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 1qyd_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKKSRVLIVG GTGYIGKRIV NASISLGHPT YVLFRPEVVS NIDKVQMLLY DATA SEQUENCE FKQLGAKLIE ASLDDHQRLV DALKQVDVVI SALAGGVLSH HILEQLKLVE DATA SEQUENCE AIKEAGNIKR FLPSEFGMDP DIMEHALQPG SITFIDKRKV RRAIEAASIP DATA SEQUENCE YTYVSSNMFA GYFAGSLAQL DGHMMPPRDK VLIYGDGNVK GIWVDEDDVG DATA SEQUENCE TYTIKSIDDP QTLNKTMYIR PPMNILSQKE VIQIWERLSE QNLDKIYISS DATA SEQUENCE QDFLADMKDK SYEEKIVRCH LYQIFFRGDL YNFEIGPNAI EATKLYPEVK DATA SEQUENCE YVTMDSYLER YV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 54.010 54.000 0.016 0.000 0.868 2 D CB 0.000 40.821 40.800 0.036 0.000 0.688 3 K N 0.607 120.977 120.400 -0.050 0.000 2.166 3 K HA 0.664 4.983 4.320 -0.002 0.000 0.245 3 K C -0.655 175.762 176.600 -0.306 0.000 0.967 3 K CA -0.948 55.252 56.287 -0.146 0.000 0.863 3 K CB 2.157 34.593 32.500 -0.108 0.000 1.107 3 K HN -0.099 nan 8.250 nan 0.000 0.436 4 K N 1.777 122.052 120.400 -0.210 0.000 2.300 4 K HA 0.244 4.562 4.320 -0.002 0.000 0.264 4 K C -1.063 175.442 176.600 -0.159 0.000 1.083 4 K CA -0.376 55.805 56.287 -0.177 0.000 0.958 4 K CB 1.244 33.696 32.500 -0.080 0.000 1.318 4 K HN 0.576 nan 8.250 nan 0.000 0.448 5 S N 1.880 117.454 115.700 -0.209 0.000 2.595 5 S HA 0.479 4.948 4.470 -0.002 0.000 0.281 5 S C -0.669 173.953 174.600 0.036 0.000 1.117 5 S CA -1.050 57.123 58.200 -0.045 0.000 0.873 5 S CB 1.956 65.188 63.200 0.052 0.000 1.108 5 S HN 0.463 nan 8.310 nan 0.000 0.477 6 R N 1.527 122.061 120.500 0.058 0.000 2.288 6 R HA 0.572 4.910 4.340 -0.002 0.000 0.326 6 R C -0.764 175.558 176.300 0.036 0.000 0.959 6 R CA -0.567 55.571 56.100 0.064 0.000 0.834 6 R CB 1.444 31.743 30.300 -0.002 0.000 1.157 6 R HN 0.540 nan 8.270 nan 0.000 0.470 7 V N 1.721 121.701 119.914 0.110 0.000 2.581 7 V HA 0.624 4.743 4.120 -0.002 0.000 0.303 7 V C -0.931 175.196 176.094 0.055 0.000 1.041 7 V CA -1.038 61.309 62.300 0.078 0.000 0.907 7 V CB 1.732 33.617 31.823 0.103 0.000 0.994 7 V HN 0.531 nan 8.190 nan 0.000 0.442 8 L N 6.010 127.243 121.223 0.015 0.000 2.319 8 L HA 0.714 5.053 4.340 -0.002 0.000 0.281 8 L C -0.686 176.225 176.870 0.068 0.000 1.005 8 L CA -0.279 54.575 54.840 0.024 0.000 0.828 8 L CB 1.066 43.094 42.059 -0.052 0.000 1.227 8 L HN 0.741 nan 8.230 nan 0.000 0.415 9 I N 5.846 126.458 120.570 0.070 0.000 2.362 9 I HA 0.485 4.654 4.170 -0.002 0.000 0.289 9 I C -0.481 175.684 176.117 0.079 0.000 0.994 9 I CA -0.759 60.577 61.300 0.061 0.000 1.158 9 I CB 1.869 39.863 38.000 -0.009 0.000 1.315 9 I HN 0.411 nan 8.210 nan 0.000 0.451 10 V N 6.246 126.223 119.914 0.105 0.000 2.513 10 V HA 0.839 4.958 4.120 -0.002 0.000 0.299 10 V C 0.730 176.891 176.094 0.111 0.000 1.035 10 V CA 0.615 62.984 62.300 0.114 0.000 0.889 10 V CB 1.111 33.004 31.823 0.118 0.000 0.988 10 V HN 1.020 nan 8.190 nan 0.000 0.440 11 G N 4.609 113.469 108.800 0.101 0.000 2.241 11 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 11 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 11 G C 1.121 176.042 174.900 0.036 0.000 0.998 11 G CA 0.273 45.414 45.100 0.069 0.000 0.621 11 G HN 1.972 nan 8.290 nan 0.000 0.519 12 G N 0.577 109.404 108.800 0.045 0.000 2.615 12 G HA2 0.159 4.118 3.960 -0.002 0.000 0.213 12 G HA3 0.159 4.118 3.960 -0.002 0.000 0.213 12 G C 1.546 176.548 174.900 0.170 0.000 1.135 12 G CA 2.215 47.333 45.100 0.029 0.000 0.772 12 G HN 1.478 nan 8.290 nan 0.000 0.542 13 T N -2.513 112.130 114.554 0.147 0.000 3.065 13 T HA 0.352 4.701 4.350 -0.002 0.000 0.252 13 T C 1.552 176.262 174.700 0.017 0.000 1.099 13 T CA 0.288 62.479 62.100 0.152 0.000 1.063 13 T CB 0.528 69.435 68.868 0.066 0.000 0.948 13 T HN 0.227 nan 8.240 nan 0.000 0.506 14 G N 0.466 109.220 108.800 -0.077 0.000 2.583 14 G HA2 0.366 4.325 3.960 -0.002 0.000 0.275 14 G HA3 0.366 4.325 3.960 -0.002 0.000 0.275 14 G C 0.402 175.201 174.900 -0.168 0.000 1.342 14 G CA -0.293 44.633 45.100 -0.290 0.000 1.030 14 G HN 0.355 nan 8.290 nan 0.000 0.520 15 Y N -0.623 119.686 120.300 0.016 0.000 2.092 15 Y HA 0.033 4.582 4.550 -0.002 0.000 0.282 15 Y C 2.503 178.335 175.900 -0.114 0.000 1.126 15 Y CA 0.834 58.934 58.100 -0.000 0.000 1.111 15 Y CB -1.023 37.492 38.460 0.093 0.000 0.987 15 Y HN 0.268 nan 8.280 nan 0.000 0.489 16 I N 1.420 122.008 120.570 0.031 0.000 2.546 16 I HA 0.019 4.187 4.170 -0.002 0.000 0.255 16 I C 2.363 178.336 176.117 -0.242 0.000 1.163 16 I CA 1.136 62.263 61.300 -0.288 0.000 1.457 16 I CB -0.942 36.752 38.000 -0.510 0.000 1.092 16 I HN 0.296 nan 8.210 nan 0.000 0.434 17 G N 0.570 109.272 108.800 -0.164 0.000 2.469 17 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.219 17 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.219 17 G C 1.732 176.604 174.900 -0.046 0.000 1.150 17 G CA 1.020 46.047 45.100 -0.121 0.000 0.763 17 G HN 0.414 nan 8.290 nan 0.000 0.561 18 K N -0.127 120.316 120.400 0.071 0.000 2.209 18 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 18 K C 2.621 179.294 176.600 0.122 0.000 1.048 18 K CA 0.858 57.290 56.287 0.242 0.000 0.940 18 K CB -0.056 32.609 32.500 0.276 0.000 0.729 18 K HN 0.085 nan 8.250 nan 0.000 0.451 19 R N 0.649 121.157 120.500 0.012 0.000 2.075 19 R HA 0.082 4.421 4.340 -0.002 0.000 0.226 19 R C 2.034 178.313 176.300 -0.034 0.000 1.114 19 R CA 0.928 57.021 56.100 -0.011 0.000 0.972 19 R CB -0.307 29.955 30.300 -0.063 0.000 0.869 19 R HN 0.130 nan 8.270 nan 0.000 0.437 20 I N -0.368 120.152 120.570 -0.083 0.000 2.113 20 I HA -0.285 3.884 4.170 -0.002 0.000 0.238 20 I C 1.976 178.039 176.117 -0.091 0.000 1.070 20 I CA 1.225 62.479 61.300 -0.078 0.000 1.332 20 I CB -0.464 37.473 38.000 -0.106 0.000 1.044 20 I HN -0.076 nan 8.210 nan 0.000 0.402 21 V N 1.183 121.009 119.914 -0.147 0.000 2.231 21 V HA -0.369 3.750 4.120 -0.002 0.000 0.250 21 V C 2.278 178.275 176.094 -0.162 0.000 1.058 21 V CA 2.391 64.529 62.300 -0.270 0.000 1.022 21 V CB -0.896 30.508 31.823 -0.698 0.000 0.640 21 V HN 0.527 nan 8.190 nan 0.000 0.445 22 N N -0.237 118.447 118.700 -0.026 0.000 2.381 22 N HA -0.082 4.656 4.740 -0.002 0.000 0.182 22 N C 1.763 177.276 175.510 0.005 0.000 1.025 22 N CA 1.273 54.346 53.050 0.039 0.000 0.888 22 N CB 0.040 38.607 38.487 0.135 0.000 0.965 22 N HN 0.507 nan 8.380 nan 0.000 0.438 23 A N 0.140 122.947 122.820 -0.021 0.000 1.877 23 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 23 A C 2.519 180.067 177.584 -0.059 0.000 1.186 23 A CA 1.592 53.606 52.037 -0.039 0.000 0.620 23 A CB -0.859 18.108 19.000 -0.055 0.000 0.822 23 A HN 0.296 nan 8.150 nan 0.000 0.443 24 S N -0.102 115.547 115.700 -0.086 0.000 2.369 24 S HA -0.213 4.255 4.470 -0.002 0.000 0.225 24 S C 1.852 176.474 174.600 0.037 0.000 1.043 24 S CA 1.835 59.988 58.200 -0.079 0.000 1.074 24 S CB -0.592 62.574 63.200 -0.057 0.000 0.962 24 S HN 0.522 nan 8.310 nan 0.000 0.433 25 I N 1.593 122.168 120.570 0.009 0.000 2.099 25 I HA -0.208 3.961 4.170 -0.002 0.000 0.239 25 I C 2.635 178.775 176.117 0.038 0.000 1.066 25 I CA 1.625 62.937 61.300 0.021 0.000 1.324 25 I CB -0.720 37.270 38.000 -0.017 0.000 1.037 25 I HN 0.376 nan 8.210 nan 0.000 0.401 26 S N 0.865 116.583 115.700 0.029 0.000 2.469 26 S HA -0.062 4.406 4.470 -0.002 0.000 0.238 26 S C 1.526 176.153 174.600 0.044 0.000 0.998 26 S CA 0.825 59.044 58.200 0.033 0.000 0.957 26 S CB -0.577 62.639 63.200 0.027 0.000 0.764 26 S HN 0.433 nan 8.310 nan 0.000 0.514 27 L N 1.142 122.405 121.223 0.067 0.000 2.848 27 L HA 0.411 4.750 4.340 -0.002 0.000 0.240 27 L C 1.560 178.559 176.870 0.214 0.000 1.232 27 L CA 0.165 55.067 54.840 0.104 0.000 1.031 27 L CB -0.204 41.891 42.059 0.060 0.000 1.338 27 L HN 0.544 nan 8.230 nan 0.000 0.509 28 G N -0.864 108.028 108.800 0.153 0.000 2.176 28 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.253 28 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.253 28 G C 0.028 174.943 174.900 0.026 0.000 0.979 28 G CA -0.155 44.989 45.100 0.074 0.000 0.641 28 G HN 0.480 nan 8.290 nan 0.000 0.530 29 H N 1.863 120.939 119.070 0.009 0.000 2.767 29 H HA 0.421 4.976 4.556 -0.002 0.000 0.316 29 H C -2.018 173.329 175.328 0.032 0.000 1.059 29 H CA -1.490 54.572 56.048 0.023 0.000 1.461 29 H CB 0.838 30.614 29.762 0.023 0.000 1.475 29 H HN 0.101 nan 8.280 nan 0.000 0.531 30 P HA -0.042 nan 4.420 nan 0.000 0.259 30 P C -0.481 176.947 177.300 0.213 0.000 1.211 30 P CA 0.204 63.371 63.100 0.112 0.000 0.810 30 P CB 0.148 31.916 31.700 0.113 0.000 0.815 31 T N 4.408 119.042 114.554 0.134 0.000 2.794 31 T HA 0.439 4.787 4.350 -0.002 0.000 0.280 31 T C -0.499 174.273 174.700 0.119 0.000 0.987 31 T CA -0.054 62.140 62.100 0.157 0.000 0.993 31 T CB 0.446 69.337 68.868 0.039 0.000 0.939 31 T HN 0.111 nan 8.240 nan 0.000 0.449 32 Y N 1.101 121.395 120.300 -0.010 0.000 2.393 32 Y HA 0.603 5.152 4.550 -0.002 0.000 0.341 32 Y C -0.175 175.723 175.900 -0.003 0.000 0.988 32 Y CA -1.259 56.844 58.100 0.006 0.000 1.078 32 Y CB 1.610 40.081 38.460 0.018 0.000 1.203 32 Y HN 0.281 nan 8.280 nan 0.000 0.453 33 V N 5.245 125.265 119.914 0.177 0.000 2.380 33 V HA 0.277 4.396 4.120 -0.002 0.000 0.286 33 V C -0.515 175.723 176.094 0.239 0.000 1.015 33 V CA -0.878 61.506 62.300 0.140 0.000 0.834 33 V CB 1.616 33.468 31.823 0.049 0.000 1.009 33 V HN 0.660 nan 8.190 nan 0.000 0.428 34 L N 7.154 128.485 121.223 0.180 0.000 2.360 34 L HA 0.552 4.891 4.340 -0.002 0.000 0.276 34 L C -0.599 176.413 176.870 0.238 0.000 1.121 34 L CA 0.061 54.989 54.840 0.147 0.000 0.845 34 L CB 0.284 42.390 42.059 0.078 0.000 1.143 34 L HN 0.684 nan 8.230 nan 0.000 0.452 35 F N 2.722 122.712 119.950 0.066 0.000 2.565 35 F HA 0.777 5.303 4.527 -0.002 0.000 0.313 35 F C -0.170 175.663 175.800 0.054 0.000 1.091 35 F CA -1.399 56.639 58.000 0.064 0.000 0.915 35 F CB 0.773 39.818 39.000 0.074 0.000 1.208 35 F HN 0.323 nan 8.300 nan 0.000 0.453 36 R N 1.520 122.141 120.500 0.201 0.000 3.064 36 R HA 0.303 4.642 4.340 -0.002 0.000 0.280 36 R C -2.446 173.920 176.300 0.111 0.000 1.182 36 R CA -1.552 54.611 56.100 0.104 0.000 1.155 36 R CB -1.052 29.329 30.300 0.135 0.000 1.112 36 R HN 0.560 nan 8.270 nan 0.000 0.564 37 P HA 0.236 nan 4.420 nan 0.000 0.291 37 P C -0.965 176.406 177.300 0.119 0.000 1.378 37 P CA 0.120 63.290 63.100 0.117 0.000 0.853 37 P CB 1.083 32.822 31.700 0.064 0.000 1.002 38 E N 2.973 123.262 120.200 0.147 0.000 3.451 38 E HA 0.046 4.395 4.350 -0.002 0.000 0.263 38 E C 0.610 177.264 176.600 0.090 0.000 1.087 38 E CA 0.097 56.558 56.400 0.102 0.000 1.287 38 E CB 0.634 30.386 29.700 0.087 0.000 1.227 38 E HN 0.261 nan 8.360 nan 0.000 0.390 39 V N -2.414 117.565 119.914 0.109 0.000 3.506 39 V HA 0.302 4.420 4.120 -0.002 0.000 0.263 39 V C 0.993 177.116 176.094 0.048 0.000 1.203 39 V CA -0.028 62.316 62.300 0.073 0.000 1.133 39 V CB 0.688 32.588 31.823 0.129 0.000 0.802 39 V HN 0.057 nan 8.190 nan 0.000 0.459 40 V N 2.440 122.386 119.914 0.053 0.000 2.381 40 V HA 0.341 4.460 4.120 -0.002 0.000 0.257 40 V C 1.310 177.420 176.094 0.027 0.000 1.057 40 V CA 1.300 63.624 62.300 0.039 0.000 1.013 40 V CB -0.249 31.601 31.823 0.044 0.000 1.069 40 V HN 0.872 nan 8.190 nan 0.000 0.484 41 S N 3.543 119.254 115.700 0.018 0.000 2.981 41 S HA -0.256 4.212 4.470 -0.002 0.000 0.274 41 S C 0.558 175.159 174.600 0.002 0.000 1.297 41 S CA 1.546 59.752 58.200 0.009 0.000 1.266 41 S CB -1.314 61.892 63.200 0.010 0.000 1.542 41 S HN 0.931 nan 8.310 nan 0.000 0.674 42 N N 0.356 119.057 118.700 0.002 0.000 2.801 42 N HA 0.451 5.190 4.740 -0.002 0.000 0.235 42 N C 0.860 176.353 175.510 -0.028 0.000 1.069 42 N CA -0.371 52.672 53.050 -0.012 0.000 0.946 42 N CB 0.241 38.724 38.487 -0.007 0.000 1.212 42 N HN 0.178 nan 8.380 nan 0.000 0.509 43 I N 0.610 121.162 120.570 -0.030 0.000 2.493 43 I HA -0.179 3.990 4.170 -0.002 0.000 0.254 43 I C 1.572 177.652 176.117 -0.061 0.000 1.160 43 I CA 1.014 62.289 61.300 -0.041 0.000 1.445 43 I CB -0.248 37.731 38.000 -0.035 0.000 1.086 43 I HN 0.486 nan 8.210 nan 0.000 0.433 44 D N 1.343 121.708 120.400 -0.059 0.000 2.103 44 D HA -0.171 4.468 4.640 -0.002 0.000 0.199 44 D C 2.069 178.310 176.300 -0.098 0.000 0.978 44 D CA 0.921 54.877 54.000 -0.074 0.000 0.829 44 D CB -0.139 40.627 40.800 -0.057 0.000 0.981 44 D HN 0.281 nan 8.370 nan 0.000 0.464 45 K N 1.661 122.010 120.400 -0.086 0.000 2.026 45 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 45 K C 2.208 178.715 176.600 -0.155 0.000 1.048 45 K CA 0.770 56.996 56.287 -0.102 0.000 0.929 45 K CB -0.402 32.061 32.500 -0.063 0.000 0.713 45 K HN -0.024 nan 8.250 nan 0.000 0.439 46 V N 1.539 121.365 119.914 -0.145 0.000 2.295 46 V HA -0.233 3.885 4.120 -0.002 0.000 0.246 46 V C 2.406 178.403 176.094 -0.162 0.000 1.049 46 V CA 1.848 64.040 62.300 -0.181 0.000 1.024 46 V CB -0.466 31.288 31.823 -0.116 0.000 0.648 46 V HN 0.418 nan 8.190 nan 0.000 0.447 47 Q N -1.435 118.289 119.800 -0.126 0.000 2.364 47 Q HA -0.162 4.177 4.340 -0.002 0.000 0.207 47 Q C 2.029 177.954 176.000 -0.125 0.000 0.970 47 Q CA 1.293 57.034 55.803 -0.104 0.000 0.888 47 Q CB -0.124 28.561 28.738 -0.089 0.000 0.951 47 Q HN 0.539 nan 8.270 nan 0.000 0.469 48 M N -0.066 119.405 119.600 -0.214 0.000 2.216 48 M HA -0.010 4.468 4.480 -0.002 0.000 0.264 48 M C 1.533 177.525 176.300 -0.513 0.000 1.080 48 M CA 1.377 56.438 55.300 -0.399 0.000 1.153 48 M CB -0.117 32.205 32.600 -0.463 0.000 1.356 48 M HN 0.145 nan 8.290 nan 0.000 0.432 49 L N -0.422 120.627 121.223 -0.289 0.000 2.013 49 L HA -0.263 4.076 4.340 -0.002 0.000 0.212 49 L C 2.229 179.066 176.870 -0.055 0.000 1.073 49 L CA 0.918 55.703 54.840 -0.092 0.000 0.753 49 L CB -1.067 40.812 42.059 -0.300 0.000 0.890 49 L HN 0.277 nan 8.230 nan 0.000 0.432 50 L N -1.206 119.962 121.223 -0.093 0.000 2.081 50 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 50 L C 2.395 179.256 176.870 -0.015 0.000 1.080 50 L CA 1.755 56.572 54.840 -0.039 0.000 0.754 50 L CB -1.133 40.905 42.059 -0.035 0.000 0.893 50 L HN 0.232 nan 8.230 nan 0.000 0.433 51 Y N -0.597 119.620 120.300 -0.139 0.000 2.145 51 Y HA -0.249 4.300 4.550 -0.002 0.000 0.286 51 Y C 2.441 178.334 175.900 -0.012 0.000 1.145 51 Y CA 1.185 59.207 58.100 -0.130 0.000 1.148 51 Y CB -0.736 37.573 38.460 -0.252 0.000 0.981 51 Y HN 0.127 nan 8.280 nan 0.000 0.507 52 F N 0.516 120.293 119.950 -0.289 0.000 2.091 52 F HA -0.288 4.238 4.527 -0.002 0.000 0.299 52 F C 2.686 178.333 175.800 -0.254 0.000 1.103 52 F CA 1.555 59.379 58.000 -0.295 0.000 1.228 52 F CB -0.286 38.642 39.000 -0.120 0.000 0.984 52 F HN -0.012 nan 8.300 nan 0.000 0.477 53 K N 1.155 121.573 120.400 0.030 0.000 2.097 53 K HA -0.204 4.114 4.320 -0.002 0.000 0.205 53 K C 1.744 178.307 176.600 -0.063 0.000 1.050 53 K CA 1.552 57.831 56.287 -0.014 0.000 0.938 53 K CB -0.219 32.285 32.500 0.006 0.000 0.718 53 K HN 0.452 nan 8.250 nan 0.000 0.442 54 Q N 0.126 119.867 119.800 -0.098 0.000 2.431 54 Q HA 0.002 4.341 4.340 -0.002 0.000 0.210 54 Q C 1.352 177.282 176.000 -0.116 0.000 0.958 54 Q CA 0.315 56.069 55.803 -0.082 0.000 0.957 54 Q CB 0.128 28.846 28.738 -0.034 0.000 1.007 54 Q HN 0.295 nan 8.270 nan 0.000 0.511 55 L N -0.829 120.289 121.223 -0.175 0.000 2.515 55 L HA 0.348 4.687 4.340 -0.002 0.000 0.223 55 L C 1.107 177.927 176.870 -0.084 0.000 1.079 55 L CA 0.620 55.370 54.840 -0.149 0.000 0.857 55 L CB 0.589 42.519 42.059 -0.215 0.000 1.050 55 L HN 0.548 nan 8.230 nan 0.000 0.476 56 G N -0.379 108.375 108.800 -0.077 0.000 2.234 56 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.153 56 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.153 56 G C 0.219 175.074 174.900 -0.075 0.000 1.013 56 G CA -0.189 44.873 45.100 -0.063 0.000 0.712 56 G HN 0.310 nan 8.290 nan 0.000 0.491 57 A N 0.306 123.083 122.820 -0.071 0.000 2.351 57 A HA 0.716 5.034 4.320 -0.002 0.000 0.257 57 A C 0.359 177.886 177.584 -0.095 0.000 1.087 57 A CA 0.143 52.132 52.037 -0.080 0.000 0.798 57 A CB 0.495 19.462 19.000 -0.054 0.000 1.033 57 A HN 0.295 nan 8.150 nan 0.000 0.488 58 K N 1.117 121.414 120.400 -0.172 0.000 2.185 58 K HA 0.540 4.858 4.320 -0.002 0.000 0.269 58 K C -1.228 175.347 176.600 -0.042 0.000 0.987 58 K CA -0.045 56.118 56.287 -0.208 0.000 0.865 58 K CB 1.382 33.533 32.500 -0.581 0.000 1.090 58 K HN 0.579 nan 8.250 nan 0.000 0.450 59 L N 4.526 125.790 121.223 0.068 0.000 2.282 59 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 59 L C -0.533 176.447 176.870 0.184 0.000 1.033 59 L CA -0.994 53.990 54.840 0.238 0.000 0.807 59 L CB 0.926 43.232 42.059 0.411 0.000 1.209 59 L HN 0.440 nan 8.230 nan 0.000 0.423 60 I N 2.477 123.127 120.570 0.133 0.000 2.371 60 I HA 0.126 4.295 4.170 -0.002 0.000 0.282 60 I C 1.197 177.117 176.117 -0.329 0.000 1.031 60 I CA 0.066 61.353 61.300 -0.021 0.000 1.180 60 I CB 1.260 39.298 38.000 0.063 0.000 1.336 60 I HN 0.589 nan 8.210 nan 0.000 0.467 61 E N 4.103 124.045 120.200 -0.429 0.000 2.284 61 E HA -0.181 4.168 4.350 -0.002 0.000 0.200 61 E C 1.142 177.454 176.600 -0.479 0.000 1.008 61 E CA 0.697 56.699 56.400 -0.665 0.000 0.829 61 E CB -0.016 29.499 29.700 -0.308 0.000 0.744 61 E HN 0.789 nan 8.360 nan 0.000 0.491 62 A N 1.272 123.929 122.820 -0.271 0.000 2.653 62 A HA -0.041 4.278 4.320 -0.002 0.000 0.227 62 A C 0.457 177.967 177.584 -0.122 0.000 1.066 62 A CA 0.719 52.666 52.037 -0.151 0.000 0.771 62 A CB 0.303 19.249 19.000 -0.089 0.000 0.980 62 A HN 0.147 nan 8.150 nan 0.000 0.507 63 S N -0.022 115.640 115.700 -0.063 0.000 2.704 63 S HA 0.584 5.053 4.470 -0.002 0.000 0.305 63 S C 0.871 175.467 174.600 -0.007 0.000 1.107 63 S CA -0.564 57.620 58.200 -0.027 0.000 0.993 63 S CB 0.815 64.005 63.200 -0.016 0.000 1.110 63 S HN 0.573 nan 8.310 nan 0.000 0.534 64 L N 1.362 122.590 121.223 0.009 0.000 2.341 64 L HA 0.144 4.482 4.340 -0.002 0.000 0.214 64 L C 1.277 178.153 176.870 0.011 0.000 1.115 64 L CA 0.663 55.511 54.840 0.014 0.000 0.820 64 L CB -0.241 41.831 42.059 0.022 0.000 0.944 64 L HN 0.599 nan 8.230 nan 0.000 0.452 65 D N -0.434 119.971 120.400 0.008 0.000 2.234 65 D HA -0.120 4.518 4.640 -0.002 0.000 0.205 65 D C 0.531 176.847 176.300 0.028 0.000 0.962 65 D CA 0.844 54.849 54.000 0.009 0.000 0.855 65 D CB -0.027 40.773 40.800 0.000 0.000 0.951 65 D HN 0.125 nan 8.370 nan 0.000 0.500 66 D N -0.655 119.759 120.400 0.023 0.000 2.470 66 D HA -0.023 4.616 4.640 -0.002 0.000 0.226 66 D C 1.223 177.560 176.300 0.062 0.000 1.196 66 D CA 0.006 54.023 54.000 0.028 0.000 0.979 66 D CB 0.211 41.010 40.800 -0.001 0.000 1.059 66 D HN 0.046 nan 8.370 nan 0.000 0.515 67 H N 3.088 122.142 119.070 -0.027 0.000 2.353 67 H HA -0.205 4.349 4.556 -0.002 0.000 0.298 67 H C 1.802 177.112 175.328 -0.031 0.000 1.103 67 H CA 2.187 58.217 56.048 -0.030 0.000 1.293 67 H CB 0.247 29.993 29.762 -0.027 0.000 1.372 67 H HN 0.504 nan 8.280 nan 0.000 0.501 68 Q N 0.417 120.115 119.800 -0.171 0.000 2.167 68 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 68 Q C 2.456 178.391 176.000 -0.108 0.000 0.970 68 Q CA 1.662 57.330 55.803 -0.225 0.000 0.855 68 Q CB -0.391 28.246 28.738 -0.169 0.000 0.911 68 Q HN 0.485 nan 8.270 nan 0.000 0.438 69 R N -0.058 120.410 120.500 -0.055 0.000 2.153 69 R HA 0.006 4.345 4.340 -0.002 0.000 0.218 69 R C 2.233 178.515 176.300 -0.030 0.000 1.072 69 R CA 0.277 56.353 56.100 -0.040 0.000 0.990 69 R CB -0.053 30.227 30.300 -0.033 0.000 0.889 69 R HN 0.211 nan 8.270 nan 0.000 0.452 70 L N 0.261 121.478 121.223 -0.010 0.000 1.994 70 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 70 L C 2.016 178.878 176.870 -0.013 0.000 1.071 70 L CA 1.595 56.435 54.840 0.000 0.000 0.745 70 L CB -0.454 41.629 42.059 0.039 0.000 0.892 70 L HN 0.001 nan 8.230 nan 0.000 0.431 71 V N -0.310 119.597 119.914 -0.011 0.000 2.490 71 V HA -0.279 3.840 4.120 -0.002 0.000 0.250 71 V C 2.216 178.281 176.094 -0.049 0.000 1.061 71 V CA 1.686 63.967 62.300 -0.033 0.000 1.064 71 V CB -0.837 30.950 31.823 -0.060 0.000 0.670 71 V HN 0.436 nan 8.190 nan 0.000 0.461 72 D N 0.793 121.162 120.400 -0.052 0.000 2.084 72 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 72 D C 2.303 178.580 176.300 -0.038 0.000 0.990 72 D CA 1.805 55.779 54.000 -0.043 0.000 0.826 72 D CB -0.472 40.307 40.800 -0.035 0.000 0.971 72 D HN 0.424 nan 8.370 nan 0.000 0.453 73 A N 0.767 123.565 122.820 -0.037 0.000 1.892 73 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 73 A C 2.412 179.939 177.584 -0.095 0.000 1.188 73 A CA 1.291 53.303 52.037 -0.041 0.000 0.631 73 A CB -0.919 18.064 19.000 -0.028 0.000 0.822 73 A HN 0.252 nan 8.150 nan 0.000 0.447 74 L N -1.007 120.163 121.223 -0.088 0.000 2.217 74 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 74 L C 2.178 178.986 176.870 -0.104 0.000 1.107 74 L CA 0.858 55.634 54.840 -0.107 0.000 0.783 74 L CB -0.375 41.630 42.059 -0.090 0.000 0.919 74 L HN 0.147 nan 8.230 nan 0.000 0.442 75 K N 0.134 120.486 120.400 -0.079 0.000 2.362 75 K HA -0.082 4.237 4.320 -0.002 0.000 0.200 75 K C 1.930 178.486 176.600 -0.074 0.000 1.046 75 K CA 0.777 57.026 56.287 -0.064 0.000 0.952 75 K CB -0.017 32.456 32.500 -0.044 0.000 0.753 75 K HN 0.355 nan 8.250 nan 0.000 0.466 76 Q N 0.162 119.896 119.800 -0.109 0.000 2.432 76 Q HA 0.021 4.360 4.340 -0.002 0.000 0.205 76 Q C 1.095 176.965 176.000 -0.216 0.000 0.945 76 Q CA 0.231 55.960 55.803 -0.124 0.000 0.924 76 Q CB -0.061 28.613 28.738 -0.107 0.000 1.016 76 Q HN 0.210 nan 8.270 nan 0.000 0.503 77 V N -2.707 117.060 119.914 -0.245 0.000 3.074 77 V HA 0.450 4.568 4.120 -0.002 0.000 0.314 77 V C 0.076 176.104 176.094 -0.110 0.000 1.117 77 V CA -0.833 61.327 62.300 -0.233 0.000 1.014 77 V CB 2.054 33.654 31.823 -0.371 0.000 1.057 77 V HN -0.243 nan 8.190 nan 0.000 0.438 78 D N 1.121 121.483 120.400 -0.063 0.000 2.214 78 D HA 0.145 4.784 4.640 -0.002 0.000 0.217 78 D C 0.754 177.057 176.300 0.006 0.000 0.973 78 D CA 1.022 55.012 54.000 -0.017 0.000 0.880 78 D CB -0.003 40.801 40.800 0.007 0.000 1.031 78 D HN 0.466 nan 8.370 nan 0.000 0.468 79 V N 1.133 121.065 119.914 0.030 0.000 2.612 79 V HA 0.457 4.576 4.120 -0.002 0.000 0.301 79 V C -0.039 176.095 176.094 0.066 0.000 1.046 79 V CA -0.925 61.416 62.300 0.068 0.000 0.946 79 V CB 2.432 34.310 31.823 0.091 0.000 1.003 79 V HN -0.004 nan 8.190 nan 0.000 0.459 80 V N 5.701 125.697 119.914 0.137 0.000 2.531 80 V HA 0.626 4.745 4.120 -0.002 0.000 0.301 80 V C -0.818 175.483 176.094 0.345 0.000 1.034 80 V CA -0.324 62.080 62.300 0.173 0.000 0.865 80 V CB 1.479 33.347 31.823 0.074 0.000 0.995 80 V HN 0.750 nan 8.190 nan 0.000 0.424 81 I N 6.015 126.735 120.570 0.250 0.000 2.362 81 I HA 0.435 4.604 4.170 -0.002 0.000 0.289 81 I C 0.113 176.390 176.117 0.267 0.000 0.994 81 I CA -0.282 61.166 61.300 0.247 0.000 1.158 81 I CB 1.982 40.088 38.000 0.178 0.000 1.315 81 I HN 0.685 nan 8.210 nan 0.000 0.451 82 S N 5.117 120.997 115.700 0.300 0.000 2.429 82 S HA 0.623 5.091 4.470 -0.002 0.000 0.302 82 S C 0.335 175.109 174.600 0.290 0.000 1.115 82 S CA -0.398 57.970 58.200 0.280 0.000 1.095 82 S CB 1.136 64.532 63.200 0.326 0.000 0.987 82 S HN 0.719 nan 8.310 nan 0.000 0.474 83 A N 5.746 128.689 122.820 0.205 0.000 2.701 83 A HA 0.411 4.729 4.320 -0.002 0.000 0.297 83 A C 0.155 177.809 177.584 0.118 0.000 1.197 83 A CA -0.442 51.687 52.037 0.153 0.000 0.963 83 A CB -0.211 18.758 19.000 -0.050 0.000 1.175 83 A HN 0.801 nan 8.150 nan 0.000 0.531 84 L N 1.707 123.021 121.223 0.153 0.000 2.600 84 L HA 0.400 4.739 4.340 -0.002 0.000 0.278 84 L C 0.409 177.353 176.870 0.124 0.000 1.139 84 L CA 0.209 55.125 54.840 0.127 0.000 0.933 84 L CB 0.347 42.499 42.059 0.156 0.000 1.266 84 L HN 0.497 nan 8.230 nan 0.000 0.471 85 A N 2.793 125.637 122.820 0.040 0.000 2.605 85 A HA 0.833 5.151 4.320 -0.002 0.000 0.294 85 A C -0.292 177.165 177.584 -0.213 0.000 1.062 85 A CA 0.191 52.221 52.037 -0.012 0.000 0.682 85 A CB 1.525 20.614 19.000 0.148 0.000 1.278 85 A HN 0.651 nan 8.150 nan 0.000 0.410 86 G N -0.162 108.360 108.800 -0.464 0.000 3.453 86 G HA2 0.601 4.560 3.960 -0.002 0.000 0.165 86 G HA3 0.601 4.560 3.960 -0.002 0.000 0.165 86 G C 0.815 175.612 174.900 -0.172 0.000 1.220 86 G CA 0.838 45.694 45.100 -0.406 0.000 1.305 86 G HN 1.651 nan 8.290 nan 0.000 0.695 87 G N -0.080 108.654 108.800 -0.110 0.000 2.474 87 G HA2 0.136 4.095 3.960 -0.002 0.000 0.157 87 G HA3 0.136 4.095 3.960 -0.002 0.000 0.157 87 G C 1.554 176.546 174.900 0.153 0.000 1.720 87 G CA 1.847 47.004 45.100 0.096 0.000 0.931 87 G HN 0.959 nan 8.290 nan 0.000 0.376 88 V N 0.909 120.932 119.914 0.181 0.000 2.909 88 V HA -0.120 3.998 4.120 -0.002 0.000 0.265 88 V C 1.621 177.803 176.094 0.146 0.000 1.128 88 V CA 1.507 63.898 62.300 0.151 0.000 1.149 88 V CB -1.229 30.648 31.823 0.089 0.000 0.725 88 V HN 0.493 nan 8.190 nan 0.000 0.511 89 L N -0.590 120.793 121.223 0.266 0.000 3.717 89 L HA -0.278 4.061 4.340 -0.002 0.000 0.411 89 L C 1.209 178.163 176.870 0.140 0.000 1.233 89 L CA 0.574 55.542 54.840 0.213 0.000 0.917 89 L CB -1.844 40.219 42.059 0.006 0.000 1.902 89 L HN 0.377 nan 8.230 nan 0.000 0.894 90 S N -1.441 114.321 115.700 0.104 0.000 3.313 90 S HA 0.052 4.520 4.470 -0.002 0.000 0.247 90 S C 1.537 176.047 174.600 -0.149 0.000 1.058 90 S CA 0.326 58.511 58.200 -0.026 0.000 0.794 90 S CB 0.001 63.195 63.200 -0.010 0.000 0.842 90 S HN 0.725 nan 8.310 nan 0.000 0.526 91 H N 1.352 120.095 119.070 -0.546 0.000 2.518 91 H HA -0.090 4.465 4.556 -0.002 0.000 0.292 91 H C 1.064 176.083 175.328 -0.516 0.000 1.068 91 H CA 2.337 58.042 56.048 -0.572 0.000 1.275 91 H CB 0.048 29.464 29.762 -0.576 0.000 1.375 91 H HN 0.665 nan 8.280 nan 0.000 0.563 92 H N -2.727 116.449 119.070 0.177 0.000 3.457 92 H HA 0.251 4.805 4.556 -0.002 0.000 0.255 92 H C 2.235 177.616 175.328 0.087 0.000 1.082 92 H CA 0.045 56.173 56.048 0.134 0.000 1.189 92 H CB -0.344 29.513 29.762 0.157 0.000 1.511 92 H HN 0.192 nan 8.280 nan 0.000 0.527 93 I N 0.439 121.137 120.570 0.214 0.000 2.333 93 I HA -0.113 4.056 4.170 -0.002 0.000 0.246 93 I C 0.900 177.062 176.117 0.076 0.000 1.106 93 I CA 0.679 62.063 61.300 0.141 0.000 1.411 93 I CB 0.140 38.203 38.000 0.107 0.000 1.082 93 I HN 0.162 nan 8.210 nan 0.000 0.420 94 L N 0.567 121.808 121.223 0.030 0.000 2.622 94 L HA -0.052 4.287 4.340 -0.002 0.000 0.233 94 L C 2.150 179.022 176.870 0.003 0.000 1.156 94 L CA 1.247 56.089 54.840 0.004 0.000 0.866 94 L CB -0.987 41.055 42.059 -0.027 0.000 0.980 94 L HN 0.189 nan 8.230 nan 0.000 0.448 95 E N -0.582 119.632 120.200 0.024 0.000 2.216 95 E HA -0.138 4.210 4.350 -0.002 0.000 0.192 95 E C 1.757 178.385 176.600 0.046 0.000 0.988 95 E CA 0.409 56.823 56.400 0.024 0.000 0.834 95 E CB 0.115 29.843 29.700 0.048 0.000 0.772 95 E HN 0.611 nan 8.360 nan 0.000 0.479 96 Q N 0.388 120.238 119.800 0.084 0.000 2.368 96 Q HA -0.102 4.236 4.340 -0.002 0.000 0.210 96 Q C 2.216 178.275 176.000 0.097 0.000 0.982 96 Q CA 0.575 56.455 55.803 0.130 0.000 0.884 96 Q CB -0.126 28.721 28.738 0.182 0.000 0.933 96 Q HN 0.285 nan 8.270 nan 0.000 0.460 97 L N 0.522 121.772 121.223 0.046 0.000 2.056 97 L HA -0.210 4.129 4.340 -0.002 0.000 0.207 97 L C 2.228 179.084 176.870 -0.023 0.000 1.078 97 L CA 1.284 56.133 54.840 0.015 0.000 0.749 97 L CB -0.330 41.726 42.059 -0.005 0.000 0.901 97 L HN 0.156 nan 8.230 nan 0.000 0.433 98 K N -0.117 120.262 120.400 -0.035 0.000 2.020 98 K HA -0.250 4.068 4.320 -0.002 0.000 0.212 98 K C 2.001 178.558 176.600 -0.072 0.000 1.050 98 K CA 1.405 57.651 56.287 -0.068 0.000 0.929 98 K CB -0.558 31.915 32.500 -0.045 0.000 0.714 98 K HN 0.087 nan 8.250 nan 0.000 0.443 99 L N 1.279 122.480 121.223 -0.037 0.000 2.265 99 L HA -0.127 4.212 4.340 -0.002 0.000 0.215 99 L C 1.910 178.678 176.870 -0.170 0.000 1.117 99 L CA 1.346 56.139 54.840 -0.078 0.000 0.782 99 L CB -0.084 41.965 42.059 -0.017 0.000 0.914 99 L HN -0.062 nan 8.230 nan 0.000 0.441 100 V N -1.078 118.773 119.914 -0.105 0.000 2.488 100 V HA -0.141 3.978 4.120 -0.002 0.000 0.246 100 V C 2.459 178.495 176.094 -0.096 0.000 1.046 100 V CA 1.207 63.444 62.300 -0.105 0.000 1.053 100 V CB -0.365 31.473 31.823 0.025 0.000 0.679 100 V HN 0.329 nan 8.190 nan 0.000 0.458 101 E N 0.959 121.101 120.200 -0.097 0.000 2.085 101 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 101 E C 2.229 178.753 176.600 -0.126 0.000 0.994 101 E CA 1.612 57.936 56.400 -0.127 0.000 0.801 101 E CB -0.553 29.032 29.700 -0.192 0.000 0.743 101 E HN 0.558 nan 8.360 nan 0.000 0.453 102 A N -0.122 122.631 122.820 -0.113 0.000 2.066 102 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 102 A C 2.122 179.682 177.584 -0.040 0.000 1.157 102 A CA 0.760 52.793 52.037 -0.007 0.000 0.670 102 A CB -0.358 18.651 19.000 0.016 0.000 0.804 102 A HN 0.202 nan 8.150 nan 0.000 0.453 103 I N -1.016 119.483 120.570 -0.119 0.000 2.480 103 I HA -0.126 4.042 4.170 -0.002 0.000 0.251 103 I C 2.414 178.486 176.117 -0.075 0.000 1.124 103 I CA 1.315 62.528 61.300 -0.145 0.000 1.444 103 I CB -0.023 37.795 38.000 -0.302 0.000 1.098 103 I HN 0.217 nan 8.210 nan 0.000 0.428 104 K N 1.635 122.003 120.400 -0.054 0.000 2.032 104 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 104 K C 1.896 178.493 176.600 -0.005 0.000 1.048 104 K CA 1.861 58.136 56.287 -0.020 0.000 0.927 104 K CB -0.277 32.212 32.500 -0.018 0.000 0.712 104 K HN 0.236 nan 8.250 nan 0.000 0.441 105 E N -0.234 119.972 120.200 0.011 0.000 2.038 105 E HA -0.079 4.270 4.350 -0.002 0.000 0.195 105 E C 0.406 177.014 176.600 0.014 0.000 1.000 105 E CA 1.069 57.490 56.400 0.036 0.000 0.803 105 E CB -0.278 29.491 29.700 0.114 0.000 0.750 105 E HN 0.427 nan 8.360 nan 0.000 0.448 106 A N -1.082 121.738 122.820 0.000 0.000 2.262 106 A HA 0.442 4.760 4.320 -0.002 0.000 0.273 106 A C 1.073 178.646 177.584 -0.018 0.000 1.202 106 A CA 0.306 52.333 52.037 -0.017 0.000 0.811 106 A CB 0.363 19.344 19.000 -0.032 0.000 1.159 106 A HN 0.412 nan 8.150 nan 0.000 0.505 107 G N -1.692 107.096 108.800 -0.020 0.000 3.040 107 G HA2 0.021 3.979 3.960 -0.002 0.000 0.214 107 G HA3 0.021 3.979 3.960 -0.002 0.000 0.214 107 G C 0.635 175.525 174.900 -0.016 0.000 1.093 107 G CA 0.684 45.775 45.100 -0.014 0.000 0.931 107 G HN 0.886 nan 8.290 nan 0.000 0.632 108 N N -0.070 118.616 118.700 -0.022 0.000 2.521 108 N HA 0.155 4.894 4.740 -0.002 0.000 0.188 108 N C 0.350 175.847 175.510 -0.022 0.000 1.146 108 N CA -0.203 52.834 53.050 -0.022 0.000 0.893 108 N CB 0.129 38.600 38.487 -0.026 0.000 0.975 108 N HN 0.129 nan 8.380 nan 0.000 0.451 109 I N 1.384 121.939 120.570 -0.025 0.000 2.452 109 I HA 0.012 4.181 4.170 -0.002 0.000 0.287 109 I C 0.988 177.110 176.117 0.009 0.000 1.079 109 I CA -0.082 61.209 61.300 -0.014 0.000 1.387 109 I CB 1.171 39.151 38.000 -0.035 0.000 1.404 109 I HN 0.060 nan 8.210 nan 0.000 0.522 110 K N 4.877 125.287 120.400 0.016 0.000 2.361 110 K HA 0.175 4.494 4.320 -0.002 0.000 0.196 110 K C 0.339 176.959 176.600 0.034 0.000 1.039 110 K CA 0.312 56.611 56.287 0.019 0.000 1.001 110 K CB 0.013 32.523 32.500 0.016 0.000 0.795 110 K HN 0.378 nan 8.250 nan 0.000 0.495 111 R N -0.531 120.010 120.500 0.067 0.000 2.633 111 R HA 0.208 4.547 4.340 -0.002 0.000 0.256 111 R C -2.241 174.187 176.300 0.213 0.000 1.131 111 R CA -0.506 55.657 56.100 0.104 0.000 0.994 111 R CB 0.530 30.871 30.300 0.067 0.000 1.261 111 R HN -0.118 nan 8.270 nan 0.000 0.446 112 F N 5.247 125.215 119.950 0.031 0.000 2.507 112 F HA 0.598 5.124 4.527 -0.002 0.000 0.328 112 F C -1.690 174.146 175.800 0.061 0.000 1.136 112 F CA -1.404 56.629 58.000 0.054 0.000 0.930 112 F CB 1.194 40.236 39.000 0.070 0.000 1.166 112 F HN 0.403 nan 8.300 nan 0.000 0.436 113 L N 8.909 130.029 121.223 -0.172 0.000 2.301 113 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 113 L C -2.198 174.375 176.870 -0.494 0.000 1.022 113 L CA -1.628 53.043 54.840 -0.281 0.000 0.854 113 L CB 1.140 43.169 42.059 -0.051 0.000 1.226 113 L HN 0.453 nan 8.230 nan 0.000 0.429 114 P HA 0.039 nan 4.420 nan 0.000 0.282 114 P C -0.313 176.916 177.300 -0.118 0.000 1.286 114 P CA -0.479 62.350 63.100 -0.452 0.000 0.777 114 P CB 0.529 32.039 31.700 -0.316 0.000 1.184 115 S N 0.341 116.056 115.700 0.026 0.000 3.036 115 S HA 0.107 4.576 4.470 -0.002 0.000 0.301 115 S C 0.338 174.992 174.600 0.089 0.000 1.205 115 S CA -0.235 58.084 58.200 0.198 0.000 0.999 115 S CB -1.130 62.194 63.200 0.207 0.000 1.337 115 S HN 0.173 nan 8.310 nan 0.000 0.515 116 E N 2.583 122.747 120.200 -0.061 0.000 3.651 116 E HA 0.328 4.676 4.350 -0.002 0.000 0.355 116 E C 0.019 176.655 176.600 0.060 0.000 0.603 116 E CA -0.329 55.976 56.400 -0.158 0.000 1.746 116 E CB -0.348 29.123 29.700 -0.381 0.000 2.323 116 E HN 0.666 nan 8.360 nan 0.000 0.497 117 F N -0.362 119.658 119.950 0.117 0.000 3.080 117 F HA -0.200 4.326 4.527 -0.002 0.000 0.292 117 F C 0.670 176.510 175.800 0.067 0.000 0.891 117 F CA 0.537 58.650 58.000 0.187 0.000 1.086 117 F CB -1.623 37.584 39.000 0.345 0.000 1.095 117 F HN 0.387 nan 8.300 nan 0.000 0.633 118 G N -1.230 107.627 108.800 0.096 0.000 2.827 118 G HA2 0.474 4.432 3.960 -0.002 0.000 0.202 118 G HA3 0.474 4.432 3.960 -0.002 0.000 0.202 118 G C 0.480 175.402 174.900 0.037 0.000 1.185 118 G CA -0.299 44.809 45.100 0.015 0.000 0.920 118 G HN 0.018 nan 8.290 nan 0.000 0.550 119 M N 0.101 119.744 119.600 0.070 0.000 2.267 119 M HA 0.068 4.547 4.480 -0.002 0.000 0.263 119 M C 0.396 176.664 176.300 -0.053 0.000 1.063 119 M CA 1.679 56.974 55.300 -0.009 0.000 1.090 119 M CB -0.228 32.306 32.600 -0.111 0.000 1.392 119 M HN 0.549 nan 8.290 nan 0.000 0.422 120 D N -1.040 119.348 120.400 -0.021 0.000 4.303 120 D HA -0.073 4.566 4.640 -0.002 0.000 0.230 120 D C -1.956 174.242 176.300 -0.170 0.000 1.172 120 D CA 0.046 54.000 54.000 -0.077 0.000 1.001 120 D CB -0.148 40.644 40.800 -0.015 0.000 0.641 120 D HN 0.118 nan 8.370 nan 0.000 0.296 121 P HA -0.182 nan 4.420 nan 0.000 0.216 121 P C 0.656 177.870 177.300 -0.143 0.000 1.153 121 P CA 1.815 64.885 63.100 -0.050 0.000 0.858 121 P CB 0.065 31.771 31.700 0.011 0.000 0.789 122 D N -1.545 118.754 120.400 -0.168 0.000 2.395 122 D HA 0.054 4.692 4.640 -0.002 0.000 0.226 122 D C 0.424 176.621 176.300 -0.171 0.000 1.146 122 D CA -0.346 53.564 54.000 -0.150 0.000 0.830 122 D CB -0.613 40.108 40.800 -0.132 0.000 0.958 122 D HN 0.088 nan 8.370 nan 0.000 0.501 123 I N 1.812 122.237 120.570 -0.241 0.000 2.268 123 I HA 0.094 4.263 4.170 -0.002 0.000 0.290 123 I C 0.679 176.646 176.117 -0.251 0.000 1.125 123 I CA -0.094 61.008 61.300 -0.329 0.000 1.236 123 I CB 0.046 37.695 38.000 -0.585 0.000 1.469 123 I HN 0.016 nan 8.210 nan 0.000 0.512 124 M N 2.652 122.168 119.600 -0.140 0.000 2.626 124 M HA -0.314 4.165 4.480 -0.002 0.000 0.139 124 M C 0.710 176.956 176.300 -0.089 0.000 0.703 124 M CA 1.575 56.868 55.300 -0.012 0.000 0.473 124 M CB -1.587 31.159 32.600 0.243 0.000 1.653 124 M HN 0.507 nan 8.290 nan 0.000 0.254 125 E N 2.142 122.162 120.200 -0.299 0.000 1.822 125 E HA -0.217 4.131 4.350 -0.002 0.000 0.168 125 E C 0.743 177.109 176.600 -0.391 0.000 1.351 125 E CA 1.288 57.319 56.400 -0.614 0.000 0.547 125 E CB -1.553 27.811 29.700 -0.560 0.000 1.036 125 E HN 0.812 nan 8.360 nan 0.000 0.280 126 H N -0.944 118.068 119.070 -0.096 0.000 2.556 126 H HA 0.319 4.874 4.556 -0.002 0.000 0.268 126 H C 0.855 176.163 175.328 -0.035 0.000 0.996 126 H CA 0.470 56.484 56.048 -0.056 0.000 1.157 126 H CB -0.077 29.650 29.762 -0.059 0.000 1.355 126 H HN 0.308 nan 8.280 nan 0.000 0.597 127 A N 1.987 124.594 122.820 -0.355 0.000 2.555 127 A HA 0.172 4.491 4.320 -0.002 0.000 0.233 127 A C 0.541 178.105 177.584 -0.032 0.000 1.060 127 A CA -0.368 51.562 52.037 -0.178 0.000 0.759 127 A CB -0.057 18.846 19.000 -0.161 0.000 0.995 127 A HN 0.425 nan 8.150 nan 0.000 0.506 128 L N 1.672 122.897 121.223 0.004 0.000 2.456 128 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 128 L C 0.528 177.386 176.870 -0.020 0.000 1.189 128 L CA -0.333 54.507 54.840 -0.001 0.000 0.846 128 L CB 0.190 42.251 42.059 0.002 0.000 1.111 128 L HN 0.744 nan 8.230 nan 0.000 0.475 129 Q N 3.662 123.434 119.800 -0.046 0.000 2.318 129 Q HA 0.215 4.554 4.340 -0.002 0.000 0.222 129 Q C -1.684 174.231 176.000 -0.143 0.000 1.003 129 Q CA -1.240 54.514 55.803 -0.082 0.000 0.936 129 Q CB -0.032 28.663 28.738 -0.071 0.000 1.204 129 Q HN 0.288 nan 8.270 nan 0.000 0.524 130 P HA 0.003 nan 4.420 nan 0.000 0.219 130 P C 0.744 177.890 177.300 -0.256 0.000 1.154 130 P CA 1.012 63.889 63.100 -0.372 0.000 0.826 130 P CB 0.085 31.222 31.700 -0.938 0.000 0.795 131 G N 0.051 108.720 108.800 -0.218 0.000 2.736 131 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.206 131 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.206 131 G C 1.554 176.391 174.900 -0.105 0.000 1.158 131 G CA 0.701 45.706 45.100 -0.158 0.000 0.801 131 G HN 0.297 nan 8.290 nan 0.000 0.528 132 S N -0.396 115.283 115.700 -0.035 0.000 2.461 132 S HA 0.022 4.490 4.470 -0.002 0.000 0.228 132 S C 2.258 176.850 174.600 -0.013 0.000 1.005 132 S CA -0.064 58.175 58.200 0.066 0.000 0.942 132 S CB -0.179 63.035 63.200 0.024 0.000 0.776 132 S HN 0.272 nan 8.310 nan 0.000 0.514 133 I N 1.985 122.505 120.570 -0.083 0.000 2.208 133 I HA -0.155 4.013 4.170 -0.002 0.000 0.245 133 I C 2.233 178.253 176.117 -0.162 0.000 1.097 133 I CA 1.546 62.799 61.300 -0.078 0.000 1.363 133 I CB -1.507 36.484 38.000 -0.015 0.000 1.051 133 I HN 0.337 nan 8.210 nan 0.000 0.413 134 T N 0.885 115.230 114.554 -0.349 0.000 2.720 134 T HA -0.199 4.149 4.350 -0.002 0.000 0.268 134 T C 1.675 176.083 174.700 -0.488 0.000 1.037 134 T CA 1.624 63.422 62.100 -0.505 0.000 1.144 134 T CB -0.410 67.945 68.868 -0.856 0.000 0.864 134 T HN 0.250 nan 8.240 nan 0.000 0.444 135 F N 0.296 120.189 119.950 -0.094 0.000 2.416 135 F HA 0.135 4.660 4.527 -0.002 0.000 0.296 135 F C 2.169 177.907 175.800 -0.103 0.000 1.099 135 F CA -0.069 57.863 58.000 -0.114 0.000 1.427 135 F CB -0.314 38.604 39.000 -0.136 0.000 1.079 135 F HN 0.075 nan 8.300 nan 0.000 0.536 136 I N 0.470 121.051 120.570 0.017 0.000 2.163 136 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 136 I C 1.932 178.029 176.117 -0.035 0.000 1.081 136 I CA 1.519 62.814 61.300 -0.008 0.000 1.353 136 I CB -1.071 36.921 38.000 -0.014 0.000 1.054 136 I HN 0.089 nan 8.210 nan 0.000 0.407 137 D N 1.381 121.749 120.400 -0.053 0.000 2.087 137 D HA -0.192 4.446 4.640 -0.002 0.000 0.192 137 D C 2.118 178.387 176.300 -0.052 0.000 0.993 137 D CA 1.370 55.341 54.000 -0.049 0.000 0.828 137 D CB -0.306 40.465 40.800 -0.050 0.000 0.968 137 D HN 0.293 nan 8.370 nan 0.000 0.448 138 K N 0.248 120.607 120.400 -0.067 0.000 2.360 138 K HA -0.092 4.226 4.320 -0.002 0.000 0.201 138 K C 2.128 178.651 176.600 -0.128 0.000 1.046 138 K CA 0.640 56.874 56.287 -0.087 0.000 0.940 138 K CB 0.100 32.547 32.500 -0.088 0.000 0.748 138 K HN 0.088 nan 8.250 nan 0.000 0.465 139 R N 0.682 121.122 120.500 -0.101 0.000 2.080 139 R HA 0.024 4.363 4.340 -0.002 0.000 0.222 139 R C 2.016 178.254 176.300 -0.103 0.000 1.107 139 R CA 0.745 56.771 56.100 -0.124 0.000 0.980 139 R CB 0.070 30.319 30.300 -0.085 0.000 0.879 139 R HN 0.080 nan 8.270 nan 0.000 0.439 140 K N 0.327 120.687 120.400 -0.068 0.000 2.074 140 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 140 K C 1.997 178.571 176.600 -0.044 0.000 1.048 140 K CA 1.533 57.791 56.287 -0.049 0.000 0.926 140 K CB -0.153 32.326 32.500 -0.035 0.000 0.713 140 K HN 0.023 nan 8.250 nan 0.000 0.444 141 V N 1.156 121.042 119.914 -0.046 0.000 2.358 141 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 141 V C 2.303 178.368 176.094 -0.048 0.000 1.047 141 V CA 1.588 63.876 62.300 -0.020 0.000 1.035 141 V CB -0.406 31.409 31.823 -0.014 0.000 0.658 141 V HN 0.295 nan 8.190 nan 0.000 0.452 142 R N -0.323 120.088 120.500 -0.149 0.000 2.062 142 R HA -0.092 4.246 4.340 -0.002 0.000 0.229 142 R C 2.506 178.712 176.300 -0.156 0.000 1.128 142 R CA 1.301 57.258 56.100 -0.238 0.000 0.960 142 R CB -0.301 29.714 30.300 -0.475 0.000 0.855 142 R HN 0.293 nan 8.270 nan 0.000 0.432 143 R N 0.251 120.679 120.500 -0.119 0.000 2.189 143 R HA -0.024 4.314 4.340 -0.002 0.000 0.223 143 R C 1.947 178.219 176.300 -0.046 0.000 1.092 143 R CA 1.249 57.303 56.100 -0.078 0.000 0.989 143 R CB -0.087 30.176 30.300 -0.061 0.000 0.876 143 R HN 0.226 nan 8.270 nan 0.000 0.457 144 A N -0.135 122.666 122.820 -0.031 0.000 1.975 144 A HA 0.025 4.343 4.320 -0.002 0.000 0.215 144 A C 1.958 179.553 177.584 0.018 0.000 1.170 144 A CA 0.580 52.614 52.037 -0.004 0.000 0.656 144 A CB -0.199 18.803 19.000 0.004 0.000 0.821 144 A HN 0.199 nan 8.150 nan 0.000 0.449 145 I N -0.042 120.543 120.570 0.025 0.000 2.090 145 I HA -0.275 3.893 4.170 -0.002 0.000 0.236 145 I C 2.441 178.575 176.117 0.029 0.000 1.064 145 I CA 1.874 63.215 61.300 0.070 0.000 1.324 145 I CB -0.411 37.633 38.000 0.073 0.000 1.044 145 I HN 0.399 nan 8.210 nan 0.000 0.399 146 E N 1.021 121.166 120.200 -0.092 0.000 2.160 146 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 146 E C 2.158 178.799 176.600 0.069 0.000 0.991 146 E CA 1.292 57.701 56.400 0.015 0.000 0.810 146 E CB -0.294 29.383 29.700 -0.039 0.000 0.742 146 E HN 0.536 nan 8.360 nan 0.000 0.466 147 A N 1.668 124.507 122.820 0.031 0.000 1.865 147 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 147 A C 2.339 179.948 177.584 0.040 0.000 1.191 147 A CA 1.736 53.791 52.037 0.030 0.000 0.623 147 A CB -0.797 18.210 19.000 0.013 0.000 0.826 147 A HN 0.304 nan 8.150 nan 0.000 0.444 148 A N -0.796 122.049 122.820 0.042 0.000 2.252 148 A HA 0.372 4.690 4.320 -0.002 0.000 0.207 148 A C 1.040 178.663 177.584 0.065 0.000 1.194 148 A CA 0.845 52.908 52.037 0.043 0.000 0.809 148 A CB -1.005 18.013 19.000 0.031 0.000 0.814 148 A HN 0.955 nan 8.150 nan 0.000 0.482 149 S N -0.493 115.265 115.700 0.097 0.000 3.378 149 S HA -0.172 4.296 4.470 -0.002 0.000 0.365 149 S C 0.257 174.936 174.600 0.131 0.000 0.951 149 S CA 0.720 58.998 58.200 0.130 0.000 1.274 149 S CB -1.653 61.595 63.200 0.081 0.000 0.915 149 S HN 0.561 nan 8.310 nan 0.000 0.513 150 I N 1.692 122.379 120.570 0.195 0.000 2.662 150 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 150 I C -2.011 174.250 176.117 0.240 0.000 1.046 150 I CA -2.450 58.972 61.300 0.203 0.000 1.361 150 I CB 0.759 38.907 38.000 0.247 0.000 1.429 150 I HN 0.006 nan 8.210 nan 0.000 0.558 151 P HA 0.182 nan 4.420 nan 0.000 0.284 151 P C -1.516 175.805 177.300 0.035 0.000 1.343 151 P CA -0.058 63.037 63.100 -0.009 0.000 0.826 151 P CB -0.007 31.682 31.700 -0.019 0.000 0.956 152 Y N -0.046 120.180 120.300 -0.122 0.000 2.567 152 Y HA 0.895 5.443 4.550 -0.002 0.000 0.333 152 Y C -0.189 175.471 175.900 -0.399 0.000 1.106 152 Y CA -1.328 56.594 58.100 -0.296 0.000 1.157 152 Y CB 0.870 38.990 38.460 -0.567 0.000 1.277 152 Y HN 0.059 nan 8.280 nan 0.000 0.490 153 T N 1.719 116.104 114.554 -0.281 0.000 3.109 153 T HA 0.318 4.667 4.350 -0.002 0.000 0.311 153 T C -1.602 172.933 174.700 -0.275 0.000 1.011 153 T CA -0.749 61.191 62.100 -0.268 0.000 1.026 153 T CB 0.052 68.843 68.868 -0.128 0.000 1.047 153 T HN 0.603 nan 8.240 nan 0.000 0.448 154 Y N 2.011 122.256 120.300 -0.091 0.000 2.454 154 Y HA 0.401 4.950 4.550 -0.002 0.000 0.345 154 Y C 0.853 176.600 175.900 -0.256 0.000 0.970 154 Y CA -1.275 56.706 58.100 -0.198 0.000 1.204 154 Y CB 0.751 39.104 38.460 -0.178 0.000 1.122 154 Y HN 0.450 nan 8.280 nan 0.000 0.514 155 V N 1.363 121.170 119.914 -0.178 0.000 2.276 155 V HA 0.148 4.267 4.120 -0.002 0.000 0.249 155 V C 0.406 176.375 176.094 -0.207 0.000 1.160 155 V CA -0.463 61.709 62.300 -0.212 0.000 1.042 155 V CB 0.176 31.826 31.823 -0.287 0.000 1.224 155 V HN 0.723 nan 8.190 nan 0.000 0.496 156 S N 3.436 119.065 115.700 -0.119 0.000 2.416 156 S HA 0.359 4.828 4.470 -0.002 0.000 0.287 156 S C 1.185 175.847 174.600 0.102 0.000 1.139 156 S CA 0.162 58.355 58.200 -0.013 0.000 1.058 156 S CB 0.633 63.832 63.200 -0.003 0.000 0.967 156 S HN 1.126 nan 8.310 nan 0.000 0.495 157 S N 3.750 119.530 115.700 0.133 0.000 2.632 157 S HA 0.297 4.765 4.470 -0.002 0.000 0.237 157 S C 0.553 175.234 174.600 0.136 0.000 1.037 157 S CA -0.104 58.214 58.200 0.196 0.000 1.009 157 S CB -0.508 62.900 63.200 0.348 0.000 0.974 157 S HN 0.875 nan 8.310 nan 0.000 0.544 158 N N 0.282 119.001 118.700 0.031 0.000 1.275 158 N HA -0.199 4.539 4.740 -0.002 0.000 0.153 158 N C -0.838 174.523 175.510 -0.248 0.000 0.863 158 N CA 1.276 54.261 53.050 -0.107 0.000 0.994 158 N CB -1.042 37.386 38.487 -0.098 0.000 1.264 158 N HN 0.338 nan 8.380 nan 0.000 0.523 159 M N 0.832 120.268 119.600 -0.273 0.000 2.209 159 M HA 0.392 4.871 4.480 -0.002 0.000 0.355 159 M C -0.931 175.414 176.300 0.074 0.000 1.171 159 M CA -0.246 54.913 55.300 -0.235 0.000 1.069 159 M CB 0.506 32.817 32.600 -0.482 0.000 1.622 159 M HN 0.231 nan 8.290 nan 0.000 0.459 160 F N 1.133 121.261 119.950 0.297 0.000 2.427 160 F HA 0.290 4.816 4.527 -0.002 0.000 0.352 160 F C 1.252 177.227 175.800 0.291 0.000 1.100 160 F CA -0.694 57.465 58.000 0.265 0.000 1.191 160 F CB 0.264 39.442 39.000 0.297 0.000 1.128 160 F HN 0.722 nan 8.300 nan 0.000 0.533 161 A N 2.975 125.948 122.820 0.255 0.000 1.933 161 A HA -0.022 4.296 4.320 -0.002 0.000 0.218 161 A C 2.188 179.860 177.584 0.146 0.000 1.175 161 A CA 1.546 53.586 52.037 0.005 0.000 0.628 161 A CB -1.201 17.310 19.000 -0.815 0.000 0.814 161 A HN 0.908 nan 8.150 nan 0.000 0.444 162 G N -3.532 105.460 108.800 0.320 0.000 3.234 162 G HA2 0.209 4.168 3.960 -0.002 0.000 0.221 162 G HA3 0.209 4.168 3.960 -0.002 0.000 0.221 162 G C 0.640 175.645 174.900 0.174 0.000 1.229 162 G CA 0.546 45.924 45.100 0.465 0.000 0.909 162 G HN 0.501 nan 8.290 nan 0.000 0.510 163 Y N -2.377 118.013 120.300 0.150 0.000 2.550 163 Y HA 0.363 4.912 4.550 -0.002 0.000 0.275 163 Y C 1.480 177.108 175.900 -0.454 0.000 1.148 163 Y CA -0.240 57.772 58.100 -0.146 0.000 1.200 163 Y CB 0.672 39.030 38.460 -0.171 0.000 1.299 163 Y HN 0.188 nan 8.280 nan 0.000 0.509 164 F N -2.283 117.893 119.950 0.376 0.000 2.711 164 F HA 0.352 4.878 4.527 -0.002 0.000 0.296 164 F C 1.999 178.072 175.800 0.455 0.000 1.096 164 F CA 0.708 58.953 58.000 0.409 0.000 1.280 164 F CB 0.188 39.392 39.000 0.340 0.000 1.060 164 F HN -0.061 nan 8.300 nan 0.000 0.608 165 A N -0.045 123.040 122.820 0.441 0.000 2.195 165 A HA 0.324 4.643 4.320 -0.002 0.000 0.210 165 A C 2.226 179.665 177.584 -0.241 0.000 1.165 165 A CA 1.012 53.084 52.037 0.057 0.000 0.806 165 A CB -1.058 17.942 19.000 0.000 0.000 0.847 165 A HN 0.325 nan 8.150 nan 0.000 0.482 166 G N 0.663 109.325 108.800 -0.229 0.000 2.454 166 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.214 166 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.214 166 G C 1.903 176.500 174.900 -0.505 0.000 1.217 166 G CA 1.460 46.151 45.100 -0.681 0.000 0.799 166 G HN 0.766 nan 8.290 nan 0.000 0.538 167 S N -0.234 115.337 115.700 -0.216 0.000 2.447 167 S HA 0.017 4.486 4.470 -0.002 0.000 0.233 167 S C 1.425 175.917 174.600 -0.179 0.000 1.006 167 S CA 1.073 59.181 58.200 -0.154 0.000 0.957 167 S CB -0.029 63.137 63.200 -0.057 0.000 0.773 167 S HN 0.524 nan 8.310 nan 0.000 0.507 168 L N -0.671 120.456 121.223 -0.160 0.000 4.696 168 L HA -0.233 4.106 4.340 -0.002 0.000 0.425 168 L C 0.891 177.769 176.870 0.014 0.000 1.115 168 L CA 0.692 55.449 54.840 -0.138 0.000 0.996 168 L CB -1.981 39.910 42.059 -0.280 0.000 2.077 168 L HN 1.289 nan 8.230 nan 0.000 0.792 169 A N -1.702 121.217 122.820 0.165 0.000 3.444 169 A HA -0.200 4.119 4.320 -0.002 0.000 0.231 169 A C 0.471 178.198 177.584 0.239 0.000 1.319 169 A CA 1.033 53.261 52.037 0.319 0.000 0.866 169 A CB -1.757 17.422 19.000 0.300 0.000 1.042 169 A HN 0.545 nan 8.150 nan 0.000 0.612 170 Q N -0.674 119.189 119.800 0.105 0.000 2.243 170 Q HA 0.662 5.001 4.340 -0.002 0.000 0.252 170 Q C 1.395 177.461 176.000 0.110 0.000 0.909 170 Q CA -0.397 55.456 55.803 0.082 0.000 0.922 170 Q CB 0.789 29.493 28.738 -0.056 0.000 1.215 170 Q HN 0.550 nan 8.270 nan 0.000 0.427 171 L N 2.014 123.339 121.223 0.171 0.000 2.661 171 L HA -0.214 4.125 4.340 -0.002 0.000 0.236 171 L C 0.677 177.617 176.870 0.117 0.000 1.176 171 L CA 0.875 55.825 54.840 0.184 0.000 0.836 171 L CB -0.582 41.613 42.059 0.227 0.000 0.960 171 L HN 0.743 nan 8.230 nan 0.000 0.455 172 D N -1.490 118.939 120.400 0.049 0.000 2.392 172 D HA 0.056 4.695 4.640 -0.002 0.000 0.206 172 D C 1.539 177.932 176.300 0.156 0.000 1.046 172 D CA 0.778 54.802 54.000 0.040 0.000 0.865 172 D CB 0.182 40.866 40.800 -0.193 0.000 0.969 172 D HN 0.141 nan 8.370 nan 0.000 0.509 173 G N 0.063 108.940 108.800 0.128 0.000 2.176 173 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.253 173 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.253 173 G C -0.218 174.791 174.900 0.182 0.000 0.979 173 G CA 0.080 45.266 45.100 0.143 0.000 0.641 173 G HN 0.522 nan 8.290 nan 0.000 0.530 174 H N -0.869 118.198 119.070 -0.005 0.000 2.848 174 H HA 0.506 5.061 4.556 -0.002 0.000 0.341 174 H C 0.980 176.281 175.328 -0.045 0.000 1.060 174 H CA -0.304 55.732 56.048 -0.020 0.000 1.444 174 H CB 0.872 30.620 29.762 -0.022 0.000 1.446 174 H HN 0.119 nan 8.280 nan 0.000 0.583 175 M N 2.798 122.439 119.600 0.068 0.000 2.859 175 M HA 0.201 4.680 4.480 -0.002 0.000 0.297 175 M C -0.996 175.368 176.300 0.106 0.000 1.268 175 M CA 0.296 55.612 55.300 0.026 0.000 1.003 175 M CB 0.004 32.596 32.600 -0.013 0.000 1.308 175 M HN 0.379 nan 8.290 nan 0.000 0.502 176 M N 0.367 119.989 119.600 0.038 0.000 2.518 176 M HA 0.543 5.022 4.480 -0.002 0.000 0.300 176 M C -2.589 173.558 176.300 -0.255 0.000 1.175 176 M CA -2.322 52.977 55.300 -0.001 0.000 0.890 176 M CB 2.034 34.686 32.600 0.086 0.000 1.710 176 M HN -0.196 nan 8.290 nan 0.000 0.453 177 P HA 0.284 nan 4.420 nan 0.000 0.276 177 P C -2.525 174.313 177.300 -0.770 0.000 1.243 177 P CA -0.808 61.721 63.100 -0.951 0.000 0.768 177 P CB -0.278 30.362 31.700 -1.767 0.000 0.856 178 P HA 0.312 nan 4.420 nan 0.000 0.288 178 P C -0.351 177.040 177.300 0.151 0.000 1.267 178 P CA -0.606 62.417 63.100 -0.129 0.000 0.815 178 P CB 1.320 32.951 31.700 -0.116 0.000 0.989 179 R N 2.033 122.692 120.500 0.264 0.000 2.582 179 R HA 0.108 4.446 4.340 -0.002 0.000 0.271 179 R C 0.185 176.571 176.300 0.143 0.000 1.078 179 R CA 0.479 56.748 56.100 0.281 0.000 1.127 179 R CB 0.025 30.443 30.300 0.197 0.000 1.038 179 R HN 0.515 nan 8.270 nan 0.000 0.500 180 D N -0.214 120.251 120.400 0.109 0.000 4.295 180 D HA -0.239 4.399 4.640 -0.002 0.000 0.191 180 D C -0.644 175.683 176.300 0.045 0.000 1.005 180 D CA 2.105 56.139 54.000 0.056 0.000 2.235 180 D CB -0.664 40.160 40.800 0.039 0.000 1.149 180 D HN 0.562 nan 8.370 nan 0.000 0.414 181 K N 0.057 120.472 120.400 0.026 0.000 2.210 181 K HA 0.756 5.075 4.320 -0.002 0.000 0.236 181 K C -0.812 175.766 176.600 -0.038 0.000 1.016 181 K CA -0.751 55.529 56.287 -0.011 0.000 0.913 181 K CB 2.536 35.018 32.500 -0.030 0.000 1.141 181 K HN 0.205 nan 8.250 nan 0.000 0.462 182 V N -0.987 118.870 119.914 -0.096 0.000 2.789 182 V HA 0.338 4.457 4.120 -0.002 0.000 0.300 182 V C -1.225 174.717 176.094 -0.254 0.000 1.184 182 V CA -1.042 61.157 62.300 -0.168 0.000 0.930 182 V CB 1.181 32.897 31.823 -0.179 0.000 1.041 182 V HN 0.631 nan 8.190 nan 0.000 0.430 183 L N 4.989 126.032 121.223 -0.300 0.000 2.290 183 L HA 0.632 4.971 4.340 -0.002 0.000 0.284 183 L C -0.371 176.048 176.870 -0.752 0.000 1.078 183 L CA -0.019 54.571 54.840 -0.416 0.000 0.815 183 L CB 0.624 42.502 42.059 -0.301 0.000 1.162 183 L HN 0.653 nan 8.230 nan 0.000 0.435 184 I N 4.379 124.450 120.570 -0.831 0.000 2.562 184 I HA 0.210 4.379 4.170 -0.002 0.000 0.301 184 I C -1.038 174.527 176.117 -0.919 0.000 1.003 184 I CA -0.760 59.950 61.300 -0.984 0.000 1.127 184 I CB 1.524 38.894 38.000 -1.049 0.000 1.304 184 I HN 0.477 nan 8.210 nan 0.000 0.446 185 Y N 3.833 123.870 120.300 -0.438 0.000 2.594 185 Y HA 0.421 4.970 4.550 -0.002 0.000 0.342 185 Y C 1.184 176.822 175.900 -0.437 0.000 1.010 185 Y CA 0.354 58.136 58.100 -0.529 0.000 1.270 185 Y CB 0.674 38.606 38.460 -0.881 0.000 1.125 185 Y HN 0.946 nan 8.280 nan 0.000 0.513 186 G N 2.781 111.569 108.800 -0.020 0.000 3.377 186 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.304 186 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.304 186 G C 0.894 175.911 174.900 0.194 0.000 1.366 186 G CA 0.800 45.983 45.100 0.139 0.000 1.020 186 G HN 0.611 nan 8.290 nan 0.000 0.621 187 D N 0.673 121.146 120.400 0.122 0.000 2.431 187 D HA 0.363 5.002 4.640 -0.002 0.000 0.235 187 D C 1.994 178.379 176.300 0.141 0.000 0.980 187 D CA 1.636 55.729 54.000 0.154 0.000 0.912 187 D CB -0.912 39.934 40.800 0.077 0.000 1.056 187 D HN 2.198 nan 8.370 nan 0.000 0.494 188 G N 0.760 109.563 108.800 0.006 0.000 2.182 188 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.248 188 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.248 188 G C 0.579 175.488 174.900 0.016 0.000 1.042 188 G CA 0.364 45.434 45.100 -0.050 0.000 0.775 188 G HN 0.334 nan 8.290 nan 0.000 0.501 189 N N -0.896 117.826 118.700 0.036 0.000 2.348 189 N HA 0.083 4.822 4.740 -0.002 0.000 0.183 189 N C 1.070 176.605 175.510 0.041 0.000 1.094 189 N CA 0.409 53.482 53.050 0.038 0.000 0.885 189 N CB 0.651 39.157 38.487 0.032 0.000 1.065 189 N HN 0.313 nan 8.380 nan 0.000 0.472 190 V N 3.509 123.453 119.914 0.049 0.000 2.509 190 V HA -0.048 4.071 4.120 -0.002 0.000 0.297 190 V C 0.760 176.895 176.094 0.068 0.000 1.014 190 V CA 0.071 62.398 62.300 0.045 0.000 1.127 190 V CB 0.132 31.978 31.823 0.039 0.000 0.925 190 V HN 0.010 nan 8.190 nan 0.000 0.480 191 K N 3.912 124.325 120.400 0.022 0.000 2.326 191 K HA 0.488 4.806 4.320 -0.002 0.000 0.275 191 K C 0.387 176.967 176.600 -0.034 0.000 1.018 191 K CA 0.199 56.489 56.287 0.004 0.000 0.962 191 K CB 1.459 33.900 32.500 -0.099 0.000 0.953 191 K HN 0.898 nan 8.250 nan 0.000 0.475 192 G N 1.523 110.327 108.800 0.007 0.000 2.730 192 G HA2 0.740 4.699 3.960 -0.002 0.000 0.289 192 G HA3 0.740 4.699 3.960 -0.002 0.000 0.289 192 G C -0.933 173.855 174.900 -0.186 0.000 1.341 192 G CA -0.715 44.248 45.100 -0.227 0.000 0.932 192 G HN 0.447 nan 8.290 nan 0.000 0.481 193 I N -0.588 119.721 120.570 -0.436 0.000 2.545 193 I HA 0.487 4.655 4.170 -0.002 0.000 0.292 193 I C -1.493 174.443 176.117 -0.301 0.000 1.040 193 I CA -0.625 60.579 61.300 -0.159 0.000 1.068 193 I CB 2.587 40.544 38.000 -0.071 0.000 1.251 193 I HN 0.444 nan 8.210 nan 0.000 0.424 194 W N 5.225 126.531 121.300 0.010 0.000 2.781 194 W HA 0.678 5.337 4.660 -0.002 0.000 0.333 194 W C -1.234 175.320 176.519 0.059 0.000 1.047 194 W CA -0.716 56.653 57.345 0.040 0.000 1.236 194 W CB 1.664 31.149 29.460 0.042 0.000 1.394 194 W HN -0.050 nan 8.180 nan 0.000 0.466 195 V N 2.294 122.367 119.914 0.265 0.000 2.638 195 V HA 0.207 4.325 4.120 -0.002 0.000 0.306 195 V C -0.441 175.790 176.094 0.229 0.000 1.052 195 V CA -0.849 61.604 62.300 0.256 0.000 0.885 195 V CB 1.989 33.989 31.823 0.294 0.000 0.999 195 V HN 0.465 nan 8.190 nan 0.000 0.424 196 D N 2.560 123.073 120.400 0.189 0.000 2.455 196 D HA 0.069 4.708 4.640 -0.002 0.000 0.241 196 D C 1.095 177.535 176.300 0.233 0.000 1.138 196 D CA 0.242 54.362 54.000 0.201 0.000 0.877 196 D CB 1.404 42.398 40.800 0.324 0.000 1.187 196 D HN 0.627 nan 8.370 nan 0.000 0.451 197 E N 1.710 122.032 120.200 0.202 0.000 2.209 197 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 197 E C 0.975 177.612 176.600 0.061 0.000 0.993 197 E CA 1.297 57.731 56.400 0.057 0.000 0.819 197 E CB 0.105 29.790 29.700 -0.025 0.000 0.745 197 E HN 0.505 nan 8.360 nan 0.000 0.477 198 D N 0.223 120.689 120.400 0.111 0.000 2.194 198 D HA -0.091 4.548 4.640 -0.002 0.000 0.204 198 D C 1.146 177.488 176.300 0.069 0.000 0.964 198 D CA 0.744 54.790 54.000 0.077 0.000 0.846 198 D CB -0.160 40.688 40.800 0.081 0.000 0.962 198 D HN 0.112 nan 8.370 nan 0.000 0.490 199 D N 0.059 120.533 120.400 0.123 0.000 2.178 199 D HA -0.077 4.562 4.640 -0.002 0.000 0.202 199 D C 2.184 178.584 176.300 0.166 0.000 0.974 199 D CA 0.349 54.401 54.000 0.088 0.000 0.841 199 D CB -0.021 40.931 40.800 0.254 0.000 0.953 199 D HN 0.079 nan 8.370 nan 0.000 0.478 200 V N 0.935 121.006 119.914 0.262 0.000 2.407 200 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 200 V C 2.508 178.746 176.094 0.240 0.000 1.055 200 V CA 1.979 64.478 62.300 0.332 0.000 1.049 200 V CB -0.895 31.139 31.823 0.352 0.000 0.662 200 V HN 0.228 nan 8.190 nan 0.000 0.455 201 G N -0.433 108.429 108.800 0.104 0.000 2.394 201 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 201 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 201 G C 1.699 176.611 174.900 0.019 0.000 1.176 201 G CA 1.333 46.460 45.100 0.045 0.000 0.786 201 G HN 0.442 nan 8.290 nan 0.000 0.533 202 T N 0.286 114.814 114.554 -0.042 0.000 2.720 202 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 202 T C 2.066 176.678 174.700 -0.145 0.000 1.037 202 T CA 1.339 63.355 62.100 -0.139 0.000 1.144 202 T CB -0.406 68.314 68.868 -0.247 0.000 0.864 202 T HN 0.436 nan 8.240 nan 0.000 0.444 203 Y N 1.352 121.682 120.300 0.049 0.000 2.439 203 Y HA -0.106 4.443 4.550 -0.002 0.000 0.292 203 Y C 3.048 178.953 175.900 0.009 0.000 1.130 203 Y CA 0.920 59.042 58.100 0.037 0.000 1.254 203 Y CB -0.268 38.290 38.460 0.163 0.000 1.000 203 Y HN 0.358 nan 8.280 nan 0.000 0.554 204 T N -2.663 112.009 114.554 0.196 0.000 3.014 204 T HA -0.075 4.273 4.350 -0.002 0.000 0.263 204 T C 1.502 176.218 174.700 0.027 0.000 1.078 204 T CA 0.719 62.911 62.100 0.154 0.000 1.135 204 T CB -0.412 68.619 68.868 0.272 0.000 0.895 204 T HN 0.119 nan 8.240 nan 0.000 0.480 205 I N 1.195 121.730 120.570 -0.057 0.000 2.928 205 I HA 0.134 4.302 4.170 -0.002 0.000 0.266 205 I C 2.346 178.344 176.117 -0.199 0.000 1.234 205 I CA 0.836 62.025 61.300 -0.185 0.000 1.483 205 I CB -0.214 37.622 38.000 -0.274 0.000 1.097 205 I HN 0.184 nan 8.210 nan 0.000 0.455 206 K N -0.132 120.132 120.400 -0.227 0.000 2.305 206 K HA 0.009 4.328 4.320 -0.002 0.000 0.199 206 K C 2.217 178.594 176.600 -0.372 0.000 1.047 206 K CA 1.187 57.225 56.287 -0.415 0.000 0.976 206 K CB -0.021 31.985 32.500 -0.825 0.000 0.765 206 K HN 0.406 nan 8.250 nan 0.000 0.474 207 S N 1.588 117.210 115.700 -0.130 0.000 2.371 207 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 207 S C 2.017 176.650 174.600 0.055 0.000 1.029 207 S CA 0.379 58.623 58.200 0.073 0.000 0.978 207 S CB -0.542 62.718 63.200 0.100 0.000 0.833 207 S HN 0.159 nan 8.310 nan 0.000 0.466 208 I N 2.637 123.219 120.570 0.020 0.000 2.267 208 I HA -0.338 3.830 4.170 -0.002 0.000 0.239 208 I C 1.259 177.411 176.117 0.059 0.000 0.984 208 I CA 2.330 63.652 61.300 0.037 0.000 1.272 208 I CB -0.381 37.627 38.000 0.012 0.000 0.976 208 I HN 0.414 nan 8.210 nan 0.000 0.407 209 D N -0.615 119.830 120.400 0.074 0.000 2.398 209 D HA 0.081 4.720 4.640 -0.002 0.000 0.210 209 D C 0.072 176.411 176.300 0.065 0.000 1.094 209 D CA 0.072 54.115 54.000 0.072 0.000 0.839 209 D CB -0.126 40.726 40.800 0.087 0.000 0.963 209 D HN 0.324 nan 8.370 nan 0.000 0.506 210 D N 1.772 122.221 120.400 0.082 0.000 2.348 210 D HA 0.052 4.690 4.640 -0.002 0.000 0.253 210 D C -1.061 175.267 176.300 0.048 0.000 1.161 210 D CA -1.563 52.494 54.000 0.096 0.000 0.876 210 D CB 1.981 42.889 40.800 0.181 0.000 1.160 210 D HN -0.114 nan 8.370 nan 0.000 0.459 211 P HA -0.212 nan 4.420 nan 0.000 0.218 211 P C 0.841 178.133 177.300 -0.013 0.000 1.148 211 P CA 1.231 64.332 63.100 0.002 0.000 0.822 211 P CB 0.311 32.014 31.700 0.005 0.000 0.784 212 Q N -0.270 119.531 119.800 0.003 0.000 2.167 212 Q HA -0.072 4.266 4.340 -0.002 0.000 0.202 212 Q C 1.802 177.787 176.000 -0.024 0.000 0.970 212 Q CA 1.965 57.761 55.803 -0.012 0.000 0.855 212 Q CB -0.725 28.008 28.738 -0.008 0.000 0.911 212 Q HN 0.397 nan 8.270 nan 0.000 0.438 213 T N -1.876 112.674 114.554 -0.007 0.000 3.188 213 T HA 0.231 4.580 4.350 -0.002 0.000 0.250 213 T C 0.614 175.251 174.700 -0.105 0.000 1.077 213 T CA -0.215 61.865 62.100 -0.032 0.000 0.967 213 T CB -0.158 68.728 68.868 0.030 0.000 1.006 213 T HN 0.036 nan 8.240 nan 0.000 0.552 214 L N 2.639 123.792 121.223 -0.117 0.000 2.485 214 L HA 0.194 4.533 4.340 -0.002 0.000 0.279 214 L C 0.121 176.807 176.870 -0.306 0.000 1.124 214 L CA 0.022 54.746 54.840 -0.193 0.000 0.888 214 L CB -0.172 41.804 42.059 -0.138 0.000 1.217 214 L HN 0.332 nan 8.230 nan 0.000 0.464 215 N N 1.666 120.037 118.700 -0.549 0.000 2.900 215 N HA -0.209 4.530 4.740 -0.002 0.000 0.240 215 N C -0.209 175.059 175.510 -0.404 0.000 0.953 215 N CA 1.148 53.641 53.050 -0.929 0.000 0.950 215 N CB -0.707 37.310 38.487 -0.783 0.000 1.102 215 N HN 0.578 nan 8.380 nan 0.000 0.593 216 K N 0.832 121.084 120.400 -0.246 0.000 2.098 216 K HA 0.344 4.663 4.320 -0.002 0.000 0.261 216 K C 0.135 176.665 176.600 -0.117 0.000 0.987 216 K CA -0.122 56.094 56.287 -0.119 0.000 0.916 216 K CB 0.823 33.266 32.500 -0.094 0.000 1.039 216 K HN -0.093 nan 8.250 nan 0.000 0.455 217 T N 2.544 117.044 114.554 -0.090 0.000 2.817 217 T HA 0.187 4.536 4.350 -0.002 0.000 0.293 217 T C -0.062 174.448 174.700 -0.316 0.000 0.964 217 T CA -0.253 61.734 62.100 -0.188 0.000 1.085 217 T CB 0.436 69.114 68.868 -0.317 0.000 0.921 217 T HN 0.399 nan 8.240 nan 0.000 0.502 218 M N 4.670 124.109 119.600 -0.268 0.000 2.047 218 M HA 0.370 4.849 4.480 -0.002 0.000 0.342 218 M C -1.619 174.571 176.300 -0.182 0.000 1.058 218 M CA -0.758 54.442 55.300 -0.165 0.000 0.991 218 M CB 0.279 32.855 32.600 -0.039 0.000 1.474 218 M HN 0.562 nan 8.290 nan 0.000 0.419 219 Y N 4.909 125.216 120.300 0.012 0.000 2.304 219 Y HA 0.419 4.967 4.550 -0.002 0.000 0.328 219 Y C 0.104 175.984 175.900 -0.033 0.000 1.123 219 Y CA -0.392 57.711 58.100 0.006 0.000 1.218 219 Y CB 0.743 39.206 38.460 0.005 0.000 1.207 219 Y HN 0.494 nan 8.280 nan 0.000 0.495 220 I N 4.638 125.291 120.570 0.137 0.000 2.330 220 I HA 0.418 4.587 4.170 -0.002 0.000 0.289 220 I C 0.065 176.205 176.117 0.038 0.000 1.001 220 I CA -0.534 60.778 61.300 0.020 0.000 1.193 220 I CB 1.056 39.102 38.000 0.077 0.000 1.345 220 I HN 0.541 nan 8.210 nan 0.000 0.461 221 R N 6.033 126.519 120.500 -0.024 0.000 2.782 221 R HA 0.295 4.634 4.340 -0.002 0.000 0.293 221 R C -2.617 173.636 176.300 -0.079 0.000 1.333 221 R CA -1.562 54.537 56.100 -0.000 0.000 1.479 221 R CB 0.910 31.232 30.300 0.037 0.000 1.306 221 R HN 0.322 nan 8.270 nan 0.000 0.654 222 P HA 0.124 nan 4.420 nan 0.000 0.271 222 P C -2.075 175.029 177.300 -0.328 0.000 1.226 222 P CA -1.317 61.499 63.100 -0.474 0.000 0.765 222 P CB 0.942 32.210 31.700 -0.720 0.000 0.835 223 P HA -0.205 nan 4.420 nan 0.000 0.215 223 P C 1.552 178.836 177.300 -0.027 0.000 1.163 223 P CA 1.959 65.013 63.100 -0.077 0.000 0.894 223 P CB -0.311 31.391 31.700 0.004 0.000 0.791 224 M N -1.825 117.816 119.600 0.069 0.000 2.213 224 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 224 M C 0.393 176.757 176.300 0.107 0.000 1.062 224 M CA 1.531 56.921 55.300 0.151 0.000 1.105 224 M CB -0.727 32.084 32.600 0.351 0.000 1.385 224 M HN -0.074 nan 8.290 nan 0.000 0.417 225 N N 0.542 119.295 118.700 0.088 0.000 2.327 225 N HA 0.243 4.982 4.740 -0.002 0.000 0.231 225 N C -0.472 175.120 175.510 0.138 0.000 1.130 225 N CA 0.252 53.383 53.050 0.136 0.000 0.845 225 N CB -0.131 38.470 38.487 0.190 0.000 1.073 225 N HN 0.293 nan 8.380 nan 0.000 0.496 226 I N 1.516 122.090 120.570 0.007 0.000 2.224 226 I HA 0.183 4.351 4.170 -0.002 0.000 0.293 226 I C -0.457 175.640 176.117 -0.033 0.000 1.155 226 I CA -0.047 61.198 61.300 -0.092 0.000 1.297 226 I CB -0.074 37.688 38.000 -0.398 0.000 1.487 226 I HN -0.153 nan 8.210 nan 0.000 0.564 227 L N 3.933 125.260 121.223 0.173 0.000 2.362 227 L HA 0.519 4.857 4.340 -0.002 0.000 0.271 227 L C 0.612 177.695 176.870 0.354 0.000 1.002 227 L CA -0.700 54.245 54.840 0.176 0.000 0.818 227 L CB 2.095 44.186 42.059 0.054 0.000 1.298 227 L HN 0.479 nan 8.230 nan 0.000 0.420 228 S N 0.331 116.142 115.700 0.186 0.000 2.617 228 S HA 0.071 4.540 4.470 -0.002 0.000 0.259 228 S C 0.727 175.489 174.600 0.270 0.000 1.301 228 S CA -0.263 58.070 58.200 0.222 0.000 0.984 228 S CB 1.175 64.431 63.200 0.093 0.000 0.954 228 S HN 0.790 nan 8.310 nan 0.000 0.572 229 Q N 0.634 120.578 119.800 0.240 0.000 2.020 229 Q HA -0.172 4.166 4.340 -0.002 0.000 0.202 229 Q C 2.194 178.134 176.000 -0.101 0.000 0.982 229 Q CA 1.637 57.476 55.803 0.059 0.000 0.838 229 Q CB -0.273 28.317 28.738 -0.246 0.000 0.899 229 Q HN 0.825 nan 8.270 nan 0.000 0.423 230 K N 0.218 120.560 120.400 -0.097 0.000 2.057 230 K HA -0.190 4.128 4.320 -0.002 0.000 0.207 230 K C 1.693 178.245 176.600 -0.081 0.000 1.049 230 K CA 1.751 57.974 56.287 -0.106 0.000 0.931 230 K CB 0.038 32.501 32.500 -0.061 0.000 0.714 230 K HN 0.290 nan 8.250 nan 0.000 0.440 231 E N -0.079 120.085 120.200 -0.060 0.000 2.268 231 E HA -0.117 4.232 4.350 -0.002 0.000 0.195 231 E C 1.780 178.302 176.600 -0.130 0.000 0.995 231 E CA 0.765 57.123 56.400 -0.070 0.000 0.836 231 E CB 0.251 29.922 29.700 -0.049 0.000 0.763 231 E HN 0.110 nan 8.360 nan 0.000 0.491 232 V N 1.153 120.926 119.914 -0.235 0.000 2.649 232 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 232 V C 2.055 178.027 176.094 -0.204 0.000 1.054 232 V CA 0.976 63.059 62.300 -0.362 0.000 1.073 232 V CB -0.208 31.113 31.823 -0.837 0.000 0.699 232 V HN 0.283 nan 8.190 nan 0.000 0.463 233 I N -0.203 120.275 120.570 -0.153 0.000 2.286 233 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 233 I C 2.534 178.663 176.117 0.020 0.000 1.115 233 I CA 1.539 62.808 61.300 -0.052 0.000 1.392 233 I CB -0.380 37.570 38.000 -0.084 0.000 1.065 233 I HN 0.372 nan 8.210 nan 0.000 0.418 234 Q N 0.510 120.293 119.800 -0.027 0.000 2.230 234 Q HA -0.092 4.246 4.340 -0.002 0.000 0.202 234 Q C 2.297 178.295 176.000 -0.003 0.000 0.963 234 Q CA 1.119 56.913 55.803 -0.015 0.000 0.866 234 Q CB 0.104 28.824 28.738 -0.029 0.000 0.931 234 Q HN 0.561 nan 8.270 nan 0.000 0.452 235 I N -1.073 119.497 120.570 0.000 0.000 2.439 235 I HA -0.209 3.959 4.170 -0.002 0.000 0.251 235 I C 1.898 178.072 176.117 0.096 0.000 1.139 235 I CA 0.605 61.920 61.300 0.025 0.000 1.438 235 I CB -0.166 37.835 38.000 0.002 0.000 1.085 235 I HN 0.352 nan 8.210 nan 0.000 0.427 236 W N 2.218 123.469 121.300 -0.081 0.000 2.379 236 W HA -0.138 4.520 4.660 -0.003 0.000 0.307 236 W C 2.384 178.874 176.519 -0.049 0.000 1.200 236 W CA 1.365 58.671 57.345 -0.064 0.000 1.297 236 W CB -0.371 29.037 29.460 -0.087 0.000 1.140 236 W HN 0.063 nan 8.180 nan 0.000 0.507 237 E N -0.318 119.863 120.200 -0.030 0.000 2.049 237 E HA -0.310 4.039 4.350 -0.002 0.000 0.198 237 E C 2.286 178.786 176.600 -0.167 0.000 1.007 237 E CA 1.820 58.120 56.400 -0.166 0.000 0.809 237 E CB -0.533 29.125 29.700 -0.070 0.000 0.749 237 E HN 0.130 nan 8.360 nan 0.000 0.450 238 R N 0.340 120.789 120.500 -0.085 0.000 2.159 238 R HA -0.185 4.153 4.340 -0.002 0.000 0.237 238 R C 1.826 178.077 176.300 -0.083 0.000 1.131 238 R CA 0.951 57.010 56.100 -0.069 0.000 0.982 238 R CB 0.048 30.329 30.300 -0.031 0.000 0.868 238 R HN 0.103 nan 8.270 nan 0.000 0.453 239 L N -0.459 120.703 121.223 -0.102 0.000 2.189 239 L HA 0.010 4.349 4.340 -0.002 0.000 0.199 239 L C 2.422 179.198 176.870 -0.158 0.000 1.074 239 L CA 1.594 56.386 54.840 -0.080 0.000 0.783 239 L CB -0.351 41.721 42.059 0.022 0.000 0.955 239 L HN 0.163 nan 8.230 nan 0.000 0.460 240 S N -0.919 114.565 115.700 -0.361 0.000 2.453 240 S HA -0.103 4.366 4.470 -0.002 0.000 0.231 240 S C 0.527 174.940 174.600 -0.311 0.000 1.005 240 S CA 0.461 58.400 58.200 -0.435 0.000 0.949 240 S CB -0.423 62.165 63.200 -1.020 0.000 0.774 240 S HN 0.478 nan 8.310 nan 0.000 0.510 241 E N 1.240 121.273 120.200 -0.279 0.000 2.264 241 E HA -0.174 4.175 4.350 -0.002 0.000 0.223 241 E C -0.442 176.032 176.600 -0.210 0.000 1.220 241 E CA 0.632 56.916 56.400 -0.192 0.000 0.692 241 E CB -1.926 27.697 29.700 -0.129 0.000 1.203 241 E HN 0.962 nan 8.360 nan 0.000 0.384 242 Q N 0.005 119.638 119.800 -0.278 0.000 2.320 242 Q HA 0.508 4.846 4.340 -0.002 0.000 0.272 242 Q C -1.198 174.677 176.000 -0.208 0.000 1.023 242 Q CA -0.959 54.701 55.803 -0.238 0.000 0.855 242 Q CB 1.508 30.071 28.738 -0.291 0.000 1.367 242 Q HN 0.141 nan 8.270 nan 0.000 0.406 243 N N 2.376 121.002 118.700 -0.123 0.000 2.426 243 N HA 0.346 5.085 4.740 -0.002 0.000 0.257 243 N C -0.986 174.496 175.510 -0.048 0.000 1.002 243 N CA -0.405 52.599 53.050 -0.076 0.000 0.942 243 N CB 0.695 39.152 38.487 -0.051 0.000 1.112 243 N HN 0.444 nan 8.380 nan 0.000 0.499 244 L N 2.382 123.593 121.223 -0.021 0.000 2.466 244 L HA 0.237 4.576 4.340 -0.002 0.000 0.257 244 L C -0.082 176.790 176.870 0.004 0.000 1.189 244 L CA 0.241 55.089 54.840 0.013 0.000 0.813 244 L CB 0.704 42.802 42.059 0.066 0.000 1.118 244 L HN 0.587 nan 8.230 nan 0.000 0.471 245 D N 0.950 121.353 120.400 0.006 0.000 2.473 245 D HA 0.250 4.889 4.640 -0.002 0.000 0.226 245 D C -0.450 175.845 176.300 -0.009 0.000 1.089 245 D CA -0.385 53.619 54.000 0.006 0.000 0.883 245 D CB 0.459 41.264 40.800 0.009 0.000 1.029 245 D HN 0.270 nan 8.370 nan 0.000 0.517 246 K N 2.343 122.742 120.400 -0.001 0.000 2.382 246 K HA 0.190 4.509 4.320 -0.002 0.000 0.275 246 K C 0.611 177.243 176.600 0.054 0.000 1.009 246 K CA -0.182 56.086 56.287 -0.032 0.000 0.970 246 K CB 1.381 33.908 32.500 0.045 0.000 0.934 246 K HN 0.392 nan 8.250 nan 0.000 0.479 247 I N 0.773 121.326 120.570 -0.029 0.000 3.873 247 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 247 I C -0.339 175.916 176.117 0.230 0.000 1.186 247 I CA 0.048 61.393 61.300 0.074 0.000 1.362 247 I CB -0.602 37.382 38.000 -0.026 0.000 1.432 247 I HN 0.578 nan 8.210 nan 0.000 0.454 248 Y N 1.061 121.270 120.300 -0.152 0.000 2.526 248 Y HA -0.130 4.419 4.550 -0.002 0.000 0.022 248 Y C -0.219 175.592 175.900 -0.148 0.000 1.721 248 Y CA -0.025 57.972 58.100 -0.171 0.000 1.405 248 Y CB -0.663 37.725 38.460 -0.120 0.000 2.052 248 Y HN 0.212 nan 8.280 nan 0.000 0.257 249 I N 1.343 121.897 120.570 -0.028 0.000 3.095 249 I HA 0.779 4.947 4.170 -0.002 0.000 0.310 249 I C -0.562 175.519 176.117 -0.060 0.000 1.196 249 I CA -0.310 60.935 61.300 -0.093 0.000 0.985 249 I CB 2.111 40.086 38.000 -0.041 0.000 1.250 249 I HN 0.763 nan 8.210 nan 0.000 0.446 250 S N 1.799 117.237 115.700 -0.437 0.000 2.811 250 S HA 0.507 4.976 4.470 -0.002 0.000 0.311 250 S C 0.385 174.741 174.600 -0.407 0.000 1.152 250 S CA -0.403 57.642 58.200 -0.260 0.000 0.864 250 S CB 1.464 64.511 63.200 -0.254 0.000 1.226 250 S HN 0.557 nan 8.310 nan 0.000 0.541 251 S N 1.399 116.910 115.700 -0.315 0.000 2.404 251 S HA -0.194 4.275 4.470 -0.002 0.000 0.216 251 S C 2.064 176.828 174.600 0.272 0.000 1.039 251 S CA 1.802 59.863 58.200 -0.232 0.000 1.062 251 S CB -1.071 61.992 63.200 -0.228 0.000 1.046 251 S HN 0.856 nan 8.310 nan 0.000 0.415 252 Q N 1.574 121.571 119.800 0.328 0.000 1.817 252 Q HA -0.272 4.067 4.340 -0.002 0.000 0.290 252 Q C 0.881 176.899 176.000 0.030 0.000 1.048 252 Q CA 2.289 58.220 55.803 0.213 0.000 0.889 252 Q CB -0.930 27.910 28.738 0.170 0.000 0.991 252 Q HN 0.328 nan 8.270 nan 0.000 0.416 253 D N -0.224 119.976 120.400 -0.334 0.000 2.363 253 D HA 0.056 4.694 4.640 -0.002 0.000 0.226 253 D C 1.024 176.925 176.300 -0.665 0.000 1.020 253 D CA 0.516 54.178 54.000 -0.564 0.000 0.892 253 D CB -0.014 40.405 40.800 -0.635 0.000 0.900 253 D HN 0.320 nan 8.370 nan 0.000 0.531 254 F N -0.576 119.403 119.950 0.048 0.000 2.317 254 F HA 0.179 4.705 4.527 -0.002 0.000 0.290 254 F C 1.983 177.794 175.800 0.018 0.000 1.075 254 F CA 0.152 58.212 58.000 0.099 0.000 1.380 254 F CB -0.329 38.793 39.000 0.203 0.000 1.093 254 F HN -0.100 nan 8.300 nan 0.000 0.524 255 L N 0.076 121.385 121.223 0.143 0.000 2.093 255 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 255 L C 2.631 179.461 176.870 -0.066 0.000 1.085 255 L CA 1.122 55.946 54.840 -0.026 0.000 0.755 255 L CB -0.836 41.222 42.059 -0.001 0.000 0.904 255 L HN 0.179 nan 8.230 nan 0.000 0.435 256 A N 0.263 123.036 122.820 -0.078 0.000 2.016 256 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 256 A C 1.834 179.370 177.584 -0.079 0.000 1.162 256 A CA 1.445 53.433 52.037 -0.081 0.000 0.662 256 A CB -0.456 18.491 19.000 -0.087 0.000 0.812 256 A HN 0.551 nan 8.150 nan 0.000 0.450 257 D N -0.172 120.173 120.400 -0.092 0.000 2.088 257 D HA -0.289 4.350 4.640 -0.002 0.000 0.191 257 D C 1.923 178.199 176.300 -0.040 0.000 0.992 257 D CA 2.045 56.010 54.000 -0.059 0.000 0.831 257 D CB -0.510 40.267 40.800 -0.038 0.000 0.973 257 D HN 0.322 nan 8.370 nan 0.000 0.447 258 M N -0.027 119.540 119.600 -0.056 0.000 2.088 258 M HA -0.242 4.236 4.480 -0.002 0.000 0.256 258 M C 1.832 178.080 176.300 -0.087 0.000 1.071 258 M CA 1.878 57.121 55.300 -0.095 0.000 1.097 258 M CB -0.249 32.217 32.600 -0.222 0.000 1.315 258 M HN 0.018 nan 8.290 nan 0.000 0.406 259 K N -0.416 119.932 120.400 -0.088 0.000 2.519 259 K HA -0.158 4.161 4.320 -0.002 0.000 0.196 259 K C 0.574 177.148 176.600 -0.044 0.000 1.041 259 K CA 1.197 57.441 56.287 -0.072 0.000 0.954 259 K CB -0.146 32.314 32.500 -0.066 0.000 0.774 259 K HN 0.465 nan 8.250 nan 0.000 0.480 260 D N -0.557 119.823 120.400 -0.034 0.000 2.433 260 D HA 0.036 4.675 4.640 -0.002 0.000 0.211 260 D C 0.464 176.765 176.300 0.001 0.000 1.114 260 D CA 0.194 54.185 54.000 -0.014 0.000 0.837 260 D CB 0.505 41.294 40.800 -0.017 0.000 0.984 260 D HN -0.172 nan 8.370 nan 0.000 0.505 261 K N 0.201 120.602 120.400 0.001 0.000 2.437 261 K HA 0.259 4.577 4.320 -0.002 0.000 0.198 261 K C -0.430 176.192 176.600 0.036 0.000 1.024 261 K CA -0.078 56.221 56.287 0.020 0.000 1.148 261 K CB 0.185 32.699 32.500 0.024 0.000 0.860 261 K HN -0.068 nan 8.250 nan 0.000 0.515 262 S N 0.298 116.023 115.700 0.041 0.000 3.418 262 S HA -0.277 4.191 4.470 -0.002 0.000 0.857 262 S C -0.387 174.290 174.600 0.128 0.000 1.161 262 S CA -0.250 58.002 58.200 0.087 0.000 0.994 262 S CB -0.544 62.711 63.200 0.092 0.000 0.757 262 S HN 0.391 nan 8.310 nan 0.000 0.273 263 Y N 3.564 123.866 120.300 0.004 0.000 3.351 263 Y HA -0.282 4.267 4.550 -0.002 0.000 0.370 263 Y C 1.704 177.612 175.900 0.014 0.000 1.168 263 Y CA 2.070 60.173 58.100 0.005 0.000 1.515 263 Y CB 0.286 38.748 38.460 0.002 0.000 1.060 263 Y HN 0.945 nan 8.280 nan 0.000 0.621 264 E N 0.468 120.816 120.200 0.247 0.000 4.584 264 E HA -0.371 3.978 4.350 -0.002 0.000 0.282 264 E C 1.204 177.867 176.600 0.104 0.000 0.747 264 E CA 1.809 58.304 56.400 0.158 0.000 1.563 264 E CB -0.927 28.859 29.700 0.144 0.000 1.779 264 E HN 0.870 nan 8.360 nan 0.000 0.408 265 E N 0.548 120.800 120.200 0.087 0.000 2.290 265 E HA 0.032 4.381 4.350 -0.002 0.000 0.197 265 E C 1.528 178.146 176.600 0.030 0.000 0.948 265 E CA 0.929 57.371 56.400 0.071 0.000 0.895 265 E CB 0.279 30.021 29.700 0.069 0.000 0.865 265 E HN 0.288 nan 8.360 nan 0.000 0.486 266 K N -0.313 120.075 120.400 -0.020 0.000 2.410 266 K HA 0.227 4.546 4.320 -0.002 0.000 0.200 266 K C 1.291 177.826 176.600 -0.108 0.000 1.023 266 K CA 0.058 56.294 56.287 -0.086 0.000 1.149 266 K CB 0.472 32.899 32.500 -0.123 0.000 0.859 266 K HN 0.104 nan 8.250 nan 0.000 0.514 267 I N 1.058 121.588 120.570 -0.066 0.000 2.556 267 I HA -0.164 4.004 4.170 -0.002 0.000 0.251 267 I C 2.227 178.385 176.117 0.069 0.000 1.105 267 I CA 0.398 61.660 61.300 -0.062 0.000 1.436 267 I CB 0.110 38.076 38.000 -0.057 0.000 1.139 267 I HN 0.082 nan 8.210 nan 0.000 0.438 268 V N -0.630 119.369 119.914 0.142 0.000 2.427 268 V HA -0.081 4.038 4.120 -0.002 0.000 0.248 268 V C 1.301 177.576 176.094 0.301 0.000 1.051 268 V CA 0.818 63.312 62.300 0.325 0.000 1.048 268 V CB -0.892 31.078 31.823 0.244 0.000 0.666 268 V HN 0.212 nan 8.190 nan 0.000 0.456 269 R N 0.579 121.169 120.500 0.149 0.000 2.390 269 R HA 0.435 4.773 4.340 -0.002 0.000 0.291 269 R C 0.533 176.817 176.300 -0.027 0.000 1.070 269 R CA 0.387 56.513 56.100 0.044 0.000 1.014 269 R CB 0.624 30.813 30.300 -0.185 0.000 1.007 269 R HN 1.000 nan 8.270 nan 0.000 0.466 270 C N 1.618 120.953 119.300 0.059 0.000 4.395 270 C HA -0.109 4.349 4.460 -0.002 0.000 0.314 270 C C 0.330 175.460 174.990 0.233 0.000 1.198 270 C CA 0.403 59.495 59.018 0.123 0.000 2.199 270 C CB -2.689 25.034 27.740 -0.030 0.000 1.280 270 C HN 1.269 nan 8.230 nan 0.000 0.686 271 H N -1.259 117.903 119.070 0.154 0.000 1.798 271 H HA -0.098 4.457 4.556 -0.002 0.000 0.115 271 H C 1.065 176.415 175.328 0.037 0.000 1.261 271 H CA 0.272 56.386 56.048 0.110 0.000 0.454 271 H CB -1.151 28.682 29.762 0.119 0.000 0.320 271 H HN 0.677 nan 8.280 nan 0.000 0.207 272 L N 1.786 122.937 121.223 -0.121 0.000 2.265 272 L HA 0.006 4.344 4.340 -0.002 0.000 0.215 272 L C 1.446 178.294 176.870 -0.038 0.000 1.117 272 L CA 1.668 56.416 54.840 -0.153 0.000 0.782 272 L CB -0.753 41.344 42.059 0.065 0.000 0.914 272 L HN 0.473 nan 8.230 nan 0.000 0.441 273 Y N -1.861 118.437 120.300 -0.003 0.000 2.510 273 Y HA 0.021 4.569 4.550 -0.002 0.000 0.273 273 Y C 2.260 178.258 175.900 0.163 0.000 1.119 273 Y CA 0.020 58.251 58.100 0.218 0.000 1.286 273 Y CB 0.269 38.852 38.460 0.204 0.000 1.061 273 Y HN 0.239 nan 8.280 nan 0.000 0.542 274 Q N 0.041 119.924 119.800 0.138 0.000 2.204 274 Q HA -0.009 4.330 4.340 -0.002 0.000 0.198 274 Q C 2.203 178.136 176.000 -0.111 0.000 0.946 274 Q CA 0.867 56.696 55.803 0.044 0.000 0.859 274 Q CB 0.044 28.775 28.738 -0.012 0.000 0.946 274 Q HN 0.570 nan 8.270 nan 0.000 0.474 275 I N 0.107 120.479 120.570 -0.329 0.000 2.099 275 I HA -0.224 3.945 4.170 -0.002 0.000 0.239 275 I C 0.561 176.266 176.117 -0.686 0.000 1.066 275 I CA 1.345 62.225 61.300 -0.700 0.000 1.324 275 I CB -0.109 37.125 38.000 -1.277 0.000 1.037 275 I HN 0.001 nan 8.210 nan 0.000 0.401 276 F N -0.464 119.295 119.950 -0.319 0.000 2.701 276 F HA 0.340 4.866 4.527 -0.002 0.000 0.315 276 F C 0.345 175.794 175.800 -0.585 0.000 1.277 276 F CA -0.176 57.590 58.000 -0.390 0.000 1.180 276 F CB -0.036 38.714 39.000 -0.417 0.000 1.273 276 F HN -0.069 nan 8.300 nan 0.000 0.532 277 F N -1.532 118.424 119.950 0.010 0.000 1.798 277 F HA 0.083 4.609 4.527 -0.002 0.000 0.311 277 F C 1.738 177.550 175.800 0.020 0.000 1.089 277 F CA -0.299 57.713 58.000 0.020 0.000 1.238 277 F CB 0.205 39.215 39.000 0.017 0.000 1.668 277 F HN -0.261 nan 8.300 nan 0.000 0.415 278 R N 0.960 121.597 120.500 0.228 0.000 2.312 278 R HA 0.347 4.686 4.340 -0.002 0.000 0.205 278 R C 1.049 177.387 176.300 0.065 0.000 0.904 278 R CA 0.653 56.831 56.100 0.129 0.000 1.052 278 R CB 0.035 30.425 30.300 0.150 0.000 1.014 278 R HN 0.323 nan 8.270 nan 0.000 0.503 279 G N 1.335 110.149 108.800 0.022 0.000 2.305 279 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.287 279 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.287 279 G C -0.215 174.667 174.900 -0.030 0.000 1.036 279 G CA 0.536 45.613 45.100 -0.038 0.000 0.887 279 G HN 0.294 nan 8.290 nan 0.000 0.505 280 D N -0.666 119.726 120.400 -0.014 0.000 2.387 280 D HA 0.065 4.703 4.640 -0.002 0.000 0.257 280 D C 1.983 178.319 176.300 0.061 0.000 1.198 280 D CA 0.410 54.443 54.000 0.054 0.000 0.945 280 D CB 0.243 41.034 40.800 -0.016 0.000 0.907 280 D HN 0.444 nan 8.370 nan 0.000 0.518 281 L N -1.645 119.534 121.223 -0.072 0.000 2.388 281 L HA 0.048 4.387 4.340 -0.002 0.000 0.209 281 L C 1.374 178.090 176.870 -0.257 0.000 1.061 281 L CA 0.654 55.422 54.840 -0.120 0.000 0.834 281 L CB 0.203 42.111 42.059 -0.250 0.000 1.029 281 L HN -0.012 nan 8.230 nan 0.000 0.473 282 Y N -0.770 119.278 120.300 -0.421 0.000 2.499 282 Y HA 0.172 4.721 4.550 -0.002 0.000 0.253 282 Y C 1.391 176.958 175.900 -0.554 0.000 1.105 282 Y CA -0.512 57.249 58.100 -0.564 0.000 1.240 282 Y CB 0.302 38.561 38.460 -0.335 0.000 1.289 282 Y HN 0.248 nan 8.280 nan 0.000 0.534 283 N N 1.497 120.025 118.700 -0.288 0.000 2.530 283 N HA 0.012 4.751 4.740 -0.002 0.000 0.216 283 N C -0.641 174.809 175.510 -0.102 0.000 1.315 283 N CA 0.433 53.406 53.050 -0.128 0.000 0.858 283 N CB -1.349 37.143 38.487 0.008 0.000 1.138 283 N HN 0.342 nan 8.380 nan 0.000 0.473 284 F N -2.924 116.864 119.950 -0.270 0.000 2.773 284 F HA 0.557 5.082 4.527 -0.002 0.000 0.314 284 F C -0.814 174.779 175.800 -0.345 0.000 1.160 284 F CA -1.763 56.083 58.000 -0.257 0.000 0.920 284 F CB 0.365 39.233 39.000 -0.220 0.000 1.323 284 F HN -0.144 nan 8.300 nan 0.000 0.457 285 E N 1.071 121.293 120.200 0.036 0.000 2.404 285 E HA 0.346 4.695 4.350 -0.002 0.000 0.261 285 E C -0.052 176.562 176.600 0.023 0.000 1.074 285 E CA -0.249 56.134 56.400 -0.029 0.000 0.917 285 E CB 1.157 30.868 29.700 0.019 0.000 0.965 285 E HN 0.726 nan 8.360 nan 0.000 0.433 286 I N 0.759 121.296 120.570 -0.054 0.000 3.025 286 I HA 0.168 4.337 4.170 -0.002 0.000 0.236 286 I C 1.445 177.617 176.117 0.093 0.000 1.063 286 I CA 0.967 62.294 61.300 0.044 0.000 1.476 286 I CB -0.702 37.305 38.000 0.012 0.000 1.331 286 I HN 0.816 nan 8.210 nan 0.000 0.457 287 G N 1.612 110.438 108.800 0.043 0.000 2.578 287 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.284 287 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.284 287 G C -1.685 173.247 174.900 0.052 0.000 1.283 287 G CA 0.306 45.428 45.100 0.037 0.000 0.944 287 G HN 0.268 nan 8.290 nan 0.000 0.558 288 P HA 0.004 nan 4.420 nan 0.000 0.216 288 P C 0.993 178.309 177.300 0.026 0.000 1.153 288 P CA 1.461 64.577 63.100 0.027 0.000 0.848 288 P CB 0.037 31.748 31.700 0.019 0.000 0.787 289 N N -0.070 118.653 118.700 0.038 0.000 3.131 289 N HA 0.438 5.176 4.740 -0.002 0.000 0.312 289 N C -0.536 174.997 175.510 0.038 0.000 1.433 289 N CA 0.111 53.181 53.050 0.033 0.000 1.141 289 N CB 0.424 38.940 38.487 0.047 0.000 1.431 289 N HN 0.070 nan 8.380 nan 0.000 0.523 290 A N 0.549 123.391 122.820 0.036 0.000 2.567 290 A HA 0.586 4.905 4.320 -0.002 0.000 0.291 290 A C -1.444 176.168 177.584 0.046 0.000 1.048 290 A CA -0.664 51.395 52.037 0.036 0.000 0.661 290 A CB 1.119 20.227 19.000 0.181 0.000 1.288 290 A HN 0.119 nan 8.150 nan 0.000 0.424 291 I N -2.613 117.978 120.570 0.036 0.000 3.354 291 I HA 0.784 4.953 4.170 -0.002 0.000 0.316 291 I C -0.864 175.304 176.117 0.085 0.000 1.182 291 I CA -0.732 60.590 61.300 0.037 0.000 0.942 291 I CB 1.602 39.588 38.000 -0.023 0.000 1.299 291 I HN 0.730 nan 8.210 nan 0.000 0.473 292 E N 1.015 121.229 120.200 0.023 0.000 2.176 292 E HA 0.616 4.964 4.350 -0.002 0.000 0.267 292 E C 0.292 176.836 176.600 -0.094 0.000 0.893 292 E CA -0.433 55.971 56.400 0.006 0.000 0.761 292 E CB 2.321 32.011 29.700 -0.017 0.000 1.133 292 E HN 0.762 nan 8.360 nan 0.000 0.409 293 A N 3.312 126.054 122.820 -0.129 0.000 1.972 293 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 293 A C 1.803 179.149 177.584 -0.395 0.000 1.169 293 A CA 2.079 53.977 52.037 -0.232 0.000 0.635 293 A CB -0.217 18.545 19.000 -0.396 0.000 0.810 293 A HN 0.641 nan 8.150 nan 0.000 0.446 294 T N -0.613 113.709 114.554 -0.387 0.000 2.978 294 T HA -0.016 4.333 4.350 -0.002 0.000 0.262 294 T C 1.886 176.551 174.700 -0.058 0.000 1.063 294 T CA 1.275 63.255 62.100 -0.200 0.000 1.140 294 T CB -0.044 68.714 68.868 -0.184 0.000 0.886 294 T HN 0.503 nan 8.240 nan 0.000 0.470 295 K N 0.935 121.273 120.400 -0.103 0.000 2.002 295 K HA 0.012 4.331 4.320 -0.002 0.000 0.209 295 K C 2.164 178.676 176.600 -0.147 0.000 1.048 295 K CA 1.139 57.376 56.287 -0.083 0.000 0.930 295 K CB -0.397 32.054 32.500 -0.082 0.000 0.714 295 K HN 0.228 nan 8.250 nan 0.000 0.438 296 L N -0.288 120.743 121.223 -0.320 0.000 2.012 296 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 296 L C 0.567 177.022 176.870 -0.692 0.000 1.073 296 L CA 1.171 55.635 54.840 -0.627 0.000 0.748 296 L CB -0.170 41.217 42.059 -1.120 0.000 0.891 296 L HN 0.183 nan 8.230 nan 0.000 0.431 297 Y N -0.606 119.772 120.300 0.130 0.000 2.915 297 Y HA 0.249 4.798 4.550 -0.002 0.000 0.350 297 Y C -1.543 174.499 175.900 0.237 0.000 1.061 297 Y CA -3.104 55.121 58.100 0.208 0.000 1.179 297 Y CB -0.389 38.272 38.460 0.335 0.000 1.180 297 Y HN -0.015 nan 8.280 nan 0.000 0.605 298 P HA -0.169 nan 4.420 nan 0.000 0.219 298 P C 0.628 178.056 177.300 0.212 0.000 1.150 298 P CA 1.447 64.662 63.100 0.190 0.000 0.814 298 P CB 0.515 32.282 31.700 0.112 0.000 0.787 299 E N 0.325 120.645 120.200 0.200 0.000 2.153 299 E HA -0.062 4.286 4.350 -0.002 0.000 0.194 299 E C 0.900 177.599 176.600 0.166 0.000 0.988 299 E CA 0.417 56.914 56.400 0.161 0.000 0.811 299 E CB -1.736 28.052 29.700 0.146 0.000 0.746 299 E HN 0.038 nan 8.360 nan 0.000 0.466 300 V N 2.969 123.027 119.914 0.241 0.000 2.740 300 V HA -0.032 4.087 4.120 -0.002 0.000 0.303 300 V C 0.724 176.942 176.094 0.207 0.000 1.054 300 V CA -0.235 62.172 62.300 0.178 0.000 1.106 300 V CB 0.691 32.612 31.823 0.163 0.000 0.957 300 V HN 0.327 nan 8.190 nan 0.000 0.486 301 K N 5.596 126.052 120.400 0.094 0.000 2.219 301 K HA 0.219 4.537 4.320 -0.002 0.000 0.280 301 K C -0.843 175.819 176.600 0.103 0.000 1.104 301 K CA -0.334 55.984 56.287 0.051 0.000 0.925 301 K CB -0.052 32.457 32.500 0.014 0.000 1.261 301 K HN 0.686 nan 8.250 nan 0.000 0.445 302 Y N -0.464 119.932 120.300 0.159 0.000 2.323 302 Y HA 0.461 5.009 4.550 -0.002 0.000 0.331 302 Y C -0.233 175.763 175.900 0.160 0.000 1.092 302 Y CA -1.616 56.597 58.100 0.189 0.000 1.150 302 Y CB 1.000 39.627 38.460 0.279 0.000 1.200 302 Y HN 0.101 nan 8.280 nan 0.000 0.472 303 V N 4.499 124.595 119.914 0.304 0.000 2.530 303 V HA 0.205 4.324 4.120 -0.002 0.000 0.282 303 V C 0.592 176.892 176.094 0.343 0.000 1.048 303 V CA -0.116 62.338 62.300 0.256 0.000 0.997 303 V CB 1.054 33.046 31.823 0.282 0.000 0.987 303 V HN 1.064 nan 8.190 nan 0.000 0.477 304 T N 3.493 118.201 114.554 0.257 0.000 2.874 304 T HA 0.286 4.635 4.350 -0.002 0.000 0.281 304 T C 0.976 175.810 174.700 0.223 0.000 0.994 304 T CA -0.797 61.452 62.100 0.250 0.000 1.015 304 T CB 0.889 69.861 68.868 0.172 0.000 1.028 304 T HN 0.356 nan 8.240 nan 0.000 0.523 305 M N 0.860 120.556 119.600 0.160 0.000 2.630 305 M HA 0.073 4.552 4.480 -0.002 0.000 0.254 305 M C 0.841 177.225 176.300 0.139 0.000 1.092 305 M CA 0.650 56.027 55.300 0.128 0.000 1.087 305 M CB -1.658 30.917 32.600 -0.042 0.000 1.453 305 M HN 0.699 nan 8.290 nan 0.000 0.509 306 D N 0.150 120.623 120.400 0.121 0.000 2.106 306 D HA -0.036 4.603 4.640 -0.002 0.000 0.203 306 D C 1.945 178.322 176.300 0.129 0.000 0.977 306 D CA 1.281 55.343 54.000 0.104 0.000 0.844 306 D CB 0.015 40.859 40.800 0.073 0.000 1.002 306 D HN 0.174 nan 8.370 nan 0.000 0.461 307 S N -0.627 115.155 115.700 0.137 0.000 2.402 307 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 307 S C 1.681 176.381 174.600 0.167 0.000 1.021 307 S CA 0.445 58.722 58.200 0.128 0.000 0.974 307 S CB -0.296 62.970 63.200 0.110 0.000 0.800 307 S HN 0.305 nan 8.310 nan 0.000 0.484 308 Y N 1.897 122.269 120.300 0.121 0.000 2.184 308 Y HA 0.060 4.609 4.550 -0.002 0.000 0.290 308 Y C 1.851 177.869 175.900 0.197 0.000 1.129 308 Y CA 1.188 59.383 58.100 0.157 0.000 1.144 308 Y CB -0.213 38.358 38.460 0.184 0.000 0.995 308 Y HN 0.111 nan 8.280 nan 0.000 0.513 309 L N 0.236 121.666 121.223 0.344 0.000 2.291 309 L HA -0.148 4.191 4.340 -0.002 0.000 0.214 309 L C 1.815 178.819 176.870 0.224 0.000 1.120 309 L CA 1.111 56.127 54.840 0.293 0.000 0.799 309 L CB -0.362 41.832 42.059 0.226 0.000 0.925 309 L HN 0.233 nan 8.230 nan 0.000 0.446 310 E N 1.139 121.427 120.200 0.147 0.000 2.428 310 E HA -0.156 4.193 4.350 -0.002 0.000 0.199 310 E C 1.344 177.976 176.600 0.052 0.000 1.172 310 E CA 0.142 56.598 56.400 0.094 0.000 0.941 310 E CB 0.110 29.851 29.700 0.070 0.000 1.001 310 E HN 0.531 nan 8.360 nan 0.000 0.501 311 R N -2.691 117.838 120.500 0.047 0.000 2.580 311 R HA 0.033 4.372 4.340 -0.002 0.000 0.285 311 R C 0.936 177.213 176.300 -0.039 0.000 0.947 311 R CA -0.356 55.723 56.100 -0.036 0.000 1.102 311 R CB -0.526 29.686 30.300 -0.146 0.000 1.696 311 R HN 0.018 nan 8.270 nan 0.000 0.506 312 Y N 2.043 122.332 120.300 -0.018 0.000 2.561 312 Y HA 0.112 4.661 4.550 -0.002 0.000 0.291 312 Y C 1.206 177.159 175.900 0.088 0.000 1.141 312 Y CA 0.617 58.721 58.100 0.008 0.000 1.303 312 Y CB 0.717 39.180 38.460 0.006 0.000 1.015 312 Y HN 0.103 nan 8.280 nan 0.000 0.547 313 V N 0.000 120.073 119.914 0.266 0.000 2.409 313 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 313 V CA 0.000 62.431 62.300 0.219 0.000 1.235 313 V CB 0.000 31.967 31.823 0.240 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556