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 3iov_1_A 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 QXXXXXXXXX DATA SEQUENCE XXQQPPPPPP PPPPPQ 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 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.513 32.500 0.021 0.000 1.064 2 I N -0.839 119.691 120.570 -0.068 0.000 3.765 2 I HA -0.024 4.145 4.170 -0.001 0.000 0.162 2 I C 1.737 177.818 176.117 -0.060 0.000 0.353 2 I CA 4.621 65.876 61.300 -0.075 0.000 1.248 2 I CB -2.685 35.278 38.000 -0.062 0.000 1.086 2 I HN 2.590 nan 8.210 nan 0.000 0.235 3 E N -1.221 118.954 120.200 -0.042 0.000 3.302 3 E HA 0.279 4.629 4.350 -0.001 0.000 0.430 3 E C 1.288 177.874 176.600 -0.023 0.000 1.543 3 E CA 4.054 60.437 56.400 -0.029 0.000 1.197 3 E CB -2.085 27.593 29.700 -0.036 0.000 1.429 3 E HN 3.595 nan 8.360 nan 0.000 0.455 4 E N -0.126 120.060 120.200 -0.024 0.000 7.068 4 E HA 0.467 4.817 4.350 -0.001 0.000 0.216 4 E C 1.202 177.797 176.600 -0.009 0.000 1.080 4 E CA 1.174 57.563 56.400 -0.017 0.000 1.549 4 E CB -2.472 27.216 29.700 -0.019 0.000 0.929 4 E HN 2.786 nan 8.360 nan 0.000 0.281 5 G N 1.087 109.886 108.800 -0.002 0.000 2.176 5 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.253 5 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.253 5 G C 0.557 175.463 174.900 0.009 0.000 0.979 5 G CA 1.421 46.524 45.100 0.004 0.000 0.641 5 G HN 2.003 nan 8.290 nan 0.000 0.530 6 K N -1.487 118.918 120.400 0.008 0.000 1.763 6 K HA 0.928 5.248 4.320 -0.001 0.000 0.265 6 K C -0.837 175.767 176.600 0.006 0.000 0.886 6 K CA -1.148 55.147 56.287 0.013 0.000 0.737 6 K CB 1.229 33.732 32.500 0.006 0.000 2.312 6 K HN 0.426 nan 8.250 nan 0.000 0.831 7 L N 1.480 122.696 121.223 -0.012 0.000 2.737 7 L HA 0.325 4.664 4.340 -0.001 0.000 0.261 7 L C -1.786 175.055 176.870 -0.049 0.000 0.949 7 L CA -0.830 53.975 54.840 -0.057 0.000 0.952 7 L CB 2.228 44.210 42.059 -0.128 0.000 1.337 7 L HN 0.471 nan 8.230 nan 0.000 0.430 8 V N 5.974 125.870 119.914 -0.029 0.000 2.370 8 V HA 0.592 4.712 4.120 -0.001 0.000 0.283 8 V C -0.319 175.805 176.094 0.049 0.000 1.023 8 V CA -0.173 62.145 62.300 0.030 0.000 0.857 8 V CB 1.508 33.360 31.823 0.049 0.000 0.985 8 V HN 0.535 nan 8.190 nan 0.000 0.443 9 I N 7.140 127.805 120.570 0.160 0.000 2.378 9 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 9 I C -0.984 175.450 176.117 0.528 0.000 0.992 9 I CA -0.456 61.001 61.300 0.262 0.000 1.154 9 I CB 1.612 39.756 38.000 0.240 0.000 1.315 9 I HN 0.543 nan 8.210 nan 0.000 0.448 10 W N 6.709 128.137 121.300 0.214 0.000 2.469 10 W HA 0.494 5.154 4.660 -0.001 0.000 0.320 10 W C 0.231 176.960 176.519 0.350 0.000 1.086 10 W CA -0.546 56.930 57.345 0.217 0.000 1.211 10 W CB 1.155 30.714 29.460 0.166 0.000 1.298 10 W HN 0.380 nan 8.180 nan 0.000 0.525 11 I N 1.588 122.449 120.570 0.484 0.000 4.305 11 I HA 0.469 4.638 4.170 -0.001 0.000 0.258 11 I C -0.856 175.503 176.117 0.403 0.000 0.792 11 I CA -0.001 61.566 61.300 0.445 0.000 2.590 11 I CB 0.583 38.725 38.000 0.236 0.000 1.507 11 I HN 0.284 nan 8.210 nan 0.000 0.504 12 N N -0.055 118.804 118.700 0.265 0.000 4.430 12 N HA 0.212 4.951 4.740 -0.001 0.000 0.181 12 N C -0.736 174.832 175.510 0.097 0.000 1.061 12 N CA 0.201 53.406 53.050 0.258 0.000 1.089 12 N CB 0.652 39.375 38.487 0.394 0.000 1.586 12 N HN 0.571 nan 8.380 nan 0.000 0.881 13 G N 2.641 111.447 108.800 0.012 0.000 2.726 13 G HA2 0.295 4.254 3.960 -0.001 0.000 0.283 13 G HA3 0.295 4.254 3.960 -0.001 0.000 0.283 13 G C 0.206 175.081 174.900 -0.043 0.000 0.689 13 G CA 0.748 45.739 45.100 -0.181 0.000 2.087 13 G HN 0.861 nan 8.290 nan 0.000 0.546 14 D N -1.175 119.253 120.400 0.048 0.000 3.432 14 D HA -0.106 4.533 4.640 -0.001 0.000 0.545 14 D C 0.410 176.772 176.300 0.104 0.000 0.501 14 D CA -0.088 53.961 54.000 0.082 0.000 1.001 14 D CB -0.484 40.345 40.800 0.048 0.000 1.479 14 D HN 0.252 nan 8.370 nan 0.000 0.251 15 K N 1.072 121.547 120.400 0.126 0.000 2.117 15 K HA 0.643 4.962 4.320 -0.001 0.000 0.240 15 K C 1.254 177.924 176.600 0.117 0.000 1.031 15 K CA 0.048 56.391 56.287 0.094 0.000 0.909 15 K CB 0.369 32.906 32.500 0.062 0.000 1.097 15 K HN 0.126 nan 8.250 nan 0.000 0.492 16 G N 1.693 110.506 108.800 0.021 0.000 3.263 16 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.246 16 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.246 16 G C 0.921 175.779 174.900 -0.070 0.000 0.982 16 G CA -0.023 45.044 45.100 -0.056 0.000 1.897 16 G HN 0.647 nan 8.290 nan 0.000 0.624 17 Y N -0.756 119.516 120.300 -0.047 0.000 2.333 17 Y HA -0.164 4.386 4.550 -0.001 0.000 0.290 17 Y C 2.078 177.983 175.900 0.009 0.000 1.144 17 Y CA 1.315 59.402 58.100 -0.021 0.000 1.228 17 Y CB -0.546 37.918 38.460 0.006 0.000 0.985 17 Y HN 0.339 nan 8.280 nan 0.000 0.542 18 N N 0.829 119.188 118.700 -0.568 0.000 2.106 18 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 18 N C 2.236 177.670 175.510 -0.127 0.000 1.029 18 N CA 1.270 54.113 53.050 -0.345 0.000 0.848 18 N CB -0.604 37.628 38.487 -0.425 0.000 1.007 18 N HN 0.542 nan 8.380 nan 0.000 0.423 19 G N 1.204 109.932 108.800 -0.120 0.000 2.442 19 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 19 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 19 G C 1.441 176.339 174.900 -0.004 0.000 1.141 19 G CA 0.501 45.571 45.100 -0.051 0.000 0.763 19 G HN 0.155 nan 8.290 nan 0.000 0.554 20 L N 1.398 122.623 121.223 0.004 0.000 2.056 20 L HA 0.203 4.543 4.340 -0.001 0.000 0.207 20 L C 3.015 179.974 176.870 0.149 0.000 1.078 20 L CA 2.090 56.977 54.840 0.078 0.000 0.749 20 L CB -0.865 41.216 42.059 0.036 0.000 0.901 20 L HN 0.224 nan 8.230 nan 0.000 0.433 21 A N -0.598 122.290 122.820 0.114 0.000 1.933 21 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 21 A C 2.047 179.697 177.584 0.110 0.000 1.175 21 A CA 1.639 53.750 52.037 0.123 0.000 0.628 21 A CB -0.538 18.531 19.000 0.115 0.000 0.814 21 A HN 0.590 nan 8.150 nan 0.000 0.444 22 E N 0.086 120.334 120.200 0.080 0.000 2.110 22 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 22 E C 2.066 178.740 176.600 0.122 0.000 0.988 22 E CA 1.349 57.797 56.400 0.078 0.000 0.804 22 E CB -0.787 28.940 29.700 0.045 0.000 0.745 22 E HN 0.430 nan 8.360 nan 0.000 0.458 23 V N 1.326 121.331 119.914 0.153 0.000 2.626 23 V HA -0.127 3.992 4.120 -0.001 0.000 0.252 23 V C 2.358 178.656 176.094 0.340 0.000 1.067 23 V CA 1.698 64.134 62.300 0.228 0.000 1.081 23 V CB -1.023 30.917 31.823 0.195 0.000 0.686 23 V HN 0.312 nan 8.190 nan 0.000 0.468 24 G N 1.320 110.292 108.800 0.287 0.000 2.414 24 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.215 24 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.215 24 G C 1.487 176.497 174.900 0.184 0.000 1.188 24 G CA 0.708 45.945 45.100 0.228 0.000 0.783 24 G HN 0.543 nan 8.290 nan 0.000 0.537 25 K N 0.611 121.092 120.400 0.134 0.000 2.439 25 K HA 0.106 4.425 4.320 -0.001 0.000 0.197 25 K C 1.903 178.563 176.600 0.101 0.000 1.041 25 K CA 0.384 56.727 56.287 0.095 0.000 0.970 25 K CB -0.035 32.507 32.500 0.070 0.000 0.773 25 K HN 0.142 nan 8.250 nan 0.000 0.479 26 K N 1.234 121.725 120.400 0.151 0.000 2.007 26 K HA -0.029 4.291 4.320 -0.001 0.000 0.206 26 K C 1.923 178.625 176.600 0.169 0.000 1.047 26 K CA 0.767 57.158 56.287 0.173 0.000 0.937 26 K CB -0.491 32.145 32.500 0.227 0.000 0.718 26 K HN 0.146 nan 8.250 nan 0.000 0.438 27 F N 2.562 122.497 119.950 -0.025 0.000 2.171 27 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 27 F C 2.269 177.991 175.800 -0.130 0.000 1.090 27 F CA 1.894 59.716 58.000 -0.297 0.000 1.293 27 F CB -0.233 38.573 39.000 -0.324 0.000 1.013 27 F HN 0.248 nan 8.300 nan 0.000 0.486 28 E N 0.392 120.529 120.200 -0.104 0.000 2.085 28 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 28 E C 2.111 178.597 176.600 -0.190 0.000 0.994 28 E CA 1.587 57.887 56.400 -0.166 0.000 0.801 28 E CB -0.124 29.564 29.700 -0.019 0.000 0.743 28 E HN 0.456 nan 8.360 nan 0.000 0.453 29 K N 0.092 120.430 120.400 -0.102 0.000 2.155 29 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 29 K C 1.759 178.307 176.600 -0.086 0.000 1.052 29 K CA 1.118 57.366 56.287 -0.065 0.000 0.948 29 K CB 0.073 32.569 32.500 -0.007 0.000 0.728 29 K HN 0.214 nan 8.250 nan 0.000 0.448 30 D N 0.010 120.341 120.400 -0.114 0.000 2.183 30 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 30 D C 1.757 177.972 176.300 -0.143 0.000 0.969 30 D CA 1.562 55.523 54.000 -0.065 0.000 0.842 30 D CB 0.372 41.226 40.800 0.090 0.000 0.957 30 D HN 0.344 nan 8.370 nan 0.000 0.484 31 T N -3.313 111.040 114.554 -0.335 0.000 3.111 31 T HA 0.381 4.730 4.350 -0.001 0.000 0.236 31 T C 1.654 176.227 174.700 -0.213 0.000 0.984 31 T CA 0.643 62.564 62.100 -0.298 0.000 1.195 31 T CB 1.086 69.662 68.868 -0.488 0.000 0.929 31 T HN 0.149 nan 8.240 nan 0.000 0.431 32 G N 1.171 109.818 108.800 -0.255 0.000 2.276 32 G HA2 0.043 4.002 3.960 -0.001 0.000 0.177 32 G HA3 0.043 4.002 3.960 -0.001 0.000 0.177 32 G C -0.272 174.554 174.900 -0.123 0.000 1.017 32 G CA -0.489 44.524 45.100 -0.145 0.000 0.750 32 G HN 0.457 nan 8.290 nan 0.000 0.506 33 I N 2.603 123.064 120.570 -0.181 0.000 2.328 33 I HA 0.313 4.483 4.170 -0.001 0.000 0.287 33 I C 0.060 176.168 176.117 -0.015 0.000 1.012 33 I CA -1.203 60.058 61.300 -0.065 0.000 1.195 33 I CB 1.152 39.167 38.000 0.026 0.000 1.350 33 I HN 0.062 nan 8.210 nan 0.000 0.464 34 K N 5.958 126.358 120.400 -0.001 0.000 2.378 34 K HA 0.306 4.626 4.320 -0.001 0.000 0.288 34 K C -0.315 176.303 176.600 0.030 0.000 1.057 34 K CA -0.377 55.919 56.287 0.016 0.000 0.971 34 K CB 0.987 33.494 32.500 0.011 0.000 0.975 34 K HN 0.253 nan 8.250 nan 0.000 0.475 35 V N 3.664 123.602 119.914 0.039 0.000 2.432 35 V HA 0.138 4.257 4.120 -0.001 0.000 0.275 35 V C 0.129 176.232 176.094 0.013 0.000 1.043 35 V CA -0.352 61.939 62.300 -0.014 0.000 0.925 35 V CB 1.413 33.178 31.823 -0.097 0.000 0.985 35 V HN 0.754 nan 8.190 nan 0.000 0.466 36 T N 4.695 119.261 114.554 0.020 0.000 2.797 36 T HA 0.526 4.875 4.350 -0.001 0.000 0.279 36 T C -0.396 174.370 174.700 0.110 0.000 0.991 36 T CA -0.387 61.754 62.100 0.068 0.000 0.979 36 T CB 1.573 70.485 68.868 0.072 0.000 0.943 36 T HN 0.321 nan 8.240 nan 0.000 0.444 37 V N 4.178 124.180 119.914 0.146 0.000 2.334 37 V HA 0.388 4.508 4.120 -0.001 0.000 0.281 37 V C 0.063 176.273 176.094 0.194 0.000 1.016 37 V CA -0.672 61.752 62.300 0.206 0.000 0.832 37 V CB 1.040 33.006 31.823 0.238 0.000 0.999 37 V HN 0.843 nan 8.190 nan 0.000 0.439 38 E N 2.979 123.286 120.200 0.178 0.000 2.244 38 E HA 0.567 4.917 4.350 -0.001 0.000 0.266 38 E C -1.047 175.472 176.600 -0.135 0.000 0.914 38 E CA -0.812 55.563 56.400 -0.043 0.000 0.794 38 E CB 2.076 31.727 29.700 -0.082 0.000 1.210 38 E HN 0.964 nan 8.360 nan 0.000 0.414 39 H N -0.526 118.368 119.070 -0.293 0.000 2.348 39 H HA 0.386 4.942 4.556 -0.001 0.000 0.232 39 H C -2.731 172.382 175.328 -0.359 0.000 1.419 39 H CA -2.277 53.581 56.048 -0.318 0.000 1.416 39 H CB -0.329 29.194 29.762 -0.398 0.000 1.510 39 H HN 0.162 nan 8.280 nan 0.000 0.507 40 P HA 0.060 nan 4.420 nan 0.000 0.273 40 P C -0.025 177.096 177.300 -0.299 0.000 1.250 40 P CA -0.347 62.428 63.100 -0.541 0.000 0.793 40 P CB 0.875 32.018 31.700 -0.929 0.000 1.011 41 D N 0.929 121.190 120.400 -0.230 0.000 2.304 41 D HA 0.055 4.695 4.640 -0.001 0.000 0.250 41 D C 0.349 176.573 176.300 -0.127 0.000 1.107 41 D CA -0.065 53.856 54.000 -0.132 0.000 0.885 41 D CB 0.474 41.214 40.800 -0.100 0.000 1.192 41 D HN 0.205 nan 8.370 nan 0.000 0.436 42 K N 0.955 121.304 120.400 -0.084 0.000 3.078 42 K HA -0.203 4.116 4.320 -0.001 0.000 0.261 42 K C 1.231 177.755 176.600 -0.126 0.000 0.947 42 K CA 0.110 56.348 56.287 -0.083 0.000 0.702 42 K CB -1.590 30.877 32.500 -0.055 0.000 1.318 42 K HN 0.463 nan 8.250 nan 0.000 0.473 43 L N -1.353 119.764 121.223 -0.176 0.000 2.187 43 L HA -0.151 4.188 4.340 -0.001 0.000 0.213 43 L C 1.955 178.767 176.870 -0.097 0.000 1.100 43 L CA 1.917 56.682 54.840 -0.124 0.000 0.765 43 L CB -0.628 41.350 42.059 -0.135 0.000 0.904 43 L HN 0.406 nan 8.230 nan 0.000 0.437 44 E N 0.162 120.125 120.200 -0.395 0.000 2.219 44 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 44 E C 1.551 178.124 176.600 -0.045 0.000 0.998 44 E CA 1.626 57.783 56.400 -0.404 0.000 0.818 44 E CB -0.306 29.004 29.700 -0.650 0.000 0.741 44 E HN 0.627 nan 8.360 nan 0.000 0.477 45 E N 0.889 121.061 120.200 -0.046 0.000 2.201 45 E HA 0.072 4.422 4.350 -0.001 0.000 0.193 45 E C 1.750 178.349 176.600 -0.001 0.000 0.957 45 E CA 0.568 56.962 56.400 -0.012 0.000 0.858 45 E CB 0.152 29.837 29.700 -0.025 0.000 0.816 45 E HN 0.156 nan 8.360 nan 0.000 0.475 46 K N -0.187 120.232 120.400 0.032 0.000 2.057 46 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 46 K C 1.990 178.678 176.600 0.146 0.000 1.049 46 K CA 1.112 57.451 56.287 0.088 0.000 0.931 46 K CB -0.298 32.264 32.500 0.103 0.000 0.714 46 K HN 0.079 nan 8.250 nan 0.000 0.440 47 F N 2.326 122.314 119.950 0.063 0.000 2.043 47 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 47 F C -1.129 174.484 175.800 -0.312 0.000 1.121 47 F CA 1.473 59.400 58.000 -0.123 0.000 1.199 47 F CB -0.901 37.987 39.000 -0.187 0.000 0.968 47 F HN 0.017 nan 8.300 nan 0.000 0.478 48 P HA -0.096 nan 4.420 nan 0.000 0.239 48 P C 0.785 177.916 177.300 -0.282 0.000 1.184 48 P CA 1.150 64.022 63.100 -0.379 0.000 0.760 48 P CB 0.019 31.542 31.700 -0.295 0.000 0.884 49 Q N -0.759 118.907 119.800 -0.224 0.000 2.063 49 Q HA -0.053 4.287 4.340 -0.001 0.000 0.194 49 Q C 2.061 177.929 176.000 -0.219 0.000 0.974 49 Q CA 1.234 56.928 55.803 -0.180 0.000 0.827 49 Q CB -0.927 27.742 28.738 -0.115 0.000 0.902 49 Q HN 0.119 nan 8.270 nan 0.000 0.462 50 V N -1.592 118.187 119.914 -0.226 0.000 2.667 50 V HA 0.020 4.140 4.120 -0.001 0.000 0.252 50 V C 1.989 177.850 176.094 -0.389 0.000 1.065 50 V CA 1.438 63.593 62.300 -0.241 0.000 1.083 50 V CB -1.199 30.538 31.823 -0.145 0.000 0.692 50 V HN 0.289 nan 8.190 nan 0.000 0.468 51 A N 0.929 123.366 122.820 -0.637 0.000 1.930 51 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 51 A C 2.427 179.723 177.584 -0.479 0.000 1.175 51 A CA 1.826 53.392 52.037 -0.785 0.000 0.627 51 A CB -0.929 17.148 19.000 -1.537 0.000 0.815 51 A HN 0.890 nan 8.150 nan 0.000 0.443 52 A N -0.304 122.282 122.820 -0.390 0.000 2.125 52 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 52 A C 2.181 179.650 177.584 -0.193 0.000 1.156 52 A CA 2.175 54.058 52.037 -0.255 0.000 0.671 52 A CB -0.936 17.938 19.000 -0.210 0.000 0.794 52 A HN 0.773 nan 8.150 nan 0.000 0.459 53 T N -5.597 108.837 114.554 -0.199 0.000 3.040 53 T HA 0.430 4.780 4.350 -0.001 0.000 0.250 53 T C 1.231 175.845 174.700 -0.142 0.000 1.058 53 T CA 1.055 63.067 62.100 -0.146 0.000 0.988 53 T CB 0.339 69.131 68.868 -0.127 0.000 0.993 53 T HN 1.630 nan 8.240 nan 0.000 0.519 54 G N 0.980 109.671 108.800 -0.181 0.000 2.134 54 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.209 54 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.209 54 G C -0.478 174.320 174.900 -0.170 0.000 0.993 54 G CA 0.006 45.009 45.100 -0.162 0.000 0.669 54 G HN 0.575 nan 8.290 nan 0.000 0.519 55 D N -0.318 119.955 120.400 -0.211 0.000 2.627 55 D HA 0.727 5.366 4.640 -0.001 0.000 0.259 55 D C 0.991 177.100 176.300 -0.319 0.000 1.164 55 D CA 0.821 54.699 54.000 -0.205 0.000 1.087 55 D CB 0.933 41.644 40.800 -0.150 0.000 1.217 55 D HN 1.379 nan 8.370 nan 0.000 0.630 56 G N 0.103 108.716 108.800 -0.311 0.000 2.660 56 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.247 56 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.247 56 G C -2.808 171.761 174.900 -0.551 0.000 1.328 56 G CA -0.808 43.957 45.100 -0.558 0.000 0.884 56 G HN 0.451 nan 8.290 nan 0.000 0.531 57 P HA 0.329 nan 4.420 nan 0.000 0.276 57 P C 0.008 177.157 177.300 -0.253 0.000 1.252 57 P CA -0.168 62.578 63.100 -0.589 0.000 0.802 57 P CB 0.906 32.044 31.700 -0.936 0.000 1.035 58 D N 0.206 120.518 120.400 -0.147 0.000 2.103 58 D HA 0.003 4.642 4.640 -0.001 0.000 0.199 58 D C 1.038 177.314 176.300 -0.041 0.000 0.978 58 D CA 1.426 55.379 54.000 -0.079 0.000 0.829 58 D CB 0.136 40.898 40.800 -0.064 0.000 0.981 58 D HN 0.480 nan 8.370 nan 0.000 0.464 59 I N -2.040 118.509 120.570 -0.035 0.000 2.785 59 I HA 0.576 4.745 4.170 -0.001 0.000 0.302 59 I C -1.278 174.830 176.117 -0.015 0.000 1.069 59 I CA -1.229 60.054 61.300 -0.028 0.000 1.045 59 I CB 2.834 40.823 38.000 -0.019 0.000 1.236 59 I HN -0.288 nan 8.210 nan 0.000 0.429 60 I N 4.550 125.068 120.570 -0.087 0.000 2.499 60 I HA 0.520 4.690 4.170 -0.001 0.000 0.288 60 I C -1.766 174.413 176.117 0.102 0.000 1.048 60 I CA -0.291 61.012 61.300 0.005 0.000 1.062 60 I CB 1.690 39.458 38.000 -0.388 0.000 1.238 60 I HN 0.505 nan 8.210 nan 0.000 0.426 61 F N 7.846 128.006 119.950 0.350 0.000 2.371 61 F HA 0.511 5.037 4.527 -0.001 0.000 0.363 61 F C -0.352 175.744 175.800 0.493 0.000 1.122 61 F CA 0.076 58.287 58.000 0.351 0.000 1.129 61 F CB 0.765 39.930 39.000 0.276 0.000 1.173 61 F HN 0.410 nan 8.300 nan 0.000 0.489 62 W N 1.904 123.312 121.300 0.180 0.000 2.989 62 W HA 0.606 5.266 4.660 -0.001 0.000 0.344 62 W C -1.348 175.025 176.519 -0.243 0.000 1.233 62 W CA -1.450 55.929 57.345 0.057 0.000 1.187 62 W CB 1.712 31.299 29.460 0.211 0.000 1.443 62 W HN 0.429 nan 8.180 nan 0.000 0.573 63 A N 1.690 124.133 122.820 -0.629 0.000 2.491 63 A HA 0.062 4.381 4.320 -0.001 0.000 0.261 63 A C 0.930 178.311 177.584 -0.338 0.000 1.101 63 A CA 0.911 52.688 52.037 -0.433 0.000 0.772 63 A CB -0.332 18.381 19.000 -0.478 0.000 1.043 63 A HN 0.831 nan 8.150 nan 0.000 0.501 64 H N 1.657 120.444 119.070 -0.472 0.000 2.496 64 H HA -0.272 4.283 4.556 -0.001 0.000 0.296 64 H C 1.212 176.478 175.328 -0.103 0.000 1.107 64 H CA 2.028 57.844 56.048 -0.388 0.000 1.263 64 H CB -0.316 29.306 29.762 -0.234 0.000 1.369 64 H HN 0.795 nan 8.280 nan 0.000 0.541 65 D N 0.603 120.532 120.400 -0.785 0.000 2.158 65 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 65 D C 2.154 178.330 176.300 -0.207 0.000 0.995 65 D CA 1.430 55.084 54.000 -0.577 0.000 0.846 65 D CB -0.166 40.386 40.800 -0.413 0.000 0.941 65 D HN 0.459 nan 8.370 nan 0.000 0.456 66 R N -1.728 118.728 120.500 -0.073 0.000 2.312 66 R HA 0.140 4.479 4.340 -0.001 0.000 0.205 66 R C 0.988 177.163 176.300 -0.209 0.000 0.904 66 R CA -0.196 55.874 56.100 -0.050 0.000 1.052 66 R CB 0.004 30.338 30.300 0.057 0.000 1.014 66 R HN 0.185 nan 8.270 nan 0.000 0.503 67 F N 0.182 119.908 119.950 -0.373 0.000 2.546 67 F HA 0.046 4.573 4.527 -0.001 0.000 0.298 67 F C 2.206 177.901 175.800 -0.175 0.000 1.120 67 F CA 0.753 58.545 58.000 -0.346 0.000 1.456 67 F CB -0.588 38.335 39.000 -0.127 0.000 1.088 67 F HN 0.075 nan 8.300 nan 0.000 0.572 68 G N -0.282 108.558 108.800 0.067 0.000 2.421 68 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 68 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 68 G C 2.075 176.925 174.900 -0.083 0.000 1.171 68 G CA 0.779 45.924 45.100 0.076 0.000 0.775 68 G HN 0.470 nan 8.290 nan 0.000 0.543 69 G N -0.760 108.063 108.800 0.039 0.000 2.484 69 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.218 69 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.218 69 G C 1.545 176.551 174.900 0.177 0.000 1.130 69 G CA 0.657 45.821 45.100 0.105 0.000 0.784 69 G HN 0.378 nan 8.290 nan 0.000 0.543 70 Y N 0.981 121.196 120.300 -0.142 0.000 2.243 70 Y HA 0.233 4.783 4.550 -0.001 0.000 0.293 70 Y C 2.984 178.741 175.900 -0.239 0.000 1.124 70 Y CA -0.068 57.929 58.100 -0.172 0.000 1.159 70 Y CB -0.941 37.338 38.460 -0.300 0.000 1.008 70 Y HN 0.230 nan 8.280 nan 0.000 0.527 71 A N -0.295 122.409 122.820 -0.194 0.000 1.969 71 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 71 A C 2.246 179.585 177.584 -0.409 0.000 1.169 71 A CA 1.648 53.469 52.037 -0.361 0.000 0.635 71 A CB -0.635 18.014 19.000 -0.584 0.000 0.810 71 A HN 0.507 nan 8.150 nan 0.000 0.445 72 Q N -0.875 118.643 119.800 -0.469 0.000 2.137 72 Q HA -0.053 4.286 4.340 -0.001 0.000 0.198 72 Q C 1.879 177.837 176.000 -0.069 0.000 0.960 72 Q CA 1.326 57.007 55.803 -0.204 0.000 0.847 72 Q CB -0.127 28.576 28.738 -0.059 0.000 0.915 72 Q HN 0.506 nan 8.270 nan 0.000 0.448 73 S N -0.724 114.936 115.700 -0.067 0.000 2.603 73 S HA 0.076 4.545 4.470 -0.001 0.000 0.229 73 S C 0.813 175.371 174.600 -0.070 0.000 0.972 73 S CA 0.704 58.872 58.200 -0.053 0.000 0.935 73 S CB -0.452 62.712 63.200 -0.060 0.000 0.769 73 S HN 0.717 nan 8.310 nan 0.000 0.536 74 G N 0.869 109.624 108.800 -0.074 0.000 2.221 74 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.265 74 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.265 74 G C 0.456 175.307 174.900 -0.082 0.000 1.041 74 G CA 0.602 45.661 45.100 -0.067 0.000 0.807 74 G HN 0.552 nan 8.290 nan 0.000 0.502 75 L N -1.572 119.597 121.223 -0.089 0.000 2.463 75 L HA 0.401 4.740 4.340 -0.001 0.000 0.219 75 L C 1.526 178.371 176.870 -0.040 0.000 1.088 75 L CA 0.201 54.980 54.840 -0.101 0.000 0.849 75 L CB -0.055 41.920 42.059 -0.140 0.000 1.012 75 L HN 0.202 nan 8.230 nan 0.000 0.468 76 L N 0.179 121.379 121.223 -0.039 0.000 2.344 76 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 76 L C 0.112 176.962 176.870 -0.034 0.000 1.035 76 L CA -0.567 54.249 54.840 -0.039 0.000 0.807 76 L CB 1.593 43.594 42.059 -0.096 0.000 1.237 76 L HN -0.057 nan 8.230 nan 0.000 0.442 77 A N 1.392 124.200 122.820 -0.020 0.000 2.306 77 A HA 0.376 4.695 4.320 -0.001 0.000 0.330 77 A C -0.372 177.207 177.584 -0.009 0.000 1.146 77 A CA -0.527 51.502 52.037 -0.014 0.000 0.827 77 A CB 0.945 19.939 19.000 -0.010 0.000 1.178 77 A HN 0.748 nan 8.150 nan 0.000 0.490 78 E N 1.003 121.198 120.200 -0.008 0.000 2.344 78 E HA 0.338 4.687 4.350 -0.001 0.000 0.270 78 E C -0.294 176.290 176.600 -0.028 0.000 1.021 78 E CA -0.141 56.251 56.400 -0.013 0.000 0.887 78 E CB 0.337 30.032 29.700 -0.008 0.000 0.997 78 E HN 0.536 nan 8.360 nan 0.000 0.429 79 I N 0.629 121.162 120.570 -0.062 0.000 2.918 79 I HA 0.476 4.645 4.170 -0.001 0.000 0.316 79 I C -0.285 175.774 176.117 -0.098 0.000 1.001 79 I CA -0.673 60.570 61.300 -0.095 0.000 1.142 79 I CB 1.854 39.701 38.000 -0.256 0.000 1.356 79 I HN 0.296 nan 8.210 nan 0.000 0.524 80 T N 0.310 114.819 114.554 -0.075 0.000 3.201 80 T HA 0.434 4.784 4.350 -0.001 0.000 0.338 80 T C -2.705 171.968 174.700 -0.046 0.000 1.095 80 T CA -0.981 61.078 62.100 -0.069 0.000 1.426 80 T CB 0.187 69.032 68.868 -0.038 0.000 0.956 80 T HN 0.454 nan 8.240 nan 0.000 0.551 81 P HA 0.372 nan 4.420 nan 0.000 0.287 81 P C -0.153 177.154 177.300 0.013 0.000 1.281 81 P CA -0.393 62.712 63.100 0.009 0.000 0.781 81 P CB 0.473 32.244 31.700 0.118 0.000 0.903 82 D N 1.527 121.962 120.400 0.057 0.000 2.400 82 D HA -0.034 4.606 4.640 -0.001 0.000 0.238 82 D C 1.236 177.589 176.300 0.089 0.000 1.157 82 D CA -0.407 53.628 54.000 0.059 0.000 0.889 82 D CB 0.848 41.687 40.800 0.065 0.000 1.199 82 D HN 0.049 nan 8.370 nan 0.000 0.436 83 K N 1.503 121.928 120.400 0.041 0.000 2.107 83 K HA -0.282 4.038 4.320 -0.001 0.000 0.211 83 K C 1.949 178.592 176.600 0.071 0.000 1.049 83 K CA 1.672 57.977 56.287 0.031 0.000 0.927 83 K CB -0.767 31.742 32.500 0.015 0.000 0.714 83 K HN 0.681 nan 8.250 nan 0.000 0.452 84 A N -0.155 122.722 122.820 0.094 0.000 1.930 84 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 84 A C 2.108 179.781 177.584 0.148 0.000 1.175 84 A CA 1.233 53.330 52.037 0.101 0.000 0.627 84 A CB -0.642 18.414 19.000 0.093 0.000 0.815 84 A HN 0.385 nan 8.150 nan 0.000 0.443 85 F N 0.404 120.400 119.950 0.077 0.000 2.206 85 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 85 F C 2.561 178.506 175.800 0.243 0.000 1.090 85 F CA 1.600 59.685 58.000 0.141 0.000 1.323 85 F CB -0.061 39.034 39.000 0.157 0.000 1.028 85 F HN 0.202 nan 8.300 nan 0.000 0.492 86 Q N 0.321 120.312 119.800 0.318 0.000 2.045 86 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 86 Q C 1.742 177.948 176.000 0.343 0.000 0.991 86 Q CA 2.034 57.995 55.803 0.264 0.000 0.851 86 Q CB -0.790 27.904 28.738 -0.072 0.000 0.911 86 Q HN 0.417 nan 8.270 nan 0.000 0.418 87 D N 0.332 120.819 120.400 0.145 0.000 2.309 87 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 87 D C 1.552 177.847 176.300 -0.008 0.000 0.968 87 D CA 0.743 54.790 54.000 0.078 0.000 0.882 87 D CB -0.071 40.751 40.800 0.037 0.000 0.918 87 D HN 0.156 nan 8.370 nan 0.000 0.503 88 K N -0.361 119.993 120.400 -0.077 0.000 2.365 88 K HA 0.029 4.348 4.320 -0.001 0.000 0.199 88 K C 0.538 176.990 176.600 -0.247 0.000 1.045 88 K CA 0.379 56.541 56.287 -0.210 0.000 0.962 88 K CB 0.295 32.562 32.500 -0.388 0.000 0.759 88 K HN 0.156 nan 8.250 nan 0.000 0.469 89 L N -0.009 121.106 121.223 -0.181 0.000 2.331 89 L HA 0.281 4.621 4.340 -0.001 0.000 0.268 89 L C -0.273 176.471 176.870 -0.210 0.000 1.015 89 L CA -1.278 53.411 54.840 -0.251 0.000 0.807 89 L CB 0.526 42.318 42.059 -0.446 0.000 1.293 89 L HN -0.102 nan 8.230 nan 0.000 0.451 90 Y N 2.088 122.282 120.300 -0.177 0.000 2.544 90 Y HA 0.025 4.574 4.550 -0.001 0.000 0.330 90 Y C -1.204 174.646 175.900 -0.082 0.000 1.136 90 Y CA -1.063 57.008 58.100 -0.049 0.000 1.417 90 Y CB 0.166 38.650 38.460 0.040 0.000 1.229 90 Y HN 0.399 nan 8.280 nan 0.000 0.532 91 P HA -0.290 nan 4.420 nan 0.000 0.216 91 P C 1.443 178.904 177.300 0.268 0.000 1.154 91 P CA 1.828 65.104 63.100 0.293 0.000 0.865 91 P CB -0.232 31.637 31.700 0.282 0.000 0.789 92 F N 0.679 120.711 119.950 0.137 0.000 2.407 92 F HA -0.043 4.483 4.527 -0.001 0.000 0.299 92 F C 1.979 177.795 175.800 0.027 0.000 1.097 92 F CA 1.432 59.489 58.000 0.094 0.000 1.422 92 F CB -1.939 37.102 39.000 0.069 0.000 1.067 92 F HN -0.088 nan 8.300 nan 0.000 0.539 93 T N -3.143 110.893 114.554 -0.863 0.000 2.951 93 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 93 T C 1.550 176.017 174.700 -0.387 0.000 1.073 93 T CA 0.975 62.601 62.100 -0.789 0.000 1.134 93 T CB -1.181 67.177 68.868 -0.850 0.000 0.884 93 T HN 0.613 nan 8.240 nan 0.000 0.479 94 W N 1.919 123.139 121.300 -0.134 0.000 2.374 94 W HA 0.012 4.671 4.660 -0.001 0.000 0.288 94 W C 1.874 178.381 176.519 -0.020 0.000 1.218 94 W CA 0.178 57.498 57.345 -0.043 0.000 1.245 94 W CB -0.083 29.384 29.460 0.012 0.000 1.126 94 W HN 0.235 nan 8.180 nan 0.000 0.545 95 D N -0.062 120.457 120.400 0.198 0.000 2.263 95 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 95 D C 2.078 178.364 176.300 -0.023 0.000 0.971 95 D CA 1.404 55.472 54.000 0.113 0.000 0.867 95 D CB -0.497 40.347 40.800 0.075 0.000 0.929 95 D HN 0.160 nan 8.370 nan 0.000 0.492 96 A N 0.285 123.056 122.820 -0.082 0.000 2.067 96 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 96 A C 1.673 179.281 177.584 0.041 0.000 1.156 96 A CA 0.694 52.617 52.037 -0.190 0.000 0.683 96 A CB 0.093 18.697 19.000 -0.660 0.000 0.808 96 A HN 0.182 nan 8.150 nan 0.000 0.455 97 V N -2.449 117.522 119.914 0.094 0.000 2.933 97 V HA 0.494 4.613 4.120 -0.001 0.000 0.374 97 V C 0.041 176.272 176.094 0.227 0.000 1.321 97 V CA -0.552 61.859 62.300 0.185 0.000 1.290 97 V CB -0.877 31.042 31.823 0.160 0.000 1.346 97 V HN 0.360 nan 8.190 nan 0.000 0.560 98 R N 0.533 121.171 120.500 0.229 0.000 2.637 98 R HA 0.672 5.011 4.340 -0.001 0.000 0.291 98 R C -1.996 174.471 176.300 0.277 0.000 0.963 98 R CA -0.788 55.443 56.100 0.219 0.000 0.901 98 R CB 2.099 32.514 30.300 0.191 0.000 1.160 98 R HN 0.459 nan 8.270 nan 0.000 0.457 99 Y N 3.723 124.085 120.300 0.104 0.000 2.361 99 Y HA 0.187 4.736 4.550 -0.001 0.000 0.328 99 Y C -0.603 175.333 175.900 0.061 0.000 1.044 99 Y CA -0.751 57.405 58.100 0.095 0.000 1.085 99 Y CB 1.481 39.998 38.460 0.095 0.000 1.194 99 Y HN 0.823 nan 8.280 nan 0.000 0.438 100 N N 3.749 122.378 118.700 -0.119 0.000 2.710 100 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 100 N C 0.961 176.471 175.510 -0.001 0.000 1.059 100 N CA 1.813 54.832 53.050 -0.051 0.000 0.720 100 N CB -1.163 37.349 38.487 0.042 0.000 0.983 100 N HN 1.332 nan 8.380 nan 0.000 0.544 101 G N -1.597 107.201 108.800 -0.003 0.000 2.199 101 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.254 101 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.254 101 G C 0.030 174.943 174.900 0.022 0.000 0.982 101 G CA 0.773 45.871 45.100 -0.004 0.000 0.632 101 G HN 0.504 nan 8.290 nan 0.000 0.529 102 K N 0.080 120.516 120.400 0.061 0.000 2.138 102 K HA 0.610 4.930 4.320 -0.001 0.000 0.263 102 K C -0.270 176.378 176.600 0.079 0.000 0.965 102 K CA -1.085 55.235 56.287 0.056 0.000 0.868 102 K CB 1.530 34.067 32.500 0.063 0.000 1.083 102 K HN -0.012 nan 8.250 nan 0.000 0.443 103 L N 4.050 125.288 121.223 0.026 0.000 2.360 103 L HA 0.131 4.470 4.340 -0.001 0.000 0.276 103 L C 0.673 177.562 176.870 0.033 0.000 1.121 103 L CA 0.420 55.276 54.840 0.026 0.000 0.845 103 L CB 0.465 42.476 42.059 -0.080 0.000 1.143 103 L HN 0.629 nan 8.230 nan 0.000 0.452 104 I N 0.737 121.363 120.570 0.093 0.000 4.050 104 I HA 0.787 4.956 4.170 -0.001 0.000 0.327 104 I C 0.230 176.428 176.117 0.137 0.000 1.473 104 I CA -0.040 61.316 61.300 0.094 0.000 1.124 104 I CB 0.351 38.419 38.000 0.114 0.000 1.129 104 I HN 0.444 nan 8.210 nan 0.000 0.428 105 A N -0.240 122.641 122.820 0.101 0.000 2.489 105 A HA 0.654 4.973 4.320 -0.001 0.000 0.293 105 A C -2.152 175.456 177.584 0.039 0.000 1.004 105 A CA -0.547 51.575 52.037 0.141 0.000 0.626 105 A CB 0.286 19.527 19.000 0.402 0.000 1.345 105 A HN 0.103 nan 8.150 nan 0.000 0.447 106 Y N 1.180 121.583 120.300 0.172 0.000 2.328 106 Y HA 0.511 5.061 4.550 -0.001 0.000 0.337 106 Y C -2.022 173.883 175.900 0.008 0.000 1.008 106 Y CA -2.050 56.146 58.100 0.161 0.000 1.129 106 Y CB 1.501 40.057 38.460 0.160 0.000 1.185 106 Y HN 0.434 nan 8.280 nan 0.000 0.476 107 P HA 0.127 nan 4.420 nan 0.000 0.275 107 P C -0.082 177.188 177.300 -0.049 0.000 1.227 107 P CA 0.181 63.205 63.100 -0.127 0.000 0.781 107 P CB 1.734 33.221 31.700 -0.355 0.000 0.906 108 I N 0.663 121.221 120.570 -0.020 0.000 3.674 108 I HA 0.289 4.459 4.170 -0.001 0.000 0.248 108 I C 1.047 177.169 176.117 0.009 0.000 1.134 108 I CA 0.187 61.514 61.300 0.045 0.000 1.519 108 I CB -1.066 37.030 38.000 0.159 0.000 1.598 108 I HN 0.281 nan 8.210 nan 0.000 0.442 109 A N 1.341 124.158 122.820 -0.005 0.000 2.380 109 A HA 0.739 5.058 4.320 -0.001 0.000 0.315 109 A C -0.844 176.718 177.584 -0.036 0.000 1.101 109 A CA -0.359 51.676 52.037 -0.003 0.000 0.771 109 A CB 1.938 20.950 19.000 0.019 0.000 1.287 109 A HN -0.035 nan 8.150 nan 0.000 0.436 110 V N 0.930 120.835 119.914 -0.014 0.000 2.555 110 V HA 0.599 4.718 4.120 -0.001 0.000 0.302 110 V C -0.243 175.876 176.094 0.042 0.000 1.038 110 V CA -0.419 61.883 62.300 0.004 0.000 0.887 110 V CB 1.610 33.448 31.823 0.026 0.000 0.991 110 V HN 0.972 nan 8.190 nan 0.000 0.434 111 E N 2.455 122.701 120.200 0.077 0.000 2.316 111 E HA 0.710 5.060 4.350 -0.001 0.000 0.254 111 E C -1.000 175.706 176.600 0.176 0.000 0.902 111 E CA -0.329 56.135 56.400 0.108 0.000 0.801 111 E CB 1.589 31.370 29.700 0.135 0.000 1.270 111 E HN 0.932 nan 8.360 nan 0.000 0.414 112 A N 4.508 127.402 122.820 0.123 0.000 2.435 112 A HA 0.541 4.860 4.320 -0.001 0.000 0.304 112 A C -0.735 176.870 177.584 0.036 0.000 1.064 112 A CA -0.716 51.402 52.037 0.135 0.000 0.727 112 A CB 0.953 20.016 19.000 0.105 0.000 1.284 112 A HN 0.673 nan 8.150 nan 0.000 0.415 113 L N 1.786 123.016 121.223 0.011 0.000 2.514 113 L HA 0.185 4.524 4.340 -0.001 0.000 0.280 113 L C 0.619 177.450 176.870 -0.064 0.000 1.223 113 L CA 0.346 55.127 54.840 -0.097 0.000 0.864 113 L CB 0.649 42.604 42.059 -0.174 0.000 1.118 113 L HN 0.837 nan 8.230 nan 0.000 0.494 114 S N 2.682 118.338 115.700 -0.073 0.000 2.841 114 S HA 0.582 5.052 4.470 -0.001 0.000 0.318 114 S C -0.986 173.596 174.600 -0.029 0.000 1.127 114 S CA -0.719 57.472 58.200 -0.016 0.000 0.883 114 S CB 1.967 65.204 63.200 0.062 0.000 1.271 114 S HN 0.443 nan 8.310 nan 0.000 0.567 115 L N 2.285 123.510 121.223 0.002 0.000 2.345 115 L HA 0.576 4.915 4.340 -0.001 0.000 0.274 115 L C -1.886 175.032 176.870 0.080 0.000 0.999 115 L CA -0.494 54.341 54.840 -0.008 0.000 0.849 115 L CB 0.361 42.389 42.059 -0.051 0.000 1.220 115 L HN 0.601 nan 8.230 nan 0.000 0.422 116 I N 6.563 127.130 120.570 -0.005 0.000 2.331 116 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 116 I C -0.586 175.550 176.117 0.032 0.000 0.998 116 I CA -0.281 60.989 61.300 -0.049 0.000 1.267 116 I CB 1.232 39.082 38.000 -0.250 0.000 1.386 116 I HN 0.441 nan 8.210 nan 0.000 0.476 117 Y N 4.033 124.400 120.300 0.112 0.000 2.499 117 Y HA 0.576 5.125 4.550 -0.001 0.000 0.347 117 Y C -0.441 175.654 175.900 0.325 0.000 0.987 117 Y CA -1.593 56.632 58.100 0.207 0.000 1.044 117 Y CB 0.758 39.266 38.460 0.080 0.000 1.245 117 Y HN 0.469 nan 8.280 nan 0.000 0.461 118 N N 2.578 121.531 118.700 0.422 0.000 2.442 118 N HA 0.078 4.817 4.740 -0.001 0.000 0.265 118 N C 0.248 175.868 175.510 0.183 0.000 1.138 118 N CA 0.039 53.197 53.050 0.180 0.000 0.956 118 N CB 1.307 39.803 38.487 0.014 0.000 1.067 118 N HN 0.850 nan 8.380 nan 0.000 0.474 119 K N 1.888 122.344 120.400 0.094 0.000 2.211 119 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 119 K C 0.824 177.469 176.600 0.074 0.000 1.050 119 K CA 1.100 57.458 56.287 0.118 0.000 0.945 119 K CB 0.305 32.822 32.500 0.029 0.000 0.732 119 K HN 0.583 nan 8.250 nan 0.000 0.451 120 D N 0.232 120.652 120.400 0.034 0.000 2.110 120 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 120 D C 1.806 178.119 176.300 0.021 0.000 0.975 120 D CA 1.071 55.079 54.000 0.013 0.000 0.839 120 D CB -0.009 40.784 40.800 -0.012 0.000 0.996 120 D HN 0.140 nan 8.370 nan 0.000 0.464 121 L N -0.176 121.063 121.223 0.026 0.000 2.217 121 L HA -0.009 4.330 4.340 -0.001 0.000 0.211 121 L C 0.680 177.576 176.870 0.043 0.000 1.107 121 L CA 0.411 55.268 54.840 0.028 0.000 0.783 121 L CB 0.231 42.305 42.059 0.024 0.000 0.919 121 L HN -0.022 nan 8.230 nan 0.000 0.442 122 L N -0.279 120.988 121.223 0.072 0.000 2.549 122 L HA 0.321 4.660 4.340 -0.001 0.000 0.260 122 L C -2.031 174.888 176.870 0.080 0.000 1.109 122 L CA -1.107 53.769 54.840 0.060 0.000 0.900 122 L CB 1.119 43.215 42.059 0.062 0.000 1.119 122 L HN -0.297 nan 8.230 nan 0.000 0.471 123 P HA -0.148 nan 4.420 nan 0.000 0.213 123 P C -0.157 177.147 177.300 0.006 0.000 1.170 123 P CA 0.996 64.128 63.100 0.054 0.000 0.898 123 P CB 0.167 31.878 31.700 0.018 0.000 0.787 124 N N 0.462 119.119 118.700 -0.073 0.000 2.457 124 N HA 0.205 4.944 4.740 -0.001 0.000 0.250 124 N C -2.365 172.991 175.510 -0.255 0.000 0.982 124 N CA -1.619 51.338 53.050 -0.154 0.000 0.941 124 N CB 1.394 39.821 38.487 -0.100 0.000 1.120 124 N HN -0.021 nan 8.380 nan 0.000 0.505 125 P HA 0.250 nan 4.420 nan 0.000 0.275 125 P C -2.745 174.368 177.300 -0.311 0.000 1.228 125 P CA -1.085 61.702 63.100 -0.523 0.000 0.786 125 P CB 0.432 31.538 31.700 -0.991 0.000 0.927 126 P HA 0.152 nan 4.420 nan 0.000 0.271 126 P C 0.212 177.384 177.300 -0.214 0.000 1.216 126 P CA -0.116 62.872 63.100 -0.186 0.000 0.771 126 P CB 0.846 32.454 31.700 -0.153 0.000 0.864 127 K N 0.323 120.621 120.400 -0.170 0.000 2.374 127 K HA 0.177 4.497 4.320 -0.001 0.000 0.196 127 K C 0.539 177.043 176.600 -0.160 0.000 1.023 127 K CA 0.323 56.512 56.287 -0.164 0.000 1.103 127 K CB 0.396 32.827 32.500 -0.116 0.000 0.848 127 K HN 0.408 nan 8.250 nan 0.000 0.528 128 T N -1.236 113.223 114.554 -0.158 0.000 2.909 128 T HA 0.272 4.621 4.350 -0.001 0.000 0.299 128 T C -0.191 174.463 174.700 -0.077 0.000 1.073 128 T CA -0.658 61.386 62.100 -0.092 0.000 0.999 128 T CB 0.601 69.457 68.868 -0.020 0.000 1.098 128 T HN 0.109 nan 8.240 nan 0.000 0.477 129 W N 1.257 122.558 121.300 0.003 0.000 2.402 129 W HA 0.069 4.728 4.660 -0.001 0.000 0.286 129 W C 1.910 178.562 176.519 0.222 0.000 1.221 129 W CA 0.428 57.822 57.345 0.081 0.000 1.257 129 W CB -0.120 29.285 29.460 -0.091 0.000 1.120 129 W HN 0.744 nan 8.180 nan 0.000 0.551 130 E N 0.382 120.768 120.200 0.311 0.000 2.333 130 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 130 E C 1.480 178.197 176.600 0.195 0.000 1.007 130 E CA 1.162 57.739 56.400 0.296 0.000 0.845 130 E CB -0.275 29.502 29.700 0.129 0.000 0.766 130 E HN 0.403 nan 8.360 nan 0.000 0.507 131 E N -0.209 120.067 120.200 0.126 0.000 2.385 131 E HA -0.031 4.318 4.350 -0.001 0.000 0.194 131 E C 1.496 178.118 176.600 0.038 0.000 1.013 131 E CA -0.054 56.374 56.400 0.048 0.000 0.866 131 E CB 0.183 29.881 29.700 -0.004 0.000 0.832 131 E HN 0.191 nan 8.360 nan 0.000 0.500 132 I N 1.548 122.180 120.570 0.103 0.000 2.151 132 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 132 I C -0.704 175.379 176.117 -0.057 0.000 1.080 132 I CA 1.467 62.813 61.300 0.078 0.000 1.339 132 I CB -2.251 35.886 38.000 0.228 0.000 1.039 132 I HN 0.041 nan 8.210 nan 0.000 0.409 133 P HA -0.144 nan 4.420 nan 0.000 0.213 133 P C 1.761 178.849 177.300 -0.354 0.000 1.170 133 P CA 2.268 65.017 63.100 -0.585 0.000 0.902 133 P CB -0.062 31.398 31.700 -0.400 0.000 0.789 134 A N -1.170 121.567 122.820 -0.138 0.000 1.933 134 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 134 A C 2.191 179.752 177.584 -0.038 0.000 1.175 134 A CA 1.369 53.372 52.037 -0.058 0.000 0.628 134 A CB -1.663 17.323 19.000 -0.022 0.000 0.814 134 A HN 0.136 nan 8.150 nan 0.000 0.444 135 L N -0.112 121.087 121.223 -0.040 0.000 2.093 135 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 135 L C 1.946 178.814 176.870 -0.004 0.000 1.085 135 L CA 2.366 57.195 54.840 -0.019 0.000 0.755 135 L CB -0.402 41.646 42.059 -0.018 0.000 0.904 135 L HN 0.496 nan 8.230 nan 0.000 0.435 136 D N -0.779 119.611 120.400 -0.017 0.000 2.097 136 D HA -0.213 4.426 4.640 -0.001 0.000 0.195 136 D C 2.086 178.422 176.300 0.060 0.000 0.989 136 D CA 1.467 55.486 54.000 0.032 0.000 0.827 136 D CB 0.102 40.934 40.800 0.054 0.000 0.966 136 D HN 0.306 nan 8.370 nan 0.000 0.456 137 K N 0.289 120.726 120.400 0.060 0.000 2.057 137 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 137 K C 2.186 178.810 176.600 0.040 0.000 1.049 137 K CA 1.129 57.457 56.287 0.069 0.000 0.931 137 K CB -0.214 32.329 32.500 0.071 0.000 0.714 137 K HN 0.268 nan 8.250 nan 0.000 0.440 138 E N 1.297 121.512 120.200 0.025 0.000 2.085 138 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 138 E C 1.881 178.492 176.600 0.019 0.000 0.994 138 E CA 1.049 57.459 56.400 0.017 0.000 0.801 138 E CB 0.069 29.773 29.700 0.008 0.000 0.743 138 E HN 0.280 nan 8.360 nan 0.000 0.453 139 L N 0.028 121.266 121.223 0.024 0.000 2.307 139 L HA -0.011 4.328 4.340 -0.001 0.000 0.211 139 L C 2.475 179.361 176.870 0.027 0.000 1.099 139 L CA 0.253 55.108 54.840 0.025 0.000 0.816 139 L CB -0.228 41.849 42.059 0.031 0.000 0.952 139 L HN -0.003 nan 8.230 nan 0.000 0.455 140 K N 0.797 121.218 120.400 0.035 0.000 2.113 140 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 140 K C 2.123 178.737 176.600 0.022 0.000 1.047 140 K CA 1.546 57.853 56.287 0.033 0.000 0.928 140 K CB -0.139 32.387 32.500 0.044 0.000 0.716 140 K HN 0.294 nan 8.250 nan 0.000 0.446 141 A N 1.523 124.355 122.820 0.020 0.000 1.898 141 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 141 A C 1.775 179.365 177.584 0.010 0.000 1.181 141 A CA 1.442 53.488 52.037 0.014 0.000 0.620 141 A CB -0.213 18.795 19.000 0.013 0.000 0.819 141 A HN 0.249 nan 8.150 nan 0.000 0.442 142 K N -1.030 119.377 120.400 0.011 0.000 2.525 142 K HA 0.251 4.570 4.320 -0.001 0.000 0.192 142 K C 0.830 177.434 176.600 0.006 0.000 1.029 142 K CA 0.463 56.754 56.287 0.007 0.000 1.029 142 K CB -0.097 32.407 32.500 0.007 0.000 0.814 142 K HN 0.677 nan 8.250 nan 0.000 0.503 143 G N 1.697 110.502 108.800 0.009 0.000 2.171 143 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.238 143 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.238 143 G C -0.482 174.423 174.900 0.010 0.000 1.039 143 G CA -0.100 45.004 45.100 0.008 0.000 0.759 143 G HN 0.079 nan 8.290 nan 0.000 0.501 144 K N -0.041 120.368 120.400 0.016 0.000 2.443 144 K HA 0.763 5.082 4.320 -0.001 0.000 0.251 144 K C 0.150 176.769 176.600 0.033 0.000 0.972 144 K CA -0.169 56.130 56.287 0.021 0.000 0.833 144 K CB 1.902 34.413 32.500 0.018 0.000 1.317 144 K HN 0.642 nan 8.250 nan 0.000 0.441 145 S N -0.924 114.802 115.700 0.042 0.000 2.593 145 S HA 0.563 5.033 4.470 -0.001 0.000 0.297 145 S C 0.822 175.464 174.600 0.071 0.000 1.112 145 S CA -0.288 57.946 58.200 0.056 0.000 1.043 145 S CB 1.799 65.032 63.200 0.055 0.000 1.054 145 S HN 0.591 nan 8.310 nan 0.000 0.516 146 A N 1.312 124.177 122.820 0.074 0.000 1.930 146 A HA 0.416 4.735 4.320 -0.001 0.000 0.215 146 A C 0.525 178.171 177.584 0.102 0.000 1.176 146 A CA 0.833 52.915 52.037 0.075 0.000 0.632 146 A CB -0.562 18.471 19.000 0.055 0.000 0.819 146 A HN 1.121 nan 8.150 nan 0.000 0.445 147 L N -1.798 119.499 121.223 0.123 0.000 2.549 147 L HA 0.715 5.054 4.340 -0.001 0.000 0.259 147 L C -1.390 175.583 176.870 0.172 0.000 0.934 147 L CA -0.157 54.784 54.840 0.169 0.000 0.865 147 L CB 1.760 43.940 42.059 0.202 0.000 1.352 147 L HN 0.213 nan 8.230 nan 0.000 0.410 148 M N 5.980 125.688 119.600 0.181 0.000 2.206 148 M HA 0.550 5.029 4.480 -0.001 0.000 0.272 148 M C -1.577 174.802 176.300 0.131 0.000 1.012 148 M CA -0.333 55.024 55.300 0.095 0.000 0.986 148 M CB 1.683 34.308 32.600 0.041 0.000 1.740 148 M HN 0.616 nan 8.290 nan 0.000 0.472 149 F N 0.567 120.504 119.950 -0.022 0.000 2.706 149 F HA 0.678 5.204 4.527 -0.001 0.000 0.328 149 F C -0.469 175.263 175.800 -0.113 0.000 1.123 149 F CA -1.283 56.662 58.000 -0.091 0.000 0.978 149 F CB 0.753 39.745 39.000 -0.014 0.000 1.404 149 F HN 0.366 nan 8.300 nan 0.000 0.497 150 N N 1.357 120.019 118.700 -0.064 0.000 2.452 150 N HA 0.166 4.905 4.740 -0.001 0.000 0.266 150 N C 0.067 175.584 175.510 0.012 0.000 1.209 150 N CA 0.189 53.147 53.050 -0.152 0.000 0.929 150 N CB 0.687 38.880 38.487 -0.490 0.000 1.063 150 N HN 0.809 nan 8.380 nan 0.000 0.472 151 L N 2.015 123.195 121.223 -0.071 0.000 2.575 151 L HA 0.124 4.464 4.340 -0.001 0.000 0.228 151 L C 1.162 178.077 176.870 0.076 0.000 1.075 151 L CA 0.139 54.962 54.840 -0.029 0.000 0.867 151 L CB 0.055 42.022 42.059 -0.154 0.000 1.097 151 L HN 0.424 nan 8.230 nan 0.000 0.485 152 Q N 0.457 120.301 119.800 0.073 0.000 2.387 152 Q HA 0.159 4.499 4.340 -0.001 0.000 0.211 152 Q C -0.277 175.814 176.000 0.153 0.000 0.952 152 Q CA 0.537 56.395 55.803 0.092 0.000 0.957 152 Q CB 0.079 28.855 28.738 0.064 0.000 1.002 152 Q HN 0.276 nan 8.270 nan 0.000 0.502 153 E N 0.690 121.035 120.200 0.240 0.000 2.290 153 E HA 0.211 4.560 4.350 -0.001 0.000 0.274 153 E C -2.060 174.775 176.600 0.391 0.000 0.889 153 E CA -1.803 54.792 56.400 0.326 0.000 0.760 153 E CB 2.658 32.659 29.700 0.500 0.000 1.206 153 E HN -0.178 nan 8.360 nan 0.000 0.419 154 P HA -0.089 nan 4.420 nan 0.000 0.227 154 P C 1.193 178.825 177.300 0.554 0.000 1.161 154 P CA 0.567 63.951 63.100 0.473 0.000 0.788 154 P CB 0.250 32.275 31.700 0.542 0.000 0.822 155 Y N -0.108 120.279 120.300 0.146 0.000 2.497 155 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 155 Y C 1.493 177.364 175.900 -0.048 0.000 1.137 155 Y CA 0.943 59.036 58.100 -0.011 0.000 1.285 155 Y CB -0.725 37.501 38.460 -0.391 0.000 0.991 155 Y HN -0.208 nan 8.280 nan 0.000 0.556 156 F N -1.941 118.144 119.950 0.225 0.000 2.653 156 F HA 0.034 4.560 4.527 -0.001 0.000 0.288 156 F C 2.417 178.337 175.800 0.200 0.000 1.121 156 F CA 0.950 59.044 58.000 0.157 0.000 1.384 156 F CB -0.398 38.800 39.000 0.329 0.000 1.115 156 F HN -0.033 nan 8.300 nan 0.000 0.599 157 T N -2.698 112.152 114.554 0.494 0.000 3.009 157 T HA -0.171 4.178 4.350 -0.001 0.000 0.258 157 T C 1.957 176.800 174.700 0.239 0.000 1.063 157 T CA 0.308 62.645 62.100 0.395 0.000 1.139 157 T CB -0.848 68.250 68.868 0.383 0.000 0.890 157 T HN 0.473 nan 8.240 nan 0.000 0.471 158 W N 3.085 124.481 121.300 0.160 0.000 2.304 158 W HA -0.121 4.539 4.660 -0.001 0.000 0.315 158 W C -1.586 174.900 176.519 -0.055 0.000 1.233 158 W CA 1.665 59.077 57.345 0.111 0.000 1.261 158 W CB -1.396 28.247 29.460 0.305 0.000 1.150 158 W HN 0.284 nan 8.180 nan 0.000 0.494 159 P HA -0.255 nan 4.420 nan 0.000 0.218 159 P C 2.052 179.158 177.300 -0.323 0.000 1.152 159 P CA 2.087 65.091 63.100 -0.160 0.000 0.857 159 P CB -0.543 31.134 31.700 -0.039 0.000 0.787 160 L N -1.513 119.450 121.223 -0.433 0.000 2.102 160 L HA -0.050 4.289 4.340 -0.001 0.000 0.202 160 L C 2.261 178.698 176.870 -0.721 0.000 1.076 160 L CA 1.198 55.589 54.840 -0.750 0.000 0.761 160 L CB -0.533 40.933 42.059 -0.989 0.000 0.921 160 L HN -0.124 nan 8.230 nan 0.000 0.444 161 I N 0.475 120.676 120.570 -0.614 0.000 2.194 161 I HA -0.303 3.866 4.170 -0.001 0.000 0.246 161 I C 2.531 178.199 176.117 -0.748 0.000 1.093 161 I CA 1.459 62.392 61.300 -0.612 0.000 1.355 161 I CB -0.508 37.194 38.000 -0.498 0.000 1.046 161 I HN 0.274 nan 8.210 nan 0.000 0.413 162 A N 0.341 122.549 122.820 -1.020 0.000 2.169 162 A HA 0.265 4.584 4.320 -0.001 0.000 0.212 162 A C 2.464 179.794 177.584 -0.424 0.000 1.153 162 A CA 0.894 52.430 52.037 -0.836 0.000 0.756 162 A CB -0.475 17.885 19.000 -1.066 0.000 0.813 162 A HN 0.384 nan 8.150 nan 0.000 0.471 163 A N 0.202 122.789 122.820 -0.388 0.000 1.978 163 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 163 A C 1.841 179.392 177.584 -0.056 0.000 1.170 163 A CA 2.092 54.018 52.037 -0.185 0.000 0.636 163 A CB -0.386 18.501 19.000 -0.189 0.000 0.810 163 A HN 0.464 nan 8.150 nan 0.000 0.448 164 D N -2.282 118.085 120.400 -0.055 0.000 2.183 164 D HA 0.176 4.816 4.640 -0.001 0.000 0.205 164 D C 1.383 177.654 176.300 -0.049 0.000 0.962 164 D CA 1.750 55.761 54.000 0.018 0.000 0.849 164 D CB 0.144 40.999 40.800 0.091 0.000 0.978 164 D HN 0.402 nan 8.370 nan 0.000 0.488 165 G N -1.361 107.374 108.800 -0.110 0.000 4.491 165 G HA2 0.138 4.098 3.960 -0.001 0.000 0.216 165 G HA3 0.138 4.098 3.960 -0.001 0.000 0.216 165 G C 0.687 175.449 174.900 -0.229 0.000 0.705 165 G CA 0.119 45.155 45.100 -0.107 0.000 0.832 165 G HN 0.470 nan 8.290 nan 0.000 0.602 166 G N 0.073 108.694 108.800 -0.299 0.000 2.634 166 G HA2 0.624 4.584 3.960 -0.001 0.000 0.255 166 G HA3 0.624 4.584 3.960 -0.001 0.000 0.255 166 G C -0.332 174.441 174.900 -0.211 0.000 1.205 166 G CA 0.365 45.225 45.100 -0.400 0.000 0.884 166 G HN 1.100 nan 8.290 nan 0.000 0.549 167 Y N -3.596 116.870 120.300 0.277 0.000 2.713 167 Y HA 0.698 5.247 4.550 -0.001 0.000 0.335 167 Y C 0.691 176.852 175.900 0.435 0.000 1.222 167 Y CA -1.112 57.276 58.100 0.479 0.000 1.061 167 Y CB 0.453 39.072 38.460 0.266 0.000 1.314 167 Y HN 0.760 nan 8.280 nan 0.000 0.453 168 A N 0.863 123.906 122.820 0.373 0.000 1.822 168 A HA 0.310 4.629 4.320 -0.001 0.000 0.214 168 A C 0.230 177.512 177.584 -0.502 0.000 1.245 168 A CA 1.543 53.254 52.037 -0.543 0.000 0.608 168 A CB -0.726 17.614 19.000 -1.100 0.000 0.896 168 A HN 0.593 nan 8.150 nan 0.000 0.457 169 F N -2.230 117.647 119.950 -0.121 0.000 2.908 169 F HA 0.667 5.193 4.527 -0.001 0.000 0.355 169 F C 0.007 175.749 175.800 -0.096 0.000 1.367 169 F CA -0.765 57.200 58.000 -0.060 0.000 1.086 169 F CB 0.593 39.474 39.000 -0.198 0.000 1.702 169 F HN -0.076 nan 8.300 nan 0.000 0.463 170 K N 0.107 120.673 120.400 0.275 0.000 2.545 170 K HA 0.318 4.637 4.320 -0.001 0.000 0.252 170 K C -2.206 174.533 176.600 0.232 0.000 0.948 170 K CA -0.447 55.870 56.287 0.050 0.000 0.827 170 K CB 0.714 33.160 32.500 -0.091 0.000 1.128 170 K HN 0.498 nan 8.250 nan 0.000 0.429 171 Y N 2.837 123.142 120.300 0.009 0.000 2.369 171 Y HA 0.305 4.855 4.550 -0.001 0.000 0.337 171 Y C 0.158 175.993 175.900 -0.108 0.000 0.961 171 Y CA 0.124 58.122 58.100 -0.170 0.000 1.186 171 Y CB 1.233 39.590 38.460 -0.173 0.000 1.139 171 Y HN 0.745 nan 8.280 nan 0.000 0.494 172 E N 3.703 123.668 120.200 -0.393 0.000 2.759 172 E HA 0.063 4.413 4.350 -0.001 0.000 0.220 172 E C -0.216 176.188 176.600 -0.328 0.000 0.974 172 E CA 0.205 56.449 56.400 -0.261 0.000 1.148 172 E CB 0.497 30.116 29.700 -0.134 0.000 1.059 172 E HN 0.880 nan 8.360 nan 0.000 0.493 173 N N -1.685 116.662 118.700 -0.589 0.000 2.403 173 N HA -0.022 4.718 4.740 -0.001 0.000 0.321 173 N C 0.842 176.038 175.510 -0.524 0.000 0.721 173 N CA 0.743 53.538 53.050 -0.424 0.000 0.574 173 N CB 0.398 38.736 38.487 -0.248 0.000 2.381 173 N HN 0.039 nan 8.380 nan 0.000 1.152 174 G N -0.147 108.217 108.800 -0.727 0.000 4.657 174 G HA2 0.289 4.249 3.960 -0.001 0.000 0.224 174 G HA3 0.289 4.249 3.960 -0.001 0.000 0.224 174 G C -0.835 173.872 174.900 -0.320 0.000 1.018 174 G CA -0.038 44.803 45.100 -0.433 0.000 1.236 174 G HN 0.390 nan 8.290 nan 0.000 0.677 175 K N -0.531 119.562 120.400 -0.512 0.000 2.578 175 K HA 0.744 5.064 4.320 -0.001 0.000 0.287 175 K C -2.082 174.293 176.600 -0.375 0.000 1.010 175 K CA -0.897 55.200 56.287 -0.317 0.000 0.889 175 K CB 1.284 33.665 32.500 -0.198 0.000 1.514 175 K HN -0.022 nan 8.250 nan 0.000 0.424 176 Y N 0.600 120.878 120.300 -0.036 0.000 2.341 176 Y HA 0.244 4.794 4.550 -0.001 0.000 0.338 176 Y C -0.535 175.341 175.900 -0.040 0.000 0.965 176 Y CA -0.869 57.217 58.100 -0.023 0.000 1.108 176 Y CB 1.846 40.242 38.460 -0.108 0.000 1.180 176 Y HN 0.582 nan 8.280 nan 0.000 0.458 177 D N 4.276 124.778 120.400 0.171 0.000 2.551 177 D HA 0.100 4.739 4.640 -0.001 0.000 0.223 177 D C 1.349 177.768 176.300 0.198 0.000 1.144 177 D CA 0.026 54.102 54.000 0.127 0.000 1.025 177 D CB -0.051 40.804 40.800 0.092 0.000 1.085 177 D HN 0.607 nan 8.370 nan 0.000 0.506 178 I N -0.323 120.340 120.570 0.156 0.000 2.300 178 I HA -0.209 3.960 4.170 -0.001 0.000 0.252 178 I C 1.430 177.743 176.117 0.327 0.000 1.119 178 I CA 1.007 62.442 61.300 0.226 0.000 1.384 178 I CB -0.294 37.713 38.000 0.011 0.000 1.062 178 I HN 0.045 nan 8.210 nan 0.000 0.426 179 K N 1.940 122.457 120.400 0.195 0.000 2.480 179 K HA 0.063 4.382 4.320 -0.001 0.000 0.241 179 K C -0.078 176.618 176.600 0.160 0.000 1.261 179 K CA 0.195 56.578 56.287 0.160 0.000 1.193 179 K CB -0.667 31.897 32.500 0.107 0.000 1.598 179 K HN 0.398 nan 8.250 nan 0.000 0.278 180 D N 0.803 121.321 120.400 0.197 0.000 2.319 180 D HA -0.022 4.618 4.640 -0.001 0.000 0.406 180 D C -0.729 175.695 176.300 0.206 0.000 1.087 180 D CA 0.080 54.197 54.000 0.195 0.000 0.945 180 D CB 0.672 41.589 40.800 0.196 0.000 1.430 180 D HN 0.096 nan 8.370 nan 0.000 0.487 181 V N 2.039 122.014 119.914 0.102 0.000 3.145 181 V HA -0.071 4.048 4.120 -0.001 0.000 0.276 181 V C 1.444 177.615 176.094 0.127 0.000 1.055 181 V CA 1.430 63.723 62.300 -0.011 0.000 1.199 181 V CB -0.706 31.089 31.823 -0.047 0.000 0.758 181 V HN 0.328 nan 8.190 nan 0.000 0.418 182 G N 3.868 112.818 108.800 0.249 0.000 3.939 182 G HA2 0.401 4.361 3.960 -0.001 0.000 0.268 182 G HA3 0.401 4.361 3.960 -0.001 0.000 0.268 182 G C 0.469 175.366 174.900 -0.004 0.000 1.172 182 G CA 0.267 45.394 45.100 0.045 0.000 1.614 182 G HN 1.121 nan 8.290 nan 0.000 0.639 183 V N -2.224 117.755 119.914 0.108 0.000 2.993 183 V HA 0.386 4.506 4.120 -0.001 0.000 0.377 183 V C 0.281 176.390 176.094 0.026 0.000 1.318 183 V CA -0.063 62.318 62.300 0.135 0.000 1.312 183 V CB 0.526 32.477 31.823 0.213 0.000 1.342 183 V HN 0.184 nan 8.190 nan 0.000 0.544 184 D N 0.833 121.221 120.400 -0.021 0.000 2.186 184 D HA 0.102 4.742 4.640 -0.001 0.000 0.316 184 D C 0.721 176.995 176.300 -0.043 0.000 1.071 184 D CA 0.488 54.475 54.000 -0.023 0.000 0.869 184 D CB 0.397 41.195 40.800 -0.003 0.000 1.623 184 D HN 0.713 nan 8.370 nan 0.000 0.531 185 N N 0.319 118.974 118.700 -0.074 0.000 2.297 185 N HA 0.190 4.929 4.740 -0.001 0.000 0.232 185 N C 1.288 176.755 175.510 -0.071 0.000 1.311 185 N CA 0.523 53.528 53.050 -0.075 0.000 0.897 185 N CB 0.479 38.899 38.487 -0.112 0.000 1.137 185 N HN -0.057 nan 8.380 nan 0.000 0.449 186 A N 0.415 123.205 122.820 -0.050 0.000 1.958 186 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 186 A C 2.170 179.727 177.584 -0.045 0.000 1.178 186 A CA 2.197 54.212 52.037 -0.037 0.000 0.642 186 A CB -1.881 17.104 19.000 -0.025 0.000 0.816 186 A HN 0.860 nan 8.150 nan 0.000 0.453 187 G N -0.568 108.187 108.800 -0.074 0.000 2.514 187 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 187 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 187 G C 1.827 176.651 174.900 -0.126 0.000 1.198 187 G CA 1.925 46.970 45.100 -0.091 0.000 0.780 187 G HN 0.961 nan 8.290 nan 0.000 0.565 188 A N 0.513 123.233 122.820 -0.166 0.000 1.883 188 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 188 A C 2.316 179.829 177.584 -0.119 0.000 1.186 188 A CA 2.364 54.291 52.037 -0.183 0.000 0.624 188 A CB -0.434 18.478 19.000 -0.146 0.000 0.822 188 A HN 0.351 nan 8.150 nan 0.000 0.444 189 K N -0.196 120.161 120.400 -0.071 0.000 2.009 189 K HA -0.067 4.252 4.320 -0.001 0.000 0.210 189 K C 2.202 178.793 176.600 -0.015 0.000 1.049 189 K CA 1.614 57.879 56.287 -0.037 0.000 0.929 189 K CB -0.474 32.014 32.500 -0.020 0.000 0.714 189 K HN 0.424 nan 8.250 nan 0.000 0.440 190 A N 0.192 123.019 122.820 0.011 0.000 1.972 190 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 190 A C 2.304 179.940 177.584 0.086 0.000 1.169 190 A CA 1.920 54.015 52.037 0.097 0.000 0.635 190 A CB -1.195 17.889 19.000 0.140 0.000 0.810 190 A HN 0.440 nan 8.150 nan 0.000 0.446 191 G N -0.004 108.736 108.800 -0.101 0.000 2.524 191 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 191 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 191 G C 1.474 176.204 174.900 -0.283 0.000 1.239 191 G CA 1.128 45.976 45.100 -0.420 0.000 0.798 191 G HN 0.474 nan 8.290 nan 0.000 0.557 192 L N 0.914 122.032 121.223 -0.174 0.000 2.079 192 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 192 L C 3.001 179.845 176.870 -0.043 0.000 1.081 192 L CA 2.498 57.279 54.840 -0.098 0.000 0.752 192 L CB -0.820 41.199 42.059 -0.066 0.000 0.896 192 L HN 0.241 nan 8.230 nan 0.000 0.433 193 T N -0.674 113.875 114.554 -0.008 0.000 2.684 193 T HA -0.272 4.078 4.350 -0.001 0.000 0.267 193 T C 1.609 176.344 174.700 0.059 0.000 1.036 193 T CA 2.015 64.133 62.100 0.031 0.000 1.148 193 T CB -0.610 68.296 68.868 0.063 0.000 0.863 193 T HN 0.424 nan 8.240 nan 0.000 0.436 194 F N 1.571 121.490 119.950 -0.051 0.000 2.095 194 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 194 F C 2.040 177.809 175.800 -0.051 0.000 1.104 194 F CA 1.046 59.032 58.000 -0.024 0.000 1.232 194 F CB -0.557 38.399 39.000 -0.074 0.000 0.987 194 F HN 0.050 nan 8.300 nan 0.000 0.475 195 L N 0.025 121.236 121.223 -0.021 0.000 2.017 195 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 195 L C 2.207 179.022 176.870 -0.091 0.000 1.073 195 L CA 1.739 56.544 54.840 -0.060 0.000 0.745 195 L CB -1.001 41.049 42.059 -0.014 0.000 0.894 195 L HN 0.084 nan 8.230 nan 0.000 0.432 196 V N -0.227 119.647 119.914 -0.067 0.000 2.407 196 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 196 V C 2.323 178.370 176.094 -0.078 0.000 1.055 196 V CA 1.835 64.100 62.300 -0.058 0.000 1.049 196 V CB -0.831 30.971 31.823 -0.036 0.000 0.662 196 V HN 0.456 nan 8.190 nan 0.000 0.455 197 D N 0.203 120.542 120.400 -0.102 0.000 2.133 197 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 197 D C 2.120 178.343 176.300 -0.129 0.000 0.997 197 D CA 1.310 55.244 54.000 -0.110 0.000 0.840 197 D CB -0.192 40.538 40.800 -0.118 0.000 0.947 197 D HN 0.359 nan 8.370 nan 0.000 0.452 198 L N 0.034 121.138 121.223 -0.198 0.000 2.083 198 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 198 L C 2.427 179.263 176.870 -0.055 0.000 1.083 198 L CA 0.638 55.414 54.840 -0.107 0.000 0.752 198 L CB -0.319 41.655 42.059 -0.142 0.000 0.899 198 L HN 0.019 nan 8.230 nan 0.000 0.433 199 I N 0.343 120.871 120.570 -0.071 0.000 2.252 199 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 199 I C 2.625 178.700 176.117 -0.070 0.000 1.102 199 I CA 1.470 62.733 61.300 -0.063 0.000 1.385 199 I CB -0.302 37.663 38.000 -0.059 0.000 1.064 199 I HN 0.253 nan 8.210 nan 0.000 0.414 200 K N 0.611 120.969 120.400 -0.071 0.000 2.155 200 K HA -0.135 4.184 4.320 -0.001 0.000 0.203 200 K C 1.730 178.269 176.600 -0.100 0.000 1.052 200 K CA 1.787 58.032 56.287 -0.071 0.000 0.948 200 K CB -0.512 31.955 32.500 -0.055 0.000 0.728 200 K HN 0.294 nan 8.250 nan 0.000 0.448 201 N N 0.288 118.911 118.700 -0.128 0.000 2.512 201 N HA -0.048 4.692 4.740 -0.001 0.000 0.183 201 N C -0.307 174.973 175.510 -0.384 0.000 1.073 201 N CA 0.233 53.141 53.050 -0.236 0.000 0.911 201 N CB 0.183 38.556 38.487 -0.190 0.000 0.964 201 N HN 0.154 nan 8.380 nan 0.000 0.447 202 K N -1.268 118.994 120.400 -0.229 0.000 3.500 202 K HA -0.220 4.099 4.320 -0.001 0.000 0.313 202 K C -0.109 176.405 176.600 -0.144 0.000 1.338 202 K CA 0.927 57.111 56.287 -0.173 0.000 0.963 202 K CB -2.083 30.324 32.500 -0.155 0.000 1.267 202 K HN 0.595 nan 8.250 nan 0.000 0.448 203 H N -0.763 118.290 119.070 -0.029 0.000 2.546 203 H HA 0.211 4.766 4.556 -0.001 0.000 0.277 203 H C 1.044 176.368 175.328 -0.007 0.000 1.004 203 H CA 1.059 57.100 56.048 -0.013 0.000 1.231 203 H CB 0.234 29.988 29.762 -0.014 0.000 1.382 203 H HN 0.163 nan 8.280 nan 0.000 0.580 204 M N -0.173 119.465 119.600 0.064 0.000 2.471 204 M HA 0.181 4.660 4.480 -0.001 0.000 0.284 204 M C -1.475 174.806 176.300 -0.031 0.000 1.203 204 M CA -0.745 54.567 55.300 0.019 0.000 0.915 204 M CB 1.962 34.575 32.600 0.022 0.000 1.734 204 M HN -0.041 nan 8.290 nan 0.000 0.485 205 N N 0.245 118.916 118.700 -0.049 0.000 2.379 205 N HA 0.635 5.374 4.740 -0.001 0.000 0.260 205 N C 0.205 175.665 175.510 -0.083 0.000 1.254 205 N CA 0.698 53.713 53.050 -0.059 0.000 0.958 205 N CB 1.351 39.807 38.487 -0.051 0.000 1.208 205 N HN 0.669 nan 8.380 nan 0.000 0.532 206 A N -0.430 122.350 122.820 -0.068 0.000 2.070 206 A HA 0.056 4.375 4.320 -0.001 0.000 0.202 206 A C 0.057 177.605 177.584 -0.060 0.000 1.277 206 A CA 0.207 52.204 52.037 -0.066 0.000 0.872 206 A CB 0.064 19.036 19.000 -0.047 0.000 0.933 206 A HN 0.725 nan 8.150 nan 0.000 0.475 207 D N 1.149 121.519 120.400 -0.050 0.000 2.889 207 D HA 0.112 4.751 4.640 -0.001 0.000 0.243 207 D C -0.636 175.638 176.300 -0.043 0.000 1.270 207 D CA 0.116 54.094 54.000 -0.036 0.000 0.838 207 D CB -0.526 40.260 40.800 -0.023 0.000 1.040 207 D HN 0.040 nan 8.370 nan 0.000 0.480 208 T N 1.425 115.936 114.554 -0.070 0.000 2.743 208 T HA 0.310 4.660 4.350 -0.001 0.000 0.292 208 T C 0.094 174.751 174.700 -0.072 0.000 0.972 208 T CA -0.693 61.356 62.100 -0.085 0.000 0.967 208 T CB 1.585 70.368 68.868 -0.143 0.000 0.926 208 T HN 0.298 nan 8.240 nan 0.000 0.459 209 D N 1.379 121.757 120.400 -0.037 0.000 2.541 209 D HA 0.160 4.800 4.640 -0.001 0.000 0.276 209 D C 1.159 177.452 176.300 -0.013 0.000 1.190 209 D CA -0.757 53.244 54.000 0.002 0.000 1.095 209 D CB 0.086 40.912 40.800 0.043 0.000 1.173 209 D HN 0.348 nan 8.370 nan 0.000 0.604 210 Y N 0.170 120.423 120.300 -0.078 0.000 2.153 210 Y HA -0.115 4.434 4.550 -0.001 0.000 0.289 210 Y C 2.684 178.562 175.900 -0.036 0.000 1.119 210 Y CA 2.780 60.821 58.100 -0.099 0.000 1.116 210 Y CB -0.442 37.990 38.460 -0.047 0.000 1.004 210 Y HN 0.395 nan 8.280 nan 0.000 0.501 211 S N 0.319 116.140 115.700 0.202 0.000 2.387 211 S HA -0.273 4.197 4.470 -0.001 0.000 0.230 211 S C 1.954 176.561 174.600 0.012 0.000 1.035 211 S CA 1.864 60.142 58.200 0.129 0.000 1.014 211 S CB -1.164 62.113 63.200 0.129 0.000 0.836 211 S HN 0.548 nan 8.310 nan 0.000 0.466 212 I N 2.270 122.833 120.570 -0.011 0.000 2.202 212 I HA -0.124 4.045 4.170 -0.001 0.000 0.242 212 I C 3.052 179.138 176.117 -0.052 0.000 1.091 212 I CA 1.223 62.508 61.300 -0.026 0.000 1.368 212 I CB -0.654 37.331 38.000 -0.026 0.000 1.058 212 I HN 0.407 nan 8.210 nan 0.000 0.410 213 A N -0.031 122.723 122.820 -0.111 0.000 1.930 213 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 213 A C 2.327 179.838 177.584 -0.122 0.000 1.175 213 A CA 1.626 53.591 52.037 -0.119 0.000 0.627 213 A CB -0.578 18.316 19.000 -0.178 0.000 0.815 213 A HN 0.479 nan 8.150 nan 0.000 0.443 214 E N -0.115 119.940 120.200 -0.242 0.000 2.106 214 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 214 E C 2.110 178.714 176.600 0.006 0.000 0.984 214 E CA 0.965 57.261 56.400 -0.173 0.000 0.806 214 E CB -0.182 29.363 29.700 -0.258 0.000 0.750 214 E HN 0.543 nan 8.360 nan 0.000 0.458 215 A N 1.086 123.907 122.820 0.002 0.000 1.897 215 A HA 0.047 4.366 4.320 -0.001 0.000 0.215 215 A C 2.350 179.953 177.584 0.031 0.000 1.181 215 A CA 1.394 53.446 52.037 0.026 0.000 0.620 215 A CB -0.562 18.450 19.000 0.019 0.000 0.821 215 A HN 0.364 nan 8.150 nan 0.000 0.443 216 A N -1.364 121.476 122.820 0.033 0.000 2.019 216 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 216 A C 1.978 179.603 177.584 0.067 0.000 1.164 216 A CA 1.508 53.568 52.037 0.037 0.000 0.644 216 A CB -0.622 18.398 19.000 0.033 0.000 0.805 216 A HN 0.650 nan 8.150 nan 0.000 0.449 217 F N 1.118 121.044 119.950 -0.040 0.000 2.098 217 F HA -0.086 4.440 4.527 -0.001 0.000 0.294 217 F C 2.079 177.861 175.800 -0.031 0.000 1.107 217 F CA 1.816 59.797 58.000 -0.032 0.000 1.234 217 F CB -0.399 38.572 39.000 -0.048 0.000 1.002 217 F HN 0.241 nan 8.300 nan 0.000 0.472 218 N N 0.394 119.087 118.700 -0.011 0.000 2.223 218 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 218 N C 1.565 176.991 175.510 -0.140 0.000 1.016 218 N CA 1.133 54.123 53.050 -0.100 0.000 0.863 218 N CB -0.181 38.322 38.487 0.026 0.000 0.983 218 N HN 0.400 nan 8.380 nan 0.000 0.429 219 K N 0.079 120.422 120.400 -0.095 0.000 2.366 219 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 219 K C 0.818 177.351 176.600 -0.113 0.000 1.044 219 K CA 0.363 56.602 56.287 -0.080 0.000 0.973 219 K CB 0.313 32.789 32.500 -0.039 0.000 0.767 219 K HN 0.217 nan 8.250 nan 0.000 0.475 220 G N 1.969 110.660 108.800 -0.182 0.000 2.171 220 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.238 220 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.238 220 G C 0.239 175.084 174.900 -0.091 0.000 1.039 220 G CA 0.327 45.316 45.100 -0.185 0.000 0.759 220 G HN 0.416 nan 8.290 nan 0.000 0.501 221 E N -0.964 119.203 120.200 -0.055 0.000 2.250 221 E HA 0.124 4.474 4.350 -0.001 0.000 0.192 221 E C 1.391 177.999 176.600 0.015 0.000 0.986 221 E CA 1.066 57.458 56.400 -0.013 0.000 0.849 221 E CB 0.386 30.085 29.700 -0.000 0.000 0.797 221 E HN 0.405 nan 8.360 nan 0.000 0.482 222 T N -1.782 112.795 114.554 0.038 0.000 2.930 222 T HA 0.539 4.888 4.350 -0.001 0.000 0.290 222 T C 0.425 175.203 174.700 0.129 0.000 1.052 222 T CA -0.122 62.038 62.100 0.099 0.000 1.017 222 T CB 1.743 70.703 68.868 0.152 0.000 1.137 222 T HN -0.030 nan 8.240 nan 0.000 0.511 223 A N 2.491 125.405 122.820 0.156 0.000 1.911 223 A HA 0.497 4.817 4.320 -0.001 0.000 0.212 223 A C 0.792 178.568 177.584 0.320 0.000 1.189 223 A CA 0.529 52.676 52.037 0.183 0.000 0.639 223 A CB -0.102 18.971 19.000 0.122 0.000 0.839 223 A HN 0.728 nan 8.150 nan 0.000 0.449 224 M N -1.772 117.992 119.600 0.275 0.000 2.593 224 M HA 0.533 5.012 4.480 -0.001 0.000 0.290 224 M C -0.870 175.490 176.300 0.101 0.000 1.244 224 M CA -0.300 55.127 55.300 0.212 0.000 0.857 224 M CB 2.574 35.245 32.600 0.118 0.000 1.738 224 M HN 0.059 nan 8.290 nan 0.000 0.461 225 T N 1.114 115.611 114.554 -0.096 0.000 2.942 225 T HA 0.647 4.996 4.350 -0.001 0.000 0.327 225 T C -1.790 172.819 174.700 -0.152 0.000 1.360 225 T CA -0.604 61.427 62.100 -0.115 0.000 1.055 225 T CB 1.189 69.917 68.868 -0.232 0.000 1.261 225 T HN 0.550 nan 8.240 nan 0.000 0.485 226 I N 4.571 125.092 120.570 -0.082 0.000 2.342 226 I HA 0.536 4.705 4.170 -0.001 0.000 0.291 226 I C 0.350 176.487 176.117 0.032 0.000 1.010 226 I CA -0.501 60.754 61.300 -0.075 0.000 1.308 226 I CB 0.791 38.702 38.000 -0.148 0.000 1.400 226 I HN 0.430 nan 8.210 nan 0.000 0.488 227 N N 3.407 122.081 118.700 -0.042 0.000 2.935 227 N HA 0.343 5.082 4.740 -0.001 0.000 0.248 227 N C -0.505 174.734 175.510 -0.451 0.000 1.276 227 N CA -0.286 52.711 53.050 -0.088 0.000 0.906 227 N CB 2.310 40.695 38.487 -0.170 0.000 1.564 227 N HN 0.657 nan 8.380 nan 0.000 0.500 228 G N 0.909 109.044 108.800 -1.107 0.000 2.516 228 G HA2 0.268 4.228 3.960 -0.001 0.000 0.276 228 G HA3 0.268 4.228 3.960 -0.001 0.000 0.276 228 G C -1.720 172.229 174.900 -1.585 0.000 1.390 228 G CA -0.544 43.602 45.100 -1.591 0.000 1.050 228 G HN 0.416 nan 8.290 nan 0.000 0.519 229 P HA -0.011 nan 4.420 nan 0.000 0.225 229 P C 1.262 177.917 177.300 -1.074 0.000 1.156 229 P CA 1.012 62.953 63.100 -1.932 0.000 0.787 229 P CB -0.002 30.946 31.700 -1.253 0.000 0.802 230 W N -0.160 120.891 121.300 -0.414 0.000 2.468 230 W HA 0.142 4.801 4.660 -0.001 0.000 0.262 230 W C 1.599 178.080 176.519 -0.063 0.000 1.241 230 W CA 0.881 58.123 57.345 -0.172 0.000 1.232 230 W CB -1.690 27.718 29.460 -0.087 0.000 1.124 230 W HN -0.130 nan 8.180 nan 0.000 0.597 231 A N -0.523 122.146 122.820 -0.252 0.000 2.267 231 A HA 0.141 4.461 4.320 -0.001 0.000 0.213 231 A C 1.483 179.087 177.584 0.033 0.000 1.192 231 A CA 0.262 52.292 52.037 -0.011 0.000 0.851 231 A CB -1.013 17.954 19.000 -0.055 0.000 0.881 231 A HN 0.329 nan 8.150 nan 0.000 0.494 232 W N 1.626 122.846 121.300 -0.133 0.000 2.335 232 W HA -0.232 4.427 4.660 -0.001 0.000 0.311 232 W C 2.764 179.234 176.519 -0.082 0.000 1.213 232 W CA 1.482 58.734 57.345 -0.154 0.000 1.274 232 W CB -1.532 27.915 29.460 -0.022 0.000 1.148 232 W HN 0.550 nan 8.180 nan 0.000 0.498 233 S N 0.259 116.100 115.700 0.235 0.000 2.402 233 S HA -0.270 4.199 4.470 -0.001 0.000 0.233 233 S C 1.464 176.131 174.600 0.112 0.000 1.030 233 S CA 1.749 60.047 58.200 0.165 0.000 1.003 233 S CB -1.219 62.069 63.200 0.147 0.000 0.813 233 S HN 0.491 nan 8.310 nan 0.000 0.477 234 N N 1.261 120.021 118.700 0.099 0.000 2.300 234 N HA 0.206 4.946 4.740 -0.001 0.000 0.179 234 N C 1.570 177.106 175.510 0.043 0.000 1.016 234 N CA 1.170 54.267 53.050 0.079 0.000 0.876 234 N CB -0.275 38.273 38.487 0.101 0.000 0.979 234 N HN 0.453 nan 8.380 nan 0.000 0.432 235 I N 0.740 121.302 120.570 -0.014 0.000 2.761 235 I HA -0.121 4.048 4.170 -0.001 0.000 0.261 235 I C 1.210 177.309 176.117 -0.029 0.000 1.198 235 I CA 0.751 61.990 61.300 -0.102 0.000 1.482 235 I CB -0.137 37.603 38.000 -0.432 0.000 1.100 235 I HN 0.011 nan 8.210 nan 0.000 0.445 236 D N 0.914 121.341 120.400 0.045 0.000 2.144 236 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 236 D C 2.215 178.564 176.300 0.082 0.000 0.978 236 D CA 1.571 55.647 54.000 0.126 0.000 0.833 236 D CB -0.186 40.696 40.800 0.137 0.000 0.961 236 D HN 0.300 nan 8.370 nan 0.000 0.470 237 T N -0.261 114.330 114.554 0.061 0.000 3.014 237 T HA -0.076 4.273 4.350 -0.001 0.000 0.263 237 T C 2.008 176.728 174.700 0.033 0.000 1.078 237 T CA 1.076 63.204 62.100 0.047 0.000 1.135 237 T CB -0.083 68.813 68.868 0.048 0.000 0.895 237 T HN 0.159 nan 8.240 nan 0.000 0.480 238 S N 0.847 116.563 115.700 0.027 0.000 2.522 238 S HA 0.071 4.540 4.470 -0.001 0.000 0.227 238 S C 0.956 175.558 174.600 0.003 0.000 0.986 238 S CA 0.281 58.485 58.200 0.006 0.000 0.929 238 S CB -0.370 62.823 63.200 -0.012 0.000 0.769 238 S HN 0.246 nan 8.310 nan 0.000 0.529 239 K N 0.168 120.585 120.400 0.028 0.000 3.016 239 K HA -0.094 4.225 4.320 -0.001 0.000 0.262 239 K C -0.931 175.680 176.600 0.018 0.000 1.043 239 K CA 0.675 56.981 56.287 0.032 0.000 0.761 239 K CB -2.326 30.183 32.500 0.015 0.000 1.230 239 K HN 0.413 nan 8.250 nan 0.000 0.485 240 V N 1.628 121.555 119.914 0.022 0.000 2.364 240 V HA 0.133 4.253 4.120 -0.001 0.000 0.272 240 V C 0.577 176.717 176.094 0.077 0.000 1.036 240 V CA -0.894 61.395 62.300 -0.019 0.000 0.880 240 V CB 1.372 33.101 31.823 -0.156 0.000 0.991 240 V HN 0.333 nan 8.190 nan 0.000 0.460 241 N N 5.494 124.204 118.700 0.017 0.000 2.381 241 N HA -0.045 4.694 4.740 -0.001 0.000 0.288 241 N C -0.702 174.816 175.510 0.013 0.000 1.346 241 N CA 0.339 53.382 53.050 -0.012 0.000 0.970 241 N CB -0.313 38.147 38.487 -0.045 0.000 1.351 241 N HN 0.633 nan 8.380 nan 0.000 0.488 242 Y N 0.699 120.933 120.300 -0.109 0.000 2.528 242 Y HA 0.868 5.417 4.550 -0.001 0.000 0.335 242 Y C 0.378 176.089 175.900 -0.316 0.000 1.093 242 Y CA -1.517 56.505 58.100 -0.129 0.000 1.134 242 Y CB 0.956 39.448 38.460 0.053 0.000 1.253 242 Y HN 0.270 nan 8.280 nan 0.000 0.478 243 G N 0.675 109.132 108.800 -0.572 0.000 2.620 243 G HA2 0.582 4.542 3.960 -0.001 0.000 0.301 243 G HA3 0.582 4.542 3.960 -0.001 0.000 0.301 243 G C -2.194 172.314 174.900 -0.654 0.000 1.347 243 G CA -1.074 43.532 45.100 -0.824 0.000 0.971 243 G HN 0.687 nan 8.290 nan 0.000 0.488 244 V N 0.580 120.313 119.914 -0.303 0.000 2.495 244 V HA 0.815 4.934 4.120 -0.001 0.000 0.298 244 V C 0.243 176.388 176.094 0.085 0.000 1.031 244 V CA -0.457 61.816 62.300 -0.044 0.000 0.871 244 V CB 1.441 33.258 31.823 -0.009 0.000 0.988 244 V HN 0.923 nan 8.190 nan 0.000 0.432 245 T N 2.514 117.178 114.554 0.182 0.000 2.778 245 T HA 0.520 4.870 4.350 -0.001 0.000 0.293 245 T C -0.696 174.034 174.700 0.049 0.000 1.144 245 T CA -0.320 61.855 62.100 0.125 0.000 1.010 245 T CB 1.995 70.956 68.868 0.154 0.000 1.325 245 T HN 0.479 nan 8.240 nan 0.000 0.515 246 V N 2.530 122.446 119.914 0.003 0.000 3.032 246 V HA 0.272 4.392 4.120 -0.001 0.000 0.307 246 V C 0.409 176.467 176.094 -0.060 0.000 1.097 246 V CA 0.138 62.423 62.300 -0.026 0.000 1.191 246 V CB 0.185 31.987 31.823 -0.036 0.000 0.964 246 V HN 0.711 nan 8.190 nan 0.000 0.494 247 L N 6.963 128.151 121.223 -0.059 0.000 2.452 247 L HA 0.283 4.623 4.340 -0.001 0.000 0.267 247 L C -1.981 174.795 176.870 -0.158 0.000 1.188 247 L CA -1.368 53.411 54.840 -0.101 0.000 0.821 247 L CB 0.503 42.554 42.059 -0.013 0.000 1.102 247 L HN 0.562 nan 8.230 nan 0.000 0.470 248 P HA 0.047 nan 4.420 nan 0.000 0.269 248 P C -0.770 176.459 177.300 -0.119 0.000 1.209 248 P CA -0.328 62.444 63.100 -0.547 0.000 0.776 248 P CB 0.471 31.330 31.700 -1.401 0.000 0.876 249 T N 0.004 114.566 114.554 0.014 0.000 2.882 249 T HA 0.545 4.895 4.350 -0.001 0.000 0.287 249 T C -0.737 174.219 174.700 0.426 0.000 0.992 249 T CA -0.476 61.746 62.100 0.203 0.000 1.076 249 T CB 0.198 69.100 68.868 0.057 0.000 0.961 249 T HN 0.152 nan 8.240 nan 0.000 0.490 250 F N 2.310 122.354 119.950 0.156 0.000 2.482 250 F HA 0.502 5.029 4.527 -0.001 0.000 0.331 250 F C 0.875 176.607 175.800 -0.113 0.000 1.115 250 F CA -1.144 56.828 58.000 -0.046 0.000 0.955 250 F CB 1.435 40.211 39.000 -0.374 0.000 1.136 250 F HN 0.883 nan 8.300 nan 0.000 0.452 251 K N 4.216 124.064 120.400 -0.920 0.000 3.020 251 K HA -0.255 4.065 4.320 -0.001 0.000 0.266 251 K C 0.927 177.353 176.600 -0.291 0.000 1.067 251 K CA 0.954 56.839 56.287 -0.669 0.000 0.780 251 K CB -1.504 30.558 32.500 -0.731 0.000 1.220 251 K HN 1.337 nan 8.250 nan 0.000 0.483 252 G N -0.832 107.856 108.800 -0.187 0.000 2.336 252 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.233 252 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.233 252 G C -0.112 174.756 174.900 -0.053 0.000 1.053 252 G CA 0.356 45.397 45.100 -0.099 0.000 0.625 252 G HN 0.267 nan 8.290 nan 0.000 0.511 253 Q N 1.607 121.378 119.800 -0.048 0.000 2.299 253 Q HA 0.477 4.816 4.340 -0.001 0.000 0.246 253 Q C -2.444 173.576 176.000 0.032 0.000 0.935 253 Q CA -1.964 53.834 55.803 -0.009 0.000 0.887 253 Q CB 0.542 29.275 28.738 -0.009 0.000 1.223 253 Q HN 0.268 nan 8.270 nan 0.000 0.439 254 P HA -0.003 nan 4.420 nan 0.000 0.267 254 P C -0.068 177.264 177.300 0.053 0.000 1.200 254 P CA 0.209 63.330 63.100 0.035 0.000 0.772 254 P CB 0.622 32.325 31.700 0.006 0.000 0.855 255 S N 1.746 117.501 115.700 0.091 0.000 2.600 255 S HA 0.236 4.705 4.470 -0.001 0.000 0.265 255 S C 0.020 174.624 174.600 0.006 0.000 1.325 255 S CA -0.044 58.209 58.200 0.089 0.000 1.002 255 S CB -0.062 63.266 63.200 0.213 0.000 0.921 255 S HN 0.285 nan 8.310 nan 0.000 0.554 256 K N 2.597 122.968 120.400 -0.048 0.000 2.756 256 K HA 0.381 4.700 4.320 -0.001 0.000 0.218 256 K C -2.768 173.790 176.600 -0.070 0.000 1.057 256 K CA -1.737 54.510 56.287 -0.066 0.000 1.056 256 K CB 1.326 33.768 32.500 -0.097 0.000 1.235 256 K HN 0.360 nan 8.250 nan 0.000 0.547 257 P HA 0.203 nan 4.420 nan 0.000 0.284 257 P C -0.663 176.704 177.300 0.113 0.000 1.258 257 P CA -0.492 62.621 63.100 0.022 0.000 0.824 257 P CB 0.653 32.358 31.700 0.009 0.000 1.038 258 F N 0.662 120.828 119.950 0.361 0.000 2.495 258 F HA 0.095 4.621 4.527 -0.001 0.000 0.365 258 F C 0.807 176.820 175.800 0.355 0.000 1.090 258 F CA 0.133 58.372 58.000 0.399 0.000 1.235 258 F CB 0.304 39.613 39.000 0.516 0.000 1.119 258 F HN -0.030 nan 8.300 nan 0.000 0.562 259 V N 3.625 123.837 119.914 0.496 0.000 2.407 259 V HA 0.558 4.677 4.120 -0.001 0.000 0.278 259 V C 0.530 176.820 176.094 0.327 0.000 1.037 259 V CA -0.668 61.843 62.300 0.352 0.000 0.900 259 V CB 1.058 33.070 31.823 0.315 0.000 0.983 259 V HN 0.873 nan 8.190 nan 0.000 0.459 260 G N 3.593 112.543 108.800 0.250 0.000 2.356 260 G HA2 0.601 4.561 3.960 -0.001 0.000 0.322 260 G HA3 0.601 4.561 3.960 -0.001 0.000 0.322 260 G C -1.125 173.815 174.900 0.066 0.000 1.125 260 G CA -0.396 44.825 45.100 0.201 0.000 0.885 260 G HN 0.555 nan 8.290 nan 0.000 0.467 261 V N 3.344 123.265 119.914 0.011 0.000 2.443 261 V HA 0.264 4.383 4.120 -0.001 0.000 0.293 261 V C -0.121 175.901 176.094 -0.120 0.000 1.021 261 V CA -0.790 61.411 62.300 -0.165 0.000 0.848 261 V CB 1.419 32.983 31.823 -0.430 0.000 0.998 261 V HN 0.745 nan 8.190 nan 0.000 0.424 262 L N 5.106 126.261 121.223 -0.114 0.000 2.455 262 L HA 0.469 4.808 4.340 -0.001 0.000 0.272 262 L C 0.348 177.162 176.870 -0.094 0.000 1.174 262 L CA 1.374 56.148 54.840 -0.111 0.000 0.869 262 L CB 0.919 42.954 42.059 -0.040 0.000 1.130 262 L HN 0.787 nan 8.230 nan 0.000 0.474 263 S N 3.110 118.707 115.700 -0.171 0.000 2.570 263 S HA 0.867 5.336 4.470 -0.001 0.000 0.286 263 S C -0.859 173.675 174.600 -0.110 0.000 1.099 263 S CA -0.433 57.645 58.200 -0.203 0.000 0.913 263 S CB 1.883 64.776 63.200 -0.512 0.000 1.085 263 S HN 0.823 nan 8.310 nan 0.000 0.480 264 A N 1.453 124.237 122.820 -0.060 0.000 2.360 264 A HA 0.737 5.057 4.320 -0.001 0.000 0.309 264 A C 0.209 177.824 177.584 0.052 0.000 1.311 264 A CA -0.587 51.257 52.037 -0.321 0.000 0.805 264 A CB 0.075 18.687 19.000 -0.647 0.000 1.144 264 A HN 0.899 nan 8.150 nan 0.000 0.486 265 G N 1.229 110.144 108.800 0.192 0.000 2.389 265 G HA2 0.578 4.538 3.960 -0.001 0.000 0.328 265 G HA3 0.578 4.538 3.960 -0.001 0.000 0.328 265 G C -0.496 174.408 174.900 0.007 0.000 1.133 265 G CA -0.613 44.581 45.100 0.156 0.000 0.891 265 G HN 0.646 nan 8.290 nan 0.000 0.485 266 I N 2.005 122.592 120.570 0.029 0.000 2.321 266 I HA 0.130 4.299 4.170 -0.001 0.000 0.291 266 I C 0.516 176.642 176.117 0.015 0.000 0.998 266 I CA -0.913 60.401 61.300 0.022 0.000 1.227 266 I CB 1.239 39.268 38.000 0.048 0.000 1.368 266 I HN 0.379 nan 8.210 nan 0.000 0.466 267 N N 4.154 122.875 118.700 0.035 0.000 2.345 267 N HA -0.041 4.698 4.740 -0.001 0.000 0.243 267 N C 0.905 176.403 175.510 -0.021 0.000 1.246 267 N CA 0.505 53.579 53.050 0.041 0.000 0.863 267 N CB 1.295 39.779 38.487 -0.005 0.000 1.096 267 N HN 0.823 nan 8.380 nan 0.000 0.446 268 A N 3.505 126.298 122.820 -0.045 0.000 1.968 268 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 268 A C 1.920 179.466 177.584 -0.063 0.000 1.169 268 A CA 1.590 53.596 52.037 -0.052 0.000 0.638 268 A CB -0.505 18.459 19.000 -0.061 0.000 0.812 268 A HN 0.762 nan 8.150 nan 0.000 0.446 269 A N -0.475 122.290 122.820 -0.092 0.000 2.206 269 A HA 0.484 4.803 4.320 -0.001 0.000 0.211 269 A C 1.466 179.002 177.584 -0.079 0.000 1.158 269 A CA 0.870 52.850 52.037 -0.095 0.000 0.761 269 A CB -1.124 17.796 19.000 -0.133 0.000 0.801 269 A HN 0.822 nan 8.150 nan 0.000 0.473 270 S N 1.063 116.722 115.700 -0.069 0.000 2.515 270 S HA 0.379 4.849 4.470 -0.001 0.000 0.285 270 S C -0.876 173.702 174.600 -0.037 0.000 1.265 270 S CA -0.932 57.235 58.200 -0.054 0.000 1.079 270 S CB -0.013 63.162 63.200 -0.041 0.000 0.877 270 S HN 0.166 nan 8.310 nan 0.000 0.493 271 P HA -0.012 nan 4.420 nan 0.000 0.224 271 P C -0.029 177.266 177.300 -0.009 0.000 1.157 271 P CA 0.572 63.659 63.100 -0.022 0.000 0.799 271 P CB 0.011 31.697 31.700 -0.023 0.000 0.809 272 N N 0.199 118.895 118.700 -0.006 0.000 3.301 272 N HA 0.151 4.891 4.740 -0.001 0.000 0.289 272 N C 0.441 175.959 175.510 0.013 0.000 1.343 272 N CA -0.367 52.689 53.050 0.010 0.000 1.136 272 N CB 0.616 39.112 38.487 0.015 0.000 1.402 272 N HN 0.100 nan 8.380 nan 0.000 0.516 273 K N 0.837 121.245 120.400 0.015 0.000 2.062 273 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 273 K C 1.357 177.981 176.600 0.039 0.000 1.051 273 K CA 0.838 57.139 56.287 0.023 0.000 0.941 273 K CB 0.214 32.725 32.500 0.018 0.000 0.719 273 K HN 0.270 nan 8.250 nan 0.000 0.440 274 E N 1.244 121.470 120.200 0.043 0.000 2.058 274 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 274 E C 2.124 178.773 176.600 0.081 0.000 0.997 274 E CA 1.157 57.593 56.400 0.058 0.000 0.801 274 E CB -0.300 29.434 29.700 0.057 0.000 0.746 274 E HN 0.300 nan 8.360 nan 0.000 0.450 275 L N 0.403 121.681 121.223 0.091 0.000 2.046 275 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 275 L C 2.599 179.485 176.870 0.026 0.000 1.077 275 L CA 1.146 56.063 54.840 0.128 0.000 0.747 275 L CB -0.610 41.544 42.059 0.159 0.000 0.896 275 L HN 0.053 nan 8.230 nan 0.000 0.432 276 A N 1.328 124.159 122.820 0.018 0.000 1.908 276 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 276 A C 2.299 179.924 177.584 0.069 0.000 1.181 276 A CA 2.317 54.368 52.037 0.024 0.000 0.627 276 A CB -0.433 18.583 19.000 0.028 0.000 0.818 276 A HN 0.508 nan 8.150 nan 0.000 0.445 277 K N -0.473 119.965 120.400 0.063 0.000 2.103 277 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 277 K C 1.571 178.161 176.600 -0.017 0.000 1.052 277 K CA 1.753 58.071 56.287 0.053 0.000 0.945 277 K CB -0.225 32.323 32.500 0.081 0.000 0.722 277 K HN 0.213 nan 8.250 nan 0.000 0.443 278 E N 0.102 120.321 120.200 0.032 0.000 2.106 278 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 278 E C 1.538 178.174 176.600 0.060 0.000 0.984 278 E CA 0.952 57.402 56.400 0.084 0.000 0.806 278 E CB -0.335 29.489 29.700 0.206 0.000 0.750 278 E HN 0.458 nan 8.360 nan 0.000 0.458 279 F N 0.183 119.916 119.950 -0.363 0.000 2.113 279 F HA -0.043 4.483 4.527 -0.001 0.000 0.297 279 F C 1.659 177.339 175.800 -0.200 0.000 1.103 279 F CA 1.168 58.802 58.000 -0.610 0.000 1.248 279 F CB -0.079 38.322 39.000 -0.998 0.000 0.999 279 F HN -0.037 nan 8.300 nan 0.000 0.475 280 L N -0.289 120.797 121.223 -0.228 0.000 2.478 280 L HA -0.042 4.298 4.340 -0.001 0.000 0.223 280 L C 2.143 178.732 176.870 -0.469 0.000 1.140 280 L CA 0.885 55.515 54.840 -0.350 0.000 0.842 280 L CB -0.361 41.578 42.059 -0.201 0.000 0.953 280 L HN 0.305 nan 8.230 nan 0.000 0.452 281 E N -0.077 119.892 120.200 -0.385 0.000 2.083 281 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 281 E C 1.229 177.743 176.600 -0.144 0.000 0.950 281 E CA 0.143 56.281 56.400 -0.437 0.000 0.849 281 E CB 0.407 29.830 29.700 -0.462 0.000 0.827 281 E HN 0.395 nan 8.360 nan 0.000 0.465 282 N N -0.526 118.138 118.700 -0.059 0.000 2.383 282 N HA 0.008 4.747 4.740 -0.001 0.000 0.192 282 N C 0.105 175.456 175.510 -0.266 0.000 1.141 282 N CA 0.532 53.536 53.050 -0.077 0.000 0.851 282 N CB 0.636 39.103 38.487 -0.032 0.000 0.976 282 N HN 0.200 nan 8.380 nan 0.000 0.465 283 Y N 0.296 120.495 120.300 -0.169 0.000 3.034 283 Y HA 0.291 4.840 4.550 -0.001 0.000 0.139 283 Y C 0.485 176.217 175.900 -0.280 0.000 0.876 283 Y CA -0.661 57.317 58.100 -0.204 0.000 1.866 283 Y CB -0.323 37.992 38.460 -0.241 0.000 1.273 283 Y HN -0.174 nan 8.280 nan 0.000 0.317 284 L N 2.496 123.525 121.223 -0.325 0.000 2.565 284 L HA 0.202 4.542 4.340 -0.001 0.000 0.275 284 L C -0.407 176.365 176.870 -0.165 0.000 1.137 284 L CA 0.647 55.320 54.840 -0.278 0.000 0.915 284 L CB -0.304 41.525 42.059 -0.384 0.000 1.232 284 L HN 0.563 nan 8.230 nan 0.000 0.473 285 L N 3.042 124.210 121.223 -0.092 0.000 1.479 285 L HA -0.091 4.248 4.340 -0.001 0.000 0.494 285 L C -0.424 176.437 176.870 -0.015 0.000 0.790 285 L CA 0.477 55.307 54.840 -0.017 0.000 2.000 285 L CB -1.188 40.919 42.059 0.081 0.000 1.285 285 L HN 0.779 nan 8.230 nan 0.000 0.427 286 T N -4.256 110.258 114.554 -0.068 0.000 2.892 286 T HA 0.514 4.863 4.350 -0.001 0.000 0.311 286 T C 0.557 175.188 174.700 -0.116 0.000 1.033 286 T CA -0.025 62.034 62.100 -0.068 0.000 0.991 286 T CB 2.105 70.934 68.868 -0.066 0.000 0.981 286 T HN 0.146 nan 8.240 nan 0.000 0.457 287 D N 2.314 122.648 120.400 -0.110 0.000 3.447 287 D HA -0.342 4.297 4.640 -0.001 0.000 0.488 287 D C 1.460 177.558 176.300 -0.336 0.000 0.709 287 D CA 2.614 56.521 54.000 -0.156 0.000 1.484 287 D CB -0.647 40.151 40.800 -0.003 0.000 0.486 287 D HN 0.729 nan 8.370 nan 0.000 0.406 288 E N -0.106 119.990 120.200 -0.173 0.000 2.130 288 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 288 E C 2.149 178.648 176.600 -0.169 0.000 0.998 288 E CA 1.512 57.828 56.400 -0.141 0.000 0.806 288 E CB -0.650 29.012 29.700 -0.064 0.000 0.738 288 E HN 0.477 nan 8.360 nan 0.000 0.459 289 G N 0.582 109.281 108.800 -0.168 0.000 2.511 289 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 289 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 289 G C 1.476 176.260 174.900 -0.194 0.000 1.218 289 G CA 1.055 46.070 45.100 -0.142 0.000 0.788 289 G HN 0.200 nan 8.290 nan 0.000 0.560 290 L N 0.248 121.282 121.223 -0.314 0.000 2.093 290 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 290 L C 2.714 179.333 176.870 -0.419 0.000 1.085 290 L CA 1.328 55.957 54.840 -0.352 0.000 0.755 290 L CB -0.541 41.279 42.059 -0.400 0.000 0.904 290 L HN 0.363 nan 8.230 nan 0.000 0.435 291 E N 0.707 120.509 120.200 -0.663 0.000 2.187 291 E HA -0.293 4.057 4.350 -0.001 0.000 0.199 291 E C 2.130 178.685 176.600 -0.075 0.000 1.004 291 E CA 1.382 57.609 56.400 -0.289 0.000 0.813 291 E CB 0.076 29.664 29.700 -0.186 0.000 0.736 291 E HN 0.517 nan 8.360 nan 0.000 0.468 292 A N 0.193 122.956 122.820 -0.095 0.000 1.854 292 A HA -0.089 4.230 4.320 -0.001 0.000 0.214 292 A C 2.394 179.958 177.584 -0.035 0.000 1.192 292 A CA 1.237 53.249 52.037 -0.041 0.000 0.611 292 A CB -0.644 18.339 19.000 -0.028 0.000 0.832 292 A HN 0.192 nan 8.150 nan 0.000 0.442 293 V N 1.079 120.962 119.914 -0.050 0.000 2.287 293 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 293 V C 2.437 178.528 176.094 -0.005 0.000 1.053 293 V CA 2.415 64.689 62.300 -0.042 0.000 1.027 293 V CB -1.210 30.576 31.823 -0.061 0.000 0.646 293 V HN 0.722 nan 8.190 nan 0.000 0.447 294 N N 0.068 118.790 118.700 0.038 0.000 2.205 294 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 294 N C 1.744 177.301 175.510 0.078 0.000 1.015 294 N CA 1.496 54.607 53.050 0.102 0.000 0.862 294 N CB -0.171 38.459 38.487 0.237 0.000 0.986 294 N HN 0.475 nan 8.380 nan 0.000 0.429 295 K N -0.594 119.838 120.400 0.052 0.000 2.167 295 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 295 K C 1.296 177.901 176.600 0.008 0.000 1.052 295 K CA 1.089 57.398 56.287 0.036 0.000 0.956 295 K CB -0.054 32.463 32.500 0.028 0.000 0.735 295 K HN 0.216 nan 8.250 nan 0.000 0.451 296 D N 0.735 121.123 120.400 -0.020 0.000 2.103 296 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 296 D C -0.067 176.213 176.300 -0.032 0.000 0.978 296 D CA 1.339 55.305 54.000 -0.057 0.000 0.829 296 D CB 0.340 41.066 40.800 -0.124 0.000 0.981 296 D HN -0.188 nan 8.370 nan 0.000 0.464 297 K N -0.366 120.029 120.400 -0.008 0.000 2.588 297 K HA 0.356 4.676 4.320 -0.001 0.000 0.250 297 K C -2.799 173.828 176.600 0.046 0.000 0.972 297 K CA -2.133 54.168 56.287 0.023 0.000 0.821 297 K CB 2.026 34.539 32.500 0.021 0.000 1.249 297 K HN -0.225 nan 8.250 nan 0.000 0.442 298 P HA -0.074 nan 4.420 nan 0.000 0.266 298 P C 0.061 177.412 177.300 0.086 0.000 1.180 298 P CA 0.201 63.360 63.100 0.097 0.000 0.765 298 P CB 0.643 32.421 31.700 0.130 0.000 0.806 299 L N 0.613 121.896 121.223 0.099 0.000 2.537 299 L HA 0.235 4.574 4.340 -0.001 0.000 0.224 299 L C 1.501 178.416 176.870 0.075 0.000 1.065 299 L CA 1.000 55.888 54.840 0.080 0.000 0.860 299 L CB -0.251 41.866 42.059 0.097 0.000 1.086 299 L HN 0.768 nan 8.230 nan 0.000 0.482 300 G N 0.413 109.277 108.800 0.106 0.000 2.484 300 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.225 300 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.225 300 G C -0.089 174.866 174.900 0.091 0.000 1.250 300 G CA -0.344 44.823 45.100 0.111 0.000 0.926 300 G HN 0.426 nan 8.290 nan 0.000 0.581 301 A N -0.295 122.567 122.820 0.071 0.000 2.477 301 A HA 0.648 4.968 4.320 -0.001 0.000 0.246 301 A C 0.790 178.398 177.584 0.041 0.000 1.078 301 A CA 0.807 52.869 52.037 0.041 0.000 0.770 301 A CB 0.103 19.117 19.000 0.023 0.000 1.011 301 A HN 2.302 nan 8.150 nan 0.000 0.494 302 V N -0.220 119.727 119.914 0.056 0.000 2.715 302 V HA 0.726 4.845 4.120 -0.001 0.000 0.310 302 V C 1.002 177.142 176.094 0.078 0.000 1.054 302 V CA -0.174 62.178 62.300 0.086 0.000 0.928 302 V CB 0.861 32.797 31.823 0.189 0.000 1.007 302 V HN 1.325 nan 8.190 nan 0.000 0.437 303 A N 3.265 126.092 122.820 0.013 0.000 1.978 303 A HA 0.021 4.340 4.320 -0.001 0.000 0.220 303 A C 1.101 178.711 177.584 0.044 0.000 1.170 303 A CA 1.304 53.311 52.037 -0.050 0.000 0.636 303 A CB -0.512 18.368 19.000 -0.199 0.000 0.810 303 A HN 1.028 nan 8.150 nan 0.000 0.448 304 L N -0.049 121.204 121.223 0.051 0.000 2.380 304 L HA 0.189 4.529 4.340 -0.001 0.000 0.273 304 L C 1.125 178.053 176.870 0.097 0.000 1.138 304 L CA 0.243 55.093 54.840 0.015 0.000 0.832 304 L CB 0.587 42.661 42.059 0.026 0.000 1.124 304 L HN 0.234 nan 8.230 nan 0.000 0.454 305 K N 1.451 121.807 120.400 -0.073 0.000 2.007 305 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 305 K C 2.007 178.613 176.600 0.009 0.000 1.047 305 K CA 1.515 57.712 56.287 -0.150 0.000 0.937 305 K CB -0.071 32.189 32.500 -0.401 0.000 0.718 305 K HN 0.927 nan 8.250 nan 0.000 0.438 306 S N 0.631 116.333 115.700 0.003 0.000 2.353 306 S HA -0.239 4.230 4.470 -0.001 0.000 0.222 306 S C 2.042 176.709 174.600 0.111 0.000 1.035 306 S CA 1.225 59.451 58.200 0.043 0.000 1.025 306 S CB -0.818 62.403 63.200 0.035 0.000 0.902 306 S HN 0.376 nan 8.310 nan 0.000 0.440 307 Y N 2.083 122.389 120.300 0.010 0.000 2.561 307 Y HA 0.178 4.728 4.550 -0.001 0.000 0.291 307 Y C 2.409 178.339 175.900 0.049 0.000 1.141 307 Y CA 0.827 58.941 58.100 0.023 0.000 1.303 307 Y CB -0.158 38.310 38.460 0.014 0.000 1.015 307 Y HN 0.207 nan 8.280 nan 0.000 0.547 308 E N 0.773 121.016 120.200 0.071 0.000 2.033 308 E HA -0.154 4.196 4.350 -0.001 0.000 0.189 308 E C 1.804 178.404 176.600 0.000 0.000 0.979 308 E CA 1.330 57.761 56.400 0.051 0.000 0.802 308 E CB -0.105 29.754 29.700 0.265 0.000 0.763 308 E HN 0.611 nan 8.360 nan 0.000 0.449 309 E N 0.562 120.792 120.200 0.050 0.000 2.267 309 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 309 E C 1.876 178.457 176.600 -0.031 0.000 0.998 309 E CA 0.829 57.245 56.400 0.026 0.000 0.830 309 E CB 0.040 29.763 29.700 0.039 0.000 0.751 309 E HN 0.305 nan 8.360 nan 0.000 0.491 310 E N 0.814 120.964 120.200 -0.082 0.000 2.190 310 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 310 E C 2.018 178.506 176.600 -0.187 0.000 0.978 310 E CA 0.279 56.606 56.400 -0.121 0.000 0.839 310 E CB 0.147 29.779 29.700 -0.113 0.000 0.787 310 E HN 0.276 nan 8.360 nan 0.000 0.473 311 L N 0.612 121.667 121.223 -0.280 0.000 2.179 311 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 311 L C 2.618 179.417 176.870 -0.119 0.000 1.096 311 L CA 0.739 55.433 54.840 -0.244 0.000 0.779 311 L CB -0.365 41.508 42.059 -0.310 0.000 0.922 311 L HN 0.144 nan 8.230 nan 0.000 0.443 312 A N 0.034 122.803 122.820 -0.085 0.000 2.131 312 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 312 A C 2.136 179.688 177.584 -0.053 0.000 1.158 312 A CA 1.455 53.464 52.037 -0.048 0.000 0.665 312 A CB -0.305 18.683 19.000 -0.021 0.000 0.795 312 A HN 0.207 nan 8.150 nan 0.000 0.460 313 K N 0.611 120.974 120.400 -0.062 0.000 2.089 313 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 313 K C 0.603 177.158 176.600 -0.074 0.000 1.048 313 K CA 1.219 57.469 56.287 -0.061 0.000 0.926 313 K CB -0.252 32.212 32.500 -0.059 0.000 0.714 313 K HN 0.499 nan 8.250 nan 0.000 0.448 314 D N -0.191 120.158 120.400 -0.084 0.000 2.363 314 D HA 0.002 4.641 4.640 -0.001 0.000 0.263 314 D C -1.897 174.330 176.300 -0.122 0.000 1.258 314 D CA -1.950 51.982 54.000 -0.112 0.000 0.907 314 D CB 1.069 41.805 40.800 -0.108 0.000 1.107 314 D HN -0.084 nan 8.370 nan 0.000 0.495 315 P HA -0.180 nan 4.420 nan 0.000 0.217 315 P C 1.081 178.303 177.300 -0.131 0.000 1.151 315 P CA 1.436 64.460 63.100 -0.127 0.000 0.849 315 P CB 0.196 31.804 31.700 -0.154 0.000 0.787 316 R N -1.061 119.297 120.500 -0.238 0.000 2.096 316 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 316 R C 2.153 178.460 176.300 0.012 0.000 1.127 316 R CA 1.085 57.017 56.100 -0.281 0.000 0.968 316 R CB -0.862 28.886 30.300 -0.921 0.000 0.861 316 R HN 0.195 nan 8.270 nan 0.000 0.440 317 I N 0.959 121.539 120.570 0.017 0.000 2.252 317 I HA -0.127 4.043 4.170 -0.001 0.000 0.245 317 I C 2.448 178.600 176.117 0.057 0.000 1.102 317 I CA 1.233 62.604 61.300 0.119 0.000 1.385 317 I CB -1.396 36.640 38.000 0.060 0.000 1.064 317 I HN 0.131 nan 8.210 nan 0.000 0.414 318 A N 0.653 123.476 122.820 0.005 0.000 2.067 318 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 318 A C 2.440 180.023 177.584 -0.001 0.000 1.158 318 A CA 1.530 53.562 52.037 -0.008 0.000 0.661 318 A CB -0.500 18.488 19.000 -0.022 0.000 0.801 318 A HN 0.406 nan 8.150 nan 0.000 0.452 319 A N -1.303 121.529 122.820 0.019 0.000 2.021 319 A HA 0.085 4.405 4.320 -0.001 0.000 0.216 319 A C 2.153 179.769 177.584 0.053 0.000 1.163 319 A CA 1.731 53.786 52.037 0.031 0.000 0.676 319 A CB -0.671 18.353 19.000 0.040 0.000 0.818 319 A HN 0.378 nan 8.150 nan 0.000 0.453 320 T N -0.385 114.226 114.554 0.095 0.000 2.896 320 T HA -0.088 4.261 4.350 -0.001 0.000 0.263 320 T C 1.895 176.610 174.700 0.025 0.000 1.050 320 T CA 1.682 63.831 62.100 0.082 0.000 1.140 320 T CB -0.195 68.750 68.868 0.129 0.000 0.877 320 T HN 0.386 nan 8.240 nan 0.000 0.457 321 M N 1.482 121.081 119.600 -0.001 0.000 2.175 321 M HA 0.044 4.523 4.480 -0.001 0.000 0.264 321 M C 2.061 178.297 176.300 -0.107 0.000 1.063 321 M CA 1.399 56.659 55.300 -0.067 0.000 1.119 321 M CB -0.448 32.084 32.600 -0.112 0.000 1.377 321 M HN 0.015 nan 8.290 nan 0.000 0.415 322 E N 0.084 120.241 120.200 -0.071 0.000 2.058 322 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 322 E C 1.857 178.408 176.600 -0.082 0.000 0.997 322 E CA 1.223 57.578 56.400 -0.075 0.000 0.801 322 E CB -0.376 29.299 29.700 -0.042 0.000 0.746 322 E HN 0.605 nan 8.360 nan 0.000 0.450 323 N N 0.442 119.112 118.700 -0.050 0.000 2.120 323 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 323 N C 1.763 177.239 175.510 -0.058 0.000 1.024 323 N CA 1.217 54.244 53.050 -0.039 0.000 0.852 323 N CB -0.140 38.341 38.487 -0.010 0.000 1.003 323 N HN 0.103 nan 8.380 nan 0.000 0.424 324 A N 1.156 123.937 122.820 -0.066 0.000 1.898 324 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 324 A C 2.051 179.426 177.584 -0.348 0.000 1.181 324 A CA 1.036 53.031 52.037 -0.071 0.000 0.620 324 A CB -0.518 18.517 19.000 0.057 0.000 0.819 324 A HN 0.317 nan 8.150 nan 0.000 0.442 325 Q N -0.880 118.625 119.800 -0.491 0.000 2.364 325 Q HA -0.095 4.244 4.340 -0.001 0.000 0.209 325 Q C 1.168 176.938 176.000 -0.382 0.000 0.977 325 Q CA 1.261 56.644 55.803 -0.701 0.000 0.885 325 Q CB -0.029 28.430 28.738 -0.465 0.000 0.941 325 Q HN 0.612 nan 8.270 nan 0.000 0.464 326 K N -0.918 119.351 120.400 -0.218 0.000 2.374 326 K HA 0.136 4.455 4.320 -0.001 0.000 0.202 326 K C 0.641 177.206 176.600 -0.059 0.000 1.040 326 K CA -0.087 56.135 56.287 -0.109 0.000 1.085 326 K CB 1.111 33.569 32.500 -0.070 0.000 0.873 326 K HN 0.083 nan 8.250 nan 0.000 0.539 327 G N 0.895 109.661 108.800 -0.057 0.000 2.516 327 G HA2 0.078 4.038 3.960 -0.001 0.000 0.276 327 G HA3 0.078 4.038 3.960 -0.001 0.000 0.276 327 G C -0.963 173.982 174.900 0.076 0.000 1.390 327 G CA -0.279 44.835 45.100 0.023 0.000 1.050 327 G HN 0.121 nan 8.290 nan 0.000 0.519 328 E N -0.532 119.760 120.200 0.152 0.000 2.267 328 E HA 0.286 4.636 4.350 -0.001 0.000 0.248 328 E C -0.346 176.507 176.600 0.421 0.000 0.899 328 E CA -0.564 55.981 56.400 0.242 0.000 0.764 328 E CB 0.781 30.566 29.700 0.142 0.000 1.227 328 E HN 0.323 nan 8.360 nan 0.000 0.421 329 I N 4.087 124.850 120.570 0.321 0.000 2.978 329 I HA -0.119 4.050 4.170 -0.001 0.000 0.293 329 I C 0.985 177.313 176.117 0.352 0.000 1.218 329 I CA 0.867 62.344 61.300 0.294 0.000 1.393 329 I CB -0.090 37.997 38.000 0.144 0.000 1.394 329 I HN 0.484 nan 8.210 nan 0.000 0.541 330 M N 9.065 128.898 119.600 0.388 0.000 2.268 330 M HA 0.177 4.656 4.480 -0.001 0.000 0.349 330 M C -2.159 174.144 176.300 0.006 0.000 1.485 330 M CA -1.270 54.101 55.300 0.118 0.000 1.094 330 M CB 0.446 33.041 32.600 -0.008 0.000 1.843 330 M HN 0.214 nan 8.290 nan 0.000 0.460 331 P HA 0.021 nan 4.420 nan 0.000 0.266 331 P C -0.647 176.514 177.300 -0.232 0.000 1.195 331 P CA 0.200 63.150 63.100 -0.249 0.000 0.768 331 P CB 0.343 31.659 31.700 -0.639 0.000 0.838 332 N N 2.180 120.817 118.700 -0.105 0.000 2.230 332 N HA 0.045 4.785 4.740 -0.001 0.000 0.202 332 N C 0.519 176.032 175.510 0.006 0.000 1.119 332 N CA -0.174 52.840 53.050 -0.061 0.000 0.851 332 N CB -0.808 37.701 38.487 0.037 0.000 0.990 332 N HN 0.389 nan 8.380 nan 0.000 0.497 333 I N -2.713 117.791 120.570 -0.109 0.000 2.938 333 I HA 0.254 4.423 4.170 -0.001 0.000 0.285 333 I C -1.274 174.782 176.117 -0.103 0.000 1.182 333 I CA -1.629 59.602 61.300 -0.114 0.000 1.388 333 I CB 0.383 38.175 38.000 -0.348 0.000 1.390 333 I HN -0.230 nan 8.210 nan 0.000 0.600 334 P HA -0.098 nan 4.420 nan 0.000 0.226 334 P C 1.073 178.362 177.300 -0.018 0.000 1.153 334 P CA 1.131 64.229 63.100 -0.003 0.000 0.777 334 P CB 0.179 31.898 31.700 0.031 0.000 0.794 335 Q N -1.088 118.659 119.800 -0.088 0.000 2.297 335 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 335 Q C 2.150 178.196 176.000 0.076 0.000 0.962 335 Q CA 0.947 56.744 55.803 -0.009 0.000 0.879 335 Q CB -0.796 27.897 28.738 -0.075 0.000 0.947 335 Q HN 0.084 nan 8.270 nan 0.000 0.462 336 M N -0.239 119.330 119.600 -0.051 0.000 2.260 336 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 336 M C 1.575 177.890 176.300 0.025 0.000 1.066 336 M CA 1.350 56.591 55.300 -0.100 0.000 1.082 336 M CB -0.129 32.331 32.600 -0.232 0.000 1.388 336 M HN 0.073 nan 8.290 nan 0.000 0.419 337 S N 0.018 115.792 115.700 0.124 0.000 2.368 337 S HA -0.090 4.379 4.470 -0.001 0.000 0.225 337 S C 2.045 176.790 174.600 0.242 0.000 1.030 337 S CA 1.263 59.589 58.200 0.211 0.000 0.999 337 S CB -0.729 62.549 63.200 0.130 0.000 0.844 337 S HN 0.675 nan 8.310 nan 0.000 0.459 338 A N 1.012 123.955 122.820 0.206 0.000 1.898 338 A HA 0.106 4.425 4.320 -0.001 0.000 0.214 338 A C 1.847 179.596 177.584 0.276 0.000 1.183 338 A CA 0.861 53.048 52.037 0.251 0.000 0.622 338 A CB -0.846 18.275 19.000 0.202 0.000 0.824 338 A HN 0.452 nan 8.150 nan 0.000 0.444 339 F N -0.437 119.524 119.950 0.018 0.000 2.065 339 F HA -0.282 4.244 4.527 -0.001 0.000 0.298 339 F C 2.068 177.799 175.800 -0.115 0.000 1.112 339 F CA 2.121 60.024 58.000 -0.161 0.000 1.212 339 F CB -0.475 38.279 39.000 -0.410 0.000 0.975 339 F HN 0.432 nan 8.300 nan 0.000 0.476 340 W N -0.867 120.516 121.300 0.138 0.000 2.317 340 W HA -0.302 4.357 4.660 -0.001 0.000 0.318 340 W C 2.602 179.114 176.519 -0.011 0.000 1.227 340 W CA 1.484 58.849 57.345 0.033 0.000 1.269 340 W CB -1.172 28.342 29.460 0.090 0.000 1.155 340 W HN 0.286 nan 8.180 nan 0.000 0.484 341 Y N 1.161 121.587 120.300 0.210 0.000 2.207 341 Y HA -0.263 4.286 4.550 -0.001 0.000 0.287 341 Y C 2.206 178.125 175.900 0.031 0.000 1.156 341 Y CA 2.038 60.202 58.100 0.106 0.000 1.182 341 Y CB -0.866 37.647 38.460 0.090 0.000 0.979 341 Y HN -0.079 nan 8.280 nan 0.000 0.521 342 A N 0.146 122.781 122.820 -0.309 0.000 1.858 342 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 342 A C 2.289 179.653 177.584 -0.366 0.000 1.190 342 A CA 2.245 54.013 52.037 -0.449 0.000 0.617 342 A CB -1.348 17.500 19.000 -0.254 0.000 0.827 342 A HN 0.364 nan 8.150 nan 0.000 0.443 343 V N 0.025 119.728 119.914 -0.352 0.000 2.407 343 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 343 V C 2.597 178.655 176.094 -0.060 0.000 1.055 343 V CA 2.261 64.433 62.300 -0.212 0.000 1.049 343 V CB -0.943 30.727 31.823 -0.254 0.000 0.662 343 V HN 0.619 nan 8.190 nan 0.000 0.455 344 R N 1.069 121.551 120.500 -0.030 0.000 2.112 344 R HA -0.189 4.151 4.340 -0.001 0.000 0.242 344 R C 2.269 178.544 176.300 -0.041 0.000 1.137 344 R CA 2.687 58.799 56.100 0.019 0.000 0.944 344 R CB -1.107 29.224 30.300 0.051 0.000 0.857 344 R HN 0.564 nan 8.270 nan 0.000 0.435 345 T N -0.209 114.252 114.554 -0.154 0.000 2.985 345 T HA 0.080 4.429 4.350 -0.001 0.000 0.266 345 T C 1.796 176.437 174.700 -0.099 0.000 1.076 345 T CA 0.884 62.900 62.100 -0.140 0.000 1.135 345 T CB -0.260 68.464 68.868 -0.239 0.000 0.890 345 T HN 0.395 nan 8.240 nan 0.000 0.480 346 A N 1.189 123.943 122.820 -0.111 0.000 1.902 346 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 346 A C 2.545 180.114 177.584 -0.025 0.000 1.181 346 A CA 1.168 53.164 52.037 -0.067 0.000 0.623 346 A CB -0.940 18.015 19.000 -0.074 0.000 0.818 346 A HN 0.349 nan 8.150 nan 0.000 0.443 347 V N -0.434 119.481 119.914 0.001 0.000 2.323 347 V HA -0.188 3.931 4.120 -0.001 0.000 0.244 347 V C 2.349 178.453 176.094 0.017 0.000 1.041 347 V CA 1.803 64.120 62.300 0.029 0.000 1.025 347 V CB -0.606 31.267 31.823 0.083 0.000 0.656 347 V HN 0.503 nan 8.190 nan 0.000 0.451 348 I N 0.964 121.542 120.570 0.013 0.000 2.335 348 I HA -0.229 3.940 4.170 -0.001 0.000 0.251 348 I C 2.099 178.214 176.117 -0.003 0.000 1.129 348 I CA 1.557 62.861 61.300 0.007 0.000 1.402 348 I CB -0.501 37.505 38.000 0.010 0.000 1.069 348 I HN 0.352 nan 8.210 nan 0.000 0.424 349 N N 0.257 118.950 118.700 -0.012 0.000 2.173 349 N HA -0.008 4.731 4.740 -0.001 0.000 0.184 349 N C 1.918 177.421 175.510 -0.012 0.000 1.025 349 N CA 1.440 54.481 53.050 -0.014 0.000 0.852 349 N CB -0.560 37.914 38.487 -0.021 0.000 0.998 349 N HN 0.343 nan 8.380 nan 0.000 0.427 350 A N 0.742 123.555 122.820 -0.012 0.000 1.930 350 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 350 A C 2.265 179.840 177.584 -0.014 0.000 1.175 350 A CA 1.806 53.836 52.037 -0.013 0.000 0.627 350 A CB -0.894 18.099 19.000 -0.012 0.000 0.815 350 A HN 0.300 nan 8.150 nan 0.000 0.443 351 A N 0.480 123.293 122.820 -0.011 0.000 1.858 351 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 351 A C 2.474 180.046 177.584 -0.020 0.000 1.190 351 A CA 2.334 54.361 52.037 -0.017 0.000 0.617 351 A CB -1.079 17.913 19.000 -0.014 0.000 0.827 351 A HN 1.014 nan 8.150 nan 0.000 0.443 352 S N -1.674 114.017 115.700 -0.015 0.000 2.474 352 S HA 0.265 4.734 4.470 -0.001 0.000 0.235 352 S C 1.575 176.166 174.600 -0.015 0.000 0.997 352 S CA 1.313 59.505 58.200 -0.014 0.000 0.949 352 S CB -0.551 62.643 63.200 -0.009 0.000 0.766 352 S HN 2.021 nan 8.310 nan 0.000 0.517 353 G N 1.843 110.634 108.800 -0.015 0.000 2.176 353 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.253 353 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.253 353 G C 0.806 175.699 174.900 -0.012 0.000 0.979 353 G CA 0.491 45.582 45.100 -0.015 0.000 0.641 353 G HN 0.628 nan 8.290 nan 0.000 0.530 354 R N 0.852 121.346 120.500 -0.010 0.000 2.080 354 R HA -0.059 4.280 4.340 -0.001 0.000 0.236 354 R C 1.309 177.604 176.300 -0.008 0.000 1.137 354 R CA 1.971 58.066 56.100 -0.008 0.000 0.943 354 R CB -0.225 30.072 30.300 -0.006 0.000 0.846 354 R HN 0.668 nan 8.270 nan 0.000 0.431 355 Q N 0.611 120.405 119.800 -0.009 0.000 2.348 355 Q HA 0.308 4.647 4.340 -0.001 0.000 0.271 355 Q C -0.867 175.127 176.000 -0.010 0.000 1.067 355 Q CA -0.777 55.020 55.803 -0.009 0.000 0.839 355 Q CB 1.764 30.497 28.738 -0.010 0.000 1.354 355 Q HN 0.174 nan 8.270 nan 0.000 0.447 356 T N -1.512 113.037 114.554 -0.008 0.000 2.856 356 T HA 0.077 4.426 4.350 -0.001 0.000 0.306 356 T C 1.462 176.157 174.700 -0.009 0.000 1.062 356 T CA -0.250 61.846 62.100 -0.007 0.000 1.083 356 T CB 0.591 69.456 68.868 -0.005 0.000 0.984 356 T HN 0.476 nan 8.240 nan 0.000 0.542 357 V N 1.605 121.514 119.914 -0.009 0.000 2.252 357 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 357 V C 2.559 178.646 176.094 -0.012 0.000 1.056 357 V CA 2.261 64.554 62.300 -0.012 0.000 1.022 357 V CB -0.929 30.888 31.823 -0.009 0.000 0.641 357 V HN 0.913 nan 8.190 nan 0.000 0.445 358 D N 0.845 121.240 120.400 -0.008 0.000 2.149 358 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 358 D C 2.169 178.464 176.300 -0.007 0.000 0.990 358 D CA 1.766 55.762 54.000 -0.007 0.000 0.839 358 D CB -0.170 40.628 40.800 -0.004 0.000 0.948 358 D HN 0.538 nan 8.370 nan 0.000 0.460 359 A N 1.468 124.283 122.820 -0.007 0.000 1.855 359 A HA 0.140 4.460 4.320 -0.001 0.000 0.213 359 A C 2.404 179.981 177.584 -0.012 0.000 1.195 359 A CA 1.650 53.683 52.037 -0.007 0.000 0.610 359 A CB -0.670 18.326 19.000 -0.006 0.000 0.837 359 A HN 0.230 nan 8.150 nan 0.000 0.444 360 A N -1.078 121.733 122.820 -0.016 0.000 2.019 360 A HA 0.033 4.352 4.320 -0.001 0.000 0.219 360 A C 1.922 179.489 177.584 -0.027 0.000 1.164 360 A CA 1.583 53.606 52.037 -0.023 0.000 0.644 360 A CB -0.337 18.649 19.000 -0.022 0.000 0.805 360 A HN 0.379 nan 8.150 nan 0.000 0.449 361 L N -1.439 119.772 121.223 -0.020 0.000 2.249 361 L HA 0.204 4.543 4.340 -0.001 0.000 0.207 361 L C 2.734 179.597 176.870 -0.013 0.000 1.090 361 L CA 1.432 56.261 54.840 -0.018 0.000 0.802 361 L CB -0.989 41.059 42.059 -0.018 0.000 0.947 361 L HN 0.362 nan 8.230 nan 0.000 0.453 362 A N -0.787 122.027 122.820 -0.010 0.000 1.898 362 A HA 0.060 4.380 4.320 -0.001 0.000 0.214 362 A C 2.348 179.929 177.584 -0.005 0.000 1.183 362 A CA 1.207 53.242 52.037 -0.003 0.000 0.622 362 A CB -0.594 18.407 19.000 0.000 0.000 0.824 362 A HN 0.301 nan 8.150 nan 0.000 0.444 363 A N -0.246 122.567 122.820 -0.011 0.000 2.119 363 A HA 0.310 4.630 4.320 -0.001 0.000 0.217 363 A C 2.307 179.873 177.584 -0.030 0.000 1.153 363 A CA 1.557 53.586 52.037 -0.014 0.000 0.692 363 A CB -0.673 18.318 19.000 -0.015 0.000 0.799 363 A HN 0.840 nan 8.150 nan 0.000 0.458 364 A N 0.709 123.502 122.820 -0.046 0.000 1.841 364 A HA -0.209 4.111 4.320 -0.001 0.000 0.214 364 A C 2.197 179.745 177.584 -0.060 0.000 1.195 364 A CA 1.690 53.678 52.037 -0.082 0.000 0.611 364 A CB -0.724 18.218 19.000 -0.097 0.000 0.835 364 A HN 0.739 nan 8.150 nan 0.000 0.443 365 Q N -1.331 118.453 119.800 -0.026 0.000 2.297 365 Q HA -0.097 4.242 4.340 -0.001 0.000 0.204 365 Q C 1.772 177.787 176.000 0.025 0.000 0.962 365 Q CA 1.825 57.630 55.803 0.002 0.000 0.879 365 Q CB -0.773 27.978 28.738 0.021 0.000 0.947 365 Q HN 0.488 nan 8.270 nan 0.000 0.462 366 T N 0.523 115.090 114.554 0.021 0.000 2.812 366 T HA -0.059 4.290 4.350 -0.001 0.000 0.264 366 T C 1.667 176.395 174.700 0.047 0.000 1.042 366 T CA 1.340 63.461 62.100 0.035 0.000 1.140 366 T CB -0.232 68.653 68.868 0.028 0.000 0.870 366 T HN 0.339 nan 8.240 nan 0.000 0.445 367 N N 1.109 119.832 118.700 0.038 0.000 2.289 367 N HA 0.050 4.789 4.740 -0.001 0.000 0.184 367 N C 1.942 177.521 175.510 0.114 0.000 1.016 367 N CA 1.156 54.250 53.050 0.073 0.000 0.872 367 N CB -0.362 38.148 38.487 0.038 0.000 0.973 367 N HN 0.583 nan 8.380 nan 0.000 0.433 368 A N 0.712 123.577 122.820 0.075 0.000 1.874 368 A HA 0.195 4.514 4.320 -0.001 0.000 0.214 368 A C 2.316 179.977 177.584 0.128 0.000 1.189 368 A CA 1.389 53.490 52.037 0.106 0.000 0.615 368 A CB -0.642 18.389 19.000 0.052 0.000 0.830 368 A HN 0.256 nan 8.150 nan 0.000 0.443 369 A N -0.179 122.704 122.820 0.105 0.000 1.969 369 A HA 0.236 4.555 4.320 -0.001 0.000 0.218 369 A C 2.390 180.031 177.584 0.095 0.000 1.169 369 A CA 1.862 53.965 52.037 0.109 0.000 0.635 369 A CB -0.751 18.304 19.000 0.092 0.000 0.810 369 A HN 0.937 nan 8.150 nan 0.000 0.445 370 A N -1.419 121.453 122.820 0.087 0.000 1.930 370 A HA 0.046 4.365 4.320 -0.001 0.000 0.215 370 A C 2.075 179.709 177.584 0.083 0.000 1.176 370 A CA 1.840 53.923 52.037 0.077 0.000 0.632 370 A CB -0.378 18.664 19.000 0.071 0.000 0.819 370 A HN 0.441 nan 8.150 nan 0.000 0.445 371 M N 0.088 119.754 119.600 0.110 0.000 2.254 371 M HA 0.091 4.570 4.480 -0.001 0.000 0.265 371 M C 2.101 178.454 176.300 0.089 0.000 1.066 371 M CA 1.201 56.565 55.300 0.106 0.000 1.123 371 M CB -0.587 32.124 32.600 0.184 0.000 1.388 371 M HN 0.388 nan 8.290 nan 0.000 0.425 372 A N -1.088 121.797 122.820 0.109 0.000 2.024 372 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 372 A C 2.137 179.764 177.584 0.072 0.000 1.164 372 A CA 2.247 54.346 52.037 0.103 0.000 0.643 372 A CB -1.232 17.847 19.000 0.131 0.000 0.806 372 A HN 0.644 nan 8.150 nan 0.000 0.451 373 T N -3.740 110.852 114.554 0.063 0.000 2.990 373 T HA 0.258 4.607 4.350 -0.001 0.000 0.250 373 T C 1.698 176.422 174.700 0.040 0.000 1.041 373 T CA 0.442 62.571 62.100 0.048 0.000 1.010 373 T CB -0.202 68.691 68.868 0.043 0.000 1.003 373 T HN 0.210 nan 8.240 nan 0.000 0.499 374 L N 0.257 121.504 121.223 0.039 0.000 2.131 374 L HA 0.004 4.343 4.340 -0.001 0.000 0.210 374 L C 2.346 179.228 176.870 0.019 0.000 1.092 374 L CA 1.510 56.366 54.840 0.027 0.000 0.759 374 L CB -0.020 42.053 42.059 0.023 0.000 0.903 374 L HN 0.249 nan 8.230 nan 0.000 0.435 375 E N -1.345 118.866 120.200 0.018 0.000 2.406 375 E HA -0.072 4.277 4.350 -0.001 0.000 0.204 375 E C 1.703 178.321 176.600 0.030 0.000 0.820 375 E CA 0.018 56.426 56.400 0.013 0.000 1.136 375 E CB -0.074 29.619 29.700 -0.013 0.000 1.129 375 E HN 0.177 nan 8.360 nan 0.000 0.530 376 K N 1.090 121.512 120.400 0.037 0.000 2.280 376 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 376 K C 1.710 178.342 176.600 0.052 0.000 1.047 376 K CA 0.760 57.073 56.287 0.044 0.000 0.942 376 K CB 0.212 32.739 32.500 0.045 0.000 0.739 376 K HN 0.033 nan 8.250 nan 0.000 0.457 377 L N -0.016 121.239 121.223 0.053 0.000 2.445 377 L HA 0.106 4.446 4.340 -0.001 0.000 0.207 377 L C 2.208 179.127 176.870 0.083 0.000 1.053 377 L CA 0.676 55.554 54.840 0.063 0.000 0.841 377 L CB -0.261 41.825 42.059 0.045 0.000 1.074 377 L HN 0.040 nan 8.230 nan 0.000 0.479 378 M N -0.242 119.397 119.600 0.066 0.000 2.064 378 M HA -0.128 4.352 4.480 -0.001 0.000 0.260 378 M C 1.919 178.275 176.300 0.093 0.000 1.073 378 M CA 1.808 57.155 55.300 0.078 0.000 1.124 378 M CB -0.413 32.216 32.600 0.049 0.000 1.326 378 M HN -0.094 nan 8.290 nan 0.000 0.410 379 K N 0.014 120.451 120.400 0.062 0.000 2.515 379 K HA 0.034 4.353 4.320 -0.001 0.000 0.196 379 K C 1.640 178.274 176.600 0.057 0.000 1.038 379 K CA 0.948 57.264 56.287 0.049 0.000 0.967 379 K CB -0.315 32.201 32.500 0.027 0.000 0.780 379 K HN 0.487 nan 8.250 nan 0.000 0.483 380 A N -0.369 122.502 122.820 0.085 0.000 1.903 380 A HA -0.038 4.281 4.320 -0.001 0.000 0.213 380 A C 1.860 179.519 177.584 0.125 0.000 1.185 380 A CA 0.487 52.579 52.037 0.091 0.000 0.628 380 A CB -0.330 18.728 19.000 0.097 0.000 0.830 380 A HN 0.282 nan 8.150 nan 0.000 0.446 381 F N 0.055 120.017 119.950 0.021 0.000 2.473 381 F HA 0.072 4.599 4.527 -0.001 0.000 0.294 381 F C 2.199 178.013 175.800 0.024 0.000 1.103 381 F CA 1.077 59.090 58.000 0.022 0.000 1.442 381 F CB 0.211 39.221 39.000 0.017 0.000 1.097 381 F HN 0.147 nan 8.300 nan 0.000 0.547 382 E N -0.015 120.259 120.200 0.124 0.000 2.070 382 E HA -0.243 4.107 4.350 -0.001 0.000 0.197 382 E C 2.272 178.844 176.600 -0.047 0.000 1.004 382 E CA 1.546 57.975 56.400 0.048 0.000 0.805 382 E CB -0.465 29.272 29.700 0.063 0.000 0.744 382 E HN 0.330 nan 8.360 nan 0.000 0.451 383 S N -0.344 115.331 115.700 -0.042 0.000 2.446 383 S HA 0.008 4.477 4.470 -0.001 0.000 0.225 383 S C 1.969 176.533 174.600 -0.059 0.000 1.016 383 S CA 0.484 58.660 58.200 -0.040 0.000 0.943 383 S CB -0.019 63.167 63.200 -0.023 0.000 0.786 383 S HN 0.286 nan 8.310 nan 0.000 0.508 384 L N 1.492 122.626 121.223 -0.149 0.000 2.023 384 L HA 0.099 4.439 4.340 -0.001 0.000 0.205 384 L C 2.200 178.868 176.870 -0.337 0.000 1.073 384 L CA 1.888 56.606 54.840 -0.203 0.000 0.745 384 L CB -0.505 41.411 42.059 -0.238 0.000 0.900 384 L HN 0.142 nan 8.230 nan 0.000 0.435 385 K N -0.172 119.842 120.400 -0.643 0.000 2.147 385 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 385 K C 2.251 178.727 176.600 -0.206 0.000 1.049 385 K CA 1.715 57.689 56.287 -0.521 0.000 0.936 385 K CB -0.529 31.601 32.500 -0.617 0.000 0.722 385 K HN 0.423 nan 8.250 nan 0.000 0.446 386 S N -1.222 114.400 115.700 -0.130 0.000 2.382 386 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 386 S C 1.623 176.260 174.600 0.061 0.000 1.027 386 S CA 1.249 59.436 58.200 -0.022 0.000 0.991 386 S CB -0.381 62.817 63.200 -0.004 0.000 0.823 386 S HN 0.476 nan 8.310 nan 0.000 0.469 387 F N 1.295 121.175 119.950 -0.118 0.000 2.480 387 F HA 0.329 4.856 4.527 -0.001 0.000 0.280 387 F C 2.721 178.468 175.800 -0.089 0.000 1.002 387 F CA 1.281 59.227 58.000 -0.091 0.000 1.325 387 F CB -1.040 37.911 39.000 -0.083 0.000 1.134 387 F HN 0.271 nan 8.300 nan 0.000 0.646 388 Q N 0.676 120.288 119.800 -0.313 0.000 2.291 388 Q HA 0.018 4.358 4.340 -0.001 0.000 0.205 388 Q C 1.865 177.697 176.000 -0.280 0.000 0.970 388 Q CA 2.132 57.697 55.803 -0.396 0.000 0.876 388 Q CB -1.493 27.116 28.738 -0.215 0.000 0.935 388 Q HN 0.689 nan 8.270 nan 0.000 0.455 389 Q N -1.981 117.694 119.800 -0.208 0.000 2.252 389 Q HA 0.320 4.659 4.340 -0.001 0.000 0.195 389 Q C 2.343 178.267 176.000 -0.126 0.000 0.974 389 Q CA 2.883 58.602 55.803 -0.141 0.000 0.846 389 Q CB -1.176 27.501 28.738 -0.101 0.000 0.943 389 Q HN 1.651 nan 8.270 nan 0.000 0.516 390 Q N -1.832 117.908 119.800 -0.100 0.000 2.443 390 Q HA -0.212 4.127 4.340 -0.001 0.000 0.445 390 Q C 1.585 177.557 176.000 -0.046 0.000 0.566 390 Q CA 4.211 59.980 55.803 -0.057 0.000 0.976 390 Q CB -2.369 26.337 28.738 -0.053 0.000 2.346 390 Q HN 2.260 nan 8.270 nan 0.000 1.001 404 Q N 1.072 120.874 119.800 0.002 0.000 2.334 404 Q HA 0.638 4.978 4.340 -0.001 0.000 0.249 404 Q C -3.033 172.956 176.000 -0.018 0.000 0.909 404 Q CA -0.954 54.847 55.803 -0.004 0.000 0.823 404 Q CB 1.232 29.969 28.738 -0.003 0.000 1.353 404 Q HN 0.504 nan 8.270 nan 0.000 0.433 405 P HA 0.565 nan 4.420 nan 0.000 0.293 405 P C -2.626 174.649 177.300 -0.042 0.000 1.313 405 P CA -1.466 61.598 63.100 -0.061 0.000 0.787 405 P CB 1.530 33.150 31.700 -0.134 0.000 0.910 406 P HA 0.335 nan 4.420 nan 0.000 0.205 406 P C -2.272 175.019 177.300 -0.015 0.000 1.856 406 P CA -1.596 61.493 63.100 -0.018 0.000 1.096 406 P CB -0.154 31.538 31.700 -0.012 0.000 1.829 407 P HA -0.081 nan 4.420 nan 0.000 0.274 407 P C -2.160 175.139 177.300 -0.002 0.000 1.177 407 P CA 0.099 63.190 63.100 -0.015 0.000 0.766 407 P CB -0.462 31.231 31.700 -0.012 0.000 0.771 408 P HA 0.451 nan 4.420 nan 0.000 0.289 408 P C -2.269 175.041 177.300 0.017 0.000 1.300 408 P CA -1.278 61.830 63.100 0.015 0.000 0.828 408 P CB -0.358 31.356 31.700 0.023 0.000 1.235 409 P HA 0.314 nan 4.420 nan 0.000 0.327 409 P C -1.983 175.331 177.300 0.024 0.000 1.342 409 P CA -0.353 62.761 63.100 0.022 0.000 0.761 409 P CB -1.346 30.369 31.700 0.025 0.000 1.675 410 P HA 0.390 nan 4.420 nan 0.000 0.320 410 P C -2.502 174.808 177.300 0.018 0.000 1.341 410 P CA -0.373 62.741 63.100 0.023 0.000 0.837 410 P CB -1.486 30.230 31.700 0.027 0.000 2.074 411 P HA 0.380 nan 4.420 nan 0.000 0.295 411 P C -2.486 174.822 177.300 0.012 0.000 1.354 411 P CA -1.470 61.638 63.100 0.013 0.000 0.814 411 P CB -0.154 31.553 31.700 0.012 0.000 0.935 412 P HA 0.324 nan 4.420 nan 0.000 0.212 412 P C -2.558 174.748 177.300 0.011 0.000 1.860 412 P CA -1.648 61.459 63.100 0.011 0.000 1.135 412 P CB 0.041 31.749 31.700 0.013 0.000 1.801 413 P HA 0.390 nan 4.420 nan 0.000 0.287 413 P C -2.315 174.990 177.300 0.008 0.000 1.294 413 P CA -1.055 62.050 63.100 0.009 0.000 0.776 413 P CB 0.518 32.223 31.700 0.008 0.000 0.889 414 P HA 0.669 nan 4.420 nan 0.000 0.288 414 P C -2.071 175.234 177.300 0.008 0.000 1.300 414 P CA -0.566 62.539 63.100 0.008 0.000 0.910 414 P CB -0.153 31.553 31.700 0.010 0.000 1.256 415 P HA -0.045 nan 4.420 nan 0.000 0.299 415 P C -0.223 177.081 177.300 0.006 0.000 1.970 415 P CA 1.784 64.888 63.100 0.007 0.000 1.766 415 P CB -1.622 30.082 31.700 0.007 0.000 0.236 416 Q N 0.000 119.804 119.800 0.006 0.000 2.315 416 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 416 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 416 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 416 Q HN 0.000 nan 8.270 nan 0.000 0.481