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 3dpb_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDENKEKXXX DATA SEQUENCE XPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXDVGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLXXXX DATA SEQUENCE XXARNVSWRI INDQGGLDRL YSKNVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.596 174.600 -0.006 0.000 1.055 9 S CA 0.000 58.208 58.200 0.014 0.000 1.107 9 S CB 0.000 63.209 63.200 0.015 0.000 0.593 10 K N 1.186 121.588 120.400 0.004 0.000 2.143 10 K HA 0.592 4.911 4.320 -0.001 0.000 0.272 10 K C -0.621 175.867 176.600 -0.186 0.000 1.001 10 K CA -0.772 55.459 56.287 -0.094 0.000 0.915 10 K CB 0.847 33.344 32.500 -0.006 0.000 1.047 10 K HN 0.565 nan 8.250 nan 0.000 0.458 11 E N 2.430 122.421 120.200 -0.348 0.000 2.222 11 E HA 0.338 4.688 4.350 -0.001 0.000 0.267 11 E C -1.117 175.244 176.600 -0.399 0.000 0.884 11 E CA -0.641 55.623 56.400 -0.227 0.000 0.764 11 E CB 1.616 31.275 29.700 -0.067 0.000 1.169 11 E HN 0.414 nan 8.360 nan 0.000 0.413 12 Y N -0.495 119.877 120.300 0.121 0.000 2.553 12 Y HA 0.708 5.257 4.550 -0.002 0.000 0.347 12 Y C 0.492 176.420 175.900 0.047 0.000 1.019 12 Y CA -0.971 57.211 58.100 0.136 0.000 1.032 12 Y CB 2.971 41.503 38.460 0.121 0.000 1.284 12 Y HN 0.613 nan 8.280 nan 0.000 0.466 13 G N 0.436 109.349 108.800 0.189 0.000 2.658 13 G HA2 0.519 4.478 3.960 -0.001 0.000 0.301 13 G HA3 0.519 4.478 3.960 -0.001 0.000 0.301 13 G C -2.499 172.433 174.900 0.053 0.000 1.481 13 G CA -0.644 44.508 45.100 0.087 0.000 0.931 13 G HN 0.490 nan 8.290 nan 0.000 0.573 14 V N 1.036 120.979 119.914 0.048 0.000 2.623 14 V HA 0.709 4.828 4.120 -0.001 0.000 0.304 14 V C -0.185 175.929 176.094 0.033 0.000 1.054 14 V CA -0.677 61.644 62.300 0.035 0.000 0.882 14 V CB 2.151 33.999 31.823 0.042 0.000 1.002 14 V HN 0.819 nan 8.190 nan 0.000 0.424 15 T N 6.113 120.684 114.554 0.028 0.000 2.770 15 T HA 0.576 4.925 4.350 -0.001 0.000 0.283 15 T C -0.313 174.410 174.700 0.039 0.000 0.988 15 T CA -0.315 61.804 62.100 0.030 0.000 0.957 15 T CB 0.744 69.625 68.868 0.021 0.000 0.930 15 T HN 0.318 nan 8.240 nan 0.000 0.443 16 I N 2.634 123.230 120.570 0.043 0.000 2.396 16 I HA 0.301 4.471 4.170 -0.001 0.000 0.292 16 I C 1.647 177.785 176.117 0.036 0.000 0.999 16 I CA -0.684 60.644 61.300 0.047 0.000 1.310 16 I CB 0.710 38.741 38.000 0.052 0.000 1.404 16 I HN 0.811 nan 8.210 nan 0.000 0.496 17 G N 5.100 113.920 108.800 0.034 0.000 2.598 17 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.215 17 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.215 17 G C 0.426 175.337 174.900 0.017 0.000 1.131 17 G CA 0.154 45.269 45.100 0.024 0.000 0.785 17 G HN 0.775 nan 8.290 nan 0.000 0.539 18 E N -1.458 118.753 120.200 0.018 0.000 2.416 18 E HA 0.491 4.840 4.350 -0.001 0.000 0.273 18 E C 0.216 176.824 176.600 0.012 0.000 0.935 18 E CA -0.391 56.015 56.400 0.010 0.000 0.784 18 E CB 1.298 30.999 29.700 0.002 0.000 1.301 18 E HN 0.021 nan 8.360 nan 0.000 0.454 19 S N 0.525 116.228 115.700 0.006 0.000 2.524 19 S HA 0.129 4.598 4.470 -0.001 0.000 0.215 19 S C 0.457 175.049 174.600 -0.013 0.000 0.986 19 S CA -0.448 57.758 58.200 0.010 0.000 0.911 19 S CB -0.183 63.027 63.200 0.017 0.000 0.805 19 S HN 0.565 nan 8.310 nan 0.000 0.501 20 R N 0.084 120.562 120.500 -0.036 0.000 2.734 20 R HA 0.588 4.927 4.340 -0.001 0.000 0.271 20 R C -1.945 174.314 176.300 -0.070 0.000 1.021 20 R CA -0.873 55.177 56.100 -0.084 0.000 0.893 20 R CB 0.417 30.649 30.300 -0.113 0.000 1.244 20 R HN 0.234 nan 8.270 nan 0.000 0.464 21 I N 1.968 122.480 120.570 -0.098 0.000 2.436 21 I HA 0.339 4.508 4.170 -0.001 0.000 0.289 21 I C -0.187 175.889 176.117 -0.069 0.000 1.010 21 I CA -1.210 60.053 61.300 -0.063 0.000 1.098 21 I CB 1.958 39.930 38.000 -0.047 0.000 1.266 21 I HN 0.363 nan 8.210 nan 0.000 0.434 22 I N 6.610 127.158 120.570 -0.037 0.000 2.291 22 I HA 0.137 4.307 4.170 -0.001 0.000 0.292 22 I C -0.543 175.568 176.117 -0.009 0.000 1.064 22 I CA -0.450 60.836 61.300 -0.023 0.000 1.269 22 I CB -0.028 37.965 38.000 -0.012 0.000 1.418 22 I HN 0.487 nan 8.210 nan 0.000 0.485 23 Y N 9.148 129.391 120.300 -0.095 0.000 2.404 23 Y HA 0.427 4.977 4.550 -0.000 0.000 0.344 23 Y C -2.176 173.707 175.900 -0.028 0.000 0.970 23 Y CA -2.396 55.670 58.100 -0.056 0.000 1.180 23 Y CB 1.225 39.636 38.460 -0.081 0.000 1.138 23 Y HN 0.414 nan 8.280 nan 0.000 0.510 24 P HA 0.000 nan 4.420 nan 0.000 0.276 24 P C -0.682 176.588 177.300 -0.050 0.000 1.264 24 P CA -0.277 62.733 63.100 -0.150 0.000 0.769 24 P CB 0.518 32.109 31.700 -0.181 0.000 0.840 25 L N 4.752 126.009 121.223 0.055 0.000 2.678 25 L HA -0.098 4.241 4.340 -0.001 0.000 0.285 25 L C 0.774 177.694 176.870 0.083 0.000 1.233 25 L CA 1.493 56.387 54.840 0.089 0.000 0.920 25 L CB -1.040 41.038 42.059 0.031 0.000 1.176 25 L HN 0.542 nan 8.230 nan 0.000 0.495 26 D N 1.076 121.561 120.400 0.141 0.000 2.946 26 D HA -0.208 4.431 4.640 -0.001 0.000 0.202 26 D C 0.476 176.822 176.300 0.078 0.000 1.068 26 D CA 1.182 55.244 54.000 0.102 0.000 1.011 26 D CB -1.350 39.487 40.800 0.061 0.000 1.105 26 D HN 0.901 nan 8.370 nan 0.000 0.425 27 A N 0.380 123.219 122.820 0.032 0.000 2.466 27 A HA 0.542 4.861 4.320 -0.001 0.000 0.238 27 A C 1.740 179.360 177.584 0.059 0.000 1.074 27 A CA 0.925 52.922 52.037 -0.067 0.000 0.774 27 A CB 0.561 19.371 19.000 -0.316 0.000 1.015 27 A HN 0.284 nan 8.150 nan 0.000 0.498 28 A N 1.739 124.579 122.820 0.032 0.000 1.858 28 A HA 0.412 4.732 4.320 -0.001 0.000 0.216 28 A C 1.319 178.992 177.584 0.147 0.000 1.190 28 A CA 2.051 54.132 52.037 0.072 0.000 0.617 28 A CB -0.645 18.374 19.000 0.032 0.000 0.827 28 A HN 2.316 nan 8.150 nan 0.000 0.443 29 G N -3.057 105.811 108.800 0.112 0.000 2.495 29 G HA2 0.541 4.500 3.960 -0.001 0.000 0.294 29 G HA3 0.541 4.500 3.960 -0.001 0.000 0.294 29 G C -1.103 173.847 174.900 0.084 0.000 1.397 29 G CA 0.088 45.318 45.100 0.216 0.000 0.790 29 G HN 1.347 nan 8.290 nan 0.000 0.486 30 V N -2.786 117.228 119.914 0.168 0.000 2.962 30 V HA 0.900 5.019 4.120 -0.001 0.000 0.313 30 V C -0.484 175.658 176.094 0.080 0.000 1.099 30 V CA -1.278 61.063 62.300 0.069 0.000 0.971 30 V CB 2.058 33.914 31.823 0.054 0.000 1.028 30 V HN 0.747 nan 8.190 nan 0.000 0.430 31 M N 3.146 122.770 119.600 0.039 0.000 2.363 31 M HA 0.769 5.248 4.480 -0.001 0.000 0.343 31 M C -0.534 175.784 176.300 0.031 0.000 1.165 31 M CA -0.752 54.567 55.300 0.031 0.000 1.046 31 M CB 1.364 33.971 32.600 0.012 0.000 1.648 31 M HN 0.830 nan 8.290 nan 0.000 0.452 32 V N 2.444 122.379 119.914 0.035 0.000 2.888 32 V HA 0.703 4.822 4.120 -0.001 0.000 0.309 32 V C -0.611 175.508 176.094 0.041 0.000 1.114 32 V CA -0.495 61.826 62.300 0.036 0.000 0.940 32 V CB 2.381 34.229 31.823 0.042 0.000 1.021 32 V HN 1.031 nan 8.190 nan 0.000 0.426 33 S N 5.380 121.104 115.700 0.039 0.000 2.585 33 S HA 0.834 5.303 4.470 -0.001 0.000 0.277 33 S C -0.727 173.914 174.600 0.068 0.000 1.241 33 S CA -0.591 57.637 58.200 0.046 0.000 1.041 33 S CB 1.662 64.881 63.200 0.032 0.000 0.987 33 S HN 0.947 nan 8.310 nan 0.000 0.512 34 V N 2.475 122.447 119.914 0.097 0.000 2.588 34 V HA 0.558 4.678 4.120 -0.001 0.000 0.304 34 V C -0.267 175.885 176.094 0.097 0.000 1.042 34 V CA -0.712 61.656 62.300 0.113 0.000 0.877 34 V CB 1.775 33.708 31.823 0.184 0.000 0.996 34 V HN 0.995 nan 8.190 nan 0.000 0.425 35 K N 3.459 123.896 120.400 0.062 0.000 2.323 35 K HA 0.435 4.755 4.320 -0.001 0.000 0.259 35 K C -0.553 176.056 176.600 0.015 0.000 0.947 35 K CA -0.680 55.630 56.287 0.039 0.000 0.819 35 K CB 1.115 33.630 32.500 0.024 0.000 1.109 35 K HN 0.657 nan 8.250 nan 0.000 0.429 36 N N 2.646 121.345 118.700 -0.001 0.000 2.439 36 N HA 0.001 4.741 4.740 -0.001 0.000 0.243 36 N C 0.339 175.804 175.510 -0.074 0.000 1.088 36 N CA -0.077 52.944 53.050 -0.049 0.000 0.940 36 N CB 1.075 39.522 38.487 -0.066 0.000 1.180 36 N HN 0.643 nan 8.380 nan 0.000 0.505 37 T N -0.428 114.080 114.554 -0.077 0.000 3.148 37 T HA 0.092 4.441 4.350 -0.001 0.000 0.253 37 T C 0.507 175.128 174.700 -0.131 0.000 1.134 37 T CA 0.238 62.292 62.100 -0.076 0.000 1.051 37 T CB 0.002 68.845 68.868 -0.041 0.000 0.959 37 T HN 0.283 nan 8.240 nan 0.000 0.525 38 Q N 1.451 121.104 119.800 -0.246 0.000 2.193 38 Q HA 0.328 4.667 4.340 -0.001 0.000 0.246 38 Q C 0.147 175.928 176.000 -0.365 0.000 0.959 38 Q CA -0.646 54.910 55.803 -0.413 0.000 0.904 38 Q CB 0.970 29.148 28.738 -0.934 0.000 1.238 38 Q HN 0.178 nan 8.270 nan 0.000 0.469 39 D N 0.121 120.359 120.400 -0.270 0.000 2.378 39 D HA 0.009 4.648 4.640 -0.001 0.000 0.227 39 D C -0.021 176.262 176.300 -0.028 0.000 1.012 39 D CA 0.807 54.752 54.000 -0.092 0.000 0.905 39 D CB -0.167 40.647 40.800 0.025 0.000 0.895 39 D HN 0.381 nan 8.370 nan 0.000 0.532 40 Y N -2.081 118.209 120.300 -0.017 0.000 2.570 40 Y HA 0.666 5.216 4.550 -0.001 0.000 0.345 40 Y C -2.861 173.040 175.900 0.000 0.000 1.014 40 Y CA -3.386 54.708 58.100 -0.009 0.000 1.063 40 Y CB 0.482 38.933 38.460 -0.016 0.000 1.272 40 Y HN -0.324 nan 8.280 nan 0.000 0.477 41 P HA 0.318 nan 4.420 nan 0.000 0.277 41 P C -0.808 176.590 177.300 0.164 0.000 1.240 41 P CA -0.304 62.856 63.100 0.100 0.000 0.798 41 P CB 2.074 33.823 31.700 0.081 0.000 0.979 42 V N -0.584 119.372 119.914 0.071 0.000 3.040 42 V HA 0.532 4.651 4.120 -0.001 0.000 0.312 42 V C -0.594 175.481 176.094 -0.032 0.000 1.115 42 V CA -1.277 61.062 62.300 0.065 0.000 0.998 42 V CB 1.783 33.642 31.823 0.059 0.000 1.042 42 V HN 0.275 nan 8.190 nan 0.000 0.433 43 L N 3.506 124.706 121.223 -0.038 0.000 2.290 43 L HA 0.478 4.817 4.340 -0.001 0.000 0.284 43 L C -0.525 176.229 176.870 -0.194 0.000 1.078 43 L CA -0.484 54.283 54.840 -0.121 0.000 0.815 43 L CB 1.248 43.272 42.059 -0.060 0.000 1.162 43 L HN 0.501 nan 8.230 nan 0.000 0.435 44 I N 4.072 124.385 120.570 -0.428 0.000 2.321 44 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 44 I C 0.002 175.962 176.117 -0.261 0.000 0.998 44 I CA -0.081 60.969 61.300 -0.416 0.000 1.227 44 I CB 1.371 38.931 38.000 -0.733 0.000 1.368 44 I HN 0.689 nan 8.210 nan 0.000 0.466 45 Q N 4.937 124.685 119.800 -0.088 0.000 2.333 45 Q HA 0.489 4.828 4.340 -0.001 0.000 0.268 45 Q C -1.347 174.677 176.000 0.041 0.000 1.007 45 Q CA -0.370 55.429 55.803 -0.006 0.000 0.810 45 Q CB 1.542 30.284 28.738 0.006 0.000 1.264 45 Q HN 0.678 nan 8.270 nan 0.000 0.452 46 S N 3.447 119.189 115.700 0.071 0.000 2.502 46 S HA 0.675 5.144 4.470 -0.001 0.000 0.304 46 S C -0.919 173.711 174.600 0.051 0.000 1.097 46 S CA -0.685 57.566 58.200 0.084 0.000 1.045 46 S CB 1.482 64.753 63.200 0.118 0.000 1.019 46 S HN 0.615 nan 8.310 nan 0.000 0.481 47 R N 1.539 122.061 120.500 0.037 0.000 2.698 47 R HA 0.573 4.913 4.340 -0.001 0.000 0.275 47 R C -1.228 175.005 176.300 -0.111 0.000 1.001 47 R CA -0.579 55.471 56.100 -0.084 0.000 0.896 47 R CB 1.314 31.528 30.300 -0.143 0.000 1.218 47 R HN 0.491 nan 8.270 nan 0.000 0.462 48 I N 3.006 123.438 120.570 -0.229 0.000 2.441 48 I HA 0.368 4.537 4.170 -0.001 0.000 0.295 48 I C -0.747 175.169 176.117 -0.334 0.000 0.994 48 I CA -0.632 60.588 61.300 -0.134 0.000 1.144 48 I CB 1.320 39.293 38.000 -0.045 0.000 1.314 48 I HN 0.553 nan 8.210 nan 0.000 0.445 49 Y N 2.600 122.973 120.300 0.122 0.000 2.562 49 Y HA 0.256 4.806 4.550 -0.001 0.000 0.343 49 Y C 0.443 176.446 175.900 0.172 0.000 1.025 49 Y CA -0.979 57.200 58.100 0.131 0.000 1.082 49 Y CB 1.156 39.683 38.460 0.112 0.000 1.264 49 Y HN 0.586 nan 8.280 nan 0.000 0.478 50 D N 0.280 120.869 120.400 0.315 0.000 2.363 50 D HA -0.075 4.564 4.640 -0.001 0.000 0.240 50 D C 0.914 177.411 176.300 0.329 0.000 1.236 50 D CA -0.146 54.008 54.000 0.257 0.000 0.927 50 D CB 0.603 41.520 40.800 0.194 0.000 1.150 50 D HN 0.826 nan 8.370 nan 0.000 0.458 51 E N -0.342 120.019 120.200 0.269 0.000 2.267 51 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 51 E C 0.598 177.410 176.600 0.353 0.000 0.998 51 E CA 0.801 57.389 56.400 0.315 0.000 0.830 51 E CB -0.033 29.797 29.700 0.217 0.000 0.751 51 E HN 0.376 nan 8.360 nan 0.000 0.491 52 N N 0.719 119.570 118.700 0.253 0.000 2.322 52 N HA -0.018 4.721 4.740 -0.001 0.000 0.194 52 N C -0.145 175.426 175.510 0.101 0.000 1.126 52 N CA 0.163 53.324 53.050 0.185 0.000 0.845 52 N CB 0.537 39.111 38.487 0.146 0.000 0.976 52 N HN 0.055 nan 8.380 nan 0.000 0.475 53 K N 0.905 121.365 120.400 0.100 0.000 3.088 53 K HA -0.164 4.155 4.320 -0.001 0.000 0.273 53 K C -0.676 175.924 176.600 0.000 0.000 1.111 53 K CA 0.763 57.012 56.287 -0.064 0.000 0.803 53 K CB -1.420 30.886 32.500 -0.323 0.000 1.226 53 K HN 0.539 nan 8.250 nan 0.000 0.485 54 E N 1.000 121.288 120.200 0.147 0.000 2.313 54 E HA 0.279 4.628 4.350 -0.001 0.000 0.276 54 E C 0.819 177.619 176.600 0.333 0.000 1.031 54 E CA 0.086 56.594 56.400 0.181 0.000 0.857 54 E CB 0.720 30.496 29.700 0.127 0.000 1.040 54 E HN 0.333 nan 8.360 nan 0.000 0.408 61 F N 1.608 121.541 119.950 -0.028 0.000 2.385 61 F HA 0.546 5.071 4.527 -0.002 0.000 0.336 61 F C 0.359 176.121 175.800 -0.063 0.000 1.100 61 F CA -0.648 57.295 58.000 -0.095 0.000 1.116 61 F CB 1.554 40.458 39.000 -0.160 0.000 1.166 61 F HN -0.306 nan 8.300 nan 0.000 0.511 62 V N 3.296 123.275 119.914 0.108 0.000 2.555 62 V HA 0.550 4.669 4.120 -0.001 0.000 0.302 62 V C -0.551 175.593 176.094 0.083 0.000 1.038 62 V CA -1.015 61.325 62.300 0.067 0.000 0.887 62 V CB 1.606 33.449 31.823 0.033 0.000 0.991 62 V HN 0.455 nan 8.190 nan 0.000 0.434 63 V N 2.729 122.682 119.914 0.064 0.000 2.394 63 V HA 0.555 4.674 4.120 -0.001 0.000 0.282 63 V C 0.214 176.344 176.094 0.060 0.000 1.031 63 V CA -0.140 62.200 62.300 0.067 0.000 0.881 63 V CB 1.549 33.413 31.823 0.067 0.000 0.982 63 V HN 0.993 nan 8.190 nan 0.000 0.451 64 T N 7.017 121.600 114.554 0.050 0.000 2.812 64 T HA 0.503 4.853 4.350 -0.001 0.000 0.282 64 T C -2.747 171.948 174.700 -0.009 0.000 0.990 64 T CA -1.167 60.949 62.100 0.027 0.000 0.960 64 T CB 2.015 70.890 68.868 0.012 0.000 0.948 64 T HN 0.439 nan 8.240 nan 0.000 0.438 65 P HA 0.288 nan 4.420 nan 0.000 0.284 65 P C -1.815 175.590 177.300 0.175 0.000 1.253 65 P CA -1.794 61.348 63.100 0.069 0.000 0.800 65 P CB 0.515 32.251 31.700 0.061 0.000 0.961 66 P HA -0.015 nan 4.420 nan 0.000 0.225 66 P C -0.142 177.241 177.300 0.138 0.000 1.148 66 P CA 1.065 64.234 63.100 0.115 0.000 0.779 66 P CB 0.363 32.103 31.700 0.067 0.000 0.780 67 L N -0.268 121.071 121.223 0.193 0.000 2.611 67 L HA 0.518 4.858 4.340 -0.001 0.000 0.260 67 L C -1.627 175.390 176.870 0.245 0.000 0.924 67 L CA -1.075 53.848 54.840 0.138 0.000 0.901 67 L CB 1.351 43.450 42.059 0.065 0.000 1.369 67 L HN -0.029 nan 8.230 nan 0.000 0.415 68 F N 2.020 121.988 119.950 0.030 0.000 2.719 68 F HA 0.617 5.144 4.527 -0.000 0.000 0.309 68 F C -1.196 174.623 175.800 0.033 0.000 1.138 68 F CA -1.052 56.965 58.000 0.028 0.000 0.943 68 F CB 1.205 40.221 39.000 0.025 0.000 1.304 68 F HN 0.598 nan 8.300 nan 0.000 0.445 69 R N 2.197 122.752 120.500 0.091 0.000 2.390 69 R HA 0.662 5.001 4.340 -0.001 0.000 0.291 69 R C -1.830 174.513 176.300 0.071 0.000 1.070 69 R CA -0.665 55.438 56.100 0.005 0.000 1.014 69 R CB 1.196 31.534 30.300 0.063 0.000 1.007 69 R HN 0.811 nan 8.270 nan 0.000 0.466 70 L N 4.678 125.879 121.223 -0.036 0.000 2.343 70 L HA 0.352 4.691 4.340 -0.001 0.000 0.278 70 L C -0.978 175.909 176.870 0.028 0.000 0.996 70 L CA -0.443 54.427 54.840 0.050 0.000 0.831 70 L CB 1.515 43.580 42.059 0.011 0.000 1.232 70 L HN 0.685 nan 8.230 nan 0.000 0.413 71 D N 2.819 123.248 120.400 0.048 0.000 2.363 71 D HA 0.302 4.941 4.640 -0.001 0.000 0.240 71 D C 0.102 176.399 176.300 -0.005 0.000 1.236 71 D CA 0.224 54.240 54.000 0.027 0.000 0.927 71 D CB 1.082 41.902 40.800 0.034 0.000 1.150 71 D HN 0.746 nan 8.370 nan 0.000 0.458 72 A N 1.297 124.105 122.820 -0.021 0.000 2.565 72 A HA -0.009 4.310 4.320 -0.001 0.000 0.237 72 A C 0.834 178.390 177.584 -0.046 0.000 1.053 72 A CA 0.086 52.085 52.037 -0.064 0.000 0.755 72 A CB 0.082 19.052 19.000 -0.049 0.000 0.980 72 A HN 0.579 nan 8.150 nan 0.000 0.506 73 K N -0.763 119.597 120.400 -0.067 0.000 3.363 73 K HA -0.155 4.164 4.320 -0.001 0.000 0.313 73 K C -0.022 176.568 176.600 -0.016 0.000 1.259 73 K CA 1.561 57.823 56.287 -0.041 0.000 0.942 73 K CB -1.554 30.928 32.500 -0.031 0.000 1.229 73 K HN 0.835 nan 8.250 nan 0.000 0.440 74 Q N 0.473 120.270 119.800 -0.005 0.000 2.214 74 Q HA 0.417 4.756 4.340 -0.001 0.000 0.251 74 Q C -0.075 175.947 176.000 0.037 0.000 0.936 74 Q CA -0.174 55.641 55.803 0.021 0.000 0.894 74 Q CB 1.527 30.287 28.738 0.037 0.000 1.252 74 Q HN 0.292 nan 8.270 nan 0.000 0.448 75 Q N 1.396 121.224 119.800 0.046 0.000 2.375 75 Q HA 0.502 4.841 4.340 -0.001 0.000 0.271 75 Q C -1.223 174.819 176.000 0.070 0.000 1.074 75 Q CA -0.459 55.379 55.803 0.058 0.000 0.808 75 Q CB 1.665 30.424 28.738 0.035 0.000 1.327 75 Q HN 0.555 nan 8.270 nan 0.000 0.441 76 N N 0.106 118.864 118.700 0.097 0.000 2.774 76 N HA 0.456 5.196 4.740 -0.001 0.000 0.264 76 N C -1.805 173.725 175.510 0.033 0.000 1.415 76 N CA -0.234 52.848 53.050 0.054 0.000 0.815 76 N CB 2.404 40.934 38.487 0.072 0.000 1.514 76 N HN 0.668 nan 8.380 nan 0.000 0.523 77 S N -0.038 115.635 115.700 -0.046 0.000 2.566 77 S HA 0.759 5.228 4.470 -0.001 0.000 0.298 77 S C -0.736 173.821 174.600 -0.071 0.000 1.083 77 S CA -0.760 57.425 58.200 -0.025 0.000 0.978 77 S CB 1.141 64.330 63.200 -0.019 0.000 1.073 77 S HN 0.397 nan 8.310 nan 0.000 0.491 78 L N 1.485 122.707 121.223 -0.002 0.000 2.334 78 L HA 0.641 4.980 4.340 -0.001 0.000 0.272 78 L C 0.341 177.221 176.870 0.017 0.000 1.020 78 L CA -0.959 53.883 54.840 0.004 0.000 0.812 78 L CB 1.305 43.410 42.059 0.077 0.000 1.264 78 L HN 0.735 nan 8.230 nan 0.000 0.439 79 R N 1.651 122.162 120.500 0.019 0.000 2.294 79 R HA 0.580 4.919 4.340 -0.001 0.000 0.319 79 R C -1.266 175.085 176.300 0.084 0.000 0.984 79 R CA -0.530 55.600 56.100 0.050 0.000 0.861 79 R CB 0.871 31.192 30.300 0.035 0.000 1.104 79 R HN 0.473 nan 8.270 nan 0.000 0.451 80 I N 3.896 124.545 120.570 0.132 0.000 2.330 80 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 80 I C -0.377 175.903 176.117 0.271 0.000 1.001 80 I CA 0.087 61.490 61.300 0.171 0.000 1.193 80 I CB 1.858 39.943 38.000 0.142 0.000 1.345 80 I HN 0.696 nan 8.210 nan 0.000 0.461 81 A N 5.926 128.868 122.820 0.203 0.000 2.356 81 A HA 0.596 4.915 4.320 -0.001 0.000 0.310 81 A C -0.629 176.953 177.584 -0.004 0.000 1.075 81 A CA -0.646 51.492 52.037 0.169 0.000 0.746 81 A CB 1.171 20.229 19.000 0.097 0.000 1.221 81 A HN 0.630 nan 8.150 nan 0.000 0.443 82 Q N 1.573 121.297 119.800 -0.127 0.000 2.314 82 Q HA 0.542 4.881 4.340 -0.001 0.000 0.257 82 Q C -0.426 175.451 176.000 -0.205 0.000 0.975 82 Q CA -0.299 55.197 55.803 -0.512 0.000 0.933 82 Q CB 0.905 29.323 28.738 -0.534 0.000 1.195 82 Q HN 0.853 nan 8.270 nan 0.000 0.426 83 A N 4.202 126.895 122.820 -0.211 0.000 2.399 83 A HA 0.686 5.005 4.320 -0.001 0.000 0.327 83 A C 0.393 177.915 177.584 -0.104 0.000 1.367 83 A CA 0.301 52.274 52.037 -0.106 0.000 0.842 83 A CB 0.334 19.296 19.000 -0.065 0.000 1.142 83 A HN 1.071 nan 8.150 nan 0.000 0.495 84 G N 1.638 110.393 108.800 -0.075 0.000 2.498 84 G HA2 0.468 4.427 3.960 -0.001 0.000 0.245 84 G HA3 0.468 4.427 3.960 -0.001 0.000 0.245 84 G C 1.160 176.024 174.900 -0.059 0.000 1.204 84 G CA 0.470 45.535 45.100 -0.058 0.000 0.933 84 G HN 2.985 nan 8.290 nan 0.000 0.574 85 G N -2.884 105.864 108.800 -0.087 0.000 2.728 85 G HA2 0.362 4.321 3.960 -0.001 0.000 0.686 85 G HA3 0.362 4.321 3.960 -0.001 0.000 0.686 85 G C -0.531 174.284 174.900 -0.141 0.000 1.337 85 G CA 0.290 45.292 45.100 -0.164 0.000 0.861 85 G HN 1.945 nan 8.290 nan 0.000 0.597 86 V N 2.412 122.127 119.914 -0.332 0.000 2.487 86 V HA 0.801 4.920 4.120 -0.001 0.000 0.298 86 V C -0.253 175.581 176.094 -0.434 0.000 1.028 86 V CA -0.543 61.637 62.300 -0.200 0.000 0.860 86 V CB 1.477 33.221 31.823 -0.132 0.000 0.991 86 V HN 0.686 nan 8.190 nan 0.000 0.427 87 F N 4.742 124.696 119.950 0.008 0.000 2.593 87 F HA 0.690 5.216 4.527 -0.001 0.000 0.320 87 F C -1.904 173.903 175.800 0.012 0.000 1.060 87 F CA -2.286 55.727 58.000 0.023 0.000 0.940 87 F CB 1.649 40.677 39.000 0.047 0.000 1.268 87 F HN 0.320 nan 8.300 nan 0.000 0.475 88 P HA 0.211 nan 4.420 nan 0.000 0.269 88 P C -0.249 177.100 177.300 0.083 0.000 1.209 88 P CA -0.168 62.990 63.100 0.097 0.000 0.776 88 P CB 1.091 32.830 31.700 0.065 0.000 0.876 89 R N 0.808 121.329 120.500 0.034 0.000 2.397 89 R HA 0.027 4.366 4.340 -0.001 0.000 0.241 89 R C 0.881 177.158 176.300 -0.040 0.000 0.914 89 R CA 0.254 56.359 56.100 0.008 0.000 1.071 89 R CB 0.223 30.532 30.300 0.016 0.000 1.116 89 R HN 0.571 nan 8.270 nan 0.000 0.524 90 D N 1.074 121.442 120.400 -0.053 0.000 2.349 90 D HA -0.016 4.623 4.640 -0.001 0.000 0.214 90 D C -0.086 176.124 176.300 -0.151 0.000 1.063 90 D CA 0.125 54.068 54.000 -0.095 0.000 0.847 90 D CB 0.318 41.074 40.800 -0.074 0.000 0.933 90 D HN 0.166 nan 8.370 nan 0.000 0.513 91 K N -0.705 119.613 120.400 -0.138 0.000 2.597 91 K HA 0.334 4.653 4.320 -0.001 0.000 0.282 91 K C -0.908 175.617 176.600 -0.125 0.000 0.975 91 K CA -0.847 55.327 56.287 -0.189 0.000 0.867 91 K CB 1.458 33.865 32.500 -0.155 0.000 1.465 91 K HN -0.241 nan 8.250 nan 0.000 0.417 92 E N 0.963 121.078 120.200 -0.141 0.000 2.418 92 E HA 0.127 4.476 4.350 -0.001 0.000 0.261 92 E C -0.585 176.119 176.600 0.173 0.000 1.070 92 E CA 0.131 56.549 56.400 0.029 0.000 0.931 92 E CB 1.056 30.856 29.700 0.167 0.000 0.954 92 E HN 0.407 nan 8.360 nan 0.000 0.439 93 S N 1.117 116.905 115.700 0.148 0.000 2.568 93 S HA 0.494 4.963 4.470 -0.001 0.000 0.302 93 S C -1.137 173.440 174.600 -0.038 0.000 1.082 93 S CA -0.736 57.575 58.200 0.186 0.000 1.009 93 S CB 1.144 64.503 63.200 0.265 0.000 1.069 93 S HN 0.314 nan 8.310 nan 0.000 0.500 94 L N 3.160 124.288 121.223 -0.158 0.000 2.341 94 L HA 0.674 5.013 4.340 -0.001 0.000 0.278 94 L C -0.933 175.758 176.870 -0.299 0.000 1.005 94 L CA -0.138 54.385 54.840 -0.528 0.000 0.818 94 L CB 0.904 42.323 42.059 -1.067 0.000 1.259 94 L HN 0.447 nan 8.230 nan 0.000 0.418 95 K N 3.195 123.367 120.400 -0.380 0.000 2.349 95 K HA 0.534 4.853 4.320 -0.001 0.000 0.243 95 K C -1.686 174.692 176.600 -0.370 0.000 1.058 95 K CA -0.412 55.750 56.287 -0.209 0.000 0.871 95 K CB 1.435 33.832 32.500 -0.172 0.000 1.337 95 K HN 0.567 nan 8.250 nan 0.000 0.469 96 W N 0.948 122.216 121.300 -0.054 0.000 2.739 96 W HA 0.424 5.084 4.660 -0.001 0.000 0.331 96 W C -0.662 175.870 176.519 0.022 0.000 1.049 96 W CA -0.695 56.639 57.345 -0.018 0.000 1.234 96 W CB 1.073 30.564 29.460 0.050 0.000 1.404 96 W HN 0.253 nan 8.180 nan 0.000 0.477 97 L N 4.471 125.822 121.223 0.215 0.000 2.257 97 L HA 0.593 4.933 4.340 -0.001 0.000 0.290 97 L C -0.788 176.215 176.870 0.221 0.000 1.044 97 L CA -0.307 54.628 54.840 0.158 0.000 0.810 97 L CB 0.146 42.236 42.059 0.051 0.000 1.193 97 L HN 0.467 nan 8.230 nan 0.000 0.425 98 c N 4.881 123.623 118.600 0.236 0.000 2.281 98 c HA 0.637 5.207 4.570 -0.001 0.000 0.325 98 c C -0.054 174.121 174.090 0.141 0.000 1.282 98 c CA -0.922 55.529 56.329 0.203 0.000 1.640 98 c CB 0.811 43.488 42.510 0.278 0.000 2.288 98 c HN 0.579 nan 8.230 nan 0.000 0.507 99 V N 4.459 124.436 119.914 0.106 0.000 2.350 99 V HA 0.381 4.500 4.120 -0.001 0.000 0.285 99 V C 0.068 176.197 176.094 0.058 0.000 1.014 99 V CA -0.497 61.851 62.300 0.081 0.000 0.831 99 V CB 1.079 32.949 31.823 0.079 0.000 1.000 99 V HN 0.798 nan 8.190 nan 0.000 0.433 100 K N 3.350 123.777 120.400 0.045 0.000 2.185 100 K HA 0.631 4.950 4.320 -0.001 0.000 0.269 100 K C 0.315 176.922 176.600 0.012 0.000 0.987 100 K CA -0.398 55.908 56.287 0.032 0.000 0.865 100 K CB 1.487 34.008 32.500 0.037 0.000 1.090 100 K HN 0.849 nan 8.250 nan 0.000 0.450 101 G N 5.402 114.220 108.800 0.030 0.000 2.404 101 G HA2 0.333 4.293 3.960 -0.001 0.000 0.316 101 G HA3 0.333 4.293 3.960 -0.001 0.000 0.316 101 G C -0.231 174.717 174.900 0.080 0.000 1.074 101 G CA -0.637 44.487 45.100 0.039 0.000 0.989 101 G HN 0.622 nan 8.290 nan 0.000 0.430 102 I N 4.684 125.284 120.570 0.051 0.000 2.308 102 I HA 0.172 4.341 4.170 -0.001 0.000 0.293 102 I C -1.939 174.246 176.117 0.114 0.000 1.078 102 I CA -1.799 59.540 61.300 0.065 0.000 1.292 102 I CB 1.535 39.549 38.000 0.023 0.000 1.423 102 I HN 0.254 nan 8.210 nan 0.000 0.493 103 P HA 0.278 nan 4.420 nan 0.000 0.274 103 P C -2.308 175.027 177.300 0.058 0.000 1.246 103 P CA -1.003 62.200 63.100 0.171 0.000 0.795 103 P CB -0.249 31.533 31.700 0.137 0.000 1.006 126 V N 2.139 122.053 119.914 -0.000 0.000 2.318 126 V HA 0.691 4.810 4.120 -0.001 0.000 0.271 126 V C 0.897 176.990 176.094 -0.001 0.000 1.030 126 V CA -0.279 62.020 62.300 -0.001 0.000 0.844 126 V CB 1.161 32.983 31.823 -0.001 0.000 1.015 126 V HN 0.598 nan 8.190 nan 0.000 0.460 127 G N 4.010 112.808 108.800 -0.002 0.000 2.338 127 G HA2 0.522 4.481 3.960 -0.001 0.000 0.298 127 G HA3 0.522 4.481 3.960 -0.001 0.000 0.298 127 G C -0.771 174.126 174.900 -0.004 0.000 1.140 127 G CA -0.302 44.797 45.100 -0.002 0.000 0.860 127 G HN 0.489 nan 8.290 nan 0.000 0.470 128 V N 1.624 121.537 119.914 -0.002 0.000 2.398 128 V HA 0.702 4.821 4.120 -0.001 0.000 0.286 128 V C -0.134 175.955 176.094 -0.008 0.000 1.026 128 V CA -0.335 61.962 62.300 -0.006 0.000 0.868 128 V CB 0.762 32.586 31.823 0.001 0.000 0.982 128 V HN 0.765 nan 8.190 nan 0.000 0.443 129 F N 4.893 124.828 119.950 -0.024 0.000 2.500 129 F HA 0.790 5.316 4.527 -0.001 0.000 0.349 129 F C -0.679 175.078 175.800 -0.072 0.000 1.127 129 F CA -0.897 57.084 58.000 -0.031 0.000 0.998 129 F CB 1.564 40.548 39.000 -0.027 0.000 1.237 129 F HN 0.477 nan 8.300 nan 0.000 0.439 130 V N 3.412 123.272 119.914 -0.091 0.000 2.417 130 V HA 0.687 4.806 4.120 -0.001 0.000 0.291 130 V C -0.563 175.373 176.094 -0.265 0.000 1.024 130 V CA -0.674 61.479 62.300 -0.244 0.000 0.861 130 V CB 1.621 33.243 31.823 -0.335 0.000 0.985 130 V HN 1.066 nan 8.190 nan 0.000 0.436 131 Q N 5.085 124.692 119.800 -0.321 0.000 2.282 131 Q HA 0.623 4.962 4.340 -0.001 0.000 0.260 131 Q C -1.626 174.106 176.000 -0.446 0.000 0.964 131 Q CA -0.204 55.482 55.803 -0.196 0.000 0.880 131 Q CB 1.711 30.405 28.738 -0.074 0.000 1.286 131 Q HN 0.669 nan 8.270 nan 0.000 0.445 132 F N 1.182 121.000 119.950 -0.219 0.000 2.541 132 F HA 0.898 5.424 4.527 -0.002 0.000 0.331 132 F C -0.071 175.417 175.800 -0.519 0.000 1.057 132 F CA -0.765 56.937 58.000 -0.496 0.000 0.975 132 F CB 2.175 40.679 39.000 -0.826 0.000 1.246 132 F HN 0.610 nan 8.300 nan 0.000 0.484 133 A N 1.760 124.492 122.820 -0.147 0.000 2.455 133 A HA 0.703 5.022 4.320 -0.001 0.000 0.300 133 A C -1.493 176.056 177.584 -0.058 0.000 1.040 133 A CA -0.604 51.384 52.037 -0.082 0.000 0.697 133 A CB 1.012 20.008 19.000 -0.007 0.000 1.265 133 A HN 0.514 nan 8.150 nan 0.000 0.407 134 I N 2.250 122.813 120.570 -0.012 0.000 2.395 134 I HA 0.205 4.374 4.170 -0.001 0.000 0.289 134 I C -0.075 176.053 176.117 0.018 0.000 1.023 134 I CA -0.209 61.094 61.300 0.005 0.000 1.350 134 I CB 1.052 39.079 38.000 0.044 0.000 1.409 134 I HN 0.694 nan 8.210 nan 0.000 0.507 135 N N 5.913 124.617 118.700 0.008 0.000 2.558 135 N HA 0.138 4.877 4.740 -0.001 0.000 0.242 135 N C -0.671 174.850 175.510 0.018 0.000 0.979 135 N CA -0.302 52.758 53.050 0.016 0.000 0.931 135 N CB 0.455 38.942 38.487 0.001 0.000 1.122 135 N HN 0.382 nan 8.380 nan 0.000 0.508 136 N N 3.280 122.004 118.700 0.040 0.000 2.439 136 N HA 0.269 5.008 4.740 -0.001 0.000 0.249 136 N C -1.240 174.318 175.510 0.079 0.000 1.003 136 N CA -0.215 52.866 53.050 0.051 0.000 0.942 136 N CB 0.201 38.720 38.487 0.054 0.000 1.115 136 N HN 0.387 nan 8.380 nan 0.000 0.505 137 c N 5.214 123.868 118.600 0.090 0.000 2.351 137 c HA 0.670 5.239 4.570 -0.001 0.000 0.326 137 c C 0.560 174.827 174.090 0.295 0.000 1.272 137 c CA -1.001 55.435 56.329 0.178 0.000 1.650 137 c CB -0.627 41.940 42.510 0.096 0.000 2.257 137 c HN 0.671 nan 8.230 nan 0.000 0.505 138 I N -0.624 120.131 120.570 0.309 0.000 2.785 138 I HA 0.600 4.769 4.170 -0.001 0.000 0.302 138 I C -0.610 175.527 176.117 0.034 0.000 1.069 138 I CA -0.879 60.541 61.300 0.201 0.000 1.045 138 I CB 1.364 39.405 38.000 0.068 0.000 1.236 138 I HN 0.471 nan 8.210 nan 0.000 0.429 139 K N 3.204 123.400 120.400 -0.340 0.000 2.412 139 K HA 0.273 4.592 4.320 -0.001 0.000 0.281 139 K C -0.853 175.477 176.600 -0.450 0.000 1.027 139 K CA -0.322 55.527 56.287 -0.731 0.000 0.989 139 K CB 0.787 32.810 32.500 -0.795 0.000 0.935 139 K HN 0.410 nan 8.250 nan 0.000 0.475 140 L N 5.702 126.623 121.223 -0.503 0.000 2.295 140 L HA 0.306 4.645 4.340 -0.001 0.000 0.281 140 L C -1.353 175.248 176.870 -0.448 0.000 1.018 140 L CA -0.260 54.335 54.840 -0.408 0.000 0.841 140 L CB 0.614 42.402 42.059 -0.452 0.000 1.218 140 L HN 0.512 nan 8.230 nan 0.000 0.424 141 L N 6.136 127.162 121.223 -0.327 0.000 2.262 141 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 141 L C -0.426 176.352 176.870 -0.154 0.000 1.035 141 L CA -0.813 53.860 54.840 -0.278 0.000 0.820 141 L CB 1.614 43.552 42.059 -0.201 0.000 1.204 141 L HN 0.286 nan 8.230 nan 0.000 0.424 142 V N 4.505 124.312 119.914 -0.177 0.000 2.427 142 V HA 0.260 4.380 4.120 -0.001 0.000 0.268 142 V C 0.361 176.417 176.094 -0.063 0.000 1.046 142 V CA -0.353 61.865 62.300 -0.137 0.000 0.970 142 V CB 0.940 32.532 31.823 -0.385 0.000 1.001 142 V HN 0.662 nan 8.190 nan 0.000 0.476 143 R N 6.634 127.131 120.500 -0.004 0.000 2.320 143 R HA 0.414 4.753 4.340 -0.001 0.000 0.319 143 R C -2.789 173.512 176.300 0.002 0.000 0.969 143 R CA -1.984 54.124 56.100 0.013 0.000 0.857 143 R CB 1.730 32.077 30.300 0.078 0.000 1.160 143 R HN 0.420 nan 8.270 nan 0.000 0.491 144 P HA 0.006 nan 4.420 nan 0.000 0.265 144 P C -0.263 177.038 177.300 0.001 0.000 1.193 144 P CA -0.052 63.043 63.100 -0.009 0.000 0.765 144 P CB 0.672 32.356 31.700 -0.027 0.000 0.823 145 N N 2.013 120.719 118.700 0.010 0.000 2.364 145 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 145 N C 1.062 176.583 175.510 0.019 0.000 1.022 145 N CA 1.046 54.107 53.050 0.018 0.000 0.883 145 N CB -0.218 38.276 38.487 0.012 0.000 0.965 145 N HN 0.504 nan 8.380 nan 0.000 0.438 146 E N 0.313 120.516 120.200 0.004 0.000 2.265 146 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 146 E C 0.282 176.876 176.600 -0.010 0.000 0.996 146 E CA 0.262 56.660 56.400 -0.003 0.000 0.832 146 E CB 0.049 29.740 29.700 -0.015 0.000 0.756 146 E HN 0.344 nan 8.360 nan 0.000 0.491 147 L N 1.667 122.876 121.223 -0.024 0.000 2.380 147 L HA 0.167 4.506 4.340 -0.001 0.000 0.273 147 L C 0.355 177.294 176.870 0.116 0.000 1.138 147 L CA -0.318 54.495 54.840 -0.045 0.000 0.832 147 L CB 0.636 42.553 42.059 -0.235 0.000 1.124 147 L HN -0.100 nan 8.230 nan 0.000 0.454 148 K N 2.698 123.203 120.400 0.175 0.000 2.185 148 K HA 0.606 4.925 4.320 -0.001 0.000 0.269 148 K C 0.354 177.211 176.600 0.428 0.000 0.987 148 K CA -0.015 56.417 56.287 0.242 0.000 0.865 148 K CB 1.735 34.347 32.500 0.186 0.000 1.090 148 K HN 0.839 nan 8.250 nan 0.000 0.450 149 G N 1.837 110.824 108.800 0.312 0.000 2.584 149 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.229 149 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.229 149 G C -0.395 174.591 174.900 0.142 0.000 1.320 149 G CA -0.110 45.135 45.100 0.243 0.000 0.891 149 G HN 0.859 nan 8.290 nan 0.000 0.573 150 T N -3.142 111.331 114.554 -0.135 0.000 2.865 150 T HA 0.747 5.096 4.350 -0.001 0.000 0.294 150 T C -1.933 172.373 174.700 -0.656 0.000 1.119 150 T CA -0.513 61.264 62.100 -0.537 0.000 1.007 150 T CB 2.343 71.067 68.868 -0.239 0.000 1.225 150 T HN 0.382 nan 8.240 nan 0.000 0.515 151 P HA -0.067 nan 4.420 nan 0.000 0.216 151 P C 1.761 179.030 177.300 -0.052 0.000 1.150 151 P CA 1.219 64.153 63.100 -0.276 0.000 0.843 151 P CB -0.363 31.278 31.700 -0.098 0.000 0.787 152 I N -2.888 117.631 120.570 -0.086 0.000 2.756 152 I HA -0.181 3.988 4.170 -0.001 0.000 0.262 152 I C 1.777 177.843 176.117 -0.084 0.000 1.225 152 I CA 1.374 62.663 61.300 -0.018 0.000 1.472 152 I CB -0.964 37.028 38.000 -0.014 0.000 1.094 152 I HN -0.062 nan 8.210 nan 0.000 0.454 153 Q N 0.489 120.132 119.800 -0.261 0.000 2.369 153 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 153 Q C 1.044 176.606 176.000 -0.729 0.000 0.963 153 Q CA 1.339 56.815 55.803 -0.545 0.000 0.894 153 Q CB 0.061 28.303 28.738 -0.827 0.000 0.965 153 Q HN 0.659 nan 8.270 nan 0.000 0.475 154 F N -2.072 117.868 119.950 -0.017 0.000 2.746 154 F HA 0.354 4.880 4.527 -0.002 0.000 0.320 154 F C 1.681 177.495 175.800 0.023 0.000 1.097 154 F CA -0.090 57.920 58.000 0.016 0.000 1.195 154 F CB 0.236 39.283 39.000 0.079 0.000 1.056 154 F HN -0.063 nan 8.300 nan 0.000 0.562 155 A N 0.403 123.304 122.820 0.134 0.000 1.978 155 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 155 A C 2.097 179.745 177.584 0.105 0.000 1.170 155 A CA 2.001 54.173 52.037 0.224 0.000 0.636 155 A CB -0.584 18.618 19.000 0.337 0.000 0.810 155 A HN 0.455 nan 8.150 nan 0.000 0.448 156 E N -0.023 119.905 120.200 -0.454 0.000 2.347 156 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 156 E C 0.801 177.433 176.600 0.053 0.000 1.008 156 E CA 0.664 56.681 56.400 -0.637 0.000 0.852 156 E CB -0.082 29.043 29.700 -0.958 0.000 0.783 156 E HN 0.534 nan 8.360 nan 0.000 0.505 157 N N 0.442 119.200 118.700 0.096 0.000 2.571 157 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 157 N C -0.043 175.508 175.510 0.069 0.000 1.154 157 N CA 0.375 53.495 53.050 0.116 0.000 0.907 157 N CB -0.000 38.574 38.487 0.145 0.000 0.977 157 N HN 0.220 nan 8.380 nan 0.000 0.449 158 L N 0.977 122.244 121.223 0.074 0.000 2.453 158 L HA 0.084 4.423 4.340 -0.001 0.000 0.272 158 L C 0.886 177.559 176.870 -0.329 0.000 1.182 158 L CA -0.080 54.589 54.840 -0.285 0.000 0.858 158 L CB 0.468 42.130 42.059 -0.661 0.000 1.120 158 L HN 0.084 nan 8.230 nan 0.000 0.474 159 S N 1.232 116.644 115.700 -0.481 0.000 2.648 159 S HA 0.725 5.194 4.470 -0.001 0.000 0.305 159 S C -1.370 172.840 174.600 -0.649 0.000 1.094 159 S CA -0.821 57.179 58.200 -0.333 0.000 0.983 159 S CB 1.591 64.728 63.200 -0.106 0.000 1.101 159 S HN 0.455 nan 8.310 nan 0.000 0.514 160 W N 0.678 121.899 121.300 -0.130 0.000 2.936 160 W HA 0.709 5.368 4.660 -0.001 0.000 0.338 160 W C -0.427 176.033 176.519 -0.097 0.000 1.121 160 W CA -0.582 56.672 57.345 -0.152 0.000 1.209 160 W CB 1.867 31.192 29.460 -0.224 0.000 1.420 160 W HN 0.983 nan 8.180 nan 0.000 0.516 161 K N -0.308 120.158 120.400 0.111 0.000 2.556 161 K HA 0.801 5.120 4.320 -0.001 0.000 0.274 161 K C -1.834 174.796 176.600 0.049 0.000 0.966 161 K CA -0.971 55.357 56.287 0.069 0.000 0.865 161 K CB 1.861 34.384 32.500 0.038 0.000 1.444 161 K HN 0.235 nan 8.250 nan 0.000 0.433 162 V N 1.365 121.313 119.914 0.057 0.000 2.439 162 V HA 0.418 4.537 4.120 -0.001 0.000 0.282 162 V C -0.928 175.196 176.094 0.050 0.000 1.039 162 V CA -0.010 62.329 62.300 0.065 0.000 0.913 162 V CB 1.096 32.994 31.823 0.125 0.000 0.983 162 V HN 0.967 nan 8.190 nan 0.000 0.460 163 D N 2.607 123.027 120.400 0.033 0.000 2.769 163 D HA 0.513 5.152 4.640 -0.001 0.000 0.219 163 D C 0.495 176.796 176.300 0.002 0.000 1.245 163 D CA 0.476 54.484 54.000 0.013 0.000 0.801 163 D CB 1.694 42.493 40.800 -0.003 0.000 1.598 163 D HN 0.864 nan 8.370 nan 0.000 0.485 164 G N 1.615 110.414 108.800 -0.002 0.000 2.203 164 G HA2 0.053 4.012 3.960 -0.001 0.000 0.263 164 G HA3 0.053 4.012 3.960 -0.001 0.000 0.263 164 G C 1.163 176.063 174.900 -0.001 0.000 1.012 164 G CA 1.099 46.192 45.100 -0.012 0.000 0.749 164 G HN 1.803 nan 8.290 nan 0.000 0.512 165 G N -1.797 107.015 108.800 0.021 0.000 2.148 165 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.254 165 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.254 165 G C 0.169 175.100 174.900 0.052 0.000 0.981 165 G CA 1.281 46.404 45.100 0.038 0.000 0.670 165 G HN 1.098 nan 8.290 nan 0.000 0.528 166 K N -0.763 119.663 120.400 0.043 0.000 2.375 166 K HA 0.652 4.971 4.320 -0.001 0.000 0.249 166 K C -0.469 176.179 176.600 0.079 0.000 0.942 166 K CA -1.209 55.112 56.287 0.057 0.000 0.806 166 K CB 2.270 34.766 32.500 -0.006 0.000 1.227 166 K HN 0.089 nan 8.250 nan 0.000 0.430 167 L N 3.752 125.052 121.223 0.127 0.000 2.433 167 L HA 0.270 4.609 4.340 -0.001 0.000 0.275 167 L C -1.126 175.890 176.870 0.243 0.000 1.128 167 L CA 0.363 55.270 54.840 0.111 0.000 0.875 167 L CB -0.060 42.006 42.059 0.012 0.000 1.171 167 L HN 0.459 nan 8.230 nan 0.000 0.463 168 I N 5.897 126.562 120.570 0.158 0.000 2.354 168 I HA 0.484 4.653 4.170 -0.001 0.000 0.286 168 I C 0.213 176.318 176.117 -0.021 0.000 1.007 168 I CA -0.192 61.155 61.300 0.079 0.000 1.167 168 I CB 1.486 39.471 38.000 -0.025 0.000 1.320 168 I HN 0.746 nan 8.210 nan 0.000 0.458 169 A N 5.927 128.667 122.820 -0.133 0.000 2.328 169 A HA 0.486 4.805 4.320 -0.001 0.000 0.284 169 A C -0.145 177.179 177.584 -0.433 0.000 1.160 169 A CA -0.349 51.255 52.037 -0.722 0.000 0.818 169 A CB 0.502 18.951 19.000 -0.917 0.000 1.087 169 A HN 0.731 nan 8.150 nan 0.000 0.504 170 E N 2.141 122.041 120.200 -0.499 0.000 2.171 170 E HA 0.280 4.630 4.350 -0.001 0.000 0.271 170 E C -1.176 175.250 176.600 -0.290 0.000 0.916 170 E CA -0.632 55.593 56.400 -0.290 0.000 0.774 170 E CB 0.863 30.440 29.700 -0.206 0.000 1.128 170 E HN 0.597 nan 8.360 nan 0.000 0.403 171 N N 5.977 124.568 118.700 -0.182 0.000 2.621 171 N HA 0.229 4.968 4.740 -0.001 0.000 0.237 171 N C -2.039 173.410 175.510 -0.101 0.000 0.997 171 N CA -2.311 50.660 53.050 -0.131 0.000 0.918 171 N CB 1.476 39.908 38.487 -0.091 0.000 1.122 171 N HN 0.327 nan 8.380 nan 0.000 0.510 172 P HA 0.007 nan 4.420 nan 0.000 0.245 172 P C 0.070 177.309 177.300 -0.102 0.000 1.206 172 P CA 0.229 63.282 63.100 -0.079 0.000 0.781 172 P CB 0.104 31.773 31.700 -0.052 0.000 0.994 173 S N 1.048 116.692 115.700 -0.095 0.000 2.614 173 S HA 0.276 4.745 4.470 -0.001 0.000 0.265 173 S C -1.544 172.929 174.600 -0.212 0.000 1.303 173 S CA -1.141 56.956 58.200 -0.172 0.000 1.000 173 S CB 0.486 63.653 63.200 -0.055 0.000 0.935 173 S HN -0.040 nan 8.310 nan 0.000 0.551 174 P HA 0.219 nan 4.420 nan 0.000 0.253 174 P C -0.689 176.271 177.300 -0.568 0.000 1.260 174 P CA 0.126 62.941 63.100 -0.474 0.000 0.800 174 P CB -0.314 31.028 31.700 -0.598 0.000 1.162 175 F N -0.785 119.079 119.950 -0.144 0.000 2.450 175 F HA 0.350 4.876 4.527 -0.002 0.000 0.332 175 F C 0.874 176.623 175.800 -0.086 0.000 1.093 175 F CA -1.337 56.632 58.000 -0.051 0.000 1.003 175 F CB 0.597 39.616 39.000 0.031 0.000 1.151 175 F HN -0.254 nan 8.300 nan 0.000 0.474 176 Y N 3.379 123.751 120.300 0.120 0.000 2.721 176 Y HA 0.011 4.560 4.550 -0.002 0.000 0.329 176 Y C 0.479 176.449 175.900 0.117 0.000 1.211 176 Y CA 0.232 58.362 58.100 0.049 0.000 1.512 176 Y CB 0.177 38.568 38.460 -0.115 0.000 1.249 176 Y HN 0.251 nan 8.280 nan 0.000 0.549 177 M N 4.472 124.211 119.600 0.232 0.000 2.152 177 M HA 0.164 4.643 4.480 -0.001 0.000 0.354 177 M C -0.740 175.709 176.300 0.247 0.000 1.173 177 M CA -0.237 55.197 55.300 0.225 0.000 1.110 177 M CB 0.096 32.804 32.600 0.181 0.000 1.366 177 M HN 0.591 nan 8.290 nan 0.000 0.415 178 N N 3.909 122.738 118.700 0.215 0.000 2.719 178 N HA 0.265 5.004 4.740 -0.001 0.000 0.243 178 N C -0.280 175.348 175.510 0.197 0.000 1.104 178 N CA -0.281 52.882 53.050 0.188 0.000 0.981 178 N CB 0.866 39.414 38.487 0.102 0.000 1.290 178 N HN 0.498 nan 8.380 nan 0.000 0.513 179 I N 1.128 121.839 120.570 0.236 0.000 2.683 179 I HA -0.016 4.153 4.170 -0.001 0.000 0.286 179 I C 1.479 177.713 176.117 0.195 0.000 1.175 179 I CA 0.736 62.192 61.300 0.259 0.000 1.429 179 I CB 0.790 38.965 38.000 0.292 0.000 1.371 179 I HN 0.648 nan 8.210 nan 0.000 0.569 180 G N 5.288 114.194 108.800 0.176 0.000 3.079 180 G HA2 0.108 4.068 3.960 -0.001 0.000 0.233 180 G HA3 0.108 4.068 3.960 -0.001 0.000 0.233 180 G C 0.292 175.258 174.900 0.110 0.000 1.062 180 G CA 0.015 45.191 45.100 0.126 0.000 0.809 180 G HN 0.670 nan 8.290 nan 0.000 0.535 181 E N -0.184 120.093 120.200 0.129 0.000 2.343 181 E HA 0.468 4.817 4.350 -0.001 0.000 0.286 181 E C -2.345 174.324 176.600 0.115 0.000 0.915 181 E CA -0.716 55.742 56.400 0.098 0.000 0.784 181 E CB 2.069 31.810 29.700 0.068 0.000 1.251 181 E HN 0.024 nan 8.360 nan 0.000 0.407 182 L N 3.258 124.514 121.223 0.055 0.000 2.470 182 L HA 0.620 4.960 4.340 -0.001 0.000 0.268 182 L C -1.631 175.222 176.870 -0.029 0.000 0.964 182 L CA 0.027 54.862 54.840 -0.008 0.000 0.839 182 L CB 2.298 44.268 42.059 -0.147 0.000 1.276 182 L HN 0.525 nan 8.230 nan 0.000 0.403 183 T N 4.886 119.422 114.554 -0.030 0.000 2.881 183 T HA 0.566 4.915 4.350 -0.001 0.000 0.290 183 T C -1.503 173.229 174.700 0.053 0.000 1.000 183 T CA -0.206 61.898 62.100 0.008 0.000 0.978 183 T CB 1.257 70.132 68.868 0.012 0.000 0.997 183 T HN 0.344 nan 8.240 nan 0.000 0.443 184 F N 2.360 122.236 119.950 -0.124 0.000 2.499 184 F HA 0.583 5.109 4.527 -0.001 0.000 0.333 184 F C 0.838 176.598 175.800 -0.067 0.000 1.138 184 F CA -1.140 56.785 58.000 -0.125 0.000 0.945 184 F CB 0.919 39.839 39.000 -0.134 0.000 1.181 184 F HN 0.867 nan 8.300 nan 0.000 0.435 185 G N 3.523 112.172 108.800 -0.251 0.000 2.283 185 G HA2 0.045 4.004 3.960 -0.001 0.000 0.280 185 G HA3 0.045 4.004 3.960 -0.001 0.000 0.280 185 G C 1.158 175.969 174.900 -0.150 0.000 1.029 185 G CA 0.810 45.729 45.100 -0.303 0.000 0.840 185 G HN 2.256 nan 8.290 nan 0.000 0.505 186 G N -1.574 107.184 108.800 -0.070 0.000 2.184 186 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.264 186 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.264 186 G C 0.390 175.271 174.900 -0.032 0.000 0.975 186 G CA 1.165 46.239 45.100 -0.043 0.000 0.642 186 G HN 1.046 nan 8.290 nan 0.000 0.536 187 K N 0.919 121.299 120.400 -0.033 0.000 2.156 187 K HA 0.522 4.841 4.320 -0.001 0.000 0.271 187 K C 0.005 176.619 176.600 0.023 0.000 0.995 187 K CA -0.453 55.829 56.287 -0.008 0.000 0.890 187 K CB 1.607 34.097 32.500 -0.017 0.000 1.073 187 K HN 0.086 nan 8.250 nan 0.000 0.454 188 S N 2.884 118.599 115.700 0.025 0.000 2.516 188 S HA 0.146 4.615 4.470 -0.001 0.000 0.282 188 S C 0.142 174.775 174.600 0.054 0.000 1.286 188 S CA -0.372 57.849 58.200 0.035 0.000 1.066 188 S CB 0.060 63.280 63.200 0.034 0.000 0.884 188 S HN 0.286 nan 8.310 nan 0.000 0.491 189 I N 6.291 126.889 120.570 0.047 0.000 2.339 189 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 189 I C -2.065 174.105 176.117 0.089 0.000 0.994 189 I CA -3.623 57.717 61.300 0.067 0.000 1.191 189 I CB 0.554 38.553 38.000 -0.002 0.000 1.343 189 I HN 0.310 nan 8.210 nan 0.000 0.458 190 P HA 0.088 nan 4.420 nan 0.000 0.263 190 P C -0.110 177.351 177.300 0.268 0.000 1.195 190 P CA 0.038 63.245 63.100 0.179 0.000 0.762 190 P CB 0.269 32.077 31.700 0.180 0.000 0.799 191 S N 3.016 118.850 115.700 0.224 0.000 2.589 191 S HA 0.213 4.682 4.470 -0.001 0.000 0.265 191 S C 0.166 175.022 174.600 0.427 0.000 1.342 191 S CA -0.149 58.230 58.200 0.297 0.000 1.005 191 S CB 0.557 63.878 63.200 0.202 0.000 0.909 191 S HN 0.679 nan 8.310 nan 0.000 0.555 192 H N -0.166 119.116 119.070 0.353 0.000 3.046 192 H HA 0.255 4.810 4.556 -0.001 0.000 0.361 192 H C -1.280 173.988 175.328 -0.100 0.000 1.235 192 H CA -0.889 55.108 56.048 -0.085 0.000 1.146 192 H CB 1.116 30.534 29.762 -0.573 0.000 1.859 192 H HN 0.765 nan 8.280 nan 0.000 0.548 193 Y N 2.105 122.143 120.300 -0.436 0.000 2.550 193 Y HA 0.291 4.840 4.550 -0.001 0.000 0.343 193 Y C -0.286 175.585 175.900 -0.048 0.000 1.245 193 Y CA -0.650 57.355 58.100 -0.158 0.000 1.462 193 Y CB 0.157 38.525 38.460 -0.152 0.000 1.340 193 Y HN 0.214 nan 8.280 nan 0.000 0.604 194 I N 4.023 124.778 120.570 0.309 0.000 2.355 194 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 194 I C -2.564 173.677 176.117 0.206 0.000 0.999 194 I CA -2.707 58.737 61.300 0.240 0.000 1.163 194 I CB 0.916 38.987 38.000 0.118 0.000 1.316 194 I HN 0.487 nan 8.210 nan 0.000 0.454 195 P HA 0.236 nan 4.420 nan 0.000 0.272 195 P C -2.588 174.520 177.300 -0.320 0.000 1.230 195 P CA -1.381 61.593 63.100 -0.209 0.000 0.788 195 P CB -0.444 31.291 31.700 0.060 0.000 0.949 196 P HA 0.060 nan 4.420 nan 0.000 0.269 196 P C -0.265 176.913 177.300 -0.203 0.000 1.209 196 P CA 0.136 63.033 63.100 -0.338 0.000 0.776 196 P CB -0.007 31.463 31.700 -0.384 0.000 0.876 197 K N -1.128 119.179 120.400 -0.155 0.000 3.012 197 K HA -0.149 4.171 4.320 -0.001 0.000 0.259 197 K C 0.324 176.873 176.600 -0.085 0.000 0.989 197 K CA 1.086 57.304 56.287 -0.114 0.000 0.728 197 K CB -1.632 30.802 32.500 -0.111 0.000 1.260 197 K HN 0.511 nan 8.250 nan 0.000 0.480 198 S N -2.058 113.596 115.700 -0.077 0.000 2.929 198 S HA 0.725 5.194 4.470 -0.001 0.000 0.311 198 S C -1.219 173.360 174.600 -0.036 0.000 1.213 198 S CA -0.128 58.047 58.200 -0.042 0.000 0.908 198 S CB 1.462 64.656 63.200 -0.009 0.000 1.287 198 S HN 0.328 nan 8.310 nan 0.000 0.594 199 T N -0.875 113.680 114.554 0.001 0.000 2.906 199 T HA 0.684 5.033 4.350 -0.001 0.000 0.295 199 T C -1.649 173.115 174.700 0.107 0.000 1.075 199 T CA -0.590 61.504 62.100 -0.011 0.000 1.005 199 T CB 1.620 70.441 68.868 -0.078 0.000 1.136 199 T HN 0.625 nan 8.240 nan 0.000 0.498 200 W N 0.924 122.127 121.300 -0.162 0.000 2.915 200 W HA 0.652 5.311 4.660 -0.001 0.000 0.337 200 W C -1.388 174.950 176.519 -0.302 0.000 1.102 200 W CA -1.168 56.018 57.345 -0.265 0.000 1.224 200 W CB 2.268 31.529 29.460 -0.331 0.000 1.416 200 W HN 1.073 nan 8.180 nan 0.000 0.503 201 A N 5.077 127.282 122.820 -1.024 0.000 2.258 201 A HA 0.654 4.973 4.320 -0.001 0.000 0.316 201 A C -1.598 175.610 177.584 -0.627 0.000 1.279 201 A CA -0.373 51.298 52.037 -0.609 0.000 0.876 201 A CB 0.140 18.827 19.000 -0.522 0.000 1.170 201 A HN 0.420 nan 8.150 nan 0.000 0.520 202 F N 1.561 121.516 119.950 0.009 0.000 2.399 202 F HA 0.325 4.851 4.527 -0.002 0.000 0.334 202 F C 0.552 176.382 175.800 0.051 0.000 1.097 202 F CA -0.501 57.562 58.000 0.106 0.000 1.076 202 F CB 1.105 40.226 39.000 0.202 0.000 1.162 202 F HN 0.515 nan 8.300 nan 0.000 0.495 203 D N 2.121 122.648 120.400 0.212 0.000 2.371 203 D HA 0.471 5.111 4.640 -0.001 0.000 0.242 203 D C -0.003 176.405 176.300 0.180 0.000 1.218 203 D CA 0.191 54.276 54.000 0.142 0.000 0.945 203 D CB 0.921 41.782 40.800 0.103 0.000 1.137 203 D HN 0.295 nan 8.370 nan 0.000 0.464 212 R N 1.719 122.225 120.500 0.009 0.000 2.215 212 R HA 0.397 4.736 4.340 -0.001 0.000 0.190 212 R C 0.641 177.109 176.300 0.281 0.000 0.968 212 R CA 1.161 57.374 56.100 0.188 0.000 1.122 212 R CB -0.734 29.625 30.300 0.099 0.000 1.151 212 R HN 1.106 nan 8.270 nan 0.000 0.582 213 N N 0.780 119.586 118.700 0.177 0.000 2.475 213 N HA 0.296 5.036 4.740 -0.001 0.000 0.267 213 N C -0.966 174.678 175.510 0.223 0.000 1.169 213 N CA 0.168 53.312 53.050 0.156 0.000 0.947 213 N CB 1.431 39.964 38.487 0.077 0.000 1.061 213 N HN 0.159 nan 8.380 nan 0.000 0.466 214 V N 2.544 122.501 119.914 0.071 0.000 2.435 214 V HA 0.436 4.555 4.120 -0.001 0.000 0.290 214 V C -0.137 175.971 176.094 0.022 0.000 1.030 214 V CA -0.693 61.508 62.300 -0.165 0.000 0.881 214 V CB 1.389 32.627 31.823 -0.974 0.000 0.983 214 V HN 0.691 nan 8.190 nan 0.000 0.445 215 S N 4.318 120.041 115.700 0.039 0.000 2.473 215 S HA 0.778 5.247 4.470 -0.001 0.000 0.307 215 S C -1.069 173.668 174.600 0.228 0.000 1.094 215 S CA -0.639 57.628 58.200 0.112 0.000 1.070 215 S CB 1.145 64.350 63.200 0.009 0.000 1.019 215 S HN 0.806 nan 8.310 nan 0.000 0.480 216 W N 2.187 123.481 121.300 -0.010 0.000 3.107 216 W HA 0.779 5.438 4.660 -0.002 0.000 0.331 216 W C -1.355 175.233 176.519 0.114 0.000 1.204 216 W CA -1.111 56.269 57.345 0.060 0.000 1.184 216 W CB 0.904 30.472 29.460 0.180 0.000 1.421 216 W HN 0.382 nan 8.180 nan 0.000 0.544 217 R N 3.127 123.775 120.500 0.246 0.000 2.561 217 R HA 0.568 4.907 4.340 -0.001 0.000 0.297 217 R C -0.157 176.308 176.300 0.275 0.000 0.969 217 R CA -1.016 55.171 56.100 0.146 0.000 0.879 217 R CB 2.395 32.719 30.300 0.040 0.000 1.178 217 R HN 0.742 nan 8.270 nan 0.000 0.445 218 I N -0.539 120.204 120.570 0.288 0.000 2.970 218 I HA 0.430 4.599 4.170 -0.001 0.000 0.310 218 I C -0.130 176.075 176.117 0.147 0.000 1.010 218 I CA -0.797 60.655 61.300 0.252 0.000 1.228 218 I CB 0.693 38.858 38.000 0.275 0.000 1.433 218 I HN 0.315 nan 8.210 nan 0.000 0.573 219 I N 3.640 124.283 120.570 0.122 0.000 2.331 219 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 219 I C -0.084 176.065 176.117 0.055 0.000 0.998 219 I CA -0.293 61.051 61.300 0.073 0.000 1.267 219 I CB 0.481 38.518 38.000 0.062 0.000 1.386 219 I HN 0.807 nan 8.210 nan 0.000 0.476 220 N N 4.610 123.329 118.700 0.031 0.000 2.327 220 N HA 0.050 4.789 4.740 -0.001 0.000 0.257 220 N C 0.402 175.909 175.510 -0.004 0.000 1.281 220 N CA -0.333 52.722 53.050 0.009 0.000 0.942 220 N CB 0.517 39.002 38.487 -0.003 0.000 1.199 220 N HN 0.335 nan 8.380 nan 0.000 0.532 221 D N -0.993 119.396 120.400 -0.019 0.000 2.265 221 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 221 D C 0.789 177.078 176.300 -0.019 0.000 0.977 221 D CA 1.357 55.344 54.000 -0.021 0.000 0.871 221 D CB -0.067 40.717 40.800 -0.026 0.000 0.925 221 D HN 0.573 nan 8.370 nan 0.000 0.485 222 Q N -1.132 118.659 119.800 -0.015 0.000 2.319 222 Q HA 0.332 4.671 4.340 -0.001 0.000 0.202 222 Q C 1.288 177.284 176.000 -0.007 0.000 0.896 222 Q CA 0.526 56.322 55.803 -0.012 0.000 0.942 222 Q CB 0.843 29.574 28.738 -0.013 0.000 1.083 222 Q HN 0.225 nan 8.270 nan 0.000 0.510 223 G N -0.872 107.926 108.800 -0.004 0.000 2.157 223 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.239 223 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.239 223 G C 0.333 175.238 174.900 0.009 0.000 0.982 223 G CA -0.322 44.780 45.100 0.003 0.000 0.650 223 G HN 0.554 nan 8.290 nan 0.000 0.527 224 G N -0.456 108.347 108.800 0.005 0.000 2.400 224 G HA2 0.597 4.556 3.960 -0.001 0.000 0.301 224 G HA3 0.597 4.556 3.960 -0.001 0.000 0.301 224 G C 0.213 175.119 174.900 0.010 0.000 1.154 224 G CA -0.786 44.316 45.100 0.004 0.000 0.852 224 G HN 0.538 nan 8.290 nan 0.000 0.511 225 L N 1.705 122.933 121.223 0.009 0.000 2.418 225 L HA 0.117 4.456 4.340 -0.001 0.000 0.274 225 L C 0.502 177.368 176.870 -0.008 0.000 1.135 225 L CA -0.380 54.467 54.840 0.012 0.000 0.870 225 L CB 0.905 42.969 42.059 0.008 0.000 1.154 225 L HN 0.577 nan 8.230 nan 0.000 0.462 226 D N 3.074 123.474 120.400 -0.001 0.000 2.478 226 D HA 0.178 4.817 4.640 -0.001 0.000 0.269 226 D C 0.176 176.416 176.300 -0.100 0.000 1.232 226 D CA -0.452 53.531 54.000 -0.028 0.000 1.059 226 D CB 0.727 41.540 40.800 0.021 0.000 1.104 226 D HN 0.430 nan 8.370 nan 0.000 0.566 227 R N 0.224 120.612 120.500 -0.185 0.000 2.738 227 R HA 0.290 4.630 4.340 -0.001 0.000 0.268 227 R C -0.368 175.620 176.300 -0.521 0.000 1.062 227 R CA -0.692 55.209 56.100 -0.332 0.000 1.158 227 R CB 0.165 30.230 30.300 -0.393 0.000 1.046 227 R HN 0.352 nan 8.270 nan 0.000 0.493 228 L N 2.384 123.311 121.223 -0.493 0.000 2.367 228 L HA 0.247 4.586 4.340 -0.001 0.000 0.275 228 L C -1.180 175.211 176.870 -0.798 0.000 1.129 228 L CA 0.266 54.809 54.840 -0.494 0.000 0.839 228 L CB 0.263 42.150 42.059 -0.286 0.000 1.133 228 L HN 0.541 nan 8.230 nan 0.000 0.453 229 Y N 2.257 122.179 120.300 -0.630 0.000 2.562 229 Y HA 0.681 5.230 4.550 -0.002 0.000 0.343 229 Y C 0.166 175.560 175.900 -0.844 0.000 1.025 229 Y CA -0.741 56.856 58.100 -0.839 0.000 1.082 229 Y CB 2.305 39.967 38.460 -1.330 0.000 1.264 229 Y HN 0.528 nan 8.280 nan 0.000 0.478 230 S N 1.628 117.154 115.700 -0.290 0.000 2.546 230 S HA 0.683 5.152 4.470 -0.001 0.000 0.274 230 S C -1.387 173.332 174.600 0.200 0.000 1.121 230 S CA -1.231 56.959 58.200 -0.017 0.000 0.887 230 S CB 2.236 65.436 63.200 0.001 0.000 1.094 230 S HN 0.477 nan 8.310 nan 0.000 0.474 231 K N 1.062 121.666 120.400 0.340 0.000 2.575 231 K HA 0.384 4.703 4.320 -0.001 0.000 0.279 231 K C -1.380 175.346 176.600 0.211 0.000 0.969 231 K CA -1.013 55.455 56.287 0.302 0.000 0.868 231 K CB 1.450 34.216 32.500 0.444 0.000 1.457 231 K HN 0.517 nan 8.250 nan 0.000 0.426 232 N N 1.140 119.943 118.700 0.171 0.000 2.513 232 N HA 0.123 4.863 4.740 -0.001 0.000 0.274 232 N C 0.107 175.717 175.510 0.166 0.000 1.189 232 N CA -0.356 52.786 53.050 0.154 0.000 0.975 232 N CB 1.071 39.634 38.487 0.126 0.000 1.157 232 N HN 0.392 nan 8.380 nan 0.000 0.465 233 V N -0.875 119.136 119.914 0.163 0.000 2.999 233 V HA 0.149 4.268 4.120 -0.001 0.000 0.307 233 V C 1.071 177.245 176.094 0.134 0.000 1.084 233 V CA -0.521 61.870 62.300 0.151 0.000 1.155 233 V CB -0.122 31.777 31.823 0.127 0.000 0.975 233 V HN 0.781 nan 8.190 nan 0.000 0.490 234 T N 0.000 114.623 114.554 0.116 0.000 3.816 234 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 234 T CA 0.000 62.152 62.100 0.087 0.000 1.349 234 T CB 0.000 68.908 68.868 0.067 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658