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 3fjy_1_A DATA FIRST_RESID 9 DATA SEQUENCE LEAAGGIVWR WKAGSDIAND PAIASSKSAQ EQLDSIEVCI VHRPKYDDWS DATA SEQUENCE WPKGKLEQNE THRHAAVREI GEETGSPVKL GPYLCEVEXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH TLYWXAQPIS ADDAEHLLDA FGPVHRADVG EINDIVWVSV DATA SEQUENCE REARKILSHS TDKDTLAVFV DRVQEGAATA QNLLIVRHAK AESRKSWKGT DATA SEQUENCE DANRPITPKG AAXAFALNRE LACFNPTRLA TSPWLRCQET LQVLSWQTER DATA SEQUENCE PXEHINTLTE DAFAEHPAVS WLAFREQITQ TLNSRETTAI CXHRPVIGGX DATA SEQUENCE YDHLRGLCAR KQLAKQLIAK SPYXPTGTAX SLFIIDTPQG PSIIDIQKVS DATA SEQUENCE PI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.934 176.870 0.107 0.000 1.165 9 L CA 0.000 54.879 54.840 0.065 0.000 0.813 9 L CB 0.000 42.091 42.059 0.053 0.000 0.961 10 E N 3.337 123.595 120.200 0.097 0.000 2.227 10 E HA 0.829 5.179 4.350 0.000 0.000 0.282 10 E C -0.409 176.216 176.600 0.041 0.000 1.015 10 E CA -0.140 56.341 56.400 0.135 0.000 0.823 10 E CB 1.982 31.733 29.700 0.084 0.000 1.081 10 E HN 0.687 nan 8.360 nan 0.000 0.396 11 A N 1.247 124.112 122.820 0.076 0.000 2.569 11 A HA 0.908 5.228 4.320 0.000 0.000 0.290 11 A C -1.387 176.221 177.584 0.041 0.000 1.136 11 A CA -0.216 51.830 52.037 0.016 0.000 0.710 11 A CB 1.955 20.957 19.000 0.004 0.000 1.303 11 A HN 0.605 nan 8.150 nan 0.000 0.413 12 A N -0.871 121.941 122.820 -0.014 0.000 2.604 12 A HA 0.953 5.273 4.320 0.000 0.000 0.295 12 A C -0.156 177.381 177.584 -0.080 0.000 1.067 12 A CA 0.154 52.193 52.037 0.002 0.000 0.683 12 A CB 1.220 20.348 19.000 0.213 0.000 1.281 12 A HN 2.606 nan 8.150 nan 0.000 0.407 13 G N -1.039 107.681 108.800 -0.135 0.000 2.500 13 G HA2 0.915 4.875 3.960 0.000 0.000 0.299 13 G HA3 0.915 4.875 3.960 0.000 0.000 0.299 13 G C -0.234 174.762 174.900 0.161 0.000 1.242 13 G CA 0.306 45.404 45.100 -0.004 0.000 0.859 13 G HN 2.309 nan 8.290 nan 0.000 0.481 14 G N -1.558 107.404 108.800 0.269 0.000 2.342 14 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 14 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 14 G C -1.777 173.052 174.900 -0.118 0.000 1.313 14 G CA -0.701 44.520 45.100 0.201 0.000 0.830 14 G HN 0.780 nan 8.290 nan 0.000 0.506 15 I N 1.485 121.840 120.570 -0.357 0.000 2.337 15 I HA 0.311 4.481 4.170 0.000 0.000 0.285 15 I C -0.052 175.914 176.117 -0.252 0.000 1.041 15 I CA -0.739 60.138 61.300 -0.706 0.000 1.199 15 I CB 1.449 38.688 38.000 -1.268 0.000 1.370 15 I HN 0.112 nan 8.210 nan 0.000 0.470 16 V N 6.949 126.776 119.914 -0.145 0.000 2.461 16 V HA 0.265 4.385 4.120 0.000 0.000 0.275 16 V C -0.135 176.039 176.094 0.132 0.000 1.047 16 V CA -0.320 61.983 62.300 0.004 0.000 0.955 16 V CB 0.457 32.273 31.823 -0.012 0.000 0.988 16 V HN 0.705 nan 8.190 nan 0.000 0.471 17 W N 6.315 127.660 121.300 0.075 0.000 2.902 17 W HA 0.892 5.552 4.660 -0.000 0.000 0.346 17 W C -0.742 175.843 176.519 0.110 0.000 1.139 17 W CA -1.226 56.199 57.345 0.134 0.000 1.139 17 W CB 1.869 31.383 29.460 0.089 0.000 1.439 17 W HN 0.675 nan 8.180 nan 0.000 0.558 18 R N 0.088 120.692 120.500 0.172 0.000 2.716 18 R HA 0.481 4.821 4.340 0.000 0.000 0.271 18 R C -1.957 174.371 176.300 0.047 0.000 1.028 18 R CA -0.826 55.148 56.100 -0.209 0.000 0.883 18 R CB 1.065 31.212 30.300 -0.255 0.000 1.250 18 R HN 0.535 nan 8.270 nan 0.000 0.465 19 W N 2.030 123.427 121.300 0.161 0.000 2.287 19 W HA 0.312 4.972 4.660 0.000 0.000 0.313 19 W C 0.629 177.200 176.519 0.087 0.000 1.267 19 W CA -0.437 57.022 57.345 0.190 0.000 1.201 19 W CB 0.903 30.451 29.460 0.146 0.000 1.196 19 W HN 0.388 nan 8.180 nan 0.000 0.536 20 K N 3.092 123.704 120.400 0.352 0.000 2.472 20 K HA 0.232 4.552 4.320 0.000 0.000 0.280 20 K C 0.323 177.008 176.600 0.141 0.000 1.028 20 K CA -0.257 56.146 56.287 0.194 0.000 1.045 20 K CB 0.369 32.980 32.500 0.185 0.000 0.902 20 K HN 0.609 nan 8.250 nan 0.000 0.478 21 A N 3.545 126.405 122.820 0.066 0.000 2.546 21 A HA 0.338 4.658 4.320 0.000 0.000 0.243 21 A C 1.231 178.839 177.584 0.039 0.000 1.063 21 A CA 0.790 52.849 52.037 0.037 0.000 0.757 21 A CB -0.370 18.626 19.000 -0.007 0.000 0.991 21 A HN 1.104 nan 8.150 nan 0.000 0.503 22 G N 1.434 110.252 108.800 0.031 0.000 2.279 22 G HA2 -0.185 3.775 3.960 0.000 0.000 0.223 22 G HA3 -0.185 3.775 3.960 0.000 0.000 0.223 22 G C 0.788 175.701 174.900 0.022 0.000 1.015 22 G CA 0.713 45.826 45.100 0.022 0.000 0.621 22 G HN 2.176 nan 8.290 nan 0.000 0.506 23 S N 0.836 116.561 115.700 0.041 0.000 2.589 23 S HA 0.408 4.878 4.470 0.000 0.000 0.265 23 S C 1.081 175.671 174.600 -0.016 0.000 1.342 23 S CA 0.603 58.821 58.200 0.030 0.000 1.005 23 S CB 1.164 64.409 63.200 0.074 0.000 0.909 23 S HN 0.164 nan 8.310 nan 0.000 0.555 24 D N 1.084 121.460 120.400 -0.040 0.000 2.104 24 D HA -0.104 4.536 4.640 0.000 0.000 0.194 24 D C 1.836 178.055 176.300 -0.136 0.000 0.994 24 D CA 1.480 55.437 54.000 -0.072 0.000 0.830 24 D CB -0.366 40.392 40.800 -0.068 0.000 0.959 24 D HN 0.629 nan 8.370 nan 0.000 0.452 25 I N 1.259 121.695 120.570 -0.223 0.000 2.286 25 I HA -0.241 3.929 4.170 0.000 0.000 0.248 25 I C 2.535 178.410 176.117 -0.402 0.000 1.115 25 I CA 0.937 61.965 61.300 -0.454 0.000 1.392 25 I CB -0.252 37.216 38.000 -0.886 0.000 1.065 25 I HN -0.081 nan 8.210 nan 0.000 0.418 26 A N 1.076 123.788 122.820 -0.180 0.000 1.933 26 A HA -0.185 4.135 4.320 0.000 0.000 0.218 26 A C 2.048 179.610 177.584 -0.036 0.000 1.175 26 A CA 1.636 53.661 52.037 -0.021 0.000 0.628 26 A CB -0.616 18.438 19.000 0.090 0.000 0.814 26 A HN 0.429 nan 8.150 nan 0.000 0.444 27 N N -0.228 118.440 118.700 -0.052 0.000 2.309 27 N HA -0.093 4.647 4.740 0.000 0.000 0.182 27 N C -0.266 175.213 175.510 -0.051 0.000 1.018 27 N CA 1.496 54.522 53.050 -0.040 0.000 0.876 27 N CB -0.028 38.436 38.487 -0.037 0.000 0.972 27 N HN 0.583 nan 8.380 nan 0.000 0.434 28 D N -1.461 118.887 120.400 -0.086 0.000 2.584 28 D HA 0.223 4.863 4.640 0.000 0.000 0.238 28 D C -2.292 173.929 176.300 -0.131 0.000 1.302 28 D CA -1.357 52.594 54.000 -0.081 0.000 0.884 28 D CB 1.021 41.782 40.800 -0.065 0.000 1.456 28 D HN -0.213 nan 8.370 nan 0.000 0.528 29 P HA -0.175 nan 4.420 nan 0.000 0.217 29 P C 1.292 178.531 177.300 -0.102 0.000 1.148 29 P CA 1.560 64.557 63.100 -0.171 0.000 0.834 29 P CB 0.261 31.974 31.700 0.021 0.000 0.783 30 A N -0.033 122.757 122.820 -0.049 0.000 2.076 30 A HA -0.181 4.139 4.320 0.000 0.000 0.220 30 A C 1.942 179.500 177.584 -0.044 0.000 1.160 30 A CA 1.494 53.517 52.037 -0.023 0.000 0.653 30 A CB -1.544 17.447 19.000 -0.014 0.000 0.801 30 A HN 0.425 nan 8.150 nan 0.000 0.455 31 I N -4.091 116.425 120.570 -0.091 0.000 3.684 31 I HA 0.267 4.437 4.170 0.000 0.000 0.304 31 I C 1.990 178.035 176.117 -0.120 0.000 1.278 31 I CA 0.682 61.926 61.300 -0.093 0.000 1.272 31 I CB -0.390 37.549 38.000 -0.103 0.000 1.029 31 I HN 0.133 nan 8.210 nan 0.000 0.458 32 A N 2.613 125.336 122.820 -0.161 0.000 1.873 32 A HA -0.265 4.055 4.320 0.000 0.000 0.218 32 A C 2.576 180.137 177.584 -0.039 0.000 1.193 32 A CA 2.741 54.673 52.037 -0.174 0.000 0.629 32 A CB -1.148 17.792 19.000 -0.101 0.000 0.826 32 A HN 0.692 nan 8.150 nan 0.000 0.447 33 S N 0.148 115.853 115.700 0.008 0.000 2.474 33 S HA -0.099 4.371 4.470 0.000 0.000 0.235 33 S C 1.692 176.294 174.600 0.004 0.000 0.997 33 S CA 1.372 59.587 58.200 0.025 0.000 0.949 33 S CB -0.717 62.506 63.200 0.039 0.000 0.766 33 S HN 1.008 nan 8.310 nan 0.000 0.517 34 S N 0.425 116.115 115.700 -0.016 0.000 2.631 34 S HA 0.267 4.737 4.470 0.000 0.000 0.217 34 S C 0.293 174.879 174.600 -0.023 0.000 0.958 34 S CA -0.526 57.663 58.200 -0.017 0.000 0.920 34 S CB -0.121 63.065 63.200 -0.023 0.000 0.776 34 S HN 0.194 nan 8.310 nan 0.000 0.517 35 K N 2.383 122.767 120.400 -0.027 0.000 2.208 35 K HA 0.466 4.786 4.320 0.000 0.000 0.247 35 K C 0.234 176.831 176.600 -0.004 0.000 0.953 35 K CA -0.421 55.852 56.287 -0.024 0.000 0.837 35 K CB 1.740 34.211 32.500 -0.048 0.000 1.131 35 K HN 0.373 nan 8.250 nan 0.000 0.431 36 S N -0.091 115.608 115.700 -0.001 0.000 2.608 36 S HA 0.210 4.680 4.470 0.000 0.000 0.261 36 S C 1.356 175.962 174.600 0.011 0.000 1.314 36 S CA 0.058 58.260 58.200 0.003 0.000 0.992 36 S CB 0.925 64.126 63.200 0.002 0.000 0.935 36 S HN 0.589 nan 8.310 nan 0.000 0.564 37 A N 0.543 123.364 122.820 0.002 0.000 1.908 37 A HA -0.140 4.180 4.320 0.000 0.000 0.218 37 A C 2.278 179.868 177.584 0.010 0.000 1.181 37 A CA 2.028 54.062 52.037 -0.006 0.000 0.627 37 A CB -1.288 17.694 19.000 -0.029 0.000 0.818 37 A HN 0.863 nan 8.150 nan 0.000 0.445 38 Q N 0.113 119.920 119.800 0.012 0.000 2.050 38 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 38 Q C 1.847 177.873 176.000 0.044 0.000 0.980 38 Q CA 2.214 58.031 55.803 0.024 0.000 0.840 38 Q CB -0.380 28.367 28.738 0.017 0.000 0.898 38 Q HN 0.769 nan 8.270 nan 0.000 0.424 39 E N -0.367 119.856 120.200 0.038 0.000 2.160 39 E HA -0.235 4.115 4.350 0.000 0.000 0.195 39 E C 2.126 178.779 176.600 0.088 0.000 0.991 39 E CA 1.200 57.626 56.400 0.044 0.000 0.810 39 E CB -0.054 29.655 29.700 0.015 0.000 0.742 39 E HN 0.511 nan 8.360 nan 0.000 0.466 40 Q N 0.447 120.315 119.800 0.114 0.000 2.020 40 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 40 Q C 2.427 178.600 176.000 0.287 0.000 0.974 40 Q CA 0.847 56.810 55.803 0.266 0.000 0.829 40 Q CB -0.066 28.821 28.738 0.248 0.000 0.894 40 Q HN 0.279 nan 8.270 nan 0.000 0.433 41 L N 1.094 122.395 121.223 0.129 0.000 2.079 41 L HA -0.222 4.118 4.340 0.000 0.000 0.210 41 L C 1.518 178.472 176.870 0.141 0.000 1.081 41 L CA 0.867 55.764 54.840 0.095 0.000 0.752 41 L CB -0.319 41.764 42.059 0.040 0.000 0.896 41 L HN 0.220 nan 8.230 nan 0.000 0.433 42 D N -0.997 119.483 120.400 0.133 0.000 2.371 42 D HA -0.061 4.579 4.640 0.000 0.000 0.221 42 D C 1.707 178.108 176.300 0.169 0.000 0.986 42 D CA 0.697 54.772 54.000 0.125 0.000 0.899 42 D CB 0.260 41.113 40.800 0.087 0.000 0.902 42 D HN 0.195 nan 8.370 nan 0.000 0.530 43 S N -0.205 115.647 115.700 0.252 0.000 2.554 43 S HA 0.238 4.708 4.470 0.000 0.000 0.226 43 S C 0.823 175.699 174.600 0.460 0.000 0.980 43 S CA -0.302 58.100 58.200 0.338 0.000 0.939 43 S CB 1.070 64.487 63.200 0.362 0.000 0.832 43 S HN 0.136 nan 8.310 nan 0.000 0.486 44 I N 1.881 122.659 120.570 0.347 0.000 2.460 44 I HA 0.375 4.545 4.170 0.000 0.000 0.298 44 I C -0.207 176.081 176.117 0.284 0.000 0.989 44 I CA -0.491 60.995 61.300 0.310 0.000 1.173 44 I CB 1.775 39.896 38.000 0.202 0.000 1.338 44 I HN 0.024 nan 8.210 nan 0.000 0.456 45 E N 4.597 124.995 120.200 0.330 0.000 2.222 45 E HA 0.548 4.898 4.350 0.000 0.000 0.267 45 E C -1.279 175.592 176.600 0.453 0.000 0.884 45 E CA -0.776 55.841 56.400 0.362 0.000 0.764 45 E CB 2.954 32.890 29.700 0.393 0.000 1.169 45 E HN 0.398 nan 8.360 nan 0.000 0.413 46 V N -1.067 119.040 119.914 0.321 0.000 2.815 46 V HA 0.520 4.640 4.120 0.000 0.000 0.314 46 V C -0.299 175.777 176.094 -0.029 0.000 1.064 46 V CA -1.086 61.321 62.300 0.178 0.000 0.952 46 V CB 1.615 33.485 31.823 0.078 0.000 1.020 46 V HN 0.872 nan 8.190 nan 0.000 0.439 47 C N 5.023 124.110 119.300 -0.356 0.000 2.325 47 C HA 0.742 5.202 4.460 0.000 0.000 0.347 47 C C -0.097 174.804 174.990 -0.149 0.000 1.263 47 C CA -0.296 58.278 59.018 -0.740 0.000 1.806 47 C CB -1.654 25.343 27.740 -1.237 0.000 2.405 47 C HN 0.804 nan 8.230 nan 0.000 0.537 48 I N 6.886 127.355 120.570 -0.170 0.000 2.545 48 I HA 0.511 4.681 4.170 0.000 0.000 0.292 48 I C -0.084 176.062 176.117 0.048 0.000 1.040 48 I CA -0.561 60.710 61.300 -0.048 0.000 1.068 48 I CB 1.943 39.882 38.000 -0.102 0.000 1.251 48 I HN 0.555 nan 8.210 nan 0.000 0.424 49 V N 2.159 122.096 119.914 0.038 0.000 2.769 49 V HA 0.544 4.664 4.120 0.000 0.000 0.312 49 V C -0.667 175.339 176.094 -0.147 0.000 1.058 49 V CA -0.523 61.768 62.300 -0.014 0.000 0.952 49 V CB 1.845 33.645 31.823 -0.039 0.000 1.019 49 V HN 0.792 nan 8.190 nan 0.000 0.445 50 H N 3.609 122.389 119.070 -0.484 0.000 2.481 50 H HA 0.530 5.086 4.556 -0.000 0.000 0.333 50 H C -0.725 174.329 175.328 -0.457 0.000 1.066 50 H CA -0.741 54.798 56.048 -0.849 0.000 1.209 50 H CB 1.445 30.281 29.762 -1.544 0.000 1.445 50 H HN 0.746 nan 8.280 nan 0.000 0.488 51 R N 6.489 126.486 120.500 -0.839 0.000 2.215 51 R HA 0.165 4.505 4.340 0.000 0.000 0.336 51 R C -1.757 174.136 176.300 -0.679 0.000 0.996 51 R CA -1.778 54.002 56.100 -0.533 0.000 0.847 51 R CB 1.468 31.610 30.300 -0.265 0.000 1.127 51 R HN 0.557 nan 8.270 nan 0.000 0.465 52 P HA -0.208 nan 4.420 nan 0.000 0.220 52 P C 0.880 178.033 177.300 -0.245 0.000 1.148 52 P CA 1.101 64.052 63.100 -0.247 0.000 0.803 52 P CB 0.474 32.109 31.700 -0.108 0.000 0.782 53 K N 0.504 120.705 120.400 -0.333 0.000 2.020 53 K HA -0.175 4.145 4.320 0.000 0.000 0.212 53 K C 1.424 177.715 176.600 -0.516 0.000 1.050 53 K CA 1.813 57.807 56.287 -0.487 0.000 0.929 53 K CB -1.030 31.031 32.500 -0.731 0.000 0.714 53 K HN 0.169 nan 8.250 nan 0.000 0.443 54 Y N -0.179 120.047 120.300 -0.124 0.000 2.481 54 Y HA 0.237 4.787 4.550 0.000 0.000 0.247 54 Y C -0.201 175.644 175.900 -0.093 0.000 1.151 54 Y CA -0.342 57.711 58.100 -0.077 0.000 1.238 54 Y CB 0.112 38.550 38.460 -0.036 0.000 1.179 54 Y HN 0.167 nan 8.280 nan 0.000 0.524 55 D N 2.158 122.504 120.400 -0.090 0.000 2.686 55 D HA -0.178 4.462 4.640 0.000 0.000 0.235 55 D C -0.928 175.376 176.300 0.008 0.000 1.160 55 D CA 1.249 55.222 54.000 -0.044 0.000 0.645 55 D CB -0.745 40.127 40.800 0.121 0.000 1.039 55 D HN 0.589 nan 8.370 nan 0.000 0.423 56 D N -1.166 119.099 120.400 -0.224 0.000 2.477 56 D HA 0.572 5.212 4.640 0.000 0.000 0.234 56 D C -0.571 175.603 176.300 -0.209 0.000 1.048 56 D CA -0.793 53.194 54.000 -0.021 0.000 0.959 56 D CB 0.276 41.159 40.800 0.137 0.000 1.408 56 D HN 0.126 nan 8.370 nan 0.000 0.496 57 W N 0.708 122.037 121.300 0.048 0.000 2.532 57 W HA 0.516 5.176 4.660 -0.000 0.000 0.321 57 W C 0.251 176.702 176.519 -0.115 0.000 1.037 57 W CA -0.285 57.052 57.345 -0.013 0.000 1.220 57 W CB 1.814 31.253 29.460 -0.035 0.000 1.361 57 W HN 0.609 nan 8.180 nan 0.000 0.468 58 S N 0.808 116.502 115.700 -0.010 0.000 2.752 58 S HA 0.592 5.062 4.470 0.000 0.000 0.284 58 S C -1.428 173.051 174.600 -0.202 0.000 1.189 58 S CA -1.264 56.826 58.200 -0.183 0.000 0.835 58 S CB 0.919 64.079 63.200 -0.067 0.000 1.192 58 S HN 0.421 nan 8.310 nan 0.000 0.506 59 W N 2.337 123.644 121.300 0.012 0.000 2.261 59 W HA 0.452 5.113 4.660 0.000 0.000 0.323 59 W C -2.226 174.330 176.519 0.062 0.000 1.243 59 W CA -1.979 55.373 57.345 0.012 0.000 1.210 59 W CB 0.648 30.112 29.460 0.006 0.000 1.149 59 W HN 0.463 nan 8.180 nan 0.000 0.562 60 P HA 0.116 nan 4.420 nan 0.000 0.271 60 P C -0.946 176.467 177.300 0.189 0.000 1.216 60 P CA 0.102 63.301 63.100 0.164 0.000 0.771 60 P CB 1.159 32.913 31.700 0.090 0.000 0.864 61 K N 0.888 121.359 120.400 0.119 0.000 2.711 61 K HA 0.831 5.151 4.320 0.000 0.000 0.294 61 K C -1.176 175.446 176.600 0.036 0.000 1.037 61 K CA -0.960 55.370 56.287 0.071 0.000 0.858 61 K CB 0.593 33.147 32.500 0.090 0.000 1.521 61 K HN 0.607 nan 8.250 nan 0.000 0.386 62 G N 0.180 108.985 108.800 0.009 0.000 2.523 62 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 62 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 62 G C -1.794 173.105 174.900 -0.002 0.000 1.450 62 G CA -1.067 44.038 45.100 0.010 0.000 0.790 62 G HN 0.807 nan 8.290 nan 0.000 0.496 63 K N 0.105 120.506 120.400 0.002 0.000 2.295 63 K HA 0.493 4.813 4.320 0.000 0.000 0.270 63 K C -0.462 176.122 176.600 -0.026 0.000 1.011 63 K CA -0.599 55.683 56.287 -0.008 0.000 0.953 63 K CB 1.112 33.614 32.500 0.003 0.000 0.956 63 K HN 0.133 nan 8.250 nan 0.000 0.477 64 L N 2.461 123.646 121.223 -0.063 0.000 2.461 64 L HA 0.075 4.415 4.340 0.000 0.000 0.272 64 L C 0.799 177.640 176.870 -0.048 0.000 1.197 64 L CA 0.584 55.372 54.840 -0.086 0.000 0.836 64 L CB 0.168 42.114 42.059 -0.190 0.000 1.105 64 L HN 0.695 nan 8.230 nan 0.000 0.477 65 E N 0.440 120.621 120.200 -0.032 0.000 2.342 65 E HA 0.130 4.480 4.350 0.000 0.000 0.257 65 E C -0.428 176.152 176.600 -0.034 0.000 1.150 65 E CA -0.834 55.554 56.400 -0.020 0.000 0.926 65 E CB 0.518 30.214 29.700 -0.007 0.000 1.074 65 E HN 0.396 nan 8.360 nan 0.000 0.449 66 Q N 2.481 122.265 119.800 -0.025 0.000 2.315 66 Q HA -0.120 4.220 4.340 0.000 0.000 0.289 66 Q C -0.202 175.774 176.000 -0.040 0.000 1.044 66 Q CA 0.541 56.329 55.803 -0.026 0.000 0.920 66 Q CB 0.081 28.809 28.738 -0.017 0.000 1.214 66 Q HN 0.624 nan 8.270 nan 0.000 0.392 67 N N 2.062 120.740 118.700 -0.037 0.000 2.701 67 N HA -0.317 4.423 4.740 0.000 0.000 0.250 67 N C -0.984 174.482 175.510 -0.073 0.000 1.046 67 N CA 1.322 54.347 53.050 -0.043 0.000 0.733 67 N CB -1.031 37.435 38.487 -0.035 0.000 0.973 67 N HN 0.798 nan 8.380 nan 0.000 0.541 68 E N 0.254 120.406 120.200 -0.081 0.000 2.207 68 E HA 0.361 4.711 4.350 0.000 0.000 0.270 68 E C 0.129 176.685 176.600 -0.074 0.000 0.927 68 E CA -0.362 55.971 56.400 -0.110 0.000 0.799 68 E CB 1.274 30.924 29.700 -0.083 0.000 1.172 68 E HN 0.360 nan 8.360 nan 0.000 0.404 69 T N 0.751 115.280 114.554 -0.042 0.000 2.816 69 T HA 0.150 4.500 4.350 0.000 0.000 0.282 69 T C 0.853 175.587 174.700 0.056 0.000 0.993 69 T CA -0.166 61.963 62.100 0.048 0.000 0.994 69 T CB 0.740 69.660 68.868 0.087 0.000 1.025 69 T HN 0.552 nan 8.240 nan 0.000 0.529 70 H N 0.241 119.385 119.070 0.123 0.000 2.389 70 H HA 0.035 4.591 4.556 0.000 0.000 0.299 70 H C 2.583 177.932 175.328 0.035 0.000 1.081 70 H CA 2.081 58.235 56.048 0.176 0.000 1.345 70 H CB -0.097 29.872 29.762 0.344 0.000 1.393 70 H HN 0.716 nan 8.280 nan 0.000 0.520 71 R N -0.245 120.265 120.500 0.018 0.000 2.081 71 R HA -0.175 4.165 4.340 0.000 0.000 0.235 71 R C 1.795 177.880 176.300 -0.359 0.000 1.131 71 R CA 2.002 57.740 56.100 -0.604 0.000 0.960 71 R CB -0.629 29.421 30.300 -0.416 0.000 0.856 71 R HN 0.413 nan 8.270 nan 0.000 0.436 72 H N 0.619 119.571 119.070 -0.196 0.000 2.357 72 H HA 0.117 4.673 4.556 0.000 0.000 0.301 72 H C 2.132 177.426 175.328 -0.057 0.000 1.082 72 H CA 1.998 57.963 56.048 -0.139 0.000 1.342 72 H CB -0.086 29.524 29.762 -0.253 0.000 1.389 72 H HN 0.402 nan 8.280 nan 0.000 0.511 73 A N 0.700 123.527 122.820 0.011 0.000 1.933 73 A HA -0.111 4.209 4.320 0.000 0.000 0.218 73 A C 2.550 180.107 177.584 -0.044 0.000 1.175 73 A CA 1.640 53.672 52.037 -0.009 0.000 0.628 73 A CB -1.259 17.725 19.000 -0.026 0.000 0.814 73 A HN 0.603 nan 8.150 nan 0.000 0.444 74 A N -0.584 122.180 122.820 -0.093 0.000 1.877 74 A HA -0.001 4.319 4.320 0.000 0.000 0.216 74 A C 2.230 179.730 177.584 -0.140 0.000 1.186 74 A CA 1.800 53.775 52.037 -0.103 0.000 0.620 74 A CB -0.941 17.948 19.000 -0.185 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N 0.083 119.872 119.914 -0.209 0.000 2.343 75 V HA -0.243 3.877 4.120 0.000 0.000 0.247 75 V C 2.658 178.628 176.094 -0.206 0.000 1.051 75 V CA 2.273 64.418 62.300 -0.258 0.000 1.036 75 V CB -0.825 30.775 31.823 -0.372 0.000 0.654 75 V HN 0.676 nan 8.190 nan 0.000 0.451 76 R N -0.015 120.463 120.500 -0.037 0.000 2.073 76 R HA -0.164 4.176 4.340 0.000 0.000 0.234 76 R C 2.336 178.619 176.300 -0.029 0.000 1.134 76 R CA 1.624 57.732 56.100 0.014 0.000 0.952 76 R CB -0.189 30.159 30.300 0.080 0.000 0.850 76 R HN 0.449 nan 8.270 nan 0.000 0.433 77 E N 0.631 120.817 120.200 -0.024 0.000 2.110 77 E HA -0.181 4.169 4.350 0.000 0.000 0.193 77 E C 2.060 178.650 176.600 -0.017 0.000 0.988 77 E CA 1.154 57.547 56.400 -0.011 0.000 0.804 77 E CB -0.146 29.553 29.700 -0.001 0.000 0.745 77 E HN 0.487 nan 8.360 nan 0.000 0.458 78 I N 0.502 121.048 120.570 -0.038 0.000 2.252 78 I HA -0.169 4.001 4.170 0.000 0.000 0.245 78 I C 2.465 178.553 176.117 -0.048 0.000 1.102 78 I CA 1.226 62.504 61.300 -0.036 0.000 1.385 78 I CB -0.464 37.503 38.000 -0.055 0.000 1.064 78 I HN 0.105 nan 8.210 nan 0.000 0.414 79 G N 0.278 109.026 108.800 -0.086 0.000 2.402 79 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 79 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 79 G C 1.511 176.385 174.900 -0.043 0.000 1.162 79 G CA 0.509 45.557 45.100 -0.087 0.000 0.777 79 G HN 0.389 nan 8.290 nan 0.000 0.539 80 E N 0.419 120.602 120.200 -0.029 0.000 2.051 80 E HA -0.114 4.236 4.350 0.000 0.000 0.192 80 E C 2.451 179.054 176.600 0.004 0.000 0.991 80 E CA 1.240 57.640 56.400 0.000 0.000 0.799 80 E CB -0.079 29.630 29.700 0.016 0.000 0.748 80 E HN 0.576 nan 8.360 nan 0.000 0.449 81 E N -0.344 119.855 120.200 -0.000 0.000 2.230 81 E HA -0.069 4.281 4.350 0.000 0.000 0.192 81 E C 2.021 178.621 176.600 -0.000 0.000 0.987 81 E CA 1.424 57.824 56.400 -0.001 0.000 0.841 81 E CB 0.184 29.885 29.700 0.001 0.000 0.783 81 E HN 0.284 nan 8.360 nan 0.000 0.481 82 T N -3.394 111.161 114.554 0.002 0.000 3.014 82 T HA 0.278 4.628 4.350 0.000 0.000 0.250 82 T C 1.629 176.357 174.700 0.048 0.000 1.060 82 T CA 0.524 62.633 62.100 0.015 0.000 1.040 82 T CB 0.757 69.624 68.868 -0.001 0.000 0.971 82 T HN 0.240 nan 8.240 nan 0.000 0.497 83 G N 0.926 109.742 108.800 0.026 0.000 2.184 83 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 83 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 83 G C 0.179 175.094 174.900 0.025 0.000 0.975 83 G CA 0.203 45.319 45.100 0.026 0.000 0.642 83 G HN 0.736 nan 8.290 nan 0.000 0.536 84 S N 2.835 118.556 115.700 0.036 0.000 2.429 84 S HA 0.605 5.075 4.470 0.000 0.000 0.302 84 S C -1.979 172.596 174.600 -0.043 0.000 1.115 84 S CA -0.828 57.391 58.200 0.032 0.000 1.095 84 S CB 2.438 65.716 63.200 0.130 0.000 0.987 84 S HN 0.353 nan 8.310 nan 0.000 0.474 85 P HA 0.321 nan 4.420 nan 0.000 0.280 85 P C -0.625 176.585 177.300 -0.150 0.000 1.244 85 P CA -0.347 62.656 63.100 -0.162 0.000 0.784 85 P CB 0.979 32.582 31.700 -0.162 0.000 0.913 86 V N 0.179 119.970 119.914 -0.205 0.000 3.158 86 V HA 0.762 4.882 4.120 0.000 0.000 0.311 86 V C -0.666 175.308 176.094 -0.200 0.000 1.181 86 V CA -1.288 60.913 62.300 -0.165 0.000 1.054 86 V CB 2.210 33.956 31.823 -0.128 0.000 1.085 86 V HN 0.612 nan 8.190 nan 0.000 0.446 87 K N 1.662 121.982 120.400 -0.133 0.000 2.345 87 K HA 0.715 5.035 4.320 0.000 0.000 0.255 87 K C -1.090 175.479 176.600 -0.051 0.000 0.934 87 K CA -0.797 55.430 56.287 -0.100 0.000 0.801 87 K CB 2.233 34.737 32.500 0.008 0.000 1.137 87 K HN 0.723 nan 8.250 nan 0.000 0.424 88 L N 2.483 123.617 121.223 -0.149 0.000 2.456 88 L HA 0.245 4.585 4.340 0.000 0.000 0.272 88 L C 0.889 177.954 176.870 0.325 0.000 1.189 88 L CA 0.030 54.840 54.840 -0.049 0.000 0.846 88 L CB 0.648 42.444 42.059 -0.439 0.000 1.111 88 L HN 1.014 nan 8.230 nan 0.000 0.475 89 G N 2.347 111.279 108.800 0.220 0.000 3.008 89 G HA2 0.525 4.485 3.960 0.000 0.000 0.181 89 G HA3 0.525 4.485 3.960 0.000 0.000 0.181 89 G C -2.747 171.816 174.900 -0.561 0.000 1.309 89 G CA -1.084 43.956 45.100 -0.100 0.000 1.009 89 G HN 0.345 nan 8.290 nan 0.000 0.584 90 P HA 0.088 nan 4.420 nan 0.000 0.267 90 P C -0.947 176.335 177.300 -0.030 0.000 1.200 90 P CA 0.019 62.823 63.100 -0.494 0.000 0.772 90 P CB 0.279 31.778 31.700 -0.335 0.000 0.855 91 Y N 2.723 122.956 120.300 -0.112 0.000 2.411 91 Y HA 0.105 4.655 4.550 0.000 0.000 0.333 91 Y C 0.633 176.371 175.900 -0.271 0.000 1.186 91 Y CA 0.344 58.219 58.100 -0.375 0.000 1.381 91 Y CB 0.210 38.422 38.460 -0.413 0.000 1.273 91 Y HN 0.275 nan 8.280 nan 0.000 0.546 92 L N 4.132 124.779 121.223 -0.959 0.000 2.416 92 L HA 0.219 4.559 4.340 0.000 0.000 0.188 92 L C 0.270 176.590 176.870 -0.918 0.000 1.145 92 L CA 0.719 55.148 54.840 -0.686 0.000 0.826 92 L CB -0.092 41.734 42.059 -0.389 0.000 1.064 92 L HN 0.834 nan 8.230 nan 0.000 0.490 93 C N -1.951 116.694 119.300 -1.093 0.000 3.211 93 C HA 0.504 4.964 4.460 0.000 0.000 0.350 93 C C -1.431 173.350 174.990 -0.348 0.000 1.413 93 C CA -1.059 57.562 59.018 -0.661 0.000 1.203 93 C CB 1.148 28.718 27.740 -0.283 0.000 1.506 93 C HN 0.539 nan 8.230 nan 0.000 0.448 94 E N 0.657 120.800 120.200 -0.094 0.000 2.288 94 E HA 0.805 5.155 4.350 0.000 0.000 0.268 94 E C -1.574 175.011 176.600 -0.024 0.000 0.885 94 E CA -0.788 55.569 56.400 -0.073 0.000 0.767 94 E CB 2.241 31.865 29.700 -0.126 0.000 1.220 94 E HN 0.686 nan 8.360 nan 0.000 0.427 95 V N 1.523 121.427 119.914 -0.016 0.000 2.588 95 V HA 0.298 4.418 4.120 0.000 0.000 0.304 95 V C -0.203 175.935 176.094 0.074 0.000 1.042 95 V CA -0.869 61.464 62.300 0.056 0.000 0.877 95 V CB 1.529 33.428 31.823 0.126 0.000 0.996 95 V HN 0.808 nan 8.190 nan 0.000 0.425 119 T N 5.497 119.957 114.554 -0.157 0.000 2.848 119 T HA 0.491 4.841 4.350 0.000 0.000 0.285 119 T C -0.676 173.851 174.700 -0.288 0.000 0.995 119 T CA -0.697 61.300 62.100 -0.172 0.000 0.970 119 T CB 1.294 70.079 68.868 -0.139 0.000 0.976 119 T HN 0.212 nan 8.240 nan 0.000 0.441 120 L N 3.178 124.254 121.223 -0.245 0.000 2.309 120 L HA 0.570 4.910 4.340 0.000 0.000 0.282 120 L C -0.967 175.715 176.870 -0.313 0.000 1.036 120 L CA -0.507 54.211 54.840 -0.204 0.000 0.806 120 L CB 0.632 42.633 42.059 -0.097 0.000 1.220 120 L HN 0.612 nan 8.230 nan 0.000 0.429 121 Y N 1.645 121.829 120.300 -0.193 0.000 2.446 121 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 121 Y C -0.280 175.458 175.900 -0.271 0.000 0.984 121 Y CA -0.470 57.558 58.100 -0.119 0.000 1.058 121 Y CB 1.869 40.205 38.460 -0.206 0.000 1.220 121 Y HN 0.449 nan 8.280 nan 0.000 0.455 125 Q N 0.439 120.149 119.800 -0.151 0.000 2.365 125 Q HA 0.557 4.897 4.340 0.000 0.000 0.269 125 Q C -2.723 173.162 176.000 -0.191 0.000 1.061 125 Q CA -1.920 53.676 55.803 -0.344 0.000 0.816 125 Q CB 2.550 31.045 28.738 -0.405 0.000 1.325 125 Q HN 0.470 nan 8.270 nan 0.000 0.446 126 P HA 0.095 nan 4.420 nan 0.000 0.275 126 P C -0.836 176.396 177.300 -0.113 0.000 1.227 126 P CA 0.007 63.047 63.100 -0.100 0.000 0.781 126 P CB 0.451 32.108 31.700 -0.071 0.000 0.906 127 I N -1.150 119.365 120.570 -0.092 0.000 2.863 127 I HA 0.620 4.790 4.170 0.000 0.000 0.311 127 I C 0.200 176.279 176.117 -0.064 0.000 1.026 127 I CA -1.162 60.092 61.300 -0.077 0.000 1.077 127 I CB 1.969 39.923 38.000 -0.076 0.000 1.262 127 I HN 0.243 nan 8.210 nan 0.000 0.461 128 S N 2.769 118.441 115.700 -0.047 0.000 2.584 128 S HA 0.333 4.803 4.470 0.000 0.000 0.270 128 S C 1.173 175.753 174.600 -0.032 0.000 1.346 128 S CA -0.082 58.096 58.200 -0.036 0.000 1.018 128 S CB 1.414 64.602 63.200 -0.020 0.000 0.899 128 S HN 0.976 nan 8.310 nan 0.000 0.542 129 A N 1.122 123.923 122.820 -0.031 0.000 1.933 129 A HA -0.095 4.225 4.320 0.000 0.000 0.218 129 A C 1.841 179.409 177.584 -0.027 0.000 1.175 129 A CA 1.853 53.869 52.037 -0.035 0.000 0.628 129 A CB -1.200 17.781 19.000 -0.032 0.000 0.814 129 A HN 0.972 nan 8.150 nan 0.000 0.444 130 D N -0.041 120.356 120.400 -0.005 0.000 2.097 130 D HA -0.149 4.491 4.640 0.000 0.000 0.195 130 D C 1.296 177.656 176.300 0.100 0.000 0.989 130 D CA 1.575 55.588 54.000 0.023 0.000 0.827 130 D CB -0.252 40.581 40.800 0.055 0.000 0.966 130 D HN 0.338 nan 8.370 nan 0.000 0.456 131 D N -0.346 120.108 120.400 0.090 0.000 2.123 131 D HA -0.091 4.549 4.640 0.000 0.000 0.196 131 D C 1.948 178.280 176.300 0.054 0.000 0.992 131 D CA 1.532 55.591 54.000 0.097 0.000 0.833 131 D CB -0.529 40.279 40.800 0.015 0.000 0.954 131 D HN 0.299 nan 8.370 nan 0.000 0.455 132 A N 0.741 123.552 122.820 -0.015 0.000 1.933 132 A HA -0.218 4.102 4.320 0.000 0.000 0.218 132 A C 2.037 179.588 177.584 -0.054 0.000 1.175 132 A CA 1.572 53.570 52.037 -0.065 0.000 0.628 132 A CB -0.541 18.404 19.000 -0.092 0.000 0.814 132 A HN 0.232 nan 8.150 nan 0.000 0.444 133 E N -0.978 119.185 120.200 -0.062 0.000 2.110 133 E HA -0.187 4.163 4.350 0.000 0.000 0.193 133 E C 1.750 178.268 176.600 -0.137 0.000 0.988 133 E CA 1.091 57.421 56.400 -0.118 0.000 0.804 133 E CB -0.290 29.306 29.700 -0.173 0.000 0.745 133 E HN 0.692 nan 8.360 nan 0.000 0.458 134 H N -0.204 118.831 119.070 -0.058 0.000 2.545 134 H HA -0.017 4.539 4.556 0.000 0.000 0.282 134 H C 1.546 176.841 175.328 -0.054 0.000 1.020 134 H CA 0.842 56.854 56.048 -0.060 0.000 1.243 134 H CB 0.280 30.013 29.762 -0.048 0.000 1.377 134 H HN 0.176 nan 8.280 nan 0.000 0.581 135 L N 0.038 121.293 121.223 0.052 0.000 2.693 135 L HA 0.076 4.416 4.340 0.000 0.000 0.235 135 L C 2.003 178.901 176.870 0.046 0.000 1.127 135 L CA -0.078 54.788 54.840 0.044 0.000 0.914 135 L CB 0.185 42.256 42.059 0.020 0.000 1.193 135 L HN 0.085 nan 8.230 nan 0.000 0.502 136 L N 0.290 121.513 121.223 -0.000 0.000 1.978 136 L HA -0.294 4.046 4.340 0.000 0.000 0.218 136 L C 2.082 178.967 176.870 0.024 0.000 1.075 136 L CA 1.631 56.473 54.840 0.004 0.000 0.767 136 L CB -0.473 41.562 42.059 -0.040 0.000 0.890 136 L HN 0.375 nan 8.230 nan 0.000 0.434 137 D N -0.505 119.886 120.400 -0.016 0.000 2.162 137 D HA -0.062 4.578 4.640 0.000 0.000 0.203 137 D C 2.202 178.495 176.300 -0.013 0.000 0.967 137 D CA 1.329 55.317 54.000 -0.020 0.000 0.840 137 D CB 0.029 40.787 40.800 -0.070 0.000 0.972 137 D HN 0.337 nan 8.370 nan 0.000 0.482 138 A N 0.392 123.214 122.820 0.004 0.000 1.898 138 A HA -0.143 4.177 4.320 0.000 0.000 0.216 138 A C 2.006 179.620 177.584 0.050 0.000 1.181 138 A CA 0.940 52.979 52.037 0.004 0.000 0.620 138 A CB -0.754 18.268 19.000 0.037 0.000 0.819 138 A HN 0.238 nan 8.150 nan 0.000 0.442 139 F N -0.654 119.286 119.950 -0.017 0.000 2.317 139 F HA 0.387 4.914 4.527 -0.000 0.000 0.293 139 F C 1.199 177.061 175.800 0.103 0.000 1.085 139 F CA 1.328 59.360 58.000 0.054 0.000 1.390 139 F CB 0.159 39.139 39.000 -0.033 0.000 1.077 139 F HN 0.564 nan 8.300 nan 0.000 0.517 140 G N 0.366 109.264 108.800 0.164 0.000 2.525 140 G HA2 -0.035 3.925 3.960 0.000 0.000 0.685 140 G HA3 -0.035 3.925 3.960 0.000 0.000 0.685 140 G C -2.913 172.066 174.900 0.132 0.000 1.290 140 G CA -0.697 44.442 45.100 0.064 0.000 0.915 140 G HN 0.193 nan 8.290 nan 0.000 0.548 141 P HA 0.554 nan 4.420 nan 0.000 0.275 141 P C -0.596 176.598 177.300 -0.177 0.000 1.228 141 P CA -0.226 62.816 63.100 -0.096 0.000 0.786 141 P CB 1.672 33.284 31.700 -0.145 0.000 0.927 142 V N 3.589 123.337 119.914 -0.277 0.000 2.524 142 V HA 0.238 4.358 4.120 0.000 0.000 0.297 142 V C -0.140 175.765 176.094 -0.314 0.000 1.035 142 V CA -0.616 61.543 62.300 -0.234 0.000 0.867 142 V CB 1.281 33.045 31.823 -0.099 0.000 1.004 142 V HN 0.616 nan 8.190 nan 0.000 0.426 143 H N 4.085 123.169 119.070 0.023 0.000 2.473 143 H HA 0.501 5.057 4.556 0.000 0.000 0.327 143 H C 0.079 175.409 175.328 0.002 0.000 1.105 143 H CA -0.810 55.244 56.048 0.010 0.000 1.280 143 H CB 1.384 31.152 29.762 0.010 0.000 1.450 143 H HN 0.394 nan 8.280 nan 0.000 0.492 144 R N 1.305 121.874 120.500 0.115 0.000 2.522 144 R HA 0.179 4.519 4.340 0.000 0.000 0.284 144 R C 0.317 176.650 176.300 0.055 0.000 1.032 144 R CA -0.289 55.846 56.100 0.059 0.000 1.049 144 R CB 0.219 30.544 30.300 0.042 0.000 0.956 144 R HN 0.713 nan 8.270 nan 0.000 0.422 145 A N 2.789 125.629 122.820 0.033 0.000 2.466 145 A HA 0.081 4.401 4.320 0.000 0.000 0.238 145 A C -0.008 177.580 177.584 0.006 0.000 1.074 145 A CA -0.364 51.684 52.037 0.018 0.000 0.774 145 A CB 0.054 19.056 19.000 0.004 0.000 1.015 145 A HN 0.732 nan 8.150 nan 0.000 0.498 146 D N 0.135 120.532 120.400 -0.005 0.000 2.312 146 D HA 0.245 4.885 4.640 0.000 0.000 0.248 146 D C 0.693 176.980 176.300 -0.022 0.000 1.086 146 D CA -0.341 53.651 54.000 -0.013 0.000 0.948 146 D CB 1.077 41.866 40.800 -0.019 0.000 1.162 146 D HN 0.209 nan 8.370 nan 0.000 0.446 147 V N 1.794 121.696 119.914 -0.020 0.000 2.794 147 V HA -0.098 4.022 4.120 0.000 0.000 0.260 147 V C 1.830 177.900 176.094 -0.040 0.000 1.103 147 V CA 2.445 64.730 62.300 -0.024 0.000 1.125 147 V CB -0.842 30.971 31.823 -0.016 0.000 0.702 147 V HN 0.806 nan 8.190 nan 0.000 0.494 148 G N -1.586 107.187 108.800 -0.045 0.000 2.813 148 G HA2 -0.089 3.871 3.960 0.000 0.000 0.209 148 G HA3 -0.089 3.871 3.960 0.000 0.000 0.209 148 G C 1.346 176.195 174.900 -0.085 0.000 1.150 148 G CA 0.618 45.680 45.100 -0.064 0.000 0.785 148 G HN 0.607 nan 8.290 nan 0.000 0.535 149 E N -1.038 119.119 120.200 -0.073 0.000 2.228 149 E HA 0.213 4.563 4.350 0.000 0.000 0.197 149 E C -0.405 176.137 176.600 -0.097 0.000 0.909 149 E CA 0.026 56.378 56.400 -0.080 0.000 0.911 149 E CB 0.383 30.055 29.700 -0.048 0.000 0.887 149 E HN 0.236 nan 8.360 nan 0.000 0.481 150 I N 1.997 122.521 120.570 -0.077 0.000 2.569 150 I HA 0.140 4.310 4.170 0.000 0.000 0.290 150 I C -0.613 175.471 176.117 -0.055 0.000 1.088 150 I CA -0.572 60.678 61.300 -0.084 0.000 1.047 150 I CB 2.019 39.986 38.000 -0.055 0.000 1.237 150 I HN 0.020 nan 8.210 nan 0.000 0.421 151 N N 2.789 121.461 118.700 -0.046 0.000 2.305 151 N HA 0.294 5.034 4.740 0.000 0.000 0.248 151 N C -0.879 174.628 175.510 -0.004 0.000 1.290 151 N CA -0.245 52.800 53.050 -0.008 0.000 0.873 151 N CB 0.756 39.249 38.487 0.010 0.000 1.261 151 N HN 0.488 nan 8.380 nan 0.000 0.504 152 D N 0.301 120.688 120.400 -0.023 0.000 2.734 152 D HA 0.398 5.039 4.640 0.000 0.000 0.224 152 D C -1.478 174.841 176.300 0.032 0.000 1.222 152 D CA -0.267 53.736 54.000 0.005 0.000 0.761 152 D CB 1.796 42.572 40.800 -0.040 0.000 1.569 152 D HN 0.086 nan 8.370 nan 0.000 0.477 153 I N 2.148 122.781 120.570 0.104 0.000 2.512 153 I HA 0.491 4.661 4.170 0.000 0.000 0.287 153 I C -0.142 176.055 176.117 0.134 0.000 1.069 153 I CA -1.023 60.328 61.300 0.086 0.000 1.056 153 I CB 1.988 40.029 38.000 0.068 0.000 1.229 153 I HN 0.176 nan 8.210 nan 0.000 0.429 154 V N 1.343 121.304 119.914 0.078 0.000 3.001 154 V HA 0.654 4.774 4.120 0.000 0.000 0.314 154 V C -1.866 174.156 176.094 -0.119 0.000 1.099 154 V CA -0.769 61.583 62.300 0.088 0.000 0.989 154 V CB 2.117 34.014 31.823 0.123 0.000 1.040 154 V HN 0.719 nan 8.190 nan 0.000 0.434 155 W N 2.860 124.207 121.300 0.078 0.000 2.424 155 W HA 0.775 5.435 4.660 0.000 0.000 0.318 155 W C -0.311 176.240 176.519 0.054 0.000 1.016 155 W CA -0.549 56.841 57.345 0.075 0.000 1.268 155 W CB 2.008 31.508 29.460 0.067 0.000 1.297 155 W HN 0.817 nan 8.180 nan 0.000 0.428 156 V N 0.444 120.480 119.914 0.204 0.000 3.126 156 V HA 0.778 4.898 4.120 0.000 0.000 0.314 156 V C 0.318 176.500 176.094 0.146 0.000 1.138 156 V CA -1.246 61.132 62.300 0.129 0.000 1.034 156 V CB 1.175 33.011 31.823 0.023 0.000 1.075 156 V HN 0.451 nan 8.190 nan 0.000 0.442 157 S N 0.534 116.302 115.700 0.113 0.000 2.596 157 S HA 0.270 4.740 4.470 0.000 0.000 0.260 157 S C 1.051 175.715 174.600 0.107 0.000 1.336 157 S CA 0.189 58.462 58.200 0.121 0.000 0.993 157 S CB 1.150 64.407 63.200 0.094 0.000 0.923 157 S HN 1.077 nan 8.310 nan 0.000 0.567 158 V N 1.880 121.868 119.914 0.124 0.000 2.407 158 V HA -0.158 3.962 4.120 0.000 0.000 0.248 158 V C 2.893 179.035 176.094 0.080 0.000 1.055 158 V CA 1.940 64.314 62.300 0.123 0.000 1.049 158 V CB -1.084 30.831 31.823 0.153 0.000 0.662 158 V HN 0.783 nan 8.190 nan 0.000 0.455 159 R N -0.224 120.312 120.500 0.060 0.000 2.073 159 R HA -0.127 4.213 4.340 0.000 0.000 0.234 159 R C 2.368 178.672 176.300 0.006 0.000 1.134 159 R CA 1.366 57.485 56.100 0.032 0.000 0.952 159 R CB -0.334 29.982 30.300 0.027 0.000 0.850 159 R HN 0.488 nan 8.270 nan 0.000 0.433 160 E N 0.723 120.924 120.200 0.001 0.000 2.106 160 E HA -0.124 4.227 4.350 0.000 0.000 0.192 160 E C 2.002 178.561 176.600 -0.068 0.000 0.984 160 E CA 1.166 57.543 56.400 -0.039 0.000 0.806 160 E CB -0.212 29.465 29.700 -0.038 0.000 0.750 160 E HN 0.313 nan 8.360 nan 0.000 0.458 161 A N 1.523 124.320 122.820 -0.038 0.000 1.940 161 A HA -0.222 4.098 4.320 0.000 0.000 0.219 161 A C 2.213 179.738 177.584 -0.098 0.000 1.176 161 A CA 1.682 53.671 52.037 -0.079 0.000 0.631 161 A CB -0.532 18.483 19.000 0.026 0.000 0.814 161 A HN 0.108 nan 8.150 nan 0.000 0.446 162 R N -0.622 119.856 120.500 -0.036 0.000 2.120 162 R HA -0.126 4.214 4.340 0.000 0.000 0.234 162 R C 1.774 178.035 176.300 -0.066 0.000 1.123 162 R CA 1.399 57.479 56.100 -0.034 0.000 0.975 162 R CB -0.070 30.228 30.300 -0.003 0.000 0.866 162 R HN 0.339 nan 8.270 nan 0.000 0.446 163 K N 0.655 121.008 120.400 -0.078 0.000 2.031 163 K HA -0.100 4.220 4.320 0.000 0.000 0.205 163 K C 2.109 178.629 176.600 -0.133 0.000 1.049 163 K CA 1.396 57.627 56.287 -0.093 0.000 0.939 163 K CB -0.298 32.148 32.500 -0.089 0.000 0.717 163 K HN 0.416 nan 8.250 nan 0.000 0.438 164 I N -1.296 119.165 120.570 -0.183 0.000 3.226 164 I HA 0.049 4.219 4.170 0.000 0.000 0.277 164 I C 0.559 176.563 176.117 -0.188 0.000 1.243 164 I CA -0.017 61.131 61.300 -0.254 0.000 1.459 164 I CB -0.199 37.549 38.000 -0.420 0.000 1.093 164 I HN -0.149 nan 8.210 nan 0.000 0.453 165 L N 2.080 123.192 121.223 -0.186 0.000 2.540 165 L HA 0.010 4.350 4.340 0.000 0.000 0.276 165 L C 1.512 178.332 176.870 -0.084 0.000 1.212 165 L CA -0.004 54.728 54.840 -0.179 0.000 0.893 165 L CB 0.871 42.757 42.059 -0.287 0.000 1.138 165 L HN 0.211 nan 8.230 nan 0.000 0.491 166 S N 0.619 116.316 115.700 -0.005 0.000 2.387 166 S HA -0.053 4.417 4.470 0.000 0.000 0.226 166 S C 0.211 174.633 174.600 -0.296 0.000 1.026 166 S CA 0.877 59.017 58.200 -0.099 0.000 0.972 166 S CB -0.113 63.047 63.200 -0.068 0.000 0.814 166 S HN 0.588 nan 8.310 nan 0.000 0.477 167 H N 0.051 119.077 119.070 -0.074 0.000 2.457 167 H HA 0.379 4.935 4.556 -0.000 0.000 0.335 167 H C 1.205 176.495 175.328 -0.064 0.000 1.115 167 H CA -0.190 55.820 56.048 -0.064 0.000 1.219 167 H CB 1.224 30.949 29.762 -0.060 0.000 1.471 167 H HN 0.090 nan 8.280 nan 0.000 0.491 168 S N 1.036 116.764 115.700 0.047 0.000 2.400 168 S HA -0.214 4.256 4.470 0.000 0.000 0.232 168 S C 1.575 176.193 174.600 0.031 0.000 1.025 168 S CA 1.720 59.931 58.200 0.019 0.000 0.993 168 S CB -0.570 62.636 63.200 0.009 0.000 0.808 168 S HN 0.660 nan 8.310 nan 0.000 0.478 169 T N 2.462 117.048 114.554 0.054 0.000 2.684 169 T HA -0.121 4.229 4.350 0.000 0.000 0.267 169 T C 1.393 176.097 174.700 0.008 0.000 1.036 169 T CA 1.727 63.845 62.100 0.030 0.000 1.148 169 T CB -0.643 68.247 68.868 0.037 0.000 0.863 169 T HN 0.463 nan 8.240 nan 0.000 0.436 170 D N 0.910 121.322 120.400 0.020 0.000 2.178 170 D HA -0.013 4.627 4.640 0.000 0.000 0.202 170 D C 2.153 178.551 176.300 0.163 0.000 0.974 170 D CA 0.842 54.881 54.000 0.065 0.000 0.841 170 D CB -0.124 40.544 40.800 -0.220 0.000 0.953 170 D HN 0.411 nan 8.370 nan 0.000 0.478 171 K N 0.580 121.009 120.400 0.049 0.000 2.097 171 K HA -0.090 4.230 4.320 0.000 0.000 0.205 171 K C 1.506 178.143 176.600 0.062 0.000 1.050 171 K CA 0.795 57.116 56.287 0.056 0.000 0.938 171 K CB 0.131 32.636 32.500 0.008 0.000 0.718 171 K HN 0.096 nan 8.250 nan 0.000 0.442 172 D N 0.475 120.894 120.400 0.031 0.000 2.097 172 D HA -0.112 4.528 4.640 0.000 0.000 0.195 172 D C 1.872 178.166 176.300 -0.010 0.000 0.989 172 D CA 1.372 55.376 54.000 0.006 0.000 0.827 172 D CB -0.373 40.422 40.800 -0.009 0.000 0.966 172 D HN 0.114 nan 8.370 nan 0.000 0.456 173 T N 1.631 116.164 114.554 -0.035 0.000 2.759 173 T HA -0.152 4.198 4.350 0.000 0.000 0.269 173 T C 1.939 176.598 174.700 -0.069 0.000 1.042 173 T CA 0.522 62.545 62.100 -0.130 0.000 1.140 173 T CB -0.301 68.362 68.868 -0.342 0.000 0.864 173 T HN 0.030 nan 8.240 nan 0.000 0.455 174 L N 1.402 122.674 121.223 0.082 0.000 2.083 174 L HA 0.109 4.449 4.340 0.000 0.000 0.209 174 L C 2.538 179.485 176.870 0.128 0.000 1.083 174 L CA 1.730 56.653 54.840 0.139 0.000 0.752 174 L CB -0.925 41.313 42.059 0.298 0.000 0.899 174 L HN 0.208 nan 8.230 nan 0.000 0.433 175 A N -1.242 121.620 122.820 0.070 0.000 1.969 175 A HA -0.104 4.216 4.320 0.000 0.000 0.218 175 A C 2.209 179.796 177.584 0.004 0.000 1.169 175 A CA 1.759 53.818 52.037 0.037 0.000 0.635 175 A CB -0.936 18.072 19.000 0.014 0.000 0.810 175 A HN 0.311 nan 8.150 nan 0.000 0.445 176 V N -1.304 118.600 119.914 -0.017 0.000 2.427 176 V HA -0.201 3.919 4.120 0.000 0.000 0.248 176 V C 2.230 178.284 176.094 -0.066 0.000 1.051 176 V CA 1.865 64.127 62.300 -0.064 0.000 1.048 176 V CB -0.981 30.777 31.823 -0.109 0.000 0.666 176 V HN 0.637 nan 8.190 nan 0.000 0.456 177 F N 0.937 120.774 119.950 -0.189 0.000 2.126 177 F HA -0.188 4.339 4.527 0.000 0.000 0.299 177 F C 2.202 177.885 175.800 -0.195 0.000 1.096 177 F CA 1.803 59.669 58.000 -0.223 0.000 1.255 177 F CB -0.299 38.547 39.000 -0.256 0.000 0.997 177 F HN -0.033 nan 8.300 nan 0.000 0.479 178 V N 0.546 120.424 119.914 -0.060 0.000 2.343 178 V HA -0.299 3.821 4.120 0.000 0.000 0.247 178 V C 2.180 178.154 176.094 -0.200 0.000 1.051 178 V CA 2.156 64.372 62.300 -0.139 0.000 1.036 178 V CB -0.739 31.080 31.823 -0.006 0.000 0.654 178 V HN 0.318 nan 8.190 nan 0.000 0.451 179 D N -0.099 120.212 120.400 -0.149 0.000 2.092 179 D HA -0.167 4.473 4.640 0.000 0.000 0.193 179 D C 2.432 178.619 176.300 -0.189 0.000 0.994 179 D CA 1.150 55.069 54.000 -0.136 0.000 0.828 179 D CB -0.260 40.478 40.800 -0.103 0.000 0.963 179 D HN 0.241 nan 8.370 nan 0.000 0.450 180 R N 0.655 121.001 120.500 -0.258 0.000 2.096 180 R HA -0.102 4.238 4.340 0.000 0.000 0.240 180 R C 2.498 178.591 176.300 -0.344 0.000 1.139 180 R CA 0.468 56.392 56.100 -0.294 0.000 0.952 180 R CB -1.123 28.960 30.300 -0.360 0.000 0.854 180 R HN 0.188 nan 8.270 nan 0.000 0.436 181 V N 1.552 121.167 119.914 -0.499 0.000 2.343 181 V HA -0.257 3.863 4.120 0.000 0.000 0.247 181 V C 2.418 178.368 176.094 -0.239 0.000 1.051 181 V CA 1.771 63.797 62.300 -0.456 0.000 1.036 181 V CB -0.548 30.937 31.823 -0.563 0.000 0.654 181 V HN 0.378 nan 8.190 nan 0.000 0.451 182 Q N -0.200 119.485 119.800 -0.192 0.000 2.226 182 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 182 Q C 1.802 177.749 176.000 -0.088 0.000 0.975 182 Q CA 1.541 57.277 55.803 -0.111 0.000 0.866 182 Q CB -0.147 28.536 28.738 -0.091 0.000 0.915 182 Q HN 0.686 nan 8.270 nan 0.000 0.440 183 E N -0.877 119.260 120.200 -0.106 0.000 2.445 183 E HA 0.088 4.438 4.350 0.000 0.000 0.189 183 E C 0.569 177.133 176.600 -0.059 0.000 1.069 183 E CA 0.274 56.630 56.400 -0.072 0.000 0.871 183 E CB 0.456 30.112 29.700 -0.073 0.000 0.991 183 E HN 0.472 nan 8.360 nan 0.000 0.481 184 G N 0.624 109.381 108.800 -0.073 0.000 2.141 184 G HA2 -0.375 3.585 3.960 0.000 0.000 0.242 184 G HA3 -0.375 3.585 3.960 0.000 0.000 0.242 184 G C 1.062 175.940 174.900 -0.037 0.000 0.982 184 G CA 0.256 45.334 45.100 -0.036 0.000 0.662 184 G HN 0.420 nan 8.290 nan 0.000 0.527 185 A N 0.125 122.875 122.820 -0.117 0.000 1.978 185 A HA 0.353 4.673 4.320 0.000 0.000 0.220 185 A C 2.755 180.279 177.584 -0.099 0.000 1.170 185 A CA 2.419 54.383 52.037 -0.121 0.000 0.636 185 A CB -0.649 18.205 19.000 -0.243 0.000 0.810 185 A HN 1.837 nan 8.150 nan 0.000 0.448 186 A N -0.488 122.196 122.820 -0.226 0.000 2.067 186 A HA -0.009 4.311 4.320 0.000 0.000 0.219 186 A C 2.183 179.940 177.584 0.289 0.000 1.158 186 A CA 2.077 53.977 52.037 -0.229 0.000 0.661 186 A CB -0.875 17.826 19.000 -0.498 0.000 0.801 186 A HN 0.785 nan 8.150 nan 0.000 0.452 187 T N -3.392 111.299 114.554 0.228 0.000 3.069 187 T HA 0.572 4.922 4.350 0.000 0.000 0.252 187 T C 0.725 175.560 174.700 0.225 0.000 1.053 187 T CA 0.427 62.688 62.100 0.268 0.000 0.964 187 T CB -0.278 68.697 68.868 0.178 0.000 1.005 187 T HN 0.537 nan 8.240 nan 0.000 0.532 188 A N 1.706 124.658 122.820 0.220 0.000 2.407 188 A HA 0.594 4.914 4.320 0.000 0.000 0.248 188 A C 0.114 177.868 177.584 0.284 0.000 1.082 188 A CA -0.401 51.779 52.037 0.238 0.000 0.785 188 A CB 0.337 19.499 19.000 0.269 0.000 1.020 188 A HN 0.403 nan 8.150 nan 0.000 0.489 189 Q N 0.500 120.432 119.800 0.220 0.000 2.399 189 Q HA 0.382 4.722 4.340 0.000 0.000 0.276 189 Q C -1.110 174.928 176.000 0.065 0.000 1.098 189 Q CA -0.876 55.024 55.803 0.163 0.000 0.827 189 Q CB 1.675 30.465 28.738 0.087 0.000 1.386 189 Q HN 0.754 nan 8.270 nan 0.000 0.443 190 N N 1.097 119.779 118.700 -0.029 0.000 2.424 190 N HA 0.449 5.189 4.740 0.000 0.000 0.271 190 N C -1.680 173.673 175.510 -0.263 0.000 0.985 190 N CA -0.398 52.468 53.050 -0.307 0.000 0.921 190 N CB 0.641 38.979 38.487 -0.247 0.000 1.149 190 N HN 0.415 nan 8.380 nan 0.000 0.492 191 L N 4.503 125.532 121.223 -0.323 0.000 2.356 191 L HA 0.589 4.929 4.340 0.000 0.000 0.277 191 L C -1.516 175.208 176.870 -0.243 0.000 0.996 191 L CA -0.526 54.177 54.840 -0.228 0.000 0.822 191 L CB 1.085 43.030 42.059 -0.190 0.000 1.256 191 L HN 0.439 nan 8.230 nan 0.000 0.413 192 L N 6.550 127.660 121.223 -0.188 0.000 2.287 192 L HA 0.525 4.865 4.340 0.000 0.000 0.287 192 L C -0.548 176.285 176.870 -0.062 0.000 1.022 192 L CA -0.498 54.239 54.840 -0.171 0.000 0.814 192 L CB 1.463 43.422 42.059 -0.166 0.000 1.217 192 L HN 0.553 nan 8.230 nan 0.000 0.420 193 I N 3.923 124.484 120.570 -0.015 0.000 2.354 193 I HA 0.358 4.528 4.170 0.000 0.000 0.292 193 I C -0.457 175.660 176.117 0.001 0.000 0.989 193 I CA -0.703 60.617 61.300 0.034 0.000 1.188 193 I CB 2.030 40.098 38.000 0.114 0.000 1.342 193 I HN 0.244 nan 8.210 nan 0.000 0.457 194 V N 6.920 126.823 119.914 -0.018 0.000 2.378 194 V HA 0.400 4.520 4.120 0.000 0.000 0.288 194 V C 0.266 176.325 176.094 -0.059 0.000 1.016 194 V CA -0.805 61.479 62.300 -0.026 0.000 0.840 194 V CB 1.488 33.304 31.823 -0.013 0.000 0.994 194 V HN 0.672 nan 8.190 nan 0.000 0.431 195 R N 2.289 122.743 120.500 -0.076 0.000 2.490 195 R HA 0.294 4.634 4.340 0.000 0.000 0.280 195 R C 0.194 176.414 176.300 -0.134 0.000 1.077 195 R CA -0.561 55.449 56.100 -0.150 0.000 1.065 195 R CB 0.615 30.809 30.300 -0.178 0.000 1.003 195 R HN 0.970 nan 8.270 nan 0.000 0.470 196 H N 0.440 119.462 119.070 -0.081 0.000 2.836 196 H HA 0.269 4.825 4.556 0.000 0.000 0.368 196 H C -0.184 175.128 175.328 -0.027 0.000 1.164 196 H CA -0.261 55.749 56.048 -0.064 0.000 1.425 196 H CB 0.458 30.171 29.762 -0.083 0.000 1.414 196 H HN 0.650 nan 8.280 nan 0.000 0.614 197 A N 1.804 124.747 122.820 0.206 0.000 2.327 197 A HA 0.266 4.586 4.320 0.000 0.000 0.255 197 A C 0.237 177.956 177.584 0.226 0.000 1.099 197 A CA -0.574 51.546 52.037 0.138 0.000 0.801 197 A CB -0.069 18.985 19.000 0.091 0.000 1.062 197 A HN 0.864 nan 8.150 nan 0.000 0.496 198 K N 0.067 120.533 120.400 0.111 0.000 2.504 198 K HA 0.264 4.584 4.320 0.000 0.000 0.278 198 K C -0.003 176.649 176.600 0.088 0.000 1.025 198 K CA 1.339 57.686 56.287 0.101 0.000 1.093 198 K CB -0.427 32.104 32.500 0.051 0.000 0.873 198 K HN 0.877 nan 8.250 nan 0.000 0.483 199 A N 4.109 126.985 122.820 0.092 0.000 2.346 199 A HA 0.498 4.818 4.320 0.000 0.000 0.313 199 A C -0.809 176.744 177.584 -0.052 0.000 1.140 199 A CA -0.820 51.194 52.037 -0.037 0.000 0.826 199 A CB 0.517 19.427 19.000 -0.151 0.000 1.332 199 A HN 0.714 nan 8.150 nan 0.000 0.457 200 E N 1.283 121.403 120.200 -0.133 0.000 2.437 200 E HA 0.154 4.504 4.350 0.000 0.000 0.263 200 E C 0.597 177.183 176.600 -0.023 0.000 1.030 200 E CA 0.442 56.798 56.400 -0.073 0.000 0.934 200 E CB 0.519 30.144 29.700 -0.126 0.000 0.943 200 E HN 0.682 nan 8.360 nan 0.000 0.444 201 S N 2.510 118.237 115.700 0.045 0.000 2.576 201 S HA 0.170 4.640 4.470 0.000 0.000 0.276 201 S C 1.002 175.663 174.600 0.100 0.000 1.339 201 S CA -0.530 57.707 58.200 0.061 0.000 1.039 201 S CB 1.270 64.507 63.200 0.062 0.000 0.902 201 S HN 0.445 nan 8.310 nan 0.000 0.516 202 R N 1.068 121.619 120.500 0.085 0.000 2.152 202 R HA -0.089 4.251 4.340 0.000 0.000 0.232 202 R C 2.264 178.630 176.300 0.110 0.000 1.117 202 R CA 1.478 57.645 56.100 0.111 0.000 0.981 202 R CB -0.316 30.027 30.300 0.072 0.000 0.870 202 R HN 0.819 nan 8.270 nan 0.000 0.451 203 K N 0.757 121.206 120.400 0.082 0.000 2.026 203 K HA -0.133 4.187 4.320 0.000 0.000 0.208 203 K C 1.987 178.625 176.600 0.064 0.000 1.048 203 K CA 2.016 58.339 56.287 0.060 0.000 0.929 203 K CB 0.035 32.563 32.500 0.046 0.000 0.713 203 K HN 0.168 nan 8.250 nan 0.000 0.439 204 S N -0.691 115.065 115.700 0.093 0.000 2.486 204 S HA -0.032 4.438 4.470 0.000 0.000 0.220 204 S C 0.549 175.226 174.600 0.128 0.000 1.011 204 S CA -0.690 57.563 58.200 0.089 0.000 0.921 204 S CB -0.378 62.876 63.200 0.091 0.000 0.785 204 S HN 0.426 nan 8.310 nan 0.000 0.517 205 W N 3.435 124.719 121.300 -0.026 0.000 2.446 205 W HA 0.277 4.937 4.660 0.000 0.000 0.316 205 W C -0.392 176.102 176.519 -0.042 0.000 1.376 205 W CA -0.321 57.002 57.345 -0.037 0.000 1.300 205 W CB 0.414 29.845 29.460 -0.048 0.000 1.351 205 W HN 0.242 nan 8.180 nan 0.000 0.530 206 K N 4.397 124.352 120.400 -0.742 0.000 2.520 206 K HA 0.172 4.492 4.320 0.000 0.000 0.205 206 K C 0.925 177.027 176.600 -0.829 0.000 1.035 206 K CA -0.158 55.758 56.287 -0.617 0.000 1.188 206 K CB 0.615 32.871 32.500 -0.407 0.000 0.894 206 K HN 0.449 nan 8.250 nan 0.000 0.497 207 G N 0.513 108.425 108.800 -1.480 0.000 2.971 207 G HA2 0.226 4.186 3.960 0.000 0.000 0.235 207 G HA3 0.226 4.186 3.960 0.000 0.000 0.235 207 G C -0.244 174.598 174.900 -0.096 0.000 1.351 207 G CA -0.482 44.176 45.100 -0.736 0.000 1.039 207 G HN 0.145 nan 8.290 nan 0.000 0.563 208 T N -2.627 112.017 114.554 0.150 0.000 2.874 208 T HA 0.257 4.607 4.350 0.000 0.000 0.281 208 T C 0.778 175.531 174.700 0.088 0.000 0.994 208 T CA 0.317 62.454 62.100 0.062 0.000 1.015 208 T CB 1.682 70.523 68.868 -0.045 0.000 1.028 208 T HN 0.346 nan 8.240 nan 0.000 0.523 209 D N 0.644 120.948 120.400 -0.161 0.000 2.178 209 D HA -0.012 4.628 4.640 0.000 0.000 0.202 209 D C 2.215 178.084 176.300 -0.719 0.000 0.974 209 D CA 1.352 55.135 54.000 -0.362 0.000 0.841 209 D CB -0.449 40.084 40.800 -0.445 0.000 0.953 209 D HN 0.706 nan 8.370 nan 0.000 0.478 210 A N 0.752 123.041 122.820 -0.886 0.000 1.933 210 A HA -0.203 4.117 4.320 0.000 0.000 0.218 210 A C 1.698 179.024 177.584 -0.431 0.000 1.175 210 A CA 1.828 53.219 52.037 -1.077 0.000 0.628 210 A CB -0.701 17.895 19.000 -0.674 0.000 0.814 210 A HN 0.497 nan 8.150 nan 0.000 0.444 211 N N -1.191 117.389 118.700 -0.198 0.000 2.235 211 N HA 0.063 4.803 4.740 0.000 0.000 0.209 211 N C 0.309 175.668 175.510 -0.252 0.000 1.122 211 N CA -0.259 52.748 53.050 -0.071 0.000 0.845 211 N CB -0.355 38.200 38.487 0.112 0.000 1.004 211 N HN 0.359 nan 8.380 nan 0.000 0.499 212 R N 2.006 122.197 120.500 -0.515 0.000 2.458 212 R HA 0.140 4.480 4.340 0.000 0.000 0.303 212 R C -2.261 173.549 176.300 -0.816 0.000 1.013 212 R CA -1.054 54.331 56.100 -1.190 0.000 1.026 212 R CB 0.511 30.319 30.300 -0.820 0.000 0.948 212 R HN 0.251 nan 8.270 nan 0.000 0.417 213 P HA 0.163 nan 4.420 nan 0.000 0.283 213 P C -0.161 176.927 177.300 -0.354 0.000 1.278 213 P CA -0.559 62.251 63.100 -0.483 0.000 0.834 213 P CB 0.806 32.275 31.700 -0.386 0.000 1.150 214 I N -1.725 118.719 120.570 -0.209 0.000 2.945 214 I HA 0.396 4.566 4.170 0.000 0.000 0.292 214 I C 0.597 176.658 176.117 -0.094 0.000 1.093 214 I CA -0.502 60.726 61.300 -0.120 0.000 1.336 214 I CB 0.448 38.420 38.000 -0.047 0.000 1.435 214 I HN 0.312 nan 8.210 nan 0.000 0.593 215 T N 0.131 114.657 114.554 -0.047 0.000 2.862 215 T HA 0.435 4.785 4.350 0.000 0.000 0.276 215 T C -1.866 172.824 174.700 -0.017 0.000 0.974 215 T CA -1.641 60.442 62.100 -0.029 0.000 0.966 215 T CB 1.244 70.107 68.868 -0.009 0.000 1.072 215 T HN 0.475 nan 8.240 nan 0.000 0.538 216 P HA -0.043 nan 4.420 nan 0.000 0.216 216 P C 1.373 178.668 177.300 -0.009 0.000 1.150 216 P CA 1.254 64.343 63.100 -0.018 0.000 0.837 216 P CB 0.060 31.750 31.700 -0.016 0.000 0.786 217 K N -1.010 119.390 120.400 0.001 0.000 2.097 217 K HA -0.030 4.290 4.320 0.000 0.000 0.205 217 K C 2.319 178.931 176.600 0.021 0.000 1.050 217 K CA 1.433 57.727 56.287 0.010 0.000 0.938 217 K CB -0.942 31.566 32.500 0.014 0.000 0.718 217 K HN 0.165 nan 8.250 nan 0.000 0.442 218 G N 1.359 110.172 108.800 0.021 0.000 2.418 218 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 218 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 218 G C 1.626 176.552 174.900 0.043 0.000 1.158 218 G CA 0.967 46.088 45.100 0.036 0.000 0.771 218 G HN 0.344 nan 8.290 nan 0.000 0.545 219 A N 0.978 123.813 122.820 0.025 0.000 1.933 219 A HA 0.451 4.771 4.320 0.000 0.000 0.218 219 A C 2.025 179.651 177.584 0.070 0.000 1.175 219 A CA 1.576 53.633 52.037 0.033 0.000 0.628 219 A CB -0.754 18.239 19.000 -0.012 0.000 0.814 219 A HN 0.909 nan 8.150 nan 0.000 0.444 223 F N 2.274 122.240 119.950 0.026 0.000 2.095 223 F HA 0.049 4.576 4.527 0.000 0.000 0.298 223 F C 2.479 178.292 175.800 0.021 0.000 1.104 223 F CA 2.449 60.468 58.000 0.032 0.000 1.232 223 F CB -0.268 38.746 39.000 0.024 0.000 0.987 223 F HN 0.298 nan 8.300 nan 0.000 0.475 224 A N -0.241 122.644 122.820 0.108 0.000 2.015 224 A HA -0.138 4.182 4.320 0.000 0.000 0.219 224 A C 2.045 179.592 177.584 -0.062 0.000 1.163 224 A CA 1.501 53.532 52.037 -0.011 0.000 0.646 224 A CB -1.104 17.929 19.000 0.054 0.000 0.806 224 A HN 0.478 nan 8.150 nan 0.000 0.448 225 L N 0.246 121.460 121.223 -0.015 0.000 2.217 225 L HA -0.106 4.234 4.340 0.000 0.000 0.211 225 L C 1.738 178.599 176.870 -0.014 0.000 1.107 225 L CA 1.650 56.490 54.840 0.001 0.000 0.783 225 L CB -0.662 41.416 42.059 0.032 0.000 0.919 225 L HN 0.303 nan 8.230 nan 0.000 0.442 226 N N 0.766 119.428 118.700 -0.063 0.000 2.094 226 N HA -0.259 4.481 4.740 0.000 0.000 0.191 226 N C 1.838 177.325 175.510 -0.039 0.000 1.023 226 N CA 1.889 54.905 53.050 -0.057 0.000 0.857 226 N CB -0.495 37.913 38.487 -0.133 0.000 1.013 226 N HN 0.552 nan 8.380 nan 0.000 0.426 227 R N 0.795 121.224 120.500 -0.118 0.000 2.193 227 R HA -0.013 4.327 4.340 0.000 0.000 0.229 227 R C 0.987 177.299 176.300 0.018 0.000 1.110 227 R CA 1.068 57.099 56.100 -0.115 0.000 0.988 227 R CB -0.085 30.008 30.300 -0.345 0.000 0.871 227 R HN 0.139 nan 8.270 nan 0.000 0.458 228 E N 1.521 121.739 120.200 0.029 0.000 2.060 228 E HA -0.013 4.337 4.350 0.000 0.000 0.189 228 E C 2.288 179.012 176.600 0.206 0.000 0.974 228 E CA 0.716 57.181 56.400 0.109 0.000 0.808 228 E CB -0.295 29.469 29.700 0.108 0.000 0.768 228 E HN 0.346 nan 8.360 nan 0.000 0.453 229 L N 0.997 122.342 121.223 0.203 0.000 2.127 229 L HA -0.133 4.207 4.340 0.000 0.000 0.211 229 L C 2.411 179.446 176.870 0.275 0.000 1.089 229 L CA 1.085 56.092 54.840 0.279 0.000 0.757 229 L CB -0.584 41.567 42.059 0.152 0.000 0.899 229 L HN 0.051 nan 8.230 nan 0.000 0.434 230 A N -1.081 121.853 122.820 0.189 0.000 2.125 230 A HA -0.198 4.122 4.320 0.000 0.000 0.219 230 A C 2.241 179.898 177.584 0.122 0.000 1.156 230 A CA 1.450 53.596 52.037 0.182 0.000 0.671 230 A CB -0.998 18.153 19.000 0.252 0.000 0.794 230 A HN 0.577 nan 8.150 nan 0.000 0.459 231 C N -1.836 117.478 119.300 0.023 0.000 2.472 231 C HA 0.089 4.549 4.460 0.000 0.000 0.278 231 C C 1.113 175.758 174.990 -0.574 0.000 1.447 231 C CA 0.212 59.032 59.018 -0.331 0.000 1.773 231 C CB -1.822 25.569 27.740 -0.581 0.000 1.793 231 C HN 0.619 nan 8.230 nan 0.000 0.544 232 F N 0.298 120.267 119.950 0.032 0.000 2.735 232 F HA 0.254 4.781 4.527 0.000 0.000 0.304 232 F C 0.855 176.663 175.800 0.014 0.000 1.119 232 F CA -0.410 57.615 58.000 0.042 0.000 1.280 232 F CB -0.931 38.102 39.000 0.055 0.000 0.994 232 F HN 0.006 nan 8.300 nan 0.000 0.520 233 N N 1.857 120.611 118.700 0.089 0.000 2.689 233 N HA -0.165 4.575 4.740 0.000 0.000 0.263 233 N C -2.689 172.858 175.510 0.061 0.000 0.987 233 N CA -0.015 53.062 53.050 0.044 0.000 0.782 233 N CB -0.392 38.096 38.487 0.003 0.000 0.903 233 N HN 0.094 nan 8.380 nan 0.000 0.547 234 P HA 0.090 nan 4.420 nan 0.000 0.270 234 P C 0.405 177.708 177.300 0.006 0.000 1.242 234 P CA 0.102 63.229 63.100 0.044 0.000 0.768 234 P CB 0.777 32.511 31.700 0.057 0.000 0.820 235 T N 0.566 115.109 114.554 -0.017 0.000 3.003 235 T HA 0.219 4.569 4.350 0.000 0.000 0.261 235 T C 0.615 175.284 174.700 -0.052 0.000 1.003 235 T CA -0.256 61.812 62.100 -0.053 0.000 0.917 235 T CB 0.200 69.030 68.868 -0.064 0.000 1.084 235 T HN 0.300 nan 8.240 nan 0.000 0.522 236 R N 1.214 121.693 120.500 -0.035 0.000 2.451 236 R HA 0.650 4.990 4.340 0.000 0.000 0.307 236 R C -1.290 174.997 176.300 -0.022 0.000 0.965 236 R CA -0.560 55.520 56.100 -0.033 0.000 0.865 236 R CB 1.902 32.178 30.300 -0.040 0.000 1.174 236 R HN 0.246 nan 8.270 nan 0.000 0.455 237 L N 2.243 123.461 121.223 -0.008 0.000 2.329 237 L HA 0.826 5.166 4.340 0.000 0.000 0.279 237 L C -0.131 176.748 176.870 0.015 0.000 1.014 237 L CA -0.827 54.016 54.840 0.006 0.000 0.814 237 L CB 1.894 43.968 42.059 0.024 0.000 1.257 237 L HN 0.688 nan 8.230 nan 0.000 0.424 238 A N 1.824 124.649 122.820 0.008 0.000 2.527 238 A HA 0.917 5.237 4.320 0.000 0.000 0.293 238 A C -0.703 176.880 177.584 -0.002 0.000 1.117 238 A CA -0.557 51.488 52.037 0.013 0.000 0.723 238 A CB 2.388 21.385 19.000 -0.005 0.000 1.313 238 A HN 0.573 nan 8.150 nan 0.000 0.411 239 T N -0.739 113.808 114.554 -0.012 0.000 2.907 239 T HA 0.487 4.837 4.350 0.000 0.000 0.344 239 T C -0.528 174.114 174.700 -0.096 0.000 1.675 239 T CA 0.292 62.353 62.100 -0.065 0.000 1.076 239 T CB 1.175 69.996 68.868 -0.080 0.000 1.483 239 T HN 1.786 nan 8.240 nan 0.000 0.487 240 S N 2.840 118.460 115.700 -0.133 0.000 2.572 240 S HA 0.347 4.817 4.470 0.000 0.000 0.279 240 S C -1.160 173.363 174.600 -0.128 0.000 1.341 240 S CA -0.899 57.222 58.200 -0.131 0.000 1.043 240 S CB 0.839 63.952 63.200 -0.146 0.000 0.887 240 S HN 0.615 nan 8.310 nan 0.000 0.516 241 P HA -0.021 nan 4.420 nan 0.000 0.226 241 P C -0.040 177.345 177.300 0.141 0.000 1.153 241 P CA 0.395 63.431 63.100 -0.107 0.000 0.777 241 P CB -0.099 31.648 31.700 0.079 0.000 0.794 242 W N 0.738 122.033 121.300 -0.008 0.000 2.295 242 W HA 0.005 4.665 4.660 -0.000 0.000 0.335 242 W C 1.708 178.186 176.519 -0.069 0.000 1.351 242 W CA -0.783 56.568 57.345 0.009 0.000 1.273 242 W CB -0.794 28.743 29.460 0.128 0.000 1.214 242 W HN -0.087 nan 8.180 nan 0.000 0.563 243 L N 4.749 126.025 121.223 0.088 0.000 2.010 243 L HA -0.323 4.017 4.340 0.000 0.000 0.219 243 L C 2.771 179.599 176.870 -0.070 0.000 1.077 243 L CA 2.407 57.231 54.840 -0.025 0.000 0.773 243 L CB -0.678 41.328 42.059 -0.088 0.000 0.892 243 L HN 0.561 nan 8.230 nan 0.000 0.436 244 R N -1.863 118.561 120.500 -0.126 0.000 2.159 244 R HA -0.175 4.165 4.340 0.000 0.000 0.237 244 R C 2.153 178.370 176.300 -0.138 0.000 1.131 244 R CA 1.767 57.733 56.100 -0.224 0.000 0.982 244 R CB -1.609 28.393 30.300 -0.495 0.000 0.868 244 R HN 0.427 nan 8.270 nan 0.000 0.453 245 C N 0.871 120.122 119.300 -0.082 0.000 2.505 245 C HA 0.077 4.537 4.460 0.000 0.000 0.279 245 C C 2.690 177.651 174.990 -0.049 0.000 1.316 245 C CA 0.265 59.239 59.018 -0.072 0.000 1.720 245 C CB -0.443 27.189 27.740 -0.180 0.000 2.050 245 C HN 0.558 nan 8.230 nan 0.000 0.493 246 Q N 0.851 120.619 119.800 -0.054 0.000 2.061 246 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 246 Q C 1.957 177.952 176.000 -0.010 0.000 0.984 246 Q CA 1.651 57.426 55.803 -0.047 0.000 0.846 246 Q CB -0.280 28.423 28.738 -0.057 0.000 0.902 246 Q HN 0.716 nan 8.270 nan 0.000 0.421 247 E N -0.309 119.881 120.200 -0.017 0.000 2.265 247 E HA -0.116 4.234 4.350 0.000 0.000 0.196 247 E C 1.800 178.413 176.600 0.022 0.000 0.996 247 E CA 1.130 57.528 56.400 -0.004 0.000 0.832 247 E CB 0.019 29.701 29.700 -0.031 0.000 0.756 247 E HN 0.315 nan 8.360 nan 0.000 0.491 248 T N 0.967 115.535 114.554 0.024 0.000 2.904 248 T HA -0.014 4.336 4.350 0.000 0.000 0.267 248 T C 1.683 176.416 174.700 0.055 0.000 1.059 248 T CA 0.719 62.847 62.100 0.048 0.000 1.137 248 T CB 0.120 69.022 68.868 0.056 0.000 0.879 248 T HN 0.118 nan 8.240 nan 0.000 0.467 249 L N 0.954 122.205 121.223 0.047 0.000 2.693 249 L HA 0.145 4.486 4.340 0.000 0.000 0.235 249 L C 2.455 179.378 176.870 0.087 0.000 1.127 249 L CA -0.040 54.836 54.840 0.060 0.000 0.914 249 L CB -0.092 41.992 42.059 0.042 0.000 1.193 249 L HN 0.228 nan 8.230 nan 0.000 0.502 250 Q N 0.445 120.296 119.800 0.086 0.000 2.124 250 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 250 Q C 1.987 178.094 176.000 0.178 0.000 0.977 250 Q CA 2.296 58.166 55.803 0.112 0.000 0.850 250 Q CB -1.074 27.708 28.738 0.073 0.000 0.901 250 Q HN 0.247 nan 8.270 nan 0.000 0.429 251 V N -0.065 119.963 119.914 0.190 0.000 2.427 251 V HA -0.162 3.958 4.120 0.000 0.000 0.248 251 V C 2.030 178.324 176.094 0.333 0.000 1.051 251 V CA 1.670 64.160 62.300 0.317 0.000 1.048 251 V CB -0.440 31.590 31.823 0.345 0.000 0.666 251 V HN 0.510 nan 8.190 nan 0.000 0.456 252 L N 0.616 121.955 121.223 0.195 0.000 2.012 252 L HA -0.123 4.217 4.340 0.000 0.000 0.210 252 L C 2.719 179.673 176.870 0.139 0.000 1.073 252 L CA 2.716 57.635 54.840 0.132 0.000 0.748 252 L CB -1.044 41.066 42.059 0.085 0.000 0.891 252 L HN 0.465 nan 8.230 nan 0.000 0.431 253 S N -1.456 114.336 115.700 0.154 0.000 2.370 253 S HA -0.292 4.178 4.470 0.000 0.000 0.226 253 S C 1.841 176.557 174.600 0.194 0.000 1.033 253 S CA 1.568 59.854 58.200 0.143 0.000 1.011 253 S CB -0.784 62.501 63.200 0.141 0.000 0.852 253 S HN 0.676 nan 8.310 nan 0.000 0.457 254 W N 1.862 123.197 121.300 0.058 0.000 2.354 254 W HA -0.089 4.571 4.660 0.000 0.000 0.315 254 W C 2.340 178.900 176.519 0.068 0.000 1.206 254 W CA 1.825 59.208 57.345 0.063 0.000 1.290 254 W CB -0.785 28.716 29.460 0.068 0.000 1.152 254 W HN 0.386 nan 8.180 nan 0.000 0.489 255 Q N -0.925 118.813 119.800 -0.103 0.000 2.119 255 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 255 Q C 2.084 177.989 176.000 -0.159 0.000 0.972 255 Q CA 2.397 57.994 55.803 -0.343 0.000 0.847 255 Q CB -0.735 27.919 28.738 -0.139 0.000 0.903 255 Q HN 0.447 nan 8.270 nan 0.000 0.433 256 T N -2.537 112.005 114.554 -0.021 0.000 3.100 256 T HA 0.050 4.400 4.350 0.000 0.000 0.253 256 T C 0.215 174.962 174.700 0.077 0.000 1.118 256 T CA 0.343 62.473 62.100 0.050 0.000 1.058 256 T CB 0.046 68.930 68.868 0.027 0.000 0.953 256 T HN 0.338 nan 8.240 nan 0.000 0.515 257 E N 0.506 120.726 120.200 0.034 0.000 2.722 257 E HA -0.157 4.193 4.350 0.000 0.000 0.265 257 E C -0.680 175.925 176.600 0.009 0.000 1.081 257 E CA 0.116 56.543 56.400 0.046 0.000 0.781 257 E CB -0.759 29.005 29.700 0.106 0.000 1.372 257 E HN 0.459 nan 8.360 nan 0.000 0.423 258 R N 0.884 121.382 120.500 -0.003 0.000 2.239 258 R HA 0.272 4.612 4.340 0.000 0.000 0.332 258 R C -1.925 174.390 176.300 0.024 0.000 0.988 258 R CA -1.801 54.284 56.100 -0.025 0.000 0.859 258 R CB 0.674 30.944 30.300 -0.050 0.000 1.148 258 R HN 0.077 nan 8.270 nan 0.000 0.482 262 H N 4.681 123.758 119.070 0.012 0.000 2.646 262 H HA 0.370 4.926 4.556 0.000 0.000 0.325 262 H C -0.035 175.296 175.328 0.005 0.000 1.075 262 H CA -0.418 55.639 56.048 0.015 0.000 1.421 262 H CB 1.096 30.876 29.762 0.031 0.000 1.461 262 H HN 0.319 nan 8.280 nan 0.000 0.525 263 I N 3.604 124.229 120.570 0.092 0.000 2.503 263 I HA 0.018 4.188 4.170 0.000 0.000 0.277 263 I C 0.384 176.511 176.117 0.016 0.000 1.078 263 I CA -0.521 60.805 61.300 0.044 0.000 1.184 263 I CB 0.835 38.846 38.000 0.018 0.000 1.353 263 I HN 0.616 nan 8.210 nan 0.000 0.490 264 N N 2.224 120.947 118.700 0.038 0.000 2.205 264 N HA -0.151 4.589 4.740 0.000 0.000 0.186 264 N C 1.857 177.359 175.510 -0.014 0.000 1.015 264 N CA 1.724 54.784 53.050 0.017 0.000 0.862 264 N CB -0.232 38.289 38.487 0.057 0.000 0.986 264 N HN 0.607 nan 8.380 nan 0.000 0.429 265 T N -1.903 112.656 114.554 0.008 0.000 3.163 265 T HA 0.115 4.465 4.350 0.000 0.000 0.260 265 T C 1.400 176.111 174.700 0.019 0.000 1.156 265 T CA 0.347 62.461 62.100 0.024 0.000 1.072 265 T CB -0.238 68.653 68.868 0.038 0.000 0.937 265 T HN 0.142 nan 8.240 nan 0.000 0.528 266 L N 1.720 122.926 121.223 -0.030 0.000 2.808 266 L HA 0.248 4.588 4.340 0.000 0.000 0.246 266 L C 1.309 178.106 176.870 -0.121 0.000 1.153 266 L CA -0.361 54.455 54.840 -0.040 0.000 0.956 266 L CB -0.142 41.897 42.059 -0.033 0.000 1.270 266 L HN 0.373 nan 8.230 nan 0.000 0.528 267 T N -3.753 110.628 114.554 -0.289 0.000 2.748 267 T HA 0.045 4.395 4.350 0.000 0.000 0.304 267 T C 1.075 175.428 174.700 -0.578 0.000 1.041 267 T CA -0.357 61.285 62.100 -0.763 0.000 1.033 267 T CB 1.094 69.267 68.868 -1.157 0.000 0.995 267 T HN 0.172 nan 8.240 nan 0.000 0.536 268 E N 0.479 120.130 120.200 -0.914 0.000 2.106 268 E HA -0.144 4.206 4.350 0.000 0.000 0.192 268 E C 1.681 178.238 176.600 -0.072 0.000 0.984 268 E CA 1.237 57.450 56.400 -0.312 0.000 0.806 268 E CB -0.089 29.495 29.700 -0.195 0.000 0.750 268 E HN 0.643 nan 8.360 nan 0.000 0.458 269 D N 0.861 121.211 120.400 -0.083 0.000 2.097 269 D HA -0.127 4.513 4.640 0.000 0.000 0.195 269 D C 1.948 178.253 176.300 0.008 0.000 0.989 269 D CA 1.363 55.400 54.000 0.061 0.000 0.827 269 D CB -0.300 40.616 40.800 0.193 0.000 0.966 269 D HN 0.153 nan 8.370 nan 0.000 0.456 270 A N 0.420 123.227 122.820 -0.022 0.000 1.902 270 A HA -0.171 4.149 4.320 0.000 0.000 0.217 270 A C 2.096 179.713 177.584 0.056 0.000 1.181 270 A CA 1.016 53.069 52.037 0.026 0.000 0.623 270 A CB -0.948 18.061 19.000 0.015 0.000 0.818 270 A HN 0.248 nan 8.150 nan 0.000 0.443 271 F N 1.053 120.957 119.950 -0.076 0.000 2.134 271 F HA -0.022 4.505 4.527 0.000 0.000 0.299 271 F C 2.470 178.243 175.800 -0.045 0.000 1.097 271 F CA 1.001 58.971 58.000 -0.050 0.000 1.264 271 F CB -0.540 38.414 39.000 -0.077 0.000 1.001 271 F HN 0.241 nan 8.300 nan 0.000 0.479 272 A N -0.171 122.559 122.820 -0.150 0.000 1.902 272 A HA -0.238 4.082 4.320 0.000 0.000 0.217 272 A C 2.238 179.658 177.584 -0.272 0.000 1.181 272 A CA 1.898 53.798 52.037 -0.229 0.000 0.623 272 A CB -0.985 17.978 19.000 -0.063 0.000 0.818 272 A HN 0.569 nan 8.150 nan 0.000 0.443 273 E N -1.416 118.644 120.200 -0.234 0.000 2.076 273 E HA -0.114 4.236 4.350 0.000 0.000 0.190 273 E C -0.133 176.102 176.600 -0.608 0.000 0.979 273 E CA 0.687 56.856 56.400 -0.384 0.000 0.807 273 E CB 0.074 29.568 29.700 -0.342 0.000 0.761 273 E HN 0.665 nan 8.360 nan 0.000 0.454 274 H N -0.532 118.471 119.070 -0.113 0.000 2.607 274 H HA 0.145 4.701 4.556 0.000 0.000 0.248 274 H C -2.039 173.222 175.328 -0.112 0.000 1.355 274 H CA -1.660 54.333 56.048 -0.091 0.000 1.524 274 H CB 1.550 31.294 29.762 -0.031 0.000 1.563 274 H HN 0.207 nan 8.280 nan 0.000 0.509 275 P HA -0.111 nan 4.420 nan 0.000 0.217 275 P C 1.418 178.780 177.300 0.103 0.000 1.150 275 P CA 1.074 64.060 63.100 -0.191 0.000 0.832 275 P CB 0.438 31.861 31.700 -0.461 0.000 0.787 276 A N 0.096 122.969 122.820 0.089 0.000 1.930 276 A HA -0.084 4.236 4.320 0.000 0.000 0.217 276 A C 2.453 180.144 177.584 0.179 0.000 1.175 276 A CA 1.567 53.689 52.037 0.142 0.000 0.627 276 A CB -1.606 17.442 19.000 0.081 0.000 0.815 276 A HN 0.067 nan 8.150 nan 0.000 0.443 277 V N -0.290 119.702 119.914 0.130 0.000 2.427 277 V HA -0.194 3.926 4.120 0.000 0.000 0.248 277 V C 2.729 178.899 176.094 0.125 0.000 1.051 277 V CA 2.183 64.537 62.300 0.091 0.000 1.048 277 V CB -0.692 31.155 31.823 0.039 0.000 0.666 277 V HN 0.545 nan 8.190 nan 0.000 0.456 278 S N -1.156 114.657 115.700 0.188 0.000 2.368 278 S HA -0.212 4.258 4.470 0.000 0.000 0.225 278 S C 1.616 176.344 174.600 0.214 0.000 1.030 278 S CA 1.512 59.841 58.200 0.214 0.000 0.999 278 S CB -0.379 63.047 63.200 0.376 0.000 0.844 278 S HN 0.824 nan 8.310 nan 0.000 0.459 279 W N 1.702 123.074 121.300 0.119 0.000 2.358 279 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 279 W C 1.389 177.994 176.519 0.144 0.000 1.208 279 W CA 0.733 58.153 57.345 0.124 0.000 1.274 279 W CB -0.391 29.095 29.460 0.043 0.000 1.138 279 W HN 0.240 nan 8.180 nan 0.000 0.515 280 L N 1.839 123.054 121.223 -0.012 0.000 2.012 280 L HA -0.188 4.152 4.340 0.000 0.000 0.210 280 L C 2.977 179.757 176.870 -0.150 0.000 1.073 280 L CA 2.764 57.537 54.840 -0.112 0.000 0.748 280 L CB -1.570 40.493 42.059 0.007 0.000 0.891 280 L HN 0.019 nan 8.230 nan 0.000 0.431 281 A N -1.172 121.614 122.820 -0.057 0.000 1.883 281 A HA -0.294 4.026 4.320 0.000 0.000 0.217 281 A C 2.295 179.838 177.584 -0.068 0.000 1.186 281 A CA 1.978 53.991 52.037 -0.040 0.000 0.624 281 A CB -1.054 17.955 19.000 0.016 0.000 0.822 281 A HN 0.409 nan 8.150 nan 0.000 0.444 282 F N 0.538 120.329 119.950 -0.264 0.000 2.102 282 F HA -0.127 4.400 4.527 0.000 0.000 0.298 282 F C 2.285 177.807 175.800 -0.463 0.000 1.105 282 F CA 2.096 59.902 58.000 -0.324 0.000 1.239 282 F CB -0.225 38.583 39.000 -0.320 0.000 0.991 282 F HN 0.198 nan 8.300 nan 0.000 0.474 283 R N 0.806 120.903 120.500 -0.673 0.000 2.120 283 R HA -0.183 4.157 4.340 0.000 0.000 0.234 283 R C 2.091 178.150 176.300 -0.402 0.000 1.123 283 R CA 1.695 57.357 56.100 -0.730 0.000 0.975 283 R CB -0.697 29.094 30.300 -0.848 0.000 0.866 283 R HN 0.357 nan 8.270 nan 0.000 0.446 284 E N -0.124 119.899 120.200 -0.295 0.000 2.106 284 E HA -0.157 4.193 4.350 0.000 0.000 0.192 284 E C 1.604 178.085 176.600 -0.197 0.000 0.984 284 E CA 1.323 57.611 56.400 -0.187 0.000 0.806 284 E CB -0.085 29.539 29.700 -0.126 0.000 0.750 284 E HN 0.288 nan 8.360 nan 0.000 0.458 285 Q N 0.028 119.675 119.800 -0.255 0.000 2.124 285 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 285 Q C 2.432 178.266 176.000 -0.277 0.000 0.977 285 Q CA 1.178 56.834 55.803 -0.246 0.000 0.850 285 Q CB -0.246 28.327 28.738 -0.274 0.000 0.901 285 Q HN 0.449 nan 8.270 nan 0.000 0.429 286 I N 0.288 120.628 120.570 -0.384 0.000 2.252 286 I HA -0.251 3.920 4.170 0.000 0.000 0.245 286 I C 2.092 178.107 176.117 -0.169 0.000 1.102 286 I CA 1.193 62.310 61.300 -0.305 0.000 1.385 286 I CB -0.347 37.443 38.000 -0.350 0.000 1.064 286 I HN 0.153 nan 8.210 nan 0.000 0.414 287 T N 0.139 114.602 114.554 -0.153 0.000 2.684 287 T HA -0.197 4.153 4.350 0.000 0.000 0.267 287 T C 1.914 176.571 174.700 -0.072 0.000 1.036 287 T CA 1.172 63.220 62.100 -0.087 0.000 1.148 287 T CB -0.160 68.662 68.868 -0.077 0.000 0.863 287 T HN 0.288 nan 8.240 nan 0.000 0.436 288 Q N 0.646 120.392 119.800 -0.089 0.000 2.124 288 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 288 Q C 2.599 178.564 176.000 -0.059 0.000 0.977 288 Q CA 1.405 57.167 55.803 -0.068 0.000 0.850 288 Q CB -1.046 27.647 28.738 -0.076 0.000 0.901 288 Q HN 0.503 nan 8.270 nan 0.000 0.429 289 T N 1.802 116.309 114.554 -0.079 0.000 2.708 289 T HA -0.059 4.291 4.350 0.000 0.000 0.266 289 T C 2.094 176.779 174.700 -0.025 0.000 1.037 289 T CA 0.833 62.897 62.100 -0.062 0.000 1.146 289 T CB -0.205 68.605 68.868 -0.096 0.000 0.865 289 T HN 0.158 nan 8.240 nan 0.000 0.435 290 L N 1.006 122.215 121.223 -0.023 0.000 2.056 290 L HA -0.096 4.244 4.340 0.000 0.000 0.207 290 L C 2.597 179.477 176.870 0.018 0.000 1.078 290 L CA 0.977 55.824 54.840 0.011 0.000 0.749 290 L CB -0.623 41.443 42.059 0.011 0.000 0.901 290 L HN 0.202 nan 8.230 nan 0.000 0.433 291 N N -0.040 118.660 118.700 -0.000 0.000 2.084 291 N HA -0.158 4.582 4.740 0.000 0.000 0.190 291 N C 2.080 177.594 175.510 0.006 0.000 1.030 291 N CA 1.847 54.898 53.050 0.002 0.000 0.849 291 N CB -0.428 38.053 38.487 -0.009 0.000 1.012 291 N HN 0.345 nan 8.380 nan 0.000 0.423 292 S N 0.146 115.845 115.700 -0.001 0.000 2.461 292 S HA 0.072 4.542 4.470 0.000 0.000 0.228 292 S C 0.636 175.245 174.600 0.016 0.000 1.005 292 S CA 0.036 58.236 58.200 0.001 0.000 0.942 292 S CB 0.053 63.245 63.200 -0.012 0.000 0.776 292 S HN 0.263 nan 8.310 nan 0.000 0.514 293 R N 0.831 121.348 120.500 0.028 0.000 3.651 293 R HA -0.116 4.224 4.340 0.000 0.000 0.292 293 R C -0.967 175.358 176.300 0.042 0.000 1.161 293 R CA 1.010 57.143 56.100 0.055 0.000 0.787 293 R CB -2.273 28.073 30.300 0.077 0.000 1.249 293 R HN 0.673 nan 8.270 nan 0.000 0.476 294 E N -0.283 119.928 120.200 0.018 0.000 2.235 294 E HA 0.306 4.656 4.350 0.000 0.000 0.265 294 E C -0.368 176.234 176.600 0.002 0.000 0.940 294 E CA -0.774 55.631 56.400 0.008 0.000 0.819 294 E CB 1.547 31.241 29.700 -0.011 0.000 1.206 294 E HN -0.067 nan 8.360 nan 0.000 0.409 295 T N 1.757 116.316 114.554 0.010 0.000 2.794 295 T HA 0.211 4.561 4.350 0.000 0.000 0.296 295 T C -0.356 174.326 174.700 -0.030 0.000 0.949 295 T CA -0.081 62.016 62.100 -0.005 0.000 1.101 295 T CB 0.662 69.557 68.868 0.045 0.000 0.905 295 T HN 0.264 nan 8.240 nan 0.000 0.516 296 T N 3.204 117.719 114.554 -0.065 0.000 2.794 296 T HA 0.641 4.991 4.350 0.000 0.000 0.280 296 T C -0.206 174.451 174.700 -0.071 0.000 0.987 296 T CA -0.630 61.429 62.100 -0.069 0.000 0.993 296 T CB 1.222 70.032 68.868 -0.097 0.000 0.939 296 T HN 0.674 nan 8.240 nan 0.000 0.449 297 A N 3.724 126.518 122.820 -0.043 0.000 2.318 297 A HA 0.830 5.150 4.320 0.000 0.000 0.317 297 A C -0.682 176.888 177.584 -0.023 0.000 1.159 297 A CA -0.750 51.267 52.037 -0.033 0.000 0.799 297 A CB 0.526 19.522 19.000 -0.007 0.000 1.194 297 A HN 0.929 nan 8.150 nan 0.000 0.479 298 I N 2.822 123.380 120.570 -0.019 0.000 2.499 298 I HA 0.470 4.640 4.170 0.000 0.000 0.288 298 I C -0.355 175.750 176.117 -0.019 0.000 1.048 298 I CA -0.542 60.751 61.300 -0.011 0.000 1.062 298 I CB 1.144 39.147 38.000 0.006 0.000 1.238 298 I HN 0.776 nan 8.210 nan 0.000 0.426 302 R N 1.884 122.363 120.500 -0.034 0.000 2.115 302 R HA -0.104 4.236 4.340 0.000 0.000 0.239 302 R C -0.950 175.235 176.300 -0.192 0.000 1.133 302 R CA 2.326 58.348 56.100 -0.129 0.000 0.935 302 R CB -0.905 29.348 30.300 -0.079 0.000 0.853 302 R HN 0.383 nan 8.270 nan 0.000 0.433 303 P HA -0.084 nan 4.420 nan 0.000 0.220 303 P C 1.449 178.414 177.300 -0.559 0.000 1.148 303 P CA 1.158 64.139 63.100 -0.197 0.000 0.803 303 P CB -0.035 31.646 31.700 -0.033 0.000 0.782 304 V N 0.422 119.931 119.914 -0.675 0.000 2.379 304 V HA -0.189 3.931 4.120 0.000 0.000 0.245 304 V C 2.744 178.357 176.094 -0.802 0.000 1.044 304 V CA 1.374 63.007 62.300 -1.112 0.000 1.036 304 V CB -1.085 30.360 31.823 -0.631 0.000 0.664 304 V HN -0.013 nan 8.190 nan 0.000 0.453 305 I N 1.302 121.512 120.570 -0.599 0.000 2.208 305 I HA -0.173 3.997 4.170 0.000 0.000 0.245 305 I C 2.650 178.303 176.117 -0.773 0.000 1.097 305 I CA 1.721 62.590 61.300 -0.719 0.000 1.363 305 I CB -1.029 36.568 38.000 -0.672 0.000 1.051 305 I HN 0.411 nan 8.210 nan 0.000 0.413 306 G N 0.756 109.242 108.800 -0.523 0.000 2.440 306 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 306 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 306 G C 1.083 175.875 174.900 -0.179 0.000 1.154 306 G CA 0.737 45.661 45.100 -0.293 0.000 0.767 306 G HN 0.500 nan 8.290 nan 0.000 0.552 310 D N 0.289 120.776 120.400 0.146 0.000 2.221 310 D HA -0.153 4.487 4.640 0.000 0.000 0.204 310 D C 1.721 178.039 176.300 0.029 0.000 0.982 310 D CA 2.011 56.052 54.000 0.067 0.000 0.857 310 D CB 0.059 40.892 40.800 0.055 0.000 0.934 310 D HN 0.470 nan 8.370 nan 0.000 0.475 311 H N -0.514 118.488 119.070 -0.114 0.000 2.516 311 H HA 0.230 4.786 4.556 0.000 0.000 0.284 311 H C 2.033 177.284 175.328 -0.129 0.000 0.999 311 H CA 0.462 56.353 56.048 -0.262 0.000 1.303 311 H CB 0.010 29.328 29.762 -0.739 0.000 1.452 311 H HN -0.015 nan 8.280 nan 0.000 0.530 312 L N -0.328 120.905 121.223 0.017 0.000 2.179 312 L HA -0.004 4.336 4.340 0.000 0.000 0.208 312 L C 2.619 179.466 176.870 -0.039 0.000 1.096 312 L CA 0.746 55.621 54.840 0.058 0.000 0.779 312 L CB -0.266 41.946 42.059 0.255 0.000 0.922 312 L HN 0.186 nan 8.230 nan 0.000 0.443 313 R N 0.604 121.075 120.500 -0.049 0.000 2.115 313 R HA -0.195 4.145 4.340 0.000 0.000 0.239 313 R C 2.171 178.424 176.300 -0.078 0.000 1.133 313 R CA 1.909 57.966 56.100 -0.072 0.000 0.935 313 R CB -0.648 29.621 30.300 -0.052 0.000 0.853 313 R HN 0.386 nan 8.270 nan 0.000 0.433 314 G N -0.091 108.648 108.800 -0.102 0.000 2.559 314 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 314 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 314 G C 1.191 176.031 174.900 -0.100 0.000 1.126 314 G CA 0.321 45.361 45.100 -0.100 0.000 0.778 314 G HN 0.273 nan 8.290 nan 0.000 0.543 315 L N 0.305 121.460 121.223 -0.112 0.000 2.607 315 L HA 0.230 4.570 4.340 0.000 0.000 0.228 315 L C 0.902 177.755 176.870 -0.028 0.000 1.123 315 L CA -0.788 54.007 54.840 -0.075 0.000 0.890 315 L CB 0.028 42.036 42.059 -0.085 0.000 1.103 315 L HN 0.043 nan 8.230 nan 0.000 0.468 316 C N 0.678 119.960 119.300 -0.030 0.000 2.665 316 C HA 0.103 4.563 4.460 0.000 0.000 0.416 316 C C 2.200 177.186 174.990 -0.006 0.000 1.305 316 C CA 0.247 59.257 59.018 -0.012 0.000 1.903 316 C CB 0.911 28.636 27.740 -0.025 0.000 2.704 316 C HN 0.593 nan 8.230 nan 0.000 0.629 317 A N 3.092 125.916 122.820 0.007 0.000 2.015 317 A HA -0.003 4.317 4.320 0.000 0.000 0.219 317 A C 0.979 178.562 177.584 -0.001 0.000 1.163 317 A CA 1.291 53.331 52.037 0.005 0.000 0.646 317 A CB 0.010 19.017 19.000 0.012 0.000 0.806 317 A HN 0.899 nan 8.150 nan 0.000 0.448 318 R N -2.263 118.236 120.500 -0.001 0.000 2.740 318 R HA 0.365 4.705 4.340 0.000 0.000 0.273 318 R C -0.101 176.195 176.300 -0.005 0.000 0.998 318 R CA -0.741 55.358 56.100 -0.003 0.000 0.900 318 R CB 1.229 31.529 30.300 0.000 0.000 1.223 318 R HN 0.054 nan 8.270 nan 0.000 0.466 319 K N 0.887 121.283 120.400 -0.005 0.000 2.103 319 K HA -0.245 4.075 4.320 0.000 0.000 0.207 319 K C 1.740 178.341 176.600 0.001 0.000 1.048 319 K CA 1.641 57.925 56.287 -0.005 0.000 0.930 319 K CB 0.131 32.629 32.500 -0.003 0.000 0.716 319 K HN 0.320 nan 8.250 nan 0.000 0.444 320 Q N 0.904 120.707 119.800 0.005 0.000 2.124 320 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 320 Q C 1.831 177.839 176.000 0.014 0.000 0.977 320 Q CA 1.347 57.158 55.803 0.013 0.000 0.850 320 Q CB -0.071 28.675 28.738 0.013 0.000 0.901 320 Q HN 0.283 nan 8.270 nan 0.000 0.429 321 L N -0.883 120.344 121.223 0.007 0.000 2.027 321 L HA -0.146 4.194 4.340 0.000 0.000 0.206 321 L C 2.324 179.179 176.870 -0.025 0.000 1.074 321 L CA 1.076 55.916 54.840 -0.000 0.000 0.745 321 L CB -0.795 41.266 42.059 0.003 0.000 0.898 321 L HN 0.237 nan 8.230 nan 0.000 0.433 322 A N 0.274 123.075 122.820 -0.031 0.000 1.908 322 A HA -0.249 4.071 4.320 0.000 0.000 0.218 322 A C 2.289 179.848 177.584 -0.041 0.000 1.181 322 A CA 1.869 53.875 52.037 -0.052 0.000 0.627 322 A CB -0.441 18.534 19.000 -0.041 0.000 0.818 322 A HN 0.347 nan 8.150 nan 0.000 0.445 323 K N -0.604 119.794 120.400 -0.004 0.000 2.211 323 K HA -0.183 4.137 4.320 0.000 0.000 0.204 323 K C 2.113 178.762 176.600 0.082 0.000 1.047 323 K CA 1.652 57.959 56.287 0.033 0.000 0.935 323 K CB -0.160 32.375 32.500 0.058 0.000 0.728 323 K HN 0.671 nan 8.250 nan 0.000 0.452 324 Q N 0.169 120.011 119.800 0.069 0.000 2.331 324 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 324 Q C 0.266 176.291 176.000 0.041 0.000 0.944 324 Q CA 0.119 56.002 55.803 0.134 0.000 0.892 324 Q CB 0.183 28.967 28.738 0.076 0.000 0.983 324 Q HN 0.076 nan 8.270 nan 0.000 0.482 325 L N 2.286 123.440 121.223 -0.115 0.000 2.388 325 L HA 0.072 4.412 4.340 0.000 0.000 0.252 325 L C -1.011 175.738 176.870 -0.202 0.000 1.357 325 L CA 0.583 55.209 54.840 -0.356 0.000 1.214 325 L CB -0.187 41.588 42.059 -0.473 0.000 1.392 325 L HN 0.043 nan 8.230 nan 0.000 0.432 326 I N 2.036 122.585 120.570 -0.035 0.000 2.466 326 I HA 0.306 4.476 4.170 0.000 0.000 0.289 326 I C 0.741 176.952 176.117 0.157 0.000 1.026 326 I CA -0.616 60.662 61.300 -0.037 0.000 1.078 326 I CB 1.629 39.272 38.000 -0.595 0.000 1.249 326 I HN 0.314 nan 8.210 nan 0.000 0.429 327 A N 6.999 129.908 122.820 0.147 0.000 3.019 327 A HA 0.360 4.680 4.320 0.000 0.000 0.262 327 A C 0.427 178.002 177.584 -0.016 0.000 1.509 327 A CA 0.058 52.104 52.037 0.015 0.000 1.159 327 A CB -0.376 18.500 19.000 -0.207 0.000 1.042 327 A HN 0.703 nan 8.150 nan 0.000 0.641 328 K N -0.744 119.670 120.400 0.023 0.000 2.555 328 K HA 0.417 4.737 4.320 0.000 0.000 0.279 328 K C -0.545 176.150 176.600 0.158 0.000 0.986 328 K CA -0.616 55.698 56.287 0.044 0.000 0.880 328 K CB 1.871 34.374 32.500 0.005 0.000 1.474 328 K HN 0.183 nan 8.250 nan 0.000 0.433 329 S N 1.388 117.170 115.700 0.137 0.000 2.580 329 S HA 0.228 4.698 4.470 0.000 0.000 0.274 329 S C -1.568 173.178 174.600 0.243 0.000 1.329 329 S CA -1.077 57.217 58.200 0.155 0.000 1.036 329 S CB 0.402 63.649 63.200 0.079 0.000 0.919 329 S HN 0.467 nan 8.310 nan 0.000 0.515 330 P HA 0.157 nan 4.420 nan 0.000 0.257 330 P C -0.502 176.806 177.300 0.014 0.000 1.325 330 P CA -0.080 63.035 63.100 0.025 0.000 0.850 330 P CB -0.087 31.571 31.700 -0.071 0.000 1.324 334 T N -2.260 112.268 114.554 -0.043 0.000 2.932 334 T HA 0.396 4.746 4.350 0.000 0.000 0.312 334 T C 1.146 175.815 174.700 -0.051 0.000 1.071 334 T CA 1.332 63.375 62.100 -0.096 0.000 1.128 334 T CB 0.144 68.947 68.868 -0.108 0.000 0.984 334 T HN 1.586 nan 8.240 nan 0.000 0.549 335 G N 1.837 110.599 108.800 -0.062 0.000 2.162 335 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 335 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 335 G C 0.300 175.202 174.900 0.003 0.000 0.976 335 G CA 0.877 45.972 45.100 -0.009 0.000 0.655 335 G HN 1.758 nan 8.290 nan 0.000 0.533 336 T N -2.668 111.882 114.554 -0.005 0.000 2.940 336 T HA 0.974 5.324 4.350 0.000 0.000 0.288 336 T C 0.030 174.739 174.700 0.014 0.000 1.045 336 T CA 0.434 62.544 62.100 0.016 0.000 1.018 336 T CB 2.505 71.390 68.868 0.027 0.000 1.151 336 T HN 1.788 nan 8.240 nan 0.000 0.529 340 L N 4.479 125.467 121.223 -0.391 0.000 2.309 340 L HA 0.680 5.020 4.340 0.000 0.000 0.282 340 L C -0.947 175.615 176.870 -0.513 0.000 1.036 340 L CA -0.678 54.003 54.840 -0.264 0.000 0.806 340 L CB 1.035 43.038 42.059 -0.093 0.000 1.220 340 L HN 0.555 nan 8.230 nan 0.000 0.429 341 F N 3.609 123.580 119.950 0.035 0.000 2.426 341 F HA 0.585 5.112 4.527 0.000 0.000 0.348 341 F C 0.119 175.950 175.800 0.052 0.000 1.124 341 F CA -0.326 57.709 58.000 0.059 0.000 1.008 341 F CB 1.367 40.423 39.000 0.093 0.000 1.139 341 F HN 0.198 nan 8.300 nan 0.000 0.452 342 I N 4.853 125.509 120.570 0.144 0.000 2.689 342 I HA 0.564 4.734 4.170 0.000 0.000 0.299 342 I C -0.702 175.482 176.117 0.112 0.000 1.059 342 I CA -1.074 60.289 61.300 0.106 0.000 1.055 342 I CB 2.397 40.427 38.000 0.050 0.000 1.243 342 I HN 0.440 nan 8.210 nan 0.000 0.425 343 I N 0.838 121.466 120.570 0.096 0.000 2.608 343 I HA 0.585 4.755 4.170 0.000 0.000 0.295 343 I C -1.319 174.842 176.117 0.074 0.000 1.049 343 I CA -0.752 60.599 61.300 0.087 0.000 1.063 343 I CB 2.095 40.142 38.000 0.078 0.000 1.248 343 I HN 0.449 nan 8.210 nan 0.000 0.424 344 D N 3.530 123.970 120.400 0.068 0.000 2.264 344 D HA 0.521 5.161 4.640 0.000 0.000 0.249 344 D C -0.172 176.165 176.300 0.061 0.000 1.070 344 D CA -0.145 53.896 54.000 0.069 0.000 0.912 344 D CB 1.946 42.784 40.800 0.063 0.000 1.193 344 D HN 0.819 nan 8.370 nan 0.000 0.427 345 T N -2.792 111.801 114.554 0.065 0.000 2.887 345 T HA 0.505 4.855 4.350 0.000 0.000 0.292 345 T C -2.184 172.551 174.700 0.057 0.000 1.087 345 T CA -1.724 60.407 62.100 0.052 0.000 1.009 345 T CB 1.489 70.383 68.868 0.043 0.000 1.203 345 T HN 0.022 nan 8.240 nan 0.000 0.518 346 P HA 0.035 nan 4.420 nan 0.000 0.225 346 P C 0.954 178.288 177.300 0.057 0.000 1.148 346 P CA 0.795 63.924 63.100 0.047 0.000 0.779 346 P CB 0.080 31.800 31.700 0.034 0.000 0.780 347 Q N -1.354 118.478 119.800 0.053 0.000 2.402 347 Q HA 0.380 4.720 4.340 0.000 0.000 0.206 347 Q C 1.024 177.076 176.000 0.087 0.000 0.919 347 Q CA 0.571 56.405 55.803 0.052 0.000 0.923 347 Q CB 0.276 29.023 28.738 0.016 0.000 1.048 347 Q HN 0.168 nan 8.270 nan 0.000 0.515 348 G N -0.370 108.499 108.800 0.115 0.000 2.361 348 G HA2 0.051 4.011 3.960 0.000 0.000 0.331 348 G HA3 0.051 4.011 3.960 0.000 0.000 0.331 348 G C -3.068 171.932 174.900 0.166 0.000 1.324 348 G CA -1.352 43.866 45.100 0.197 0.000 0.984 348 G HN -0.223 nan 8.290 nan 0.000 0.586 349 P HA 0.369 nan 4.420 nan 0.000 0.263 349 P C -0.311 177.069 177.300 0.134 0.000 1.195 349 P CA 0.322 63.530 63.100 0.180 0.000 0.762 349 P CB 1.310 33.150 31.700 0.233 0.000 0.799 350 S N 4.037 119.793 115.700 0.092 0.000 2.456 350 S HA 0.449 4.919 4.470 0.000 0.000 0.316 350 S C -0.210 174.433 174.600 0.072 0.000 1.089 350 S CA -0.810 57.430 58.200 0.065 0.000 1.101 350 S CB -0.160 63.068 63.200 0.046 0.000 0.995 350 S HN 0.201 nan 8.310 nan 0.000 0.468 351 I N 6.712 127.320 120.570 0.064 0.000 2.452 351 I HA 0.188 4.358 4.170 0.000 0.000 0.287 351 I C 1.275 177.435 176.117 0.072 0.000 1.079 351 I CA -0.085 61.258 61.300 0.071 0.000 1.387 351 I CB 0.929 38.955 38.000 0.043 0.000 1.404 351 I HN 0.758 nan 8.210 nan 0.000 0.522 352 I N 1.123 121.758 120.570 0.109 0.000 3.941 352 I HA 0.408 4.578 4.170 0.000 0.000 0.321 352 I C -0.047 176.135 176.117 0.108 0.000 1.284 352 I CA 0.264 61.618 61.300 0.089 0.000 1.226 352 I CB 0.417 38.465 38.000 0.079 0.000 1.045 352 I HN 0.470 nan 8.210 nan 0.000 0.420 353 D N 0.507 121.014 120.400 0.179 0.000 2.706 353 D HA 0.564 5.204 4.640 0.000 0.000 0.225 353 D C -1.416 175.034 176.300 0.251 0.000 1.241 353 D CA -0.359 53.766 54.000 0.209 0.000 0.784 353 D CB 2.345 43.280 40.800 0.225 0.000 1.521 353 D HN 0.160 nan 8.370 nan 0.000 0.461 354 I N 2.134 122.816 120.570 0.186 0.000 2.499 354 I HA 0.348 4.518 4.170 0.000 0.000 0.288 354 I C -0.814 175.394 176.117 0.151 0.000 1.048 354 I CA -0.600 60.782 61.300 0.137 0.000 1.062 354 I CB 2.115 40.146 38.000 0.053 0.000 1.238 354 I HN 0.222 nan 8.210 nan 0.000 0.426 355 Q N 5.736 125.634 119.800 0.164 0.000 2.309 355 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 355 Q C -1.187 174.886 176.000 0.122 0.000 1.023 355 Q CA -0.884 55.029 55.803 0.183 0.000 0.758 355 Q CB 2.775 31.736 28.738 0.371 0.000 1.247 355 Q HN 0.426 nan 8.270 nan 0.000 0.455 356 K N 1.599 122.058 120.400 0.098 0.000 2.368 356 K HA 0.295 4.615 4.320 0.000 0.000 0.282 356 K C -0.678 175.989 176.600 0.111 0.000 1.035 356 K CA -0.173 56.164 56.287 0.084 0.000 0.973 356 K CB 0.946 33.483 32.500 0.062 0.000 0.957 356 K HN 0.251 nan 8.250 nan 0.000 0.474 357 V N 2.860 122.834 119.914 0.101 0.000 2.350 357 V HA 0.163 4.283 4.120 0.000 0.000 0.285 357 V C -0.461 175.687 176.094 0.091 0.000 1.014 357 V CA -0.643 61.734 62.300 0.128 0.000 0.831 357 V CB 1.397 33.312 31.823 0.154 0.000 1.000 357 V HN 0.712 nan 8.190 nan 0.000 0.433 358 S N 6.897 122.647 115.700 0.085 0.000 2.537 358 S HA 0.670 5.140 4.470 0.000 0.000 0.301 358 S C -2.210 172.421 174.600 0.052 0.000 1.092 358 S CA -0.915 57.321 58.200 0.059 0.000 1.048 358 S CB 2.182 65.412 63.200 0.050 0.000 1.053 358 S HN 0.678 nan 8.310 nan 0.000 0.501 359 P HA 0.496 nan 4.420 nan 0.000 0.289 359 P C 0.154 177.462 177.300 0.014 0.000 1.299 359 P CA -0.313 62.801 63.100 0.023 0.000 0.766 359 P CB 0.262 31.980 31.700 0.029 0.000 1.226 360 I N 0.000 120.570 120.570 -0.000 0.000 2.984 360 I HA 0.000 4.170 4.170 0.000 0.000 0.288 360 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 360 I CB 0.000 38.007 38.000 0.012 0.000 1.214 360 I HN 0.000 nan 8.210 nan 0.000 0.494