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 3akl_1_C DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXX DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT TXXYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRAXXXXE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.250 177.300 -0.083 0.000 1.155 2 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 2 P CB 0.000 31.663 31.700 -0.061 0.000 0.726 3 T N -0.016 114.461 114.554 -0.129 0.000 2.946 3 T HA 0.379 4.730 4.350 0.001 0.000 0.311 3 T C 0.781 175.439 174.700 -0.069 0.000 1.063 3 T CA -0.303 61.703 62.100 -0.157 0.000 1.139 3 T CB -0.185 68.544 68.868 -0.231 0.000 0.994 3 T HN 0.300 nan 8.240 nan 0.000 0.547 4 I N 1.995 122.514 120.570 -0.086 0.000 3.138 4 I HA 0.289 4.459 4.170 0.001 0.000 0.288 4 I C 0.743 176.696 176.117 -0.273 0.000 1.148 4 I CA -0.205 60.955 61.300 -0.234 0.000 1.315 4 I CB 0.497 38.186 38.000 -0.518 0.000 1.426 4 I HN 0.792 nan 8.210 nan 0.000 0.615 5 D N 2.434 122.592 120.400 -0.403 0.000 2.613 5 D HA 0.171 4.812 4.640 0.001 0.000 0.230 5 D C -0.374 175.743 176.300 -0.305 0.000 1.365 5 D CA -0.378 53.449 54.000 -0.289 0.000 0.976 5 D CB 0.998 41.760 40.800 -0.062 0.000 1.415 5 D HN 0.293 nan 8.370 nan 0.000 0.589 6 F N 1.342 121.299 119.950 0.012 0.000 2.789 6 F HA 0.051 4.579 4.527 0.001 0.000 0.300 6 F C 2.472 178.192 175.800 -0.132 0.000 1.132 6 F CA 0.008 58.036 58.000 0.046 0.000 1.404 6 F CB -0.091 38.955 39.000 0.077 0.000 1.114 6 F HN 0.288 nan 8.300 nan 0.000 0.584 7 T N 0.337 114.737 114.554 -0.258 0.000 2.795 7 T HA -0.283 4.068 4.350 0.001 0.000 0.266 7 T C 1.112 175.254 174.700 -0.931 0.000 1.056 7 T CA 1.785 63.327 62.100 -0.930 0.000 1.141 7 T CB -0.560 67.835 68.868 -0.789 0.000 0.840 7 T HN 0.299 nan 8.240 nan 0.000 0.493 8 F N -0.425 119.456 119.950 -0.114 0.000 2.683 8 F HA 0.325 4.853 4.527 0.002 0.000 0.306 8 F C 0.862 176.706 175.800 0.073 0.000 1.102 8 F CA -1.145 56.841 58.000 -0.023 0.000 1.244 8 F CB 0.133 39.119 39.000 -0.023 0.000 1.029 8 F HN 0.007 nan 8.300 nan 0.000 0.545 9 C N 1.430 120.885 119.300 0.258 0.000 2.644 9 C HA 0.053 4.514 4.460 0.001 0.000 0.417 9 C C 1.080 176.247 174.990 0.295 0.000 1.304 9 C CA -0.678 58.521 59.018 0.302 0.000 2.035 9 C CB -0.130 27.844 27.740 0.390 0.000 2.673 9 C HN 0.395 nan 8.230 nan 0.000 0.602 10 E N 2.560 122.941 120.200 0.302 0.000 2.493 10 E HA 0.145 4.496 4.350 0.001 0.000 0.255 10 E C -0.123 176.683 176.600 0.344 0.000 0.999 10 E CA -0.129 56.457 56.400 0.310 0.000 0.934 10 E CB 0.349 30.237 29.700 0.314 0.000 0.940 10 E HN 0.572 nan 8.360 nan 0.000 0.473 11 I N 1.904 122.630 120.570 0.259 0.000 2.581 11 I HA 0.262 4.433 4.170 0.001 0.000 0.288 11 I C 0.074 176.305 176.117 0.190 0.000 1.047 11 I CA -0.784 60.636 61.300 0.199 0.000 1.374 11 I CB 0.940 39.035 38.000 0.158 0.000 1.423 11 I HN 0.297 nan 8.210 nan 0.000 0.549 12 N N 6.424 125.184 118.700 0.101 0.000 2.462 12 N HA 0.382 5.123 4.740 0.001 0.000 0.242 12 N C -1.942 173.610 175.510 0.070 0.000 1.010 12 N CA -2.471 50.624 53.050 0.075 0.000 0.939 12 N CB 0.962 39.403 38.487 -0.078 0.000 1.127 12 N HN 0.469 nan 8.380 nan 0.000 0.509 13 P HA 0.167 nan 4.420 nan 0.000 0.257 13 P C -0.150 177.172 177.300 0.036 0.000 1.281 13 P CA 0.359 63.492 63.100 0.056 0.000 0.826 13 P CB 0.421 32.156 31.700 0.059 0.000 1.237 14 K N -0.408 120.010 120.400 0.031 0.000 2.438 14 K HA 0.233 4.554 4.320 0.001 0.000 0.205 14 K C 0.333 176.917 176.600 -0.027 0.000 1.033 14 K CA -0.173 56.119 56.287 0.008 0.000 1.089 14 K CB 1.186 33.698 32.500 0.021 0.000 0.857 14 K HN 0.032 nan 8.250 nan 0.000 0.522 15 K N 0.540 120.921 120.400 -0.031 0.000 2.316 15 K HA 0.567 4.888 4.320 0.001 0.000 0.251 15 K C -0.326 176.211 176.600 -0.104 0.000 0.934 15 K CA -0.507 55.711 56.287 -0.114 0.000 0.802 15 K CB 1.776 34.212 32.500 -0.107 0.000 1.171 15 K HN 0.071 nan 8.250 nan 0.000 0.426 16 G N 1.616 110.251 108.800 -0.275 0.000 2.788 16 G HA2 0.787 4.748 3.960 0.001 0.000 0.293 16 G HA3 0.787 4.748 3.960 0.001 0.000 0.293 16 G C -1.507 173.113 174.900 -0.467 0.000 1.305 16 G CA -0.658 44.342 45.100 -0.168 0.000 1.005 16 G HN 0.392 nan 8.290 nan 0.000 0.496 17 F N -1.316 118.594 119.950 -0.066 0.000 2.619 17 F HA 0.577 5.104 4.527 0.001 0.000 0.308 17 F C 0.818 176.590 175.800 -0.047 0.000 1.097 17 F CA -0.490 57.464 58.000 -0.076 0.000 0.953 17 F CB 2.165 41.106 39.000 -0.099 0.000 1.287 17 F HN 0.795 nan 8.300 nan 0.000 0.446 18 G N 0.355 109.230 108.800 0.126 0.000 2.546 18 G HA2 0.554 4.515 3.960 0.001 0.000 0.239 18 G HA3 0.554 4.515 3.960 0.001 0.000 0.239 18 G C 0.173 175.134 174.900 0.102 0.000 1.476 18 G CA -0.159 44.993 45.100 0.087 0.000 1.064 18 G HN 1.438 nan 8.290 nan 0.000 0.561 19 G N -3.154 105.705 108.800 0.098 0.000 2.733 19 G HA2 0.365 4.326 3.960 0.001 0.000 0.686 19 G HA3 0.365 4.326 3.960 0.001 0.000 0.686 19 G C 0.579 175.522 174.900 0.071 0.000 1.373 19 G CA 0.349 45.511 45.100 0.103 0.000 0.838 19 G HN 1.708 nan 8.290 nan 0.000 0.588 20 A N 0.505 123.366 122.820 0.068 0.000 2.085 20 A HA 0.328 4.649 4.320 0.001 0.000 0.208 20 A C 1.086 178.698 177.584 0.046 0.000 1.191 20 A CA 0.923 52.988 52.037 0.047 0.000 0.799 20 A CB 0.041 19.066 19.000 0.041 0.000 0.877 20 A HN 0.815 nan 8.150 nan 0.000 0.473 21 N N 1.861 120.594 118.700 0.056 0.000 2.421 21 N HA 0.404 5.145 4.740 0.001 0.000 0.260 21 N C 0.642 176.175 175.510 0.038 0.000 1.173 21 N CA 1.072 54.153 53.050 0.051 0.000 0.960 21 N CB 0.157 38.680 38.487 0.060 0.000 1.273 21 N HN 0.618 nan 8.380 nan 0.000 0.497 22 G N 2.687 111.506 108.800 0.031 0.000 2.915 22 G HA2 -0.293 3.668 3.960 0.001 0.000 0.337 22 G HA3 -0.293 3.668 3.960 0.001 0.000 0.337 22 G C -0.305 174.608 174.900 0.023 0.000 1.477 22 G CA -0.584 44.532 45.100 0.026 0.000 0.916 22 G HN 0.627 nan 8.290 nan 0.000 0.550 23 N N 0.883 119.594 118.700 0.019 0.000 2.379 23 N HA 0.639 5.380 4.740 0.001 0.000 0.260 23 N C -0.082 175.474 175.510 0.076 0.000 1.254 23 N CA 0.222 53.272 53.050 -0.001 0.000 0.958 23 N CB 0.590 38.998 38.487 -0.132 0.000 1.208 23 N HN 0.815 nan 8.380 nan 0.000 0.532 24 K N 0.120 120.542 120.400 0.036 0.000 2.582 24 K HA 0.289 4.610 4.320 0.001 0.000 0.259 24 K C -1.478 175.099 176.600 -0.039 0.000 0.973 24 K CA -0.438 55.846 56.287 -0.006 0.000 0.880 24 K CB 0.392 32.765 32.500 -0.212 0.000 1.310 24 K HN 0.634 nan 8.250 nan 0.000 0.443 25 I N -1.490 119.078 120.570 -0.004 0.000 2.607 25 I HA 0.511 4.682 4.170 0.001 0.000 0.305 25 I C -0.215 175.855 176.117 -0.078 0.000 0.995 25 I CA -0.631 60.664 61.300 -0.009 0.000 1.148 25 I CB 2.070 40.069 38.000 -0.001 0.000 1.323 25 I HN 0.589 nan 8.210 nan 0.000 0.461 26 S N 5.577 121.312 115.700 0.058 0.000 2.410 26 S HA 0.658 5.129 4.470 0.001 0.000 0.304 26 S C -0.538 174.050 174.600 -0.020 0.000 1.095 26 S CA -0.642 57.593 58.200 0.058 0.000 1.089 26 S CB 0.093 63.448 63.200 0.259 0.000 0.968 26 S HN 0.547 nan 8.310 nan 0.000 0.480 27 L N 2.087 123.284 121.223 -0.044 0.000 2.250 27 L HA 0.845 5.186 4.340 0.001 0.000 0.252 27 L C -1.429 175.424 176.870 -0.029 0.000 1.054 27 L CA -1.005 53.831 54.840 -0.006 0.000 0.856 27 L CB 0.328 42.467 42.059 0.133 0.000 1.443 27 L HN 0.413 nan 8.230 nan 0.000 0.427 28 F N 1.159 121.236 119.950 0.213 0.000 2.332 28 F HA 0.496 5.024 4.527 0.002 0.000 0.368 28 F C -0.835 175.113 175.800 0.246 0.000 1.110 28 F CA -0.063 58.075 58.000 0.229 0.000 1.087 28 F CB 1.053 40.150 39.000 0.161 0.000 1.235 28 F HN 0.454 nan 8.300 nan 0.000 0.470 29 Y N 4.486 124.950 120.300 0.273 0.000 2.328 29 Y HA 0.329 4.880 4.550 0.002 0.000 0.337 29 Y C 0.418 176.435 175.900 0.194 0.000 0.966 29 Y CA -0.968 57.203 58.100 0.118 0.000 1.136 29 Y CB 0.663 38.989 38.460 -0.223 0.000 1.170 29 Y HN 0.605 nan 8.280 nan 0.000 0.470 30 N N 4.908 123.398 118.700 -0.350 0.000 2.714 30 N HA -0.313 4.428 4.740 0.001 0.000 0.253 30 N C -0.531 175.010 175.510 0.051 0.000 1.024 30 N CA 1.562 54.479 53.050 -0.221 0.000 0.726 30 N CB -1.263 37.036 38.487 -0.313 0.000 0.908 30 N HN 0.976 nan 8.380 nan 0.000 0.542 31 N N -1.045 117.720 118.700 0.109 0.000 2.710 31 N HA -0.228 4.513 4.740 0.001 0.000 0.249 31 N C -1.084 174.617 175.510 0.317 0.000 1.059 31 N CA 1.295 54.446 53.050 0.167 0.000 0.720 31 N CB -0.116 38.403 38.487 0.054 0.000 0.983 31 N HN 0.456 nan 8.380 nan 0.000 0.544 32 E N 0.049 120.525 120.200 0.459 0.000 2.293 32 E HA 0.335 4.686 4.350 0.001 0.000 0.270 32 E C -0.642 176.249 176.600 0.486 0.000 0.879 32 E CA -0.906 55.768 56.400 0.456 0.000 0.756 32 E CB 1.731 31.745 29.700 0.524 0.000 1.208 32 E HN -0.018 nan 8.360 nan 0.000 0.428 33 L N 2.764 124.100 121.223 0.188 0.000 2.331 33 L HA 0.288 4.629 4.340 0.001 0.000 0.278 33 L C -0.869 175.963 176.870 -0.063 0.000 1.106 33 L CA 0.061 54.883 54.840 -0.030 0.000 0.824 33 L CB -0.231 41.744 42.059 -0.141 0.000 1.142 33 L HN 0.443 nan 8.230 nan 0.000 0.443 34 Y N 3.466 123.682 120.300 -0.139 0.000 2.570 34 Y HA 0.516 5.067 4.550 0.001 0.000 0.345 34 Y C 0.151 175.877 175.900 -0.291 0.000 1.014 34 Y CA -0.886 57.106 58.100 -0.181 0.000 1.063 34 Y CB 2.049 40.397 38.460 -0.186 0.000 1.272 34 Y HN 0.431 nan 8.280 nan 0.000 0.477 35 M N 3.804 123.210 119.600 -0.322 0.000 2.036 35 M HA 0.488 4.969 4.480 0.001 0.000 0.337 35 M C -2.058 173.926 176.300 -0.527 0.000 1.012 35 M CA -0.688 54.168 55.300 -0.741 0.000 0.962 35 M CB 0.166 32.081 32.600 -1.141 0.000 1.423 35 M HN 0.417 nan 8.290 nan 0.000 0.405 36 V N 5.457 125.080 119.914 -0.485 0.000 2.465 36 V HA 0.356 4.477 4.120 0.001 0.000 0.279 36 V C -0.033 175.735 176.094 -0.542 0.000 1.045 36 V CA -0.460 61.503 62.300 -0.562 0.000 0.938 36 V CB 1.180 32.577 31.823 -0.709 0.000 0.986 36 V HN 0.705 nan 8.190 nan 0.000 0.467 37 K N 5.132 125.221 120.400 -0.519 0.000 2.389 37 K HA 0.495 4.816 4.320 0.001 0.000 0.261 37 K C -1.130 175.242 176.600 -0.379 0.000 1.014 37 K CA -0.343 55.746 56.287 -0.330 0.000 0.920 37 K CB 1.048 33.413 32.500 -0.224 0.000 1.149 37 K HN 0.425 nan 8.250 nan 0.000 0.444 38 F N 3.356 123.170 119.950 -0.227 0.000 2.418 38 F HA 0.245 4.773 4.527 0.001 0.000 0.341 38 F C -1.662 174.057 175.800 -0.136 0.000 1.120 38 F CA -2.373 55.515 58.000 -0.188 0.000 1.232 38 F CB -0.175 38.710 39.000 -0.192 0.000 1.175 38 F HN 0.365 nan 8.300 nan 0.000 0.569 39 P HA 0.362 nan 4.420 nan 0.000 0.278 39 P C -2.611 174.717 177.300 0.047 0.000 1.266 39 P CA -1.397 61.720 63.100 0.029 0.000 0.807 39 P CB 0.250 31.950 31.700 0.000 0.000 1.094 40 P HA 0.436 nan 4.420 nan 0.000 0.284 40 P C -1.127 176.191 177.300 0.030 0.000 1.287 40 P CA -0.610 62.507 63.100 0.027 0.000 0.824 40 P CB 0.801 32.519 31.700 0.029 0.000 1.180 41 K N -0.159 120.255 120.400 0.024 0.000 2.498 41 K HA 0.650 4.971 4.320 0.001 0.000 0.254 41 K C -2.427 174.188 176.600 0.025 0.000 0.933 41 K CA -1.530 54.774 56.287 0.028 0.000 0.806 41 K CB -0.384 32.131 32.500 0.025 0.000 1.301 41 K HN 0.228 nan 8.250 nan 0.000 0.432 53 G N 0.092 108.965 108.800 0.122 0.000 2.777 53 G HA2 0.033 3.993 3.960 0.001 0.000 0.211 53 G HA3 0.033 3.993 3.960 0.001 0.000 0.211 53 G C 1.508 176.424 174.900 0.027 0.000 1.149 53 G CA 0.994 46.162 45.100 0.112 0.000 0.785 53 G HN 0.397 nan 8.290 nan 0.000 0.536 54 C N 0.417 119.644 119.300 -0.123 0.000 2.425 54 C HA 0.011 4.472 4.460 0.001 0.000 0.277 54 C C 2.426 177.291 174.990 -0.209 0.000 1.280 54 C CA 0.396 59.258 59.018 -0.260 0.000 1.744 54 C CB -1.255 26.186 27.740 -0.498 0.000 1.989 54 C HN 0.478 nan 8.230 nan 0.000 0.491 55 F N 1.793 121.758 119.950 0.025 0.000 2.113 55 F HA -0.156 4.371 4.527 0.001 0.000 0.297 55 F C 2.683 178.559 175.800 0.126 0.000 1.103 55 F CA 1.727 59.766 58.000 0.065 0.000 1.248 55 F CB -0.946 38.045 39.000 -0.014 0.000 0.999 55 F HN 0.075 nan 8.300 nan 0.000 0.475 56 S N -0.298 115.571 115.700 0.282 0.000 2.370 56 S HA -0.247 4.224 4.470 0.001 0.000 0.226 56 S C 1.811 176.489 174.600 0.130 0.000 1.033 56 S CA 1.534 59.851 58.200 0.195 0.000 1.011 56 S CB -0.397 62.907 63.200 0.175 0.000 0.852 56 S HN 0.282 nan 8.310 nan 0.000 0.457 57 E N 1.030 121.290 120.200 0.101 0.000 2.005 57 E HA -0.178 4.172 4.350 0.001 0.000 0.198 57 E C 1.736 178.376 176.600 0.066 0.000 1.010 57 E CA 1.571 58.003 56.400 0.053 0.000 0.825 57 E CB -0.742 28.968 29.700 0.018 0.000 0.769 57 E HN 0.578 nan 8.360 nan 0.000 0.456 58 Y N 0.351 120.655 120.300 0.006 0.000 1.993 58 Y HA -0.331 4.219 4.550 0.001 0.000 0.267 58 Y C 2.181 178.170 175.900 0.148 0.000 1.155 58 Y CA 2.514 60.648 58.100 0.057 0.000 1.105 58 Y CB -0.756 37.792 38.460 0.147 0.000 0.960 58 Y HN -0.018 nan 8.280 nan 0.000 0.486 59 V N 0.694 120.817 119.914 0.348 0.000 2.214 59 V HA -0.377 3.744 4.120 0.001 0.000 0.245 59 V C 2.716 178.839 176.094 0.049 0.000 1.047 59 V CA 2.238 64.663 62.300 0.209 0.000 0.998 59 V CB -1.874 30.091 31.823 0.236 0.000 0.633 59 V HN 0.648 nan 8.190 nan 0.000 0.446 60 A N -0.815 122.028 122.820 0.037 0.000 1.881 60 A HA -0.366 3.955 4.320 0.001 0.000 0.219 60 A C 2.389 179.933 177.584 -0.066 0.000 1.215 60 A CA 2.739 54.761 52.037 -0.025 0.000 0.648 60 A CB -1.530 17.455 19.000 -0.025 0.000 0.832 60 A HN 0.613 nan 8.150 nan 0.000 0.455 61 C N -1.779 117.465 119.300 -0.093 0.000 2.349 61 C HA -0.203 4.257 4.460 0.001 0.000 0.274 61 C C 2.662 177.547 174.990 -0.175 0.000 1.178 61 C CA 1.317 60.245 59.018 -0.150 0.000 1.769 61 C CB -1.709 25.902 27.740 -0.215 0.000 2.047 61 C HN 0.694 nan 8.230 nan 0.000 0.448 62 H N 0.021 118.980 119.070 -0.184 0.000 2.353 62 H HA -0.090 4.467 4.556 0.001 0.000 0.298 62 H C 2.220 177.470 175.328 -0.130 0.000 1.103 62 H CA 1.818 57.745 56.048 -0.201 0.000 1.293 62 H CB -0.602 28.956 29.762 -0.341 0.000 1.372 62 H HN 0.512 nan 8.280 nan 0.000 0.501 63 I N 0.433 121.008 120.570 0.009 0.000 2.264 63 I HA -0.229 3.942 4.170 0.001 0.000 0.248 63 I C 2.298 178.382 176.117 -0.055 0.000 1.111 63 I CA 0.956 62.235 61.300 -0.034 0.000 1.382 63 I CB -0.326 37.638 38.000 -0.061 0.000 1.060 63 I HN 0.036 nan 8.210 nan 0.000 0.418 64 V N 0.986 120.859 119.914 -0.068 0.000 2.913 64 V HA -0.206 3.915 4.120 0.001 0.000 0.260 64 V C 2.058 178.121 176.094 -0.052 0.000 1.098 64 V CA 1.698 63.951 62.300 -0.078 0.000 1.121 64 V CB -1.039 30.730 31.823 -0.089 0.000 0.714 64 V HN 0.459 nan 8.190 nan 0.000 0.487 65 N N 0.829 119.510 118.700 -0.031 0.000 2.290 65 N HA -0.126 4.615 4.740 0.001 0.000 0.179 65 N C 2.087 177.590 175.510 -0.011 0.000 1.016 65 N CA 1.455 54.500 53.050 -0.009 0.000 0.871 65 N CB -0.187 38.315 38.487 0.024 0.000 0.987 65 N HN 0.462 nan 8.380 nan 0.000 0.431 66 S N -0.560 115.131 115.700 -0.016 0.000 2.465 66 S HA -0.071 4.400 4.470 0.001 0.000 0.241 66 S C 1.306 175.879 174.600 -0.044 0.000 1.000 66 S CA 0.652 58.836 58.200 -0.027 0.000 0.964 66 S CB -0.224 62.958 63.200 -0.032 0.000 0.763 66 S HN 0.212 nan 8.310 nan 0.000 0.512 67 L N 1.278 122.469 121.223 -0.053 0.000 2.592 67 L HA 0.438 4.779 4.340 0.001 0.000 0.227 67 L C 1.783 178.628 176.870 -0.043 0.000 1.127 67 L CA 0.646 55.448 54.840 -0.063 0.000 0.884 67 L CB -0.748 41.261 42.059 -0.084 0.000 1.065 67 L HN 0.504 nan 8.230 nan 0.000 0.457 68 G N 0.063 108.846 108.800 -0.028 0.000 2.198 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 68 G C 0.191 175.087 174.900 -0.006 0.000 1.025 68 G CA 0.280 45.372 45.100 -0.013 0.000 0.769 68 G HN 0.293 nan 8.290 nan 0.000 0.507 69 L N -0.546 120.669 121.223 -0.013 0.000 2.343 69 L HA 0.438 4.779 4.340 0.001 0.000 0.275 69 L C 1.111 177.986 176.870 0.008 0.000 1.056 69 L CA -0.980 53.863 54.840 0.004 0.000 0.804 69 L CB 1.304 43.356 42.059 -0.013 0.000 1.203 69 L HN 0.049 nan 8.230 nan 0.000 0.440 70 K N 2.065 122.480 120.400 0.025 0.000 2.402 70 K HA 0.192 4.513 4.320 0.001 0.000 0.279 70 K C -0.835 175.758 176.600 -0.011 0.000 1.082 70 K CA 0.134 56.417 56.287 -0.006 0.000 1.080 70 K CB 0.356 32.840 32.500 -0.027 0.000 0.899 70 K HN 0.355 nan 8.250 nan 0.000 0.469 71 V N 3.758 123.657 119.914 -0.025 0.000 3.160 71 V HA 0.228 4.349 4.120 0.001 0.000 0.310 71 V C -1.168 174.921 176.094 -0.009 0.000 1.181 71 V CA -0.860 61.430 62.300 -0.016 0.000 1.047 71 V CB 2.311 34.115 31.823 -0.031 0.000 1.068 71 V HN 0.872 nan 8.190 nan 0.000 0.441 72 Q N 1.774 121.604 119.800 0.050 0.000 2.327 72 Q HA 0.425 4.765 4.340 0.001 0.000 0.254 72 Q C -0.680 175.303 176.000 -0.029 0.000 0.952 72 Q CA -0.265 55.596 55.803 0.098 0.000 0.884 72 Q CB 1.074 29.956 28.738 0.241 0.000 1.224 72 Q HN 0.657 nan 8.270 nan 0.000 0.422 73 E N 2.249 122.435 120.200 -0.023 0.000 2.223 73 E HA 0.154 4.505 4.350 0.001 0.000 0.282 73 E C -0.557 176.009 176.600 -0.058 0.000 1.046 73 E CA -0.127 56.242 56.400 -0.051 0.000 0.857 73 E CB 1.037 30.760 29.700 0.038 0.000 1.055 73 E HN 0.704 nan 8.360 nan 0.000 0.409 74 T N 0.842 115.287 114.554 -0.181 0.000 2.940 74 T HA 0.722 5.072 4.350 0.001 0.000 0.288 74 T C -0.264 174.588 174.700 0.252 0.000 1.033 74 T CA -0.942 61.142 62.100 -0.026 0.000 1.033 74 T CB 0.890 69.685 68.868 -0.121 0.000 1.079 74 T HN 0.253 nan 8.240 nan 0.000 0.496 75 L N 1.551 122.979 121.223 0.341 0.000 2.455 75 L HA 0.467 4.808 4.340 0.001 0.000 0.264 75 L C -1.240 175.806 176.870 0.294 0.000 0.968 75 L CA -1.314 53.789 54.840 0.438 0.000 0.827 75 L CB 2.164 44.388 42.059 0.275 0.000 1.317 75 L HN 0.437 nan 8.230 nan 0.000 0.407 76 L N 1.993 123.324 121.223 0.179 0.000 2.290 76 L HA 0.774 5.115 4.340 0.001 0.000 0.284 76 L C 0.574 177.622 176.870 0.298 0.000 1.078 76 L CA 0.412 55.300 54.840 0.081 0.000 0.815 76 L CB 1.031 43.045 42.059 -0.075 0.000 1.162 76 L HN 0.755 nan 8.230 nan 0.000 0.435 77 G N 1.348 110.348 108.800 0.333 0.000 3.021 77 G HA2 0.741 4.701 3.960 0.001 0.000 0.290 77 G HA3 0.741 4.701 3.960 0.001 0.000 0.290 77 G C -1.213 173.768 174.900 0.134 0.000 1.291 77 G CA -0.176 45.133 45.100 0.347 0.000 0.834 77 G HN 0.525 nan 8.290 nan 0.000 0.564 78 T N -2.666 111.960 114.554 0.121 0.000 2.886 78 T HA 0.636 4.987 4.350 0.001 0.000 0.292 78 T C -1.657 173.161 174.700 0.198 0.000 1.012 78 T CA -0.516 61.622 62.100 0.063 0.000 0.982 78 T CB 1.979 70.864 68.868 0.029 0.000 1.018 78 T HN 0.582 nan 8.240 nan 0.000 0.451 79 Y N 1.792 122.124 120.300 0.053 0.000 2.346 79 Y HA 0.400 4.951 4.550 0.002 0.000 0.332 79 Y C 0.526 176.465 175.900 0.066 0.000 0.985 79 Y CA -0.873 57.282 58.100 0.093 0.000 1.112 79 Y CB 1.284 39.838 38.460 0.156 0.000 1.170 79 Y HN 0.911 nan 8.280 nan 0.000 0.447 80 K N 4.345 124.726 120.400 -0.032 0.000 2.948 80 K HA -0.406 3.915 4.320 0.001 0.000 0.253 80 K C 0.219 176.860 176.600 0.068 0.000 0.970 80 K CA 1.304 57.598 56.287 0.012 0.000 0.716 80 K CB -0.953 31.615 32.500 0.113 0.000 1.249 80 K HN 0.931 nan 8.250 nan 0.000 0.483 81 N N -1.387 117.348 118.700 0.057 0.000 2.967 81 N HA -0.145 4.596 4.740 0.001 0.000 0.212 81 N C -0.965 174.566 175.510 0.036 0.000 0.884 81 N CA 1.799 54.874 53.050 0.042 0.000 1.030 81 N CB -0.530 37.979 38.487 0.037 0.000 1.018 81 N HN 0.416 nan 8.380 nan 0.000 0.596 82 K N 0.818 121.269 120.400 0.084 0.000 2.363 82 K HA 0.236 4.557 4.320 0.001 0.000 0.289 82 K C -0.098 176.473 176.600 -0.049 0.000 1.063 82 K CA -0.203 56.117 56.287 0.056 0.000 0.967 82 K CB 0.472 33.075 32.500 0.171 0.000 0.987 82 K HN 0.117 nan 8.250 nan 0.000 0.473 83 I N 3.898 124.365 120.570 -0.172 0.000 2.436 83 I HA 0.001 4.172 4.170 0.001 0.000 0.289 83 I C 0.079 175.943 176.117 -0.421 0.000 1.083 83 I CA 0.245 61.308 61.300 -0.395 0.000 1.372 83 I CB 0.620 38.273 38.000 -0.578 0.000 1.408 83 I HN 0.302 nan 8.210 nan 0.000 0.516 84 V N 7.573 127.239 119.914 -0.414 0.000 3.113 84 V HA 0.642 4.763 4.120 0.001 0.000 0.316 84 V C -1.043 174.801 176.094 -0.417 0.000 1.125 84 V CA -0.794 61.229 62.300 -0.461 0.000 1.026 84 V CB 2.682 34.121 31.823 -0.639 0.000 1.080 84 V HN 0.373 nan 8.190 nan 0.000 0.444 85 V N 4.461 124.125 119.914 -0.418 0.000 2.444 85 V HA 0.904 5.024 4.120 0.001 0.000 0.294 85 V C 0.060 175.952 176.094 -0.337 0.000 1.022 85 V CA 0.146 62.274 62.300 -0.288 0.000 0.850 85 V CB 1.163 32.873 31.823 -0.188 0.000 0.992 85 V HN 1.313 nan 8.190 nan 0.000 0.426 86 A N 5.927 128.565 122.820 -0.302 0.000 2.303 86 A HA 0.773 5.094 4.320 0.001 0.000 0.317 86 A C -0.382 177.185 177.584 -0.028 0.000 1.149 86 A CA -0.390 51.473 52.037 -0.290 0.000 0.822 86 A CB 0.966 19.629 19.000 -0.562 0.000 1.131 86 A HN 0.999 nan 8.150 nan 0.000 0.493 87 C N 1.756 121.022 119.300 -0.057 0.000 2.396 87 C HA 0.465 4.926 4.460 0.001 0.000 0.321 87 C C 0.397 175.192 174.990 -0.326 0.000 1.233 87 C CA -0.906 58.035 59.018 -0.129 0.000 1.440 87 C CB 0.879 28.508 27.740 -0.185 0.000 2.110 87 C HN 0.947 nan 8.230 nan 0.000 0.473 88 K N 2.787 122.928 120.400 -0.431 0.000 2.361 88 K HA -0.040 4.281 4.320 0.001 0.000 0.283 88 K C 0.268 176.595 176.600 -0.454 0.000 1.078 88 K CA 0.305 56.154 56.287 -0.730 0.000 1.041 88 K CB 0.199 32.448 32.500 -0.419 0.000 0.932 88 K HN 0.774 nan 8.250 nan 0.000 0.462 89 D N 4.871 124.979 120.400 -0.486 0.000 2.520 89 D HA -0.164 4.477 4.640 0.001 0.000 0.243 89 D C 0.159 176.282 176.300 -0.296 0.000 1.160 89 D CA 0.172 53.943 54.000 -0.382 0.000 0.877 89 D CB 0.238 40.926 40.800 -0.187 0.000 1.150 89 D HN 0.532 nan 8.370 nan 0.000 0.494 90 F N 0.541 120.401 119.950 -0.150 0.000 2.647 90 F HA 0.235 4.763 4.527 0.001 0.000 0.300 90 F C 0.514 176.177 175.800 -0.228 0.000 1.106 90 F CA -0.807 57.070 58.000 -0.205 0.000 1.313 90 F CB -0.076 38.799 39.000 -0.208 0.000 1.007 90 F HN 0.080 nan 8.300 nan 0.000 0.536 91 T N -0.481 114.021 114.554 -0.086 0.000 2.864 91 T HA 0.648 4.999 4.350 0.001 0.000 0.310 91 T C -0.259 174.451 174.700 0.017 0.000 1.040 91 T CA -0.191 61.922 62.100 0.022 0.000 0.977 91 T CB 1.407 70.267 68.868 -0.013 0.000 0.976 91 T HN 0.305 nan 8.240 nan 0.000 0.459 96 E N 3.790 124.060 120.200 0.117 0.000 2.197 96 E HA 0.468 4.818 4.350 0.001 0.000 0.281 96 E C -1.434 175.267 176.600 0.169 0.000 0.995 96 E CA -0.971 55.483 56.400 0.091 0.000 0.808 96 E CB 1.267 30.982 29.700 0.024 0.000 1.093 96 E HN 0.489 nan 8.360 nan 0.000 0.394 97 L N 5.572 126.893 121.223 0.164 0.000 2.276 97 L HA 0.345 4.686 4.340 0.001 0.000 0.286 97 L C -1.469 175.543 176.870 0.237 0.000 1.061 97 L CA -0.472 54.507 54.840 0.232 0.000 0.807 97 L CB 1.361 43.541 42.059 0.203 0.000 1.177 97 L HN 0.329 nan 8.230 nan 0.000 0.429 98 V N 5.130 125.256 119.914 0.353 0.000 2.409 98 V HA 0.394 4.514 4.120 0.001 0.000 0.291 98 V C -0.389 175.952 176.094 0.410 0.000 1.020 98 V CA -0.798 61.724 62.300 0.370 0.000 0.848 98 V CB 1.316 33.442 31.823 0.504 0.000 0.990 98 V HN 0.905 nan 8.190 nan 0.000 0.430 99 D N 2.789 123.346 120.400 0.261 0.000 2.433 99 D HA 0.105 4.746 4.640 0.001 0.000 0.255 99 D C 0.774 177.134 176.300 0.099 0.000 1.226 99 D CA -0.590 53.518 54.000 0.181 0.000 1.015 99 D CB 0.711 41.601 40.800 0.150 0.000 1.091 99 D HN 0.298 nan 8.370 nan 0.000 0.527 100 F N -0.535 119.231 119.950 -0.307 0.000 2.367 100 F HA 0.122 4.650 4.527 0.001 0.000 0.298 100 F C 1.922 177.552 175.800 -0.283 0.000 1.094 100 F CA 0.332 58.059 58.000 -0.455 0.000 1.409 100 F CB -0.297 37.898 39.000 -1.341 0.000 1.064 100 F HN 0.350 nan 8.300 nan 0.000 0.528 101 L N -0.181 120.854 121.223 -0.313 0.000 2.010 101 L HA -0.369 3.972 4.340 0.001 0.000 0.219 101 L C 2.481 179.161 176.870 -0.318 0.000 1.077 101 L CA 2.253 56.928 54.840 -0.276 0.000 0.773 101 L CB -0.669 41.337 42.059 -0.089 0.000 0.892 101 L HN 0.142 nan 8.230 nan 0.000 0.436 102 S N -0.518 115.054 115.700 -0.214 0.000 2.383 102 S HA -0.176 4.295 4.470 0.001 0.000 0.227 102 S C 1.837 176.250 174.600 -0.311 0.000 1.026 102 S CA 1.179 59.273 58.200 -0.177 0.000 0.981 102 S CB -0.359 62.815 63.200 -0.043 0.000 0.818 102 S HN 0.367 nan 8.310 nan 0.000 0.472 103 L N 1.477 122.406 121.223 -0.490 0.000 1.970 103 L HA -0.161 4.180 4.340 0.001 0.000 0.212 103 L C 2.658 179.172 176.870 -0.593 0.000 1.071 103 L CA 1.630 56.050 54.840 -0.701 0.000 0.751 103 L CB -0.383 41.214 42.059 -0.770 0.000 0.889 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 K N 0.046 119.961 120.400 -0.808 0.000 2.211 104 K HA -0.236 4.085 4.320 0.001 0.000 0.204 104 K C 1.590 177.996 176.600 -0.323 0.000 1.047 104 K CA 1.737 57.666 56.287 -0.597 0.000 0.935 104 K CB -0.138 31.924 32.500 -0.730 0.000 0.728 104 K HN 0.392 nan 8.250 nan 0.000 0.452 105 N N -0.431 118.090 118.700 -0.297 0.000 2.520 105 N HA -0.100 4.640 4.740 0.001 0.000 0.185 105 N C 1.121 176.544 175.510 -0.145 0.000 1.068 105 N CA 1.273 54.213 53.050 -0.183 0.000 0.911 105 N CB 0.185 38.581 38.487 -0.150 0.000 0.961 105 N HN 0.321 nan 8.380 nan 0.000 0.446 106 T N -2.241 112.211 114.554 -0.170 0.000 3.100 106 T HA 0.099 4.450 4.350 0.001 0.000 0.253 106 T C 0.848 175.496 174.700 -0.087 0.000 1.118 106 T CA 0.119 62.144 62.100 -0.124 0.000 1.058 106 T CB 0.076 68.856 68.868 -0.147 0.000 0.953 106 T HN -0.023 nan 8.240 nan 0.000 0.515 107 M N 2.987 122.538 119.600 -0.083 0.000 3.706 107 M HA 0.330 4.811 4.480 0.001 0.000 0.204 107 M C 1.444 177.730 176.300 -0.023 0.000 1.455 107 M CA -0.685 54.612 55.300 -0.004 0.000 1.659 107 M CB -0.971 31.656 32.600 0.046 0.000 1.076 107 M HN 0.482 nan 8.290 nan 0.000 0.577 108 I N -0.977 119.576 120.570 -0.029 0.000 2.264 108 I HA -0.255 3.916 4.170 0.001 0.000 0.248 108 I C 1.462 177.550 176.117 -0.048 0.000 1.111 108 I CA 1.531 62.807 61.300 -0.040 0.000 1.382 108 I CB -0.233 37.746 38.000 -0.034 0.000 1.060 108 I HN 0.238 nan 8.210 nan 0.000 0.418 109 E N 2.524 122.703 120.200 -0.036 0.000 2.065 109 E HA -0.116 4.235 4.350 0.001 0.000 0.201 109 E C 0.801 177.316 176.600 -0.142 0.000 1.016 109 E CA 1.345 57.703 56.400 -0.069 0.000 0.818 109 E CB -0.779 28.901 29.700 -0.034 0.000 0.749 109 E HN 0.595 nan 8.360 nan 0.000 0.453 110 L N 1.803 122.901 121.223 -0.208 0.000 2.462 110 L HA 0.102 4.443 4.340 0.001 0.000 0.272 110 L C 0.171 176.975 176.870 -0.110 0.000 1.166 110 L CA 0.185 54.909 54.840 -0.193 0.000 0.880 110 L CB 0.177 42.119 42.059 -0.196 0.000 1.142 110 L HN -0.017 nan 8.230 nan 0.000 0.473 111 E N 4.313 124.459 120.200 -0.089 0.000 2.261 111 E HA 0.169 4.519 4.350 0.001 0.000 0.308 111 E C -0.631 175.936 176.600 -0.055 0.000 1.400 111 E CA -0.155 56.207 56.400 -0.063 0.000 1.542 111 E CB 0.172 29.841 29.700 -0.051 0.000 1.369 111 E HN 0.392 nan 8.360 nan 0.000 0.493 112 K N 0.720 121.085 120.400 -0.059 0.000 2.426 112 K HA 0.258 4.579 4.320 0.001 0.000 0.251 112 K C -0.107 176.462 176.600 -0.051 0.000 0.941 112 K CA -0.689 55.568 56.287 -0.049 0.000 0.808 112 K CB 2.030 34.502 32.500 -0.047 0.000 1.265 112 K HN 0.234 nan 8.250 nan 0.000 0.432 113 S N -0.378 115.296 115.700 -0.043 0.000 2.585 113 S HA 0.132 4.603 4.470 0.001 0.000 0.273 113 S C 1.299 175.860 174.600 -0.065 0.000 1.339 113 S CA 0.188 58.358 58.200 -0.050 0.000 1.028 113 S CB 1.022 64.198 63.200 -0.040 0.000 0.906 113 S HN 0.735 nan 8.310 nan 0.000 0.528 114 G N 0.992 109.739 108.800 -0.088 0.000 2.509 114 G HA2 -0.157 3.803 3.960 0.001 0.000 0.218 114 G HA3 -0.157 3.803 3.960 0.001 0.000 0.218 114 G C 1.175 176.010 174.900 -0.107 0.000 1.124 114 G CA 0.605 45.624 45.100 -0.134 0.000 0.776 114 G HN 0.791 nan 8.290 nan 0.000 0.547 115 K N 0.568 120.932 120.400 -0.061 0.000 2.400 115 K HA 0.021 4.342 4.320 0.001 0.000 0.194 115 K C 0.164 176.770 176.600 0.010 0.000 1.033 115 K CA -0.049 56.220 56.287 -0.029 0.000 1.021 115 K CB 0.018 32.493 32.500 -0.041 0.000 0.808 115 K HN 0.323 nan 8.250 nan 0.000 0.505 116 D N 0.499 120.902 120.400 0.005 0.000 2.390 116 D HA -0.042 4.599 4.640 0.001 0.000 0.249 116 D C 0.291 176.631 176.300 0.066 0.000 1.144 116 D CA 0.089 54.106 54.000 0.028 0.000 0.880 116 D CB 1.358 42.163 40.800 0.008 0.000 1.182 116 D HN 0.140 nan 8.370 nan 0.000 0.451 117 T N 0.756 115.359 114.554 0.081 0.000 3.251 117 T HA 0.107 4.457 4.350 0.001 0.000 0.259 117 T C 0.628 175.376 174.700 0.080 0.000 0.998 117 T CA -0.864 61.304 62.100 0.113 0.000 0.905 117 T CB -0.571 68.374 68.868 0.129 0.000 1.067 117 T HN 0.422 nan 8.240 nan 0.000 0.569 118 N N 1.751 120.487 118.700 0.060 0.000 2.434 118 N HA -0.016 4.725 4.740 0.001 0.000 0.268 118 N C 1.127 176.663 175.510 0.043 0.000 1.256 118 N CA -0.206 52.871 53.050 0.046 0.000 0.914 118 N CB 0.903 39.411 38.487 0.036 0.000 1.088 118 N HN 0.268 nan 8.380 nan 0.000 0.478 119 L N 5.450 126.689 121.223 0.027 0.000 2.127 119 L HA -0.179 4.162 4.340 0.001 0.000 0.211 119 L C 1.223 178.109 176.870 0.026 0.000 1.089 119 L CA 1.899 56.739 54.840 -0.001 0.000 0.757 119 L CB -0.432 41.610 42.059 -0.028 0.000 0.899 119 L HN 0.614 nan 8.230 nan 0.000 0.434 120 N N -0.705 118.033 118.700 0.064 0.000 2.300 120 N HA -0.119 4.622 4.740 0.001 0.000 0.179 120 N C 1.371 176.938 175.510 0.096 0.000 1.016 120 N CA 1.070 54.173 53.050 0.088 0.000 0.876 120 N CB -0.168 38.372 38.487 0.089 0.000 0.979 120 N HN 0.359 nan 8.380 nan 0.000 0.432 121 D N 0.320 120.763 120.400 0.071 0.000 2.078 121 D HA -0.103 4.538 4.640 0.001 0.000 0.193 121 D C 2.056 178.439 176.300 0.139 0.000 0.990 121 D CA 0.763 54.811 54.000 0.081 0.000 0.827 121 D CB -0.648 40.175 40.800 0.039 0.000 0.975 121 D HN -0.053 nan 8.370 nan 0.000 0.451 122 V N 1.122 121.101 119.914 0.108 0.000 2.250 122 V HA -0.280 3.841 4.120 0.001 0.000 0.253 122 V C 2.630 178.747 176.094 0.037 0.000 1.065 122 V CA 1.545 63.924 62.300 0.132 0.000 1.039 122 V CB -0.600 31.200 31.823 -0.038 0.000 0.647 122 V HN 0.214 nan 8.190 nan 0.000 0.446 123 L N -1.594 119.594 121.223 -0.058 0.000 2.141 123 L HA -0.185 4.156 4.340 0.001 0.000 0.209 123 L C 2.416 179.321 176.870 0.058 0.000 1.094 123 L CA 1.768 56.571 54.840 -0.061 0.000 0.763 123 L CB -0.728 41.330 42.059 -0.001 0.000 0.908 123 L HN 0.443 nan 8.230 nan 0.000 0.437 124 Y N 0.887 121.199 120.300 0.020 0.000 2.224 124 Y HA -0.269 4.283 4.550 0.002 0.000 0.289 124 Y C 2.456 178.381 175.900 0.042 0.000 1.146 124 Y CA 1.271 59.391 58.100 0.032 0.000 1.182 124 Y CB -0.095 38.380 38.460 0.024 0.000 0.983 124 Y HN 0.100 nan 8.280 nan 0.000 0.524 125 A N 0.611 123.546 122.820 0.192 0.000 1.898 125 A HA -0.143 4.178 4.320 0.001 0.000 0.216 125 A C 2.245 179.880 177.584 0.085 0.000 1.181 125 A CA 1.864 53.986 52.037 0.141 0.000 0.620 125 A CB -1.066 18.091 19.000 0.261 0.000 0.819 125 A HN 0.572 nan 8.150 nan 0.000 0.442 126 I N -0.028 120.601 120.570 0.098 0.000 2.208 126 I HA -0.256 3.915 4.170 0.001 0.000 0.245 126 I C 1.917 178.037 176.117 0.005 0.000 1.097 126 I CA 1.513 62.848 61.300 0.058 0.000 1.363 126 I CB -0.565 37.406 38.000 -0.047 0.000 1.051 126 I HN 0.268 nan 8.210 nan 0.000 0.413 127 D N 1.215 121.576 120.400 -0.064 0.000 2.084 127 D HA -0.151 4.490 4.640 0.001 0.000 0.194 127 D C 1.410 177.629 176.300 -0.134 0.000 0.990 127 D CA 1.500 55.440 54.000 -0.100 0.000 0.826 127 D CB -0.518 40.191 40.800 -0.153 0.000 0.971 127 D HN 0.409 nan 8.370 nan 0.000 0.453 128 N N 0.529 119.077 118.700 -0.253 0.000 2.313 128 N HA 0.045 4.786 4.740 0.001 0.000 0.207 128 N C -0.130 175.383 175.510 0.006 0.000 1.141 128 N CA -0.120 52.826 53.050 -0.173 0.000 0.830 128 N CB 0.274 38.539 38.487 -0.369 0.000 1.008 128 N HN 0.226 nan 8.380 nan 0.000 0.481 129 Q N -0.219 119.588 119.800 0.011 0.000 2.249 129 Q HA 0.240 4.581 4.340 0.001 0.000 0.226 129 Q C -0.106 176.012 176.000 0.197 0.000 0.983 129 Q CA 0.263 56.088 55.803 0.037 0.000 0.930 129 Q CB 0.497 29.173 28.738 -0.103 0.000 1.193 129 Q HN 0.292 nan 8.270 nan 0.000 0.508 130 H N -0.518 118.536 119.070 -0.027 0.000 2.885 130 H HA 0.281 4.838 4.556 0.001 0.000 0.254 130 H C 0.099 175.505 175.328 0.129 0.000 1.185 130 H CA -0.092 55.987 56.048 0.051 0.000 1.029 130 H CB 0.384 30.180 29.762 0.057 0.000 1.743 130 H HN 0.629 nan 8.280 nan 0.000 0.632 131 F N 0.548 120.374 119.950 -0.206 0.000 2.149 131 F HA 0.005 4.533 4.527 0.002 0.000 0.294 131 F C 0.717 176.406 175.800 -0.186 0.000 1.095 131 F CA 0.578 58.302 58.000 -0.460 0.000 1.276 131 F CB 0.639 38.944 39.000 -1.159 0.000 1.023 131 F HN 0.019 nan 8.300 nan 0.000 0.480 132 I N 0.290 120.930 120.570 0.118 0.000 2.689 132 I HA 0.131 4.302 4.170 0.001 0.000 0.299 132 I C -0.229 175.951 176.117 0.105 0.000 1.059 132 I CA -1.106 60.287 61.300 0.155 0.000 1.055 132 I CB 1.433 39.597 38.000 0.274 0.000 1.243 132 I HN -0.044 nan 8.210 nan 0.000 0.425 133 E N 7.194 127.445 120.200 0.085 0.000 2.480 133 E HA 0.079 4.430 4.350 0.001 0.000 0.258 133 E C -2.126 174.519 176.600 0.076 0.000 0.984 133 E CA -0.459 55.972 56.400 0.051 0.000 0.930 133 E CB 0.894 30.624 29.700 0.049 0.000 0.936 133 E HN 0.256 nan 8.360 nan 0.000 0.466 134 P HA -0.249 nan 4.420 nan 0.000 0.210 134 P C 0.875 178.233 177.300 0.096 0.000 1.185 134 P CA 1.892 65.033 63.100 0.068 0.000 0.924 134 P CB 0.001 31.715 31.700 0.023 0.000 0.786 135 K N -0.098 120.351 120.400 0.082 0.000 2.077 135 K HA -0.193 4.128 4.320 0.001 0.000 0.213 135 K C 1.821 178.499 176.600 0.130 0.000 1.051 135 K CA 1.851 58.199 56.287 0.102 0.000 0.929 135 K CB -1.257 31.291 32.500 0.079 0.000 0.715 135 K HN -0.148 nan 8.250 nan 0.000 0.451 136 V N 1.134 121.120 119.914 0.121 0.000 2.231 136 V HA -0.299 3.822 4.120 0.001 0.000 0.248 136 V C 2.317 178.526 176.094 0.193 0.000 1.054 136 V CA 2.153 64.536 62.300 0.139 0.000 1.015 136 V CB -0.625 31.268 31.823 0.118 0.000 0.638 136 V HN 0.483 nan 8.190 nan 0.000 0.444 137 L N -0.021 121.326 121.223 0.207 0.000 2.079 137 L HA -0.223 4.118 4.340 0.001 0.000 0.210 137 L C 2.473 179.516 176.870 0.290 0.000 1.081 137 L CA 2.362 57.370 54.840 0.280 0.000 0.752 137 L CB -0.761 41.478 42.059 0.300 0.000 0.896 137 L HN 0.418 nan 8.230 nan 0.000 0.433 138 K N -0.927 119.602 120.400 0.214 0.000 2.026 138 K HA -0.194 4.127 4.320 0.001 0.000 0.208 138 K C 2.220 178.996 176.600 0.292 0.000 1.048 138 K CA 1.954 58.370 56.287 0.216 0.000 0.929 138 K CB -0.096 32.526 32.500 0.205 0.000 0.713 138 K HN 0.420 nan 8.250 nan 0.000 0.439 139 C N 0.292 119.748 119.300 0.259 0.000 2.429 139 C HA -0.101 4.360 4.460 0.001 0.000 0.277 139 C C 2.383 177.490 174.990 0.196 0.000 1.262 139 C CA 0.499 59.660 59.018 0.239 0.000 1.733 139 C CB -1.017 26.826 27.740 0.173 0.000 2.010 139 C HN 0.599 nan 8.230 nan 0.000 0.483 140 F N 1.205 121.194 119.950 0.065 0.000 2.069 140 F HA -0.197 4.331 4.527 0.001 0.000 0.298 140 F C 2.091 177.819 175.800 -0.119 0.000 1.113 140 F CA 2.011 60.002 58.000 -0.015 0.000 1.214 140 F CB -0.978 38.014 39.000 -0.015 0.000 0.978 140 F HN 0.286 nan 8.300 nan 0.000 0.474 141 F N -0.192 119.432 119.950 -0.544 0.000 2.087 141 F HA -0.294 4.234 4.527 0.001 0.000 0.299 141 F C 1.955 177.261 175.800 -0.823 0.000 1.100 141 F CA 2.313 59.708 58.000 -1.009 0.000 1.226 141 F CB -0.762 37.723 39.000 -0.859 0.000 0.983 141 F HN 0.109 nan 8.300 nan 0.000 0.479 142 W N 0.847 121.861 121.300 -0.477 0.000 2.378 142 W HA -0.169 4.492 4.660 0.001 0.000 0.313 142 W C 2.479 178.801 176.519 -0.328 0.000 1.197 142 W CA 0.769 57.890 57.345 -0.374 0.000 1.304 142 W CB -0.617 28.782 29.460 -0.103 0.000 1.148 142 W HN -0.062 nan 8.180 nan 0.000 0.494 143 D N 0.011 120.389 120.400 -0.037 0.000 2.154 143 D HA -0.307 4.334 4.640 0.001 0.000 0.190 143 D C 1.937 178.056 176.300 -0.301 0.000 1.003 143 D CA 2.108 56.030 54.000 -0.129 0.000 0.849 143 D CB -0.781 39.955 40.800 -0.108 0.000 0.942 143 D HN 0.153 nan 8.370 nan 0.000 0.446 144 M N -0.856 118.374 119.600 -0.616 0.000 2.229 144 M HA -0.154 4.327 4.480 0.001 0.000 0.264 144 M C 2.103 178.070 176.300 -0.555 0.000 1.063 144 M CA 1.075 55.952 55.300 -0.705 0.000 1.114 144 M CB -0.086 31.806 32.600 -1.180 0.000 1.387 144 M HN 0.002 nan 8.290 nan 0.000 0.420 145 F N 0.164 119.690 119.950 -0.706 0.000 2.113 145 F HA -0.210 4.318 4.527 0.001 0.000 0.297 145 F C 1.864 177.489 175.800 -0.292 0.000 1.103 145 F CA 1.637 59.316 58.000 -0.536 0.000 1.248 145 F CB -0.301 38.414 39.000 -0.475 0.000 0.999 145 F HN -0.112 nan 8.300 nan 0.000 0.475 146 V N 0.975 120.765 119.914 -0.207 0.000 2.250 146 V HA -0.437 3.684 4.120 0.001 0.000 0.250 146 V C 2.733 178.598 176.094 -0.382 0.000 1.060 146 V CA 2.153 64.301 62.300 -0.253 0.000 1.030 146 V CB -1.719 30.043 31.823 -0.102 0.000 0.643 146 V HN 0.532 nan 8.190 nan 0.000 0.445 147 A N -0.439 122.179 122.820 -0.336 0.000 1.883 147 A HA -0.303 4.018 4.320 0.001 0.000 0.217 147 A C 2.023 179.361 177.584 -0.410 0.000 1.186 147 A CA 2.205 54.050 52.037 -0.319 0.000 0.624 147 A CB -0.793 18.045 19.000 -0.270 0.000 0.822 147 A HN 0.555 nan 8.150 nan 0.000 0.444 148 D N -0.628 119.470 120.400 -0.503 0.000 2.133 148 D HA -0.110 4.531 4.640 0.001 0.000 0.195 148 D C 2.067 177.870 176.300 -0.830 0.000 0.997 148 D CA 1.825 55.506 54.000 -0.532 0.000 0.840 148 D CB -0.572 39.938 40.800 -0.484 0.000 0.947 148 D HN 0.437 nan 8.370 nan 0.000 0.452 149 T N 1.010 114.885 114.554 -1.131 0.000 2.665 149 T HA -0.181 4.170 4.350 0.001 0.000 0.268 149 T C 1.794 176.033 174.700 -0.769 0.000 1.035 149 T CA 0.692 61.983 62.100 -1.349 0.000 1.151 149 T CB -0.314 68.031 68.868 -0.872 0.000 0.862 149 T HN 0.045 nan 8.240 nan 0.000 0.438 150 L N 0.996 121.924 121.223 -0.491 0.000 2.005 150 L HA 0.113 4.454 4.340 0.001 0.000 0.207 150 L C 2.067 178.771 176.870 -0.277 0.000 1.072 150 L CA 1.655 56.308 54.840 -0.312 0.000 0.744 150 L CB -0.983 40.934 42.059 -0.237 0.000 0.895 150 L HN 0.279 nan 8.230 nan 0.000 0.433 151 L N -0.175 120.880 121.223 -0.282 0.000 2.478 151 L HA 0.187 4.528 4.340 0.001 0.000 0.223 151 L C 1.143 177.885 176.870 -0.214 0.000 1.140 151 L CA 0.467 55.180 54.840 -0.212 0.000 0.842 151 L CB -0.989 40.962 42.059 -0.180 0.000 0.953 151 L HN 0.518 nan 8.230 nan 0.000 0.452 152 G N 1.596 110.250 108.800 -0.243 0.000 2.367 152 G HA2 -0.305 3.656 3.960 0.001 0.000 0.295 152 G HA3 -0.305 3.656 3.960 0.001 0.000 0.295 152 G C -0.140 174.803 174.900 0.071 0.000 1.019 152 G CA -0.073 44.994 45.100 -0.056 0.000 1.224 152 G HN 0.354 nan 8.290 nan 0.000 0.510 153 N N 0.084 118.826 118.700 0.070 0.000 2.442 153 N HA 0.413 5.154 4.740 0.001 0.000 0.265 153 N C 1.066 176.677 175.510 0.169 0.000 1.138 153 N CA -0.746 52.331 53.050 0.044 0.000 0.956 153 N CB 0.090 38.531 38.487 -0.076 0.000 1.067 153 N HN 0.564 nan 8.380 nan 0.000 0.474 154 F N 0.476 120.443 119.950 0.029 0.000 2.639 154 F HA 0.481 5.009 4.527 0.001 0.000 0.302 154 F C -0.027 175.801 175.800 0.046 0.000 1.097 154 F CA -0.764 57.255 58.000 0.032 0.000 1.294 154 F CB 0.397 39.420 39.000 0.038 0.000 1.027 154 F HN 0.170 nan 8.300 nan 0.000 0.550 155 D N 1.430 121.609 120.400 -0.367 0.000 2.823 155 D HA 0.172 4.813 4.640 0.001 0.000 0.255 155 D C -0.467 175.696 176.300 -0.229 0.000 1.257 155 D CA -0.094 53.737 54.000 -0.281 0.000 0.803 155 D CB 0.440 40.963 40.800 -0.460 0.000 1.384 155 D HN 0.235 nan 8.370 nan 0.000 0.541 156 R N 1.796 122.233 120.500 -0.105 0.000 3.311 156 R HA 0.210 4.551 4.340 0.001 0.000 0.332 156 R C -0.243 176.095 176.300 0.063 0.000 1.317 156 R CA -0.515 55.530 56.100 -0.092 0.000 1.192 156 R CB -0.600 29.655 30.300 -0.075 0.000 1.454 156 R HN 0.352 nan 8.270 nan 0.000 0.605 157 H N -1.869 117.279 119.070 0.131 0.000 2.745 157 H HA 0.145 4.702 4.556 0.001 0.000 0.373 157 H C 0.222 175.687 175.328 0.228 0.000 1.226 157 H CA 0.047 56.194 56.048 0.165 0.000 1.435 157 H CB 0.543 30.361 29.762 0.093 0.000 1.461 157 H HN 0.244 nan 8.280 nan 0.000 0.616 158 N N 0.438 119.409 118.700 0.452 0.000 2.513 158 N HA -0.088 4.653 4.740 0.001 0.000 0.187 158 N C 1.325 176.921 175.510 0.143 0.000 1.056 158 N CA 0.698 53.924 53.050 0.294 0.000 0.907 158 N CB 0.053 38.676 38.487 0.227 0.000 0.954 158 N HN 0.852 nan 8.380 nan 0.000 0.445 159 G N -0.325 108.744 108.800 0.447 0.000 3.233 159 G HA2 -0.007 3.954 3.960 0.001 0.000 0.227 159 G HA3 -0.007 3.954 3.960 0.001 0.000 0.227 159 G C 0.732 175.795 174.900 0.271 0.000 1.175 159 G CA -0.156 45.160 45.100 0.360 0.000 0.781 159 G HN 0.146 nan 8.290 nan 0.000 0.542 160 N N 0.425 119.114 118.700 -0.017 0.000 2.187 160 N HA 0.196 4.937 4.740 0.001 0.000 0.212 160 N C -0.491 174.808 175.510 -0.351 0.000 1.152 160 N CA -0.387 52.514 53.050 -0.248 0.000 0.872 160 N CB 0.610 38.813 38.487 -0.473 0.000 1.025 160 N HN 0.641 nan 8.380 nan 0.000 0.514 161 W N -1.269 119.853 121.300 -0.296 0.000 3.066 161 W HA 0.733 5.394 4.660 0.001 0.000 0.330 161 W C -0.207 176.298 176.519 -0.022 0.000 1.253 161 W CA -0.975 56.213 57.345 -0.261 0.000 1.187 161 W CB 0.283 29.668 29.460 -0.125 0.000 1.434 161 W HN -0.084 nan 8.180 nan 0.000 0.572 162 G N 0.282 109.043 108.800 -0.065 0.000 2.392 162 G HA2 0.567 4.527 3.960 0.001 0.000 0.260 162 G HA3 0.567 4.527 3.960 0.001 0.000 0.260 162 G C -2.512 172.060 174.900 -0.547 0.000 1.226 162 G CA -0.948 43.913 45.100 -0.397 0.000 0.913 162 G HN 0.473 nan 8.290 nan 0.000 0.483 163 F N -0.772 119.317 119.950 0.231 0.000 2.603 163 F HA 0.809 5.336 4.527 0.001 0.000 0.317 163 F C -0.586 175.400 175.800 0.310 0.000 1.066 163 F CA -1.043 57.114 58.000 0.262 0.000 0.941 163 F CB 2.175 41.380 39.000 0.342 0.000 1.291 163 F HN 0.279 nan 8.300 nan 0.000 0.472 164 L N 2.086 123.597 121.223 0.480 0.000 2.329 164 L HA 0.666 5.007 4.340 0.001 0.000 0.279 164 L C -0.419 176.625 176.870 0.291 0.000 1.014 164 L CA -0.726 54.349 54.840 0.391 0.000 0.814 164 L CB 1.724 43.989 42.059 0.344 0.000 1.257 164 L HN 0.742 nan 8.230 nan 0.000 0.424 165 R N 2.679 123.236 120.500 0.096 0.000 2.686 165 R HA 0.957 5.297 4.340 0.001 0.000 0.283 165 R C -0.857 175.275 176.300 -0.280 0.000 0.978 165 R CA -0.585 55.340 56.100 -0.292 0.000 0.897 165 R CB 1.538 31.463 30.300 -0.624 0.000 1.192 165 R HN 0.599 nan 8.270 nan 0.000 0.457 172 Y N 1.327 121.575 120.300 -0.086 0.000 2.401 172 Y HA 0.295 4.846 4.550 0.002 0.000 0.330 172 Y C 0.006 175.945 175.900 0.065 0.000 1.071 172 Y CA -0.853 57.221 58.100 -0.042 0.000 1.049 172 Y CB 1.518 39.885 38.460 -0.155 0.000 1.239 172 Y HN -0.124 nan 8.280 nan 0.000 0.437 173 Q N 2.203 122.190 119.800 0.311 0.000 2.378 173 Q HA 0.769 5.110 4.340 0.001 0.000 0.276 173 Q C -1.169 174.998 176.000 0.277 0.000 1.083 173 Q CA -1.134 54.813 55.803 0.240 0.000 0.856 173 Q CB 2.496 31.329 28.738 0.157 0.000 1.383 173 Q HN 0.633 nan 8.270 nan 0.000 0.458 174 I N 1.658 122.297 120.570 0.115 0.000 2.529 174 I HA 0.282 4.453 4.170 0.001 0.000 0.284 174 I C 0.344 176.379 176.117 -0.138 0.000 1.082 174 I CA -0.450 60.803 61.300 -0.078 0.000 1.406 174 I CB 1.177 38.946 38.000 -0.385 0.000 1.405 174 I HN 0.776 nan 8.210 nan 0.000 0.548 175 A N 8.253 130.988 122.820 -0.141 0.000 2.406 175 A HA 0.406 4.727 4.320 0.001 0.000 0.243 175 A C -2.308 175.102 177.584 -0.290 0.000 1.082 175 A CA -1.048 50.872 52.037 -0.196 0.000 0.786 175 A CB -0.478 18.528 19.000 0.010 0.000 1.029 175 A HN 0.435 nan 8.150 nan 0.000 0.495 176 P HA 0.180 nan 4.420 nan 0.000 0.269 176 P C -0.396 176.889 177.300 -0.024 0.000 1.215 176 P CA -0.097 62.827 63.100 -0.294 0.000 0.780 176 P CB 0.217 31.618 31.700 -0.498 0.000 0.898 177 I N 3.040 123.651 120.570 0.068 0.000 2.775 177 I HA -0.014 4.157 4.170 0.001 0.000 0.290 177 I C 0.701 176.922 176.117 0.173 0.000 1.203 177 I CA 1.247 62.597 61.300 0.083 0.000 1.433 177 I CB -0.638 37.379 38.000 0.029 0.000 1.354 177 I HN 0.331 nan 8.210 nan 0.000 0.579 178 F N 2.139 122.145 119.950 0.093 0.000 2.980 178 F HA 0.512 5.040 4.527 0.001 0.000 0.335 178 F C 0.413 176.236 175.800 0.038 0.000 1.210 178 F CA -1.349 56.709 58.000 0.098 0.000 0.986 178 F CB 0.074 39.205 39.000 0.218 0.000 1.469 178 F HN 0.300 nan 8.300 nan 0.000 0.519 179 D N -0.082 120.530 120.400 0.353 0.000 2.702 179 D HA -0.209 4.432 4.640 0.001 0.000 0.233 179 D C 0.185 176.470 176.300 -0.024 0.000 1.164 179 D CA 0.475 54.570 54.000 0.159 0.000 0.638 179 D CB -1.196 39.716 40.800 0.187 0.000 1.041 179 D HN 0.688 nan 8.370 nan 0.000 0.422 180 C N -0.154 119.134 119.300 -0.019 0.000 2.305 180 C HA 0.391 4.851 4.460 0.001 0.000 0.361 180 C C 2.196 177.165 174.990 -0.035 0.000 1.312 180 C CA 0.083 59.062 59.018 -0.065 0.000 1.705 180 C CB -0.964 26.738 27.740 -0.065 0.000 1.882 180 C HN 0.567 nan 8.230 nan 0.000 0.587 181 G N -0.086 108.700 108.800 -0.023 0.000 2.920 181 G HA2 -0.014 3.946 3.960 0.001 0.000 0.208 181 G HA3 -0.014 3.946 3.960 0.001 0.000 0.208 181 G C 1.036 175.937 174.900 0.002 0.000 1.159 181 G CA 0.296 45.402 45.100 0.009 0.000 0.784 181 G HN 0.548 nan 8.290 nan 0.000 0.535 182 S N -0.016 115.625 115.700 -0.099 0.000 2.537 182 S HA 0.313 4.784 4.470 0.001 0.000 0.246 182 S C 0.120 174.680 174.600 -0.067 0.000 1.036 182 S CA -0.619 57.436 58.200 -0.242 0.000 1.041 182 S CB -0.086 62.706 63.200 -0.678 0.000 0.799 182 S HN 0.351 nan 8.310 nan 0.000 0.456 183 C N 0.477 119.793 119.300 0.027 0.000 2.771 183 C HA 0.584 5.045 4.460 0.001 0.000 0.333 183 C C 0.358 175.358 174.990 0.017 0.000 1.267 183 C CA -1.489 57.530 59.018 0.001 0.000 1.721 183 C CB 0.283 27.990 27.740 -0.056 0.000 2.222 183 C HN 0.642 nan 8.230 nan 0.000 0.485 184 L N 0.361 121.509 121.223 -0.125 0.000 3.895 184 L HA -0.228 4.113 4.340 0.001 0.000 0.511 184 L C -0.534 176.429 176.870 0.155 0.000 1.222 184 L CA 0.213 55.016 54.840 -0.062 0.000 0.739 184 L CB -2.142 39.968 42.059 0.085 0.000 1.425 184 L HN 0.932 nan 8.230 nan 0.000 0.817 185 Y N -1.974 118.455 120.300 0.215 0.000 3.037 185 Y HA -0.199 4.352 4.550 0.001 0.000 0.204 185 Y C -0.403 175.662 175.900 0.275 0.000 1.275 185 Y CA 0.250 58.491 58.100 0.235 0.000 1.066 185 Y CB -1.676 36.950 38.460 0.277 0.000 1.305 185 Y HN 0.453 nan 8.280 nan 0.000 0.499 186 P HA -0.209 nan 4.420 nan 0.000 0.226 186 P C 0.721 178.192 177.300 0.285 0.000 1.146 186 P CA 1.745 65.038 63.100 0.322 0.000 0.773 186 P CB 0.285 32.173 31.700 0.313 0.000 0.772 187 Q N 0.518 120.479 119.800 0.268 0.000 2.049 187 Q HA 0.086 4.427 4.340 0.001 0.000 0.198 187 Q C 1.331 177.436 176.000 0.175 0.000 0.971 187 Q CA 0.782 56.697 55.803 0.187 0.000 0.833 187 Q CB -0.758 28.060 28.738 0.133 0.000 0.896 187 Q HN 0.148 nan 8.270 nan 0.000 0.434 188 A N 2.563 125.513 122.820 0.216 0.000 2.450 188 A HA 0.219 4.540 4.320 0.001 0.000 0.255 188 A C -0.257 177.377 177.584 0.084 0.000 1.096 188 A CA -0.466 51.616 52.037 0.074 0.000 0.778 188 A CB 0.033 19.002 19.000 -0.052 0.000 1.031 188 A HN 0.320 nan 8.150 nan 0.000 0.494 189 D N 1.216 121.613 120.400 -0.005 0.000 2.588 189 D HA 0.248 4.889 4.640 0.001 0.000 0.268 189 D C -0.097 176.115 176.300 -0.147 0.000 1.176 189 D CA -0.438 53.573 54.000 0.017 0.000 1.080 189 D CB 0.122 40.946 40.800 0.038 0.000 1.186 189 D HN 0.282 nan 8.370 nan 0.000 0.619 190 D N -0.736 119.614 120.400 -0.085 0.000 2.144 190 D HA -0.089 4.552 4.640 0.001 0.000 0.200 190 D C 2.096 178.301 176.300 -0.160 0.000 0.978 190 D CA 0.804 54.718 54.000 -0.143 0.000 0.833 190 D CB -0.385 40.384 40.800 -0.052 0.000 0.961 190 D HN 0.197 nan 8.370 nan 0.000 0.470 191 V N 0.597 120.449 119.914 -0.104 0.000 2.370 191 V HA -0.230 3.891 4.120 0.001 0.000 0.252 191 V C 2.333 178.347 176.094 -0.132 0.000 1.068 191 V CA 1.289 63.535 62.300 -0.091 0.000 1.061 191 V CB -0.354 31.436 31.823 -0.055 0.000 0.656 191 V HN 0.119 nan 8.190 nan 0.000 0.455 192 V N -2.385 117.417 119.914 -0.187 0.000 3.235 192 V HA -0.114 4.007 4.120 0.001 0.000 0.259 192 V C 2.261 178.092 176.094 -0.438 0.000 1.133 192 V CA 1.179 63.335 62.300 -0.240 0.000 1.128 192 V CB -0.094 31.610 31.823 -0.199 0.000 0.757 192 V HN 0.611 nan 8.190 nan 0.000 0.469 193 C N -0.502 118.458 119.300 -0.566 0.000 2.466 193 C HA -0.113 4.347 4.460 0.001 0.000 0.278 193 C C 2.877 177.655 174.990 -0.354 0.000 1.288 193 C CA 0.976 59.534 59.018 -0.767 0.000 1.722 193 C CB -0.431 26.891 27.740 -0.697 0.000 2.017 193 C HN 0.510 nan 8.230 nan 0.000 0.488 194 Q N 1.134 120.801 119.800 -0.222 0.000 2.016 194 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 194 Q C 2.191 178.128 176.000 -0.106 0.000 0.978 194 Q CA 1.555 57.286 55.803 -0.120 0.000 0.833 194 Q CB -0.424 28.262 28.738 -0.086 0.000 0.895 194 Q HN 0.583 nan 8.270 nan 0.000 0.427 195 K N -0.826 119.501 120.400 -0.122 0.000 2.127 195 K HA -0.181 4.140 4.320 0.001 0.000 0.208 195 K C 1.615 178.170 176.600 -0.075 0.000 1.047 195 K CA 1.591 57.826 56.287 -0.088 0.000 0.927 195 K CB 0.061 32.507 32.500 -0.090 0.000 0.716 195 K HN 0.105 nan 8.250 nan 0.000 0.450 196 V N 0.477 120.323 119.914 -0.114 0.000 2.436 196 V HA -0.102 4.019 4.120 0.001 0.000 0.240 196 V C 2.044 178.140 176.094 0.004 0.000 1.040 196 V CA 0.828 63.099 62.300 -0.047 0.000 1.052 196 V CB -0.255 31.558 31.823 -0.017 0.000 0.707 196 V HN 0.270 nan 8.190 nan 0.000 0.469 197 L N 0.677 121.912 121.223 0.019 0.000 2.450 197 L HA -0.172 4.169 4.340 0.001 0.000 0.225 197 L C 2.207 179.088 176.870 0.018 0.000 1.145 197 L CA 1.177 56.049 54.840 0.053 0.000 0.801 197 L CB -0.299 41.800 42.059 0.067 0.000 0.924 197 L HN 0.446 nan 8.230 nan 0.000 0.447 198 S N -1.172 114.527 115.700 -0.002 0.000 2.338 198 S HA -0.026 4.445 4.470 0.001 0.000 0.197 198 S C 0.825 175.424 174.600 -0.000 0.000 0.990 198 S CA -0.263 57.935 58.200 -0.003 0.000 0.920 198 S CB -0.364 62.829 63.200 -0.012 0.000 0.903 198 S HN 0.322 nan 8.310 nan 0.000 0.542 199 N N 1.943 120.642 118.700 -0.002 0.000 2.429 199 N HA 0.058 4.799 4.740 0.001 0.000 0.271 199 N C -0.088 175.424 175.510 0.004 0.000 1.272 199 N CA -0.118 52.933 53.050 0.002 0.000 0.921 199 N CB 0.032 38.522 38.487 0.004 0.000 1.128 199 N HN 0.211 nan 8.380 nan 0.000 0.481 200 I N 2.548 123.121 120.570 0.004 0.000 3.528 200 I HA -0.043 4.128 4.170 0.001 0.000 0.298 200 I C 0.874 176.995 176.117 0.007 0.000 1.281 200 I CA 0.591 61.894 61.300 0.005 0.000 1.269 200 I CB -0.089 37.914 38.000 0.005 0.000 1.013 200 I HN 0.505 nan 8.210 nan 0.000 0.512 201 D N -0.730 119.676 120.400 0.009 0.000 2.455 201 D HA -0.037 4.604 4.640 0.001 0.000 0.228 201 D C 1.920 178.234 176.300 0.024 0.000 1.070 201 D CA 0.327 54.336 54.000 0.015 0.000 0.881 201 D CB 0.421 41.230 40.800 0.016 0.000 1.087 201 D HN 0.204 nan 8.370 nan 0.000 0.498 202 E N 0.585 120.798 120.200 0.021 0.000 2.107 202 E HA -0.024 4.327 4.350 0.001 0.000 0.191 202 E C 2.076 178.665 176.600 -0.018 0.000 0.982 202 E CA 0.522 56.939 56.400 0.028 0.000 0.809 202 E CB -0.160 29.555 29.700 0.025 0.000 0.756 202 E HN 0.219 nan 8.360 nan 0.000 0.459 203 L N 0.197 121.405 121.223 -0.025 0.000 2.109 203 L HA -0.126 4.215 4.340 0.001 0.000 0.207 203 L C 2.019 178.848 176.870 -0.069 0.000 1.086 203 L CA 1.202 56.008 54.840 -0.056 0.000 0.760 203 L CB -0.263 41.780 42.059 -0.026 0.000 0.910 203 L HN 0.181 nan 8.230 nan 0.000 0.437 204 N N 0.419 119.111 118.700 -0.013 0.000 2.120 204 N HA -0.157 4.584 4.740 0.001 0.000 0.188 204 N C 1.797 177.352 175.510 0.075 0.000 1.024 204 N CA 1.507 54.589 53.050 0.053 0.000 0.852 204 N CB -0.125 38.394 38.487 0.053 0.000 1.003 204 N HN 0.470 nan 8.380 nan 0.000 0.424 205 A N 1.296 124.112 122.820 -0.008 0.000 1.865 205 A HA -0.123 4.198 4.320 0.001 0.000 0.217 205 A C 2.111 179.453 177.584 -0.404 0.000 1.191 205 A CA 1.271 53.278 52.037 -0.051 0.000 0.623 205 A CB -0.534 18.513 19.000 0.078 0.000 0.826 205 A HN 0.330 nan 8.150 nan 0.000 0.444 206 R N -0.722 119.385 120.500 -0.656 0.000 2.293 206 R HA 0.029 4.370 4.340 0.001 0.000 0.219 206 R C 1.398 177.497 176.300 -0.336 0.000 1.091 206 R CA 1.051 56.608 56.100 -0.904 0.000 1.004 206 R CB -0.323 29.627 30.300 -0.583 0.000 0.865 206 R HN 0.587 nan 8.270 nan 0.000 0.469 207 I N -1.537 118.906 120.570 -0.211 0.000 3.708 207 I HA -0.071 4.099 4.170 0.001 0.000 0.302 207 I C 0.746 176.675 176.117 -0.315 0.000 1.255 207 I CA 0.676 61.840 61.300 -0.226 0.000 1.362 207 I CB 0.347 38.155 38.000 -0.319 0.000 1.100 207 I HN 0.082 nan 8.210 nan 0.000 0.434 208 Y N 0.028 120.313 120.300 -0.025 0.000 2.453 208 Y HA 0.206 4.756 4.550 0.001 0.000 0.247 208 Y C 1.461 177.430 175.900 0.114 0.000 1.124 208 Y CA -0.014 58.114 58.100 0.047 0.000 1.243 208 Y CB 0.239 38.700 38.460 0.001 0.000 1.213 208 Y HN 0.131 nan 8.280 nan 0.000 0.523 209 N N -1.475 117.367 118.700 0.237 0.000 3.013 209 N HA 0.073 4.814 4.740 0.001 0.000 0.250 209 N C 1.255 177.053 175.510 0.479 0.000 0.997 209 N CA 0.068 53.328 53.050 0.351 0.000 1.052 209 N CB -0.354 38.399 38.487 0.443 0.000 1.663 209 N HN -0.007 nan 8.380 nan 0.000 0.641 210 F N 1.732 121.741 119.950 0.097 0.000 2.134 210 F HA 0.090 4.618 4.527 0.003 0.000 0.299 210 F C -1.195 174.629 175.800 0.040 0.000 1.097 210 F CA -0.044 57.992 58.000 0.060 0.000 1.264 210 F CB -1.326 37.714 39.000 0.066 0.000 1.001 210 F HN -0.162 nan 8.300 nan 0.000 0.479 211 P HA 0.258 nan 4.420 nan 0.000 0.291 211 P C -1.035 176.331 177.300 0.110 0.000 1.340 211 P CA 0.277 63.473 63.100 0.161 0.000 0.799 211 P CB 1.238 33.011 31.700 0.122 0.000 0.917 212 Q N 1.187 121.003 119.800 0.026 0.000 2.315 212 Q HA 0.376 4.717 4.340 0.001 0.000 0.273 212 Q C -0.511 175.356 176.000 -0.221 0.000 1.053 212 Q CA -0.683 55.001 55.803 -0.198 0.000 0.817 212 Q CB 2.120 30.831 28.738 -0.045 0.000 1.326 212 Q HN 0.307 nan 8.270 nan 0.000 0.423 213 S N 2.497 117.866 115.700 -0.551 0.000 2.546 213 S HA -0.022 4.449 4.470 0.001 0.000 0.290 213 S C 1.084 175.655 174.600 -0.048 0.000 1.262 213 S CA -0.184 57.873 58.200 -0.237 0.000 1.083 213 S CB 0.200 63.287 63.200 -0.189 0.000 0.859 213 S HN 0.669 nan 8.310 nan 0.000 0.495 214 I N 5.765 126.361 120.570 0.043 0.000 2.908 214 I HA -0.011 4.159 4.170 0.001 0.000 0.271 214 I C 0.724 176.881 176.117 0.066 0.000 1.275 214 I CA 0.803 62.151 61.300 0.079 0.000 1.446 214 I CB -0.289 37.781 38.000 0.116 0.000 1.092 214 I HN 0.657 nan 8.210 nan 0.000 0.482 215 L N 1.299 122.547 121.223 0.042 0.000 2.439 215 L HA 0.129 4.470 4.340 0.001 0.000 0.269 215 L C 0.342 177.215 176.870 0.005 0.000 1.179 215 L CA 0.211 55.068 54.840 0.028 0.000 0.828 215 L CB 0.233 42.283 42.059 -0.015 0.000 1.106 215 L HN 0.046 nan 8.230 nan 0.000 0.467 216 K N 1.200 121.611 120.400 0.019 0.000 2.316 216 K HA 0.335 4.656 4.320 0.001 0.000 0.251 216 K C -0.980 175.641 176.600 0.034 0.000 0.934 216 K CA -0.945 55.359 56.287 0.028 0.000 0.802 216 K CB 1.966 34.489 32.500 0.038 0.000 1.171 216 K HN 0.548 nan 8.250 nan 0.000 0.426 217 D N -0.070 120.360 120.400 0.051 0.000 2.440 217 D HA 0.033 4.674 4.640 0.001 0.000 0.269 217 D C 0.103 176.439 176.300 0.061 0.000 1.249 217 D CA -0.210 53.835 54.000 0.076 0.000 1.055 217 D CB 0.439 41.301 40.800 0.102 0.000 1.104 217 D HN 0.326 nan 8.370 nan 0.000 0.561 218 D N -1.661 118.777 120.400 0.063 0.000 2.363 218 D HA -0.012 4.629 4.640 0.001 0.000 0.226 218 D C 0.331 176.653 176.300 0.038 0.000 1.020 218 D CA 0.344 54.372 54.000 0.046 0.000 0.892 218 D CB -0.351 40.476 40.800 0.045 0.000 0.900 218 D HN 0.257 nan 8.370 nan 0.000 0.531 219 N N 0.755 119.481 118.700 0.042 0.000 2.370 219 N HA -0.010 4.731 4.740 0.001 0.000 0.198 219 N C -0.499 175.031 175.510 0.033 0.000 1.156 219 N CA 0.071 53.143 53.050 0.036 0.000 0.839 219 N CB 0.128 38.639 38.487 0.039 0.000 0.989 219 N HN -0.020 nan 8.380 nan 0.000 0.468 220 D N 0.133 120.554 120.400 0.034 0.000 2.697 220 D HA -0.203 4.438 4.640 0.001 0.000 0.238 220 D C -0.902 175.419 176.300 0.035 0.000 1.152 220 D CA 1.052 55.071 54.000 0.032 0.000 0.666 220 D CB -0.613 40.201 40.800 0.024 0.000 1.037 220 D HN 0.217 nan 8.370 nan 0.000 0.423 221 K N 0.507 120.931 120.400 0.040 0.000 2.502 221 K HA 0.341 4.662 4.320 0.001 0.000 0.257 221 K C 0.069 176.695 176.600 0.043 0.000 0.938 221 K CA -1.035 55.278 56.287 0.042 0.000 0.819 221 K CB 1.559 34.085 32.500 0.043 0.000 1.333 221 K HN -0.035 nan 8.250 nan 0.000 0.434 222 K N 1.313 121.737 120.400 0.040 0.000 2.402 222 K HA 0.086 4.407 4.320 0.001 0.000 0.265 222 K C 0.151 176.764 176.600 0.022 0.000 0.978 222 K CA 0.404 56.707 56.287 0.026 0.000 0.913 222 K CB 0.307 32.823 32.500 0.027 0.000 0.954 222 K HN 0.389 nan 8.250 nan 0.000 0.511 223 I N 2.222 122.779 120.570 -0.021 0.000 2.336 223 I HA 0.035 4.206 4.170 0.001 0.000 0.292 223 I C 0.251 176.341 176.117 -0.045 0.000 0.991 223 I CA -0.686 60.608 61.300 -0.010 0.000 1.227 223 I CB 1.299 39.245 38.000 -0.090 0.000 1.366 223 I HN 0.571 nan 8.210 nan 0.000 0.466 224 N N 5.557 124.305 118.700 0.080 0.000 2.458 224 N HA 0.022 4.763 4.740 0.001 0.000 0.270 224 N C 0.520 176.166 175.510 0.226 0.000 1.102 224 N CA 0.129 53.248 53.050 0.114 0.000 0.967 224 N CB 0.884 39.489 38.487 0.197 0.000 1.078 224 N HN 0.366 nan 8.380 nan 0.000 0.471 225 Y N 3.559 123.980 120.300 0.201 0.000 2.128 225 Y HA -0.255 4.296 4.550 0.002 0.000 0.284 225 Y C 1.974 178.019 175.900 0.241 0.000 1.154 225 Y CA 1.512 59.722 58.100 0.183 0.000 1.149 225 Y CB -0.920 37.564 38.460 0.040 0.000 0.976 225 Y HN 0.706 nan 8.280 nan 0.000 0.505 226 Y N 1.050 121.510 120.300 0.266 0.000 2.109 226 Y HA -0.206 4.345 4.550 0.001 0.000 0.285 226 Y C 2.009 178.043 175.900 0.222 0.000 1.131 226 Y CA 1.890 60.107 58.100 0.195 0.000 1.121 226 Y CB -0.782 37.766 38.460 0.146 0.000 0.987 226 Y HN 0.103 nan 8.280 nan 0.000 0.495 227 D N 0.143 120.588 120.400 0.075 0.000 2.160 227 D HA -0.290 4.351 4.640 0.001 0.000 0.189 227 D C 1.978 178.264 176.300 -0.023 0.000 1.003 227 D CA 2.273 56.246 54.000 -0.045 0.000 0.846 227 D CB -0.939 39.952 40.800 0.151 0.000 0.949 227 D HN 0.445 nan 8.370 nan 0.000 0.446 228 F N 0.440 120.412 119.950 0.036 0.000 2.051 228 F HA -0.143 4.385 4.527 0.001 0.000 0.296 228 F C 2.097 177.924 175.800 0.045 0.000 1.122 228 F CA 0.909 58.953 58.000 0.073 0.000 1.201 228 F CB -0.374 38.736 39.000 0.184 0.000 0.978 228 F HN -0.065 nan 8.300 nan 0.000 0.472 229 L N 0.577 122.013 121.223 0.356 0.000 2.191 229 L HA -0.154 4.187 4.340 0.001 0.000 0.212 229 L C 2.516 179.358 176.870 -0.047 0.000 1.103 229 L CA 2.357 57.346 54.840 0.249 0.000 0.769 229 L CB -1.101 41.137 42.059 0.298 0.000 0.908 229 L HN 0.518 nan 8.230 nan 0.000 0.438 230 T N -4.845 109.611 114.554 -0.163 0.000 3.009 230 T HA -0.078 4.273 4.350 0.001 0.000 0.258 230 T C 1.580 176.148 174.700 -0.220 0.000 1.063 230 T CA 0.817 62.787 62.100 -0.217 0.000 1.139 230 T CB -0.140 68.485 68.868 -0.406 0.000 0.890 230 T HN 0.461 nan 8.240 nan 0.000 0.471 231 Q N 1.031 120.670 119.800 -0.269 0.000 2.281 231 Q HA 0.243 4.584 4.340 0.001 0.000 0.215 231 Q C 0.804 176.630 176.000 -0.290 0.000 0.867 231 Q CA -0.004 55.655 55.803 -0.240 0.000 0.940 231 Q CB 0.723 29.339 28.738 -0.204 0.000 1.111 231 Q HN 0.469 nan 8.270 nan 0.000 0.513 232 T N 0.459 114.760 114.554 -0.421 0.000 2.897 232 T HA 0.128 4.479 4.350 0.001 0.000 0.294 232 T C 0.348 174.877 174.700 -0.285 0.000 1.004 232 T CA -0.377 61.443 62.100 -0.467 0.000 1.106 232 T CB 0.474 68.863 68.868 -0.798 0.000 0.949 232 T HN 0.092 nan 8.240 nan 0.000 0.520 233 N N 4.461 123.032 118.700 -0.214 0.000 2.546 233 N HA 0.068 4.809 4.740 0.001 0.000 0.286 233 N C -0.465 174.963 175.510 -0.137 0.000 1.259 233 N CA -0.275 52.684 53.050 -0.152 0.000 0.939 233 N CB 0.117 38.540 38.487 -0.107 0.000 1.243 233 N HN 0.558 nan 8.380 nan 0.000 0.511 234 N N 1.942 120.531 118.700 -0.184 0.000 2.401 234 N HA 0.018 4.758 4.740 0.001 0.000 0.255 234 N C 1.121 176.515 175.510 -0.193 0.000 1.110 234 N CA -0.064 52.884 53.050 -0.169 0.000 0.949 234 N CB 1.011 39.362 38.487 -0.226 0.000 1.110 234 N HN -0.065 nan 8.380 nan 0.000 0.490 235 K N 2.915 123.246 120.400 -0.114 0.000 2.160 235 K HA -0.138 4.183 4.320 0.001 0.000 0.206 235 K C 0.358 176.884 176.600 -0.123 0.000 1.047 235 K CA 1.411 57.640 56.287 -0.097 0.000 0.930 235 K CB 0.246 32.718 32.500 -0.046 0.000 0.720 235 K HN 0.654 nan 8.250 nan 0.000 0.450 236 D N -0.465 119.846 120.400 -0.149 0.000 2.183 236 D HA -0.110 4.531 4.640 0.001 0.000 0.205 236 D C 2.065 178.097 176.300 -0.448 0.000 0.962 236 D CA 0.599 54.507 54.000 -0.153 0.000 0.849 236 D CB -0.293 40.539 40.800 0.053 0.000 0.978 236 D HN 0.212 nan 8.370 nan 0.000 0.488 237 C N 1.573 120.315 119.300 -0.930 0.000 2.455 237 C HA -0.112 4.349 4.460 0.001 0.000 0.281 237 C C 2.932 177.626 174.990 -0.492 0.000 1.237 237 C CA 0.514 58.763 59.018 -1.283 0.000 1.726 237 C CB -1.225 25.594 27.740 -1.535 0.000 2.068 237 C HN 0.238 nan 8.230 nan 0.000 0.466 238 L N 0.726 121.742 121.223 -0.346 0.000 2.043 238 L HA -0.174 4.167 4.340 0.001 0.000 0.212 238 L C 2.295 179.096 176.870 -0.115 0.000 1.075 238 L CA 2.409 57.142 54.840 -0.178 0.000 0.752 238 L CB -1.304 40.660 42.059 -0.159 0.000 0.891 238 L HN 0.370 nan 8.230 nan 0.000 0.432 239 D N 0.109 120.433 120.400 -0.127 0.000 2.203 239 D HA -0.209 4.431 4.640 0.001 0.000 0.199 239 D C 2.120 178.404 176.300 -0.027 0.000 0.997 239 D CA 1.532 55.495 54.000 -0.063 0.000 0.863 239 D CB 0.069 40.836 40.800 -0.055 0.000 0.928 239 D HN 0.397 nan 8.370 nan 0.000 0.458 240 A N -0.126 122.668 122.820 -0.044 0.000 1.898 240 A HA -0.011 4.310 4.320 0.001 0.000 0.214 240 A C 2.116 179.712 177.584 0.019 0.000 1.183 240 A CA 0.386 52.432 52.037 0.014 0.000 0.622 240 A CB -0.693 18.349 19.000 0.071 0.000 0.824 240 A HN 0.298 nan 8.150 nan 0.000 0.444 241 L N -0.380 120.848 121.223 0.009 0.000 2.013 241 L HA -0.222 4.119 4.340 0.001 0.000 0.212 241 L C 2.512 179.439 176.870 0.094 0.000 1.073 241 L CA 1.748 56.616 54.840 0.047 0.000 0.753 241 L CB -0.367 41.720 42.059 0.046 0.000 0.890 241 L HN 0.454 nan 8.230 nan 0.000 0.432 242 L N -0.312 120.971 121.223 0.100 0.000 2.013 242 L HA -0.310 4.031 4.340 0.001 0.000 0.212 242 L C 2.864 179.795 176.870 0.100 0.000 1.073 242 L CA 1.829 56.755 54.840 0.144 0.000 0.753 242 L CB -0.430 41.673 42.059 0.073 0.000 0.890 242 L HN 0.322 nan 8.230 nan 0.000 0.432 243 R N -0.133 120.402 120.500 0.058 0.000 2.148 243 R HA -0.162 4.179 4.340 0.001 0.000 0.227 243 R C 2.007 178.323 176.300 0.027 0.000 1.103 243 R CA 1.169 57.294 56.100 0.042 0.000 0.983 243 R CB 0.081 30.402 30.300 0.035 0.000 0.874 243 R HN 0.307 nan 8.270 nan 0.000 0.451 244 I N -0.542 120.039 120.570 0.019 0.000 2.429 244 I HA -0.159 4.011 4.170 0.001 0.000 0.247 244 I C 1.917 178.016 176.117 -0.031 0.000 1.099 244 I CA 0.755 62.046 61.300 -0.015 0.000 1.422 244 I CB -1.625 36.353 38.000 -0.037 0.000 1.112 244 I HN 0.102 nan 8.210 nan 0.000 0.430 245 Y N 3.488 123.671 120.300 -0.196 0.000 2.062 245 Y HA -0.222 4.328 4.550 0.001 0.000 0.273 245 Y C -0.545 175.231 175.900 -0.205 0.000 1.206 245 Y CA 2.685 60.598 58.100 -0.312 0.000 1.125 245 Y CB -1.885 36.103 38.460 -0.786 0.000 0.951 245 Y HN 0.158 nan 8.280 nan 0.000 0.501 246 P HA -0.059 nan 4.420 nan 0.000 0.251 246 P C 0.299 177.559 177.300 -0.068 0.000 1.251 246 P CA 1.424 64.507 63.100 -0.029 0.000 0.763 246 P CB -0.062 31.659 31.700 0.035 0.000 1.067 247 R N -1.035 119.406 120.500 -0.100 0.000 2.487 247 R HA 0.287 4.628 4.340 0.001 0.000 0.272 247 R C 0.961 177.189 176.300 -0.120 0.000 0.928 247 R CA -0.272 55.777 56.100 -0.085 0.000 1.077 247 R CB 0.312 30.578 30.300 -0.055 0.000 1.265 247 R HN 0.178 nan 8.270 nan 0.000 0.537 248 I N 3.147 123.600 120.570 -0.195 0.000 2.737 248 I HA -0.074 4.097 4.170 0.001 0.000 0.293 248 I C 0.169 176.173 176.117 -0.187 0.000 1.056 248 I CA 0.334 61.499 61.300 -0.225 0.000 2.394 248 I CB -0.496 37.278 38.000 -0.377 0.000 1.586 248 I HN -0.072 nan 8.210 nan 0.000 1.074 249 D N 4.431 124.762 120.400 -0.116 0.000 2.359 249 D HA 0.008 4.649 4.640 0.001 0.000 0.250 249 D C 1.111 177.387 176.300 -0.040 0.000 1.264 249 D CA -0.142 53.812 54.000 -0.078 0.000 0.911 249 D CB 0.914 41.683 40.800 -0.051 0.000 1.056 249 D HN 0.254 nan 8.370 nan 0.000 0.499 250 M N 3.221 122.803 119.600 -0.030 0.000 2.229 250 M HA -0.124 4.357 4.480 0.001 0.000 0.264 250 M C 1.312 177.691 176.300 0.132 0.000 1.063 250 M CA 0.833 56.168 55.300 0.059 0.000 1.114 250 M CB -0.844 31.780 32.600 0.040 0.000 1.387 250 M HN 0.320 nan 8.290 nan 0.000 0.420 251 N N 0.547 119.272 118.700 0.042 0.000 2.216 251 N HA -0.124 4.617 4.740 0.001 0.000 0.183 251 N C 1.641 177.190 175.510 0.064 0.000 1.017 251 N CA 1.013 54.086 53.050 0.038 0.000 0.861 251 N CB -0.312 38.169 38.487 -0.010 0.000 0.986 251 N HN 0.389 nan 8.380 nan 0.000 0.428 252 K N 0.545 120.966 120.400 0.036 0.000 2.148 252 K HA 0.066 4.387 4.320 0.001 0.000 0.204 252 K C 1.829 178.451 176.600 0.037 0.000 1.050 252 K CA 0.679 56.982 56.287 0.025 0.000 0.942 252 K CB -0.020 32.481 32.500 0.001 0.000 0.724 252 K HN 0.062 nan 8.250 nan 0.000 0.446 253 I N -0.067 120.532 120.570 0.049 0.000 2.193 253 I HA -0.217 3.954 4.170 0.001 0.000 0.240 253 I C 1.836 177.982 176.117 0.048 0.000 1.084 253 I CA 1.240 62.552 61.300 0.020 0.000 1.365 253 I CB -0.175 37.813 38.000 -0.021 0.000 1.064 253 I HN 0.232 nan 8.210 nan 0.000 0.410 254 H N -0.639 118.484 119.070 0.089 0.000 2.422 254 H HA -0.179 4.377 4.556 0.001 0.000 0.298 254 H C 2.492 177.960 175.328 0.234 0.000 1.098 254 H CA 1.799 57.995 56.048 0.246 0.000 1.315 254 H CB -0.115 29.754 29.762 0.180 0.000 1.382 254 H HN 0.222 nan 8.280 nan 0.000 0.523 255 S N -0.153 115.677 115.700 0.216 0.000 2.356 255 S HA -0.139 4.331 4.470 0.001 0.000 0.223 255 S C 2.178 176.839 174.600 0.102 0.000 1.032 255 S CA 1.289 59.569 58.200 0.133 0.000 1.005 255 S CB -0.334 62.908 63.200 0.071 0.000 0.867 255 S HN 0.394 nan 8.310 nan 0.000 0.449 256 I N 1.414 122.020 120.570 0.060 0.000 2.208 256 I HA -0.213 3.957 4.170 0.001 0.000 0.245 256 I C 2.195 178.361 176.117 0.081 0.000 1.097 256 I CA 1.406 62.724 61.300 0.030 0.000 1.363 256 I CB -0.466 37.523 38.000 -0.018 0.000 1.051 256 I HN 0.389 nan 8.210 nan 0.000 0.413 257 I N 0.375 120.972 120.570 0.046 0.000 2.076 257 I HA -0.335 3.836 4.170 0.001 0.000 0.237 257 I C 2.257 178.414 176.117 0.066 0.000 1.059 257 I CA 1.482 62.773 61.300 -0.016 0.000 1.317 257 I CB -0.781 37.025 38.000 -0.323 0.000 1.037 257 I HN 0.218 nan 8.210 nan 0.000 0.398 258 D N 1.406 121.913 120.400 0.179 0.000 2.230 258 D HA -0.210 4.431 4.640 0.001 0.000 0.189 258 D C 1.471 177.828 176.300 0.096 0.000 1.006 258 D CA 1.538 55.646 54.000 0.180 0.000 0.853 258 D CB -0.602 40.306 40.800 0.180 0.000 0.959 258 D HN 0.378 nan 8.370 nan 0.000 0.449 259 N N 0.678 119.428 118.700 0.083 0.000 2.471 259 N HA -0.030 4.711 4.740 0.001 0.000 0.205 259 N C -0.317 175.229 175.510 0.061 0.000 1.251 259 N CA 0.266 53.348 53.050 0.053 0.000 0.843 259 N CB 0.091 38.606 38.487 0.046 0.000 1.044 259 N HN 0.149 nan 8.380 nan 0.000 0.461 260 T N 2.069 116.670 114.554 0.079 0.000 2.761 260 T HA 0.243 4.594 4.350 0.001 0.000 0.296 260 T C -2.394 172.286 174.700 -0.034 0.000 0.934 260 T CA -1.392 60.747 62.100 0.066 0.000 1.091 260 T CB 1.307 70.260 68.868 0.142 0.000 0.896 260 T HN 0.026 nan 8.240 nan 0.000 0.515 261 P HA 0.308 nan 4.420 nan 0.000 0.271 261 P C 0.097 177.416 177.300 0.033 0.000 1.218 261 P CA -0.397 62.556 63.100 -0.246 0.000 0.780 261 P CB -0.004 31.451 31.700 -0.408 0.000 0.901 262 F N -2.523 117.448 119.950 0.035 0.000 2.840 262 F HA -0.201 4.327 4.527 0.001 0.000 0.310 262 F C 0.449 176.264 175.800 0.025 0.000 0.688 262 F CA 0.495 58.547 58.000 0.087 0.000 1.286 262 F CB -1.795 37.336 39.000 0.218 0.000 1.612 262 F HN 0.342 nan 8.300 nan 0.000 0.335 263 M N 1.235 120.874 119.600 0.066 0.000 2.180 263 M HA 0.353 4.834 4.480 0.001 0.000 0.350 263 M C 0.630 176.892 176.300 -0.065 0.000 1.125 263 M CA -0.318 54.913 55.300 -0.115 0.000 1.031 263 M CB 1.636 34.164 32.600 -0.120 0.000 1.623 263 M HN 0.179 nan 8.290 nan 0.000 0.451 264 S N 3.226 118.871 115.700 -0.093 0.000 2.558 264 S HA 0.023 4.494 4.470 0.001 0.000 0.288 264 S C 0.871 175.496 174.600 0.042 0.000 1.318 264 S CA -0.047 58.154 58.200 0.001 0.000 1.056 264 S CB 0.691 63.913 63.200 0.036 0.000 0.853 264 S HN 0.702 nan 8.310 nan 0.000 0.505 265 E N 1.749 121.976 120.200 0.045 0.000 2.150 265 E HA -0.093 4.258 4.350 0.001 0.000 0.193 265 E C 1.647 178.297 176.600 0.083 0.000 0.985 265 E CA 0.811 57.249 56.400 0.062 0.000 0.814 265 E CB -0.369 29.360 29.700 0.049 0.000 0.752 265 E HN 0.834 nan 8.360 nan 0.000 0.466 266 I N 0.084 120.694 120.570 0.067 0.000 2.353 266 I HA -0.209 3.962 4.170 0.001 0.000 0.248 266 I C 2.114 178.287 176.117 0.093 0.000 1.119 266 I CA 1.627 62.960 61.300 0.056 0.000 1.417 266 I CB -0.378 37.622 38.000 0.000 0.000 1.078 266 I HN 0.048 nan 8.210 nan 0.000 0.421 267 H N 0.640 119.727 119.070 0.029 0.000 2.321 267 H HA -0.114 4.443 4.556 0.001 0.000 0.300 267 H C 2.206 177.595 175.328 0.103 0.000 1.087 267 H CA 1.988 58.088 56.048 0.087 0.000 1.319 267 H CB 0.100 29.843 29.762 -0.033 0.000 1.379 267 H HN 0.239 nan 8.280 nan 0.000 0.501 268 K N 0.014 120.522 120.400 0.180 0.000 2.103 268 K HA -0.201 4.120 4.320 0.001 0.000 0.207 268 K C 2.000 178.645 176.600 0.076 0.000 1.048 268 K CA 1.893 58.223 56.287 0.071 0.000 0.930 268 K CB -0.014 32.542 32.500 0.094 0.000 0.716 268 K HN 0.664 nan 8.250 nan 0.000 0.444 269 E N -0.254 120.061 120.200 0.193 0.000 2.385 269 E HA -0.112 4.239 4.350 0.001 0.000 0.194 269 E C 1.766 178.468 176.600 0.171 0.000 1.013 269 E CA 0.187 56.739 56.400 0.253 0.000 0.866 269 E CB -0.314 29.505 29.700 0.198 0.000 0.832 269 E HN 0.221 nan 8.360 nan 0.000 0.500 270 F N 1.930 121.871 119.950 -0.016 0.000 2.269 270 F HA 0.019 4.547 4.527 0.001 0.000 0.301 270 F C 1.477 177.235 175.800 -0.070 0.000 1.082 270 F CA 1.131 59.080 58.000 -0.085 0.000 1.360 270 F CB 0.101 38.977 39.000 -0.206 0.000 1.041 270 F HN -0.027 nan 8.300 nan 0.000 0.512 271 L N -1.105 119.974 121.223 -0.241 0.000 2.145 271 L HA -0.069 4.272 4.340 0.001 0.000 0.201 271 L C 2.384 179.078 176.870 -0.293 0.000 1.075 271 L CA 0.905 55.534 54.840 -0.352 0.000 0.773 271 L CB -1.075 40.843 42.059 -0.236 0.000 0.936 271 L HN 0.032 nan 8.230 nan 0.000 0.451 272 H N -0.539 118.454 119.070 -0.128 0.000 2.394 272 H HA -0.181 4.376 4.556 0.001 0.000 0.297 272 H C 2.252 177.578 175.328 -0.004 0.000 1.113 272 H CA 1.928 57.913 56.048 -0.105 0.000 1.277 272 H CB -0.213 29.661 29.762 0.186 0.000 1.370 272 H HN 0.241 nan 8.280 nan 0.000 0.506 273 T N 0.686 115.277 114.554 0.063 0.000 2.588 273 T HA -0.178 4.173 4.350 0.001 0.000 0.261 273 T C 2.050 176.693 174.700 -0.096 0.000 1.069 273 T CA 1.379 63.476 62.100 -0.004 0.000 1.172 273 T CB -0.172 68.673 68.868 -0.038 0.000 0.863 273 T HN 0.189 nan 8.240 nan 0.000 0.408 274 M N 0.733 120.178 119.600 -0.258 0.000 2.260 274 M HA 0.013 4.494 4.480 0.001 0.000 0.261 274 M C 2.143 178.358 176.300 -0.142 0.000 1.066 274 M CA 1.229 56.370 55.300 -0.265 0.000 1.082 274 M CB -1.335 30.984 32.600 -0.468 0.000 1.388 274 M HN 0.247 nan 8.290 nan 0.000 0.419 275 L N -1.102 120.037 121.223 -0.141 0.000 2.168 275 L HA -0.132 4.209 4.340 0.001 0.000 0.203 275 L C 2.017 178.858 176.870 -0.049 0.000 1.078 275 L CA 0.583 55.352 54.840 -0.119 0.000 0.780 275 L CB -0.460 41.480 42.059 -0.200 0.000 0.939 275 L HN 0.189 nan 8.230 nan 0.000 0.451 276 D N 0.012 120.427 120.400 0.025 0.000 2.117 276 D HA -0.169 4.472 4.640 0.001 0.000 0.197 276 D C 2.033 178.340 176.300 0.012 0.000 0.987 276 D CA 0.904 54.947 54.000 0.072 0.000 0.829 276 D CB 0.032 40.908 40.800 0.128 0.000 0.961 276 D HN 0.226 nan 8.370 nan 0.000 0.460 277 E N 0.953 121.144 120.200 -0.015 0.000 2.068 277 E HA -0.218 4.133 4.350 0.001 0.000 0.207 277 E C 2.190 178.755 176.600 -0.058 0.000 1.032 277 E CA 1.117 57.493 56.400 -0.040 0.000 0.839 277 E CB -0.333 29.326 29.700 -0.068 0.000 0.758 277 E HN 0.395 nan 8.360 nan 0.000 0.457 278 R N 0.506 120.964 120.500 -0.071 0.000 2.148 278 R HA -0.069 4.271 4.340 0.001 0.000 0.223 278 R C 2.337 178.602 176.300 -0.059 0.000 1.088 278 R CA 1.169 57.217 56.100 -0.087 0.000 0.985 278 R CB -0.167 30.073 30.300 -0.100 0.000 0.880 278 R HN -0.024 nan 8.270 nan 0.000 0.451 279 K N 1.386 121.762 120.400 -0.039 0.000 2.002 279 K HA -0.116 4.205 4.320 0.001 0.000 0.209 279 K C 2.096 178.714 176.600 0.029 0.000 1.048 279 K CA 2.277 58.553 56.287 -0.018 0.000 0.930 279 K CB -0.262 32.227 32.500 -0.017 0.000 0.714 279 K HN 0.129 nan 8.250 nan 0.000 0.438 280 S N -0.334 115.382 115.700 0.026 0.000 2.395 280 S HA -0.006 4.465 4.470 0.001 0.000 0.225 280 S C 1.870 176.498 174.600 0.046 0.000 1.027 280 S CA 0.700 58.929 58.200 0.049 0.000 0.965 280 S CB -0.190 63.032 63.200 0.037 0.000 0.812 280 S HN 0.323 nan 8.310 nan 0.000 0.482 281 K N 0.269 120.673 120.400 0.007 0.000 2.243 281 K HA 0.336 4.656 4.320 0.001 0.000 0.201 281 K C 1.598 178.191 176.600 -0.012 0.000 1.051 281 K CA 0.842 57.118 56.287 -0.019 0.000 0.970 281 K CB -0.006 32.442 32.500 -0.086 0.000 0.755 281 K HN 0.447 nan 8.250 nan 0.000 0.465 282 I N -0.179 120.395 120.570 0.007 0.000 3.518 282 I HA -0.063 4.108 4.170 0.001 0.000 0.260 282 I C 1.763 177.943 176.117 0.105 0.000 1.148 282 I CA 0.088 61.435 61.300 0.079 0.000 1.440 282 I CB 0.097 38.103 38.000 0.011 0.000 1.485 282 I HN -0.060 nan 8.210 nan 0.000 0.456 283 I N 1.363 121.977 120.570 0.072 0.000 2.315 283 I HA -0.225 3.946 4.170 0.001 0.000 0.248 283 I C 1.973 178.231 176.117 0.234 0.000 1.117 283 I CA 1.643 63.019 61.300 0.127 0.000 1.404 283 I CB -1.213 36.845 38.000 0.097 0.000 1.071 283 I HN 0.251 nan 8.210 nan 0.000 0.419 284 D N 1.360 121.897 120.400 0.228 0.000 2.078 284 D HA -0.118 4.523 4.640 0.001 0.000 0.193 284 D C 2.446 178.816 176.300 0.116 0.000 0.990 284 D CA 1.127 55.256 54.000 0.215 0.000 0.827 284 D CB -0.498 40.410 40.800 0.180 0.000 0.975 284 D HN 0.115 nan 8.370 nan 0.000 0.451 285 V N 1.387 121.376 119.914 0.124 0.000 2.370 285 V HA -0.275 3.846 4.120 0.001 0.000 0.252 285 V C 2.435 178.578 176.094 0.082 0.000 1.068 285 V CA 2.051 64.427 62.300 0.125 0.000 1.061 285 V CB -0.948 31.011 31.823 0.227 0.000 0.656 285 V HN 0.214 nan 8.190 nan 0.000 0.455 286 A N -1.451 121.420 122.820 0.084 0.000 1.935 286 A HA -0.160 4.161 4.320 0.001 0.000 0.214 286 A C 2.257 179.834 177.584 -0.011 0.000 1.178 286 A CA 1.327 53.384 52.037 0.033 0.000 0.640 286 A CB -0.758 18.275 19.000 0.056 0.000 0.825 286 A HN 0.677 nan 8.150 nan 0.000 0.447 287 H N 0.210 119.193 119.070 -0.146 0.000 2.326 287 H HA -0.107 4.450 4.556 0.001 0.000 0.301 287 H C 2.046 177.215 175.328 -0.265 0.000 1.081 287 H CA 1.933 57.800 56.048 -0.301 0.000 1.334 287 H CB 0.051 29.368 29.762 -0.741 0.000 1.385 287 H HN 0.450 nan 8.280 nan 0.000 0.504 288 T N 0.925 115.333 114.554 -0.243 0.000 2.597 288 T HA -0.260 4.091 4.350 0.001 0.000 0.267 288 T C 2.060 176.632 174.700 -0.213 0.000 1.053 288 T CA 1.982 63.946 62.100 -0.227 0.000 1.165 288 T CB -0.433 68.381 68.868 -0.091 0.000 0.863 288 T HN 0.378 nan 8.240 nan 0.000 0.427 289 R N 1.539 121.955 120.500 -0.140 0.000 2.159 289 R HA -0.022 4.319 4.340 0.001 0.000 0.237 289 R C 2.383 178.587 176.300 -0.159 0.000 1.131 289 R CA 1.348 57.375 56.100 -0.122 0.000 0.982 289 R CB -0.531 29.718 30.300 -0.085 0.000 0.868 289 R HN 0.402 nan 8.270 nan 0.000 0.453 290 A N 1.149 123.839 122.820 -0.216 0.000 1.845 290 A HA -0.117 4.204 4.320 0.001 0.000 0.215 290 A C 2.143 179.584 177.584 -0.239 0.000 1.195 290 A CA 1.678 53.583 52.037 -0.220 0.000 0.616 290 A CB -0.583 18.280 19.000 -0.229 0.000 0.832 290 A HN 0.375 nan 8.150 nan 0.000 0.443 291 I N -0.380 119.980 120.570 -0.350 0.000 2.163 291 I HA -0.307 3.864 4.170 0.001 0.000 0.243 291 I C 2.442 178.459 176.117 -0.167 0.000 1.085 291 I CA 1.845 62.988 61.300 -0.262 0.000 1.347 291 I CB -0.651 37.169 38.000 -0.301 0.000 1.044 291 I HN 0.544 nan 8.210 nan 0.000 0.408 292 E N 1.244 121.347 120.200 -0.161 0.000 2.164 292 E HA -0.278 4.073 4.350 0.001 0.000 0.206 292 E C 1.875 178.419 176.600 -0.093 0.000 1.032 292 E CA 1.704 58.037 56.400 -0.111 0.000 0.832 292 E CB -0.082 29.557 29.700 -0.102 0.000 0.742 292 E HN 0.354 nan 8.360 nan 0.000 0.460 293 L N 0.821 121.984 121.223 -0.101 0.000 2.599 293 L HA 0.086 4.426 4.340 0.001 0.000 0.230 293 L C 0.286 177.112 176.870 -0.072 0.000 1.141 293 L CA 0.470 55.260 54.840 -0.083 0.000 0.877 293 L CB 0.340 42.346 42.059 -0.089 0.000 1.009 293 L HN -0.121 nan 8.230 nan 0.000 0.447 294 S N -0.349 115.307 115.700 -0.074 0.000 2.525 294 S HA 0.421 4.892 4.470 0.001 0.000 0.278 294 S C 0.239 174.809 174.600 -0.050 0.000 1.234 294 S CA -0.710 57.455 58.200 -0.058 0.000 1.058 294 S CB 1.333 64.499 63.200 -0.058 0.000 0.983 294 S HN -0.058 nan 8.310 nan 0.000 0.495 295 L N 0.000 121.199 121.223 -0.040 0.000 2.949 295 L HA 0.000 4.341 4.340 0.001 0.000 0.249 295 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 295 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502