000 1.249 230 L HN 0.678 nan 8.230 nan 0.000 0.409 231 F N 1.320 121.067 119.950 -0.339 0.000 2.608 231 F HA 0.597 5.124 4.527 0.000 0.000 0.309 231 F C 0.207 175.794 175.800 -0.354 0.000 1.103 231 F CA -1.409 56.232 58.000 -0.599 0.000 0.954 231 F CB 1.361 39.656 39.000 -1.176 0.000 1.267 231 F HN 0.411 nan 8.300 nan 0.000 0.444 232 N N 1.047 119.745 118.700 -0.002 0.000 2.725 232 N HA -0.226 4.514 4.740 0.000 0.000 0.249 232 N C -1.060 174.324 175.510 -0.210 0.000 1.103 232 N CA 0.817 53.846 53.050 -0.035 0.000 0.707 232 N CB -1.364 37.193 38.487 0.116 0.000 1.043 232 N HN 0.748 nan 8.380 nan 0.000 0.553 233 N N -0.127 118.386 118.700 -0.311 0.000 2.489 233 N HA 0.532 5.273 4.740 0.000 0.000 0.284 233 N C -0.083 175.039 175.510 -0.646 0.000 1.158 233 N CA -0.274 52.451 53.050 -0.541 0.000 0.965 233 N CB 1.784 39.854 38.487 -0.696 0.000 1.195 233 N HN -0.129 nan 8.380 nan 0.000 0.506 234 V N 1.909 121.359 119.914 -0.773 0.000 2.531 234 V HA 0.434 4.555 4.120 0.000 0.000 0.301 234 V C -1.111 174.496 176.094 -0.811 0.000 1.034 234 V CA -0.612 61.315 62.300 -0.621 0.000 0.865 234 V CB 0.867 32.480 31.823 -0.349 0.000 0.995 234 V HN 0.451 nan 8.190 nan 0.000 0.424 235 F N 3.526 123.239 119.950 -0.394 0.000 2.359 235 F HA 0.482 5.010 4.527 0.000 0.000 0.369 235 F C 0.250 175.949 175.800 -0.169 0.000 1.084 235 F CA -0.509 57.324 58.000 -0.278 0.000 1.096 235 F CB 1.120 39.931 39.000 -0.314 0.000 1.335 235 F HN 0.458 nan 8.300 nan 0.000 0.457 236 N N 2.051 120.730 118.700 -0.035 0.000 2.400 236 N HA 0.436 5.176 4.740 0.000 0.000 0.288 236 N C -0.160 175.338 175.510 -0.019 0.000 1.024 236 N CA -0.564 52.472 53.050 -0.023 0.000 0.894 236 N CB 0.878 39.332 38.487 -0.056 0.000 1.173 236 N HN 0.492 nan 8.380 nan 0.000 0.487 237 R N 0.610 121.124 120.500 0.022 0.000 3.251 237 R HA -0.137 4.204 4.340 0.000 0.000 0.249 237 R C -0.798 175.466 176.300 -0.059 0.000 0.949 237 R CA 0.770 56.894 56.100 0.040 0.000 0.645 237 R CB -1.940 28.389 30.300 0.048 0.000 1.065 237 R HN 0.370 nan 8.270 nan 0.000 0.452 238 V N -2.898 117.041 119.914 0.041 0.000 2.357 238 V HA 0.304 4.424 4.120 0.000 0.000 0.284 238 V C 1.445 177.609 176.094 0.116 0.000 1.018 238 V CA -0.563 61.752 62.300 0.025 0.000 0.841 238 V CB 1.884 33.760 31.823 0.089 0.000 0.991 238 V HN 0.224 nan 8.190 nan 0.000 0.437 239 T N 3.989 118.600 114.554 0.094 0.000 2.580 239 T HA -0.115 4.236 4.350 0.000 0.000 0.265 239 T C 0.569 175.210 174.700 -0.098 0.000 1.063 239 T CA 2.386 64.538 62.100 0.087 0.000 1.170 239 T CB -0.241 68.694 68.868 0.112 0.000 0.863 239 T HN 1.053 nan 8.240 nan 0.000 0.418 240 E N -0.992 119.096 120.200 -0.186 0.000 2.437 240 E HA 0.607 4.957 4.350 0.000 0.000 0.280 240 E C -1.333 175.018 176.600 -0.415 0.000 1.044 240 E CA -1.310 54.762 56.400 -0.547 0.000 0.826 240 E CB 1.312 30.661 29.700 -0.585 0.000 1.358 240 E HN 0.123 nan 8.360 nan 0.000 0.459 241 R N -0.517 119.605 120.500 -0.630 0.000 2.650 241 R HA -0.059 4.282 4.340 0.000 0.000 0.315 241 R C -1.072 175.145 176.300 -0.139 0.000 0.986 241 R CA 0.669 56.654 56.100 -0.192 0.000 0.744 241 R CB -1.843 28.434 30.300 -0.038 0.000 2.072 241 R HN 0.732 nan 8.270 nan 0.000 0.477 242 A N 1.759 124.455 122.820 -0.207 0.000 3.308 242 A HA 0.454 4.775 4.320 0.000 0.000 0.275 242 A C -2.247 175.136 177.584 -0.335 0.000 0.950 242 A CA -0.860 50.931 52.037 -0.411 0.000 0.987 242 A CB 0.690 19.281 19.000 -0.682 0.000 1.146 242 A HN 0.306 nan 8.150 nan 0.000 0.488 243 P HA 0.532 nan 4.420 nan 0.000 0.310 243 P C -1.015 176.405 177.300 0.200 0.000 1.292 243 P CA -0.850 62.304 63.100 0.090 0.000 0.861 243 P CB 1.688 33.468 31.700 0.134 0.000 1.337 244 R N 0.107 120.703 120.500 0.160 0.000 2.343 244 R HA 0.622 4.962 4.340 0.000 0.000 0.320 244 R C -1.571 174.792 176.300 0.105 0.000 0.956 244 R CA -0.718 55.492 56.100 0.183 0.000 0.836 244 R CB 1.000 31.371 30.300 0.119 0.000 1.151 244 R HN 0.322 nan 8.270 nan 0.000 0.450 245 V N 5.366 125.349 119.914 0.115 0.000 2.823 245 V HA 0.693 4.813 4.120 0.000 0.000 0.312 245 V C -1.303 174.811 176.094 0.033 0.000 1.072 245 V CA -0.785 61.557 62.300 0.071 0.000 0.937 245 V CB 1.923 33.799 31.823 0.088 0.000 1.013 245 V HN 0.971 nan 8.190 nan 0.000 0.430 246 R N 4.220 124.732 120.500 0.019 0.000 2.604 246 R HA 0.497 4.837 4.340 0.000 0.000 0.281 246 R C -1.199 175.135 176.300 0.056 0.000 1.020 246 R CA -0.647 55.436 56.100 -0.028 0.000 0.899 246 R CB 0.848 31.169 30.300 0.034 0.000 1.205 246 R HN 0.759 nan 8.270 nan 0.000 0.450 247 Y N 0.389 120.660 120.300 -0.049 0.000 3.078 247 Y HA -0.209 4.342 4.550 0.000 0.000 0.202 247 Y C 0.288 176.105 175.900 -0.139 0.000 1.322 247 Y CA 1.267 59.316 58.100 -0.085 0.000 1.118 247 Y CB -1.364 37.049 38.460 -0.078 0.000 1.343 247 Y HN 1.112 nan 8.280 nan 0.000 0.499 248 G N -0.589 108.166 108.800 -0.074 0.000 2.601 248 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 248 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 248 G C -1.230 173.584 174.900 -0.144 0.000 1.456 248 G CA -0.473 44.523 45.100 -0.175 0.000 0.804 248 G HN 0.696 nan 8.290 nan 0.000 0.499 249 S N -0.919 114.653 115.700 -0.215 0.000 2.519 249 S HA 0.744 5.214 4.470 0.000 0.000 0.309 249 S C -0.540 174.117 174.600 0.096 0.000 1.100 249 S CA -0.693 57.512 58.200 0.008 0.000 1.059 249 S CB 1.343 64.569 63.200 0.042 0.000 1.008 249 S HN 1.753 nan 8.310 nan 0.000 0.478 250 I N -0.250 120.460 120.570 0.233 0.000 2.509 250 I HA 0.537 4.708 4.170 0.000 0.000 0.293 250 I C -0.732 175.591 176.117 0.343 0.000 1.020 250 I CA -0.681 60.784 61.300 0.275 0.000 1.088 250 I CB 1.786 39.923 38.000 0.227 0.000 1.267 250 I HN 0.931 nan 8.210 nan 0.000 0.430 251 H N 4.379 123.647 119.070 0.330 0.000 2.661 251 H HA 0.493 5.050 4.556 0.000 0.000 0.290 251 H C -1.092 174.439 175.328 0.338 0.000 1.082 251 H CA -0.534 55.673 56.048 0.265 0.000 1.234 251 H CB 0.972 30.956 29.762 0.370 0.000 1.387 251 H HN 0.782 nan 8.280 nan 0.000 0.476 252 S N 6.519 122.422 115.700 0.339 0.000 2.448 252 S HA 0.384 4.854 4.470 0.000 0.000 0.320 252 S C -1.009 173.806 174.600 0.358 0.000 1.071 252 S CA -0.729 57.671 58.200 0.333 0.000 1.113 252 S CB -0.358 63.162 63.200 0.534 0.000 0.972 252 S HN 0.569 nan 8.310 nan 0.000 0.465 253 F N 2.081 122.088 119.950 0.094 0.000 2.591 253 F HA 0.592 5.119 4.527 0.000 0.000 0.309 253 F C -0.022 175.874 175.800 0.160 0.000 1.098 253 F CA -1.112 56.953 58.000 0.108 0.000 0.937 253 F CB 0.494 39.480 39.000 -0.023 0.000 1.250 253 F HN 0.644 nan 8.300 nan 0.000 0.447 254 N N 1.638 120.506 118.700 0.280 0.000 2.740 254 N HA -0.228 4.512 4.740 0.000 0.000 0.248 254 N C -1.274 174.262 175.510 0.043 0.000 1.062 254 N CA 0.377 53.522 53.050 0.159 0.000 0.704 254 N CB -0.774 37.817 38.487 0.172 0.000 0.968 254 N HN 0.624 nan 8.380 nan 0.000 0.547 255 N N 0.009 118.756 118.700 0.079 0.000 2.404 255 N HA 0.541 5.281 4.740 0.000 0.000 0.297 255 N C -0.504 174.924 175.510 -0.137 0.000 1.163 255 N CA -0.322 52.683 53.050 -0.075 0.000 0.864 255 N CB 2.116 40.567 38.487 -0.059 0.000 1.247 255 N HN -0.142 nan 8.380 nan 0.000 0.510 256 V N 2.097 121.811 119.914 -0.333 0.000 2.448 256 V HA 0.488 4.608 4.120 0.000 0.000 0.295 256 V C -1.104 174.748 176.094 -0.403 0.000 1.025 256 V CA -0.556 61.600 62.300 -0.239 0.000 0.859 256 V CB 0.593 32.322 31.823 -0.155 0.000 0.988 256 V HN 0.434 nan 8.190 nan 0.000 0.431 257 F N 3.882 123.700 119.950 -0.220 0.000 2.477 257 F HA 0.626 5.153 4.527 0.000 0.000 0.335 257 F C 0.081 175.802 175.800 -0.132 0.000 1.130 257 F CA -0.726 57.173 58.000 -0.168 0.000 0.948 257 F CB 1.630 40.401 39.000 -0.381 0.000 1.154 257 F HN 0.261 nan 8.300 nan 0.000 0.439 258 K N 2.401 122.835 120.400 0.057 0.000 2.471 258 K HA 0.820 5.141 4.320 0.000 0.000 0.252 258 K C -0.550 176.046 176.600 -0.007 0.000 0.938 258 K CA -0.450 55.842 56.287 0.008 0.000 0.796 258 K CB 1.901 34.400 32.500 -0.002 0.000 1.161 258 K HN 0.895 nan 8.250 nan 0.000 0.425 259 G N 1.581 110.347 108.800 -0.057 0.000 2.634 259 G HA2 0.301 4.261 3.960 0.000 0.000 0.309 259 G HA3 0.301 4.261 3.960 0.000 0.000 0.309 259 G C -1.958 172.936 174.900 -0.011 0.000 1.299 259 G CA -0.366 44.720 45.100 -0.023 0.000 0.798 259 G HN 0.502 nan 8.290 nan 0.000 0.490 260 D N -1.200 119.243 120.400 0.071 0.000 2.936 260 D HA 0.564 5.204 4.640 0.000 0.000 0.238 260 D C 0.787 177.185 176.300 0.162 0.000 1.248 260 D CA 0.113 54.166 54.000 0.088 0.000 0.903 260 D CB 1.952 42.798 40.800 0.077 0.000 1.544 260 D HN 0.582 nan 8.370 nan 0.000 0.543 261 A N 3.636 126.555 122.820 0.165 0.000 2.239 261 A HA -0.004 4.316 4.320 0.000 0.000 0.209 261 A C 1.148 178.806 177.584 0.122 0.000 1.171 261 A CA 0.858 53.011 52.037 0.193 0.000 0.768 261 A CB -0.004 19.104 19.000 0.180 0.000 0.790 261 A HN 0.469 nan 8.150 nan 0.000 0.478 262 K N 0.162 120.619 120.400 0.096 0.000 2.592 262 K HA 0.092 4.412 4.320 0.000 0.000 0.203 262 K C -0.684 175.950 176.600 0.058 0.000 1.070 262 K CA -0.389 55.938 56.287 0.066 0.000 1.062 262 K CB 0.508 33.038 32.500 0.050 0.000 0.814 262 K HN 0.344 nan 8.250 nan 0.000 0.502 263 D N 2.648 123.095 120.400 0.077 0.000 2.488 263 D HA -0.029 4.611 4.640 0.000 0.000 0.238 263 D C -1.278 175.034 176.300 0.021 0.000 1.138 263 D CA -0.881 53.158 54.000 0.065 0.000 0.873 263 D CB 1.287 42.156 40.800 0.114 0.000 1.183 263 D HN 0.039 nan 8.370 nan 0.000 0.458 264 P HA -0.082 nan 4.420 nan 0.000 0.221 264 P C 1.159 178.392 177.300 -0.111 0.000 1.150 264 P CA 0.581 63.656 63.100 -0.042 0.000 0.800 264 P CB 0.607 32.285 31.700 -0.036 0.000 0.787 265 V N -2.344 117.461 119.914 -0.181 0.000 2.854 265 V HA 0.090 4.211 4.120 0.000 0.000 0.236 265 V C 0.651 176.377 176.094 -0.613 0.000 1.157 265 V CA 0.714 62.734 62.300 -0.468 0.000 1.187 265 V CB -0.698 30.723 31.823 -0.670 0.000 0.949 265 V HN -0.118 nan 8.190 nan 0.000 0.488 266 Y N 1.324 121.634 120.300 0.016 0.000 2.915 266 Y HA 0.521 5.072 4.550 0.000 0.000 0.350 266 Y C 0.522 176.461 175.900 0.064 0.000 1.061 266 Y CA -0.627 57.491 58.100 0.030 0.000 1.179 266 Y CB 0.334 38.812 38.460 0.029 0.000 1.180 266 Y HN 0.030 nan 8.280 nan 0.000 0.605 267 R N 2.065 122.646 120.500 0.135 0.000 2.446 267 R HA -0.008 4.332 4.340 0.000 0.000 0.314 267 R C -0.477 175.924 176.300 0.168 0.000 1.003 267 R CA -0.344 55.838 56.100 0.136 0.000 1.018 267 R CB 0.083 30.431 30.300 0.080 0.000 0.945 267 R HN 0.574 nan 8.270 nan 0.000 0.419 268 Y N 4.273 124.621 120.300 0.081 0.000 2.721 268 Y HA -0.150 4.400 4.550 0.000 0.000 0.329 268 Y C 0.451 176.391 175.900 0.066 0.000 1.211 268 Y CA 0.963 59.102 58.100 0.065 0.000 1.512 268 Y CB 0.758 39.261 38.460 0.071 0.000 1.249 268 Y HN 0.714 nan 8.280 nan 0.000 0.549 269 Q N 4.929 124.408 119.800 -0.535 0.000 2.481 269 Q HA 0.144 4.484 4.340 0.000 0.000 0.219 269 Q C -1.168 174.516 176.000 -0.526 0.000 0.920 269 Q CA 0.497 56.096 55.803 -0.341 0.000 0.915 269 Q CB 0.855 29.571 28.738 -0.036 0.000 1.057 269 Q HN 0.766 nan 8.270 nan 0.000 0.581 270 Y N -4.578 115.170 120.300 -0.920 0.000 2.774 270 Y HA 0.428 4.979 4.550 0.000 0.000 0.346 270 Y C -0.159 175.551 175.900 -0.317 0.000 1.222 270 Y CA -0.923 56.782 58.100 -0.658 0.000 1.088 270 Y CB 0.513 38.809 38.460 -0.273 0.000 1.354 270 Y HN -0.262 nan 8.280 nan 0.000 0.455 271 S N -0.132 115.552 115.700 -0.026 0.000 2.694 271 S HA 0.331 4.802 4.470 0.000 0.000 0.225 271 S C -0.477 173.997 174.600 -0.210 0.000 1.012 271 S CA 0.186 58.261 58.200 -0.210 0.000 0.896 271 S CB 0.022 62.956 63.200 -0.443 0.000 0.838 271 S HN 0.397 nan 8.310 nan 0.000 0.604 272 F N 2.052 122.101 119.950 0.165 0.000 2.411 272 F HA 0.601 5.128 4.527 0.000 0.000 0.350 272 F C 0.840 176.789 175.800 0.248 0.000 1.114 272 F CA -1.083 57.003 58.000 0.143 0.000 1.135 272 F CB 0.645 39.631 39.000 -0.023 0.000 1.120 272 F HN 0.123 nan 8.300 nan 0.000 0.495 273 G N 4.670 113.799 108.800 0.549 0.000 2.370 273 G HA2 0.535 4.495 3.960 0.000 0.000 0.317 273 G HA3 0.535 4.495 3.960 0.000 0.000 0.317 273 G C -0.638 174.492 174.900 0.383 0.000 1.162 273 G CA -0.502 44.943 45.100 0.576 0.000 0.922 273 G HN 0.461 nan 8.290 nan 0.000 0.454 274 I N 3.753 124.540 120.570 0.362 0.000 2.268 274 I HA 0.252 4.422 4.170 0.000 0.000 0.290 274 I C 1.121 177.424 176.117 0.311 0.000 1.125 274 I CA -0.476 60.977 61.300 0.254 0.000 1.236 274 I CB 0.209 38.329 38.000 0.200 0.000 1.469 274 I HN 0.415 nan 8.210 nan 0.000 0.512 275 G N 3.898 112.809 108.800 0.186 0.000 2.535 275 G HA2 0.324 4.284 3.960 0.000 0.000 0.303 275 G HA3 0.324 4.284 3.960 0.000 0.000 0.303 275 G C -0.135 174.745 174.900 -0.033 0.000 1.237 275 G CA -0.338 44.813 45.100 0.084 0.000 0.986 275 G HN 0.444 nan 8.290 nan 0.000 0.494 276 T N 1.025 115.511 114.554 -0.112 0.000 2.819 276 T HA 0.138 4.488 4.350 0.000 0.000 0.282 276 T C 1.190 175.549 174.700 -0.569 0.000 1.013 276 T CA 1.389 63.314 62.100 -0.292 0.000 1.159 276 T CB 0.119 68.797 68.868 -0.318 0.000 1.007 276 T HN 0.963 nan 8.240 nan 0.000 0.514 277 S N 0.522 115.972 115.700 -0.417 0.000 3.358 277 S HA -0.158 4.312 4.470 0.000 0.000 0.309 277 S C 0.921 175.368 174.600 -0.254 0.000 1.247 277 S CA 0.701 58.674 58.200 -0.378 0.000 0.961 277 S CB -1.544 61.295 63.200 -0.600 0.000 1.074 277 S HN 1.223 nan 8.310 nan 0.000 0.625 278 G N 0.783 109.485 108.800 -0.163 0.000 2.425 278 G HA2 0.617 4.577 3.960 0.000 0.000 0.302 278 G HA3 0.617 4.577 3.960 0.000 0.000 0.302 278 G C -0.286 174.621 174.900 0.011 0.000 1.159 278 G CA 0.156 45.221 45.100 -0.058 0.000 0.865 278 G HN 0.970 nan 8.290 nan 0.000 0.515 279 S N -0.819 114.916 115.700 0.057 0.000 2.546 279 S HA 0.685 5.156 4.470 0.000 0.000 0.272 279 S C -1.211 173.552 174.600 0.271 0.000 1.140 279 S CA -0.737 57.551 58.200 0.147 0.000 0.920 279 S CB 2.086 65.298 63.200 0.019 0.000 1.083 279 S HN 0.690 nan 8.310 nan 0.000 0.476 280 V N 2.875 122.957 119.914 0.280 0.000 2.638 280 V HA 0.614 4.735 4.120 0.000 0.000 0.306 280 V C -1.250 174.732 176.094 -0.186 0.000 1.052 280 V CA -0.664 61.689 62.300 0.088 0.000 0.885 280 V CB 1.641 33.452 31.823 -0.020 0.000 0.999 280 V HN 0.910 nan 8.190 nan 0.000 0.424 281 L N 4.622 125.586 121.223 -0.432 0.000 2.318 281 L HA 0.669 5.009 4.340 0.000 0.000 0.277 281 L C 0.013 176.722 176.870 -0.270 0.000 1.008 281 L CA 0.290 54.747 54.840 -0.638 0.000 0.846 281 L CB 1.463 42.835 42.059 -1.145 0.000 1.220 281 L HN 0.668 nan 8.230 nan 0.000 0.423 282 S N 4.738 120.225 115.700 -0.354 0.000 2.457 282 S HA 0.647 5.118 4.470 0.000 0.000 0.289 282 S C -0.663 173.969 174.600 0.053 0.000 1.163 282 S CA -0.380 57.772 58.200 -0.081 0.000 1.078 282 S CB 0.468 63.614 63.200 -0.091 0.000 0.987 282 S HN 0.727 nan 8.310 nan 0.000 0.482 283 E N 2.589 122.929 120.200 0.233 0.000 2.274 283 E HA 0.453 4.804 4.350 0.000 0.000 0.269 283 E C 0.140 176.922 176.600 0.303 0.000 0.891 283 E CA -0.727 55.815 56.400 0.237 0.000 0.784 283 E CB 1.491 31.341 29.700 0.250 0.000 1.225 283 E HN 0.986 nan 8.360 nan 0.000 0.412 284 G N 3.340 112.287 108.800 0.245 0.000 2.356 284 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 284 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 284 G C -0.200 174.863 174.900 0.270 0.000 1.022 284 G CA 0.030 45.273 45.100 0.238 0.000 0.961 284 G HN 0.468 nan 8.290 nan 0.000 0.510 285 N N -0.336 118.560 118.700 0.327 0.000 2.508 285 N HA 0.503 5.243 4.740 0.000 0.000 0.285 285 N C -0.254 175.392 175.510 0.227 0.000 1.144 285 N CA -0.096 53.144 53.050 0.316 0.000 0.978 285 N CB 1.661 40.416 38.487 0.447 0.000 1.180 285 N HN 0.180 nan 8.380 nan 0.000 0.484 286 S N 1.131 116.890 115.700 0.100 0.000 2.433 286 S HA 0.576 5.046 4.470 0.000 0.000 0.310 286 S C -1.243 173.321 174.600 -0.060 0.000 1.097 286 S CA -0.579 57.672 58.200 0.086 0.000 1.103 286 S CB -0.228 63.014 63.200 0.071 0.000 0.992 286 S HN 0.308 nan 8.310 nan 0.000 0.469 287 F N 2.612 122.660 119.950 0.163 0.000 2.477 287 F HA 0.389 4.916 4.527 0.000 0.000 0.335 287 F C 0.515 176.335 175.800 0.034 0.000 1.130 287 F CA -0.581 57.470 58.000 0.086 0.000 0.948 287 F CB 2.397 41.391 39.000 -0.009 0.000 1.154 287 F HN 0.327 nan 8.300 nan 0.000 0.439 288 T N 5.479 120.117 114.554 0.141 0.000 3.064 288 T HA 0.458 4.808 4.350 0.000 0.000 0.367 288 T C -0.602 174.099 174.700 0.001 0.000 1.202 288 T CA -0.344 61.796 62.100 0.068 0.000 1.133 288 T CB 0.101 68.997 68.868 0.046 0.000 1.074 288 T HN 0.159 nan 8.240 nan 0.000 0.519 289 I N 2.795 123.352 120.570 -0.021 0.000 2.354 289 I HA 0.523 4.693 4.170 0.000 0.000 0.286 289 I C 0.726 176.834 176.117 -0.014 0.000 1.007 289 I CA -1.279 59.964 61.300 -0.096 0.000 1.167 289 I CB 0.671 38.549 38.000 -0.204 0.000 1.320 289 I HN 0.528 nan 8.210 nan 0.000 0.458 290 A N 5.938 128.760 122.820 0.002 0.000 2.477 290 A HA 0.314 4.634 4.320 0.000 0.000 0.246 290 A C 0.930 178.540 177.584 0.044 0.000 1.078 290 A CA 0.064 52.117 52.037 0.027 0.000 0.770 290 A CB -0.077 18.942 19.000 0.031 0.000 1.011 290 A HN 0.855 nan 8.150 nan 0.000 0.494 291 N N -1.260 117.466 118.700 0.043 0.000 2.776 291 N HA -0.153 4.588 4.740 0.000 0.000 0.249 291 N C -0.809 174.739 175.510 0.062 0.000 1.111 291 N CA 1.129 54.210 53.050 0.051 0.000 0.711 291 N CB -1.183 37.338 38.487 0.056 0.000 1.065 291 N HN 0.674 nan 8.380 nan 0.000 0.556 292 L N 0.580 121.837 121.223 0.057 0.000 2.401 292 L HA 0.393 4.733 4.340 0.000 0.000 0.263 292 L C 0.314 177.212 176.870 0.047 0.000 1.004 292 L CA -0.383 54.497 54.840 0.066 0.000 0.881 292 L CB 1.501 43.610 42.059 0.082 0.000 1.219 292 L HN 0.128 nan 8.230 nan 0.000 0.441 293 S N 3.032 118.756 115.700 0.040 0.000 2.558 293 S HA 0.211 4.681 4.470 0.000 0.000 0.291 293 S C 1.706 176.323 174.600 0.027 0.000 1.306 293 S CA 0.403 58.622 58.200 0.031 0.000 1.056 293 S CB 0.900 64.115 63.200 0.026 0.000 0.836 293 S HN 0.892 nan 8.310 nan 0.000 0.504 294 A N 3.855 126.690 122.820 0.025 0.000 2.076 294 A HA -0.060 4.260 4.320 0.000 0.000 0.220 294 A C 2.270 179.865 177.584 0.018 0.000 1.160 294 A CA 1.886 53.937 52.037 0.023 0.000 0.653 294 A CB -1.003 18.012 19.000 0.025 0.000 0.801 294 A HN 1.277 nan 8.150 nan 0.000 0.455 295 S N -1.148 114.562 115.700 0.017 0.000 2.607 295 S HA 0.080 4.550 4.470 0.000 0.000 0.224 295 S C 0.983 175.590 174.600 0.011 0.000 0.969 295 S CA 0.711 58.919 58.200 0.013 0.000 0.927 295 S CB -0.103 63.105 63.200 0.012 0.000 0.772 295 S HN 0.566 nan 8.310 nan 0.000 0.533 296 K N 0.580 120.989 120.400 0.014 0.000 2.726 296 K HA 0.480 4.800 4.320 0.000 0.000 0.209 296 K C 1.327 177.934 176.600 0.012 0.000 1.082 296 K CA 0.249 56.545 56.287 0.014 0.000 1.081 296 K CB 0.515 33.029 32.500 0.024 0.000 0.830 296 K HN 0.336 nan 8.250 nan 0.000 0.470 297 A N 0.287 123.108 122.820 0.001 0.000 1.933 297 A HA -0.165 4.155 4.320 0.000 0.000 0.218 297 A C 1.846 179.403 177.584 -0.045 0.000 1.175 297 A CA 1.180 53.202 52.037 -0.025 0.000 0.628 297 A CB -0.692 18.296 19.000 -0.020 0.000 0.814 297 A HN 0.510 nan 8.150 nan 0.000 0.444 298 C N -0.474 118.816 119.300 -0.017 0.000 2.479 298 C HA 0.031 4.491 4.460 0.000 0.000 0.292 298 C C 2.303 177.272 174.990 -0.034 0.000 1.497 298 C CA 1.157 60.167 59.018 -0.013 0.000 1.714 298 C CB -1.565 26.183 27.740 0.013 0.000 1.610 298 C HN 0.509 nan 8.230 nan 0.000 0.589 299 K N 1.200 121.585 120.400 -0.025 0.000 2.305 299 K HA -0.009 4.311 4.320 0.000 0.000 0.199 299 K C 1.951 178.551 176.600 0.000 0.000 1.047 299 K CA 0.721 57.003 56.287 -0.009 0.000 0.976 299 K CB -0.170 32.358 32.500 0.047 0.000 0.765 299 K HN 0.486 nan 8.250 nan 0.000 0.474 300 V N -1.880 118.013 119.914 -0.034 0.000 2.759 300 V HA 0.015 4.135 4.120 0.000 0.000 0.256 300 V C 0.572 176.626 176.094 -0.066 0.000 1.080 300 V CA 0.443 62.712 62.300 -0.051 0.000 1.101 300 V CB -0.531 30.997 31.823 -0.491 0.000 0.698 300 V HN -0.121 nan 8.190 nan 0.000 0.477 301 V N 0.765 120.575 119.914 -0.172 0.000 2.378 301 V HA 0.507 4.627 4.120 0.000 0.000 0.288 301 V C -0.244 175.725 176.094 -0.210 0.000 1.016 301 V CA -0.941 61.156 62.300 -0.339 0.000 0.840 301 V CB 1.149 32.410 31.823 -0.937 0.000 0.994 301 V HN 0.424 nan 8.190 nan 0.000 0.431 302 K N 3.987 124.218 120.400 -0.281 0.000 2.307 302 K HA 0.458 4.778 4.320 0.000 0.000 0.263 302 K C -0.414 175.921 176.600 -0.442 0.000 0.973 302 K CA -0.702 55.282 56.287 -0.505 0.000 0.846 302 K CB 1.522 33.325 32.500 -1.161 0.000 1.100 302 K HN 0.741 nan 8.250 nan 0.000 0.438 303 K N 4.181 124.424 120.400 -0.263 0.000 2.205 303 K HA 0.182 4.502 4.320 0.000 0.000 0.279 303 K C -0.736 175.550 176.600 -0.523 0.000 1.027 303 K CA -0.211 55.990 56.287 -0.144 0.000 0.932 303 K CB 0.502 32.874 32.500 -0.212 0.000 1.032 303 K HN 0.419 nan 8.250 nan 0.000 0.466 304 F N 1.104 121.041 119.950 -0.022 0.000 2.126 304 F HA 0.214 4.741 4.527 0.000 0.000 0.203 304 F C 1.400 177.177 175.800 -0.038 0.000 1.230 304 F CA -0.450 57.520 58.000 -0.051 0.000 1.271 304 F CB 0.076 39.048 39.000 -0.047 0.000 1.758 304 F HN 0.494 nan 8.300 nan 0.000 0.304 305 N N -0.000 118.825 118.700 0.208 0.000 2.238 305 N HA 0.235 4.975 4.740 0.000 0.000 0.222 305 N C 0.147 175.681 175.510 0.040 0.000 1.133 305 N CA 0.223 53.317 53.050 0.075 0.000 0.854 305 N CB 0.745 39.259 38.487 0.044 0.000 1.041 305 N HN 0.398 nan 8.380 nan 0.000 0.510 306 G N -0.262 108.595 108.800 0.095 0.000 2.552 306 G HA2 0.430 4.390 3.960 0.000 0.000 0.318 306 G HA3 0.430 4.390 3.960 0.000 0.000 0.318 306 G C 0.385 175.369 174.900 0.140 0.000 1.240 306 G CA -0.343 44.808 45.100 0.084 0.000 1.002 306 G HN 0.110 nan 8.290 nan 0.000 0.493 307 S N -1.668 114.140 115.700 0.179 0.000 2.822 307 S HA 0.195 4.665 4.470 0.000 0.000 0.251 307 S C -0.174 174.635 174.600 0.348 0.000 0.946 307 S CA -0.246 58.106 58.200 0.252 0.000 1.377 307 S CB 0.217 63.462 63.200 0.076 0.000 1.230 307 S HN 0.323 nan 8.310 nan 0.000 0.671 308 I N 3.161 123.889 120.570 0.263 0.000 2.307 308 I HA 0.668 4.838 4.170 0.000 0.000 0.289 308 I C -0.794 175.484 176.117 0.269 0.000 1.021 308 I CA -0.798 60.632 61.300 0.217 0.000 1.224 308 I CB 0.577 38.627 38.000 0.082 0.000 1.376 308 I HN 0.468 nan 8.210 nan 0.000 0.470 309 F N 4.924 124.911 119.950 0.061 0.000 2.654 309 F HA 0.538 5.065 4.527 0.000 0.000 0.314 309 F C -1.146 174.640 175.800 -0.024 0.000 1.116 309 F CA -0.126 57.811 58.000 -0.106 0.000 1.017 309 F CB 1.669 40.331 39.000 -0.563 0.000 1.285 309 F HN 0.317 nan 8.300 nan 0.000 0.448 310 S N 4.121 119.260 115.700 -0.935 0.000 2.564 310 S HA 0.494 4.964 4.470 0.000 0.000 0.274 310 S C -2.146 171.864 174.600 -0.982 0.000 1.124 310 S CA -0.783 57.007 58.200 -0.684 0.000 0.869 310 S CB 2.291 65.343 63.200 -0.245 0.000 1.105 310 S HN 0.718 nan 8.310 nan 0.000 0.472 311 D N 1.383 121.462 120.400 -0.536 0.000 2.964 311 D HA 0.299 4.939 4.640 0.000 0.000 0.234 311 D C -1.693 174.552 176.300 -0.091 0.000 1.223 311 D CA -0.452 53.367 54.000 -0.301 0.000 0.889 311 D CB 1.201 41.919 40.800 -0.136 0.000 1.609 311 D HN 0.440 nan 8.370 nan 0.000 0.523 312 N N 1.396 120.082 118.700 -0.023 0.000 2.399 312 N HA 0.397 5.137 4.740 0.000 0.000 0.284 312 N C 0.611 176.168 175.510 0.077 0.000 1.025 312 N CA -0.101 52.962 53.050 0.023 0.000 0.885 312 N CB 1.799 40.293 38.487 0.012 0.000 1.339 312 N HN 0.764 nan 8.380 nan 0.000 0.487 313 G N 1.003 109.851 108.800 0.080 0.000 2.168 313 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 313 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 313 G C 0.048 175.034 174.900 0.145 0.000 0.997 313 G CA 0.471 45.632 45.100 0.101 0.000 0.708 313 G HN 0.511 nan 8.290 nan 0.000 0.520 314 S N -1.491 114.318 115.700 0.181 0.000 2.632 314 S HA 0.671 5.142 4.470 0.000 0.000 0.267 314 S C 0.364 175.103 174.600 0.231 0.000 1.276 314 S CA -0.214 58.144 58.200 0.263 0.000 0.998 314 S CB 2.197 65.632 63.200 0.391 0.000 0.953 314 S HN 0.699 nan 8.310 nan 0.000 0.547 315 V N 2.203 122.285 119.914 0.280 0.000 2.709 315 V HA 0.548 4.668 4.120 0.000 0.000 0.308 315 V C -0.980 175.278 176.094 0.274 0.000 1.062 315 V CA -0.748 61.684 62.300 0.219 0.000 0.901 315 V CB 1.741 33.662 31.823 0.162 0.000 1.003 315 V HN 0.658 nan 8.190 nan 0.000 0.425 316 L N 4.414 125.747 121.223 0.183 0.000 2.362 316 L HA 0.654 4.994 4.340 0.000 0.000 0.275 316 L C 0.428 177.366 176.870 0.113 0.000 0.998 316 L CA 0.114 55.054 54.840 0.166 0.000 0.820 316 L CB 1.552 43.656 42.059 0.075 0.000 1.270 316 L HN 0.678 nan 8.230 nan 0.000 0.415 317 N N 4.403 123.168 118.700 0.108 0.000 2.701 317 N HA -0.245 4.496 4.740 0.000 0.000 0.252 317 N C 0.976 176.526 175.510 0.067 0.000 1.002 317 N CA 1.349 54.444 53.050 0.074 0.000 0.758 317 N CB -1.108 37.412 38.487 0.055 0.000 0.937 317 N HN 1.243 nan 8.380 nan 0.000 0.538 318 G N -2.704 106.142 108.800 0.077 0.000 2.217 318 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 318 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 318 G C 0.013 174.952 174.900 0.065 0.000 0.990 318 G CA 0.449 45.588 45.100 0.066 0.000 0.627 318 G HN 0.583 nan 8.290 nan 0.000 0.522 319 S N 0.221 115.963 115.700 0.069 0.000 2.532 319 S HA 0.810 5.280 4.470 0.000 0.000 0.301 319 S C 0.427 175.073 174.600 0.076 0.000 1.083 319 S CA 0.045 58.283 58.200 0.063 0.000 1.025 319 S CB 1.951 65.181 63.200 0.051 0.000 1.056 319 S HN 1.632 nan 8.310 nan 0.000 0.494 320 A N 1.521 124.383 122.820 0.070 0.000 2.540 320 A HA 0.443 4.763 4.320 0.000 0.000 0.239 320 A C 0.017 177.644 177.584 0.072 0.000 1.061 320 A CA -0.162 51.922 52.037 0.078 0.000 0.758 320 A CB 0.023 19.061 19.000 0.065 0.000 0.991 320 A HN 0.732 nan 8.150 nan 0.000 0.502 321 V N 3.057 123.020 119.914 0.083 0.000 2.581 321 V HA 0.459 4.580 4.120 0.000 0.000 0.303 321 V C -0.809 175.324 176.094 0.064 0.000 1.041 321 V CA -0.774 61.565 62.300 0.064 0.000 0.907 321 V CB 1.802 33.654 31.823 0.050 0.000 0.994 321 V HN 0.967 nan 8.190 nan 0.000 0.442 322 D N 5.491 125.924 120.400 0.054 0.000 2.349 322 D HA 0.334 4.975 4.640 0.000 0.000 0.232 322 D C -0.179 176.167 176.300 0.076 0.000 1.071 322 D CA -0.158 53.879 54.000 0.061 0.000 0.832 322 D CB 1.545 42.375 40.800 0.050 0.000 1.086 322 D HN 0.569 nan 8.370 nan 0.000 0.504 323 L N 3.315 124.605 121.223 0.111 0.000 3.218 323 L HA 0.104 4.444 4.340 0.000 0.000 0.279 323 L C 1.491 178.501 176.870 0.233 0.000 1.287 323 L CA -0.157 54.792 54.840 0.181 0.000 1.024 323 L CB 0.427 42.653 42.059 0.278 0.000 1.409 323 L HN 0.298 nan 8.230 nan 0.000 0.580 324 S N -2.286 113.505 115.700 0.152 0.000 2.540 324 S HA 0.110 4.580 4.470 0.000 0.000 0.218 324 S C 1.373 176.052 174.600 0.131 0.000 0.977 324 S CA 0.331 58.619 58.200 0.147 0.000 0.918 324 S CB 0.492 63.744 63.200 0.086 0.000 0.806 324 S HN 0.332 nan 8.310 nan 0.000 0.496 325 G N 0.028 108.895 108.800 0.112 0.000 3.605 325 G HA2 0.256 4.217 3.960 0.000 0.000 0.277 325 G HA3 0.256 4.217 3.960 0.000 0.000 0.277 325 G C 0.508 175.449 174.900 0.068 0.000 1.093 325 G CA -0.067 45.075 45.100 0.071 0.000 0.821 325 G HN 0.559 nan 8.290 nan 0.000 0.532 326 C N 0.209 119.594 119.300 0.143 0.000 2.697 326 C HA 0.491 4.951 4.460 0.000 0.000 0.267 326 C C 1.971 176.925 174.990 -0.061 0.000 1.278 326 C CA 0.006 59.107 59.018 0.138 0.000 1.708 326 C CB -0.914 27.025 27.740 0.330 0.000 1.860 326 C HN 0.756 nan 8.230 nan 0.000 0.589 327 G N 0.529 109.278 108.800 -0.085 0.000 2.204 327 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 327 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 327 G C -0.366 174.244 174.900 -0.483 0.000 1.062 327 G CA -0.333 44.599 45.100 -0.281 0.000 0.798 327 G HN 0.454 nan 8.290 nan 0.000 0.496 328 F N 0.302 120.281 119.950 0.048 0.000 2.579 328 F HA 0.721 5.248 4.527 0.000 0.000 0.324 328 F C 0.761 176.608 175.800 0.079 0.000 1.058 328 F CA -0.809 57.240 58.000 0.081 0.000 0.944 328 F CB 2.131 41.245 39.000 0.190 0.000 1.245 328 F HN 0.051 nan 8.300 nan 0.000 0.477 329 S N 1.013 116.872 115.700 0.265 0.000 2.554 329 S HA 0.640 5.110 4.470 0.000 0.000 0.278 329 S C -0.127 174.567 174.600 0.156 0.000 1.242 329 S CA -0.879 57.411 58.200 0.151 0.000 1.051 329 S CB 1.392 64.646 63.200 0.089 0.000 0.986 329 S HN 0.783 nan 8.310 nan 0.000 0.502 330 A N 2.197 125.079 122.820 0.103 0.000 2.561 330 A HA 0.152 4.472 4.320 0.000 0.000 0.234 330 A C -0.345 177.294 177.584 0.090 0.000 1.055 330 A CA 0.064 52.152 52.037 0.085 0.000 0.756 330 A CB -0.356 18.678 19.000 0.056 0.000 0.986 330 A HN 0.778 nan 8.150 nan 0.000 0.505 331 Y N 2.749 123.023 120.300 -0.042 0.000 2.480 331 Y HA 0.298 4.849 4.550 0.000 0.000 0.341 331 Y C 1.565 177.445 175.900 -0.034 0.000 1.031 331 Y CA 0.826 58.900 58.100 -0.044 0.000 1.295 331 Y CB 0.769 39.173 38.460 -0.095 0.000 1.162 331 Y HN 0.741 nan 8.280 nan 0.000 0.523 332 T N -0.277 114.215 114.554 -0.104 0.000 2.990 332 T HA 0.188 4.538 4.350 0.000 0.000 0.250 332 T C 0.637 175.314 174.700 -0.038 0.000 1.041 332 T CA -0.027 62.057 62.100 -0.026 0.000 1.010 332 T CB -0.187 68.656 68.868 -0.042 0.000 1.003 332 T HN 0.442 nan 8.240 nan 0.000 0.499 333 S N 2.084 117.658 115.700 -0.209 0.000 2.568 333 S HA 0.228 4.698 4.470 0.000 0.000 0.282 333 S C 0.077 174.762 174.600 0.141 0.000 1.338 333 S CA -0.461 57.700 58.200 -0.065 0.000 1.045 333 S CB 0.660 63.769 63.200 -0.150 0.000 0.873 333 S HN 0.528 nan 8.310 nan 0.000 0.516 334 K N 1.914 122.374 120.400 0.100 0.000 2.205 334 K HA 0.253 4.573 4.320 0.000 0.000 0.279 334 K C -0.806 175.821 176.600 0.045 0.000 1.027 334 K CA -0.578 55.748 56.287 0.065 0.000 0.932 334 K CB 0.326 32.839 32.500 0.023 0.000 1.032 334 K HN 0.331 nan 8.250 nan 0.000 0.466 335 I N 7.773 128.290 120.570 -0.089 0.000 2.396 335 I HA 0.083 4.253 4.170 0.000 0.000 0.289 335 I C -1.190 174.688 176.117 -0.397 0.000 1.056 335 I CA -2.192 58.892 61.300 -0.361 0.000 1.365 335 I CB 1.416 39.028 38.000 -0.647 0.000 1.407 335 I HN 0.679 nan 8.210 nan 0.000 0.509 336 P HA -0.133 nan 4.420 nan 0.000 0.221 336 P C -0.333 176.855 177.300 -0.186 0.000 1.150 336 P CA 1.180 64.125 63.100 -0.259 0.000 0.800 336 P CB -0.051 31.520 31.700 -0.216 0.000 0.787 337 Y N -1.233 118.969 120.300 -0.164 0.000 2.496 337 Y HA 0.595 5.145 4.550 0.000 0.000 0.331 337 Y C 0.535 176.479 175.900 0.073 0.000 1.140 337 Y CA -2.306 55.756 58.100 -0.063 0.000 1.166 337 Y CB 0.281 38.683 38.460 -0.097 0.000 1.249 337 Y HN -0.351 nan 8.280 nan 0.000 0.479 338 I N 3.185 123.882 120.570 0.212 0.000 2.428 338 I HA 0.198 4.368 4.170 0.000 0.000 0.289 338 I C -0.523 175.749 176.117 0.260 0.000 1.019 338 I CA -0.754 60.607 61.300 0.102 0.000 1.351 338 I CB -0.014 37.998 38.000 0.021 0.000 1.412 338 I HN 0.895 nan 8.210 nan 0.000 0.513 339 Y N 2.233 122.518 120.300 -0.024 0.000 2.581 339 Y HA 0.569 5.120 4.550 0.000 0.000 0.337 339 Y C -1.193 174.610 175.900 -0.160 0.000 1.108 339 Y CA -1.458 56.603 58.100 -0.065 0.000 1.033 339 Y CB 1.246 39.651 38.460 -0.092 0.000 1.318 339 Y HN 0.442 nan 8.280 nan 0.000 0.459 340 D N 2.229 122.597 120.400 -0.054 0.000 2.441 340 D HA 0.374 5.014 4.640 0.000 0.000 0.231 340 D C -1.308 174.997 176.300 0.008 0.000 1.073 340 D CA -0.326 53.618 54.000 -0.093 0.000 0.850 340 D CB 1.581 42.358 40.800 -0.038 0.000 1.062 340 D HN 0.547 nan 8.370 nan 0.000 0.524 341 V N 5.123 125.006 119.914 -0.051 0.000 2.372 341 V HA 0.176 4.296 4.120 0.000 0.000 0.261 341 V C 0.605 176.749 176.094 0.083 0.000 1.055 341 V CA -0.466 61.891 62.300 0.095 0.000 0.930 341 V CB 0.577 32.450 31.823 0.083 0.000 1.031 341 V HN 0.476 nan 8.190 nan 0.000 0.479 342 Q N 6.884 126.756 119.800 0.120 0.000 2.327 342 Q HA 0.274 4.614 4.340 0.000 0.000 0.254 342 Q C -2.130 173.925 176.000 0.091 0.000 0.952 342 Q CA -1.656 54.196 55.803 0.081 0.000 0.884 342 Q CB 0.914 29.698 28.738 0.077 0.000 1.224 342 Q HN 0.500 nan 8.270 nan 0.000 0.422 343 P HA -0.112 nan 4.420 nan 0.000 0.264 343 P C -0.765 176.583 177.300 0.081 0.000 1.193 343 P CA 0.000 63.143 63.100 0.071 0.000 0.763 343 P CB 0.495 32.225 31.700 0.051 0.000 0.810 344 M N 4.634 124.292 119.600 0.098 0.000 2.251 344 M HA 0.164 4.645 4.480 0.000 0.000 0.346 344 M C 0.014 176.363 176.300 0.081 0.000 1.499 344 M CA 0.674 56.034 55.300 0.100 0.000 1.128 344 M CB -0.608 32.069 32.600 0.128 0.000 1.809 344 M HN 0.474 nan 8.290 nan 0.000 0.464 345 T N 0.464 115.058 114.554 0.068 0.000 2.907 345 T HA 0.477 4.827 4.350 0.000 0.000 0.290 345 T C 0.912 175.642 174.700 0.051 0.000 1.066 345 T CA -0.575 61.559 62.100 0.056 0.000 1.012 345 T CB 1.079 69.974 68.868 0.046 0.000 1.184 345 T HN 0.536 nan 8.240 nan 0.000 0.522 346 T N 0.605 115.185 114.554 0.044 0.000 2.720 346 T HA -0.109 4.241 4.350 0.000 0.000 0.268 346 T C 1.709 176.428 174.700 0.032 0.000 1.037 346 T CA 1.850 63.973 62.100 0.038 0.000 1.144 346 T CB -0.414 68.474 68.868 0.033 0.000 0.864 346 T HN 0.720 nan 8.240 nan 0.000 0.444 347 E N 0.529 120.748 120.200 0.031 0.000 2.072 347 E HA -0.017 4.333 4.350 0.000 0.000 0.191 347 E C 1.936 178.553 176.600 0.028 0.000 0.985 347 E CA 0.463 56.879 56.400 0.026 0.000 0.801 347 E CB -0.483 29.232 29.700 0.025 0.000 0.750 347 E HN 0.275 nan 8.360 nan 0.000 0.452 348 L N 0.029 121.273 121.223 0.035 0.000 2.056 348 L HA -0.041 4.299 4.340 0.000 0.000 0.207 348 L C 2.069 178.957 176.870 0.030 0.000 1.078 348 L CA 2.033 56.895 54.840 0.038 0.000 0.749 348 L CB -0.860 41.230 42.059 0.052 0.000 0.901 348 L HN 0.139 nan 8.230 nan 0.000 0.433 349 A N -1.170 121.669 122.820 0.031 0.000 1.940 349 A HA -0.287 4.034 4.320 0.000 0.000 0.219 349 A C 2.254 179.840 177.584 0.003 0.000 1.176 349 A CA 1.849 53.897 52.037 0.018 0.000 0.631 349 A CB -0.656 18.361 19.000 0.029 0.000 0.814 349 A HN 0.560 nan 8.150 nan 0.000 0.446 350 Q N -0.154 119.652 119.800 0.009 0.000 2.079 350 Q HA -0.087 4.254 4.340 0.000 0.000 0.200 350 Q C 2.280 178.281 176.000 0.000 0.000 0.974 350 Q CA 2.022 57.827 55.803 0.003 0.000 0.840 350 Q CB -0.583 28.161 28.738 0.009 0.000 0.898 350 Q HN 0.523 nan 8.270 nan 0.000 0.430 351 S N -0.303 115.401 115.700 0.008 0.000 2.353 351 S HA -0.119 4.351 4.470 0.000 0.000 0.222 351 S C 1.845 176.448 174.600 0.004 0.000 1.035 351 S CA 1.321 59.528 58.200 0.011 0.000 1.025 351 S CB -0.572 62.641 63.200 0.021 0.000 0.902 351 S HN 0.604 nan 8.310 nan 0.000 0.440 352 I N 0.619 121.187 120.570 -0.004 0.000 2.361 352 I HA -0.166 4.005 4.170 0.000 0.000 0.251 352 I C 1.975 178.057 176.117 -0.058 0.000 1.133 352 I CA 1.689 62.972 61.300 -0.028 0.000 1.413 352 I CB -0.598 37.379 38.000 -0.039 0.000 1.073 352 I HN 0.291 nan 8.210 nan 0.000 0.424 353 T N 1.044 115.568 114.554 -0.051 0.000 2.777 353 T HA -0.151 4.199 4.350 0.000 0.000 0.266 353 T C 1.423 176.097 174.700 -0.044 0.000 1.040 353 T CA 1.727 63.789 62.100 -0.062 0.000 1.141 353 T CB -0.303 68.538 68.868 -0.045 0.000 0.868 353 T HN 0.451 nan 8.240 nan 0.000 0.444 354 D N 0.891 121.279 120.400 -0.021 0.000 2.144 354 D HA -0.058 4.583 4.640 0.000 0.000 0.200 354 D C 1.899 178.203 176.300 0.006 0.000 0.978 354 D CA 0.780 54.776 54.000 -0.007 0.000 0.833 354 D CB -0.384 40.417 40.800 0.002 0.000 0.961 354 D HN 0.422 nan 8.370 nan 0.000 0.470 355 N N -0.056 118.654 118.700 0.016 0.000 2.422 355 N HA 0.039 4.779 4.740 0.000 0.000 0.181 355 N C 0.060 175.607 175.510 0.062 0.000 1.080 355 N CA -0.165 52.927 53.050 0.070 0.000 0.893 355 N CB 0.545 39.087 38.487 0.092 0.000 0.973 355 N HN -0.044 nan 8.380 nan 0.000 0.456 356 A N 0.506 123.297 122.820 -0.049 0.000 2.401 356 A HA 0.556 4.876 4.320 0.000 0.000 0.259 356 A C 0.718 178.252 177.584 -0.083 0.000 1.103 356 A CA 0.496 52.448 52.037 -0.142 0.000 0.789 356 A CB 0.142 19.014 19.000 -0.213 0.000 1.035 356 A HN 0.389 nan 8.150 nan 0.000 0.491 357 G N 0.653 109.388 108.800 -0.109 0.000 2.603 357 G HA2 0.316 4.276 3.960 0.000 0.000 0.686 357 G HA3 0.316 4.276 3.960 0.000 0.000 0.686 357 G C 0.001 174.950 174.900 0.082 0.000 1.286 357 G CA -0.117 44.958 45.100 -0.041 0.000 0.871 357 G HN 2.183 nan 8.290 nan 0.000 0.568 358 S N -0.553 115.181 115.700 0.057 0.000 2.600 358 S HA 0.593 5.064 4.470 0.000 0.000 0.265 358 S C 1.756 176.376 174.600 0.033 0.000 1.325 358 S CA 1.140 59.377 58.200 0.061 0.000 1.002 358 S CB 1.313 64.558 63.200 0.075 0.000 0.921 358 S HN 2.902 nan 8.310 nan 0.000 0.554 359 G N 0.854 109.643 108.800 -0.018 0.000 2.162 359 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 359 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 359 G C 0.225 175.085 174.900 -0.067 0.000 0.976 359 G CA 0.546 45.618 45.100 -0.046 0.000 0.655 359 G HN 0.767 nan 8.290 nan 0.000 0.533 360 K N -0.371 119.969 120.400 -0.099 0.000 2.592 360 K HA 0.434 4.755 4.320 0.000 0.000 0.203 360 K C 1.246 177.606 176.600 -0.399 0.000 1.070 360 K CA -0.563 55.641 56.287 -0.137 0.000 1.062 360 K CB 0.709 33.218 32.500 0.014 0.000 0.814 360 K HN 0.357 nan 8.250 nan 0.000 0.502 361 L N 0.000 120.922 121.223 -0.502 0.000 2.949 361 L HA 0.000 4.340 4.340 0.000 0.000 0.249 361 L CA 0.000 54.498 54.840 -0.571 0.000 0.813 361 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502