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 3io6_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.543 176.600 -0.096 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 2 I N 1.947 122.459 120.570 -0.097 0.000 3.426 2 I HA 0.020 4.187 4.170 -0.004 0.000 0.329 2 I C -0.379 175.685 176.117 -0.089 0.000 1.553 2 I CA -0.336 60.897 61.300 -0.112 0.000 1.019 2 I CB 0.515 38.428 38.000 -0.145 0.000 1.376 2 I HN 0.768 nan 8.210 nan 0.000 0.525 3 E N 1.104 121.263 120.200 -0.067 0.000 3.301 3 E HA -0.268 4.079 4.350 -0.004 0.000 0.171 3 E C -0.415 176.155 176.600 -0.050 0.000 2.011 3 E CA 0.523 56.893 56.400 -0.051 0.000 0.763 3 E CB -0.955 28.720 29.700 -0.042 0.000 1.050 3 E HN 0.535 nan 8.360 nan 0.000 0.342 4 E N 1.239 121.413 120.200 -0.043 0.000 2.220 4 E HA 0.255 4.603 4.350 -0.004 0.000 0.272 4 E C 0.978 177.561 176.600 -0.028 0.000 1.099 4 E CA 1.225 57.602 56.400 -0.037 0.000 0.907 4 E CB 0.291 29.971 29.700 -0.032 0.000 1.022 4 E HN 0.726 nan 8.360 nan 0.000 0.428 5 G N 5.123 113.905 108.800 -0.029 0.000 1.828 5 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.128 5 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.128 5 G C -0.463 174.422 174.900 -0.026 0.000 2.299 5 G CA -0.153 44.935 45.100 -0.019 0.000 1.389 5 G HN 0.551 nan 8.290 nan 0.000 0.437 6 K N 1.763 122.147 120.400 -0.026 0.000 2.451 6 K HA 0.493 4.810 4.320 -0.004 0.000 0.280 6 K C -0.453 176.110 176.600 -0.062 0.000 1.020 6 K CA -0.230 56.039 56.287 -0.031 0.000 1.008 6 K CB 1.180 33.670 32.500 -0.017 0.000 0.917 6 K HN 0.293 nan 8.250 nan 0.000 0.478 7 L N 4.638 125.810 121.223 -0.086 0.000 2.282 7 L HA 0.144 4.482 4.340 -0.004 0.000 0.287 7 L C -0.207 176.580 176.870 -0.138 0.000 1.075 7 L CA -0.794 53.953 54.840 -0.155 0.000 0.839 7 L CB 1.319 43.222 42.059 -0.260 0.000 1.219 7 L HN 0.539 nan 8.230 nan 0.000 0.434 8 V N 6.353 126.201 119.914 -0.109 0.000 2.461 8 V HA 0.427 4.544 4.120 -0.004 0.000 0.275 8 V C 0.056 176.114 176.094 -0.060 0.000 1.047 8 V CA -0.103 62.167 62.300 -0.049 0.000 0.955 8 V CB 1.088 32.896 31.823 -0.024 0.000 0.988 8 V HN 0.505 nan 8.190 nan 0.000 0.471 9 I N 6.830 127.438 120.570 0.064 0.000 2.509 9 I HA 0.428 4.596 4.170 -0.004 0.000 0.293 9 I C -1.192 175.193 176.117 0.446 0.000 1.020 9 I CA -0.491 60.900 61.300 0.151 0.000 1.088 9 I CB 1.968 40.040 38.000 0.120 0.000 1.267 9 I HN 0.583 nan 8.210 nan 0.000 0.430 10 W N 7.376 128.756 121.300 0.133 0.000 2.417 10 W HA 0.648 5.305 4.660 -0.004 0.000 0.315 10 W C -0.398 176.297 176.519 0.293 0.000 1.045 10 W CA -0.869 56.571 57.345 0.158 0.000 1.221 10 W CB 1.203 30.723 29.460 0.100 0.000 1.309 10 W HN 0.200 nan 8.180 nan 0.000 0.453 11 I N 3.201 124.029 120.570 0.429 0.000 2.934 11 I HA 0.381 4.548 4.170 -0.004 0.000 0.306 11 I C -0.018 176.290 176.117 0.318 0.000 1.110 11 I CA -0.915 60.624 61.300 0.400 0.000 1.019 11 I CB 1.676 39.799 38.000 0.206 0.000 1.227 11 I HN 0.194 nan 8.210 nan 0.000 0.434 12 N N 3.003 121.915 118.700 0.352 0.000 2.453 12 N HA 0.184 4.922 4.740 -0.004 0.000 0.253 12 N C 0.966 176.596 175.510 0.201 0.000 1.252 12 N CA 1.021 54.263 53.050 0.319 0.000 0.917 12 N CB 1.556 40.203 38.487 0.267 0.000 1.117 12 N HN 0.769 nan 8.380 nan 0.000 0.442 13 G N 1.165 110.071 108.800 0.177 0.000 2.476 13 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.218 13 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.218 13 G C 0.713 175.709 174.900 0.160 0.000 1.164 13 G CA 1.359 46.547 45.100 0.147 0.000 0.768 13 G HN 0.833 nan 8.290 nan 0.000 0.560 14 D N 0.099 120.558 120.400 0.097 0.000 2.363 14 D HA 0.040 4.678 4.640 -0.004 0.000 0.226 14 D C 0.861 177.172 176.300 0.018 0.000 1.020 14 D CA 0.355 54.383 54.000 0.047 0.000 0.892 14 D CB 0.085 40.893 40.800 0.014 0.000 0.900 14 D HN 0.108 nan 8.370 nan 0.000 0.531 15 K N 0.307 120.732 120.400 0.041 0.000 2.109 15 K HA 0.505 4.823 4.320 -0.004 0.000 0.243 15 K C 0.880 177.445 176.600 -0.058 0.000 1.006 15 K CA -0.731 55.553 56.287 -0.005 0.000 0.917 15 K CB 0.672 33.169 32.500 -0.004 0.000 1.081 15 K HN 0.036 nan 8.250 nan 0.000 0.468 16 G N 1.939 110.674 108.800 -0.107 0.000 2.916 16 G HA2 0.113 4.070 3.960 -0.004 0.000 0.280 16 G HA3 0.113 4.070 3.960 -0.004 0.000 0.280 16 G C 0.733 175.528 174.900 -0.175 0.000 0.758 16 G CA -0.206 44.776 45.100 -0.196 0.000 1.993 16 G HN 0.617 nan 8.290 nan 0.000 0.564 17 Y N 0.507 120.747 120.300 -0.100 0.000 2.314 17 Y HA -0.083 4.465 4.550 -0.004 0.000 0.293 17 Y C 2.076 177.962 175.900 -0.024 0.000 1.129 17 Y CA 1.044 59.099 58.100 -0.074 0.000 1.201 17 Y CB -0.535 37.871 38.460 -0.089 0.000 0.999 17 Y HN 0.381 nan 8.280 nan 0.000 0.541 18 N N 0.716 119.285 118.700 -0.219 0.000 2.244 18 N HA -0.056 4.681 4.740 -0.004 0.000 0.183 18 N C 2.061 177.559 175.510 -0.020 0.000 1.016 18 N CA 1.263 54.274 53.050 -0.064 0.000 0.866 18 N CB -0.503 37.882 38.487 -0.170 0.000 0.980 18 N HN 0.573 nan 8.380 nan 0.000 0.430 19 G N 0.319 109.082 108.800 -0.061 0.000 2.484 19 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.218 19 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.218 19 G C 1.396 176.313 174.900 0.028 0.000 1.130 19 G CA 0.155 45.244 45.100 -0.018 0.000 0.784 19 G HN 0.159 nan 8.290 nan 0.000 0.543 20 L N 0.946 122.194 121.223 0.042 0.000 2.127 20 L HA 0.381 4.718 4.340 -0.004 0.000 0.203 20 L C 2.973 179.954 176.870 0.185 0.000 1.080 20 L CA 1.823 56.724 54.840 0.102 0.000 0.768 20 L CB -0.483 41.603 42.059 0.045 0.000 0.924 20 L HN 0.157 nan 8.230 nan 0.000 0.444 21 A N -0.849 122.072 122.820 0.168 0.000 1.972 21 A HA -0.162 4.155 4.320 -0.004 0.000 0.219 21 A C 2.106 179.787 177.584 0.162 0.000 1.169 21 A CA 1.485 53.630 52.037 0.180 0.000 0.635 21 A CB -0.538 18.565 19.000 0.171 0.000 0.810 21 A HN 0.513 nan 8.150 nan 0.000 0.446 22 E N -0.003 120.269 120.200 0.121 0.000 2.160 22 E HA -0.133 4.215 4.350 -0.004 0.000 0.195 22 E C 2.142 178.812 176.600 0.116 0.000 0.991 22 E CA 1.498 57.955 56.400 0.096 0.000 0.810 22 E CB -0.373 29.361 29.700 0.057 0.000 0.742 22 E HN 0.511 nan 8.360 nan 0.000 0.466 23 V N 0.261 120.269 119.914 0.157 0.000 2.407 23 V HA -0.075 4.043 4.120 -0.004 0.000 0.245 23 V C 2.461 178.791 176.094 0.393 0.000 1.041 23 V CA 1.645 64.067 62.300 0.203 0.000 1.040 23 V CB -1.161 30.797 31.823 0.226 0.000 0.671 23 V HN 0.258 nan 8.190 nan 0.000 0.455 24 G N 0.101 109.148 108.800 0.410 0.000 2.479 24 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.220 24 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.220 24 G C 1.585 176.680 174.900 0.324 0.000 1.115 24 G CA 1.241 46.606 45.100 0.442 0.000 0.757 24 G HN 0.483 nan 8.290 nan 0.000 0.560 25 K N 0.657 121.193 120.400 0.227 0.000 2.076 25 K HA 0.069 4.387 4.320 -0.004 0.000 0.204 25 K C 2.269 178.942 176.600 0.122 0.000 1.051 25 K CA 1.099 57.476 56.287 0.149 0.000 0.949 25 K CB -0.112 32.452 32.500 0.106 0.000 0.726 25 K HN 0.154 nan 8.250 nan 0.000 0.443 26 K N -0.462 119.994 120.400 0.093 0.000 2.283 26 K HA 0.001 4.319 4.320 -0.004 0.000 0.202 26 K C 1.438 177.985 176.600 -0.089 0.000 1.048 26 K CA 1.176 57.462 56.287 -0.001 0.000 0.948 26 K CB -0.302 32.171 32.500 -0.046 0.000 0.742 26 K HN 0.120 nan 8.250 nan 0.000 0.458 27 F N 1.503 121.383 119.950 -0.117 0.000 2.113 27 F HA -0.071 4.454 4.527 -0.004 0.000 0.297 27 F C 1.997 177.738 175.800 -0.098 0.000 1.103 27 F CA 1.710 59.551 58.000 -0.265 0.000 1.248 27 F CB -0.284 38.558 39.000 -0.263 0.000 0.999 27 F HN 0.260 nan 8.300 nan 0.000 0.475 28 E N 1.390 121.693 120.200 0.172 0.000 2.482 28 E HA -0.164 4.184 4.350 -0.004 0.000 0.196 28 E C 1.551 178.195 176.600 0.074 0.000 1.047 28 E CA 0.810 57.277 56.400 0.111 0.000 0.869 28 E CB -0.457 29.305 29.700 0.105 0.000 0.836 28 E HN 0.532 nan 8.360 nan 0.000 0.520 29 K N 0.048 120.485 120.400 0.063 0.000 2.400 29 K HA 0.041 4.359 4.320 -0.004 0.000 0.194 29 K C 0.729 177.358 176.600 0.048 0.000 1.033 29 K CA 0.767 57.082 56.287 0.047 0.000 1.021 29 K CB 0.469 32.992 32.500 0.038 0.000 0.808 29 K HN -0.082 nan 8.250 nan 0.000 0.505 30 D N 0.837 121.270 120.400 0.055 0.000 2.652 30 D HA -0.048 4.590 4.640 -0.004 0.000 0.261 30 D C 1.426 177.770 176.300 0.072 0.000 1.024 30 D CA 1.888 55.933 54.000 0.074 0.000 0.958 30 D CB 0.210 41.089 40.800 0.132 0.000 1.113 30 D HN 0.392 nan 8.370 nan 0.000 0.471 31 T N -3.416 111.181 114.554 0.071 0.000 3.044 31 T HA 0.443 4.791 4.350 -0.004 0.000 0.260 31 T C 1.528 176.262 174.700 0.057 0.000 1.019 31 T CA 0.577 62.717 62.100 0.066 0.000 0.921 31 T CB 1.097 70.009 68.868 0.074 0.000 1.053 31 T HN 0.210 nan 8.240 nan 0.000 0.533 32 G N 1.762 110.598 108.800 0.060 0.000 2.217 32 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.246 32 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.246 32 G C -0.010 174.923 174.900 0.055 0.000 0.990 32 G CA -0.102 45.029 45.100 0.053 0.000 0.627 32 G HN 0.631 nan 8.290 nan 0.000 0.522 33 I N 2.131 122.739 120.570 0.063 0.000 2.452 33 I HA 0.215 4.382 4.170 -0.004 0.000 0.287 33 I C 0.865 177.017 176.117 0.058 0.000 1.079 33 I CA -0.326 61.005 61.300 0.051 0.000 1.387 33 I CB 0.815 38.841 38.000 0.043 0.000 1.404 33 I HN -0.127 nan 8.210 nan 0.000 0.522 34 K N 5.677 126.101 120.400 0.041 0.000 2.416 34 K HA 0.238 4.556 4.320 -0.004 0.000 0.283 34 K C -0.761 175.857 176.600 0.031 0.000 1.037 34 K CA -0.058 56.255 56.287 0.043 0.000 0.995 34 K CB 1.016 33.535 32.500 0.032 0.000 0.938 34 K HN 0.305 nan 8.250 nan 0.000 0.475 35 V N 3.371 123.317 119.914 0.052 0.000 2.448 35 V HA 0.244 4.361 4.120 -0.004 0.000 0.295 35 V C -0.093 176.031 176.094 0.050 0.000 1.025 35 V CA -0.789 61.530 62.300 0.032 0.000 0.859 35 V CB 1.857 33.728 31.823 0.081 0.000 0.988 35 V HN 0.680 nan 8.190 nan 0.000 0.431 36 T N 4.177 118.749 114.554 0.031 0.000 2.788 36 T HA 0.427 4.775 4.350 -0.004 0.000 0.296 36 T C -0.236 174.518 174.700 0.090 0.000 1.009 36 T CA -0.373 61.764 62.100 0.062 0.000 0.949 36 T CB 1.332 70.233 68.868 0.055 0.000 0.946 36 T HN 0.328 nan 8.240 nan 0.000 0.453 37 V N 4.493 124.479 119.914 0.119 0.000 2.320 37 V HA 0.258 4.376 4.120 -0.004 0.000 0.265 37 V C 0.461 176.638 176.094 0.139 0.000 1.048 37 V CA -0.534 61.861 62.300 0.157 0.000 0.865 37 V CB 0.283 32.218 31.823 0.187 0.000 1.043 37 V HN 0.813 nan 8.190 nan 0.000 0.474 38 E N 3.122 123.410 120.200 0.147 0.000 2.231 38 E HA 0.421 4.769 4.350 -0.004 0.000 0.277 38 E C -0.594 175.949 176.600 -0.094 0.000 0.999 38 E CA -0.640 55.753 56.400 -0.013 0.000 0.827 38 E CB 1.235 30.931 29.700 -0.007 0.000 1.101 38 E HN 0.926 nan 8.360 nan 0.000 0.393 39 H N 0.588 119.460 119.070 -0.329 0.000 2.439 39 H HA 0.351 4.905 4.556 -0.004 0.000 0.239 39 H C -2.503 172.597 175.328 -0.381 0.000 1.432 39 H CA -2.437 53.400 56.048 -0.352 0.000 1.373 39 H CB -0.211 29.272 29.762 -0.464 0.000 1.463 39 H HN 0.170 nan 8.280 nan 0.000 0.530 40 P HA 0.081 nan 4.420 nan 0.000 0.274 40 P C -0.348 176.742 177.300 -0.349 0.000 1.231 40 P CA -0.341 62.402 63.100 -0.595 0.000 0.790 40 P CB 1.369 32.436 31.700 -1.055 0.000 0.951 41 D N 2.140 122.388 120.400 -0.255 0.000 2.304 41 D HA 0.071 4.709 4.640 -0.004 0.000 0.250 41 D C 0.375 176.595 176.300 -0.133 0.000 1.107 41 D CA 0.049 53.968 54.000 -0.136 0.000 0.885 41 D CB 0.473 41.214 40.800 -0.097 0.000 1.192 41 D HN 0.189 nan 8.370 nan 0.000 0.436 42 K N 0.723 121.076 120.400 -0.080 0.000 3.096 42 K HA -0.191 4.126 4.320 -0.004 0.000 0.266 42 K C 1.120 177.638 176.600 -0.136 0.000 1.043 42 K CA 0.148 56.383 56.287 -0.086 0.000 0.758 42 K CB -1.847 30.616 32.500 -0.062 0.000 1.260 42 K HN 0.521 nan 8.250 nan 0.000 0.481 43 L N -0.758 120.355 121.223 -0.182 0.000 2.275 43 L HA -0.011 4.327 4.340 -0.004 0.000 0.215 43 L C 1.951 178.745 176.870 -0.126 0.000 1.119 43 L CA 1.764 56.513 54.840 -0.152 0.000 0.790 43 L CB -0.321 41.644 42.059 -0.157 0.000 0.919 43 L HN 0.328 nan 8.230 nan 0.000 0.443 44 E N -0.071 119.857 120.200 -0.454 0.000 2.472 44 E HA -0.185 4.162 4.350 -0.004 0.000 0.200 44 E C 1.034 177.563 176.600 -0.118 0.000 1.046 44 E CA 0.975 57.068 56.400 -0.512 0.000 0.871 44 E CB -0.177 28.845 29.700 -1.129 0.000 0.806 44 E HN 0.711 nan 8.360 nan 0.000 0.533 45 E N 0.302 120.457 120.200 -0.076 0.000 2.399 45 E HA 0.112 4.459 4.350 -0.004 0.000 0.205 45 E C 1.691 178.302 176.600 0.018 0.000 0.906 45 E CA 0.022 56.415 56.400 -0.012 0.000 0.998 45 E CB 0.275 29.955 29.700 -0.033 0.000 1.002 45 E HN 0.118 nan 8.360 nan 0.000 0.501 46 K N 0.473 120.903 120.400 0.049 0.000 2.137 46 K HA 0.022 4.340 4.320 -0.004 0.000 0.202 46 K C 1.978 178.673 176.600 0.157 0.000 1.052 46 K CA 0.239 56.590 56.287 0.107 0.000 0.961 46 K CB -0.292 32.285 32.500 0.129 0.000 0.741 46 K HN 0.070 nan 8.250 nan 0.000 0.452 47 F N 3.140 123.130 119.950 0.068 0.000 2.095 47 F HA -0.128 4.396 4.527 -0.004 0.000 0.298 47 F C -1.053 174.571 175.800 -0.294 0.000 1.104 47 F CA 1.224 59.140 58.000 -0.141 0.000 1.232 47 F CB -0.941 37.893 39.000 -0.275 0.000 0.987 47 F HN 0.022 nan 8.300 nan 0.000 0.475 48 P HA -0.119 nan 4.420 nan 0.000 0.228 48 P C 1.125 178.273 177.300 -0.253 0.000 1.151 48 P CA 1.110 64.050 63.100 -0.267 0.000 0.770 48 P CB -0.044 31.663 31.700 0.011 0.000 0.786 49 Q N -0.772 118.906 119.800 -0.202 0.000 2.107 49 Q HA -0.013 4.325 4.340 -0.004 0.000 0.195 49 Q C 2.211 178.086 176.000 -0.208 0.000 0.964 49 Q CA 1.410 57.119 55.803 -0.156 0.000 0.833 49 Q CB -1.124 27.566 28.738 -0.080 0.000 0.910 49 Q HN 0.250 nan 8.270 nan 0.000 0.465 50 V N -1.240 118.531 119.914 -0.238 0.000 2.488 50 V HA 0.087 4.204 4.120 -0.004 0.000 0.246 50 V C 2.249 178.114 176.094 -0.381 0.000 1.046 50 V CA 1.477 63.626 62.300 -0.252 0.000 1.053 50 V CB -1.334 30.376 31.823 -0.188 0.000 0.679 50 V HN 0.156 nan 8.190 nan 0.000 0.458 51 A N 0.916 123.359 122.820 -0.629 0.000 1.972 51 A HA 0.065 4.382 4.320 -0.004 0.000 0.219 51 A C 2.461 179.763 177.584 -0.470 0.000 1.169 51 A CA 2.159 53.755 52.037 -0.734 0.000 0.635 51 A CB -0.955 17.176 19.000 -1.449 0.000 0.810 51 A HN 0.908 nan 8.150 nan 0.000 0.446 52 A N -0.199 122.388 122.820 -0.389 0.000 1.933 52 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 52 A C 2.278 179.743 177.584 -0.198 0.000 1.175 52 A CA 2.280 54.166 52.037 -0.252 0.000 0.628 52 A CB -1.215 17.665 19.000 -0.200 0.000 0.814 52 A HN 0.810 nan 8.150 nan 0.000 0.444 53 T N -4.187 110.248 114.554 -0.198 0.000 3.129 53 T HA 0.397 4.745 4.350 -0.004 0.000 0.251 53 T C 1.224 175.830 174.700 -0.156 0.000 1.117 53 T CA 1.011 63.019 62.100 -0.153 0.000 1.034 53 T CB -0.100 68.689 68.868 -0.131 0.000 0.968 53 T HN 1.744 nan 8.240 nan 0.000 0.526 54 G N 0.881 109.564 108.800 -0.194 0.000 2.149 54 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.235 54 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.235 54 G C -0.376 174.411 174.900 -0.188 0.000 1.018 54 G CA 0.093 45.085 45.100 -0.181 0.000 0.728 54 G HN 0.579 nan 8.290 nan 0.000 0.508 55 D N -0.491 119.771 120.400 -0.231 0.000 2.658 55 D HA 0.697 5.335 4.640 -0.004 0.000 0.243 55 D C 1.047 177.147 176.300 -0.333 0.000 1.159 55 D CA 0.725 54.588 54.000 -0.228 0.000 1.084 55 D CB 0.933 41.627 40.800 -0.178 0.000 1.227 55 D HN 1.381 nan 8.370 nan 0.000 0.636 56 G N 0.406 108.991 108.800 -0.358 0.000 2.698 56 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.225 56 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.225 56 G C -2.777 171.745 174.900 -0.629 0.000 1.345 56 G CA -0.718 44.015 45.100 -0.611 0.000 0.871 56 G HN 0.393 nan 8.290 nan 0.000 0.540 57 P HA 0.296 nan 4.420 nan 0.000 0.274 57 P C 0.031 177.122 177.300 -0.349 0.000 1.256 57 P CA -0.093 62.592 63.100 -0.692 0.000 0.795 57 P CB 0.835 31.960 31.700 -0.957 0.000 1.038 58 D N -0.253 119.996 120.400 -0.253 0.000 2.149 58 D HA 0.082 4.720 4.640 -0.004 0.000 0.206 58 D C 0.693 176.888 176.300 -0.175 0.000 0.967 58 D CA 1.369 55.255 54.000 -0.189 0.000 0.848 58 D CB 0.261 40.953 40.800 -0.180 0.000 0.998 58 D HN 0.324 nan 8.370 nan 0.000 0.474 59 I N 1.061 121.519 120.570 -0.187 0.000 2.465 59 I HA 0.328 4.496 4.170 -0.004 0.000 0.291 59 I C -0.559 175.485 176.117 -0.121 0.000 1.014 59 I CA -0.710 60.480 61.300 -0.184 0.000 1.093 59 I CB 3.124 40.980 38.000 -0.240 0.000 1.267 59 I HN -0.182 nan 8.210 nan 0.000 0.431 60 I N 5.592 126.057 120.570 -0.175 0.000 2.406 60 I HA 0.450 4.618 4.170 -0.004 0.000 0.290 60 I C -1.452 174.718 176.117 0.088 0.000 0.999 60 I CA -0.463 60.812 61.300 -0.041 0.000 1.124 60 I CB 1.197 38.963 38.000 -0.391 0.000 1.289 60 I HN 0.362 nan 8.210 nan 0.000 0.441 61 F N 8.197 128.343 119.950 0.326 0.000 2.361 61 F HA 0.469 4.993 4.527 -0.004 0.000 0.364 61 F C -0.406 175.684 175.800 0.483 0.000 1.120 61 F CA -0.057 58.152 58.000 0.349 0.000 1.102 61 F CB 0.908 40.059 39.000 0.252 0.000 1.183 61 F HN 0.437 nan 8.300 nan 0.000 0.476 62 W N 2.260 123.727 121.300 0.279 0.000 3.059 62 W HA 0.613 5.271 4.660 -0.003 0.000 0.329 62 W C -1.307 175.117 176.519 -0.158 0.000 1.246 62 W CA -1.380 56.054 57.345 0.148 0.000 1.190 62 W CB 1.628 31.282 29.460 0.324 0.000 1.423 62 W HN 0.496 nan 8.180 nan 0.000 0.571 63 A N 1.632 124.173 122.820 -0.465 0.000 2.540 63 A HA 0.024 4.341 4.320 -0.004 0.000 0.239 63 A C 0.994 178.423 177.584 -0.259 0.000 1.061 63 A CA 1.183 53.035 52.037 -0.309 0.000 0.758 63 A CB -0.144 18.639 19.000 -0.363 0.000 0.991 63 A HN 0.831 nan 8.150 nan 0.000 0.502 64 H N 1.218 120.078 119.070 -0.351 0.000 2.387 64 H HA -0.193 4.361 4.556 -0.004 0.000 0.299 64 H C 1.305 176.570 175.328 -0.105 0.000 1.099 64 H CA 1.567 57.397 56.048 -0.364 0.000 1.315 64 H CB -0.175 29.468 29.762 -0.197 0.000 1.380 64 H HN 0.776 nan 8.280 nan 0.000 0.513 65 D N 0.666 120.489 120.400 -0.961 0.000 2.190 65 D HA -0.245 4.392 4.640 -0.004 0.000 0.200 65 D C 2.083 178.249 176.300 -0.224 0.000 0.992 65 D CA 1.285 54.928 54.000 -0.596 0.000 0.854 65 D CB -0.324 40.171 40.800 -0.507 0.000 0.936 65 D HN 0.333 nan 8.370 nan 0.000 0.462 66 R N -0.509 119.916 120.500 -0.125 0.000 2.240 66 R HA 0.045 4.383 4.340 -0.004 0.000 0.203 66 R C 1.728 177.767 176.300 -0.436 0.000 1.011 66 R CA 0.215 56.202 56.100 -0.189 0.000 1.007 66 R CB -0.640 29.646 30.300 -0.023 0.000 0.911 66 R HN 0.076 nan 8.270 nan 0.000 0.468 67 F N -0.663 119.047 119.950 -0.400 0.000 2.325 67 F HA 0.202 4.727 4.527 -0.004 0.000 0.299 67 F C 2.187 177.839 175.800 -0.248 0.000 1.090 67 F CA 0.934 58.767 58.000 -0.278 0.000 1.392 67 F CB -0.942 38.060 39.000 0.003 0.000 1.053 67 F HN 0.176 nan 8.300 nan 0.000 0.521 68 G N 0.053 108.826 108.800 -0.045 0.000 2.480 68 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 68 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 68 G C 2.120 176.757 174.900 -0.438 0.000 1.200 68 G CA 0.917 45.895 45.100 -0.203 0.000 0.782 68 G HN 0.471 nan 8.290 nan 0.000 0.554 69 G N -0.436 108.211 108.800 -0.255 0.000 2.450 69 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.220 69 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.220 69 G C 1.634 176.501 174.900 -0.056 0.000 1.130 69 G CA 1.154 46.153 45.100 -0.168 0.000 0.760 69 G HN 0.411 nan 8.290 nan 0.000 0.557 70 Y N 1.023 121.245 120.300 -0.130 0.000 2.163 70 Y HA 0.124 4.672 4.550 -0.004 0.000 0.288 70 Y C 3.080 178.873 175.900 -0.179 0.000 1.136 70 Y CA 0.043 58.077 58.100 -0.111 0.000 1.147 70 Y CB -1.186 37.190 38.460 -0.140 0.000 0.987 70 Y HN 0.248 nan 8.280 nan 0.000 0.509 71 A N -0.357 122.385 122.820 -0.130 0.000 2.067 71 A HA -0.159 4.159 4.320 -0.004 0.000 0.219 71 A C 2.135 179.543 177.584 -0.293 0.000 1.158 71 A CA 1.177 53.072 52.037 -0.238 0.000 0.661 71 A CB -0.434 18.356 19.000 -0.349 0.000 0.801 71 A HN 0.315 nan 8.150 nan 0.000 0.452 72 Q N -0.048 119.527 119.800 -0.375 0.000 2.230 72 Q HA -0.033 4.305 4.340 -0.004 0.000 0.202 72 Q C 1.736 177.700 176.000 -0.060 0.000 0.963 72 Q CA 1.543 57.241 55.803 -0.174 0.000 0.866 72 Q CB -0.168 28.492 28.738 -0.130 0.000 0.931 72 Q HN 0.616 nan 8.270 nan 0.000 0.452 73 S N -1.150 114.519 115.700 -0.053 0.000 2.575 73 S HA 0.192 4.660 4.470 -0.004 0.000 0.215 73 S C 1.029 175.601 174.600 -0.048 0.000 0.966 73 S CA 0.502 58.681 58.200 -0.036 0.000 0.911 73 S CB 0.583 63.767 63.200 -0.025 0.000 0.780 73 S HN 0.539 nan 8.310 nan 0.000 0.514 74 G N 1.662 110.436 108.800 -0.044 0.000 2.198 74 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.260 74 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.260 74 G C 0.509 175.373 174.900 -0.059 0.000 1.025 74 G CA 0.418 45.494 45.100 -0.041 0.000 0.769 74 G HN 0.520 nan 8.290 nan 0.000 0.507 75 L N -1.294 119.893 121.223 -0.059 0.000 2.341 75 L HA 0.339 4.677 4.340 -0.004 0.000 0.214 75 L C 1.427 178.277 176.870 -0.034 0.000 1.115 75 L CA 0.481 55.267 54.840 -0.089 0.000 0.820 75 L CB -0.049 41.939 42.059 -0.118 0.000 0.944 75 L HN 0.251 nan 8.230 nan 0.000 0.452 76 L N -0.208 120.999 121.223 -0.028 0.000 2.325 76 L HA 0.629 4.967 4.340 -0.004 0.000 0.278 76 L C 0.025 176.881 176.870 -0.023 0.000 1.023 76 L CA -0.577 54.238 54.840 -0.041 0.000 0.811 76 L CB 1.672 43.684 42.059 -0.078 0.000 1.249 76 L HN -0.130 nan 8.230 nan 0.000 0.431 77 A N 1.647 124.456 122.820 -0.019 0.000 2.306 77 A HA 0.318 4.635 4.320 -0.004 0.000 0.314 77 A C -0.159 177.430 177.584 0.009 0.000 1.164 77 A CA -0.497 51.537 52.037 -0.005 0.000 0.822 77 A CB 0.776 19.770 19.000 -0.009 0.000 1.130 77 A HN 0.776 nan 8.150 nan 0.000 0.496 78 E N 2.458 122.669 120.200 0.018 0.000 2.415 78 E HA 0.180 4.527 4.350 -0.004 0.000 0.260 78 E C 0.032 176.639 176.600 0.010 0.000 1.016 78 E CA -0.183 56.231 56.400 0.023 0.000 0.924 78 E CB 0.075 29.792 29.700 0.028 0.000 0.961 78 E HN 0.544 nan 8.360 nan 0.000 0.459 79 I N 1.653 122.213 120.570 -0.017 0.000 3.004 79 I HA 0.192 4.359 4.170 -0.004 0.000 0.287 79 I C 0.439 176.553 176.117 -0.005 0.000 1.144 79 I CA -0.370 60.902 61.300 -0.045 0.000 1.353 79 I CB 1.284 39.099 38.000 -0.308 0.000 1.417 79 I HN 0.310 nan 8.210 nan 0.000 0.602 80 T N 4.471 119.061 114.554 0.059 0.000 3.504 80 T HA 0.446 4.794 4.350 -0.004 0.000 0.286 80 T C -2.497 172.262 174.700 0.099 0.000 1.530 80 T CA -1.128 61.007 62.100 0.058 0.000 1.652 80 T CB -0.174 68.721 68.868 0.045 0.000 0.895 80 T HN 0.653 nan 8.240 nan 0.000 0.674 81 P HA 0.444 nan 4.420 nan 0.000 0.290 81 P C -0.550 176.803 177.300 0.088 0.000 1.275 81 P CA -0.486 62.718 63.100 0.173 0.000 0.841 81 P CB 1.128 33.094 31.700 0.444 0.000 1.042 82 D N 1.853 122.320 120.400 0.112 0.000 2.414 82 D HA 0.085 4.722 4.640 -0.004 0.000 0.251 82 D C 0.857 177.187 176.300 0.049 0.000 1.252 82 D CA -0.379 53.660 54.000 0.065 0.000 0.999 82 D CB 0.594 41.435 40.800 0.068 0.000 1.093 82 D HN -0.028 nan 8.370 nan 0.000 0.515 83 K N -0.207 120.199 120.400 0.010 0.000 2.209 83 K HA 0.023 4.341 4.320 -0.004 0.000 0.204 83 K C 1.768 178.382 176.600 0.024 0.000 1.048 83 K CA 1.368 57.646 56.287 -0.015 0.000 0.940 83 K CB -0.847 31.643 32.500 -0.016 0.000 0.729 83 K HN 0.534 nan 8.250 nan 0.000 0.451 84 A N -0.404 122.457 122.820 0.068 0.000 1.873 84 A HA -0.115 4.203 4.320 -0.004 0.000 0.215 84 A C 2.145 179.812 177.584 0.138 0.000 1.186 84 A CA 1.190 53.280 52.037 0.089 0.000 0.616 84 A CB -0.699 18.358 19.000 0.095 0.000 0.823 84 A HN 0.324 nan 8.150 nan 0.000 0.442 85 F N 0.580 120.565 119.950 0.059 0.000 2.206 85 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 85 F C 2.400 178.315 175.800 0.191 0.000 1.090 85 F CA 1.742 59.816 58.000 0.122 0.000 1.323 85 F CB -0.239 38.854 39.000 0.155 0.000 1.028 85 F HN 0.273 nan 8.300 nan 0.000 0.492 86 Q N -0.297 119.589 119.800 0.142 0.000 2.364 86 Q HA -0.207 4.130 4.340 -0.004 0.000 0.209 86 Q C 1.077 177.138 176.000 0.102 0.000 0.977 86 Q CA 1.651 57.435 55.803 -0.031 0.000 0.885 86 Q CB -0.200 28.258 28.738 -0.466 0.000 0.941 86 Q HN 0.459 nan 8.270 nan 0.000 0.464 87 D N 0.042 120.461 120.400 0.032 0.000 2.327 87 D HA -0.070 4.567 4.640 -0.004 0.000 0.205 87 D C 0.863 177.152 176.300 -0.017 0.000 0.989 87 D CA 0.637 54.657 54.000 0.033 0.000 0.873 87 D CB 0.199 41.008 40.800 0.016 0.000 0.955 87 D HN 0.240 nan 8.370 nan 0.000 0.515 88 K N 0.434 120.775 120.400 -0.098 0.000 2.546 88 K HA 0.138 4.456 4.320 -0.004 0.000 0.198 88 K C -0.017 176.446 176.600 -0.228 0.000 1.028 88 K CA 0.215 56.399 56.287 -0.172 0.000 1.150 88 K CB 0.193 32.578 32.500 -0.191 0.000 0.876 88 K HN 0.114 nan 8.250 nan 0.000 0.508 89 L N 0.435 121.582 121.223 -0.126 0.000 2.309 89 L HA 0.397 4.734 4.340 -0.004 0.000 0.261 89 L C -0.645 176.185 176.870 -0.066 0.000 1.021 89 L CA -1.667 53.081 54.840 -0.154 0.000 0.823 89 L CB 0.979 42.931 42.059 -0.178 0.000 1.366 89 L HN -0.105 nan 8.230 nan 0.000 0.423 90 Y N 1.841 122.087 120.300 -0.090 0.000 2.496 90 Y HA 0.064 4.611 4.550 -0.004 0.000 0.334 90 Y C -1.453 174.451 175.900 0.007 0.000 1.080 90 Y CA -1.461 56.628 58.100 -0.018 0.000 1.355 90 Y CB 0.280 38.714 38.460 -0.044 0.000 1.193 90 Y HN 0.383 nan 8.280 nan 0.000 0.523 91 P HA -0.308 nan 4.420 nan 0.000 0.217 91 P C 1.569 179.076 177.300 0.345 0.000 1.158 91 P CA 2.096 65.435 63.100 0.398 0.000 0.887 91 P CB -0.189 31.713 31.700 0.337 0.000 0.792 92 F N -0.329 119.736 119.950 0.193 0.000 2.234 92 F HA -0.112 4.413 4.527 -0.004 0.000 0.299 92 F C 1.836 177.671 175.800 0.057 0.000 1.087 92 F CA 1.559 59.625 58.000 0.109 0.000 1.340 92 F CB -2.244 36.782 39.000 0.044 0.000 1.031 92 F HN -0.099 nan 8.300 nan 0.000 0.500 93 T N -4.006 110.020 114.554 -0.878 0.000 3.113 93 T HA -0.149 4.199 4.350 -0.004 0.000 0.263 93 T C 1.249 175.663 174.700 -0.475 0.000 1.143 93 T CA 0.793 62.414 62.100 -0.798 0.000 1.090 93 T CB -1.091 67.249 68.868 -0.881 0.000 0.922 93 T HN 0.618 nan 8.240 nan 0.000 0.521 94 W N 1.337 122.567 121.300 -0.116 0.000 2.737 94 W HA 0.221 4.879 4.660 -0.004 0.000 0.262 94 W C 1.362 177.890 176.519 0.016 0.000 1.282 94 W CA -0.324 57.010 57.345 -0.020 0.000 1.386 94 W CB 0.298 29.772 29.460 0.022 0.000 1.099 94 W HN 0.208 nan 8.180 nan 0.000 0.621 95 D N -0.061 120.461 120.400 0.203 0.000 2.317 95 D HA -0.047 4.591 4.640 -0.004 0.000 0.211 95 D C 2.091 178.397 176.300 0.010 0.000 0.966 95 D CA 1.093 55.171 54.000 0.130 0.000 0.876 95 D CB -0.536 40.306 40.800 0.070 0.000 0.927 95 D HN 0.098 nan 8.370 nan 0.000 0.519 96 A N 0.390 123.180 122.820 -0.049 0.000 2.067 96 A HA 0.021 4.339 4.320 -0.004 0.000 0.217 96 A C 1.558 179.161 177.584 0.031 0.000 1.156 96 A CA 0.719 52.667 52.037 -0.147 0.000 0.683 96 A CB -0.001 18.740 19.000 -0.432 0.000 0.808 96 A HN 0.193 nan 8.150 nan 0.000 0.455 97 V N -2.825 117.144 119.914 0.092 0.000 2.843 97 V HA 0.509 4.627 4.120 -0.004 0.000 0.366 97 V C -0.059 176.189 176.094 0.256 0.000 1.283 97 V CA -0.572 61.833 62.300 0.175 0.000 1.303 97 V CB -0.742 31.144 31.823 0.105 0.000 1.418 97 V HN 0.356 nan 8.190 nan 0.000 0.598 98 R N 0.524 121.187 120.500 0.272 0.000 2.561 98 R HA 0.621 4.959 4.340 -0.004 0.000 0.297 98 R C -2.215 174.279 176.300 0.323 0.000 0.969 98 R CA -0.723 55.539 56.100 0.271 0.000 0.879 98 R CB 2.429 32.875 30.300 0.244 0.000 1.178 98 R HN 0.466 nan 8.270 nan 0.000 0.445 99 Y N 3.994 124.391 120.300 0.162 0.000 2.406 99 Y HA 0.192 4.740 4.550 -0.004 0.000 0.340 99 Y C 0.019 175.986 175.900 0.111 0.000 0.975 99 Y CA -0.479 57.709 58.100 0.147 0.000 1.056 99 Y CB 1.531 40.070 38.460 0.131 0.000 1.210 99 Y HN 0.862 nan 8.280 nan 0.000 0.448 100 N N 2.905 121.490 118.700 -0.191 0.000 2.809 100 N HA -0.254 4.483 4.740 -0.004 0.000 0.244 100 N C 0.871 176.383 175.510 0.004 0.000 1.018 100 N CA 2.082 55.092 53.050 -0.067 0.000 0.917 100 N CB -1.163 37.369 38.487 0.075 0.000 1.130 100 N HN 1.285 nan 8.380 nan 0.000 0.591 101 G N -1.915 106.907 108.800 0.036 0.000 2.316 101 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.203 101 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.203 101 G C -0.072 174.867 174.900 0.065 0.000 0.999 101 G CA 0.279 45.402 45.100 0.039 0.000 0.649 101 G HN 0.421 nan 8.290 nan 0.000 0.489 102 K N 0.761 121.217 120.400 0.093 0.000 2.218 102 K HA 0.700 5.018 4.320 -0.004 0.000 0.276 102 K C 0.362 177.037 176.600 0.125 0.000 1.022 102 K CA -0.320 56.022 56.287 0.091 0.000 0.946 102 K CB 1.310 33.865 32.500 0.091 0.000 1.000 102 K HN 0.231 nan 8.250 nan 0.000 0.468 103 L N 4.310 125.590 121.223 0.095 0.000 2.319 103 L HA 0.213 4.551 4.340 -0.004 0.000 0.280 103 L C 0.552 177.481 176.870 0.099 0.000 1.099 103 L CA -0.077 54.837 54.840 0.124 0.000 0.828 103 L CB 0.291 42.405 42.059 0.092 0.000 1.150 103 L HN 0.687 nan 8.230 nan 0.000 0.442 104 I N 0.396 121.051 120.570 0.143 0.000 4.147 104 I HA 0.689 4.857 4.170 -0.004 0.000 0.329 104 I C 0.287 176.487 176.117 0.137 0.000 1.424 104 I CA -0.095 61.278 61.300 0.123 0.000 1.127 104 I CB 0.525 38.619 38.000 0.157 0.000 1.128 104 I HN 0.428 nan 8.210 nan 0.000 0.417 105 A N -0.206 122.680 122.820 0.111 0.000 2.597 105 A HA 0.708 5.026 4.320 -0.004 0.000 0.292 105 A C -1.973 175.598 177.584 -0.022 0.000 1.057 105 A CA -0.516 51.594 52.037 0.121 0.000 0.674 105 A CB 0.486 19.717 19.000 0.385 0.000 1.278 105 A HN 0.100 nan 8.150 nan 0.000 0.416 106 Y N 0.764 121.157 120.300 0.155 0.000 2.313 106 Y HA 0.491 5.039 4.550 -0.004 0.000 0.332 106 Y C -2.149 173.711 175.900 -0.067 0.000 1.071 106 Y CA -1.908 56.243 58.100 0.086 0.000 1.169 106 Y CB 0.995 39.567 38.460 0.188 0.000 1.192 106 Y HN 0.391 nan 8.280 nan 0.000 0.487 107 P HA 0.129 nan 4.420 nan 0.000 0.275 107 P C -0.108 177.164 177.300 -0.046 0.000 1.227 107 P CA 0.092 63.066 63.100 -0.209 0.000 0.781 107 P CB 1.206 32.597 31.700 -0.515 0.000 0.906 108 I N 0.917 121.497 120.570 0.015 0.000 3.534 108 I HA 0.339 4.507 4.170 -0.004 0.000 0.251 108 I C 0.743 176.903 176.117 0.072 0.000 1.136 108 I CA 0.334 61.697 61.300 0.105 0.000 1.475 108 I CB -0.933 37.208 38.000 0.236 0.000 1.526 108 I HN 0.260 nan 8.210 nan 0.000 0.454 109 A N 1.246 124.098 122.820 0.053 0.000 2.422 109 A HA 0.681 4.999 4.320 -0.004 0.000 0.302 109 A C -0.913 176.697 177.584 0.043 0.000 1.041 109 A CA -0.345 51.730 52.037 0.063 0.000 0.708 109 A CB 1.708 20.753 19.000 0.075 0.000 1.257 109 A HN -0.079 nan 8.150 nan 0.000 0.414 110 V N 1.501 121.460 119.914 0.075 0.000 2.539 110 V HA 0.604 4.721 4.120 -0.004 0.000 0.292 110 V C 0.161 176.324 176.094 0.116 0.000 1.045 110 V CA -0.343 62.019 62.300 0.104 0.000 0.945 110 V CB 1.503 33.436 31.823 0.183 0.000 0.993 110 V HN 0.943 nan 8.190 nan 0.000 0.464 111 E N 2.414 122.697 120.200 0.138 0.000 2.281 111 E HA 0.710 5.057 4.350 -0.004 0.000 0.266 111 E C -1.099 175.635 176.600 0.223 0.000 0.893 111 E CA -0.437 56.056 56.400 0.155 0.000 0.798 111 E CB 1.829 31.623 29.700 0.157 0.000 1.245 111 E HN 0.909 nan 8.360 nan 0.000 0.410 112 A N 4.308 127.241 122.820 0.189 0.000 2.515 112 A HA 0.585 4.903 4.320 -0.004 0.000 0.296 112 A C -1.027 176.646 177.584 0.148 0.000 1.094 112 A CA -0.746 51.413 52.037 0.203 0.000 0.718 112 A CB 1.021 20.103 19.000 0.137 0.000 1.307 112 A HN 0.653 nan 8.150 nan 0.000 0.408 113 L N 1.505 122.814 121.223 0.144 0.000 2.456 113 L HA 0.354 4.691 4.340 -0.004 0.000 0.272 113 L C 0.321 177.226 176.870 0.057 0.000 1.189 113 L CA 0.241 55.129 54.840 0.081 0.000 0.846 113 L CB 0.967 43.061 42.059 0.058 0.000 1.111 113 L HN 0.732 nan 8.230 nan 0.000 0.475 114 S N 2.477 118.209 115.700 0.053 0.000 2.599 114 S HA 0.531 4.999 4.470 -0.004 0.000 0.287 114 S C -0.849 173.772 174.600 0.035 0.000 1.105 114 S CA -0.717 57.527 58.200 0.072 0.000 0.899 114 S CB 2.104 65.401 63.200 0.161 0.000 1.100 114 S HN 0.365 nan 8.310 nan 0.000 0.482 115 L N 2.304 123.538 121.223 0.018 0.000 2.331 115 L HA 0.528 4.865 4.340 -0.004 0.000 0.278 115 L C -1.217 175.675 176.870 0.036 0.000 1.106 115 L CA 0.308 55.133 54.840 -0.024 0.000 0.824 115 L CB -0.132 41.891 42.059 -0.060 0.000 1.142 115 L HN 0.561 nan 8.230 nan 0.000 0.443 116 I N 6.574 127.102 120.570 -0.070 0.000 2.418 116 I HA 0.339 4.506 4.170 -0.004 0.000 0.287 116 I C -1.174 174.830 176.117 -0.189 0.000 1.008 116 I CA -0.758 60.462 61.300 -0.134 0.000 1.104 116 I CB 1.183 38.999 38.000 -0.306 0.000 1.264 116 I HN 0.609 nan 8.210 nan 0.000 0.438 117 Y N 4.097 124.407 120.300 0.017 0.000 2.512 117 Y HA 0.542 5.090 4.550 -0.004 0.000 0.348 117 Y C -0.670 175.484 175.900 0.423 0.000 0.990 117 Y CA -1.450 56.757 58.100 0.177 0.000 1.033 117 Y CB 0.953 39.441 38.460 0.048 0.000 1.259 117 Y HN 0.439 nan 8.280 nan 0.000 0.461 118 N N 2.859 121.872 118.700 0.520 0.000 2.415 118 N HA 0.114 4.852 4.740 -0.004 0.000 0.246 118 N C 0.316 175.946 175.510 0.200 0.000 1.078 118 N CA -0.024 53.151 53.050 0.208 0.000 0.942 118 N CB 1.161 39.675 38.487 0.045 0.000 1.140 118 N HN 0.830 nan 8.380 nan 0.000 0.501 119 K N 1.783 122.241 120.400 0.097 0.000 2.160 119 K HA -0.141 4.177 4.320 -0.004 0.000 0.206 119 K C 0.765 177.419 176.600 0.090 0.000 1.047 119 K CA 1.448 57.818 56.287 0.140 0.000 0.930 119 K CB 0.223 32.739 32.500 0.027 0.000 0.720 119 K HN 0.543 nan 8.250 nan 0.000 0.450 120 D N 0.108 120.532 120.400 0.041 0.000 2.084 120 D HA -0.132 4.505 4.640 -0.004 0.000 0.196 120 D C 1.720 178.038 176.300 0.030 0.000 0.985 120 D CA 1.131 55.142 54.000 0.018 0.000 0.826 120 D CB -0.110 40.684 40.800 -0.010 0.000 0.978 120 D HN 0.167 nan 8.370 nan 0.000 0.456 121 L N -0.629 120.619 121.223 0.042 0.000 2.418 121 L HA 0.076 4.414 4.340 -0.004 0.000 0.218 121 L C 0.343 177.245 176.870 0.052 0.000 1.125 121 L CA 0.138 55.003 54.840 0.041 0.000 0.835 121 L CB 0.382 42.466 42.059 0.042 0.000 0.953 121 L HN -0.023 nan 8.230 nan 0.000 0.454 122 L N 0.163 121.438 121.223 0.086 0.000 2.564 122 L HA 0.310 4.648 4.340 -0.004 0.000 0.259 122 L C -2.211 174.717 176.870 0.095 0.000 1.101 122 L CA -0.780 54.100 54.840 0.065 0.000 0.900 122 L CB 1.264 43.359 42.059 0.061 0.000 1.110 122 L HN -0.290 nan 8.230 nan 0.000 0.468 123 P HA 0.020 nan 4.420 nan 0.000 0.236 123 P C -0.231 177.066 177.300 -0.004 0.000 1.177 123 P CA 0.592 63.735 63.100 0.073 0.000 0.773 123 P CB 0.182 31.902 31.700 0.034 0.000 0.878 124 N N 0.564 119.204 118.700 -0.100 0.000 2.609 124 N HA 0.235 4.972 4.740 -0.004 0.000 0.268 124 N C -2.690 172.656 175.510 -0.273 0.000 1.106 124 N CA -1.710 51.233 53.050 -0.178 0.000 0.823 124 N CB 1.502 39.926 38.487 -0.106 0.000 1.263 124 N HN -0.117 nan 8.380 nan 0.000 0.533 125 P HA 0.180 nan 4.420 nan 0.000 0.271 125 P C -2.732 174.385 177.300 -0.306 0.000 1.216 125 P CA -0.911 61.892 63.100 -0.496 0.000 0.776 125 P CB 0.240 31.445 31.700 -0.826 0.000 0.881 126 P HA 0.106 nan 4.420 nan 0.000 0.271 126 P C 0.442 177.617 177.300 -0.208 0.000 1.220 126 P CA -0.060 62.919 63.100 -0.202 0.000 0.768 126 P CB 0.763 32.343 31.700 -0.201 0.000 0.848 127 K N 0.665 120.975 120.400 -0.149 0.000 2.400 127 K HA 0.083 4.401 4.320 -0.004 0.000 0.194 127 K C 0.908 177.452 176.600 -0.092 0.000 1.033 127 K CA 0.784 56.998 56.287 -0.120 0.000 1.021 127 K CB -0.102 32.346 32.500 -0.087 0.000 0.808 127 K HN 0.621 nan 8.250 nan 0.000 0.505 128 T N -3.926 110.576 114.554 -0.087 0.000 2.876 128 T HA 0.291 4.639 4.350 -0.004 0.000 0.289 128 T C 0.516 175.207 174.700 -0.016 0.000 1.014 128 T CA -0.883 61.211 62.100 -0.011 0.000 0.986 128 T CB 1.113 69.991 68.868 0.016 0.000 1.021 128 T HN 0.065 nan 8.240 nan 0.000 0.458 129 W N 0.856 122.145 121.300 -0.018 0.000 2.402 129 W HA 0.075 4.733 4.660 -0.004 0.000 0.286 129 W C 2.120 178.716 176.519 0.129 0.000 1.221 129 W CA 0.823 58.180 57.345 0.020 0.000 1.257 129 W CB -0.314 29.087 29.460 -0.098 0.000 1.120 129 W HN 0.806 nan 8.180 nan 0.000 0.551 130 E N 0.261 120.616 120.200 0.258 0.000 2.187 130 E HA -0.263 4.085 4.350 -0.004 0.000 0.199 130 E C 1.839 178.601 176.600 0.270 0.000 1.004 130 E CA 1.974 58.550 56.400 0.293 0.000 0.813 130 E CB -0.424 29.355 29.700 0.133 0.000 0.736 130 E HN 0.553 nan 8.360 nan 0.000 0.468 131 E N -0.108 120.176 120.200 0.141 0.000 2.479 131 E HA 0.006 4.354 4.350 -0.004 0.000 0.193 131 E C 1.708 178.322 176.600 0.022 0.000 1.049 131 E CA 0.034 56.470 56.400 0.060 0.000 0.870 131 E CB -0.071 29.632 29.700 0.005 0.000 0.944 131 E HN 0.265 nan 8.360 nan 0.000 0.492 132 I N 1.694 122.299 120.570 0.059 0.000 2.286 132 I HA -0.142 4.025 4.170 -0.004 0.000 0.248 132 I C -0.593 175.454 176.117 -0.117 0.000 1.115 132 I CA 0.790 62.081 61.300 -0.014 0.000 1.392 132 I CB -0.865 37.156 38.000 0.035 0.000 1.065 132 I HN 0.139 nan 8.210 nan 0.000 0.418 133 P HA -0.187 nan 4.420 nan 0.000 0.214 133 P C 1.534 178.645 177.300 -0.314 0.000 1.163 133 P CA 1.903 64.677 63.100 -0.543 0.000 0.883 133 P CB -0.060 31.444 31.700 -0.327 0.000 0.788 134 A N -0.836 121.910 122.820 -0.124 0.000 1.940 134 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 134 A C 2.191 179.740 177.584 -0.058 0.000 1.176 134 A CA 1.585 53.586 52.037 -0.060 0.000 0.631 134 A CB -1.705 17.284 19.000 -0.020 0.000 0.814 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 L N -0.159 121.022 121.223 -0.069 0.000 2.093 135 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 135 L C 1.948 178.789 176.870 -0.048 0.000 1.085 135 L CA 2.518 57.325 54.840 -0.055 0.000 0.755 135 L CB -0.471 41.550 42.059 -0.063 0.000 0.904 135 L HN 0.412 nan 8.230 nan 0.000 0.435 136 D N -0.392 119.962 120.400 -0.077 0.000 2.117 136 D HA -0.210 4.428 4.640 -0.004 0.000 0.197 136 D C 2.127 178.432 176.300 0.009 0.000 0.987 136 D CA 1.370 55.352 54.000 -0.031 0.000 0.829 136 D CB 0.067 40.841 40.800 -0.042 0.000 0.961 136 D HN 0.288 nan 8.370 nan 0.000 0.460 137 K N 0.112 120.512 120.400 0.001 0.000 2.209 137 K HA -0.147 4.171 4.320 -0.004 0.000 0.204 137 K C 2.068 178.678 176.600 0.016 0.000 1.048 137 K CA 0.982 57.286 56.287 0.028 0.000 0.940 137 K CB -0.041 32.478 32.500 0.032 0.000 0.729 137 K HN 0.289 nan 8.250 nan 0.000 0.451 138 E N 0.983 121.184 120.200 0.002 0.000 2.072 138 E HA -0.164 4.184 4.350 -0.004 0.000 0.191 138 E C 1.783 178.386 176.600 0.006 0.000 0.985 138 E CA 0.869 57.269 56.400 0.001 0.000 0.801 138 E CB 0.127 29.822 29.700 -0.008 0.000 0.750 138 E HN 0.244 nan 8.360 nan 0.000 0.452 139 L N 0.233 121.461 121.223 0.009 0.000 2.202 139 L HA -0.030 4.308 4.340 -0.004 0.000 0.205 139 L C 2.552 179.434 176.870 0.021 0.000 1.083 139 L CA 0.369 55.217 54.840 0.015 0.000 0.790 139 L CB -0.225 41.845 42.059 0.018 0.000 0.942 139 L HN -0.048 nan 8.230 nan 0.000 0.452 140 K N 0.814 121.230 120.400 0.028 0.000 2.103 140 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 140 K C 2.098 178.711 176.600 0.022 0.000 1.048 140 K CA 1.450 57.755 56.287 0.031 0.000 0.930 140 K CB -0.381 32.145 32.500 0.044 0.000 0.716 140 K HN 0.258 nan 8.250 nan 0.000 0.444 141 A N 1.230 124.061 122.820 0.019 0.000 2.125 141 A HA -0.143 4.174 4.320 -0.004 0.000 0.219 141 A C 1.708 179.298 177.584 0.010 0.000 1.156 141 A CA 1.397 53.443 52.037 0.013 0.000 0.671 141 A CB -0.140 18.867 19.000 0.012 0.000 0.794 141 A HN 0.240 nan 8.150 nan 0.000 0.459 142 K N -2.324 118.082 120.400 0.011 0.000 2.374 142 K HA 0.298 4.615 4.320 -0.004 0.000 0.202 142 K C 1.044 177.649 176.600 0.009 0.000 1.040 142 K CA 0.454 56.746 56.287 0.008 0.000 1.085 142 K CB 0.439 32.943 32.500 0.007 0.000 0.873 142 K HN 0.546 nan 8.250 nan 0.000 0.539 143 G N 1.943 110.750 108.800 0.012 0.000 2.234 143 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.235 143 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.235 143 G C 0.239 175.148 174.900 0.016 0.000 0.997 143 G CA 0.521 45.628 45.100 0.012 0.000 0.623 143 G HN 0.265 nan 8.290 nan 0.000 0.514 144 K N 1.559 121.970 120.400 0.018 0.000 2.155 144 K HA 0.729 5.046 4.320 -0.004 0.000 0.237 144 K C 0.754 177.375 176.600 0.035 0.000 1.040 144 K CA 0.340 56.642 56.287 0.025 0.000 0.912 144 K CB 0.879 33.395 32.500 0.026 0.000 1.137 144 K HN 0.742 nan 8.250 nan 0.000 0.498 145 S N -0.180 115.547 115.700 0.047 0.000 2.638 145 S HA 0.686 5.153 4.470 -0.004 0.000 0.302 145 S C 0.494 175.130 174.600 0.060 0.000 1.096 145 S CA -0.397 57.837 58.200 0.056 0.000 0.953 145 S CB 1.578 64.815 63.200 0.062 0.000 1.107 145 S HN 0.639 nan 8.310 nan 0.000 0.503 146 A N 0.516 123.368 122.820 0.053 0.000 1.855 146 A HA 0.453 4.771 4.320 -0.004 0.000 0.213 146 A C 0.516 178.125 177.584 0.041 0.000 1.195 146 A CA 0.981 53.037 52.037 0.032 0.000 0.610 146 A CB -0.614 18.385 19.000 -0.001 0.000 0.837 146 A HN 1.006 nan 8.150 nan 0.000 0.444 147 L N -1.259 120.009 121.223 0.075 0.000 2.482 147 L HA 0.699 5.036 4.340 -0.004 0.000 0.263 147 L C -1.312 175.659 176.870 0.169 0.000 0.957 147 L CA -0.177 54.724 54.840 0.103 0.000 0.836 147 L CB 1.893 44.008 42.059 0.094 0.000 1.324 147 L HN 0.305 nan 8.230 nan 0.000 0.406 148 M N 6.172 125.879 119.600 0.178 0.000 2.183 148 M HA 0.507 4.985 4.480 -0.004 0.000 0.277 148 M C -1.668 174.745 176.300 0.189 0.000 0.995 148 M CA -0.359 55.029 55.300 0.146 0.000 0.969 148 M CB 1.816 34.458 32.600 0.070 0.000 1.659 148 M HN 0.600 nan 8.290 nan 0.000 0.462 149 F N 0.756 120.666 119.950 -0.067 0.000 2.711 149 F HA 0.580 5.105 4.527 -0.003 0.000 0.313 149 F C -0.733 174.976 175.800 -0.152 0.000 1.141 149 F CA -1.337 56.576 58.000 -0.145 0.000 0.941 149 F CB 0.794 39.755 39.000 -0.064 0.000 1.349 149 F HN 0.416 nan 8.300 nan 0.000 0.464 150 N N 1.819 120.314 118.700 -0.342 0.000 2.416 150 N HA 0.144 4.882 4.740 -0.004 0.000 0.271 150 N C 0.195 175.566 175.510 -0.231 0.000 1.245 150 N CA 0.163 53.009 53.050 -0.341 0.000 0.940 150 N CB 0.439 38.654 38.487 -0.453 0.000 1.175 150 N HN 0.825 nan 8.380 nan 0.000 0.483 151 L N 2.294 123.351 121.223 -0.277 0.000 2.529 151 L HA 0.061 4.398 4.340 -0.004 0.000 0.223 151 L C 1.809 178.670 176.870 -0.013 0.000 1.113 151 L CA 0.182 54.904 54.840 -0.196 0.000 0.861 151 L CB 0.011 41.909 42.059 -0.268 0.000 1.012 151 L HN 0.430 nan 8.230 nan 0.000 0.461 152 Q N -0.036 119.776 119.800 0.020 0.000 2.311 152 Q HA 0.049 4.387 4.340 -0.004 0.000 0.203 152 Q C 0.305 176.384 176.000 0.132 0.000 0.954 152 Q CA 0.789 56.628 55.803 0.060 0.000 0.885 152 Q CB 0.093 28.862 28.738 0.052 0.000 0.963 152 Q HN 0.348 nan 8.270 nan 0.000 0.471 153 E N 1.022 121.371 120.200 0.248 0.000 2.191 153 E HA 0.159 4.507 4.350 -0.004 0.000 0.278 153 E C -1.742 175.091 176.600 0.388 0.000 0.972 153 E CA -2.269 54.336 56.400 0.342 0.000 0.804 153 E CB 1.434 31.476 29.700 0.570 0.000 1.110 153 E HN -0.092 nan 8.360 nan 0.000 0.394 154 P HA -0.098 nan 4.420 nan 0.000 0.224 154 P C 1.307 178.983 177.300 0.626 0.000 1.157 154 P CA 0.657 64.034 63.100 0.462 0.000 0.799 154 P CB 0.070 32.051 31.700 0.468 0.000 0.809 155 Y N 0.114 120.618 120.300 0.341 0.000 2.256 155 Y HA -0.185 4.362 4.550 -0.004 0.000 0.288 155 Y C 1.815 177.845 175.900 0.217 0.000 1.155 155 Y CA 1.607 59.858 58.100 0.253 0.000 1.203 155 Y CB -0.935 37.380 38.460 -0.241 0.000 0.980 155 Y HN -0.198 nan 8.280 nan 0.000 0.530 156 F N -1.119 119.049 119.950 0.364 0.000 2.317 156 F HA -0.053 4.472 4.527 -0.004 0.000 0.293 156 F C 2.552 178.573 175.800 0.367 0.000 1.085 156 F CA 1.356 59.553 58.000 0.327 0.000 1.390 156 F CB -0.754 38.536 39.000 0.484 0.000 1.077 156 F HN 0.017 nan 8.300 nan 0.000 0.517 157 T N -2.733 112.172 114.554 0.585 0.000 3.067 157 T HA -0.169 4.179 4.350 -0.004 0.000 0.261 157 T C 1.846 176.716 174.700 0.284 0.000 1.110 157 T CA 0.148 62.520 62.100 0.453 0.000 1.113 157 T CB -0.715 68.364 68.868 0.351 0.000 0.917 157 T HN 0.518 nan 8.240 nan 0.000 0.499 158 W N 2.793 124.182 121.300 0.148 0.000 2.335 158 W HA -0.062 4.596 4.660 -0.003 0.000 0.311 158 W C -1.649 174.824 176.519 -0.077 0.000 1.213 158 W CA 0.954 58.339 57.345 0.067 0.000 1.274 158 W CB -1.107 28.458 29.460 0.174 0.000 1.148 158 W HN 0.270 nan 8.180 nan 0.000 0.498 159 P HA -0.260 nan 4.420 nan 0.000 0.218 159 P C 2.066 179.150 177.300 -0.360 0.000 1.154 159 P CA 1.980 64.932 63.100 -0.247 0.000 0.872 159 P CB -0.540 31.113 31.700 -0.078 0.000 0.790 160 L N -1.487 119.492 121.223 -0.406 0.000 2.044 160 L HA -0.100 4.238 4.340 -0.004 0.000 0.205 160 L C 2.291 178.815 176.870 -0.577 0.000 1.075 160 L CA 1.427 55.870 54.840 -0.661 0.000 0.747 160 L CB -0.510 40.999 42.059 -0.916 0.000 0.903 160 L HN -0.093 nan 8.230 nan 0.000 0.435 161 I N -0.026 120.234 120.570 -0.516 0.000 2.179 161 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 161 I C 2.721 178.435 176.117 -0.671 0.000 1.088 161 I CA 1.249 62.245 61.300 -0.506 0.000 1.357 161 I CB -0.539 37.227 38.000 -0.390 0.000 1.051 161 I HN 0.221 nan 8.210 nan 0.000 0.409 162 A N 0.774 122.950 122.820 -1.073 0.000 2.015 162 A HA -0.058 4.259 4.320 -0.004 0.000 0.219 162 A C 2.571 179.909 177.584 -0.411 0.000 1.163 162 A CA 1.437 52.913 52.037 -0.935 0.000 0.646 162 A CB -0.758 17.510 19.000 -1.221 0.000 0.806 162 A HN 0.416 nan 8.150 nan 0.000 0.448 163 A N 0.304 122.924 122.820 -0.333 0.000 1.896 163 A HA -0.338 3.980 4.320 -0.004 0.000 0.220 163 A C 1.873 179.416 177.584 -0.067 0.000 1.206 163 A CA 2.550 54.502 52.037 -0.142 0.000 0.647 163 A CB -0.811 18.152 19.000 -0.063 0.000 0.828 163 A HN 0.542 nan 8.150 nan 0.000 0.455 164 D N -3.054 117.330 120.400 -0.026 0.000 2.249 164 D HA 0.219 4.856 4.640 -0.004 0.000 0.205 164 D C 1.294 177.569 176.300 -0.041 0.000 0.962 164 D CA 1.705 55.675 54.000 -0.050 0.000 0.860 164 D CB 0.084 40.858 40.800 -0.043 0.000 0.955 164 D HN 0.460 nan 8.370 nan 0.000 0.505 165 G N -1.486 107.293 108.800 -0.034 0.000 4.554 165 G HA2 0.121 4.079 3.960 -0.004 0.000 0.210 165 G HA3 0.121 4.079 3.960 -0.004 0.000 0.210 165 G C 0.611 175.572 174.900 0.101 0.000 0.674 165 G CA -0.023 45.103 45.100 0.043 0.000 0.801 165 G HN 0.400 nan 8.290 nan 0.000 0.555 166 G N 0.655 109.419 108.800 -0.061 0.000 2.441 166 G HA2 0.553 4.511 3.960 -0.004 0.000 0.243 166 G HA3 0.553 4.511 3.960 -0.004 0.000 0.243 166 G C -0.347 174.643 174.900 0.150 0.000 1.281 166 G CA 0.435 45.470 45.100 -0.108 0.000 0.854 166 G HN 1.066 nan 8.290 nan 0.000 0.560 167 Y N -1.497 119.021 120.300 0.362 0.000 2.609 167 Y HA 0.693 5.241 4.550 -0.004 0.000 0.336 167 Y C 0.688 176.763 175.900 0.293 0.000 1.129 167 Y CA -0.846 57.525 58.100 0.451 0.000 1.040 167 Y CB 0.889 39.491 38.460 0.236 0.000 1.310 167 Y HN 0.623 nan 8.280 nan 0.000 0.460 168 A N 1.459 124.349 122.820 0.115 0.000 1.832 168 A HA 0.316 4.634 4.320 -0.004 0.000 0.214 168 A C -0.293 176.880 177.584 -0.685 0.000 1.204 168 A CA 1.297 52.893 52.037 -0.735 0.000 0.606 168 A CB -0.411 17.755 19.000 -1.389 0.000 0.849 168 A HN 0.584 nan 8.150 nan 0.000 0.445 169 F N -1.955 118.121 119.950 0.210 0.000 2.588 169 F HA 0.510 5.035 4.527 -0.004 0.000 0.310 169 F C -0.196 175.861 175.800 0.427 0.000 1.082 169 F CA -1.251 56.944 58.000 0.325 0.000 0.929 169 F CB 1.667 40.769 39.000 0.171 0.000 1.254 169 F HN -0.061 nan 8.300 nan 0.000 0.455 170 K N 2.094 122.778 120.400 0.473 0.000 2.378 170 K HA 0.111 4.429 4.320 -0.004 0.000 0.288 170 K C -1.573 175.124 176.600 0.161 0.000 1.057 170 K CA 0.152 56.514 56.287 0.127 0.000 0.971 170 K CB -0.261 32.237 32.500 -0.003 0.000 0.975 170 K HN 0.609 nan 8.250 nan 0.000 0.475 171 Y N 3.813 124.062 120.300 -0.085 0.000 2.454 171 Y HA 0.295 4.843 4.550 -0.004 0.000 0.345 171 Y C -0.771 175.007 175.900 -0.204 0.000 0.970 171 Y CA -0.089 57.816 58.100 -0.325 0.000 1.204 171 Y CB 0.590 38.743 38.460 -0.511 0.000 1.122 171 Y HN 0.693 nan 8.280 nan 0.000 0.514 172 E N 4.611 124.492 120.200 -0.532 0.000 2.308 172 E HA 0.223 4.571 4.350 -0.004 0.000 0.275 172 E C -0.682 175.647 176.600 -0.452 0.000 0.890 172 E CA -0.771 55.372 56.400 -0.428 0.000 0.754 172 E CB 1.300 30.875 29.700 -0.210 0.000 1.207 172 E HN 0.694 nan 8.360 nan 0.000 0.426 173 N N 1.526 119.993 118.700 -0.388 0.000 2.815 173 N HA -0.191 4.546 4.740 -0.004 0.000 0.249 173 N C 0.484 175.789 175.510 -0.341 0.000 1.114 173 N CA 1.151 54.031 53.050 -0.284 0.000 0.717 173 N CB -0.892 37.483 38.487 -0.186 0.000 1.074 173 N HN 1.010 nan 8.380 nan 0.000 0.555 174 G N -0.021 108.429 108.800 -0.584 0.000 2.155 174 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.257 174 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.257 174 G C -0.022 174.694 174.900 -0.307 0.000 0.983 174 G CA 1.444 46.308 45.100 -0.394 0.000 0.676 174 G HN 0.861 nan 8.290 nan 0.000 0.528 175 K N -1.338 118.744 120.400 -0.530 0.000 2.443 175 K HA 0.717 5.034 4.320 -0.004 0.000 0.251 175 K C -1.310 175.137 176.600 -0.254 0.000 0.972 175 K CA -1.326 54.815 56.287 -0.242 0.000 0.833 175 K CB 1.699 34.104 32.500 -0.158 0.000 1.317 175 K HN -0.011 nan 8.250 nan 0.000 0.441 176 Y N 0.498 120.804 120.300 0.009 0.000 2.342 176 Y HA 0.216 4.764 4.550 -0.004 0.000 0.334 176 Y C -0.442 175.450 175.900 -0.012 0.000 1.067 176 Y CA -0.299 57.833 58.100 0.054 0.000 1.128 176 Y CB 1.745 40.211 38.460 0.009 0.000 1.200 176 Y HN 0.651 nan 8.280 nan 0.000 0.464 177 D N 3.560 124.108 120.400 0.248 0.000 2.412 177 D HA 0.175 4.812 4.640 -0.004 0.000 0.224 177 D C 0.450 176.889 176.300 0.232 0.000 1.093 177 D CA -0.266 53.840 54.000 0.176 0.000 0.850 177 D CB 0.791 41.686 40.800 0.158 0.000 1.046 177 D HN 0.517 nan 8.370 nan 0.000 0.507 178 I N 1.013 121.642 120.570 0.099 0.000 3.564 178 I HA 0.128 4.295 4.170 -0.004 0.000 0.294 178 I C 1.347 177.599 176.117 0.225 0.000 1.289 178 I CA 0.430 61.773 61.300 0.072 0.000 1.325 178 I CB -0.051 37.881 38.000 -0.112 0.000 1.039 178 I HN 0.007 nan 8.210 nan 0.000 0.474 179 K N 0.863 121.380 120.400 0.195 0.000 2.440 179 K HA 0.230 4.548 4.320 -0.004 0.000 0.206 179 K C -0.342 176.374 176.600 0.194 0.000 1.025 179 K CA 0.177 56.566 56.287 0.172 0.000 1.135 179 K CB 0.285 32.852 32.500 0.112 0.000 0.856 179 K HN 0.213 nan 8.250 nan 0.000 0.502 180 D N 1.110 121.675 120.400 0.275 0.000 2.378 180 D HA 0.130 4.768 4.640 -0.004 0.000 0.265 180 D C -1.148 175.366 176.300 0.356 0.000 1.229 180 D CA -0.297 53.880 54.000 0.294 0.000 0.914 180 D CB 1.024 41.996 40.800 0.286 0.000 1.140 180 D HN -0.259 nan 8.370 nan 0.000 0.516 181 V N 1.561 121.584 119.914 0.180 0.000 2.347 181 V HA 0.598 4.716 4.120 -0.004 0.000 0.280 181 V C 1.227 177.209 176.094 -0.186 0.000 1.021 181 V CA -0.816 61.470 62.300 -0.023 0.000 0.847 181 V CB 1.692 33.482 31.823 -0.055 0.000 0.990 181 V HN 0.492 nan 8.190 nan 0.000 0.444 182 G N 3.011 111.431 108.800 -0.634 0.000 4.464 182 G HA2 0.381 4.339 3.960 -0.004 0.000 0.297 182 G HA3 0.381 4.339 3.960 -0.004 0.000 0.297 182 G C 0.421 175.066 174.900 -0.426 0.000 1.342 182 G CA -0.059 44.445 45.100 -0.993 0.000 1.335 182 G HN 0.580 nan 8.290 nan 0.000 0.609 183 V N -0.561 119.272 119.914 -0.135 0.000 3.644 183 V HA 0.055 4.173 4.120 -0.004 0.000 0.267 183 V C 1.701 177.801 176.094 0.010 0.000 1.277 183 V CA 0.928 63.266 62.300 0.064 0.000 1.096 183 V CB 0.844 32.718 31.823 0.085 0.000 0.828 183 V HN 0.421 nan 8.190 nan 0.000 0.446 184 D N 0.435 120.810 120.400 -0.040 0.000 2.392 184 D HA 0.033 4.671 4.640 -0.004 0.000 0.206 184 D C 0.954 177.240 176.300 -0.023 0.000 1.046 184 D CA 0.054 54.041 54.000 -0.021 0.000 0.865 184 D CB 0.041 40.832 40.800 -0.014 0.000 0.969 184 D HN 0.623 nan 8.370 nan 0.000 0.509 185 N N 0.131 118.803 118.700 -0.047 0.000 2.231 185 N HA 0.018 4.755 4.740 -0.004 0.000 0.223 185 N C 1.126 176.630 175.510 -0.009 0.000 1.329 185 N CA 0.622 53.658 53.050 -0.023 0.000 0.889 185 N CB 0.196 38.668 38.487 -0.025 0.000 1.125 185 N HN -0.083 nan 8.380 nan 0.000 0.447 186 A N -0.618 122.204 122.820 0.004 0.000 2.019 186 A HA -0.004 4.314 4.320 -0.004 0.000 0.219 186 A C 2.061 179.647 177.584 0.004 0.000 1.164 186 A CA 1.732 53.773 52.037 0.006 0.000 0.644 186 A CB -1.528 17.477 19.000 0.007 0.000 0.805 186 A HN 0.823 nan 8.150 nan 0.000 0.449 187 G N -0.646 108.152 108.800 -0.003 0.000 2.394 187 G HA2 0.084 4.042 3.960 -0.004 0.000 0.214 187 G HA3 0.084 4.042 3.960 -0.004 0.000 0.214 187 G C 1.724 176.607 174.900 -0.027 0.000 1.176 187 G CA 1.131 46.224 45.100 -0.011 0.000 0.786 187 G HN 0.753 nan 8.290 nan 0.000 0.533 188 A N 0.490 123.274 122.820 -0.061 0.000 1.969 188 A HA 0.071 4.389 4.320 -0.004 0.000 0.218 188 A C 2.159 179.720 177.584 -0.039 0.000 1.169 188 A CA 2.196 54.179 52.037 -0.091 0.000 0.635 188 A CB -0.313 18.648 19.000 -0.064 0.000 0.810 188 A HN 0.355 nan 8.150 nan 0.000 0.445 189 K N 0.198 120.594 120.400 -0.007 0.000 1.969 189 K HA -0.023 4.295 4.320 -0.004 0.000 0.216 189 K C 2.124 178.748 176.600 0.040 0.000 1.048 189 K CA 1.751 58.046 56.287 0.013 0.000 0.948 189 K CB -0.649 31.861 32.500 0.017 0.000 0.726 189 K HN 0.287 nan 8.250 nan 0.000 0.442 190 A N 0.143 123.010 122.820 0.078 0.000 1.978 190 A HA -0.097 4.221 4.320 -0.004 0.000 0.220 190 A C 2.339 180.053 177.584 0.216 0.000 1.170 190 A CA 2.169 54.306 52.037 0.165 0.000 0.636 190 A CB -1.473 17.629 19.000 0.170 0.000 0.810 190 A HN 0.553 nan 8.150 nan 0.000 0.448 191 G N -0.047 108.830 108.800 0.127 0.000 2.480 191 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.216 191 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.216 191 G C 1.486 176.255 174.900 -0.218 0.000 1.200 191 G CA 1.263 46.273 45.100 -0.151 0.000 0.782 191 G HN 0.542 nan 8.290 nan 0.000 0.554 192 L N 1.068 122.227 121.223 -0.106 0.000 2.083 192 L HA -0.004 4.334 4.340 -0.004 0.000 0.209 192 L C 2.966 179.817 176.870 -0.033 0.000 1.083 192 L CA 2.637 57.435 54.840 -0.070 0.000 0.752 192 L CB -0.998 41.044 42.059 -0.029 0.000 0.899 192 L HN 0.247 nan 8.230 nan 0.000 0.433 193 T N -0.585 113.975 114.554 0.011 0.000 2.720 193 T HA -0.262 4.086 4.350 -0.004 0.000 0.268 193 T C 1.672 176.398 174.700 0.044 0.000 1.037 193 T CA 2.000 64.122 62.100 0.037 0.000 1.144 193 T CB -0.699 68.214 68.868 0.076 0.000 0.864 193 T HN 0.367 nan 8.240 nan 0.000 0.444 194 F N 1.374 121.265 119.950 -0.099 0.000 2.102 194 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 194 F C 2.071 177.797 175.800 -0.122 0.000 1.105 194 F CA 0.830 58.756 58.000 -0.124 0.000 1.239 194 F CB -0.493 38.310 39.000 -0.329 0.000 0.991 194 F HN 0.026 nan 8.300 nan 0.000 0.474 195 L N -0.329 120.862 121.223 -0.053 0.000 2.012 195 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 195 L C 2.222 179.052 176.870 -0.068 0.000 1.073 195 L CA 1.555 56.360 54.840 -0.058 0.000 0.748 195 L CB -0.760 41.269 42.059 -0.050 0.000 0.891 195 L HN 0.029 nan 8.230 nan 0.000 0.431 196 V N -0.233 119.644 119.914 -0.063 0.000 2.407 196 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 196 V C 2.248 178.293 176.094 -0.082 0.000 1.055 196 V CA 1.951 64.217 62.300 -0.057 0.000 1.049 196 V CB -0.764 31.037 31.823 -0.037 0.000 0.662 196 V HN 0.508 nan 8.190 nan 0.000 0.455 197 D N 0.153 120.478 120.400 -0.125 0.000 2.097 197 D HA -0.100 4.538 4.640 -0.004 0.000 0.195 197 D C 2.072 178.284 176.300 -0.147 0.000 0.989 197 D CA 1.203 55.113 54.000 -0.151 0.000 0.827 197 D CB -0.169 40.502 40.800 -0.215 0.000 0.966 197 D HN 0.352 nan 8.370 nan 0.000 0.456 198 L N 0.448 121.566 121.223 -0.175 0.000 2.450 198 L HA -0.099 4.239 4.340 -0.004 0.000 0.224 198 L C 2.255 179.119 176.870 -0.010 0.000 1.149 198 L CA 0.331 55.170 54.840 -0.001 0.000 0.816 198 L CB -0.163 41.911 42.059 0.025 0.000 0.932 198 L HN 0.035 nan 8.230 nan 0.000 0.449 199 I N -0.023 120.511 120.570 -0.061 0.000 2.556 199 I HA -0.193 3.975 4.170 -0.004 0.000 0.251 199 I C 2.511 178.568 176.117 -0.100 0.000 1.105 199 I CA 0.830 62.089 61.300 -0.067 0.000 1.436 199 I CB -0.005 37.962 38.000 -0.055 0.000 1.139 199 I HN 0.208 nan 8.210 nan 0.000 0.438 200 K N 0.532 120.872 120.400 -0.100 0.000 2.296 200 K HA -0.031 4.287 4.320 -0.004 0.000 0.200 200 K C 1.342 177.855 176.600 -0.146 0.000 1.048 200 K CA 1.453 57.679 56.287 -0.101 0.000 0.966 200 K CB -0.488 31.968 32.500 -0.072 0.000 0.754 200 K HN 0.272 nan 8.250 nan 0.000 0.466 201 N N 0.871 119.444 118.700 -0.211 0.000 2.550 201 N HA -0.011 4.727 4.740 -0.004 0.000 0.186 201 N C -0.649 174.522 175.510 -0.566 0.000 1.110 201 N CA 0.032 52.872 53.050 -0.349 0.000 0.912 201 N CB 0.146 38.427 38.487 -0.343 0.000 0.968 201 N HN 0.074 nan 8.380 nan 0.000 0.448 202 K N -0.147 120.010 120.400 -0.405 0.000 3.353 202 K HA -0.194 4.124 4.320 -0.004 0.000 0.272 202 K C -0.793 175.612 176.600 -0.325 0.000 1.071 202 K CA 0.623 56.736 56.287 -0.290 0.000 0.789 202 K CB -2.053 30.337 32.500 -0.184 0.000 1.325 202 K HN 0.642 nan 8.250 nan 0.000 0.464 203 H N -1.499 117.564 119.070 -0.012 0.000 2.855 203 H HA 0.330 4.884 4.556 -0.003 0.000 0.259 203 H C 0.680 176.020 175.328 0.020 0.000 0.972 203 H CA 0.067 56.119 56.048 0.007 0.000 1.213 203 H CB 0.545 30.313 29.762 0.010 0.000 1.451 203 H HN 0.102 nan 8.280 nan 0.000 0.484 204 M N 0.534 120.188 119.600 0.090 0.000 2.550 204 M HA 0.195 4.672 4.480 -0.004 0.000 0.292 204 M C -1.085 175.204 176.300 -0.018 0.000 1.221 204 M CA -0.567 54.758 55.300 0.042 0.000 0.873 204 M CB 3.057 35.688 32.600 0.052 0.000 1.727 204 M HN 0.096 nan 8.290 nan 0.000 0.459 205 N N 0.739 119.417 118.700 -0.036 0.000 2.422 205 N HA 0.384 5.122 4.740 -0.004 0.000 0.266 205 N C 0.563 176.033 175.510 -0.068 0.000 1.007 205 N CA 0.036 53.058 53.050 -0.047 0.000 0.941 205 N CB 1.751 40.216 38.487 -0.036 0.000 1.115 205 N HN 0.860 nan 8.380 nan 0.000 0.492 206 A N 3.457 126.240 122.820 -0.061 0.000 2.042 206 A HA -0.183 4.135 4.320 -0.004 0.000 0.222 206 A C 1.220 178.768 177.584 -0.061 0.000 1.167 206 A CA 1.454 53.453 52.037 -0.063 0.000 0.649 206 A CB -0.113 18.858 19.000 -0.048 0.000 0.809 206 A HN 0.796 nan 8.150 nan 0.000 0.457 207 D N -0.478 119.891 120.400 -0.051 0.000 2.340 207 D HA 0.030 4.667 4.640 -0.004 0.000 0.220 207 D C -0.021 176.252 176.300 -0.045 0.000 1.039 207 D CA 0.376 54.353 54.000 -0.039 0.000 0.866 207 D CB -0.193 40.591 40.800 -0.027 0.000 0.913 207 D HN 0.259 nan 8.370 nan 0.000 0.523 208 T N 2.897 117.408 114.554 -0.072 0.000 2.829 208 T HA 0.078 4.426 4.350 -0.004 0.000 0.293 208 T C 0.444 175.091 174.700 -0.089 0.000 0.970 208 T CA -0.132 61.916 62.100 -0.086 0.000 1.168 208 T CB 0.888 69.679 68.868 -0.129 0.000 0.911 208 T HN 0.222 nan 8.240 nan 0.000 0.535 209 D N 1.930 122.302 120.400 -0.047 0.000 2.570 209 D HA 0.101 4.738 4.640 -0.004 0.000 0.266 209 D C 1.198 177.490 176.300 -0.013 0.000 1.182 209 D CA -0.829 53.165 54.000 -0.010 0.000 1.088 209 D CB 0.006 40.831 40.800 0.041 0.000 1.186 209 D HN 0.365 nan 8.370 nan 0.000 0.618 210 Y N 0.278 120.537 120.300 -0.067 0.000 2.163 210 Y HA -0.140 4.407 4.550 -0.004 0.000 0.288 210 Y C 2.576 178.468 175.900 -0.014 0.000 1.136 210 Y CA 2.333 60.392 58.100 -0.068 0.000 1.147 210 Y CB -0.154 38.309 38.460 0.005 0.000 0.987 210 Y HN 0.276 nan 8.280 nan 0.000 0.509 211 S N 0.669 116.498 115.700 0.215 0.000 2.348 211 S HA -0.222 4.245 4.470 -0.004 0.000 0.221 211 S C 1.975 176.599 174.600 0.040 0.000 1.033 211 S CA 1.879 60.167 58.200 0.147 0.000 1.010 211 S CB -0.635 62.639 63.200 0.124 0.000 0.891 211 S HN 0.469 nan 8.310 nan 0.000 0.442 212 I N 1.885 122.465 120.570 0.016 0.000 2.208 212 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 212 I C 2.649 178.751 176.117 -0.025 0.000 1.097 212 I CA 1.251 62.548 61.300 -0.005 0.000 1.363 212 I CB -0.467 37.526 38.000 -0.012 0.000 1.051 212 I HN 0.277 nan 8.210 nan 0.000 0.413 213 A N -0.010 122.765 122.820 -0.074 0.000 1.898 213 A HA -0.191 4.126 4.320 -0.004 0.000 0.214 213 A C 2.362 179.899 177.584 -0.078 0.000 1.183 213 A CA 1.428 53.411 52.037 -0.088 0.000 0.622 213 A CB -0.528 18.377 19.000 -0.158 0.000 0.824 213 A HN 0.448 nan 8.150 nan 0.000 0.444 214 E N 0.000 120.102 120.200 -0.163 0.000 2.072 214 E HA -0.109 4.239 4.350 -0.004 0.000 0.191 214 E C 2.123 178.737 176.600 0.024 0.000 0.985 214 E CA 0.919 57.258 56.400 -0.102 0.000 0.801 214 E CB -0.207 29.378 29.700 -0.193 0.000 0.750 214 E HN 0.514 nan 8.360 nan 0.000 0.452 215 A N 1.194 124.024 122.820 0.017 0.000 1.933 215 A HA -0.102 4.216 4.320 -0.004 0.000 0.218 215 A C 2.358 179.959 177.584 0.027 0.000 1.175 215 A CA 1.737 53.791 52.037 0.027 0.000 0.628 215 A CB -0.644 18.371 19.000 0.026 0.000 0.814 215 A HN 0.399 nan 8.150 nan 0.000 0.444 216 A N -1.465 121.378 122.820 0.038 0.000 1.898 216 A HA -0.003 4.315 4.320 -0.004 0.000 0.216 216 A C 2.024 179.658 177.584 0.084 0.000 1.181 216 A CA 1.565 53.632 52.037 0.050 0.000 0.620 216 A CB -0.620 18.412 19.000 0.053 0.000 0.819 216 A HN 0.626 nan 8.150 nan 0.000 0.442 217 F N 1.105 121.028 119.950 -0.045 0.000 2.206 217 F HA -0.024 4.500 4.527 -0.004 0.000 0.298 217 F C 1.730 177.499 175.800 -0.051 0.000 1.090 217 F CA 1.563 59.535 58.000 -0.048 0.000 1.323 217 F CB -0.374 38.584 39.000 -0.069 0.000 1.028 217 F HN 0.287 nan 8.300 nan 0.000 0.492 218 N N -0.422 118.251 118.700 -0.046 0.000 2.521 218 N HA -0.083 4.655 4.740 -0.004 0.000 0.188 218 N C 1.400 176.842 175.510 -0.113 0.000 1.146 218 N CA 0.042 53.022 53.050 -0.117 0.000 0.893 218 N CB 0.091 38.566 38.487 -0.019 0.000 0.975 218 N HN 0.165 nan 8.380 nan 0.000 0.451 219 K N 0.014 120.359 120.400 -0.093 0.000 2.354 219 K HA 0.085 4.403 4.320 -0.004 0.000 0.194 219 K C 0.832 177.375 176.600 -0.096 0.000 1.045 219 K CA 0.229 56.474 56.287 -0.071 0.000 1.026 219 K CB 0.781 33.262 32.500 -0.032 0.000 0.866 219 K HN 0.197 nan 8.250 nan 0.000 0.530 220 G N 2.272 110.982 108.800 -0.150 0.000 2.149 220 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.235 220 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.235 220 G C 0.364 175.227 174.900 -0.061 0.000 1.018 220 G CA 0.499 45.513 45.100 -0.144 0.000 0.728 220 G HN 0.414 nan 8.290 nan 0.000 0.508 221 E N -0.969 119.215 120.200 -0.027 0.000 2.400 221 E HA 0.167 4.515 4.350 -0.004 0.000 0.195 221 E C 1.113 177.739 176.600 0.044 0.000 1.012 221 E CA 0.948 57.354 56.400 0.010 0.000 0.875 221 E CB 0.586 30.294 29.700 0.014 0.000 0.859 221 E HN 0.370 nan 8.360 nan 0.000 0.498 222 T N -1.592 113.013 114.554 0.085 0.000 2.900 222 T HA 0.506 4.854 4.350 -0.004 0.000 0.295 222 T C 0.318 175.153 174.700 0.224 0.000 1.044 222 T CA -0.200 61.986 62.100 0.144 0.000 0.995 222 T CB 1.747 70.714 68.868 0.166 0.000 1.072 222 T HN -0.039 nan 8.240 nan 0.000 0.473 223 A N 4.159 127.090 122.820 0.185 0.000 1.970 223 A HA 0.436 4.754 4.320 -0.004 0.000 0.216 223 A C 0.890 178.664 177.584 0.316 0.000 1.170 223 A CA 0.667 52.835 52.037 0.219 0.000 0.645 223 A CB -0.181 18.890 19.000 0.119 0.000 0.816 223 A HN 0.747 nan 8.150 nan 0.000 0.447 224 M N -1.760 117.948 119.600 0.181 0.000 2.593 224 M HA 0.499 4.977 4.480 -0.004 0.000 0.290 224 M C -0.802 175.407 176.300 -0.152 0.000 1.244 224 M CA -0.265 55.037 55.300 0.003 0.000 0.857 224 M CB 2.601 35.166 32.600 -0.058 0.000 1.738 224 M HN 0.061 nan 8.290 nan 0.000 0.461 225 T N 1.482 115.802 114.554 -0.391 0.000 2.889 225 T HA 0.707 5.054 4.350 -0.004 0.000 0.315 225 T C -1.833 172.701 174.700 -0.278 0.000 1.291 225 T CA -0.579 61.324 62.100 -0.328 0.000 1.028 225 T CB 1.249 69.820 68.868 -0.495 0.000 1.235 225 T HN 0.554 nan 8.240 nan 0.000 0.491 226 I N 4.292 124.773 120.570 -0.149 0.000 2.354 226 I HA 0.594 4.761 4.170 -0.004 0.000 0.292 226 I C 0.195 176.349 176.117 0.061 0.000 0.989 226 I CA -0.739 60.515 61.300 -0.078 0.000 1.188 226 I CB 1.397 39.322 38.000 -0.125 0.000 1.342 226 I HN 0.480 nan 8.210 nan 0.000 0.457 227 N N 2.959 121.691 118.700 0.052 0.000 3.185 227 N HA 0.456 5.194 4.740 -0.004 0.000 0.238 227 N C -0.988 174.391 175.510 -0.218 0.000 1.451 227 N CA -0.342 52.748 53.050 0.066 0.000 0.888 227 N CB 2.388 40.829 38.487 -0.076 0.000 1.413 227 N HN 0.694 nan 8.380 nan 0.000 0.511 228 G N 0.175 108.448 108.800 -0.878 0.000 2.613 228 G HA2 0.472 4.429 3.960 -0.004 0.000 0.303 228 G HA3 0.472 4.429 3.960 -0.004 0.000 0.303 228 G C -1.892 172.079 174.900 -1.548 0.000 1.312 228 G CA -1.065 43.248 45.100 -1.313 0.000 1.036 228 G HN 0.350 nan 8.290 nan 0.000 0.513 229 P HA -0.114 nan 4.420 nan 0.000 0.218 229 P C 1.376 178.050 177.300 -1.045 0.000 1.146 229 P CA 1.603 63.577 63.100 -1.877 0.000 0.813 229 P CB -0.016 31.032 31.700 -1.086 0.000 0.778 230 W N -0.106 120.962 121.300 -0.387 0.000 2.374 230 W HA 0.011 4.669 4.660 -0.003 0.000 0.288 230 W C 1.961 178.459 176.519 -0.034 0.000 1.218 230 W CA 0.991 58.244 57.345 -0.153 0.000 1.245 230 W CB -1.841 27.576 29.460 -0.072 0.000 1.126 230 W HN -0.147 nan 8.180 nan 0.000 0.545 231 A N 0.129 122.766 122.820 -0.304 0.000 2.067 231 A HA -0.014 4.303 4.320 -0.004 0.000 0.217 231 A C 1.594 179.255 177.584 0.128 0.000 1.156 231 A CA 0.959 53.003 52.037 0.012 0.000 0.683 231 A CB -1.243 17.724 19.000 -0.055 0.000 0.808 231 A HN 0.410 nan 8.150 nan 0.000 0.455 232 W N 1.460 122.715 121.300 -0.075 0.000 2.331 232 W HA -0.235 4.423 4.660 -0.004 0.000 0.291 232 W C 2.792 179.314 176.519 0.004 0.000 1.214 232 W CA 1.273 58.587 57.345 -0.051 0.000 1.228 232 W CB -1.470 28.008 29.460 0.031 0.000 1.135 232 W HN 0.576 nan 8.180 nan 0.000 0.537 233 S N 0.519 116.371 115.700 0.254 0.000 2.356 233 S HA -0.253 4.215 4.470 -0.004 0.000 0.223 233 S C 1.533 176.209 174.600 0.127 0.000 1.032 233 S CA 1.616 59.921 58.200 0.176 0.000 1.005 233 S CB -1.244 62.044 63.200 0.146 0.000 0.867 233 S HN 0.452 nan 8.310 nan 0.000 0.449 234 N N 1.920 120.691 118.700 0.119 0.000 2.166 234 N HA 0.083 4.820 4.740 -0.004 0.000 0.186 234 N C 1.644 177.183 175.510 0.047 0.000 1.019 234 N CA 1.521 54.624 53.050 0.089 0.000 0.856 234 N CB -0.489 38.064 38.487 0.110 0.000 0.993 234 N HN 0.470 nan 8.380 nan 0.000 0.426 235 I N 0.567 121.144 120.570 0.012 0.000 2.830 235 I HA -0.116 4.052 4.170 -0.004 0.000 0.263 235 I C 1.026 177.128 176.117 -0.024 0.000 1.230 235 I CA 0.695 61.935 61.300 -0.100 0.000 1.480 235 I CB -0.162 37.619 38.000 -0.366 0.000 1.095 235 I HN 0.049 nan 8.210 nan 0.000 0.455 236 D N 0.799 121.241 120.400 0.071 0.000 2.137 236 D HA -0.100 4.537 4.640 -0.004 0.000 0.202 236 D C 2.254 178.593 176.300 0.066 0.000 0.970 236 D CA 1.436 55.508 54.000 0.119 0.000 0.837 236 D CB -0.315 40.564 40.800 0.130 0.000 0.981 236 D HN 0.201 nan 8.370 nan 0.000 0.475 237 T N 0.043 114.628 114.554 0.051 0.000 2.951 237 T HA -0.091 4.256 4.350 -0.004 0.000 0.268 237 T C 1.958 176.669 174.700 0.017 0.000 1.073 237 T CA 1.274 63.395 62.100 0.036 0.000 1.134 237 T CB -0.177 68.715 68.868 0.040 0.000 0.884 237 T HN 0.175 nan 8.240 nan 0.000 0.479 238 S N 0.666 116.369 115.700 0.005 0.000 2.561 238 S HA 0.112 4.580 4.470 -0.004 0.000 0.225 238 S C 0.839 175.423 174.600 -0.028 0.000 0.977 238 S CA 0.127 58.315 58.200 -0.020 0.000 0.926 238 S CB -0.302 62.871 63.200 -0.045 0.000 0.769 238 S HN 0.323 nan 8.310 nan 0.000 0.533 239 K N 0.077 120.474 120.400 -0.006 0.000 3.129 239 K HA -0.091 4.226 4.320 -0.004 0.000 0.273 239 K C -0.847 175.742 176.600 -0.019 0.000 1.123 239 K CA 0.648 56.934 56.287 -0.001 0.000 0.800 239 K CB -2.373 30.122 32.500 -0.009 0.000 1.238 239 K HN 0.392 nan 8.250 nan 0.000 0.492 240 V N 1.434 121.329 119.914 -0.030 0.000 2.461 240 V HA 0.107 4.224 4.120 -0.004 0.000 0.275 240 V C 0.725 176.839 176.094 0.033 0.000 1.047 240 V CA -0.683 61.572 62.300 -0.075 0.000 0.955 240 V CB 1.377 33.047 31.823 -0.256 0.000 0.988 240 V HN 0.305 nan 8.190 nan 0.000 0.471 241 N N 5.288 123.974 118.700 -0.024 0.000 2.434 241 N HA 0.100 4.837 4.740 -0.004 0.000 0.273 241 N C -0.771 174.704 175.510 -0.058 0.000 1.210 241 N CA -0.068 52.952 53.050 -0.051 0.000 0.992 241 N CB -0.306 38.139 38.487 -0.069 0.000 1.355 241 N HN 0.639 nan 8.380 nan 0.000 0.495 242 Y N 0.336 120.526 120.300 -0.183 0.000 2.549 242 Y HA 0.883 5.430 4.550 -0.003 0.000 0.339 242 Y C 0.244 175.909 175.900 -0.391 0.000 1.053 242 Y CA -1.443 56.517 58.100 -0.235 0.000 1.105 242 Y CB 0.987 39.410 38.460 -0.062 0.000 1.258 242 Y HN 0.208 nan 8.280 nan 0.000 0.478 243 G N 0.871 109.249 108.800 -0.702 0.000 2.533 243 G HA2 0.609 4.567 3.960 -0.004 0.000 0.304 243 G HA3 0.609 4.567 3.960 -0.004 0.000 0.304 243 G C -2.080 172.508 174.900 -0.521 0.000 1.263 243 G CA -1.134 43.498 45.100 -0.780 0.000 0.964 243 G HN 0.685 nan 8.290 nan 0.000 0.479 244 V N 0.035 119.811 119.914 -0.230 0.000 2.555 244 V HA 0.836 4.954 4.120 -0.004 0.000 0.302 244 V C 0.210 176.361 176.094 0.094 0.000 1.038 244 V CA -0.437 61.850 62.300 -0.022 0.000 0.887 244 V CB 1.690 33.461 31.823 -0.087 0.000 0.991 244 V HN 0.952 nan 8.190 nan 0.000 0.434 245 T N 2.165 116.813 114.554 0.156 0.000 2.787 245 T HA 0.461 4.808 4.350 -0.004 0.000 0.297 245 T C -0.902 173.827 174.700 0.047 0.000 1.221 245 T CA -0.303 61.861 62.100 0.107 0.000 1.006 245 T CB 1.929 70.868 68.868 0.118 0.000 1.328 245 T HN 0.542 nan 8.240 nan 0.000 0.509 246 V N 3.008 122.929 119.914 0.011 0.000 2.928 246 V HA 0.252 4.370 4.120 -0.004 0.000 0.307 246 V C 0.338 176.412 176.094 -0.033 0.000 1.105 246 V CA 0.241 62.535 62.300 -0.011 0.000 1.223 246 V CB 0.025 31.834 31.823 -0.024 0.000 0.930 246 V HN 0.716 nan 8.190 nan 0.000 0.499 247 L N 7.993 129.203 121.223 -0.020 0.000 2.461 247 L HA 0.282 4.620 4.340 -0.004 0.000 0.272 247 L C -1.952 174.898 176.870 -0.032 0.000 1.197 247 L CA -1.366 53.461 54.840 -0.022 0.000 0.836 247 L CB 0.484 42.569 42.059 0.043 0.000 1.105 247 L HN 0.576 nan 8.230 nan 0.000 0.477 248 P HA 0.073 nan 4.420 nan 0.000 0.271 248 P C -0.632 176.769 177.300 0.168 0.000 1.216 248 P CA -0.448 62.539 63.100 -0.188 0.000 0.776 248 P CB 0.518 31.744 31.700 -0.790 0.000 0.881 249 T N 0.108 114.746 114.554 0.139 0.000 2.910 249 T HA 0.495 4.842 4.350 -0.004 0.000 0.293 249 T C -0.644 174.253 174.700 0.330 0.000 1.015 249 T CA -0.398 61.815 62.100 0.188 0.000 1.094 249 T CB 0.147 69.046 68.868 0.052 0.000 0.968 249 T HN 0.178 nan 8.240 nan 0.000 0.521 250 F N 2.190 122.151 119.950 0.018 0.000 2.507 250 F HA 0.509 5.034 4.527 -0.004 0.000 0.325 250 F C 0.849 176.554 175.800 -0.158 0.000 1.116 250 F CA -1.549 56.367 58.000 -0.141 0.000 0.930 250 F CB 1.326 40.116 39.000 -0.350 0.000 1.146 250 F HN 0.920 nan 8.300 nan 0.000 0.447 251 K N 4.019 123.970 120.400 -0.748 0.000 3.048 251 K HA -0.220 4.097 4.320 -0.004 0.000 0.274 251 K C 0.822 177.236 176.600 -0.309 0.000 1.098 251 K CA 1.013 56.920 56.287 -0.633 0.000 0.807 251 K CB -1.616 30.364 32.500 -0.867 0.000 1.217 251 K HN 1.463 nan 8.250 nan 0.000 0.477 252 G N -0.116 108.570 108.800 -0.189 0.000 2.137 252 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.237 252 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.237 252 G C -0.336 174.507 174.900 -0.095 0.000 1.002 252 G CA 0.444 45.476 45.100 -0.113 0.000 0.702 252 G HN 0.250 nan 8.290 nan 0.000 0.515 253 Q N -0.305 119.437 119.800 -0.097 0.000 2.353 253 Q HA 0.483 4.821 4.340 -0.004 0.000 0.268 253 Q C -2.769 173.219 176.000 -0.019 0.000 1.045 253 Q CA -2.027 53.737 55.803 -0.066 0.000 0.811 253 Q CB 2.565 31.250 28.738 -0.089 0.000 1.305 253 Q HN 0.182 nan 8.270 nan 0.000 0.447 254 P HA 0.097 nan 4.420 nan 0.000 0.271 254 P C -0.319 176.979 177.300 -0.004 0.000 1.216 254 P CA 0.007 63.106 63.100 -0.002 0.000 0.776 254 P CB 0.662 32.346 31.700 -0.025 0.000 0.881 255 S N 2.259 117.979 115.700 0.033 0.000 2.558 255 S HA 0.050 4.518 4.470 -0.004 0.000 0.288 255 S C 0.268 174.831 174.600 -0.061 0.000 1.318 255 S CA 0.132 58.326 58.200 -0.010 0.000 1.056 255 S CB -0.213 63.037 63.200 0.084 0.000 0.853 255 S HN 0.263 nan 8.310 nan 0.000 0.505 256 K N 3.870 124.191 120.400 -0.132 0.000 2.484 256 K HA 0.300 4.618 4.320 -0.004 0.000 0.226 256 K C -2.554 173.947 176.600 -0.165 0.000 1.031 256 K CA -1.617 54.592 56.287 -0.130 0.000 1.026 256 K CB 1.172 33.596 32.500 -0.127 0.000 1.412 256 K HN 0.391 nan 8.250 nan 0.000 0.492 257 P HA 0.135 nan 4.420 nan 0.000 0.276 257 P C -0.581 176.723 177.300 0.007 0.000 1.244 257 P CA -0.470 62.583 63.100 -0.079 0.000 0.801 257 P CB 0.629 32.314 31.700 -0.024 0.000 1.006 258 F N 0.147 120.213 119.950 0.192 0.000 2.429 258 F HA 0.134 4.659 4.527 -0.004 0.000 0.348 258 F C 0.744 176.733 175.800 0.314 0.000 1.109 258 F CA -0.127 58.061 58.000 0.314 0.000 1.232 258 F CB 0.406 39.705 39.000 0.498 0.000 1.157 258 F HN -0.033 nan 8.300 nan 0.000 0.564 259 V N 2.053 122.290 119.914 0.538 0.000 2.472 259 V HA 0.624 4.741 4.120 -0.004 0.000 0.290 259 V C 0.390 176.694 176.094 0.350 0.000 1.037 259 V CA -0.777 61.741 62.300 0.363 0.000 0.908 259 V CB 1.319 33.316 31.823 0.290 0.000 0.985 259 V HN 0.879 nan 8.190 nan 0.000 0.454 260 G N 3.452 112.416 108.800 0.273 0.000 3.039 260 G HA2 0.515 4.473 3.960 -0.004 0.000 0.329 260 G HA3 0.515 4.473 3.960 -0.004 0.000 0.329 260 G C -0.801 174.169 174.900 0.116 0.000 1.361 260 G CA -0.285 44.950 45.100 0.225 0.000 1.088 260 G HN 0.520 nan 8.290 nan 0.000 0.501 261 V N 3.833 123.765 119.914 0.029 0.000 2.408 261 V HA 0.197 4.315 4.120 -0.004 0.000 0.267 261 V C 0.459 176.529 176.094 -0.041 0.000 1.047 261 V CA -0.689 61.565 62.300 -0.078 0.000 0.937 261 V CB 1.127 32.787 31.823 -0.272 0.000 0.999 261 V HN 0.648 nan 8.190 nan 0.000 0.472 262 L N 6.654 127.855 121.223 -0.037 0.000 2.416 262 L HA 0.465 4.803 4.340 -0.004 0.000 0.272 262 L C 0.470 177.328 176.870 -0.020 0.000 1.161 262 L CA 1.082 55.899 54.840 -0.037 0.000 0.845 262 L CB 0.984 43.052 42.059 0.016 0.000 1.119 262 L HN 0.880 nan 8.230 nan 0.000 0.464 263 S N 3.389 119.047 115.700 -0.069 0.000 2.588 263 S HA 0.928 5.395 4.470 -0.004 0.000 0.275 263 S C -0.827 173.765 174.600 -0.013 0.000 1.130 263 S CA -0.525 57.633 58.200 -0.071 0.000 0.855 263 S CB 1.586 64.650 63.200 -0.227 0.000 1.116 263 S HN 0.953 nan 8.310 nan 0.000 0.472 264 A N 0.657 123.465 122.820 -0.020 0.000 2.287 264 A HA 0.841 5.159 4.320 -0.004 0.000 0.317 264 A C 0.222 177.864 177.584 0.097 0.000 1.220 264 A CA -0.427 51.438 52.037 -0.285 0.000 0.835 264 A CB 0.476 19.080 19.000 -0.659 0.000 1.180 264 A HN 1.387 nan 8.150 nan 0.000 0.500 265 G N 1.506 110.387 108.800 0.136 0.000 2.452 265 G HA2 0.580 4.537 3.960 -0.004 0.000 0.324 265 G HA3 0.580 4.537 3.960 -0.004 0.000 0.324 265 G C -0.578 174.261 174.900 -0.102 0.000 1.214 265 G CA -0.624 44.510 45.100 0.056 0.000 0.947 265 G HN 0.702 nan 8.290 nan 0.000 0.478 266 I N 1.860 122.401 120.570 -0.047 0.000 2.365 266 I HA 0.148 4.316 4.170 -0.004 0.000 0.291 266 I C 0.413 176.492 176.117 -0.064 0.000 1.004 266 I CA -1.024 60.243 61.300 -0.054 0.000 1.311 266 I CB 1.261 39.263 38.000 0.003 0.000 1.401 266 I HN 0.321 nan 8.210 nan 0.000 0.491 267 N N 4.013 122.675 118.700 -0.063 0.000 2.407 267 N HA 0.022 4.759 4.740 -0.004 0.000 0.250 267 N C 0.778 176.251 175.510 -0.062 0.000 1.236 267 N CA 0.398 53.424 53.050 -0.040 0.000 0.879 267 N CB 1.468 39.907 38.487 -0.080 0.000 1.088 267 N HN 0.820 nan 8.380 nan 0.000 0.450 268 A N 3.672 126.451 122.820 -0.068 0.000 1.929 268 A HA 0.020 4.338 4.320 -0.004 0.000 0.216 268 A C 1.834 179.371 177.584 -0.079 0.000 1.176 268 A CA 1.631 53.628 52.037 -0.066 0.000 0.628 268 A CB -0.561 18.400 19.000 -0.066 0.000 0.816 268 A HN 0.744 nan 8.150 nan 0.000 0.444 269 A N -0.591 122.163 122.820 -0.109 0.000 2.208 269 A HA 0.310 4.628 4.320 -0.004 0.000 0.209 269 A C 1.402 178.923 177.584 -0.105 0.000 1.161 269 A CA 0.728 52.698 52.037 -0.112 0.000 0.782 269 A CB -0.551 18.363 19.000 -0.144 0.000 0.816 269 A HN 0.472 nan 8.150 nan 0.000 0.477 270 S N 0.933 116.571 115.700 -0.104 0.000 2.533 270 S HA 0.265 4.733 4.470 -0.004 0.000 0.282 270 S C -1.141 173.416 174.600 -0.072 0.000 1.304 270 S CA -0.853 57.289 58.200 -0.097 0.000 1.063 270 S CB 0.806 63.946 63.200 -0.101 0.000 0.881 270 S HN 0.293 nan 8.310 nan 0.000 0.493 271 P HA 0.122 nan 4.420 nan 0.000 0.245 271 P C -0.258 177.017 177.300 -0.041 0.000 1.206 271 P CA 0.278 63.349 63.100 -0.049 0.000 0.781 271 P CB 0.023 31.695 31.700 -0.048 0.000 0.994 272 N N 0.526 119.196 118.700 -0.050 0.000 2.558 272 N HA 0.111 4.849 4.740 -0.004 0.000 0.281 272 N C 0.964 176.453 175.510 -0.035 0.000 1.219 272 N CA -0.083 52.941 53.050 -0.043 0.000 0.942 272 N CB 0.263 38.714 38.487 -0.061 0.000 1.241 272 N HN 0.204 nan 8.380 nan 0.000 0.511 273 K N 0.614 121.001 120.400 -0.022 0.000 2.148 273 K HA -0.087 4.231 4.320 -0.004 0.000 0.204 273 K C 0.994 177.604 176.600 0.018 0.000 1.050 273 K CA 1.146 57.431 56.287 -0.004 0.000 0.942 273 K CB 0.297 32.797 32.500 0.001 0.000 0.724 273 K HN 0.117 nan 8.250 nan 0.000 0.446 274 E N 0.438 120.647 120.200 0.015 0.000 2.371 274 E HA -0.027 4.321 4.350 -0.004 0.000 0.194 274 E C 1.579 178.200 176.600 0.035 0.000 1.012 274 E CA 0.479 56.896 56.400 0.028 0.000 0.860 274 E CB 0.147 29.861 29.700 0.024 0.000 0.811 274 E HN 0.204 nan 8.360 nan 0.000 0.502 275 L N -0.220 121.014 121.223 0.019 0.000 2.127 275 L HA 0.083 4.421 4.340 -0.004 0.000 0.203 275 L C 2.386 179.273 176.870 0.028 0.000 1.080 275 L CA 0.855 55.709 54.840 0.024 0.000 0.768 275 L CB -0.483 41.573 42.059 -0.005 0.000 0.924 275 L HN 0.134 nan 8.230 nan 0.000 0.444 276 A N 0.061 122.873 122.820 -0.013 0.000 1.902 276 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 276 A C 2.405 180.027 177.584 0.063 0.000 1.181 276 A CA 1.548 53.572 52.037 -0.022 0.000 0.623 276 A CB -0.428 18.539 19.000 -0.054 0.000 0.818 276 A HN 0.189 nan 8.150 nan 0.000 0.443 277 K N -0.493 119.947 120.400 0.067 0.000 2.044 277 K HA -0.246 4.072 4.320 -0.004 0.000 0.210 277 K C 2.071 178.684 176.600 0.023 0.000 1.049 277 K CA 2.097 58.422 56.287 0.063 0.000 0.927 277 K CB -0.165 32.378 32.500 0.072 0.000 0.713 277 K HN 0.556 nan 8.250 nan 0.000 0.443 278 E N -0.085 120.163 120.200 0.080 0.000 2.072 278 E HA -0.149 4.199 4.350 -0.004 0.000 0.191 278 E C 1.857 178.608 176.600 0.251 0.000 0.985 278 E CA 1.064 57.549 56.400 0.142 0.000 0.801 278 E CB -0.359 29.431 29.700 0.150 0.000 0.750 278 E HN 0.285 nan 8.360 nan 0.000 0.452 279 F N 0.516 120.483 119.950 0.028 0.000 2.026 279 F HA -0.191 4.334 4.527 -0.004 0.000 0.296 279 F C 1.808 177.694 175.800 0.143 0.000 1.133 279 F CA 1.888 59.843 58.000 -0.075 0.000 1.188 279 F CB -0.200 38.497 39.000 -0.505 0.000 0.968 279 F HN 0.034 nan 8.300 nan 0.000 0.476 280 L N -0.269 121.139 121.223 0.308 0.000 2.072 280 L HA -0.135 4.203 4.340 -0.004 0.000 0.205 280 L C 2.430 179.279 176.870 -0.035 0.000 1.079 280 L CA 1.388 56.325 54.840 0.161 0.000 0.752 280 L CB -0.809 41.234 42.059 -0.028 0.000 0.906 280 L HN 0.207 nan 8.230 nan 0.000 0.436 281 E N 0.219 120.278 120.200 -0.235 0.000 2.008 281 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 281 E C 1.902 178.474 176.600 -0.048 0.000 0.986 281 E CA 0.905 57.046 56.400 -0.432 0.000 0.807 281 E CB -0.048 29.186 29.700 -0.778 0.000 0.766 281 E HN 0.451 nan 8.360 nan 0.000 0.450 282 N N -0.971 117.767 118.700 0.064 0.000 2.309 282 N HA -0.118 4.620 4.740 -0.004 0.000 0.182 282 N C 1.057 176.552 175.510 -0.025 0.000 1.018 282 N CA 0.930 54.025 53.050 0.075 0.000 0.876 282 N CB 0.264 38.828 38.487 0.129 0.000 0.972 282 N HN 0.132 nan 8.380 nan 0.000 0.434 283 Y N -0.451 119.812 120.300 -0.061 0.000 2.740 283 Y HA 0.127 4.675 4.550 -0.004 0.000 0.257 283 Y C 1.711 177.559 175.900 -0.087 0.000 1.064 283 Y CA -0.374 57.606 58.100 -0.199 0.000 1.351 283 Y CB -0.872 37.173 38.460 -0.691 0.000 1.439 283 Y HN -0.176 nan 8.280 nan 0.000 0.488 284 L N 0.380 121.729 121.223 0.210 0.000 2.046 284 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 284 L C 1.028 177.971 176.870 0.121 0.000 1.077 284 L CA 1.824 56.754 54.840 0.151 0.000 0.747 284 L CB -0.550 41.642 42.059 0.222 0.000 0.896 284 L HN 0.198 nan 8.230 nan 0.000 0.432 285 L N 0.286 121.610 121.223 0.169 0.000 2.968 285 L HA 0.177 4.515 4.340 -0.004 0.000 0.235 285 L C 0.226 177.170 176.870 0.123 0.000 1.323 285 L CA -0.131 54.817 54.840 0.180 0.000 1.159 285 L CB -1.118 41.154 42.059 0.355 0.000 1.523 285 L HN 0.346 nan 8.230 nan 0.000 0.468 286 T N -7.073 107.499 114.554 0.030 0.000 2.907 286 T HA 0.308 4.655 4.350 -0.004 0.000 0.290 286 T C 0.582 175.204 174.700 -0.130 0.000 1.066 286 T CA -0.774 61.306 62.100 -0.032 0.000 1.012 286 T CB 2.041 70.875 68.868 -0.058 0.000 1.184 286 T HN -0.095 nan 8.240 nan 0.000 0.522 287 D N 0.565 120.885 120.400 -0.133 0.000 2.127 287 D HA -0.106 4.532 4.640 -0.004 0.000 0.190 287 D C 1.845 177.940 176.300 -0.340 0.000 1.000 287 D CA 1.646 55.492 54.000 -0.257 0.000 0.839 287 D CB -0.217 40.567 40.800 -0.026 0.000 0.955 287 D HN 0.726 nan 8.370 nan 0.000 0.446 288 E N -0.291 119.802 120.200 -0.179 0.000 2.118 288 E HA -0.075 4.273 4.350 -0.004 0.000 0.195 288 E C 2.084 178.599 176.600 -0.142 0.000 0.992 288 E CA 1.270 57.586 56.400 -0.141 0.000 0.804 288 E CB -0.660 28.976 29.700 -0.108 0.000 0.741 288 E HN 0.351 nan 8.360 nan 0.000 0.458 289 G N 0.003 108.721 108.800 -0.138 0.000 2.414 289 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.215 289 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.215 289 G C 1.540 176.375 174.900 -0.108 0.000 1.188 289 G CA 0.661 45.716 45.100 -0.075 0.000 0.783 289 G HN 0.208 nan 8.290 nan 0.000 0.537 290 L N 0.050 121.131 121.223 -0.236 0.000 2.056 290 L HA 0.018 4.356 4.340 -0.004 0.000 0.207 290 L C 2.743 179.438 176.870 -0.291 0.000 1.078 290 L CA 1.221 55.895 54.840 -0.277 0.000 0.749 290 L CB -0.358 41.452 42.059 -0.415 0.000 0.901 290 L HN 0.318 nan 8.230 nan 0.000 0.433 291 E N 0.406 120.317 120.200 -0.482 0.000 2.130 291 E HA -0.290 4.058 4.350 -0.004 0.000 0.196 291 E C 2.147 178.737 176.600 -0.017 0.000 0.998 291 E CA 1.302 57.620 56.400 -0.136 0.000 0.806 291 E CB 0.044 29.691 29.700 -0.088 0.000 0.738 291 E HN 0.501 nan 8.360 nan 0.000 0.459 292 A N 0.237 123.027 122.820 -0.050 0.000 1.898 292 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 292 A C 2.351 179.933 177.584 -0.003 0.000 1.181 292 A CA 1.372 53.402 52.037 -0.012 0.000 0.620 292 A CB -0.438 18.558 19.000 -0.007 0.000 0.819 292 A HN 0.211 nan 8.150 nan 0.000 0.442 293 V N 0.634 120.543 119.914 -0.009 0.000 2.453 293 V HA -0.194 3.923 4.120 -0.004 0.000 0.247 293 V C 2.352 178.449 176.094 0.005 0.000 1.048 293 V CA 2.085 64.377 62.300 -0.012 0.000 1.049 293 V CB -1.137 30.674 31.823 -0.020 0.000 0.672 293 V HN 0.666 nan 8.190 nan 0.000 0.457 294 N N 0.646 119.376 118.700 0.049 0.000 2.120 294 N HA -0.166 4.572 4.740 -0.004 0.000 0.188 294 N C 1.796 177.347 175.510 0.068 0.000 1.024 294 N CA 1.448 54.556 53.050 0.096 0.000 0.852 294 N CB -0.191 38.425 38.487 0.214 0.000 1.003 294 N HN 0.401 nan 8.380 nan 0.000 0.424 295 K N -0.341 120.092 120.400 0.055 0.000 2.209 295 K HA -0.128 4.190 4.320 -0.004 0.000 0.204 295 K C 1.133 177.737 176.600 0.007 0.000 1.048 295 K CA 1.109 57.418 56.287 0.037 0.000 0.940 295 K CB -0.086 32.434 32.500 0.033 0.000 0.729 295 K HN 0.292 nan 8.250 nan 0.000 0.451 296 D N 0.716 121.105 120.400 -0.019 0.000 2.087 296 D HA -0.032 4.605 4.640 -0.004 0.000 0.201 296 D C -0.249 176.015 176.300 -0.060 0.000 0.980 296 D CA 1.359 55.321 54.000 -0.063 0.000 0.849 296 D CB 0.355 41.085 40.800 -0.116 0.000 1.001 296 D HN -0.172 nan 8.370 nan 0.000 0.452 297 K N 0.263 120.630 120.400 -0.055 0.000 2.463 297 K HA 0.410 4.727 4.320 -0.004 0.000 0.255 297 K C -2.536 174.072 176.600 0.012 0.000 0.942 297 K CA -2.050 54.221 56.287 -0.027 0.000 0.814 297 K CB 2.478 34.945 32.500 -0.055 0.000 1.122 297 K HN 0.012 nan 8.250 nan 0.000 0.425 298 P HA -0.012 nan 4.420 nan 0.000 0.265 298 P C -0.041 177.298 177.300 0.064 0.000 1.193 298 P CA 0.156 63.302 63.100 0.077 0.000 0.765 298 P CB 0.693 32.458 31.700 0.108 0.000 0.823 299 L N 1.631 122.903 121.223 0.082 0.000 2.529 299 L HA 0.168 4.506 4.340 -0.004 0.000 0.223 299 L C 1.683 178.594 176.870 0.070 0.000 1.113 299 L CA 0.875 55.757 54.840 0.069 0.000 0.861 299 L CB -0.651 41.463 42.059 0.091 0.000 1.012 299 L HN 0.728 nan 8.230 nan 0.000 0.461 300 G N 0.389 109.243 108.800 0.090 0.000 2.509 300 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.256 300 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.256 300 G C 0.041 175.015 174.900 0.124 0.000 1.152 300 G CA -0.248 44.911 45.100 0.098 0.000 0.951 300 G HN 0.458 nan 8.290 nan 0.000 0.559 301 A N -0.271 122.623 122.820 0.123 0.000 2.351 301 A HA 0.779 5.097 4.320 -0.004 0.000 0.257 301 A C 0.626 178.299 177.584 0.147 0.000 1.087 301 A CA 0.684 52.803 52.037 0.137 0.000 0.798 301 A CB 0.693 19.779 19.000 0.143 0.000 1.033 301 A HN 2.293 nan 8.150 nan 0.000 0.488 302 V N -1.631 118.390 119.914 0.178 0.000 2.914 302 V HA 0.762 4.880 4.120 -0.004 0.000 0.314 302 V C 0.912 177.127 176.094 0.202 0.000 1.084 302 V CA -0.172 62.239 62.300 0.185 0.000 0.963 302 V CB 0.907 32.878 31.823 0.247 0.000 1.025 302 V HN 1.331 nan 8.190 nan 0.000 0.432 303 A N 2.377 125.264 122.820 0.111 0.000 1.898 303 A HA 0.116 4.434 4.320 -0.004 0.000 0.216 303 A C 1.159 178.723 177.584 -0.033 0.000 1.181 303 A CA 1.326 53.388 52.037 0.041 0.000 0.620 303 A CB -0.451 18.466 19.000 -0.138 0.000 0.819 303 A HN 1.074 nan 8.150 nan 0.000 0.442 304 L N 0.346 121.553 121.223 -0.028 0.000 2.315 304 L HA 0.304 4.641 4.340 -0.004 0.000 0.283 304 L C -0.202 176.673 176.870 0.008 0.000 1.089 304 L CA 0.070 54.867 54.840 -0.071 0.000 0.833 304 L CB 0.096 42.145 42.059 -0.018 0.000 1.170 304 L HN 0.295 nan 8.230 nan 0.000 0.442 305 K N 4.096 124.428 120.400 -0.114 0.000 3.647 305 K HA -0.183 4.135 4.320 -0.004 0.000 0.301 305 K C 0.330 176.862 176.600 -0.114 0.000 1.150 305 K CA 0.811 56.921 56.287 -0.295 0.000 0.892 305 K CB -1.463 30.766 32.500 -0.453 0.000 1.381 305 K HN 1.228 nan 8.250 nan 0.000 0.450 306 S N -1.885 113.792 115.700 -0.038 0.000 1.195 306 S HA -0.265 4.202 4.470 -0.004 0.000 0.254 306 S C 0.849 175.503 174.600 0.091 0.000 0.557 306 S CA 0.659 58.873 58.200 0.025 0.000 0.944 306 S CB -1.233 61.982 63.200 0.026 0.000 0.821 306 S HN 0.334 nan 8.310 nan 0.000 0.488 307 Y N 4.043 124.337 120.300 -0.011 0.000 2.337 307 Y HA 0.225 4.773 4.550 -0.003 0.000 0.293 307 Y C 2.580 178.505 175.900 0.041 0.000 1.123 307 Y CA 2.021 60.130 58.100 0.015 0.000 1.201 307 Y CB -0.168 38.302 38.460 0.017 0.000 1.011 307 Y HN 0.678 nan 8.280 nan 0.000 0.545 308 E N 0.431 120.630 120.200 -0.001 0.000 2.152 308 E HA -0.207 4.140 4.350 -0.004 0.000 0.192 308 E C 1.521 178.104 176.600 -0.029 0.000 0.983 308 E CA 1.479 57.860 56.400 -0.033 0.000 0.818 308 E CB -0.461 29.328 29.700 0.149 0.000 0.758 308 E HN 0.645 nan 8.360 nan 0.000 0.467 309 E N 0.704 120.909 120.200 0.009 0.000 2.160 309 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 309 E C 1.968 178.548 176.600 -0.034 0.000 0.991 309 E CA 1.345 57.753 56.400 0.012 0.000 0.810 309 E CB 0.001 29.717 29.700 0.027 0.000 0.742 309 E HN 0.437 nan 8.360 nan 0.000 0.466 310 E N 0.280 120.427 120.200 -0.087 0.000 2.112 310 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 310 E C 1.883 178.387 176.600 -0.160 0.000 0.979 310 E CA 0.466 56.798 56.400 -0.113 0.000 0.814 310 E CB 0.156 29.787 29.700 -0.116 0.000 0.762 310 E HN 0.196 nan 8.360 nan 0.000 0.460 311 L N 0.166 121.237 121.223 -0.254 0.000 2.217 311 L HA 0.018 4.355 4.340 -0.004 0.000 0.211 311 L C 2.261 179.082 176.870 -0.083 0.000 1.107 311 L CA 0.559 55.280 54.840 -0.199 0.000 0.783 311 L CB -0.228 41.676 42.059 -0.258 0.000 0.919 311 L HN 0.150 nan 8.230 nan 0.000 0.442 312 A N -0.052 122.735 122.820 -0.055 0.000 2.259 312 A HA -0.133 4.185 4.320 -0.004 0.000 0.212 312 A C 2.129 179.699 177.584 -0.022 0.000 1.178 312 A CA 0.918 52.947 52.037 -0.014 0.000 0.734 312 A CB -0.394 18.614 19.000 0.012 0.000 0.774 312 A HN 0.342 nan 8.150 nan 0.000 0.481 313 K N 0.017 120.395 120.400 -0.037 0.000 2.103 313 K HA -0.102 4.216 4.320 -0.004 0.000 0.204 313 K C 0.200 176.774 176.600 -0.045 0.000 1.052 313 K CA 0.812 57.077 56.287 -0.037 0.000 0.945 313 K CB -0.102 32.376 32.500 -0.038 0.000 0.722 313 K HN 0.443 nan 8.250 nan 0.000 0.443 314 D N 1.592 121.963 120.400 -0.048 0.000 2.346 314 D HA 0.011 4.649 4.640 -0.004 0.000 0.260 314 D C -1.567 174.694 176.300 -0.065 0.000 1.252 314 D CA -2.179 51.782 54.000 -0.065 0.000 0.895 314 D CB 1.185 41.954 40.800 -0.051 0.000 1.097 314 D HN -0.071 nan 8.370 nan 0.000 0.489 315 P HA -0.203 nan 4.420 nan 0.000 0.216 315 P C 1.139 178.390 177.300 -0.082 0.000 1.150 315 P CA 1.031 64.086 63.100 -0.075 0.000 0.837 315 P CB 0.285 31.929 31.700 -0.093 0.000 0.786 316 R N -0.302 120.091 120.500 -0.178 0.000 2.096 316 R HA -0.128 4.210 4.340 -0.004 0.000 0.240 316 R C 2.598 178.923 176.300 0.042 0.000 1.139 316 R CA 1.486 57.419 56.100 -0.278 0.000 0.952 316 R CB -1.119 28.739 30.300 -0.736 0.000 0.854 316 R HN 0.258 nan 8.270 nan 0.000 0.436 317 I N 0.663 121.295 120.570 0.103 0.000 2.202 317 I HA -0.203 3.964 4.170 -0.004 0.000 0.242 317 I C 2.611 178.807 176.117 0.132 0.000 1.091 317 I CA 1.131 62.556 61.300 0.209 0.000 1.368 317 I CB -0.355 37.734 38.000 0.149 0.000 1.058 317 I HN 0.193 nan 8.210 nan 0.000 0.410 318 A N 0.537 123.396 122.820 0.066 0.000 2.024 318 A HA -0.150 4.168 4.320 -0.004 0.000 0.220 318 A C 2.423 180.035 177.584 0.047 0.000 1.164 318 A CA 1.816 53.880 52.037 0.046 0.000 0.643 318 A CB -0.671 18.340 19.000 0.018 0.000 0.806 318 A HN 0.455 nan 8.150 nan 0.000 0.451 319 A N -1.345 121.513 122.820 0.064 0.000 1.970 319 A HA 0.052 4.370 4.320 -0.004 0.000 0.216 319 A C 2.222 179.866 177.584 0.100 0.000 1.170 319 A CA 1.844 53.923 52.037 0.070 0.000 0.645 319 A CB -0.836 18.208 19.000 0.072 0.000 0.816 319 A HN 0.397 nan 8.150 nan 0.000 0.447 320 T N -0.222 114.429 114.554 0.161 0.000 2.777 320 T HA -0.143 4.205 4.350 -0.004 0.000 0.266 320 T C 1.928 176.678 174.700 0.083 0.000 1.040 320 T CA 1.832 64.022 62.100 0.151 0.000 1.141 320 T CB -0.250 68.736 68.868 0.196 0.000 0.868 320 T HN 0.400 nan 8.240 nan 0.000 0.444 321 M N 1.623 121.263 119.600 0.068 0.000 2.132 321 M HA 0.016 4.494 4.480 -0.004 0.000 0.263 321 M C 2.082 178.336 176.300 -0.076 0.000 1.065 321 M CA 1.520 56.826 55.300 0.010 0.000 1.122 321 M CB -0.501 32.111 32.600 0.020 0.000 1.365 321 M HN 0.232 nan 8.290 nan 0.000 0.411 322 E N -0.670 119.503 120.200 -0.046 0.000 2.106 322 E HA -0.203 4.144 4.350 -0.004 0.000 0.192 322 E C 1.629 178.179 176.600 -0.082 0.000 0.984 322 E CA 1.152 57.508 56.400 -0.072 0.000 0.806 322 E CB -0.065 29.614 29.700 -0.035 0.000 0.750 322 E HN 0.572 nan 8.360 nan 0.000 0.458 323 N N 0.310 118.986 118.700 -0.040 0.000 2.188 323 N HA -0.108 4.629 4.740 -0.004 0.000 0.184 323 N C 1.671 177.142 175.510 -0.064 0.000 1.018 323 N CA 1.109 54.140 53.050 -0.033 0.000 0.858 323 N CB -0.143 38.353 38.487 0.015 0.000 0.989 323 N HN 0.189 nan 8.380 nan 0.000 0.426 324 A N 1.075 123.851 122.820 -0.074 0.000 1.969 324 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 324 A C 2.147 179.483 177.584 -0.414 0.000 1.169 324 A CA 1.058 53.029 52.037 -0.110 0.000 0.635 324 A CB -0.334 18.672 19.000 0.012 0.000 0.810 324 A HN 0.309 nan 8.150 nan 0.000 0.445 325 Q N -0.892 118.608 119.800 -0.500 0.000 2.137 325 Q HA -0.094 4.243 4.340 -0.004 0.000 0.198 325 Q C 1.770 177.534 176.000 -0.395 0.000 0.960 325 Q CA 1.410 56.798 55.803 -0.691 0.000 0.847 325 Q CB -0.055 28.375 28.738 -0.514 0.000 0.915 325 Q HN 0.483 nan 8.270 nan 0.000 0.448 326 K N 0.082 120.344 120.400 -0.231 0.000 2.366 326 K HA 0.031 4.348 4.320 -0.004 0.000 0.198 326 K C 0.667 177.204 176.600 -0.104 0.000 1.044 326 K CA 0.429 56.633 56.287 -0.139 0.000 0.973 326 K CB 0.073 32.517 32.500 -0.094 0.000 0.767 326 K HN 0.155 nan 8.250 nan 0.000 0.475 327 G N 0.218 108.955 108.800 -0.105 0.000 2.580 327 G HA2 0.190 4.148 3.960 -0.004 0.000 0.278 327 G HA3 0.190 4.148 3.960 -0.004 0.000 0.278 327 G C -0.854 174.055 174.900 0.015 0.000 1.212 327 G CA -0.549 44.527 45.100 -0.040 0.000 0.939 327 G HN 0.112 nan 8.290 nan 0.000 0.513 328 E N -0.941 119.315 120.200 0.092 0.000 2.242 328 E HA 0.322 4.670 4.350 -0.004 0.000 0.275 328 E C -0.391 176.425 176.600 0.359 0.000 1.002 328 E CA -0.393 56.132 56.400 0.208 0.000 0.841 328 E CB 2.055 31.916 29.700 0.268 0.000 1.109 328 E HN 0.271 nan 8.360 nan 0.000 0.394 329 I N 2.545 123.293 120.570 0.297 0.000 2.416 329 I HA 0.063 4.231 4.170 -0.004 0.000 0.288 329 I C 0.595 176.924 176.117 0.354 0.000 1.051 329 I CA 0.037 61.507 61.300 0.284 0.000 1.375 329 I CB 0.455 38.521 38.000 0.110 0.000 1.407 329 I HN 0.427 nan 8.210 nan 0.000 0.516 330 M N 8.752 128.570 119.600 0.364 0.000 2.513 330 M HA 0.151 4.628 4.480 -0.004 0.000 0.341 330 M C -2.202 174.126 176.300 0.046 0.000 1.689 330 M CA -1.267 54.054 55.300 0.035 0.000 1.202 330 M CB 0.150 32.758 32.600 0.013 0.000 1.996 330 M HN 0.216 nan 8.290 nan 0.000 0.458 331 P HA -0.058 nan 4.420 nan 0.000 0.263 331 P C -0.727 176.406 177.300 -0.279 0.000 1.175 331 P CA 0.327 63.203 63.100 -0.374 0.000 0.761 331 P CB 0.257 31.509 31.700 -0.748 0.000 0.794 332 N N 3.384 121.996 118.700 -0.147 0.000 2.558 332 N HA 0.093 4.831 4.740 -0.004 0.000 0.281 332 N C -0.097 175.422 175.510 0.016 0.000 1.219 332 N CA -0.248 52.778 53.050 -0.040 0.000 0.942 332 N CB -0.646 37.924 38.487 0.138 0.000 1.241 332 N HN 0.346 nan 8.380 nan 0.000 0.511 333 I N -4.016 116.465 120.570 -0.148 0.000 2.863 333 I HA 0.525 4.693 4.170 -0.004 0.000 0.311 333 I C -1.694 174.356 176.117 -0.112 0.000 1.026 333 I CA -2.555 58.679 61.300 -0.111 0.000 1.077 333 I CB 1.915 39.732 38.000 -0.305 0.000 1.262 333 I HN -0.317 nan 8.210 nan 0.000 0.461 334 P HA -0.047 nan 4.420 nan 0.000 0.233 334 P C 0.831 178.109 177.300 -0.037 0.000 1.167 334 P CA 1.008 64.087 63.100 -0.035 0.000 0.770 334 P CB 0.240 31.934 31.700 -0.009 0.000 0.837 335 Q N -1.432 118.299 119.800 -0.114 0.000 2.472 335 Q HA 0.088 4.425 4.340 -0.004 0.000 0.208 335 Q C 1.929 177.995 176.000 0.111 0.000 0.958 335 Q CA 0.611 56.384 55.803 -0.051 0.000 0.932 335 Q CB -0.561 28.030 28.738 -0.244 0.000 1.007 335 Q HN 0.118 nan 8.270 nan 0.000 0.508 336 M N -0.755 118.850 119.600 0.008 0.000 2.419 336 M HA -0.018 4.460 4.480 -0.004 0.000 0.264 336 M C 1.529 177.885 176.300 0.094 0.000 1.082 336 M CA 1.017 56.321 55.300 0.007 0.000 1.119 336 M CB 0.057 32.573 32.600 -0.139 0.000 1.398 336 M HN 0.022 nan 8.290 nan 0.000 0.453 337 S N 0.403 116.190 115.700 0.145 0.000 2.370 337 S HA -0.151 4.317 4.470 -0.004 0.000 0.226 337 S C 2.032 176.766 174.600 0.224 0.000 1.033 337 S CA 1.329 59.652 58.200 0.204 0.000 1.011 337 S CB -0.748 62.516 63.200 0.106 0.000 0.852 337 S HN 0.660 nan 8.310 nan 0.000 0.457 338 A N 1.652 124.582 122.820 0.183 0.000 1.828 338 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 338 A C 1.866 179.559 177.584 0.182 0.000 1.203 338 A CA 1.616 53.765 52.037 0.187 0.000 0.614 338 A CB -1.272 17.836 19.000 0.179 0.000 0.844 338 A HN 0.471 nan 8.150 nan 0.000 0.445 339 F N -0.538 119.392 119.950 -0.034 0.000 2.106 339 F HA -0.332 4.193 4.527 -0.004 0.000 0.299 339 F C 2.016 177.705 175.800 -0.184 0.000 1.082 339 F CA 2.235 60.092 58.000 -0.239 0.000 1.244 339 F CB -0.502 38.187 39.000 -0.518 0.000 0.997 339 F HN 0.456 nan 8.300 nan 0.000 0.486 340 W N -1.397 119.923 121.300 0.033 0.000 2.355 340 W HA -0.228 4.429 4.660 -0.004 0.000 0.309 340 W C 2.478 178.960 176.519 -0.061 0.000 1.206 340 W CA 1.291 58.602 57.345 -0.056 0.000 1.284 340 W CB -0.981 28.530 29.460 0.084 0.000 1.145 340 W HN 0.094 nan 8.180 nan 0.000 0.502 341 Y N 0.420 120.806 120.300 0.143 0.000 2.314 341 Y HA -0.149 4.399 4.550 -0.004 0.000 0.293 341 Y C 2.358 178.252 175.900 -0.010 0.000 1.129 341 Y CA 1.415 59.553 58.100 0.063 0.000 1.201 341 Y CB -0.411 38.084 38.460 0.060 0.000 0.999 341 Y HN -0.071 nan 8.280 nan 0.000 0.541 342 A N -0.909 121.895 122.820 -0.027 0.000 1.873 342 A HA -0.152 4.166 4.320 -0.004 0.000 0.215 342 A C 2.174 179.631 177.584 -0.211 0.000 1.186 342 A CA 2.017 53.979 52.037 -0.126 0.000 0.616 342 A CB -1.100 17.828 19.000 -0.119 0.000 0.823 342 A HN 0.263 nan 8.150 nan 0.000 0.442 343 V N -0.329 119.393 119.914 -0.321 0.000 2.649 343 V HA -0.110 4.008 4.120 -0.004 0.000 0.248 343 V C 2.527 178.554 176.094 -0.112 0.000 1.054 343 V CA 1.633 63.767 62.300 -0.277 0.000 1.073 343 V CB -0.775 30.715 31.823 -0.556 0.000 0.699 343 V HN 0.565 nan 8.190 nan 0.000 0.463 344 R N 0.359 120.805 120.500 -0.090 0.000 2.105 344 R HA -0.167 4.171 4.340 -0.004 0.000 0.239 344 R C 2.252 178.482 176.300 -0.117 0.000 1.135 344 R CA 2.145 58.215 56.100 -0.050 0.000 0.967 344 R CB -0.308 29.964 30.300 -0.047 0.000 0.861 344 R HN 0.584 nan 8.270 nan 0.000 0.442 345 T N 0.200 114.623 114.554 -0.218 0.000 2.851 345 T HA 0.022 4.369 4.350 -0.004 0.000 0.262 345 T C 1.895 176.529 174.700 -0.109 0.000 1.043 345 T CA 0.970 62.952 62.100 -0.197 0.000 1.140 345 T CB -0.230 68.474 68.868 -0.273 0.000 0.872 345 T HN 0.353 nan 8.240 nan 0.000 0.446 346 A N 1.365 124.126 122.820 -0.098 0.000 1.908 346 A HA -0.081 4.237 4.320 -0.004 0.000 0.218 346 A C 2.575 180.143 177.584 -0.027 0.000 1.181 346 A CA 1.557 53.561 52.037 -0.056 0.000 0.627 346 A CB -1.147 17.821 19.000 -0.053 0.000 0.818 346 A HN 0.351 nan 8.150 nan 0.000 0.445 347 V N 0.316 120.224 119.914 -0.010 0.000 2.427 347 V HA -0.193 3.925 4.120 -0.004 0.000 0.248 347 V C 2.359 178.451 176.094 -0.004 0.000 1.051 347 V CA 1.542 63.851 62.300 0.016 0.000 1.048 347 V CB -0.578 31.285 31.823 0.066 0.000 0.666 347 V HN 0.507 nan 8.190 nan 0.000 0.456 348 I N 0.315 120.873 120.570 -0.020 0.000 2.406 348 I HA -0.088 4.080 4.170 -0.004 0.000 0.249 348 I C 2.276 178.375 176.117 -0.031 0.000 1.122 348 I CA 1.148 62.432 61.300 -0.027 0.000 1.431 348 I CB -1.416 36.563 38.000 -0.035 0.000 1.087 348 I HN 0.344 nan 8.210 nan 0.000 0.424 349 N N 1.541 120.219 118.700 -0.037 0.000 2.084 349 N HA -0.099 4.639 4.740 -0.004 0.000 0.190 349 N C 1.946 177.441 175.510 -0.025 0.000 1.030 349 N CA 1.769 54.800 53.050 -0.032 0.000 0.849 349 N CB -0.194 38.272 38.487 -0.035 0.000 1.012 349 N HN 0.324 nan 8.380 nan 0.000 0.423 350 A N 0.674 123.480 122.820 -0.022 0.000 1.930 350 A HA 0.065 4.383 4.320 -0.004 0.000 0.217 350 A C 2.253 179.824 177.584 -0.022 0.000 1.175 350 A CA 1.831 53.856 52.037 -0.019 0.000 0.627 350 A CB -0.665 18.326 19.000 -0.014 0.000 0.815 350 A HN 0.325 nan 8.150 nan 0.000 0.443 351 A N 0.015 122.821 122.820 -0.024 0.000 2.066 351 A HA 0.035 4.353 4.320 -0.004 0.000 0.218 351 A C 2.372 179.937 177.584 -0.032 0.000 1.157 351 A CA 1.889 53.908 52.037 -0.030 0.000 0.670 351 A CB -0.588 18.392 19.000 -0.032 0.000 0.804 351 A HN 0.894 nan 8.150 nan 0.000 0.453 352 S N -2.633 113.050 115.700 -0.028 0.000 2.458 352 S HA 0.388 4.856 4.470 -0.004 0.000 0.223 352 S C 1.508 176.093 174.600 -0.025 0.000 1.019 352 S CA 1.205 59.389 58.200 -0.027 0.000 0.937 352 S CB 0.096 63.282 63.200 -0.024 0.000 0.788 352 S HN 1.733 nan 8.310 nan 0.000 0.511 353 G N 1.665 110.451 108.800 -0.023 0.000 2.231 353 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.206 353 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.206 353 G C 0.893 175.783 174.900 -0.017 0.000 0.996 353 G CA 0.445 45.533 45.100 -0.020 0.000 0.645 353 G HN 0.558 nan 8.290 nan 0.000 0.498 354 R N 0.590 121.080 120.500 -0.017 0.000 2.103 354 R HA 0.036 4.374 4.340 -0.004 0.000 0.242 354 R C 1.212 177.504 176.300 -0.013 0.000 1.142 354 R CA 2.526 58.617 56.100 -0.015 0.000 0.960 354 R CB -0.138 30.152 30.300 -0.017 0.000 0.858 354 R HN 0.572 nan 8.270 nan 0.000 0.439 355 Q N -1.703 118.088 119.800 -0.014 0.000 2.605 355 Q HA 0.303 4.641 4.340 -0.004 0.000 0.296 355 Q C -1.062 174.931 176.000 -0.011 0.000 1.056 355 Q CA -0.557 55.239 55.803 -0.012 0.000 0.778 355 Q CB 2.307 31.037 28.738 -0.013 0.000 1.497 355 Q HN 0.276 nan 8.270 nan 0.000 0.443 356 T N -2.911 111.638 114.554 -0.008 0.000 2.912 356 T HA 0.343 4.690 4.350 -0.004 0.000 0.280 356 T C 1.265 175.962 174.700 -0.005 0.000 0.989 356 T CA -0.698 61.398 62.100 -0.006 0.000 0.995 356 T CB 0.729 69.595 68.868 -0.003 0.000 1.077 356 T HN 0.308 nan 8.240 nan 0.000 0.531 357 V N 1.141 121.053 119.914 -0.002 0.000 2.231 357 V HA -0.230 3.888 4.120 -0.004 0.000 0.248 357 V C 2.555 178.650 176.094 0.002 0.000 1.054 357 V CA 2.252 64.552 62.300 0.000 0.000 1.015 357 V CB -0.899 30.927 31.823 0.006 0.000 0.638 357 V HN 0.906 nan 8.190 nan 0.000 0.444 358 D N 0.320 120.723 120.400 0.004 0.000 2.133 358 D HA -0.199 4.439 4.640 -0.004 0.000 0.195 358 D C 2.164 178.465 176.300 0.002 0.000 0.997 358 D CA 1.973 55.976 54.000 0.005 0.000 0.840 358 D CB -0.123 40.681 40.800 0.006 0.000 0.947 358 D HN 0.516 nan 8.370 nan 0.000 0.452 359 A N 1.251 124.071 122.820 0.000 0.000 1.843 359 A HA 0.110 4.428 4.320 -0.004 0.000 0.213 359 A C 2.356 179.937 177.584 -0.005 0.000 1.202 359 A CA 1.808 53.844 52.037 -0.002 0.000 0.607 359 A CB -0.751 18.247 19.000 -0.002 0.000 0.847 359 A HN 0.220 nan 8.150 nan 0.000 0.445 360 A N -0.521 122.293 122.820 -0.009 0.000 2.019 360 A HA 0.009 4.326 4.320 -0.004 0.000 0.219 360 A C 2.145 179.719 177.584 -0.017 0.000 1.164 360 A CA 1.406 53.434 52.037 -0.016 0.000 0.644 360 A CB -0.535 18.454 19.000 -0.019 0.000 0.805 360 A HN 0.470 nan 8.150 nan 0.000 0.449 361 L N -1.235 119.983 121.223 -0.009 0.000 2.095 361 L HA -0.099 4.239 4.340 -0.004 0.000 0.204 361 L C 3.035 179.901 176.870 -0.007 0.000 1.080 361 L CA 0.969 55.806 54.840 -0.006 0.000 0.759 361 L CB -0.443 41.618 42.059 0.003 0.000 0.914 361 L HN 0.417 nan 8.230 nan 0.000 0.439 362 A N -0.187 122.631 122.820 -0.003 0.000 2.014 362 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 362 A C 2.448 180.032 177.584 -0.000 0.000 1.163 362 A CA 1.386 53.422 52.037 0.000 0.000 0.652 362 A CB -0.462 18.540 19.000 0.004 0.000 0.808 362 A HN 0.391 nan 8.150 nan 0.000 0.449 363 A N -0.047 122.771 122.820 -0.004 0.000 1.930 363 A HA 0.237 4.555 4.320 -0.004 0.000 0.217 363 A C 2.451 180.030 177.584 -0.008 0.000 1.175 363 A CA 1.709 53.744 52.037 -0.004 0.000 0.627 363 A CB -0.872 18.123 19.000 -0.008 0.000 0.815 363 A HN 0.961 nan 8.150 nan 0.000 0.443 364 A N -1.176 121.630 122.820 -0.023 0.000 1.933 364 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 364 A C 2.169 179.739 177.584 -0.024 0.000 1.175 364 A CA 1.712 53.725 52.037 -0.040 0.000 0.628 364 A CB -0.487 18.471 19.000 -0.071 0.000 0.814 364 A HN 0.495 nan 8.150 nan 0.000 0.444 365 Q N 0.114 119.907 119.800 -0.012 0.000 2.096 365 Q HA -0.182 4.155 4.340 -0.004 0.000 0.204 365 Q C 2.280 178.294 176.000 0.022 0.000 0.982 365 Q CA 2.570 58.374 55.803 0.002 0.000 0.850 365 Q CB -0.574 28.167 28.738 0.004 0.000 0.901 365 Q HN 0.801 nan 8.270 nan 0.000 0.422 366 T N -1.169 113.398 114.554 0.022 0.000 2.867 366 T HA -0.061 4.287 4.350 -0.004 0.000 0.268 366 T C 1.400 176.125 174.700 0.041 0.000 1.057 366 T CA 1.242 63.362 62.100 0.033 0.000 1.136 366 T CB -0.227 68.658 68.868 0.027 0.000 0.874 366 T HN 0.165 nan 8.240 nan 0.000 0.466 367 N N 2.154 120.876 118.700 0.037 0.000 2.331 367 N HA 0.180 4.918 4.740 -0.004 0.000 0.180 367 N C 2.088 177.642 175.510 0.074 0.000 1.019 367 N CA 1.160 54.243 53.050 0.055 0.000 0.881 367 N CB -0.632 37.883 38.487 0.045 0.000 0.972 367 N HN 0.637 nan 8.380 nan 0.000 0.435 368 A N 1.004 123.863 122.820 0.065 0.000 1.872 368 A HA 0.160 4.477 4.320 -0.004 0.000 0.214 368 A C 2.119 179.770 177.584 0.112 0.000 1.187 368 A CA 1.466 53.562 52.037 0.098 0.000 0.614 368 A CB -0.795 18.259 19.000 0.090 0.000 0.826 368 A HN 0.255 nan 8.150 nan 0.000 0.442 369 A N -0.862 122.015 122.820 0.096 0.000 2.248 369 A HA 0.399 4.717 4.320 -0.004 0.000 0.210 369 A C 1.876 179.504 177.584 0.072 0.000 1.174 369 A CA 1.527 53.617 52.037 0.089 0.000 0.750 369 A CB -0.626 18.421 19.000 0.078 0.000 0.780 369 A HN 0.818 nan 8.150 nan 0.000 0.478 370 A N -0.869 121.994 122.820 0.071 0.000 2.051 370 A HA 0.361 4.679 4.320 -0.004 0.000 0.218 370 A C 1.899 179.520 177.584 0.062 0.000 1.575 370 A CA 0.789 52.863 52.037 0.062 0.000 0.700 370 A CB -0.534 18.503 19.000 0.061 0.000 1.245 370 A HN 0.277 nan 8.150 nan 0.000 0.536 371 M N 0.376 120.020 119.600 0.074 0.000 4.036 371 M HA -0.211 4.267 4.480 -0.004 0.000 0.305 371 M C 2.347 178.679 176.300 0.054 0.000 1.038 371 M CA 2.064 57.402 55.300 0.063 0.000 1.055 371 M CB -1.682 30.973 32.600 0.092 0.000 1.156 371 M HN 0.482 nan 8.290 nan 0.000 0.673 372 A N -0.542 122.323 122.820 0.074 0.000 2.178 372 A HA -0.110 4.207 4.320 -0.004 0.000 0.218 372 A C 2.030 179.644 177.584 0.050 0.000 1.157 372 A CA 2.207 54.281 52.037 0.061 0.000 0.689 372 A CB -1.112 17.935 19.000 0.079 0.000 0.787 372 A HN 0.806 nan 8.150 nan 0.000 0.465 373 T N -3.418 111.171 114.554 0.058 0.000 3.044 373 T HA 0.099 4.447 4.350 -0.004 0.000 0.255 373 T C 1.663 176.390 174.700 0.044 0.000 1.073 373 T CA 0.866 62.997 62.100 0.051 0.000 1.125 373 T CB -0.075 68.830 68.868 0.062 0.000 0.908 373 T HN 0.226 nan 8.240 nan 0.000 0.480 374 L N 0.637 121.884 121.223 0.041 0.000 2.253 374 L HA 0.288 4.626 4.340 -0.004 0.000 0.205 374 L C 2.364 179.250 176.870 0.027 0.000 1.078 374 L CA 1.515 56.375 54.840 0.035 0.000 0.805 374 L CB -0.661 41.416 42.059 0.031 0.000 0.963 374 L HN 0.272 nan 8.230 nan 0.000 0.459 375 E N 1.059 121.270 120.200 0.018 0.000 2.209 375 E HA -0.315 4.032 4.350 -0.004 0.000 0.196 375 E C 1.967 178.578 176.600 0.019 0.000 0.993 375 E CA 1.301 57.704 56.400 0.005 0.000 0.819 375 E CB -0.005 29.694 29.700 -0.002 0.000 0.745 375 E HN 0.506 nan 8.360 nan 0.000 0.477 376 K N 0.336 120.752 120.400 0.028 0.000 2.097 376 K HA -0.171 4.147 4.320 -0.004 0.000 0.206 376 K C 2.318 178.945 176.600 0.045 0.000 1.049 376 K CA 1.019 57.326 56.287 0.034 0.000 0.933 376 K CB -0.128 32.391 32.500 0.033 0.000 0.717 376 K HN 0.123 nan 8.250 nan 0.000 0.442 377 L N 0.859 122.111 121.223 0.050 0.000 2.217 377 L HA -0.035 4.302 4.340 -0.004 0.000 0.211 377 L C 1.762 178.690 176.870 0.097 0.000 1.107 377 L CA 1.099 55.979 54.840 0.068 0.000 0.783 377 L CB -0.091 42.007 42.059 0.064 0.000 0.919 377 L HN 0.210 nan 8.230 nan 0.000 0.442 378 M N -1.119 118.527 119.600 0.076 0.000 2.659 378 M HA -0.033 4.444 4.480 -0.004 0.000 0.243 378 M C 1.676 178.046 176.300 0.117 0.000 1.111 378 M CA 0.706 56.060 55.300 0.090 0.000 1.070 378 M CB -0.912 31.674 32.600 -0.023 0.000 1.525 378 M HN 0.116 nan 8.290 nan 0.000 0.517 379 K N 0.532 120.988 120.400 0.092 0.000 2.155 379 K HA 0.112 4.430 4.320 -0.004 0.000 0.203 379 K C 1.776 178.440 176.600 0.107 0.000 1.052 379 K CA 1.019 57.356 56.287 0.083 0.000 0.948 379 K CB -0.069 32.463 32.500 0.053 0.000 0.728 379 K HN 0.313 nan 8.250 nan 0.000 0.448 380 A N -0.230 122.663 122.820 0.121 0.000 2.209 380 A HA -0.064 4.254 4.320 -0.004 0.000 0.212 380 A C 1.744 179.410 177.584 0.137 0.000 1.158 380 A CA 0.467 52.572 52.037 0.113 0.000 0.742 380 A CB -0.531 18.528 19.000 0.099 0.000 0.790 380 A HN 0.209 nan 8.150 nan 0.000 0.472 381 F N 0.235 120.209 119.950 0.039 0.000 2.407 381 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 381 F C 1.977 177.799 175.800 0.036 0.000 1.097 381 F CA 1.363 59.387 58.000 0.040 0.000 1.422 381 F CB 0.395 39.409 39.000 0.024 0.000 1.067 381 F HN 0.206 nan 8.300 nan 0.000 0.539 382 E N -1.344 118.969 120.200 0.188 0.000 2.307 382 E HA -0.044 4.303 4.350 -0.004 0.000 0.195 382 E C 2.272 178.883 176.600 0.020 0.000 0.975 382 E CA 0.673 57.130 56.400 0.095 0.000 0.878 382 E CB -0.536 29.208 29.700 0.073 0.000 0.845 382 E HN 0.203 nan 8.360 nan 0.000 0.488 383 S N 0.586 116.297 115.700 0.018 0.000 2.368 383 S HA -0.048 4.420 4.470 -0.004 0.000 0.224 383 S C 1.803 176.352 174.600 -0.084 0.000 1.029 383 S CA 0.607 58.781 58.200 -0.045 0.000 0.988 383 S CB -0.009 63.190 63.200 -0.001 0.000 0.838 383 S HN 0.193 nan 8.310 nan 0.000 0.462 384 L N 0.895 122.171 121.223 0.089 0.000 2.558 384 L HA 0.253 4.591 4.340 -0.004 0.000 0.225 384 L C 2.188 179.208 176.870 0.250 0.000 1.128 384 L CA 0.461 55.537 54.840 0.392 0.000 0.868 384 L CB -0.188 42.006 42.059 0.225 0.000 1.006 384 L HN 0.130 nan 8.230 nan 0.000 0.454 385 K N -0.485 119.940 120.400 0.042 0.000 2.167 385 K HA -0.005 4.312 4.320 -0.004 0.000 0.203 385 K C 1.856 178.454 176.600 -0.004 0.000 1.052 385 K CA 1.217 57.517 56.287 0.023 0.000 0.956 385 K CB 0.047 32.567 32.500 0.034 0.000 0.735 385 K HN 0.208 nan 8.250 nan 0.000 0.451 386 S N 0.885 116.523 115.700 -0.104 0.000 2.419 386 S HA -0.072 4.396 4.470 -0.004 0.000 0.233 386 S C 1.603 176.092 174.600 -0.186 0.000 1.016 386 S CA 0.945 59.038 58.200 -0.178 0.000 0.974 386 S CB -0.381 62.656 63.200 -0.271 0.000 0.786 386 S HN 0.258 nan 8.310 nan 0.000 0.492 387 F N 2.077 122.001 119.950 -0.044 0.000 2.161 387 F HA -0.192 4.333 4.527 -0.004 0.000 0.300 387 F C 2.627 178.402 175.800 -0.040 0.000 1.089 387 F CA 1.346 59.319 58.000 -0.044 0.000 1.282 387 F CB -0.930 38.036 39.000 -0.056 0.000 1.010 387 F HN 0.232 nan 8.300 nan 0.000 0.485 388 Q N 0.439 120.319 119.800 0.132 0.000 2.050 388 Q HA -0.217 4.121 4.340 -0.004 0.000 0.202 388 Q C 2.112 178.129 176.000 0.028 0.000 0.980 388 Q CA 1.838 57.678 55.803 0.061 0.000 0.840 388 Q CB -0.695 28.067 28.738 0.040 0.000 0.898 388 Q HN 0.407 nan 8.270 nan 0.000 0.424 389 Q N -0.603 119.199 119.800 0.004 0.000 2.245 389 Q HA -0.139 4.199 4.340 -0.004 0.000 0.201 389 Q C 1.970 177.960 176.000 -0.017 0.000 0.955 389 Q CA 1.368 57.163 55.803 -0.014 0.000 0.870 389 Q CB 0.029 28.748 28.738 -0.032 0.000 0.945 389 Q HN 0.661 nan 8.270 nan 0.000 0.461 390 Q N 0.322 120.111 119.800 -0.017 0.000 2.049 390 Q HA -0.186 4.152 4.340 -0.004 0.000 0.198 390 Q C 1.655 177.663 176.000 0.014 0.000 0.971 390 Q CA 1.447 57.243 55.803 -0.012 0.000 0.833 390 Q CB -0.041 28.682 28.738 -0.024 0.000 0.896 390 Q HN 0.197 nan 8.270 nan 0.000 0.434 391 Q N -0.160 119.662 119.800 0.036 0.000 2.508 391 Q HA -0.080 4.258 4.340 -0.004 0.000 0.214 391 Q C 1.538 177.547 176.000 0.016 0.000 0.979 391 Q CA 1.204 57.027 55.803 0.034 0.000 0.911 391 Q CB 0.221 28.986 28.738 0.045 0.000 0.969 391 Q HN 0.360 nan 8.270 nan 0.000 0.504 392 Q N -1.291 118.514 119.800 0.009 0.000 2.442 392 Q HA 0.123 4.461 4.340 -0.004 0.000 0.228 392 Q C 0.968 176.966 176.000 -0.003 0.000 0.902 392 Q CA 0.565 56.369 55.803 0.002 0.000 0.933 392 Q CB 0.574 29.313 28.738 0.001 0.000 1.071 392 Q HN 0.444 nan 8.270 nan 0.000 0.562 393 Q N 0.127 119.923 119.800 -0.006 0.000 2.282 393 Q HA -0.039 4.299 4.340 -0.004 0.000 0.206 393 Q C 1.417 177.410 176.000 -0.012 0.000 0.878 393 Q CA 0.169 55.965 55.803 -0.011 0.000 0.944 393 Q CB 0.660 29.388 28.738 -0.017 0.000 1.100 393 Q HN 0.215 nan 8.270 nan 0.000 0.509 394 Q N -1.033 118.763 119.800 -0.007 0.000 2.390 394 Q HA 0.005 4.343 4.340 -0.004 0.000 0.216 394 Q C 1.653 177.651 176.000 -0.003 0.000 0.916 394 Q CA 0.599 56.399 55.803 -0.006 0.000 0.911 394 Q CB 0.123 28.859 28.738 -0.003 0.000 1.035 394 Q HN 0.032 nan 8.270 nan 0.000 0.541 395 Q N -0.219 119.581 119.800 -0.001 0.000 2.046 395 Q HA -0.012 4.326 4.340 -0.004 0.000 0.200 395 Q C 0.570 176.568 176.000 -0.003 0.000 0.975 395 Q CA 1.413 57.216 55.803 -0.001 0.000 0.836 395 Q CB 0.074 28.813 28.738 0.001 0.000 0.896 395 Q HN 0.424 nan 8.270 nan 0.000 0.428 396 Q N -2.210 117.588 119.800 -0.004 0.000 3.078 396 Q HA 0.542 4.880 4.340 -0.004 0.000 0.348 396 Q C -1.278 174.717 176.000 -0.008 0.000 0.861 396 Q CA 0.096 55.895 55.803 -0.006 0.000 0.822 396 Q CB 0.881 29.616 28.738 -0.005 0.000 1.395 396 Q HN 0.137 nan 8.270 nan 0.000 0.497 397 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 397 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 397 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 397 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481