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 1qtr_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRGLYPPLAA YDSGWLDTGD GHRIYWELSG NPNGKPAVFI HGGPGGGISP DATA SEQUENCE HHRQLFDPER YKVLLFDQRG CGRSRPHASL DNNTTWHLVA DIERLREMAG DATA SEQUENCE VEQWLVFGGS WGSTLALAYA QTHPERVSEM VLRGIFTLRK QRLHWYYQDG DATA SEQUENCE ASRFFPEKWE RVLSILSDDE RKDVIAAYRQ RLTSADPQVQ LEAAKLWSVW DATA SEQUENCE EGETVTLLPS RESASFGEDD FALAFARIEN HYFTHLGFLE SDDQLLRNVP DATA SEQUENCE LIRHIPAVIV HGRYDMACQV QNAWDLAKAW PEAELHIVEG AGHSYDEPGI DATA SEQUENCE LHQLMIATDR FAGK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.628 176.870 -0.403 0.000 1.165 4 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 4 L CB 0.000 41.891 42.059 -0.281 0.000 0.961 5 R N -0.019 120.241 120.500 -0.399 0.000 2.146 5 R HA 0.313 4.697 4.340 0.074 0.000 0.206 5 R C 0.701 176.831 176.300 -0.283 0.000 1.049 5 R CA 0.883 56.700 56.100 -0.471 0.000 1.029 5 R CB 0.678 30.794 30.300 -0.306 0.000 0.949 5 R HN 0.847 nan 8.270 nan 0.000 0.471 6 G N 0.291 108.945 108.800 -0.243 0.000 2.753 6 G HA2 0.498 4.502 3.960 0.074 0.000 0.285 6 G HA3 0.498 4.502 3.960 0.074 0.000 0.285 6 G C -0.492 174.260 174.900 -0.247 0.000 1.344 6 G CA -0.722 44.259 45.100 -0.197 0.000 1.050 6 G HN -0.061 nan 8.290 nan 0.000 0.532 7 L N -0.323 120.792 121.223 -0.180 0.000 2.436 7 L HA 0.275 4.659 4.340 0.074 0.000 0.265 7 L C -0.127 176.636 176.870 -0.178 0.000 1.168 7 L CA -0.620 54.127 54.840 -0.154 0.000 0.815 7 L CB 0.706 42.737 42.059 -0.047 0.000 1.109 7 L HN 0.467 nan 8.230 nan 0.000 0.462 8 Y N 2.076 122.385 120.300 0.014 0.000 2.357 8 Y HA 0.086 4.680 4.550 0.074 0.000 0.340 8 Y C -1.560 174.357 175.900 0.029 0.000 1.260 8 Y CA -1.348 56.769 58.100 0.029 0.000 1.425 8 Y CB 0.152 38.646 38.460 0.056 0.000 1.326 8 Y HN 0.393 nan 8.280 nan 0.000 0.580 9 P HA 0.039 nan 4.420 nan 0.000 0.270 9 P C -2.661 174.713 177.300 0.123 0.000 1.223 9 P CA -1.249 61.926 63.100 0.126 0.000 0.785 9 P CB 0.117 31.882 31.700 0.107 0.000 0.923 10 P HA 0.153 nan 4.420 nan 0.000 0.266 10 P C -0.495 176.847 177.300 0.070 0.000 1.195 10 P CA 0.504 63.658 63.100 0.089 0.000 0.768 10 P CB 0.204 31.949 31.700 0.075 0.000 0.838 11 L N -0.330 120.930 121.223 0.061 0.000 2.568 11 L HA 0.925 5.309 4.340 0.074 0.000 0.257 11 L C -1.326 175.566 176.870 0.036 0.000 1.024 11 L CA -1.529 53.342 54.840 0.051 0.000 0.854 11 L CB 1.787 43.882 42.059 0.060 0.000 1.460 11 L HN 0.277 nan 8.230 nan 0.000 0.409 12 A N 1.171 124.015 122.820 0.040 0.000 2.316 12 A HA 0.827 5.191 4.320 0.074 0.000 0.284 12 A C 0.294 177.904 177.584 0.042 0.000 1.115 12 A CA -0.027 52.030 52.037 0.034 0.000 0.812 12 A CB 0.948 19.972 19.000 0.040 0.000 1.064 12 A HN 1.230 nan 8.150 nan 0.000 0.489 13 A N 0.694 123.522 122.820 0.013 0.000 2.425 13 A HA 0.445 4.810 4.320 0.074 0.000 0.249 13 A C 0.488 178.100 177.584 0.046 0.000 1.084 13 A CA 0.114 52.138 52.037 -0.022 0.000 0.781 13 A CB -0.216 18.740 19.000 -0.073 0.000 1.019 13 A HN 1.568 nan 8.150 nan 0.000 0.490 14 Y N -0.122 120.196 120.300 0.030 0.000 2.519 14 Y HA 0.370 4.965 4.550 0.075 0.000 0.287 14 Y C 0.098 176.026 175.900 0.047 0.000 1.128 14 Y CA 0.044 58.166 58.100 0.036 0.000 1.282 14 Y CB 0.183 38.667 38.460 0.040 0.000 1.027 14 Y HN 0.497 nan 8.280 nan 0.000 0.551 15 D N -0.701 119.676 120.400 -0.037 0.000 2.623 15 D HA 0.500 5.185 4.640 0.074 0.000 0.241 15 D C -1.439 174.745 176.300 -0.194 0.000 1.241 15 D CA -0.023 53.984 54.000 0.012 0.000 0.788 15 D CB 2.182 43.116 40.800 0.223 0.000 1.413 15 D HN 0.176 nan 8.370 nan 0.000 0.429 16 S N -0.410 115.000 115.700 -0.483 0.000 2.611 16 S HA 0.961 5.476 4.470 0.074 0.000 0.268 16 S C -0.199 173.542 174.600 -1.432 0.000 1.156 16 S CA -0.290 57.240 58.200 -1.117 0.000 0.817 16 S CB 1.789 64.582 63.200 -0.677 0.000 1.122 16 S HN 0.889 nan 8.310 nan 0.000 0.466 17 G N -0.642 107.007 108.800 -1.919 0.000 2.320 17 G HA2 0.440 4.444 3.960 0.074 0.000 0.296 17 G HA3 0.440 4.444 3.960 0.074 0.000 0.296 17 G C -2.413 171.853 174.900 -1.057 0.000 1.306 17 G CA -0.807 43.631 45.100 -1.103 0.000 0.836 17 G HN 0.622 nan 8.290 nan 0.000 0.517 18 W N 0.809 121.956 121.300 -0.254 0.000 2.600 18 W HA 0.532 5.236 4.660 0.074 0.000 0.325 18 W C -0.734 175.909 176.519 0.207 0.000 1.034 18 W CA -0.733 56.626 57.345 0.023 0.000 1.226 18 W CB 1.970 31.475 29.460 0.075 0.000 1.379 18 W HN 0.407 nan 8.180 nan 0.000 0.466 19 L N 5.521 127.032 121.223 0.479 0.000 2.262 19 L HA 0.300 4.684 4.340 0.074 0.000 0.288 19 L C 0.014 177.070 176.870 0.311 0.000 1.035 19 L CA 0.223 55.295 54.840 0.387 0.000 0.820 19 L CB 0.849 43.106 42.059 0.330 0.000 1.204 19 L HN 0.422 nan 8.230 nan 0.000 0.424 20 D N 3.224 123.774 120.400 0.251 0.000 2.343 20 D HA -0.013 4.672 4.640 0.074 0.000 0.255 20 D C 1.090 177.498 176.300 0.181 0.000 1.187 20 D CA 0.133 54.258 54.000 0.209 0.000 0.875 20 D CB 1.588 42.482 40.800 0.156 0.000 1.136 20 D HN 0.756 nan 8.370 nan 0.000 0.469 21 T N 0.965 115.640 114.554 0.202 0.000 2.985 21 T HA 0.137 4.531 4.350 0.074 0.000 0.266 21 T C 1.525 176.316 174.700 0.151 0.000 1.076 21 T CA 0.823 63.033 62.100 0.183 0.000 1.135 21 T CB 0.112 69.118 68.868 0.230 0.000 0.890 21 T HN 0.660 nan 8.240 nan 0.000 0.480 22 G N 2.280 111.166 108.800 0.143 0.000 2.176 22 G HA2 -0.202 3.803 3.960 0.074 0.000 0.232 22 G HA3 -0.202 3.803 3.960 0.074 0.000 0.232 22 G C 0.171 175.142 174.900 0.118 0.000 0.986 22 G CA 0.335 45.502 45.100 0.113 0.000 0.643 22 G HN 0.814 nan 8.290 nan 0.000 0.522 23 D N -0.904 119.590 120.400 0.157 0.000 2.819 23 D HA 0.469 5.153 4.640 0.074 0.000 0.326 23 D C 1.312 177.707 176.300 0.158 0.000 1.408 23 D CA 0.121 54.216 54.000 0.159 0.000 0.811 23 D CB -0.200 40.719 40.800 0.197 0.000 1.148 23 D HN 1.517 nan 8.370 nan 0.000 0.457 24 G N 0.365 109.219 108.800 0.090 0.000 2.159 24 G HA2 -0.204 3.800 3.960 0.074 0.000 0.227 24 G HA3 -0.204 3.800 3.960 0.074 0.000 0.227 24 G C -0.213 174.567 174.900 -0.199 0.000 0.986 24 G CA -0.291 44.784 45.100 -0.042 0.000 0.651 24 G HN 0.552 nan 8.290 nan 0.000 0.523 25 H N -0.204 118.929 119.070 0.105 0.000 2.572 25 H HA 0.580 5.180 4.556 0.075 0.000 0.359 25 H C -0.075 175.360 175.328 0.178 0.000 1.134 25 H CA -0.591 55.540 56.048 0.138 0.000 1.187 25 H CB 1.429 31.278 29.762 0.145 0.000 1.597 25 H HN 0.180 nan 8.280 nan 0.000 0.524 26 R N 3.141 123.835 120.500 0.324 0.000 2.422 26 R HA 0.315 4.700 4.340 0.074 0.000 0.307 26 R C -0.104 176.508 176.300 0.519 0.000 1.004 26 R CA -0.554 55.776 56.100 0.384 0.000 0.882 26 R CB 1.385 31.878 30.300 0.321 0.000 1.164 26 R HN 0.528 nan 8.270 nan 0.000 0.489 27 I N -0.340 120.499 120.570 0.449 0.000 2.396 27 I HA 0.355 4.570 4.170 0.074 0.000 0.292 27 I C -0.324 175.949 176.117 0.259 0.000 0.999 27 I CA -0.944 60.598 61.300 0.403 0.000 1.310 27 I CB 0.664 38.894 38.000 0.382 0.000 1.404 27 I HN 0.441 nan 8.210 nan 0.000 0.496 28 Y N 7.713 127.961 120.300 -0.087 0.000 2.336 28 Y HA 0.407 5.002 4.550 0.074 0.000 0.331 28 Y C -0.664 175.176 175.900 -0.100 0.000 1.211 28 Y CA -0.421 57.334 58.100 -0.574 0.000 1.346 28 Y CB 0.842 38.915 38.460 -0.646 0.000 1.271 28 Y HN 0.767 nan 8.280 nan 0.000 0.538 29 W N 5.782 126.501 121.300 -0.969 0.000 3.425 29 W HA 0.540 5.244 4.660 0.074 0.000 0.318 29 W C -1.876 174.159 176.519 -0.808 0.000 1.201 29 W CA -0.839 56.162 57.345 -0.573 0.000 1.212 29 W CB 0.919 30.235 29.460 -0.240 0.000 1.355 29 W HN 0.571 nan 8.180 nan 0.000 0.515 30 E N 1.433 121.565 120.200 -0.114 0.000 2.303 30 E HA 0.717 5.112 4.350 0.074 0.000 0.254 30 E C -1.635 175.026 176.600 0.101 0.000 0.979 30 E CA -1.387 54.924 56.400 -0.148 0.000 0.843 30 E CB 2.447 32.077 29.700 -0.117 0.000 1.245 30 E HN 0.245 nan 8.360 nan 0.000 0.413 31 L N 1.322 122.471 121.223 -0.124 0.000 2.680 31 L HA 0.213 4.597 4.340 0.074 0.000 0.260 31 L C -1.248 175.232 176.870 -0.651 0.000 0.975 31 L CA 0.009 54.624 54.840 -0.375 0.000 0.920 31 L CB 1.298 43.091 42.059 -0.443 0.000 1.234 31 L HN 0.639 nan 8.230 nan 0.000 0.429 32 S N 1.731 117.225 115.700 -0.343 0.000 2.709 32 S HA 1.041 5.555 4.470 0.074 0.000 0.302 32 S C 0.250 174.884 174.600 0.057 0.000 1.127 32 S CA 0.028 58.163 58.200 -0.109 0.000 0.905 32 S CB 2.186 65.358 63.200 -0.046 0.000 1.151 32 S HN 1.788 nan 8.310 nan 0.000 0.510 33 G N 1.340 110.243 108.800 0.172 0.000 3.050 33 G HA2 -0.073 3.931 3.960 0.074 0.000 0.234 33 G HA3 -0.073 3.931 3.960 0.074 0.000 0.234 33 G C -0.644 174.380 174.900 0.207 0.000 1.521 33 G CA 0.053 45.252 45.100 0.165 0.000 1.090 33 G HN 1.227 nan 8.290 nan 0.000 0.556 34 N N 1.531 120.363 118.700 0.219 0.000 2.371 34 N HA 0.548 5.333 4.740 0.074 0.000 0.291 34 N C -1.820 173.765 175.510 0.124 0.000 1.053 34 N CA -1.420 51.699 53.050 0.114 0.000 0.870 34 N CB 2.387 40.909 38.487 0.058 0.000 1.503 34 N HN 0.049 nan 8.380 nan 0.000 0.485 35 P HA -0.122 nan 4.420 nan 0.000 0.216 35 P C 0.235 177.535 177.300 0.001 0.000 1.157 35 P CA 1.651 64.657 63.100 -0.157 0.000 0.880 35 P CB 0.132 31.622 31.700 -0.350 0.000 0.791 36 N N -1.862 116.827 118.700 -0.018 0.000 2.275 36 N HA 0.144 4.929 4.740 0.074 0.000 0.236 36 N C 0.827 176.346 175.510 0.014 0.000 1.154 36 N CA -0.153 52.896 53.050 -0.001 0.000 0.866 36 N CB 0.449 38.923 38.487 -0.022 0.000 1.093 36 N HN 0.040 nan 8.380 nan 0.000 0.515 37 G N 1.105 109.930 108.800 0.041 0.000 2.494 37 G HA2 0.079 4.083 3.960 0.074 0.000 0.270 37 G HA3 0.079 4.083 3.960 0.074 0.000 0.270 37 G C -0.435 174.492 174.900 0.044 0.000 1.423 37 G CA -0.574 44.545 45.100 0.032 0.000 1.055 37 G HN 0.177 nan 8.290 nan 0.000 0.536 38 K N 1.711 122.116 120.400 0.009 0.000 2.349 38 K HA 0.203 4.568 4.320 0.074 0.000 0.288 38 K C -2.123 174.611 176.600 0.223 0.000 1.058 38 K CA -1.442 54.870 56.287 0.043 0.000 0.953 38 K CB 0.841 33.251 32.500 -0.149 0.000 0.997 38 K HN 0.139 nan 8.250 nan 0.000 0.477 39 P HA 0.067 nan 4.420 nan 0.000 0.271 39 P C -1.406 176.166 177.300 0.454 0.000 1.220 39 P CA -0.159 63.146 63.100 0.342 0.000 0.768 39 P CB 1.350 33.213 31.700 0.272 0.000 0.848 40 A N 3.304 126.323 122.820 0.331 0.000 2.539 40 A HA 0.658 5.022 4.320 0.074 0.000 0.296 40 A C -1.333 176.043 177.584 -0.348 0.000 1.073 40 A CA -0.775 51.287 52.037 0.042 0.000 0.700 40 A CB 2.110 21.024 19.000 -0.143 0.000 1.296 40 A HN 0.417 nan 8.150 nan 0.000 0.405 41 V N 1.678 121.213 119.914 -0.632 0.000 2.735 41 V HA 0.793 4.958 4.120 0.074 0.000 0.310 41 V C -1.605 174.333 176.094 -0.260 0.000 1.061 41 V CA -0.783 61.061 62.300 -0.760 0.000 0.913 41 V CB 1.634 32.538 31.823 -1.531 0.000 1.005 41 V HN 1.034 nan 8.190 nan 0.000 0.428 42 F N 7.004 126.822 119.950 -0.221 0.000 2.420 42 F HA 0.690 5.262 4.527 0.075 0.000 0.342 42 F C -0.310 175.481 175.800 -0.015 0.000 1.113 42 F CA -0.718 57.258 58.000 -0.040 0.000 1.059 42 F CB 1.197 40.159 39.000 -0.063 0.000 1.128 42 F HN 0.405 nan 8.300 nan 0.000 0.475 43 I N 7.484 127.706 120.570 -0.579 0.000 2.390 43 I HA 0.150 4.365 4.170 0.074 0.000 0.283 43 I C 0.067 175.785 176.117 -0.665 0.000 1.016 43 I CA -0.714 60.308 61.300 -0.463 0.000 1.151 43 I CB 0.779 38.603 38.000 -0.294 0.000 1.293 43 I HN 0.661 nan 8.210 nan 0.000 0.458 44 H N 4.782 123.644 119.070 -0.346 0.000 2.745 44 H HA 0.424 5.024 4.556 0.074 0.000 0.373 44 H C -0.087 175.290 175.328 0.082 0.000 1.226 44 H CA -0.255 55.756 56.048 -0.062 0.000 1.435 44 H CB 1.345 31.250 29.762 0.238 0.000 1.461 44 H HN 0.603 nan 8.280 nan 0.000 0.616 45 G N -1.015 108.048 108.800 0.439 0.000 3.008 45 G HA2 0.429 4.434 3.960 0.074 0.000 0.181 45 G HA3 0.429 4.434 3.960 0.074 0.000 0.181 45 G C 0.035 175.342 174.900 0.679 0.000 1.309 45 G CA -0.679 44.750 45.100 0.548 0.000 1.009 45 G HN 1.042 nan 8.290 nan 0.000 0.584 46 G N 1.074 110.245 108.800 0.619 0.000 2.329 46 G HA2 -0.075 3.930 3.960 0.074 0.000 0.204 46 G HA3 -0.075 3.930 3.960 0.074 0.000 0.204 46 G C -1.814 173.164 174.900 0.131 0.000 0.435 46 G CA 0.132 45.515 45.100 0.472 0.000 0.977 46 G HN 0.545 nan 8.290 nan 0.000 0.366 47 P HA 0.140 nan 4.420 nan 0.000 0.253 47 P C 1.236 178.188 177.300 -0.579 0.000 1.159 47 P CA 1.700 64.156 63.100 -1.073 0.000 0.779 47 P CB 0.275 30.893 31.700 -1.804 0.000 0.745 48 G N 2.011 110.667 108.800 -0.239 0.000 2.218 48 G HA2 -0.132 3.873 3.960 0.074 0.000 0.216 48 G HA3 -0.132 3.873 3.960 0.074 0.000 0.216 48 G C 0.483 175.525 174.900 0.236 0.000 0.994 48 G CA -0.164 44.898 45.100 -0.062 0.000 0.637 48 G HN 0.852 nan 8.290 nan 0.000 0.505 49 G N -0.154 108.913 108.800 0.446 0.000 2.611 49 G HA2 0.694 4.699 3.960 0.074 0.000 0.273 49 G HA3 0.694 4.699 3.960 0.074 0.000 0.273 49 G C 0.496 175.317 174.900 -0.132 0.000 1.305 49 G CA 0.281 45.600 45.100 0.365 0.000 1.010 49 G HN 1.405 nan 8.290 nan 0.000 0.509 50 G N -1.627 107.034 108.800 -0.232 0.000 2.725 50 G HA2 0.573 4.578 3.960 0.074 0.000 0.288 50 G HA3 0.573 4.578 3.960 0.074 0.000 0.288 50 G C -0.162 174.566 174.900 -0.287 0.000 1.399 50 G CA -0.544 44.231 45.100 -0.540 0.000 0.859 50 G HN 1.047 nan 8.290 nan 0.000 0.479 51 I N -1.292 119.196 120.570 -0.137 0.000 3.138 51 I HA 0.707 4.921 4.170 0.074 0.000 0.288 51 I C 0.180 176.206 176.117 -0.152 0.000 1.148 51 I CA -0.349 61.016 61.300 0.108 0.000 1.315 51 I CB 1.624 39.715 38.000 0.152 0.000 1.426 51 I HN 0.548 nan 8.210 nan 0.000 0.615 52 S N 2.376 117.811 115.700 -0.441 0.000 2.564 52 S HA 0.565 5.079 4.470 0.074 0.000 0.274 52 S C -2.239 172.040 174.600 -0.535 0.000 1.124 52 S CA -1.243 56.597 58.200 -0.600 0.000 0.869 52 S CB 1.946 64.657 63.200 -0.814 0.000 1.105 52 S HN 0.560 nan 8.310 nan 0.000 0.472 53 P HA -0.084 nan 4.420 nan 0.000 0.221 53 P C 0.790 177.936 177.300 -0.256 0.000 1.145 53 P CA 1.142 64.043 63.100 -0.332 0.000 0.795 53 P CB -0.052 31.436 31.700 -0.353 0.000 0.775 54 H N -2.302 116.627 119.070 -0.235 0.000 2.495 54 H HA -0.028 4.572 4.556 0.074 0.000 0.287 54 H C 1.517 176.782 175.328 -0.104 0.000 1.033 54 H CA 0.937 56.908 56.048 -0.128 0.000 1.307 54 H CB -0.772 28.956 29.762 -0.056 0.000 1.401 54 H HN 0.314 nan 8.280 nan 0.000 0.555 55 H N 0.275 119.205 119.070 -0.232 0.000 2.559 55 H HA 0.064 4.665 4.556 0.074 0.000 0.273 55 H C 1.862 176.989 175.328 -0.335 0.000 1.000 55 H CA 0.368 56.071 56.048 -0.576 0.000 1.195 55 H CB 0.230 29.232 29.762 -1.267 0.000 1.368 55 H HN 0.351 nan 8.280 nan 0.000 0.592 56 R N 0.038 120.517 120.500 -0.035 0.000 2.156 56 R HA 0.047 4.431 4.340 0.074 0.000 0.207 56 R C 1.519 177.917 176.300 0.163 0.000 1.040 56 R CA 0.313 56.440 56.100 0.045 0.000 1.013 56 R CB 0.172 30.473 30.300 0.001 0.000 0.931 56 R HN 0.350 nan 8.270 nan 0.000 0.465 57 Q N 0.419 120.309 119.800 0.151 0.000 2.482 57 Q HA -0.006 4.378 4.340 0.074 0.000 0.209 57 Q C 1.034 177.170 176.000 0.225 0.000 0.961 57 Q CA 0.302 56.232 55.803 0.212 0.000 0.945 57 Q CB 0.265 29.103 28.738 0.168 0.000 1.012 57 Q HN 0.087 nan 8.270 nan 0.000 0.515 58 L N -0.478 120.802 121.223 0.096 0.000 2.558 58 L HA 0.169 4.554 4.340 0.074 0.000 0.225 58 L C -0.512 176.109 176.870 -0.415 0.000 1.128 58 L CA 0.879 55.580 54.840 -0.232 0.000 0.868 58 L CB 0.251 41.928 42.059 -0.636 0.000 1.006 58 L HN -0.031 nan 8.230 nan 0.000 0.454 59 F N -1.812 118.189 119.950 0.084 0.000 2.588 59 F HA 0.326 4.897 4.527 0.074 0.000 0.314 59 F C 0.205 176.060 175.800 0.091 0.000 1.069 59 F CA -1.969 56.060 58.000 0.050 0.000 0.931 59 F CB 0.646 39.486 39.000 -0.267 0.000 1.260 59 F HN -0.299 nan 8.300 nan 0.000 0.465 60 D N 2.746 123.353 120.400 0.344 0.000 2.401 60 D HA 0.176 4.861 4.640 0.074 0.000 0.254 60 D C -1.835 174.425 176.300 -0.066 0.000 1.192 60 D CA -1.344 52.523 54.000 -0.221 0.000 0.885 60 D CB 1.174 42.004 40.800 0.049 0.000 1.147 60 D HN 0.113 nan 8.370 nan 0.000 0.478 61 P HA -0.168 nan 4.420 nan 0.000 0.215 61 P C 0.542 177.833 177.300 -0.017 0.000 1.153 61 P CA 1.394 64.445 63.100 -0.081 0.000 0.853 61 P CB 0.051 31.677 31.700 -0.123 0.000 0.788 62 E N -0.973 119.198 120.200 -0.049 0.000 2.385 62 E HA 0.023 4.418 4.350 0.074 0.000 0.194 62 E C 1.799 178.391 176.600 -0.013 0.000 1.013 62 E CA 0.376 56.764 56.400 -0.021 0.000 0.866 62 E CB -0.260 29.423 29.700 -0.028 0.000 0.832 62 E HN 0.193 nan 8.360 nan 0.000 0.500 63 R N -0.783 119.707 120.500 -0.017 0.000 2.307 63 R HA 0.214 4.599 4.340 0.074 0.000 0.200 63 R C -0.371 175.858 176.300 -0.118 0.000 0.893 63 R CA 0.040 56.092 56.100 -0.081 0.000 1.042 63 R CB 0.522 30.734 30.300 -0.147 0.000 1.059 63 R HN 0.063 nan 8.270 nan 0.000 0.530 64 Y N 0.657 120.993 120.300 0.060 0.000 2.468 64 Y HA 0.330 4.925 4.550 0.075 0.000 0.342 64 Y C -0.200 175.729 175.900 0.047 0.000 1.021 64 Y CA -1.153 56.990 58.100 0.071 0.000 1.079 64 Y CB 1.616 40.137 38.460 0.103 0.000 1.226 64 Y HN -0.333 nan 8.280 nan 0.000 0.460 65 K N 3.352 123.910 120.400 0.263 0.000 2.473 65 K HA 0.570 4.935 4.320 0.074 0.000 0.246 65 K C -1.892 174.758 176.600 0.084 0.000 1.011 65 K CA -0.364 56.042 56.287 0.198 0.000 0.984 65 K CB 0.420 33.051 32.500 0.219 0.000 1.250 65 K HN 0.504 nan 8.250 nan 0.000 0.454 66 V N 5.077 124.935 119.914 -0.093 0.000 2.439 66 V HA 0.347 4.512 4.120 0.074 0.000 0.282 66 V C -0.194 175.776 176.094 -0.207 0.000 1.039 66 V CA -1.026 61.074 62.300 -0.333 0.000 0.913 66 V CB 1.220 32.611 31.823 -0.719 0.000 0.983 66 V HN 0.656 nan 8.190 nan 0.000 0.460 67 L N 6.017 127.130 121.223 -0.184 0.000 2.296 67 L HA 0.672 5.057 4.340 0.074 0.000 0.286 67 L C -0.826 176.038 176.870 -0.009 0.000 1.023 67 L CA 0.090 54.882 54.840 -0.080 0.000 0.812 67 L CB 1.118 43.149 42.059 -0.046 0.000 1.223 67 L HN 0.548 nan 8.230 nan 0.000 0.421 68 L N 5.994 127.271 121.223 0.090 0.000 2.334 68 L HA 0.691 5.076 4.340 0.074 0.000 0.276 68 L C -0.883 176.201 176.870 0.357 0.000 1.014 68 L CA -0.424 54.535 54.840 0.198 0.000 0.815 68 L CB 1.699 43.785 42.059 0.045 0.000 1.268 68 L HN 0.611 nan 8.230 nan 0.000 0.428 69 F N -1.160 118.905 119.950 0.191 0.000 2.628 69 F HA 0.565 5.137 4.527 0.074 0.000 0.309 69 F C -1.105 174.893 175.800 0.329 0.000 1.108 69 F CA -1.182 56.945 58.000 0.212 0.000 0.971 69 F CB 1.065 40.156 39.000 0.152 0.000 1.279 69 F HN 0.262 nan 8.300 nan 0.000 0.441 70 D N 2.807 123.401 120.400 0.324 0.000 2.304 70 D HA 0.149 4.833 4.640 0.074 0.000 0.250 70 D C 0.661 177.146 176.300 0.308 0.000 1.107 70 D CA 0.153 54.312 54.000 0.264 0.000 0.885 70 D CB 2.042 42.983 40.800 0.235 0.000 1.192 70 D HN 0.878 nan 8.370 nan 0.000 0.436 71 Q N 1.662 121.692 119.800 0.384 0.000 1.993 71 Q HA -0.080 4.305 4.340 0.074 0.000 0.202 71 Q C 0.100 176.249 176.000 0.248 0.000 0.984 71 Q CA 1.368 57.323 55.803 0.253 0.000 0.837 71 Q CB 0.276 29.102 28.738 0.147 0.000 0.902 71 Q HN 0.330 nan 8.270 nan 0.000 0.423 72 R N -2.953 117.669 120.500 0.203 0.000 4.163 72 R HA 0.197 4.581 4.340 0.074 0.000 0.311 72 R C -0.766 175.616 176.300 0.138 0.000 0.807 72 R CA 0.504 56.693 56.100 0.148 0.000 1.161 72 R CB -0.195 30.098 30.300 -0.013 0.000 1.397 72 R HN 0.363 nan 8.270 nan 0.000 0.494 73 G N 1.865 110.799 108.800 0.222 0.000 2.136 73 G HA2 -0.274 3.730 3.960 0.074 0.000 0.242 73 G HA3 -0.274 3.730 3.960 0.074 0.000 0.242 73 G C 0.046 174.984 174.900 0.063 0.000 0.989 73 G CA 0.222 45.405 45.100 0.139 0.000 0.682 73 G HN 1.396 nan 8.290 nan 0.000 0.522 74 C N -2.363 117.012 119.300 0.125 0.000 3.173 74 C HA 1.037 5.541 4.460 0.074 0.000 0.310 74 C C 1.506 176.570 174.990 0.124 0.000 1.306 74 C CA 0.370 59.448 59.018 0.101 0.000 1.426 74 C CB 1.609 29.382 27.740 0.055 0.000 1.800 74 C HN 2.514 nan 8.230 nan 0.000 0.470 75 G N 2.428 111.282 108.800 0.090 0.000 2.552 75 G HA2 -0.225 3.780 3.960 0.074 0.000 0.265 75 G HA3 -0.225 3.780 3.960 0.074 0.000 0.265 75 G C 0.260 175.188 174.900 0.047 0.000 1.234 75 G CA 0.592 45.708 45.100 0.028 0.000 0.944 75 G HN 1.112 nan 8.290 nan 0.000 0.568 76 R N 0.571 121.035 120.500 -0.060 0.000 2.313 76 R HA 0.331 4.716 4.340 0.074 0.000 0.199 76 R C 1.376 177.878 176.300 0.336 0.000 0.958 76 R CA 0.719 56.830 56.100 0.019 0.000 1.047 76 R CB -0.033 30.041 30.300 -0.376 0.000 0.955 76 R HN 0.339 nan 8.270 nan 0.000 0.481 77 S N 1.382 117.255 115.700 0.287 0.000 2.509 77 S HA 0.024 4.539 4.470 0.074 0.000 0.287 77 S C 0.861 175.698 174.600 0.395 0.000 1.248 77 S CA -0.300 58.145 58.200 0.409 0.000 1.089 77 S CB 0.623 64.024 63.200 0.335 0.000 0.900 77 S HN 0.149 nan 8.310 nan 0.000 0.496 78 R N 4.728 125.504 120.500 0.458 0.000 2.326 78 R HA -0.114 4.271 4.340 0.074 0.000 0.216 78 R C -1.558 174.855 176.300 0.188 0.000 1.064 78 R CA 1.202 57.456 56.100 0.257 0.000 0.827 78 R CB -1.953 28.421 30.300 0.123 0.000 0.809 78 R HN 0.427 nan 8.270 nan 0.000 0.430 79 P HA -0.122 nan 4.420 nan 0.000 0.148 79 P C -0.697 176.683 177.300 0.133 0.000 0.993 79 P CA 0.561 63.693 63.100 0.053 0.000 1.195 79 P CB -0.984 30.619 31.700 -0.162 0.000 1.599 80 H N 3.227 122.326 119.070 0.049 0.000 3.107 80 H HA 0.052 4.652 4.556 0.075 0.000 0.301 80 H C 1.209 176.549 175.328 0.021 0.000 0.981 80 H CA 0.839 56.912 56.048 0.042 0.000 1.443 80 H CB 0.289 30.066 29.762 0.025 0.000 1.479 80 H HN 0.512 nan 8.280 nan 0.000 0.564 81 A N 3.883 126.435 122.820 -0.446 0.000 2.847 81 A HA -0.235 4.130 4.320 0.074 0.000 0.263 81 A C 0.885 178.369 177.584 -0.166 0.000 1.391 81 A CA 1.067 52.879 52.037 -0.375 0.000 0.866 81 A CB -1.977 16.740 19.000 -0.471 0.000 1.057 81 A HN 0.731 nan 8.150 nan 0.000 0.673 82 S N -0.479 115.188 115.700 -0.055 0.000 2.448 82 S HA 0.567 5.082 4.470 0.074 0.000 0.279 82 S C 0.685 175.282 174.600 -0.006 0.000 1.195 82 S CA -0.111 58.094 58.200 0.010 0.000 1.051 82 S CB -0.046 63.221 63.200 0.112 0.000 0.948 82 S HN 0.685 nan 8.310 nan 0.000 0.493 83 L N 3.533 124.677 121.223 -0.131 0.000 2.872 83 L HA 0.378 4.762 4.340 0.074 0.000 0.245 83 L C -0.297 176.453 176.870 -0.200 0.000 1.211 83 L CA -0.311 54.345 54.840 -0.305 0.000 1.013 83 L CB -0.031 41.613 42.059 -0.693 0.000 1.326 83 L HN 0.469 nan 8.230 nan 0.000 0.525 84 D N 1.065 121.446 120.400 -0.032 0.000 2.277 84 D HA 0.142 4.826 4.640 0.074 0.000 0.249 84 D C 0.375 176.697 176.300 0.038 0.000 1.134 84 D CA -0.052 53.956 54.000 0.013 0.000 0.863 84 D CB 0.734 41.565 40.800 0.052 0.000 1.143 84 D HN -0.031 nan 8.370 nan 0.000 0.458 85 N N 2.067 120.697 118.700 -0.116 0.000 2.716 85 N HA -0.244 4.541 4.740 0.074 0.000 0.250 85 N C -0.578 174.522 175.510 -0.684 0.000 1.033 85 N CA 0.396 53.196 53.050 -0.416 0.000 0.727 85 N CB -1.051 37.383 38.487 -0.089 0.000 0.950 85 N HN 0.384 nan 8.380 nan 0.000 0.541 86 N N 0.491 118.893 118.700 -0.495 0.000 2.818 86 N HA 0.130 4.914 4.740 0.074 0.000 0.301 86 N C -0.645 174.669 175.510 -0.326 0.000 1.821 86 N CA -0.037 52.822 53.050 -0.319 0.000 0.930 86 N CB 0.413 38.842 38.487 -0.096 0.000 1.263 86 N HN 0.358 nan 8.380 nan 0.000 0.487 87 T N -3.280 110.921 114.554 -0.588 0.000 2.940 87 T HA 0.319 4.714 4.350 0.074 0.000 0.288 87 T C 1.406 175.876 174.700 -0.385 0.000 1.045 87 T CA -0.334 61.142 62.100 -1.039 0.000 1.018 87 T CB 0.954 68.857 68.868 -1.608 0.000 1.151 87 T HN 0.011 nan 8.240 nan 0.000 0.529 88 T N 0.322 114.596 114.554 -0.467 0.000 2.649 88 T HA -0.157 4.237 4.350 0.074 0.000 0.268 88 T C 1.264 175.667 174.700 -0.494 0.000 1.036 88 T CA 2.219 64.134 62.100 -0.309 0.000 1.157 88 T CB -0.581 67.896 68.868 -0.652 0.000 0.861 88 T HN 0.767 nan 8.240 nan 0.000 0.445 89 W N 0.376 121.737 121.300 0.102 0.000 2.519 89 W HA 0.042 4.745 4.660 0.073 0.000 0.266 89 W C 2.504 179.045 176.519 0.038 0.000 1.253 89 W CA 0.049 57.434 57.345 0.066 0.000 1.274 89 W CB -0.308 29.155 29.460 0.005 0.000 1.114 89 W HN 0.432 nan 8.180 nan 0.000 0.596 90 H N 0.118 119.250 119.070 0.104 0.000 2.363 90 H HA -0.044 4.557 4.556 0.074 0.000 0.301 90 H C 2.239 177.627 175.328 0.100 0.000 1.074 90 H CA 1.353 57.448 56.048 0.079 0.000 1.354 90 H CB -0.395 29.358 29.762 -0.015 0.000 1.397 90 H HN 0.172 nan 8.280 nan 0.000 0.516 91 L N 0.429 121.794 121.223 0.237 0.000 2.083 91 L HA -0.158 4.227 4.340 0.074 0.000 0.209 91 L C 2.648 179.632 176.870 0.189 0.000 1.083 91 L CA 0.631 55.605 54.840 0.223 0.000 0.752 91 L CB -0.382 41.837 42.059 0.267 0.000 0.899 91 L HN 0.067 nan 8.230 nan 0.000 0.433 92 V N 0.165 120.203 119.914 0.206 0.000 2.469 92 V HA -0.311 3.854 4.120 0.074 0.000 0.251 92 V C 2.709 178.978 176.094 0.290 0.000 1.064 92 V CA 1.809 64.290 62.300 0.302 0.000 1.066 92 V CB -0.811 31.292 31.823 0.466 0.000 0.667 92 V HN 0.499 nan 8.190 nan 0.000 0.461 93 A N -0.284 122.673 122.820 0.227 0.000 1.929 93 A HA -0.194 4.171 4.320 0.074 0.000 0.216 93 A C 1.977 179.610 177.584 0.083 0.000 1.176 93 A CA 1.707 53.839 52.037 0.159 0.000 0.628 93 A CB -0.496 18.578 19.000 0.125 0.000 0.816 93 A HN 0.522 nan 8.150 nan 0.000 0.444 94 D N 0.215 120.660 120.400 0.075 0.000 2.178 94 D HA -0.094 4.591 4.640 0.074 0.000 0.202 94 D C 1.785 177.982 176.300 -0.171 0.000 0.974 94 D CA 0.972 54.974 54.000 0.003 0.000 0.841 94 D CB -0.310 40.538 40.800 0.080 0.000 0.953 94 D HN 0.552 nan 8.370 nan 0.000 0.478 95 I N 0.912 121.360 120.570 -0.203 0.000 2.394 95 I HA -0.168 4.046 4.170 0.074 0.000 0.251 95 I C 2.255 178.292 176.117 -0.134 0.000 1.136 95 I CA 0.835 61.909 61.300 -0.376 0.000 1.425 95 I CB -0.090 37.573 38.000 -0.563 0.000 1.079 95 I HN -0.103 nan 8.210 nan 0.000 0.425 96 E N 1.020 121.201 120.200 -0.032 0.000 2.072 96 E HA -0.134 4.260 4.350 0.074 0.000 0.190 96 E C 2.299 178.843 176.600 -0.093 0.000 0.982 96 E CA 0.900 57.276 56.400 -0.040 0.000 0.803 96 E CB -0.131 29.520 29.700 -0.082 0.000 0.755 96 E HN 0.437 nan 8.360 nan 0.000 0.453 97 R N 0.474 120.926 120.500 -0.079 0.000 2.080 97 R HA -0.093 4.292 4.340 0.074 0.000 0.236 97 R C 2.634 178.846 176.300 -0.147 0.000 1.137 97 R CA 1.177 57.226 56.100 -0.085 0.000 0.943 97 R CB -0.461 29.815 30.300 -0.040 0.000 0.846 97 R HN 0.133 nan 8.270 nan 0.000 0.431 98 L N 0.032 121.143 121.223 -0.187 0.000 2.127 98 L HA -0.200 4.184 4.340 0.074 0.000 0.211 98 L C 2.768 179.511 176.870 -0.211 0.000 1.089 98 L CA 1.216 55.898 54.840 -0.265 0.000 0.757 98 L CB -0.363 41.501 42.059 -0.325 0.000 0.899 98 L HN 0.220 nan 8.230 nan 0.000 0.434 99 R N 0.213 120.605 120.500 -0.180 0.000 2.055 99 R HA -0.160 4.225 4.340 0.074 0.000 0.228 99 R C 2.219 178.288 176.300 -0.384 0.000 1.143 99 R CA 1.572 57.410 56.100 -0.437 0.000 0.945 99 R CB -0.088 29.977 30.300 -0.391 0.000 0.841 99 R HN 0.271 nan 8.270 nan 0.000 0.429 100 E N 0.378 120.423 120.200 -0.258 0.000 2.070 100 E HA -0.263 4.131 4.350 0.074 0.000 0.197 100 E C 1.958 178.443 176.600 -0.193 0.000 1.004 100 E CA 1.932 58.211 56.400 -0.202 0.000 0.805 100 E CB -0.119 29.497 29.700 -0.140 0.000 0.744 100 E HN 0.238 nan 8.360 nan 0.000 0.451 101 M N 0.294 119.775 119.600 -0.198 0.000 2.065 101 M HA -0.220 4.304 4.480 0.074 0.000 0.259 101 M C 2.271 178.425 176.300 -0.244 0.000 1.071 101 M CA 2.138 57.316 55.300 -0.203 0.000 1.109 101 M CB -0.377 32.071 32.600 -0.253 0.000 1.313 101 M HN 0.201 nan 8.290 nan 0.000 0.408 102 A N -0.264 122.365 122.820 -0.319 0.000 2.084 102 A HA 0.005 4.370 4.320 0.074 0.000 0.221 102 A C 1.600 179.056 177.584 -0.213 0.000 1.161 102 A CA 1.724 53.589 52.037 -0.287 0.000 0.653 102 A CB -1.414 17.430 19.000 -0.260 0.000 0.802 102 A HN 1.046 nan 8.150 nan 0.000 0.457 103 G N -1.453 107.206 108.800 -0.235 0.000 2.212 103 G HA2 -0.018 3.986 3.960 0.074 0.000 0.255 103 G HA3 -0.018 3.986 3.960 0.074 0.000 0.255 103 G C 0.126 174.892 174.900 -0.225 0.000 1.062 103 G CA 0.483 45.469 45.100 -0.189 0.000 0.815 103 G HN 1.816 nan 8.290 nan 0.000 0.497 104 V N -3.240 116.451 119.914 -0.370 0.000 2.513 104 V HA 0.783 4.948 4.120 0.074 0.000 0.299 104 V C 0.933 176.764 176.094 -0.439 0.000 1.035 104 V CA -0.239 61.804 62.300 -0.429 0.000 0.889 104 V CB 2.093 33.500 31.823 -0.693 0.000 0.988 104 V HN 0.215 nan 8.190 nan 0.000 0.440 105 E N 2.351 122.376 120.200 -0.291 0.000 2.400 105 E HA 0.120 4.515 4.350 0.074 0.000 0.195 105 E C 0.257 176.725 176.600 -0.219 0.000 1.012 105 E CA 0.537 56.802 56.400 -0.226 0.000 0.875 105 E CB 0.542 30.163 29.700 -0.131 0.000 0.859 105 E HN 0.971 nan 8.360 nan 0.000 0.498 106 Q N -0.379 119.278 119.800 -0.237 0.000 2.503 106 Q HA 0.378 4.762 4.340 0.074 0.000 0.268 106 Q C -1.668 174.356 176.000 0.040 0.000 0.982 106 Q CA -1.111 54.628 55.803 -0.107 0.000 0.907 106 Q CB 0.732 29.473 28.738 0.004 0.000 1.467 106 Q HN 0.017 nan 8.270 nan 0.000 0.394 107 W N 1.084 122.430 121.300 0.077 0.000 3.066 107 W HA 0.636 5.341 4.660 0.075 0.000 0.330 107 W C -2.175 174.413 176.519 0.114 0.000 1.253 107 W CA -1.647 55.753 57.345 0.091 0.000 1.187 107 W CB 0.124 29.630 29.460 0.076 0.000 1.434 107 W HN 0.836 nan 8.180 nan 0.000 0.572 108 L N 2.306 123.735 121.223 0.344 0.000 2.410 108 L HA 0.481 4.866 4.340 0.074 0.000 0.273 108 L C -0.549 176.365 176.870 0.072 0.000 1.152 108 L CA -0.320 54.635 54.840 0.192 0.000 0.855 108 L CB 0.674 42.895 42.059 0.269 0.000 1.129 108 L HN 0.291 nan 8.230 nan 0.000 0.463 109 V N 6.830 126.787 119.914 0.073 0.000 2.294 109 V HA 0.198 4.362 4.120 0.074 0.000 0.272 109 V C -0.316 175.814 176.094 0.059 0.000 1.027 109 V CA -0.215 62.091 62.300 0.010 0.000 0.823 109 V CB 0.615 32.490 31.823 0.087 0.000 1.030 109 V HN 0.545 nan 8.190 nan 0.000 0.457 110 F N 4.261 124.173 119.950 -0.063 0.000 2.350 110 F HA 0.748 5.320 4.527 0.075 0.000 0.365 110 F C 0.639 176.263 175.800 -0.293 0.000 1.122 110 F CA -0.093 57.876 58.000 -0.051 0.000 1.139 110 F CB 0.843 39.963 39.000 0.201 0.000 1.220 110 F HN 0.520 nan 8.300 nan 0.000 0.499 111 G N 3.545 112.212 108.800 -0.221 0.000 2.753 111 G HA2 0.508 4.513 3.960 0.074 0.000 0.295 111 G HA3 0.508 4.513 3.960 0.074 0.000 0.295 111 G C -1.222 173.530 174.900 -0.247 0.000 1.437 111 G CA -0.571 44.354 45.100 -0.292 0.000 1.094 111 G HN 0.949 nan 8.290 nan 0.000 0.540 112 G N -0.032 108.654 108.800 -0.191 0.000 2.537 112 G HA2 0.676 4.681 3.960 0.074 0.000 0.323 112 G HA3 0.676 4.681 3.960 0.074 0.000 0.323 112 G C 0.614 175.521 174.900 0.011 0.000 1.207 112 G CA 0.721 45.759 45.100 -0.103 0.000 0.976 112 G HN 1.729 nan 8.290 nan 0.000 0.487 113 S N -1.241 114.495 115.700 0.061 0.000 4.050 113 S HA -0.304 4.211 4.470 0.074 0.000 0.602 113 S C 1.515 176.315 174.600 0.332 0.000 2.030 113 S CA 1.848 60.194 58.200 0.244 0.000 4.208 113 S CB -1.556 61.873 63.200 0.381 0.000 0.290 113 S HN 1.264 nan 8.310 nan 0.000 0.615 114 W N 2.365 123.825 121.300 0.266 0.000 2.331 114 W HA -0.110 4.592 4.660 0.071 0.000 0.291 114 W C 2.008 178.642 176.519 0.193 0.000 1.214 114 W CA 1.680 59.239 57.345 0.358 0.000 1.228 114 W CB -1.287 28.351 29.460 0.296 0.000 1.135 114 W HN 0.692 nan 8.180 nan 0.000 0.537 115 G N 0.530 109.274 108.800 -0.093 0.000 2.470 115 G HA2 -0.308 3.697 3.960 0.074 0.000 0.220 115 G HA3 -0.308 3.697 3.960 0.074 0.000 0.220 115 G C 1.672 176.411 174.900 -0.269 0.000 1.121 115 G CA 1.521 46.435 45.100 -0.310 0.000 0.766 115 G HN 0.422 nan 8.290 nan 0.000 0.553 116 S N 0.207 115.827 115.700 -0.133 0.000 2.371 116 S HA -0.102 4.413 4.470 0.074 0.000 0.224 116 S C 2.260 176.791 174.600 -0.115 0.000 1.029 116 S CA 1.843 59.998 58.200 -0.075 0.000 0.978 116 S CB -0.783 62.432 63.200 0.024 0.000 0.833 116 S HN 0.231 nan 8.310 nan 0.000 0.466 117 T N 3.402 117.856 114.554 -0.168 0.000 2.580 117 T HA -0.047 4.348 4.350 0.074 0.000 0.265 117 T C 1.725 176.164 174.700 -0.435 0.000 1.063 117 T CA 1.551 63.476 62.100 -0.290 0.000 1.170 117 T CB -0.767 67.851 68.868 -0.417 0.000 0.863 117 T HN 0.246 nan 8.240 nan 0.000 0.418 118 L N 0.613 121.376 121.223 -0.768 0.000 2.127 118 L HA -0.132 4.253 4.340 0.074 0.000 0.211 118 L C 2.831 179.591 176.870 -0.183 0.000 1.089 118 L CA 1.556 56.078 54.840 -0.529 0.000 0.757 118 L CB -0.860 40.843 42.059 -0.592 0.000 0.899 118 L HN 0.326 nan 8.230 nan 0.000 0.434 119 A N -0.004 122.723 122.820 -0.156 0.000 1.877 119 A HA -0.205 4.159 4.320 0.074 0.000 0.216 119 A C 2.172 179.807 177.584 0.085 0.000 1.186 119 A CA 1.374 53.415 52.037 0.007 0.000 0.620 119 A CB -0.561 18.421 19.000 -0.030 0.000 0.822 119 A HN 0.433 nan 8.150 nan 0.000 0.443 120 L N -0.876 120.358 121.223 0.019 0.000 2.005 120 L HA -0.176 4.209 4.340 0.074 0.000 0.207 120 L C 3.130 180.030 176.870 0.051 0.000 1.072 120 L CA 1.129 55.989 54.840 0.034 0.000 0.744 120 L CB -0.658 41.413 42.059 0.019 0.000 0.895 120 L HN 0.431 nan 8.230 nan 0.000 0.433 121 A N -0.768 122.073 122.820 0.036 0.000 1.978 121 A HA -0.294 4.071 4.320 0.074 0.000 0.220 121 A C 2.171 179.900 177.584 0.242 0.000 1.170 121 A CA 1.862 53.972 52.037 0.122 0.000 0.636 121 A CB -0.812 18.132 19.000 -0.093 0.000 0.810 121 A HN 0.549 nan 8.150 nan 0.000 0.448 122 Y N 0.070 120.414 120.300 0.074 0.000 2.269 122 Y HA 0.182 4.776 4.550 0.073 0.000 0.294 122 Y C 2.538 178.519 175.900 0.136 0.000 1.120 122 Y CA 0.815 59.004 58.100 0.148 0.000 1.159 122 Y CB -0.584 37.957 38.460 0.136 0.000 1.024 122 Y HN 0.264 nan 8.280 nan 0.000 0.532 123 A N 0.517 123.338 122.820 0.001 0.000 1.902 123 A HA -0.218 4.146 4.320 0.074 0.000 0.217 123 A C 1.993 179.490 177.584 -0.146 0.000 1.181 123 A CA 1.825 53.782 52.037 -0.133 0.000 0.623 123 A CB -0.735 18.263 19.000 -0.003 0.000 0.818 123 A HN 0.670 nan 8.150 nan 0.000 0.443 124 Q N -0.731 119.021 119.800 -0.081 0.000 2.515 124 Q HA -0.045 4.340 4.340 0.074 0.000 0.212 124 Q C 1.523 177.454 176.000 -0.116 0.000 0.970 124 Q CA 1.301 57.051 55.803 -0.088 0.000 0.941 124 Q CB -0.163 28.551 28.738 -0.041 0.000 0.998 124 Q HN 0.837 nan 8.270 nan 0.000 0.518 125 T N -3.709 110.729 114.554 -0.193 0.000 3.004 125 T HA 0.052 4.446 4.350 0.074 0.000 0.266 125 T C 0.330 174.619 174.700 -0.683 0.000 0.986 125 T CA -0.325 61.556 62.100 -0.364 0.000 0.902 125 T CB 0.472 69.154 68.868 -0.309 0.000 1.118 125 T HN 0.144 nan 8.240 nan 0.000 0.522 126 H N 1.020 119.970 119.070 -0.200 0.000 2.514 126 H HA 0.323 4.924 4.556 0.075 0.000 0.226 126 H C -2.618 172.562 175.328 -0.247 0.000 1.421 126 H CA -1.605 54.296 56.048 -0.245 0.000 1.394 126 H CB 1.353 30.892 29.762 -0.372 0.000 1.701 126 H HN 0.239 nan 8.280 nan 0.000 0.515 127 P HA -0.117 nan 4.420 nan 0.000 0.225 127 P C 0.881 178.212 177.300 0.053 0.000 1.148 127 P CA 1.099 64.193 63.100 -0.009 0.000 0.779 127 P CB 0.448 32.182 31.700 0.057 0.000 0.780 128 E N -1.420 118.803 120.200 0.038 0.000 2.478 128 E HA 0.033 4.428 4.350 0.074 0.000 0.194 128 E C 1.451 178.071 176.600 0.033 0.000 1.045 128 E CA 0.379 56.805 56.400 0.043 0.000 0.868 128 E CB -0.386 29.326 29.700 0.021 0.000 0.885 128 E HN 0.099 nan 8.360 nan 0.000 0.505 129 R N 0.636 121.153 120.500 0.029 0.000 2.334 129 R HA 0.242 4.626 4.340 0.074 0.000 0.216 129 R C 0.098 176.537 176.300 0.231 0.000 0.905 129 R CA -0.024 56.118 56.100 0.070 0.000 1.064 129 R CB 0.339 30.682 30.300 0.072 0.000 1.046 129 R HN 0.196 nan 8.270 nan 0.000 0.508 130 V N 1.321 121.341 119.914 0.177 0.000 2.459 130 V HA 0.247 4.411 4.120 0.074 0.000 0.295 130 V C 1.007 177.183 176.094 0.137 0.000 1.029 130 V CA -0.212 62.227 62.300 0.232 0.000 0.874 130 V CB 2.100 34.034 31.823 0.186 0.000 0.985 130 V HN 0.289 nan 8.190 nan 0.000 0.438 131 S N 4.476 120.257 115.700 0.134 0.000 2.421 131 S HA 0.330 4.844 4.470 0.074 0.000 0.224 131 S C 0.327 174.900 174.600 -0.045 0.000 1.035 131 S CA 0.180 58.415 58.200 0.058 0.000 0.953 131 S CB 0.024 63.268 63.200 0.073 0.000 0.810 131 S HN 0.840 nan 8.310 nan 0.000 0.497 132 E N -0.625 119.514 120.200 -0.102 0.000 2.437 132 E HA 0.648 5.043 4.350 0.074 0.000 0.280 132 E C -1.457 175.062 176.600 -0.135 0.000 1.044 132 E CA -0.510 55.711 56.400 -0.299 0.000 0.826 132 E CB 1.522 30.623 29.700 -0.999 0.000 1.358 132 E HN 0.178 nan 8.360 nan 0.000 0.459 133 M N 0.735 120.280 119.600 -0.091 0.000 2.446 133 M HA 0.592 5.117 4.480 0.074 0.000 0.294 133 M C -1.326 174.998 176.300 0.041 0.000 1.158 133 M CA -1.109 54.204 55.300 0.022 0.000 0.899 133 M CB 2.424 35.089 32.600 0.109 0.000 1.687 133 M HN 0.201 nan 8.290 nan 0.000 0.455 134 V N 4.228 124.119 119.914 -0.039 0.000 2.357 134 V HA 0.394 4.558 4.120 0.074 0.000 0.281 134 V C -0.622 175.267 176.094 -0.342 0.000 1.015 134 V CA -0.706 61.498 62.300 -0.159 0.000 0.827 134 V CB 1.134 32.796 31.823 -0.269 0.000 1.018 134 V HN 0.594 nan 8.190 nan 0.000 0.432 135 L N 3.983 125.084 121.223 -0.203 0.000 2.387 135 L HA 0.765 5.150 4.340 0.074 0.000 0.266 135 L C 0.223 176.988 176.870 -0.174 0.000 1.059 135 L CA -0.198 54.540 54.840 -0.170 0.000 0.801 135 L CB 1.070 43.100 42.059 -0.050 0.000 1.223 135 L HN 0.587 nan 8.230 nan 0.000 0.456 136 R N -0.062 120.357 120.500 -0.134 0.000 2.594 136 R HA 0.384 4.769 4.340 0.074 0.000 0.265 136 R C -0.442 175.783 176.300 -0.125 0.000 1.070 136 R CA 0.061 56.082 56.100 -0.133 0.000 0.909 136 R CB 1.809 32.006 30.300 -0.172 0.000 1.243 136 R HN 0.700 nan 8.270 nan 0.000 0.455 137 G N 5.229 113.872 108.800 -0.262 0.000 2.334 137 G HA2 -0.245 3.760 3.960 0.074 0.000 0.279 137 G HA3 -0.245 3.760 3.960 0.074 0.000 0.279 137 G C 0.422 175.370 174.900 0.080 0.000 0.918 137 G CA 0.173 45.031 45.100 -0.404 0.000 1.314 137 G HN 0.418 nan 8.290 nan 0.000 0.463 138 I N 0.185 120.946 120.570 0.318 0.000 2.845 138 I HA 0.166 4.381 4.170 0.074 0.000 0.296 138 I C 0.657 177.009 176.117 0.392 0.000 1.216 138 I CA 0.322 61.798 61.300 0.295 0.000 1.438 138 I CB 0.032 38.177 38.000 0.242 0.000 1.342 138 I HN 0.331 nan 8.210 nan 0.000 0.577 139 F N 5.680 125.714 119.950 0.140 0.000 2.745 139 F HA 0.197 4.764 4.527 0.068 0.000 0.343 139 F C 0.856 176.733 175.800 0.127 0.000 1.196 139 F CA -0.536 57.558 58.000 0.158 0.000 1.021 139 F CB 1.407 40.541 39.000 0.222 0.000 1.297 139 F HN 0.575 nan 8.300 nan 0.000 0.486 140 T N 2.127 116.621 114.554 -0.101 0.000 3.069 140 T HA 0.208 4.602 4.350 0.074 0.000 0.252 140 T C 0.841 175.395 174.700 -0.243 0.000 1.053 140 T CA 0.105 62.131 62.100 -0.123 0.000 0.964 140 T CB -0.046 68.811 68.868 -0.019 0.000 1.005 140 T HN 0.676 nan 8.240 nan 0.000 0.532 141 L N 0.694 121.566 121.223 -0.586 0.000 3.548 141 L HA -0.173 4.212 4.340 0.074 0.000 0.443 141 L C 0.197 176.977 176.870 -0.149 0.000 1.286 141 L CA -0.057 54.501 54.840 -0.469 0.000 0.863 141 L CB -1.051 40.878 42.059 -0.218 0.000 1.734 141 L HN 0.410 nan 8.230 nan 0.000 0.873 142 R N -0.045 120.401 120.500 -0.090 0.000 2.532 142 R HA 0.217 4.601 4.340 0.074 0.000 0.272 142 R C 1.213 177.537 176.300 0.041 0.000 1.032 142 R CA -0.563 55.535 56.100 -0.002 0.000 1.089 142 R CB 0.865 31.175 30.300 0.017 0.000 1.098 142 R HN 0.101 nan 8.270 nan 0.000 0.526 143 K N 1.321 121.756 120.400 0.058 0.000 2.152 143 K HA -0.236 4.128 4.320 0.074 0.000 0.206 143 K C 1.772 178.455 176.600 0.138 0.000 1.048 143 K CA 1.860 58.202 56.287 0.091 0.000 0.933 143 K CB 0.206 32.745 32.500 0.065 0.000 0.721 143 K HN 0.575 nan 8.250 nan 0.000 0.447 144 Q N -0.182 119.686 119.800 0.114 0.000 2.224 144 Q HA -0.140 4.245 4.340 0.074 0.000 0.203 144 Q C 1.530 177.686 176.000 0.259 0.000 0.970 144 Q CA 0.867 56.761 55.803 0.153 0.000 0.865 144 Q CB -0.065 28.729 28.738 0.094 0.000 0.922 144 Q HN 0.224 nan 8.270 nan 0.000 0.445 145 R N 0.575 121.212 120.500 0.229 0.000 2.140 145 R HA 0.131 4.516 4.340 0.074 0.000 0.213 145 R C 2.271 178.805 176.300 0.390 0.000 1.059 145 R CA 0.627 56.913 56.100 0.310 0.000 1.000 145 R CB -0.170 30.281 30.300 0.251 0.000 0.910 145 R HN 0.288 nan 8.270 nan 0.000 0.455 146 L N -0.165 121.243 121.223 0.308 0.000 2.156 146 L HA -0.081 4.304 4.340 0.074 0.000 0.208 146 L C 2.518 179.614 176.870 0.377 0.000 1.095 146 L CA 1.228 56.264 54.840 0.327 0.000 0.770 146 L CB -0.528 41.656 42.059 0.208 0.000 0.914 146 L HN 0.212 nan 8.230 nan 0.000 0.439 147 H N -0.546 118.668 119.070 0.240 0.000 2.423 147 H HA -0.238 4.357 4.556 0.065 0.000 0.297 147 H C 2.046 177.469 175.328 0.158 0.000 1.075 147 H CA 1.668 57.832 56.048 0.193 0.000 1.342 147 H CB -0.029 29.832 29.762 0.164 0.000 1.395 147 H HN 0.432 nan 8.280 nan 0.000 0.530 148 W N 0.136 121.526 121.300 0.148 0.000 2.379 148 W HA -0.247 4.431 4.660 0.031 0.000 0.307 148 W C 0.963 177.479 176.519 -0.004 0.000 1.200 148 W CA 1.221 58.604 57.345 0.063 0.000 1.297 148 W CB -0.715 28.804 29.460 0.099 0.000 1.140 148 W HN 0.276 nan 8.180 nan 0.000 0.507 149 Y N -0.123 119.974 120.300 -0.339 0.000 2.420 149 Y HA -0.066 4.524 4.550 0.067 0.000 0.292 149 Y C 1.146 176.532 175.900 -0.856 0.000 1.119 149 Y CA 1.157 58.858 58.100 -0.665 0.000 1.229 149 Y CB -0.791 37.299 38.460 -0.617 0.000 1.026 149 Y HN -0.084 nan 8.280 nan 0.000 0.554 150 Y N -1.310 118.918 120.300 -0.120 0.000 2.584 150 Y HA 0.258 4.852 4.550 0.073 0.000 0.254 150 Y C 1.664 177.539 175.900 -0.042 0.000 1.177 150 Y CA -0.026 57.993 58.100 -0.134 0.000 1.216 150 Y CB 0.495 38.964 38.460 0.015 0.000 1.172 150 Y HN 0.085 nan 8.280 nan 0.000 0.529 151 Q N -0.474 119.165 119.800 -0.268 0.000 2.299 151 Q HA 0.167 4.552 4.340 0.074 0.000 0.170 151 Q C -1.160 174.548 176.000 -0.486 0.000 0.664 151 Q CA 0.623 56.284 55.803 -0.237 0.000 0.895 151 Q CB 0.951 29.516 28.738 -0.288 0.000 1.203 151 Q HN 0.055 nan 8.270 nan 0.000 0.382 152 D N -0.414 119.539 120.400 -0.745 0.000 2.365 152 D HA 0.576 5.260 4.640 0.074 0.000 0.235 152 D C -0.094 175.988 176.300 -0.363 0.000 1.368 152 D CA 0.670 54.378 54.000 -0.487 0.000 1.001 152 D CB 0.920 41.584 40.800 -0.227 0.000 1.364 152 D HN 0.376 nan 8.370 nan 0.000 0.577 153 G N 1.952 110.430 108.800 -0.538 0.000 3.118 153 G HA2 0.095 4.100 3.960 0.074 0.000 0.105 153 G HA3 0.095 4.100 3.960 0.074 0.000 0.105 153 G C 1.116 175.252 174.900 -1.272 0.000 1.918 153 G CA 0.497 45.175 45.100 -0.703 0.000 1.038 153 G HN 0.581 nan 8.290 nan 0.000 0.293 154 A N 1.314 123.029 122.820 -1.842 0.000 2.024 154 A HA 0.100 4.465 4.320 0.074 0.000 0.220 154 A C 2.650 180.111 177.584 -0.205 0.000 1.164 154 A CA 3.238 54.777 52.037 -0.830 0.000 0.643 154 A CB -0.922 17.857 19.000 -0.367 0.000 0.806 154 A HN 1.480 nan 8.150 nan 0.000 0.451 155 S N 0.407 115.759 115.700 -0.579 0.000 2.359 155 S HA -0.286 4.228 4.470 0.074 0.000 0.222 155 S C 1.869 176.350 174.600 -0.198 0.000 1.038 155 S CA 1.593 59.444 58.200 -0.582 0.000 1.051 155 S CB -0.515 61.989 63.200 -1.160 0.000 0.944 155 S HN 0.476 nan 8.310 nan 0.000 0.433 156 R N 0.688 121.045 120.500 -0.239 0.000 2.261 156 R HA 0.107 4.491 4.340 0.074 0.000 0.236 156 R C 1.588 177.668 176.300 -0.367 0.000 1.141 156 R CA 1.339 57.290 56.100 -0.248 0.000 1.001 156 R CB -0.797 29.333 30.300 -0.284 0.000 0.866 156 R HN 0.604 nan 8.270 nan 0.000 0.468 157 F N -2.525 117.313 119.950 -0.187 0.000 2.619 157 F HA 0.191 4.755 4.527 0.063 0.000 0.293 157 F C 0.353 175.773 175.800 -0.633 0.000 1.119 157 F CA 0.312 58.081 58.000 -0.385 0.000 1.445 157 F CB 0.401 39.131 39.000 -0.450 0.000 1.119 157 F HN -0.157 nan 8.300 nan 0.000 0.573 158 F N 0.710 120.769 119.950 0.182 0.000 2.597 158 F HA 0.312 4.882 4.527 0.071 0.000 0.336 158 F C -1.688 174.246 175.800 0.224 0.000 1.432 158 F CA -1.962 56.153 58.000 0.192 0.000 1.120 158 F CB 0.173 39.302 39.000 0.215 0.000 1.253 158 F HN -0.230 nan 8.300 nan 0.000 0.546 159 P HA -0.223 nan 4.420 nan 0.000 0.217 159 P C 0.687 178.120 177.300 0.222 0.000 1.148 159 P CA 1.745 64.957 63.100 0.187 0.000 0.828 159 P CB 0.287 32.030 31.700 0.072 0.000 0.783 160 E N 0.178 120.506 120.200 0.213 0.000 2.285 160 E HA -0.072 4.323 4.350 0.074 0.000 0.194 160 E C 2.020 178.750 176.600 0.216 0.000 0.997 160 E CA 0.827 57.333 56.400 0.177 0.000 0.845 160 E CB -0.569 29.215 29.700 0.140 0.000 0.782 160 E HN 0.245 nan 8.360 nan 0.000 0.491 161 K N -0.151 120.452 120.400 0.338 0.000 2.211 161 K HA 0.028 4.392 4.320 0.074 0.000 0.201 161 K C 1.354 178.205 176.600 0.418 0.000 1.052 161 K CA 0.585 57.101 56.287 0.382 0.000 0.973 161 K CB -0.082 32.689 32.500 0.452 0.000 0.766 161 K HN 0.300 nan 8.250 nan 0.000 0.466 162 W N 1.790 123.181 121.300 0.152 0.000 2.584 162 W HA -0.072 4.640 4.660 0.087 0.000 0.264 162 W C 0.721 177.162 176.519 -0.131 0.000 1.264 162 W CA 0.821 58.047 57.345 -0.199 0.000 1.306 162 W CB 0.396 29.692 29.460 -0.273 0.000 1.110 162 W HN 0.140 nan 8.180 nan 0.000 0.606 163 E N 0.362 120.591 120.200 0.048 0.000 2.150 163 E HA -0.180 4.214 4.350 0.074 0.000 0.193 163 E C 2.033 178.572 176.600 -0.103 0.000 0.985 163 E CA 0.925 57.291 56.400 -0.056 0.000 0.814 163 E CB -0.110 29.604 29.700 0.023 0.000 0.752 163 E HN 0.351 nan 8.360 nan 0.000 0.466 164 R N 0.350 120.823 120.500 -0.046 0.000 2.090 164 R HA -0.053 4.332 4.340 0.074 0.000 0.228 164 R C 2.420 178.664 176.300 -0.092 0.000 1.110 164 R CA 0.708 56.789 56.100 -0.031 0.000 0.973 164 R CB -0.196 30.127 30.300 0.038 0.000 0.869 164 R HN -0.014 nan 8.270 nan 0.000 0.440 165 V N 1.282 121.065 119.914 -0.218 0.000 2.515 165 V HA -0.175 3.990 4.120 0.074 0.000 0.250 165 V C 2.018 177.894 176.094 -0.362 0.000 1.058 165 V CA 1.517 63.615 62.300 -0.337 0.000 1.064 165 V CB -0.268 31.080 31.823 -0.791 0.000 0.675 165 V HN 0.311 nan 8.190 nan 0.000 0.461 166 L N 0.227 121.150 121.223 -0.500 0.000 2.375 166 L HA -0.032 4.353 4.340 0.074 0.000 0.215 166 L C 2.677 179.433 176.870 -0.189 0.000 1.108 166 L CA 1.001 55.609 54.840 -0.387 0.000 0.830 166 L CB -0.600 41.181 42.059 -0.462 0.000 0.959 166 L HN 0.530 nan 8.230 nan 0.000 0.457 167 S N 1.821 117.437 115.700 -0.139 0.000 2.389 167 S HA -0.272 4.243 4.470 0.074 0.000 0.231 167 S C 1.760 176.313 174.600 -0.078 0.000 1.052 167 S CA 1.837 59.987 58.200 -0.083 0.000 1.053 167 S CB -1.009 62.160 63.200 -0.051 0.000 0.886 167 S HN 0.650 nan 8.310 nan 0.000 0.456 168 I N -0.857 119.661 120.570 -0.087 0.000 3.646 168 I HA 0.368 4.582 4.170 0.074 0.000 0.301 168 I C -0.088 175.950 176.117 -0.132 0.000 1.276 168 I CA -0.139 61.098 61.300 -0.105 0.000 1.254 168 I CB -0.431 37.492 38.000 -0.128 0.000 1.020 168 I HN 0.168 nan 8.210 nan 0.000 0.473 169 L N 1.686 122.836 121.223 -0.121 0.000 2.329 169 L HA 0.470 4.855 4.340 0.074 0.000 0.279 169 L C 0.592 177.417 176.870 -0.074 0.000 1.014 169 L CA -0.810 53.965 54.840 -0.110 0.000 0.814 169 L CB 1.824 43.821 42.059 -0.102 0.000 1.257 169 L HN 0.249 nan 8.230 nan 0.000 0.424 170 S N -0.325 115.338 115.700 -0.060 0.000 2.593 170 S HA 0.064 4.579 4.470 0.074 0.000 0.269 170 S C 0.465 175.047 174.600 -0.029 0.000 1.334 170 S CA -0.487 57.689 58.200 -0.041 0.000 1.015 170 S CB 1.099 64.279 63.200 -0.034 0.000 0.912 170 S HN 0.667 nan 8.310 nan 0.000 0.541 171 D N 0.910 121.299 120.400 -0.019 0.000 2.158 171 D HA -0.108 4.576 4.640 0.074 0.000 0.197 171 D C 1.218 177.519 176.300 0.001 0.000 0.995 171 D CA 1.688 55.683 54.000 -0.008 0.000 0.846 171 D CB -0.131 40.667 40.800 -0.003 0.000 0.941 171 D HN 0.593 nan 8.370 nan 0.000 0.456 172 D N 0.644 121.044 120.400 -0.000 0.000 2.097 172 D HA -0.125 4.559 4.640 0.074 0.000 0.195 172 D C 1.742 178.049 176.300 0.011 0.000 0.989 172 D CA 0.783 54.787 54.000 0.007 0.000 0.827 172 D CB -0.309 40.493 40.800 0.002 0.000 0.966 172 D HN 0.382 nan 8.370 nan 0.000 0.456 173 E N 0.435 120.634 120.200 -0.002 0.000 2.333 173 E HA -0.097 4.298 4.350 0.074 0.000 0.198 173 E C 1.944 178.554 176.600 0.016 0.000 1.007 173 E CA 0.325 56.724 56.400 -0.001 0.000 0.845 173 E CB 0.017 29.697 29.700 -0.034 0.000 0.766 173 E HN 0.245 nan 8.360 nan 0.000 0.507 174 R N 0.666 121.172 120.500 0.011 0.000 2.280 174 R HA -0.019 4.366 4.340 0.074 0.000 0.207 174 R C 1.506 177.846 176.300 0.068 0.000 1.043 174 R CA 0.617 56.729 56.100 0.021 0.000 1.006 174 R CB 0.061 30.360 30.300 -0.001 0.000 0.885 174 R HN 0.000 nan 8.270 nan 0.000 0.467 175 K N 0.154 120.596 120.400 0.069 0.000 2.487 175 K HA -0.008 4.357 4.320 0.074 0.000 0.192 175 K C -0.070 176.599 176.600 0.114 0.000 1.027 175 K CA 0.348 56.689 56.287 0.091 0.000 1.054 175 K CB 0.369 32.913 32.500 0.072 0.000 0.824 175 K HN -0.059 nan 8.250 nan 0.000 0.510 176 D N 0.100 120.572 120.400 0.120 0.000 2.881 176 D HA 0.017 4.702 4.640 0.074 0.000 0.238 176 D C 0.632 177.040 176.300 0.180 0.000 1.368 176 D CA -0.082 54.007 54.000 0.149 0.000 0.871 176 D CB 0.491 41.361 40.800 0.117 0.000 1.516 176 D HN -0.270 nan 8.370 nan 0.000 0.544 177 V N 2.042 122.094 119.914 0.231 0.000 2.282 177 V HA -0.252 3.913 4.120 0.074 0.000 0.249 177 V C 2.598 178.959 176.094 0.445 0.000 1.057 177 V CA 1.517 64.008 62.300 0.318 0.000 1.032 177 V CB -0.357 31.630 31.823 0.273 0.000 0.645 177 V HN 0.593 nan 8.190 nan 0.000 0.447 178 I N 0.323 121.132 120.570 0.399 0.000 2.208 178 I HA -0.277 3.938 4.170 0.074 0.000 0.245 178 I C 2.584 178.829 176.117 0.214 0.000 1.097 178 I CA 1.715 63.249 61.300 0.390 0.000 1.363 178 I CB -0.605 37.605 38.000 0.349 0.000 1.051 178 I HN 0.331 nan 8.210 nan 0.000 0.413 179 A N 0.556 123.475 122.820 0.166 0.000 1.930 179 A HA 0.066 4.431 4.320 0.074 0.000 0.215 179 A C 2.553 180.170 177.584 0.055 0.000 1.176 179 A CA 1.234 53.320 52.037 0.082 0.000 0.632 179 A CB -0.623 18.415 19.000 0.063 0.000 0.819 179 A HN 0.391 nan 8.150 nan 0.000 0.445 180 A N -1.364 121.506 122.820 0.083 0.000 1.933 180 A HA -0.119 4.246 4.320 0.074 0.000 0.218 180 A C 2.021 179.551 177.584 -0.090 0.000 1.175 180 A CA 1.556 53.589 52.037 -0.007 0.000 0.628 180 A CB -0.765 18.231 19.000 -0.007 0.000 0.814 180 A HN 0.583 nan 8.150 nan 0.000 0.444 181 Y N -1.040 119.221 120.300 -0.066 0.000 2.457 181 Y HA -0.010 4.584 4.550 0.074 0.000 0.292 181 Y C 2.552 178.288 175.900 -0.272 0.000 1.125 181 Y CA 1.156 59.136 58.100 -0.200 0.000 1.254 181 Y CB 0.022 38.283 38.460 -0.332 0.000 1.012 181 Y HN 0.179 nan 8.280 nan 0.000 0.555 182 R N 0.273 120.726 120.500 -0.078 0.000 2.115 182 R HA -0.117 4.267 4.340 0.074 0.000 0.226 182 R C 1.771 178.023 176.300 -0.080 0.000 1.100 182 R CA 0.887 56.929 56.100 -0.097 0.000 0.980 182 R CB 0.074 30.345 30.300 -0.048 0.000 0.875 182 R HN 0.363 nan 8.270 nan 0.000 0.445 183 Q N 0.566 120.319 119.800 -0.077 0.000 1.967 183 Q HA -0.144 4.241 4.340 0.074 0.000 0.202 183 Q C 2.199 178.142 176.000 -0.095 0.000 0.985 183 Q CA 1.561 57.319 55.803 -0.075 0.000 0.839 183 Q CB -0.392 28.300 28.738 -0.077 0.000 0.906 183 Q HN 0.290 nan 8.270 nan 0.000 0.423 184 R N 0.326 120.744 120.500 -0.136 0.000 2.096 184 R HA -0.113 4.272 4.340 0.074 0.000 0.240 184 R C 2.518 178.748 176.300 -0.116 0.000 1.139 184 R CA 1.257 57.271 56.100 -0.144 0.000 0.952 184 R CB -0.555 29.609 30.300 -0.226 0.000 0.854 184 R HN 0.204 nan 8.270 nan 0.000 0.436 185 L N 0.346 121.490 121.223 -0.131 0.000 2.191 185 L HA -0.105 4.280 4.340 0.074 0.000 0.212 185 L C 1.464 178.275 176.870 -0.100 0.000 1.103 185 L CA 1.301 56.066 54.840 -0.124 0.000 0.769 185 L CB -0.442 41.506 42.059 -0.185 0.000 0.908 185 L HN 0.356 nan 8.230 nan 0.000 0.438 186 T N -4.414 110.090 114.554 -0.084 0.000 3.256 186 T HA 0.210 4.605 4.350 0.074 0.000 0.249 186 T C 0.218 174.888 174.700 -0.051 0.000 0.975 186 T CA -0.392 61.671 62.100 -0.062 0.000 1.011 186 T CB 0.435 69.276 68.868 -0.044 0.000 1.127 186 T HN -0.002 nan 8.240 nan 0.000 0.543 187 S N 0.186 115.853 115.700 -0.055 0.000 2.586 187 S HA 0.650 5.164 4.470 0.074 0.000 0.274 187 S C 1.654 176.232 174.600 -0.036 0.000 1.281 187 S CA -0.159 58.014 58.200 -0.046 0.000 1.035 187 S CB 0.772 63.940 63.200 -0.053 0.000 0.962 187 S HN 0.615 nan 8.310 nan 0.000 0.512 188 A N 3.005 125.808 122.820 -0.029 0.000 1.933 188 A HA -0.003 4.361 4.320 0.074 0.000 0.218 188 A C 0.974 178.546 177.584 -0.021 0.000 1.175 188 A CA 1.068 53.092 52.037 -0.023 0.000 0.628 188 A CB -0.510 18.479 19.000 -0.019 0.000 0.814 188 A HN 0.817 nan 8.150 nan 0.000 0.444 189 D N -0.268 120.118 120.400 -0.024 0.000 2.371 189 D HA 0.155 4.840 4.640 0.074 0.000 0.256 189 D C -1.640 174.647 176.300 -0.021 0.000 1.193 189 D CA -1.777 52.211 54.000 -0.021 0.000 0.881 189 D CB 1.327 42.112 40.800 -0.024 0.000 1.143 189 D HN 0.159 nan 8.370 nan 0.000 0.473 190 P HA -0.014 nan 4.420 nan 0.000 0.252 190 P C 0.924 178.221 177.300 -0.004 0.000 1.218 190 P CA 0.234 63.329 63.100 -0.009 0.000 0.807 190 P CB 0.815 32.514 31.700 -0.001 0.000 1.072 191 Q N 0.059 119.856 119.800 -0.005 0.000 2.123 191 Q HA -0.019 4.366 4.340 0.074 0.000 0.199 191 Q C 2.292 178.288 176.000 -0.007 0.000 0.966 191 Q CA 0.903 56.706 55.803 -0.001 0.000 0.845 191 Q CB -1.174 27.563 28.738 -0.002 0.000 0.907 191 Q HN 0.130 nan 8.270 nan 0.000 0.439 192 V N 2.001 121.903 119.914 -0.019 0.000 2.295 192 V HA -0.289 3.876 4.120 0.074 0.000 0.246 192 V C 2.420 178.491 176.094 -0.038 0.000 1.049 192 V CA 2.303 64.583 62.300 -0.034 0.000 1.024 192 V CB -0.705 31.091 31.823 -0.046 0.000 0.648 192 V HN 0.533 nan 8.190 nan 0.000 0.447 193 Q N -0.641 119.138 119.800 -0.034 0.000 2.488 193 Q HA -0.072 4.313 4.340 0.074 0.000 0.211 193 Q C 1.998 177.994 176.000 -0.007 0.000 0.967 193 Q CA 1.287 57.068 55.803 -0.036 0.000 0.926 193 Q CB -0.090 28.621 28.738 -0.046 0.000 0.992 193 Q HN 0.583 nan 8.270 nan 0.000 0.506 194 L N 0.108 121.338 121.223 0.011 0.000 2.357 194 L HA 0.040 4.424 4.340 0.074 0.000 0.211 194 L C 2.325 179.230 176.870 0.059 0.000 1.075 194 L CA 0.928 55.792 54.840 0.040 0.000 0.830 194 L CB -0.082 42.001 42.059 0.040 0.000 0.996 194 L HN 0.419 nan 8.230 nan 0.000 0.467 195 E N 0.366 120.589 120.200 0.038 0.000 2.077 195 E HA -0.238 4.156 4.350 0.074 0.000 0.193 195 E C 1.981 178.631 176.600 0.084 0.000 0.989 195 E CA 1.416 57.844 56.400 0.047 0.000 0.800 195 E CB 0.129 29.836 29.700 0.010 0.000 0.746 195 E HN 0.517 nan 8.360 nan 0.000 0.452 196 A N 1.201 124.057 122.820 0.060 0.000 1.897 196 A HA -0.001 4.364 4.320 0.074 0.000 0.215 196 A C 2.407 180.169 177.584 0.297 0.000 1.181 196 A CA 1.595 53.718 52.037 0.143 0.000 0.620 196 A CB -0.714 18.255 19.000 -0.052 0.000 0.821 196 A HN 0.403 nan 8.150 nan 0.000 0.443 197 A N 0.022 122.942 122.820 0.166 0.000 1.978 197 A HA -0.182 4.182 4.320 0.074 0.000 0.220 197 A C 2.072 179.809 177.584 0.255 0.000 1.170 197 A CA 1.863 54.005 52.037 0.175 0.000 0.636 197 A CB -0.408 18.646 19.000 0.090 0.000 0.810 197 A HN 0.573 nan 8.150 nan 0.000 0.448 198 K N -0.462 120.074 120.400 0.225 0.000 2.167 198 K HA 0.119 4.483 4.320 0.074 0.000 0.203 198 K C 1.654 178.418 176.600 0.273 0.000 1.052 198 K CA 0.921 57.350 56.287 0.237 0.000 0.956 198 K CB -0.222 32.382 32.500 0.173 0.000 0.735 198 K HN 0.460 nan 8.250 nan 0.000 0.451 199 L N -1.101 120.300 121.223 0.296 0.000 2.179 199 L HA -0.077 4.308 4.340 0.074 0.000 0.208 199 L C 2.033 179.095 176.870 0.319 0.000 1.096 199 L CA 0.711 55.729 54.840 0.296 0.000 0.779 199 L CB -0.289 41.958 42.059 0.314 0.000 0.922 199 L HN 0.268 nan 8.230 nan 0.000 0.443 200 W N 0.639 122.005 121.300 0.110 0.000 2.409 200 W HA -0.089 4.616 4.660 0.075 0.000 0.299 200 W C 2.892 179.571 176.519 0.267 0.000 1.203 200 W CA 1.274 58.631 57.345 0.020 0.000 1.298 200 W CB -0.318 29.087 29.460 -0.093 0.000 1.127 200 W HN -0.025 nan 8.180 nan 0.000 0.528 201 S N -0.190 115.851 115.700 0.568 0.000 2.348 201 S HA -0.192 4.322 4.470 0.074 0.000 0.221 201 S C 1.928 176.819 174.600 0.485 0.000 1.033 201 S CA 1.621 60.237 58.200 0.693 0.000 1.010 201 S CB -0.924 62.678 63.200 0.671 0.000 0.891 201 S HN 0.011 nan 8.310 nan 0.000 0.442 202 V N 1.839 121.950 119.914 0.328 0.000 2.407 202 V HA -0.176 3.988 4.120 0.074 0.000 0.248 202 V C 1.917 178.030 176.094 0.031 0.000 1.055 202 V CA 1.570 63.956 62.300 0.144 0.000 1.049 202 V CB -0.641 31.278 31.823 0.161 0.000 0.662 202 V HN 0.730 nan 8.190 nan 0.000 0.455 203 W N 1.253 122.506 121.300 -0.078 0.000 2.317 203 W HA -0.296 4.405 4.660 0.068 0.000 0.318 203 W C 2.280 178.640 176.519 -0.267 0.000 1.227 203 W CA 2.349 59.583 57.345 -0.184 0.000 1.269 203 W CB -0.188 29.139 29.460 -0.221 0.000 1.155 203 W HN 0.415 nan 8.180 nan 0.000 0.484 204 E N -0.007 119.994 120.200 -0.332 0.000 2.007 204 E HA -0.138 4.256 4.350 0.074 0.000 0.194 204 E C 2.495 178.772 176.600 -0.539 0.000 0.999 204 E CA 2.000 58.199 56.400 -0.335 0.000 0.811 204 E CB -1.055 28.777 29.700 0.220 0.000 0.762 204 E HN 0.228 nan 8.360 nan 0.000 0.450 205 G N 0.274 108.476 108.800 -0.997 0.000 2.532 205 G HA2 -0.296 3.709 3.960 0.074 0.000 0.222 205 G HA3 -0.296 3.709 3.960 0.074 0.000 0.222 205 G C 1.204 175.646 174.900 -0.764 0.000 1.102 205 G CA 1.056 45.097 45.100 -1.765 0.000 0.742 205 G HN 0.370 nan 8.290 nan 0.000 0.577 206 E N -0.779 119.070 120.200 -0.586 0.000 2.452 206 E HA 0.015 4.409 4.350 0.074 0.000 0.197 206 E C 1.752 177.955 176.600 -0.661 0.000 1.022 206 E CA 0.897 57.005 56.400 -0.487 0.000 0.890 206 E CB 0.356 29.835 29.700 -0.368 0.000 0.918 206 E HN 0.537 nan 8.360 nan 0.000 0.496 207 T N -2.878 111.206 114.554 -0.783 0.000 3.231 207 T HA 0.192 4.587 4.350 0.074 0.000 0.292 207 T C 1.019 175.502 174.700 -0.362 0.000 1.001 207 T CA -0.293 61.288 62.100 -0.865 0.000 0.920 207 T CB 0.627 68.742 68.868 -1.256 0.000 1.140 207 T HN -0.093 nan 8.240 nan 0.000 0.525 208 V N 2.586 122.344 119.914 -0.260 0.000 3.650 208 V HA 0.296 4.461 4.120 0.074 0.000 0.271 208 V C 0.785 176.890 176.094 0.019 0.000 1.281 208 V CA 1.303 63.555 62.300 -0.080 0.000 1.120 208 V CB -0.042 31.776 31.823 -0.009 0.000 0.856 208 V HN 0.871 nan 8.190 nan 0.000 0.443 209 T N -3.745 110.789 114.554 -0.033 0.000 2.893 209 T HA 0.439 4.834 4.350 0.074 0.000 0.291 209 T C 0.461 175.178 174.700 0.029 0.000 1.028 209 T CA -0.393 61.709 62.100 0.003 0.000 0.995 209 T CB 2.277 71.134 68.868 -0.018 0.000 1.051 209 T HN -0.054 nan 8.240 nan 0.000 0.470 210 L N 1.916 123.163 121.223 0.040 0.000 1.943 210 L HA 0.257 4.642 4.340 0.074 0.000 0.215 210 L C 0.639 177.531 176.870 0.036 0.000 1.074 210 L CA 1.631 56.497 54.840 0.044 0.000 0.759 210 L CB -0.479 41.594 42.059 0.024 0.000 0.888 210 L HN 0.675 nan 8.230 nan 0.000 0.433 211 L N 0.730 121.960 121.223 0.013 0.000 2.357 211 L HA 0.329 4.714 4.340 0.074 0.000 0.273 211 L C -1.974 174.899 176.870 0.005 0.000 1.080 211 L CA -2.108 52.738 54.840 0.009 0.000 0.803 211 L CB 0.657 42.713 42.059 -0.005 0.000 1.174 211 L HN 0.136 nan 8.230 nan 0.000 0.443 212 P HA 0.081 nan 4.420 nan 0.000 0.271 212 P C -1.038 176.253 177.300 -0.015 0.000 1.216 212 P CA -0.236 62.859 63.100 -0.008 0.000 0.776 212 P CB 1.182 32.886 31.700 0.006 0.000 0.881 213 S N 2.075 117.760 115.700 -0.024 0.000 2.599 213 S HA 0.455 4.969 4.470 0.074 0.000 0.294 213 S C 0.955 175.548 174.600 -0.013 0.000 1.094 213 S CA -0.943 57.246 58.200 -0.017 0.000 0.931 213 S CB 2.318 65.508 63.200 -0.016 0.000 1.093 213 S HN 0.319 nan 8.310 nan 0.000 0.488 214 R N 0.593 121.089 120.500 -0.006 0.000 2.115 214 R HA 0.037 4.422 4.340 0.074 0.000 0.226 214 R C 1.183 177.489 176.300 0.010 0.000 1.100 214 R CA 1.273 57.373 56.100 0.000 0.000 0.980 214 R CB -0.255 30.045 30.300 -0.000 0.000 0.875 214 R HN 0.765 nan 8.270 nan 0.000 0.445 215 E N 0.537 120.746 120.200 0.014 0.000 2.533 215 E HA -0.097 4.298 4.350 0.074 0.000 0.203 215 E C 1.268 177.921 176.600 0.089 0.000 1.101 215 E CA 0.844 57.264 56.400 0.034 0.000 0.894 215 E CB 0.112 29.831 29.700 0.031 0.000 0.843 215 E HN 0.340 nan 8.360 nan 0.000 0.552 216 S N -0.231 115.503 115.700 0.058 0.000 2.496 216 S HA 0.066 4.581 4.470 0.074 0.000 0.224 216 S C 2.104 176.782 174.600 0.131 0.000 0.996 216 S CA 0.336 58.562 58.200 0.043 0.000 0.927 216 S CB 0.250 63.386 63.200 -0.106 0.000 0.774 216 S HN 0.291 nan 8.310 nan 0.000 0.524 217 A N 2.829 125.703 122.820 0.090 0.000 1.940 217 A HA -0.082 4.283 4.320 0.074 0.000 0.219 217 A C 2.476 180.126 177.584 0.111 0.000 1.176 217 A CA 1.957 54.046 52.037 0.087 0.000 0.631 217 A CB -1.416 17.610 19.000 0.043 0.000 0.814 217 A HN 0.836 nan 8.150 nan 0.000 0.446 218 S N -0.852 114.886 115.700 0.063 0.000 2.440 218 S HA -0.189 4.325 4.470 0.074 0.000 0.240 218 S C 1.451 175.955 174.600 -0.160 0.000 1.014 218 S CA 1.572 59.703 58.200 -0.115 0.000 0.980 218 S CB -0.841 62.172 63.200 -0.312 0.000 0.775 218 S HN 0.396 nan 8.310 nan 0.000 0.499 219 F N 2.050 121.934 119.950 -0.110 0.000 2.661 219 F HA 0.310 4.882 4.527 0.075 0.000 0.298 219 F C 2.456 178.416 175.800 0.267 0.000 1.137 219 F CA 0.209 58.297 58.000 0.146 0.000 1.454 219 F CB -0.698 38.407 39.000 0.176 0.000 1.103 219 F HN 0.396 nan 8.300 nan 0.000 0.577 220 G N -0.664 108.331 108.800 0.325 0.000 2.492 220 G HA2 -0.084 3.920 3.960 0.074 0.000 0.214 220 G HA3 -0.084 3.920 3.960 0.074 0.000 0.214 220 G C 0.387 175.414 174.900 0.211 0.000 1.147 220 G CA -0.277 44.971 45.100 0.246 0.000 0.809 220 G HN 0.244 nan 8.290 nan 0.000 0.533 221 E N 1.583 121.885 120.200 0.169 0.000 2.924 221 E HA -0.010 4.385 4.350 0.074 0.000 0.236 221 E C 0.645 177.353 176.600 0.181 0.000 1.028 221 E CA 0.064 56.543 56.400 0.131 0.000 0.952 221 E CB 0.381 30.118 29.700 0.062 0.000 0.918 221 E HN 0.406 nan 8.360 nan 0.000 0.536 222 D N 3.457 123.936 120.400 0.133 0.000 2.412 222 D HA -0.295 4.390 4.640 0.074 0.000 0.191 222 D C 1.101 177.488 176.300 0.146 0.000 1.019 222 D CA 1.990 56.064 54.000 0.124 0.000 0.866 222 D CB -0.031 40.819 40.800 0.083 0.000 0.966 222 D HN 0.475 nan 8.370 nan 0.000 0.459 223 D N -1.024 119.461 120.400 0.142 0.000 2.092 223 D HA -0.140 4.544 4.640 0.074 0.000 0.193 223 D C 1.737 178.199 176.300 0.270 0.000 0.994 223 D CA 0.620 54.734 54.000 0.190 0.000 0.828 223 D CB -0.541 40.301 40.800 0.069 0.000 0.963 223 D HN 0.237 nan 8.370 nan 0.000 0.450 224 F N 1.270 121.267 119.950 0.079 0.000 2.102 224 F HA -0.169 4.402 4.527 0.074 0.000 0.298 224 F C 2.132 177.988 175.800 0.093 0.000 1.105 224 F CA 1.865 59.883 58.000 0.030 0.000 1.239 224 F CB -0.214 38.721 39.000 -0.108 0.000 0.991 224 F HN -0.048 nan 8.300 nan 0.000 0.474 225 A N 0.631 123.528 122.820 0.130 0.000 2.019 225 A HA -0.108 4.257 4.320 0.074 0.000 0.219 225 A C 2.236 179.857 177.584 0.062 0.000 1.164 225 A CA 1.392 53.502 52.037 0.122 0.000 0.644 225 A CB -0.944 18.206 19.000 0.249 0.000 0.805 225 A HN 0.535 nan 8.150 nan 0.000 0.449 226 L N -0.882 120.371 121.223 0.051 0.000 2.068 226 L HA -0.033 4.351 4.340 0.074 0.000 0.204 226 L C 2.781 179.589 176.870 -0.103 0.000 1.076 226 L CA 1.961 56.806 54.840 0.007 0.000 0.753 226 L CB -1.181 40.918 42.059 0.067 0.000 0.910 226 L HN 0.414 nan 8.230 nan 0.000 0.439 227 A N -0.546 122.181 122.820 -0.155 0.000 1.855 227 A HA -0.269 4.095 4.320 0.074 0.000 0.215 227 A C 2.221 179.692 177.584 -0.189 0.000 1.191 227 A CA 1.461 53.347 52.037 -0.251 0.000 0.613 227 A CB -1.112 17.745 19.000 -0.237 0.000 0.829 227 A HN 0.412 nan 8.150 nan 0.000 0.442 228 F N 0.792 120.463 119.950 -0.466 0.000 2.027 228 F HA -0.254 4.319 4.527 0.075 0.000 0.297 228 F C 2.682 178.338 175.800 -0.241 0.000 1.129 228 F CA 1.883 59.601 58.000 -0.470 0.000 1.195 228 F CB -0.246 38.230 39.000 -0.873 0.000 0.960 228 F HN 0.281 nan 8.300 nan 0.000 0.485 229 A N 0.895 123.682 122.820 -0.055 0.000 1.908 229 A HA -0.269 4.096 4.320 0.074 0.000 0.218 229 A C 2.186 179.581 177.584 -0.316 0.000 1.181 229 A CA 2.100 54.077 52.037 -0.100 0.000 0.627 229 A CB -0.945 18.084 19.000 0.048 0.000 0.818 229 A HN 0.637 nan 8.150 nan 0.000 0.445 230 R N -0.556 119.793 120.500 -0.252 0.000 2.153 230 R HA 0.143 4.528 4.340 0.074 0.000 0.218 230 R C 1.702 177.862 176.300 -0.233 0.000 1.072 230 R CA 1.408 57.354 56.100 -0.257 0.000 0.990 230 R CB -0.452 29.730 30.300 -0.196 0.000 0.889 230 R HN 0.470 nan 8.270 nan 0.000 0.452 231 I N 1.176 121.591 120.570 -0.259 0.000 2.333 231 I HA -0.112 4.102 4.170 0.074 0.000 0.246 231 I C 2.213 178.112 176.117 -0.364 0.000 1.106 231 I CA 1.070 62.233 61.300 -0.228 0.000 1.411 231 I CB -0.183 37.652 38.000 -0.274 0.000 1.082 231 I HN 0.257 nan 8.210 nan 0.000 0.420 232 E N 0.885 120.734 120.200 -0.584 0.000 2.023 232 E HA -0.271 4.124 4.350 0.074 0.000 0.196 232 E C 1.880 177.854 176.600 -1.042 0.000 1.003 232 E CA 1.301 57.159 56.400 -0.903 0.000 0.809 232 E CB -0.281 28.970 29.700 -0.747 0.000 0.755 232 E HN 0.395 nan 8.360 nan 0.000 0.449 233 N N 0.418 118.657 118.700 -0.769 0.000 2.364 233 N HA -0.196 4.589 4.740 0.074 0.000 0.183 233 N C 1.764 177.126 175.510 -0.246 0.000 1.022 233 N CA 0.933 53.570 53.050 -0.688 0.000 0.883 233 N CB -0.100 37.779 38.487 -1.013 0.000 0.965 233 N HN 0.358 nan 8.380 nan 0.000 0.438 234 H N -0.837 118.095 119.070 -0.229 0.000 2.276 234 H HA -0.137 4.464 4.556 0.075 0.000 0.301 234 H C 1.318 176.755 175.328 0.181 0.000 1.073 234 H CA 1.451 57.513 56.048 0.024 0.000 1.311 234 H CB -0.021 29.782 29.762 0.068 0.000 1.379 234 H HN 0.189 nan 8.280 nan 0.000 0.494 235 Y N 0.131 120.328 120.300 -0.172 0.000 2.181 235 Y HA -0.217 4.377 4.550 0.072 0.000 0.288 235 Y C 2.550 178.529 175.900 0.132 0.000 1.146 235 Y CA 1.070 59.142 58.100 -0.048 0.000 1.164 235 Y CB -0.605 37.763 38.460 -0.153 0.000 0.982 235 Y HN 0.239 nan 8.280 nan 0.000 0.515 236 F N -0.720 119.323 119.950 0.155 0.000 2.134 236 F HA -0.175 4.401 4.527 0.082 0.000 0.299 236 F C 2.509 178.324 175.800 0.025 0.000 1.097 236 F CA 1.369 59.451 58.000 0.136 0.000 1.264 236 F CB -1.762 37.346 39.000 0.180 0.000 1.001 236 F HN -0.074 nan 8.300 nan 0.000 0.479 237 T N -1.351 113.294 114.554 0.153 0.000 2.803 237 T HA -0.210 4.184 4.350 0.074 0.000 0.269 237 T C 1.214 175.737 174.700 -0.295 0.000 1.052 237 T CA 1.670 63.742 62.100 -0.047 0.000 1.136 237 T CB -0.406 68.418 68.868 -0.074 0.000 0.864 237 T HN 0.304 nan 8.240 nan 0.000 0.467 238 H N 0.270 119.101 119.070 -0.400 0.000 2.529 238 H HA 0.353 4.954 4.556 0.075 0.000 0.277 238 H C 0.189 175.232 175.328 -0.475 0.000 1.004 238 H CA -0.367 55.270 56.048 -0.685 0.000 1.167 238 H CB 0.064 28.765 29.762 -1.769 0.000 1.445 238 H HN -0.048 nan 8.280 nan 0.000 0.554 239 L N 0.378 121.541 121.223 -0.101 0.000 3.597 239 L HA -0.203 4.182 4.340 0.074 0.000 0.440 239 L C 1.570 178.484 176.870 0.073 0.000 1.277 239 L CA 1.158 56.012 54.840 0.023 0.000 0.852 239 L CB -2.478 39.584 42.059 0.004 0.000 1.708 239 L HN 0.687 nan 8.230 nan 0.000 0.885 240 G N -1.212 107.681 108.800 0.156 0.000 2.205 240 G HA2 -0.382 3.623 3.960 0.074 0.000 0.269 240 G HA3 -0.382 3.623 3.960 0.074 0.000 0.269 240 G C 0.764 175.890 174.900 0.377 0.000 0.977 240 G CA 0.418 45.736 45.100 0.362 0.000 0.652 240 G HN 0.937 nan 8.290 nan 0.000 0.539 241 F N -2.995 117.030 119.950 0.126 0.000 2.926 241 F HA -0.157 4.417 4.527 0.077 0.000 0.288 241 F C 0.503 176.520 175.800 0.361 0.000 0.756 241 F CA 0.609 58.717 58.000 0.179 0.000 1.292 241 F CB -1.682 37.359 39.000 0.068 0.000 1.482 241 F HN 0.251 nan 8.300 nan 0.000 0.400 242 L N 0.784 122.235 121.223 0.380 0.000 2.289 242 L HA 0.368 4.753 4.340 0.074 0.000 0.285 242 L C 0.585 177.583 176.870 0.213 0.000 1.049 242 L CA -0.687 54.370 54.840 0.361 0.000 0.804 242 L CB 1.282 43.496 42.059 0.259 0.000 1.195 242 L HN 0.133 nan 8.230 nan 0.000 0.428 243 E N 2.103 122.404 120.200 0.169 0.000 2.079 243 E HA 0.519 4.914 4.350 0.074 0.000 0.252 243 E C -1.202 175.439 176.600 0.069 0.000 0.992 243 E CA 0.023 56.481 56.400 0.097 0.000 0.829 243 E CB 0.312 30.054 29.700 0.070 0.000 1.158 243 E HN 0.638 nan 8.360 nan 0.000 0.435 244 S N 2.539 118.279 115.700 0.067 0.000 2.902 244 S HA -0.085 4.430 4.470 0.074 0.000 0.291 244 S C -0.080 174.551 174.600 0.052 0.000 0.641 244 S CA -0.741 57.487 58.200 0.048 0.000 0.669 244 S CB 0.550 63.775 63.200 0.041 0.000 0.881 244 S HN 0.743 nan 8.310 nan 0.000 0.599 245 D N 1.907 122.331 120.400 0.039 0.000 2.158 245 D HA -0.163 4.522 4.640 0.074 0.000 0.197 245 D C 1.115 177.433 176.300 0.031 0.000 0.995 245 D CA 2.154 56.175 54.000 0.035 0.000 0.846 245 D CB 0.228 41.045 40.800 0.028 0.000 0.941 245 D HN 0.628 nan 8.370 nan 0.000 0.456 246 D N -0.715 119.702 120.400 0.028 0.000 2.501 246 D HA -0.018 4.666 4.640 0.074 0.000 0.226 246 D C 1.401 177.717 176.300 0.026 0.000 1.198 246 D CA -0.164 53.850 54.000 0.023 0.000 0.830 246 D CB -0.643 40.166 40.800 0.016 0.000 1.014 246 D HN 0.291 nan 8.370 nan 0.000 0.496 247 Q N 0.458 120.284 119.800 0.044 0.000 2.173 247 Q HA -0.174 4.211 4.340 0.074 0.000 0.208 247 Q C 1.662 177.689 176.000 0.045 0.000 0.989 247 Q CA 1.249 57.083 55.803 0.052 0.000 0.872 247 Q CB -0.008 28.788 28.738 0.097 0.000 0.909 247 Q HN 0.427 nan 8.270 nan 0.000 0.420 248 L N -0.074 121.177 121.223 0.047 0.000 2.156 248 L HA -0.152 4.233 4.340 0.074 0.000 0.208 248 L C 2.322 179.193 176.870 0.002 0.000 1.095 248 L CA 0.573 55.431 54.840 0.030 0.000 0.770 248 L CB -0.197 41.878 42.059 0.027 0.000 0.914 248 L HN 0.333 nan 8.230 nan 0.000 0.439 249 L N -0.733 120.492 121.223 0.004 0.000 2.102 249 L HA -0.089 4.296 4.340 0.074 0.000 0.202 249 L C 2.328 179.184 176.870 -0.025 0.000 1.076 249 L CA 0.693 55.530 54.840 -0.005 0.000 0.761 249 L CB -0.347 41.716 42.059 0.007 0.000 0.921 249 L HN 0.179 nan 8.230 nan 0.000 0.444 250 R N 0.473 120.964 120.500 -0.016 0.000 2.386 250 R HA -0.088 4.297 4.340 0.074 0.000 0.216 250 R C 0.162 176.440 176.300 -0.038 0.000 1.119 250 R CA 0.461 56.547 56.100 -0.023 0.000 1.158 250 R CB -0.237 30.057 30.300 -0.010 0.000 1.057 250 R HN 0.329 nan 8.270 nan 0.000 0.489 251 N N -2.127 116.540 118.700 -0.055 0.000 2.081 251 N HA 0.035 4.820 4.740 0.074 0.000 0.230 251 N C 0.738 176.168 175.510 -0.132 0.000 1.351 251 N CA -0.037 52.969 53.050 -0.074 0.000 0.840 251 N CB 0.882 39.342 38.487 -0.045 0.000 1.189 251 N HN -0.119 nan 8.380 nan 0.000 0.503 252 V N 2.085 121.897 119.914 -0.169 0.000 2.407 252 V HA -0.101 4.064 4.120 0.074 0.000 0.248 252 V C -0.775 175.098 176.094 -0.369 0.000 1.055 252 V CA 1.742 63.851 62.300 -0.318 0.000 1.049 252 V CB -1.118 30.527 31.823 -0.297 0.000 0.662 252 V HN 0.297 nan 8.190 nan 0.000 0.455 253 P HA -0.203 nan 4.420 nan 0.000 0.217 253 P C 1.652 178.866 177.300 -0.145 0.000 1.151 253 P CA 1.450 64.447 63.100 -0.171 0.000 0.849 253 P CB -0.129 31.511 31.700 -0.100 0.000 0.787 254 L N -0.747 120.392 121.223 -0.141 0.000 2.447 254 L HA -0.093 4.292 4.340 0.074 0.000 0.225 254 L C 2.297 179.113 176.870 -0.090 0.000 1.148 254 L CA 1.557 56.350 54.840 -0.079 0.000 0.808 254 L CB -0.919 41.085 42.059 -0.091 0.000 0.928 254 L HN 0.138 nan 8.230 nan 0.000 0.448 255 I N -7.204 113.169 120.570 -0.329 0.000 4.541 255 I HA 0.176 4.390 4.170 0.074 0.000 0.337 255 I C 1.853 177.533 176.117 -0.729 0.000 1.338 255 I CA -0.287 60.666 61.300 -0.577 0.000 1.244 255 I CB -0.049 37.641 38.000 -0.516 0.000 1.417 255 I HN -0.154 nan 8.210 nan 0.000 0.501 256 R N 2.432 122.547 120.500 -0.642 0.000 2.154 256 R HA -0.189 4.196 4.340 0.074 0.000 0.248 256 R C 1.984 178.319 176.300 0.059 0.000 1.155 256 R CA 2.084 57.871 56.100 -0.523 0.000 0.979 256 R CB -0.907 29.239 30.300 -0.257 0.000 0.869 256 R HN 0.735 nan 8.270 nan 0.000 0.452 257 H N -0.432 118.653 119.070 0.025 0.000 2.559 257 H HA 0.118 4.719 4.556 0.075 0.000 0.273 257 H C 0.479 175.895 175.328 0.147 0.000 1.000 257 H CA 0.131 56.233 56.048 0.089 0.000 1.195 257 H CB -0.278 29.499 29.762 0.026 0.000 1.368 257 H HN 0.081 nan 8.280 nan 0.000 0.592 258 I N 3.407 123.913 120.570 -0.107 0.000 2.325 258 I HA 0.208 4.423 4.170 0.074 0.000 0.291 258 I C -2.240 174.009 176.117 0.221 0.000 1.019 258 I CA -2.252 59.069 61.300 0.034 0.000 1.302 258 I CB 1.381 39.344 38.000 -0.062 0.000 1.401 258 I HN -0.127 nan 8.210 nan 0.000 0.485 259 P HA 0.109 nan 4.420 nan 0.000 0.264 259 P C -0.812 176.525 177.300 0.062 0.000 1.183 259 P CA 0.183 63.347 63.100 0.106 0.000 0.763 259 P CB 0.663 32.390 31.700 0.045 0.000 0.807 260 A N 2.537 125.395 122.820 0.064 0.000 2.606 260 A HA 0.711 5.075 4.320 0.074 0.000 0.293 260 A C -1.466 176.096 177.584 -0.037 0.000 1.082 260 A CA -0.508 51.493 52.037 -0.060 0.000 0.685 260 A CB 1.385 20.032 19.000 -0.588 0.000 1.284 260 A HN 0.280 nan 8.150 nan 0.000 0.408 261 V N 1.262 121.176 119.914 -0.000 0.000 2.760 261 V HA 0.534 4.699 4.120 0.074 0.000 0.309 261 V C -0.894 175.154 176.094 -0.078 0.000 1.077 261 V CA -0.209 62.071 62.300 -0.034 0.000 0.910 261 V CB 1.821 33.628 31.823 -0.026 0.000 1.008 261 V HN 0.717 nan 8.190 nan 0.000 0.424 262 I N 4.304 124.845 120.570 -0.048 0.000 2.411 262 I HA 0.476 4.690 4.170 0.074 0.000 0.284 262 I C -0.710 175.438 176.117 0.052 0.000 1.012 262 I CA -0.682 60.597 61.300 -0.036 0.000 1.119 262 I CB 1.916 39.870 38.000 -0.076 0.000 1.261 262 I HN 0.276 nan 8.210 nan 0.000 0.448 263 V N 5.845 125.771 119.914 0.020 0.000 2.483 263 V HA 0.510 4.675 4.120 0.074 0.000 0.295 263 V C -0.363 175.775 176.094 0.073 0.000 1.035 263 V CA -0.476 61.846 62.300 0.037 0.000 0.896 263 V CB 1.529 33.325 31.823 -0.046 0.000 0.986 263 V HN 0.612 nan 8.190 nan 0.000 0.447 264 H N 2.166 121.228 119.070 -0.013 0.000 3.029 264 H HA 0.428 5.028 4.556 0.073 0.000 0.358 264 H C -0.112 175.196 175.328 -0.035 0.000 1.129 264 H CA -0.153 55.881 56.048 -0.023 0.000 1.230 264 H CB 2.259 32.017 29.762 -0.008 0.000 1.827 264 H HN 0.816 nan 8.280 nan 0.000 0.530 265 G N 2.616 111.440 108.800 0.039 0.000 2.370 265 G HA2 0.163 4.168 3.960 0.074 0.000 0.272 265 G HA3 0.163 4.168 3.960 0.074 0.000 0.272 265 G C 0.975 175.918 174.900 0.072 0.000 1.208 265 G CA -0.366 44.761 45.100 0.045 0.000 0.856 265 G HN 0.645 nan 8.290 nan 0.000 0.500 266 R N 2.010 122.458 120.500 -0.087 0.000 2.096 266 R HA -0.170 4.215 4.340 0.074 0.000 0.240 266 R C 0.884 176.914 176.300 -0.450 0.000 1.139 266 R CA 1.707 57.601 56.100 -0.343 0.000 0.952 266 R CB -0.605 29.347 30.300 -0.579 0.000 0.854 266 R HN 0.673 nan 8.270 nan 0.000 0.436 267 Y N 0.496 120.781 120.300 -0.026 0.000 2.645 267 Y HA 0.197 4.790 4.550 0.071 0.000 0.307 267 Y C -0.133 175.747 175.900 -0.035 0.000 1.151 267 Y CA -0.672 57.390 58.100 -0.063 0.000 1.291 267 Y CB -0.043 38.381 38.460 -0.059 0.000 1.135 267 Y HN 0.071 nan 8.280 nan 0.000 0.523 268 D N 0.990 121.441 120.400 0.085 0.000 2.382 268 D HA -0.034 4.651 4.640 0.074 0.000 0.259 268 D C 0.959 177.286 176.300 0.045 0.000 1.224 268 D CA 0.396 54.447 54.000 0.084 0.000 0.894 268 D CB 0.886 41.725 40.800 0.065 0.000 1.127 268 D HN 0.224 nan 8.370 nan 0.000 0.487 269 M N 3.266 122.891 119.600 0.042 0.000 2.514 269 M HA 0.046 4.571 4.480 0.074 0.000 0.258 269 M C 1.776 178.008 176.300 -0.113 0.000 1.119 269 M CA 0.230 55.602 55.300 0.120 0.000 1.111 269 M CB -0.523 32.227 32.600 0.250 0.000 1.390 269 M HN 0.517 nan 8.290 nan 0.000 0.475 270 A N 0.025 122.506 122.820 -0.565 0.000 1.897 270 A HA -0.025 4.340 4.320 0.074 0.000 0.215 270 A C 0.926 178.080 177.584 -0.717 0.000 1.181 270 A CA 0.777 52.010 52.037 -1.340 0.000 0.620 270 A CB -0.221 17.868 19.000 -1.518 0.000 0.821 270 A HN 0.544 nan 8.150 nan 0.000 0.443 271 C N 0.255 119.392 119.300 -0.271 0.000 2.432 271 C HA 0.522 5.027 4.460 0.074 0.000 0.334 271 C C -0.270 174.759 174.990 0.065 0.000 1.155 271 C CA -1.297 57.718 59.018 -0.004 0.000 1.335 271 C CB 0.418 28.263 27.740 0.176 0.000 1.964 271 C HN 0.589 nan 8.230 nan 0.000 0.444 272 Q N 1.129 120.834 119.800 -0.158 0.000 2.474 272 Q HA 0.155 4.539 4.340 0.074 0.000 0.256 272 Q C 1.171 177.045 176.000 -0.210 0.000 1.048 272 Q CA -0.268 55.377 55.803 -0.264 0.000 0.922 272 Q CB 0.841 29.233 28.738 -0.577 0.000 1.288 272 Q HN 0.640 nan 8.270 nan 0.000 0.484 273 V N 1.246 120.966 119.914 -0.322 0.000 2.380 273 V HA -0.323 3.841 4.120 0.074 0.000 0.251 273 V C 2.217 178.108 176.094 -0.339 0.000 1.063 273 V CA 2.194 64.173 62.300 -0.536 0.000 1.055 273 V CB -0.666 30.948 31.823 -0.348 0.000 0.657 273 V HN 0.773 nan 8.190 nan 0.000 0.455 274 Q N 1.174 120.840 119.800 -0.225 0.000 2.242 274 Q HA -0.257 4.127 4.340 0.074 0.000 0.211 274 Q C 1.860 177.850 176.000 -0.017 0.000 0.992 274 Q CA 2.351 58.098 55.803 -0.093 0.000 0.889 274 Q CB -0.452 28.215 28.738 -0.119 0.000 0.913 274 Q HN 0.746 nan 8.270 nan 0.000 0.422 275 N N -0.641 118.023 118.700 -0.059 0.000 2.216 275 N HA -0.042 4.742 4.740 0.074 0.000 0.183 275 N C 1.420 176.937 175.510 0.012 0.000 1.017 275 N CA 1.345 54.405 53.050 0.017 0.000 0.861 275 N CB -0.619 37.926 38.487 0.097 0.000 0.986 275 N HN 0.381 nan 8.380 nan 0.000 0.428 276 A N -0.092 122.666 122.820 -0.104 0.000 1.930 276 A HA -0.099 4.266 4.320 0.074 0.000 0.217 276 A C 2.103 179.687 177.584 0.001 0.000 1.175 276 A CA 0.807 52.808 52.037 -0.060 0.000 0.627 276 A CB -0.911 17.948 19.000 -0.235 0.000 0.815 276 A HN 0.357 nan 8.150 nan 0.000 0.443 277 W N 0.998 122.204 121.300 -0.157 0.000 2.381 277 W HA -0.073 4.631 4.660 0.073 0.000 0.301 277 W C 1.624 178.108 176.519 -0.058 0.000 1.205 277 W CA 1.629 58.909 57.345 -0.109 0.000 1.285 277 W CB -0.137 29.247 29.460 -0.127 0.000 1.133 277 W HN 0.366 nan 8.180 nan 0.000 0.521 278 D N -0.243 120.213 120.400 0.094 0.000 2.104 278 D HA -0.203 4.482 4.640 0.074 0.000 0.194 278 D C 2.094 178.381 176.300 -0.022 0.000 0.994 278 D CA 1.541 55.559 54.000 0.030 0.000 0.830 278 D CB -0.874 39.960 40.800 0.057 0.000 0.959 278 D HN 0.107 nan 8.370 nan 0.000 0.452 279 L N 0.629 121.859 121.223 0.011 0.000 2.093 279 L HA -0.035 4.349 4.340 0.074 0.000 0.208 279 L C 2.068 178.967 176.870 0.048 0.000 1.085 279 L CA 1.627 56.505 54.840 0.063 0.000 0.755 279 L CB -0.641 41.490 42.059 0.120 0.000 0.904 279 L HN -0.029 nan 8.230 nan 0.000 0.435 280 A N -0.861 121.903 122.820 -0.092 0.000 1.930 280 A HA -0.211 4.153 4.320 0.074 0.000 0.217 280 A C 2.313 179.753 177.584 -0.240 0.000 1.175 280 A CA 1.617 53.542 52.037 -0.187 0.000 0.627 280 A CB -0.532 18.269 19.000 -0.331 0.000 0.815 280 A HN 0.362 nan 8.150 nan 0.000 0.443 281 K N -0.046 120.133 120.400 -0.368 0.000 2.280 281 K HA 0.017 4.382 4.320 0.074 0.000 0.202 281 K C 1.542 178.056 176.600 -0.144 0.000 1.047 281 K CA 1.347 57.420 56.287 -0.356 0.000 0.942 281 K CB -0.287 31.987 32.500 -0.376 0.000 0.739 281 K HN 0.401 nan 8.250 nan 0.000 0.457 282 A N -1.542 121.245 122.820 -0.056 0.000 2.197 282 A HA 0.087 4.452 4.320 0.074 0.000 0.210 282 A C 0.069 177.708 177.584 0.092 0.000 1.180 282 A CA -0.089 51.950 52.037 0.003 0.000 0.846 282 A CB -0.048 18.953 19.000 0.001 0.000 0.884 282 A HN 0.395 nan 8.150 nan 0.000 0.487 283 W N 1.957 123.192 121.300 -0.109 0.000 2.104 283 W HA 0.407 5.110 4.660 0.072 0.000 0.291 283 W C -2.530 173.930 176.519 -0.099 0.000 0.936 283 W CA -2.655 54.639 57.345 -0.085 0.000 1.856 283 W CB 1.202 30.618 29.460 -0.073 0.000 2.036 283 W HN 0.110 nan 8.180 nan 0.000 0.393 284 P HA -0.229 nan 4.420 nan 0.000 0.219 284 P C 1.126 178.420 177.300 -0.009 0.000 1.146 284 P CA 1.870 64.973 63.100 0.006 0.000 0.808 284 P CB 0.190 31.892 31.700 0.004 0.000 0.779 285 E N 0.165 120.422 120.200 0.096 0.000 2.418 285 E HA 0.042 4.436 4.350 0.074 0.000 0.197 285 E C 0.922 177.427 176.600 -0.158 0.000 1.026 285 E CA 0.169 56.587 56.400 0.031 0.000 0.862 285 E CB -0.682 29.113 29.700 0.158 0.000 0.799 285 E HN 0.132 nan 8.360 nan 0.000 0.518 286 A N 1.759 124.313 122.820 -0.443 0.000 2.354 286 A HA 0.205 4.570 4.320 0.074 0.000 0.269 286 A C -0.303 177.065 177.584 -0.361 0.000 1.109 286 A CA -0.482 51.174 52.037 -0.634 0.000 0.800 286 A CB 0.235 18.510 19.000 -1.209 0.000 1.045 286 A HN 0.091 nan 8.150 nan 0.000 0.489 287 E N 1.303 121.336 120.200 -0.279 0.000 2.044 287 E HA 0.308 4.703 4.350 0.074 0.000 0.282 287 E C -0.826 175.607 176.600 -0.278 0.000 1.031 287 E CA -0.474 55.774 56.400 -0.253 0.000 0.824 287 E CB 1.021 30.628 29.700 -0.154 0.000 1.076 287 E HN 0.490 nan 8.360 nan 0.000 0.395 288 L N 3.466 124.499 121.223 -0.317 0.000 2.326 288 L HA 0.272 4.657 4.340 0.074 0.000 0.278 288 L C -1.087 175.581 176.870 -0.337 0.000 1.092 288 L CA -0.307 54.397 54.840 -0.225 0.000 0.810 288 L CB 0.422 42.380 42.059 -0.169 0.000 1.153 288 L HN 0.487 nan 8.230 nan 0.000 0.439 289 H N 5.180 124.222 119.070 -0.047 0.000 3.092 289 H HA 0.444 5.044 4.556 0.074 0.000 0.308 289 H C -0.708 174.614 175.328 -0.009 0.000 1.047 289 H CA -0.307 55.718 56.048 -0.038 0.000 1.466 289 H CB 0.947 30.674 29.762 -0.058 0.000 1.597 289 H HN 0.537 nan 8.280 nan 0.000 0.512 290 I N 3.822 124.442 120.570 0.082 0.000 2.278 290 I HA 0.039 4.254 4.170 0.074 0.000 0.296 290 I C 0.186 176.320 176.117 0.028 0.000 1.121 290 I CA -0.538 60.794 61.300 0.053 0.000 1.267 290 I CB 0.557 38.560 38.000 0.006 0.000 1.447 290 I HN 0.335 nan 8.210 nan 0.000 0.509 291 V N 6.813 126.748 119.914 0.035 0.000 2.479 291 V HA 0.160 4.325 4.120 0.074 0.000 0.281 291 V C 0.373 176.459 176.094 -0.013 0.000 1.031 291 V CA -0.130 62.173 62.300 0.005 0.000 1.038 291 V CB 1.136 32.956 31.823 -0.005 0.000 0.981 291 V HN 0.635 nan 8.190 nan 0.000 0.478 292 E N 4.828 125.017 120.200 -0.019 0.000 2.373 292 E HA 0.537 4.932 4.350 0.074 0.000 0.263 292 E C 1.117 177.748 176.600 0.051 0.000 1.073 292 E CA 1.064 57.454 56.400 -0.016 0.000 0.894 292 E CB 0.947 30.641 29.700 -0.011 0.000 1.008 292 E HN 1.312 nan 8.360 nan 0.000 0.420 293 G N 1.179 110.074 108.800 0.159 0.000 2.203 293 G HA2 -0.142 3.863 3.960 0.074 0.000 0.263 293 G HA3 -0.142 3.863 3.960 0.074 0.000 0.263 293 G C 0.143 175.149 174.900 0.176 0.000 1.012 293 G CA 0.560 45.795 45.100 0.225 0.000 0.749 293 G HN 0.692 nan 8.290 nan 0.000 0.512 294 A N -1.651 121.275 122.820 0.177 0.000 2.437 294 A HA 1.030 5.395 4.320 0.074 0.000 0.292 294 A C 0.734 178.398 177.584 0.133 0.000 1.173 294 A CA 0.429 52.529 52.037 0.105 0.000 0.785 294 A CB 1.236 20.258 19.000 0.037 0.000 1.351 294 A HN 1.566 nan 8.150 nan 0.000 0.431 295 G N -1.574 107.273 108.800 0.079 0.000 2.940 295 G HA2 0.393 4.398 3.960 0.074 0.000 0.164 295 G HA3 0.393 4.398 3.960 0.074 0.000 0.164 295 G C 0.529 175.461 174.900 0.052 0.000 1.326 295 G CA 0.604 45.758 45.100 0.090 0.000 1.020 295 G HN 0.948 nan 8.290 nan 0.000 0.586 296 H N -0.500 118.542 119.070 -0.047 0.000 2.384 296 H HA 0.216 4.817 4.556 0.076 0.000 0.300 296 H C 1.591 176.898 175.328 -0.034 0.000 1.057 296 H CA 1.065 57.059 56.048 -0.089 0.000 1.370 296 H CB -0.242 29.457 29.762 -0.105 0.000 1.417 296 H HN 0.317 nan 8.280 nan 0.000 0.527 297 S N 0.164 115.882 115.700 0.030 0.000 2.546 297 S HA -0.097 4.418 4.470 0.074 0.000 0.290 297 S C 1.270 175.838 174.600 -0.053 0.000 1.290 297 S CA 0.160 58.372 58.200 0.020 0.000 1.069 297 S CB -0.189 63.048 63.200 0.062 0.000 0.846 297 S HN 0.577 nan 8.310 nan 0.000 0.495 298 Y N 3.815 124.095 120.300 -0.033 0.000 2.193 298 Y HA -0.177 4.417 4.550 0.073 0.000 0.285 298 Y C 1.718 177.634 175.900 0.027 0.000 1.166 298 Y CA 1.865 59.967 58.100 0.003 0.000 1.181 298 Y CB -0.544 37.974 38.460 0.097 0.000 0.976 298 Y HN 0.696 nan 8.280 nan 0.000 0.520 299 D N 0.291 120.033 120.400 -1.097 0.000 2.363 299 D HA -0.079 4.606 4.640 0.074 0.000 0.226 299 D C -0.129 175.949 176.300 -0.370 0.000 1.020 299 D CA 0.170 53.615 54.000 -0.924 0.000 0.892 299 D CB -0.610 39.579 40.800 -1.018 0.000 0.900 299 D HN 0.498 nan 8.370 nan 0.000 0.531 300 E N 1.094 121.158 120.200 -0.226 0.000 2.414 300 E HA 0.061 4.456 4.350 0.074 0.000 0.263 300 E C -1.593 174.948 176.600 -0.098 0.000 1.000 300 E CA -1.344 54.986 56.400 -0.116 0.000 0.914 300 E CB 1.255 30.915 29.700 -0.066 0.000 0.948 300 E HN -0.031 nan 8.360 nan 0.000 0.444 301 P HA -0.132 nan 4.420 nan 0.000 0.216 301 P C 0.988 178.288 177.300 0.001 0.000 1.150 301 P CA 1.521 64.596 63.100 -0.042 0.000 0.843 301 P CB 0.231 31.913 31.700 -0.031 0.000 0.787 302 G N -0.597 108.202 108.800 -0.003 0.000 2.403 302 G HA2 -0.148 3.856 3.960 0.074 0.000 0.216 302 G HA3 -0.148 3.856 3.960 0.074 0.000 0.216 302 G C 1.468 176.369 174.900 0.001 0.000 1.154 302 G CA 0.350 45.450 45.100 0.002 0.000 0.784 302 G HN 0.247 nan 8.290 nan 0.000 0.538 303 I N -0.099 120.463 120.570 -0.013 0.000 2.406 303 I HA -0.004 4.210 4.170 0.074 0.000 0.249 303 I C 2.474 178.599 176.117 0.013 0.000 1.122 303 I CA 0.167 61.457 61.300 -0.016 0.000 1.431 303 I CB -0.163 37.816 38.000 -0.036 0.000 1.087 303 I HN 0.098 nan 8.210 nan 0.000 0.424 304 L N 0.843 122.069 121.223 0.005 0.000 2.017 304 L HA -0.272 4.112 4.340 0.074 0.000 0.208 304 L C 2.569 179.461 176.870 0.037 0.000 1.073 304 L CA 2.085 56.938 54.840 0.022 0.000 0.745 304 L CB -0.972 41.056 42.059 -0.052 0.000 0.894 304 L HN 0.268 nan 8.230 nan 0.000 0.432 305 H N -1.407 117.623 119.070 -0.066 0.000 2.265 305 H HA -0.216 4.385 4.556 0.074 0.000 0.295 305 H C 2.099 177.368 175.328 -0.098 0.000 1.084 305 H CA 1.996 57.996 56.048 -0.079 0.000 1.261 305 H CB 0.224 29.941 29.762 -0.075 0.000 1.360 305 H HN 0.348 nan 8.280 nan 0.000 0.487 306 Q N -0.170 119.700 119.800 0.116 0.000 2.226 306 Q HA -0.108 4.276 4.340 0.074 0.000 0.204 306 Q C 2.309 178.258 176.000 -0.086 0.000 0.975 306 Q CA 0.633 56.389 55.803 -0.078 0.000 0.866 306 Q CB -0.090 28.511 28.738 -0.228 0.000 0.915 306 Q HN 0.418 nan 8.270 nan 0.000 0.440 307 L N -0.389 120.827 121.223 -0.012 0.000 2.131 307 L HA -0.037 4.347 4.340 0.074 0.000 0.206 307 L C 2.044 178.951 176.870 0.062 0.000 1.087 307 L CA 1.256 56.117 54.840 0.034 0.000 0.767 307 L CB -0.600 41.545 42.059 0.143 0.000 0.917 307 L HN 0.173 nan 8.230 nan 0.000 0.441 308 M N -1.352 118.256 119.600 0.012 0.000 2.200 308 M HA -0.102 4.423 4.480 0.074 0.000 0.265 308 M C 2.196 178.491 176.300 -0.007 0.000 1.066 308 M CA 1.256 56.537 55.300 -0.033 0.000 1.127 308 M CB -0.802 31.708 32.600 -0.149 0.000 1.379 308 M HN 0.087 nan 8.290 nan 0.000 0.420 309 I N 0.493 121.053 120.570 -0.017 0.000 2.202 309 I HA -0.176 4.038 4.170 0.074 0.000 0.242 309 I C 2.600 178.688 176.117 -0.049 0.000 1.091 309 I CA 1.403 62.694 61.300 -0.014 0.000 1.368 309 I CB -1.570 36.440 38.000 0.017 0.000 1.058 309 I HN 0.156 nan 8.210 nan 0.000 0.410 310 A N 0.297 123.059 122.820 -0.097 0.000 1.883 310 A HA -0.241 4.124 4.320 0.074 0.000 0.217 310 A C 2.432 180.008 177.584 -0.015 0.000 1.186 310 A CA 2.676 54.604 52.037 -0.180 0.000 0.624 310 A CB -1.206 17.696 19.000 -0.162 0.000 0.822 310 A HN 0.422 nan 8.150 nan 0.000 0.444 311 T N 0.191 114.838 114.554 0.155 0.000 2.652 311 T HA -0.156 4.239 4.350 0.074 0.000 0.267 311 T C 1.588 176.536 174.700 0.413 0.000 1.039 311 T CA 1.664 63.965 62.100 0.336 0.000 1.153 311 T CB -0.519 68.480 68.868 0.219 0.000 0.863 311 T HN 0.472 nan 8.240 nan 0.000 0.428 312 D N 0.371 120.935 120.400 0.274 0.000 2.149 312 D HA -0.068 4.616 4.640 0.074 0.000 0.198 312 D C 2.252 178.661 176.300 0.182 0.000 0.990 312 D CA 0.912 55.059 54.000 0.245 0.000 0.839 312 D CB -0.262 40.637 40.800 0.164 0.000 0.948 312 D HN 0.291 nan 8.370 nan 0.000 0.460 313 R N -0.547 120.017 120.500 0.106 0.000 2.062 313 R HA -0.085 4.300 4.340 0.074 0.000 0.229 313 R C 2.017 178.410 176.300 0.156 0.000 1.128 313 R CA 0.748 56.876 56.100 0.046 0.000 0.960 313 R CB -0.274 29.959 30.300 -0.111 0.000 0.855 313 R HN 0.056 nan 8.270 nan 0.000 0.432 314 F N 0.389 120.439 119.950 0.166 0.000 2.408 314 F HA -0.011 4.560 4.527 0.073 0.000 0.300 314 F C 2.006 177.913 175.800 0.178 0.000 1.090 314 F CA 0.740 58.851 58.000 0.186 0.000 1.427 314 F CB -0.374 38.770 39.000 0.241 0.000 1.070 314 F HN 0.187 nan 8.300 nan 0.000 0.549 315 A N -0.698 122.317 122.820 0.326 0.000 1.963 315 A HA 0.399 4.763 4.320 0.074 0.000 0.211 315 A C 1.872 179.477 177.584 0.034 0.000 1.380 315 A CA 0.643 52.700 52.037 0.034 0.000 0.690 315 A CB -1.039 17.813 19.000 -0.246 0.000 1.060 315 A HN 0.182 nan 8.150 nan 0.000 0.498 316 G N 1.567 110.410 108.800 0.071 0.000 3.343 316 G HA2 0.451 4.455 3.960 0.074 0.000 0.279 316 G HA3 0.451 4.455 3.960 0.074 0.000 0.279 316 G C 0.008 174.953 174.900 0.075 0.000 0.919 316 G CA -0.413 44.721 45.100 0.056 0.000 1.812 316 G HN 0.430 nan 8.290 nan 0.000 0.584 317 K N 0.000 120.451 120.400 0.085 0.000 2.780 317 K HA 0.000 4.365 4.320 0.074 0.000 0.191 317 K CA 0.000 56.343 56.287 0.093 0.000 0.838 317 K CB 0.000 32.578 32.500 0.131 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543