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 2c6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHYGLKGITC VETSISHIDG EKGRLIYRGH HAKDIALNHS FEEAAYLILF DATA SEQUENCE GKLPSTEELQ VFKDKLAAER NLPEHIERLI QSLPNNMDDM SVLRTVVSAL DATA SEQUENCE GENTYTFHPK TEEAIRLIAI TPSIIAYRKR WTRGEQAIAP SSQYGHVENY DATA SEQUENCE YYMLTGEQPS EAKKKALETY MILATEHGMN ASTFSARVTL STESDLVSAV DATA SEQUENCE TAALGTMKGP LHGGAPSAVT KMLEDIGEKE HAEAYLKEKL EKGERLMGFG DATA SEQUENCE HRVYKTKDPR AEALRQKAEE VAGNDRDLDL ALHVEAEAIR LLEIYKPGRK DATA SEQUENCE LYTNVEFYAA AVMRAIDFDD ELFTPTFSAS RMVGWCAHVL EQAENNMIFR DATA SEQUENCE PSAQYTGAIP EEV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.974 176.094 -0.200 0.000 1.182 2 V CA 0.000 62.106 62.300 -0.324 0.000 1.235 2 V CB 0.000 31.604 31.823 -0.364 0.000 1.184 3 H N 3.976 123.003 119.070 -0.071 0.000 2.556 3 H HA 0.409 4.728 4.556 -0.395 0.000 0.240 3 H C -0.533 174.827 175.328 0.054 0.000 1.543 3 H CA -0.785 55.296 56.048 0.056 0.000 1.287 3 H CB 0.136 29.924 29.762 0.043 0.000 1.529 3 H HN 0.638 nan 8.280 nan 0.000 0.553 4 Y N 0.694 121.069 120.300 0.126 0.000 2.804 4 Y HA 0.119 4.431 4.550 -0.396 0.000 0.338 4 Y C 1.807 177.751 175.900 0.072 0.000 1.252 4 Y CA 1.020 59.168 58.100 0.080 0.000 1.576 4 Y CB 0.066 38.559 38.460 0.055 0.000 1.223 4 Y HN 0.837 nan 8.280 nan 0.000 0.536 5 G N 2.513 111.420 108.800 0.178 0.000 2.189 5 G HA2 -0.360 3.363 3.960 -0.395 0.000 0.267 5 G HA3 -0.360 3.363 3.960 -0.395 0.000 0.267 5 G C 0.595 175.556 174.900 0.101 0.000 0.975 5 G CA 0.126 45.302 45.100 0.127 0.000 0.644 5 G HN 0.838 nan 8.290 nan 0.000 0.537 6 L N -1.709 119.584 121.223 0.117 0.000 4.001 6 L HA -0.185 3.918 4.340 -0.395 0.000 0.413 6 L C 0.997 177.871 176.870 0.005 0.000 1.185 6 L CA 1.309 56.193 54.840 0.074 0.000 0.963 6 L CB -1.284 40.807 42.059 0.054 0.000 1.976 6 L HN 0.516 nan 8.230 nan 0.000 0.939 7 K N 0.687 121.102 120.400 0.025 0.000 2.447 7 K HA 0.289 4.372 4.320 -0.395 0.000 0.281 7 K C 1.366 177.935 176.600 -0.051 0.000 1.031 7 K CA 0.789 57.072 56.287 -0.006 0.000 1.019 7 K CB 0.526 33.039 32.500 0.021 0.000 0.918 7 K HN 0.375 nan 8.250 nan 0.000 0.476 8 G N 2.558 111.323 108.800 -0.059 0.000 2.205 8 G HA2 -0.222 3.501 3.960 -0.395 0.000 0.261 8 G HA3 -0.222 3.501 3.960 -0.395 0.000 0.261 8 G C 0.101 174.936 174.900 -0.108 0.000 0.980 8 G CA -0.307 44.747 45.100 -0.076 0.000 0.632 8 G HN 0.474 nan 8.290 nan 0.000 0.533 9 I N 2.371 122.871 120.570 -0.116 0.000 2.337 9 I HA 0.318 4.251 4.170 -0.395 0.000 0.291 9 I C 0.557 176.628 176.117 -0.076 0.000 1.046 9 I CA -0.140 61.096 61.300 -0.106 0.000 1.324 9 I CB 0.487 38.443 38.000 -0.074 0.000 1.409 9 I HN -0.038 nan 8.210 nan 0.000 0.494 10 T N 5.562 120.087 114.554 -0.048 0.000 3.477 10 T HA 0.109 4.222 4.350 -0.395 0.000 0.347 10 T C 1.167 175.869 174.700 0.003 0.000 1.567 10 T CA -0.388 61.694 62.100 -0.031 0.000 1.169 10 T CB -0.404 68.454 68.868 -0.016 0.000 1.196 10 T HN 0.826 nan 8.240 nan 0.000 0.768 11 C N 0.959 120.263 119.300 0.008 0.000 2.551 11 C HA 0.486 4.709 4.460 -0.395 0.000 0.284 11 C C 0.595 175.683 174.990 0.163 0.000 1.329 11 C CA -0.869 58.215 59.018 0.110 0.000 1.683 11 C CB -2.011 25.855 27.740 0.211 0.000 1.730 11 C HN 0.459 nan 8.230 nan 0.000 0.591 12 V N -0.496 119.473 119.914 0.092 0.000 3.087 12 V HA 0.528 4.411 4.120 -0.395 0.000 0.306 12 V C -1.016 175.122 176.094 0.074 0.000 1.187 12 V CA -0.522 61.851 62.300 0.122 0.000 0.999 12 V CB 2.137 34.059 31.823 0.164 0.000 1.049 12 V HN 0.294 nan 8.190 nan 0.000 0.431 13 E N 0.671 120.914 120.200 0.073 0.000 2.199 13 E HA 0.755 4.868 4.350 -0.395 0.000 0.269 13 E C -1.044 175.582 176.600 0.044 0.000 0.899 13 E CA -0.246 56.178 56.400 0.040 0.000 0.772 13 E CB 2.040 31.756 29.700 0.026 0.000 1.155 13 E HN 0.894 nan 8.360 nan 0.000 0.408 14 T N 1.223 115.790 114.554 0.020 0.000 3.047 14 T HA 0.224 4.337 4.350 -0.395 0.000 0.340 14 T C -0.804 173.877 174.700 -0.033 0.000 1.421 14 T CA -0.375 61.722 62.100 -0.004 0.000 1.090 14 T CB 0.927 69.802 68.868 0.011 0.000 1.292 14 T HN 0.357 nan 8.240 nan 0.000 0.480 15 S N 3.646 119.311 115.700 -0.059 0.000 2.562 15 S HA 0.373 4.606 4.470 -0.395 0.000 0.246 15 S C 1.093 175.643 174.600 -0.083 0.000 1.056 15 S CA -0.519 57.647 58.200 -0.058 0.000 1.042 15 S CB -0.618 62.554 63.200 -0.047 0.000 0.822 15 S HN 0.655 nan 8.310 nan 0.000 0.465 16 I N 1.290 121.786 120.570 -0.125 0.000 2.947 16 I HA 0.184 4.117 4.170 -0.395 0.000 0.263 16 I C 0.849 176.886 176.117 -0.133 0.000 1.130 16 I CA 0.344 61.536 61.300 -0.180 0.000 1.448 16 I CB 0.292 38.066 38.000 -0.376 0.000 1.222 16 I HN 0.540 nan 8.210 nan 0.000 0.453 17 S N -0.907 114.746 115.700 -0.079 0.000 2.565 17 S HA 0.528 4.760 4.470 -0.395 0.000 0.269 17 S C -1.190 173.448 174.600 0.064 0.000 1.153 17 S CA -0.745 57.420 58.200 -0.058 0.000 0.835 17 S CB 2.319 65.407 63.200 -0.187 0.000 1.122 17 S HN 0.249 nan 8.310 nan 0.000 0.462 18 H N 0.634 119.673 119.070 -0.053 0.000 2.865 18 H HA 0.721 5.042 4.556 -0.391 0.000 0.362 18 H C -1.124 174.178 175.328 -0.044 0.000 1.114 18 H CA -0.705 55.323 56.048 -0.034 0.000 1.208 18 H CB 1.421 31.171 29.762 -0.020 0.000 1.727 18 H HN 1.004 nan 8.280 nan 0.000 0.534 19 I N 2.645 122.885 120.570 -0.549 0.000 2.436 19 I HA 0.434 4.367 4.170 -0.395 0.000 0.289 19 I C -1.378 174.308 176.117 -0.718 0.000 1.010 19 I CA -0.557 60.441 61.300 -0.503 0.000 1.098 19 I CB 1.803 39.629 38.000 -0.290 0.000 1.266 19 I HN 0.530 nan 8.210 nan 0.000 0.434 20 D N 5.187 125.263 120.400 -0.539 0.000 2.461 20 D HA 0.325 4.728 4.640 -0.395 0.000 0.240 20 D C 0.922 177.051 176.300 -0.286 0.000 1.094 20 D CA -0.137 53.650 54.000 -0.355 0.000 0.868 20 D CB 2.015 42.711 40.800 -0.173 0.000 1.062 20 D HN 0.877 nan 8.370 nan 0.000 0.530 21 G N 3.559 112.167 108.800 -0.320 0.000 2.679 21 G HA2 -0.331 3.392 3.960 -0.395 0.000 0.217 21 G HA3 -0.331 3.392 3.960 -0.395 0.000 0.217 21 G C 1.252 176.062 174.900 -0.151 0.000 1.267 21 G CA 0.918 45.815 45.100 -0.338 0.000 0.799 21 G HN 0.474 nan 8.290 nan 0.000 0.606 22 E N 0.804 120.957 120.200 -0.078 0.000 2.020 22 E HA -0.119 3.993 4.350 -0.395 0.000 0.229 22 E C 1.198 177.789 176.600 -0.015 0.000 1.022 22 E CA 0.967 57.351 56.400 -0.026 0.000 0.903 22 E CB -0.224 29.470 29.700 -0.010 0.000 0.812 22 E HN 0.355 nan 8.360 nan 0.000 0.529 23 K N 0.336 120.732 120.400 -0.007 0.000 2.451 23 K HA 0.102 4.185 4.320 -0.395 0.000 0.280 23 K C 0.381 176.990 176.600 0.014 0.000 1.020 23 K CA 0.528 56.819 56.287 0.007 0.000 1.008 23 K CB 0.587 33.102 32.500 0.025 0.000 0.917 23 K HN 0.333 nan 8.250 nan 0.000 0.478 24 G N 4.805 113.617 108.800 0.021 0.000 3.003 24 G HA2 -0.056 3.667 3.960 -0.395 0.000 0.266 24 G HA3 -0.056 3.667 3.960 -0.395 0.000 0.266 24 G C 0.043 174.988 174.900 0.075 0.000 0.755 24 G CA -0.204 44.937 45.100 0.068 0.000 2.061 24 G HN 0.622 nan 8.290 nan 0.000 0.599 25 R N 0.099 120.656 120.500 0.094 0.000 2.725 25 R HA 0.742 4.845 4.340 -0.395 0.000 0.277 25 R C -2.069 174.298 176.300 0.111 0.000 0.987 25 R CA -1.210 54.957 56.100 0.112 0.000 0.901 25 R CB 1.842 32.229 30.300 0.145 0.000 1.207 25 R HN 0.152 nan 8.270 nan 0.000 0.463 26 L N 2.489 123.808 121.223 0.160 0.000 2.439 26 L HA 0.549 4.652 4.340 -0.395 0.000 0.270 26 L C -1.867 175.141 176.870 0.230 0.000 0.972 26 L CA -0.806 54.108 54.840 0.123 0.000 0.836 26 L CB 1.692 43.822 42.059 0.119 0.000 1.255 26 L HN 0.729 nan 8.230 nan 0.000 0.404 27 I N 4.989 125.672 120.570 0.189 0.000 2.441 27 I HA 0.478 4.411 4.170 -0.395 0.000 0.295 27 I C -1.061 175.220 176.117 0.273 0.000 0.994 27 I CA -0.489 60.942 61.300 0.219 0.000 1.144 27 I CB 1.488 39.552 38.000 0.107 0.000 1.314 27 I HN 0.361 nan 8.210 nan 0.000 0.445 28 Y N 4.945 125.261 120.300 0.026 0.000 2.331 28 Y HA 0.473 4.787 4.550 -0.394 0.000 0.338 28 Y C 0.623 176.535 175.900 0.020 0.000 0.992 28 Y CA -1.095 57.006 58.100 0.002 0.000 1.121 28 Y CB 1.151 39.595 38.460 -0.027 0.000 1.184 28 Y HN 0.404 nan 8.280 nan 0.000 0.469 29 R N 2.327 122.890 120.500 0.105 0.000 3.424 29 R HA -0.270 3.833 4.340 -0.395 0.000 0.247 29 R C 1.121 177.508 176.300 0.145 0.000 1.000 29 R CA 1.091 57.236 56.100 0.076 0.000 0.672 29 R CB -1.951 28.372 30.300 0.040 0.000 1.042 29 R HN 1.225 nan 8.270 nan 0.000 0.470 30 G N -1.827 107.040 108.800 0.111 0.000 2.232 30 G HA2 -0.289 3.434 3.960 -0.395 0.000 0.226 30 G HA3 -0.289 3.434 3.960 -0.395 0.000 0.226 30 G C 0.007 174.881 174.900 -0.044 0.000 0.996 30 G CA 0.414 45.535 45.100 0.035 0.000 0.626 30 G HN 0.598 nan 8.290 nan 0.000 0.509 31 H N -0.388 118.656 119.070 -0.044 0.000 2.676 31 H HA 0.747 5.064 4.556 -0.398 0.000 0.352 31 H C 0.125 175.415 175.328 -0.063 0.000 1.193 31 H CA -0.522 55.487 56.048 -0.065 0.000 1.243 31 H CB 0.691 30.449 29.762 -0.007 0.000 1.751 31 H HN 0.404 nan 8.280 nan 0.000 0.567 32 H N -0.659 118.502 119.070 0.152 0.000 2.511 32 H HA 0.339 4.662 4.556 -0.388 0.000 0.346 32 H C 0.660 175.976 175.328 -0.020 0.000 1.128 32 H CA -0.003 56.089 56.048 0.074 0.000 1.342 32 H CB 1.516 31.302 29.762 0.040 0.000 1.470 32 H HN 0.805 nan 8.280 nan 0.000 0.546 33 A N 3.434 126.300 122.820 0.077 0.000 1.873 33 A HA -0.173 3.910 4.320 -0.395 0.000 0.215 33 A C 2.027 179.527 177.584 -0.140 0.000 1.186 33 A CA 1.346 53.231 52.037 -0.253 0.000 0.616 33 A CB -0.296 18.628 19.000 -0.126 0.000 0.823 33 A HN 0.787 nan 8.150 nan 0.000 0.442 34 K N -0.066 120.311 120.400 -0.039 0.000 2.032 34 K HA -0.250 3.833 4.320 -0.395 0.000 0.218 34 K C 1.622 178.199 176.600 -0.038 0.000 1.054 34 K CA 1.863 58.119 56.287 -0.051 0.000 0.941 34 K CB -0.579 31.877 32.500 -0.074 0.000 0.720 34 K HN 0.455 nan 8.250 nan 0.000 0.449 35 D N 0.770 121.177 120.400 0.013 0.000 2.104 35 D HA -0.157 4.246 4.640 -0.395 0.000 0.194 35 D C 1.954 178.279 176.300 0.041 0.000 0.994 35 D CA 1.055 55.076 54.000 0.036 0.000 0.830 35 D CB -0.250 40.623 40.800 0.122 0.000 0.959 35 D HN 0.115 nan 8.370 nan 0.000 0.452 36 I N 1.250 121.841 120.570 0.035 0.000 2.202 36 I HA -0.156 3.777 4.170 -0.395 0.000 0.242 36 I C 2.522 178.637 176.117 -0.003 0.000 1.091 36 I CA 0.636 61.975 61.300 0.065 0.000 1.368 36 I CB -1.489 36.406 38.000 -0.176 0.000 1.058 36 I HN -0.102 nan 8.210 nan 0.000 0.410 37 A N 1.268 124.036 122.820 -0.087 0.000 1.865 37 A HA -0.182 3.901 4.320 -0.395 0.000 0.217 37 A C 2.433 180.005 177.584 -0.020 0.000 1.191 37 A CA 1.614 53.620 52.037 -0.053 0.000 0.623 37 A CB -0.938 18.025 19.000 -0.061 0.000 0.826 37 A HN 0.401 nan 8.150 nan 0.000 0.444 38 L N -0.644 120.555 121.223 -0.040 0.000 2.027 38 L HA -0.117 3.985 4.340 -0.395 0.000 0.206 38 L C 1.254 178.076 176.870 -0.080 0.000 1.074 38 L CA 1.269 56.079 54.840 -0.050 0.000 0.745 38 L CB -0.476 41.549 42.059 -0.057 0.000 0.898 38 L HN 0.409 nan 8.230 nan 0.000 0.433 39 N N -1.952 116.656 118.700 -0.153 0.000 2.214 39 N HA 0.113 4.616 4.740 -0.395 0.000 0.214 39 N C -0.059 175.161 175.510 -0.485 0.000 1.132 39 N CA 0.162 53.033 53.050 -0.299 0.000 0.856 39 N CB 0.520 38.787 38.487 -0.367 0.000 1.020 39 N HN 0.324 nan 8.380 nan 0.000 0.509 40 H N -0.307 118.756 119.070 -0.013 0.000 2.908 40 H HA 0.374 4.692 4.556 -0.396 0.000 0.350 40 H C -0.129 175.211 175.328 0.020 0.000 1.217 40 H CA -0.682 55.361 56.048 -0.008 0.000 1.168 40 H CB 1.610 31.349 29.762 -0.038 0.000 1.891 40 H HN -0.026 nan 8.280 nan 0.000 0.566 41 S N 0.026 115.850 115.700 0.206 0.000 2.489 41 S HA 0.168 4.401 4.470 -0.395 0.000 0.291 41 S C 1.077 175.796 174.600 0.199 0.000 1.151 41 S CA -0.739 57.571 58.200 0.182 0.000 1.082 41 S CB 1.118 64.418 63.200 0.167 0.000 1.019 41 S HN 0.593 nan 8.310 nan 0.000 0.492 42 F N 2.504 122.508 119.950 0.090 0.000 2.063 42 F HA -0.299 3.988 4.527 -0.401 0.000 0.296 42 F C 2.039 177.892 175.800 0.088 0.000 1.093 42 F CA 2.581 60.629 58.000 0.080 0.000 1.229 42 F CB -0.450 38.620 39.000 0.118 0.000 0.971 42 F HN 0.776 nan 8.300 nan 0.000 0.491 43 E N 0.147 120.543 120.200 0.326 0.000 2.085 43 E HA -0.234 3.879 4.350 -0.395 0.000 0.194 43 E C 2.114 178.838 176.600 0.207 0.000 0.994 43 E CA 1.868 58.446 56.400 0.295 0.000 0.801 43 E CB -0.338 29.542 29.700 0.299 0.000 0.743 43 E HN 0.590 nan 8.360 nan 0.000 0.453 44 E N 0.303 120.556 120.200 0.088 0.000 2.031 44 E HA -0.237 3.876 4.350 -0.395 0.000 0.193 44 E C 2.142 178.697 176.600 -0.076 0.000 0.994 44 E CA 0.953 57.332 56.400 -0.034 0.000 0.800 44 E CB -0.245 29.389 29.700 -0.110 0.000 0.752 44 E HN 0.288 nan 8.360 nan 0.000 0.447 45 A N 1.881 124.625 122.820 -0.126 0.000 1.859 45 A HA -0.276 3.807 4.320 -0.395 0.000 0.218 45 A C 2.471 179.950 177.584 -0.176 0.000 1.209 45 A CA 2.402 54.323 52.037 -0.194 0.000 0.639 45 A CB -1.163 17.676 19.000 -0.268 0.000 0.835 45 A HN 0.331 nan 8.150 nan 0.000 0.450 46 A N -1.579 121.085 122.820 -0.261 0.000 1.881 46 A HA -0.283 3.800 4.320 -0.395 0.000 0.219 46 A C 2.158 179.733 177.584 -0.016 0.000 1.215 46 A CA 2.159 54.105 52.037 -0.152 0.000 0.648 46 A CB -1.261 17.725 19.000 -0.023 0.000 0.832 46 A HN 0.901 nan 8.150 nan 0.000 0.455 47 Y N -0.068 120.162 120.300 -0.117 0.000 2.283 47 Y HA -0.201 4.111 4.550 -0.397 0.000 0.285 47 Y C 2.015 177.864 175.900 -0.086 0.000 1.176 47 Y CA 1.802 59.730 58.100 -0.286 0.000 1.229 47 Y CB -0.111 37.992 38.460 -0.595 0.000 0.975 47 Y HN 0.346 nan 8.280 nan 0.000 0.537 48 L N -1.201 119.986 121.223 -0.060 0.000 2.022 48 L HA -0.140 3.962 4.340 -0.395 0.000 0.204 48 L C 2.114 178.903 176.870 -0.136 0.000 1.076 48 L CA 1.376 56.148 54.840 -0.113 0.000 0.749 48 L CB -0.421 41.545 42.059 -0.154 0.000 0.903 48 L HN 0.150 nan 8.230 nan 0.000 0.439 49 I N 0.300 120.807 120.570 -0.106 0.000 2.185 49 I HA -0.376 3.557 4.170 -0.395 0.000 0.246 49 I C 2.409 178.390 176.117 -0.226 0.000 1.088 49 I CA 1.591 62.813 61.300 -0.129 0.000 1.347 49 I CB -0.476 37.458 38.000 -0.111 0.000 1.041 49 I HN 0.245 nan 8.210 nan 0.000 0.415 50 L N -1.314 119.715 121.223 -0.323 0.000 2.005 50 L HA -0.185 3.918 4.340 -0.395 0.000 0.207 50 L C 2.123 178.530 176.870 -0.771 0.000 1.072 50 L CA 1.671 56.148 54.840 -0.605 0.000 0.744 50 L CB -0.329 41.202 42.059 -0.879 0.000 0.895 50 L HN 0.179 nan 8.230 nan 0.000 0.433 51 F N -2.142 117.559 119.950 -0.414 0.000 2.653 51 F HA 0.299 4.589 4.527 -0.396 0.000 0.288 51 F C 1.661 177.294 175.800 -0.278 0.000 1.121 51 F CA 0.576 58.330 58.000 -0.409 0.000 1.384 51 F CB 0.414 38.986 39.000 -0.713 0.000 1.115 51 F HN 0.081 nan 8.300 nan 0.000 0.599 52 G N 0.720 109.471 108.800 -0.082 0.000 2.260 52 G HA2 -0.126 3.596 3.960 -0.395 0.000 0.179 52 G HA3 -0.126 3.596 3.960 -0.395 0.000 0.179 52 G C 0.032 174.927 174.900 -0.008 0.000 1.002 52 G CA -0.075 45.000 45.100 -0.043 0.000 0.677 52 G HN 0.476 nan 8.290 nan 0.000 0.486 53 K N -0.533 119.853 120.400 -0.024 0.000 2.571 53 K HA 0.787 4.870 4.320 -0.395 0.000 0.289 53 K C -0.402 176.193 176.600 -0.009 0.000 1.028 53 K CA -1.262 55.034 56.287 0.015 0.000 0.895 53 K CB 0.951 33.483 32.500 0.052 0.000 1.534 53 K HN 0.100 nan 8.250 nan 0.000 0.421 54 L N 1.335 122.522 121.223 -0.060 0.000 2.472 54 L HA 0.427 4.530 4.340 -0.395 0.000 0.260 54 L C -1.939 174.932 176.870 0.001 0.000 1.209 54 L CA -1.641 53.136 54.840 -0.106 0.000 0.817 54 L CB 0.195 42.144 42.059 -0.183 0.000 1.106 54 L HN 0.606 nan 8.230 nan 0.000 0.479 55 P HA 0.239 nan 4.420 nan 0.000 0.293 55 P C -0.955 176.214 177.300 -0.217 0.000 1.291 55 P CA -0.582 62.321 63.100 -0.328 0.000 0.867 55 P CB 1.726 32.858 31.700 -0.945 0.000 1.074 56 S N 0.469 116.058 115.700 -0.185 0.000 2.589 56 S HA 0.067 4.300 4.470 -0.395 0.000 0.265 56 S C 1.682 176.209 174.600 -0.122 0.000 1.342 56 S CA 0.088 58.219 58.200 -0.114 0.000 1.005 56 S CB -0.161 62.987 63.200 -0.086 0.000 0.909 56 S HN 0.483 nan 8.310 nan 0.000 0.555 57 T N 2.336 116.846 114.554 -0.073 0.000 2.720 57 T HA -0.147 3.966 4.350 -0.395 0.000 0.268 57 T C 1.454 176.115 174.700 -0.066 0.000 1.037 57 T CA 1.758 63.824 62.100 -0.057 0.000 1.144 57 T CB -0.298 68.551 68.868 -0.032 0.000 0.864 57 T HN 0.580 nan 8.240 nan 0.000 0.444 58 E N 0.837 120.997 120.200 -0.066 0.000 2.140 58 E HA 0.050 4.162 4.350 -0.395 0.000 0.191 58 E C 2.222 178.766 176.600 -0.093 0.000 0.973 58 E CA 0.433 56.797 56.400 -0.061 0.000 0.829 58 E CB -0.200 29.473 29.700 -0.045 0.000 0.781 58 E HN 0.489 nan 8.360 nan 0.000 0.466 59 E N 0.675 120.794 120.200 -0.135 0.000 2.136 59 E HA -0.253 3.860 4.350 -0.395 0.000 0.202 59 E C 1.951 178.358 176.600 -0.322 0.000 1.019 59 E CA 1.071 57.341 56.400 -0.218 0.000 0.819 59 E CB -0.122 29.417 29.700 -0.268 0.000 0.739 59 E HN 0.236 nan 8.360 nan 0.000 0.458 60 L N 0.451 121.490 121.223 -0.308 0.000 1.993 60 L HA -0.227 3.876 4.340 -0.395 0.000 0.206 60 L C 2.602 179.437 176.870 -0.058 0.000 1.074 60 L CA 1.294 55.974 54.840 -0.267 0.000 0.746 60 L CB -0.240 41.698 42.059 -0.202 0.000 0.896 60 L HN 0.083 nan 8.230 nan 0.000 0.435 61 Q N -0.138 119.638 119.800 -0.040 0.000 2.207 61 Q HA -0.262 3.841 4.340 -0.395 0.000 0.215 61 Q C 1.899 177.915 176.000 0.027 0.000 1.006 61 Q CA 2.996 58.801 55.803 0.002 0.000 0.903 61 Q CB -0.898 27.835 28.738 -0.009 0.000 0.947 61 Q HN 0.671 nan 8.270 nan 0.000 0.414 62 V N -2.341 117.587 119.914 0.023 0.000 2.358 62 V HA -0.152 3.731 4.120 -0.395 0.000 0.246 62 V C 2.046 178.213 176.094 0.122 0.000 1.047 62 V CA 1.811 64.142 62.300 0.052 0.000 1.035 62 V CB -1.175 30.670 31.823 0.037 0.000 0.658 62 V HN 0.289 nan 8.190 nan 0.000 0.452 63 F N 1.805 121.733 119.950 -0.036 0.000 2.065 63 F HA -0.124 4.164 4.527 -0.397 0.000 0.298 63 F C 2.437 178.268 175.800 0.051 0.000 1.112 63 F CA 2.185 60.205 58.000 0.034 0.000 1.212 63 F CB -0.523 38.481 39.000 0.007 0.000 0.975 63 F HN 0.059 nan 8.300 nan 0.000 0.476 64 K N 0.092 120.546 120.400 0.090 0.000 2.000 64 K HA -0.247 3.836 4.320 -0.395 0.000 0.218 64 K C 1.824 178.408 176.600 -0.027 0.000 1.053 64 K CA 1.960 58.246 56.287 -0.001 0.000 0.946 64 K CB -0.647 31.885 32.500 0.054 0.000 0.723 64 K HN 0.265 nan 8.250 nan 0.000 0.446 65 D N 0.746 121.151 120.400 0.009 0.000 2.204 65 D HA -0.223 4.180 4.640 -0.395 0.000 0.189 65 D C 1.780 178.076 176.300 -0.007 0.000 1.006 65 D CA 1.554 55.559 54.000 0.008 0.000 0.855 65 D CB -0.280 40.532 40.800 0.019 0.000 0.946 65 D HN 0.223 nan 8.370 nan 0.000 0.448 66 K N 0.112 120.505 120.400 -0.012 0.000 2.113 66 K HA -0.145 3.938 4.320 -0.395 0.000 0.208 66 K C 2.367 178.931 176.600 -0.061 0.000 1.047 66 K CA 0.737 57.013 56.287 -0.019 0.000 0.928 66 K CB -0.184 32.320 32.500 0.007 0.000 0.716 66 K HN 0.183 nan 8.250 nan 0.000 0.446 67 L N 0.146 121.284 121.223 -0.141 0.000 1.961 67 L HA -0.156 3.947 4.340 -0.395 0.000 0.209 67 L C 2.587 179.451 176.870 -0.010 0.000 1.075 67 L CA 1.153 55.919 54.840 -0.124 0.000 0.749 67 L CB -0.797 41.136 42.059 -0.210 0.000 0.890 67 L HN 0.197 nan 8.230 nan 0.000 0.433 68 A N 0.168 122.995 122.820 0.012 0.000 1.985 68 A HA -0.350 3.733 4.320 -0.395 0.000 0.223 68 A C 2.399 180.010 177.584 0.046 0.000 1.189 68 A CA 2.449 54.516 52.037 0.049 0.000 0.658 68 A CB -0.893 18.130 19.000 0.038 0.000 0.820 68 A HN 0.543 nan 8.150 nan 0.000 0.464 69 A N -1.237 121.600 122.820 0.028 0.000 1.929 69 A HA -0.005 4.078 4.320 -0.395 0.000 0.216 69 A C 1.798 179.404 177.584 0.038 0.000 1.176 69 A CA 1.701 53.756 52.037 0.031 0.000 0.628 69 A CB -0.262 18.752 19.000 0.023 0.000 0.816 69 A HN 0.442 nan 8.150 nan 0.000 0.444 70 E N -0.393 119.829 120.200 0.036 0.000 2.445 70 E HA 0.107 4.220 4.350 -0.395 0.000 0.189 70 E C 1.718 178.352 176.600 0.056 0.000 1.069 70 E CA 0.028 56.455 56.400 0.044 0.000 0.871 70 E CB -0.121 29.605 29.700 0.043 0.000 0.991 70 E HN 0.553 nan 8.360 nan 0.000 0.481 71 R N -0.047 120.495 120.500 0.070 0.000 2.161 71 R HA 0.097 4.199 4.340 -0.395 0.000 0.213 71 R C 0.307 176.655 176.300 0.079 0.000 1.055 71 R CA 0.183 56.339 56.100 0.093 0.000 0.996 71 R CB -0.014 30.360 30.300 0.123 0.000 0.901 71 R HN 0.120 nan 8.270 nan 0.000 0.456 72 N N 1.935 120.672 118.700 0.061 0.000 2.458 72 N HA -0.008 4.495 4.740 -0.395 0.000 0.258 72 N C -0.391 175.101 175.510 -0.030 0.000 1.219 72 N CA 0.478 53.549 53.050 0.036 0.000 0.902 72 N CB 0.841 39.350 38.487 0.037 0.000 1.076 72 N HN 0.067 nan 8.380 nan 0.000 0.455 73 L N 4.014 125.163 121.223 -0.122 0.000 2.281 73 L HA 0.292 4.395 4.340 -0.395 0.000 0.285 73 L C -1.866 174.897 176.870 -0.178 0.000 1.074 73 L CA -1.682 53.026 54.840 -0.221 0.000 0.817 73 L CB 0.493 42.268 42.059 -0.473 0.000 1.168 73 L HN 0.202 nan 8.230 nan 0.000 0.434 74 P HA -0.029 nan 4.420 nan 0.000 0.267 74 P C 0.303 177.528 177.300 -0.125 0.000 1.201 74 P CA -0.080 62.966 63.100 -0.089 0.000 0.775 74 P CB 0.679 32.334 31.700 -0.075 0.000 0.854 75 E N 1.338 121.533 120.200 -0.008 0.000 2.055 75 E HA -0.304 3.809 4.350 -0.395 0.000 0.209 75 E C 1.821 178.411 176.600 -0.017 0.000 1.036 75 E CA 2.112 58.514 56.400 0.003 0.000 0.849 75 E CB -1.008 28.727 29.700 0.057 0.000 0.767 75 E HN 0.653 nan 8.360 nan 0.000 0.461 76 H N 0.237 119.271 119.070 -0.060 0.000 2.456 76 H HA -0.027 4.292 4.556 -0.395 0.000 0.296 76 H C 1.805 177.080 175.328 -0.089 0.000 1.079 76 H CA 1.123 57.132 56.048 -0.066 0.000 1.322 76 H CB -0.211 29.523 29.762 -0.047 0.000 1.388 76 H HN 0.118 nan 8.280 nan 0.000 0.538 77 I N 1.723 121.897 120.570 -0.660 0.000 2.163 77 I HA -0.190 3.743 4.170 -0.395 0.000 0.240 77 I C 2.682 178.603 176.117 -0.326 0.000 1.081 77 I CA 1.098 62.093 61.300 -0.508 0.000 1.353 77 I CB -1.131 36.581 38.000 -0.481 0.000 1.054 77 I HN 0.302 nan 8.210 nan 0.000 0.407 78 E N 1.031 121.035 120.200 -0.326 0.000 2.086 78 E HA -0.310 3.803 4.350 -0.395 0.000 0.200 78 E C 2.403 178.849 176.600 -0.255 0.000 1.012 78 E CA 1.795 58.002 56.400 -0.322 0.000 0.812 78 E CB -0.020 29.504 29.700 -0.294 0.000 0.743 78 E HN 0.248 nan 8.360 nan 0.000 0.453 79 R N 0.404 120.784 120.500 -0.200 0.000 2.073 79 R HA -0.114 3.989 4.340 -0.395 0.000 0.234 79 R C 2.632 178.809 176.300 -0.206 0.000 1.134 79 R CA 1.350 57.344 56.100 -0.177 0.000 0.952 79 R CB -0.403 29.843 30.300 -0.089 0.000 0.850 79 R HN 0.302 nan 8.270 nan 0.000 0.433 80 L N 0.620 121.740 121.223 -0.171 0.000 1.989 80 L HA -0.228 3.875 4.340 -0.395 0.000 0.211 80 L C 2.110 178.865 176.870 -0.192 0.000 1.071 80 L CA 1.801 56.553 54.840 -0.146 0.000 0.749 80 L CB -0.376 41.613 42.059 -0.117 0.000 0.890 80 L HN 0.360 nan 8.230 nan 0.000 0.431 81 I N -0.068 120.369 120.570 -0.223 0.000 2.229 81 I HA -0.414 3.519 4.170 -0.395 0.000 0.250 81 I C 2.434 178.329 176.117 -0.370 0.000 1.096 81 I CA 1.715 62.877 61.300 -0.230 0.000 1.358 81 I CB -0.295 37.584 38.000 -0.202 0.000 1.047 81 I HN 0.523 nan 8.210 nan 0.000 0.422 82 Q N -0.440 119.016 119.800 -0.573 0.000 2.354 82 Q HA -0.035 4.068 4.340 -0.395 0.000 0.203 82 Q C 2.292 178.056 176.000 -0.393 0.000 0.933 82 Q CA 0.901 56.145 55.803 -0.933 0.000 0.901 82 Q CB 0.130 27.998 28.738 -1.450 0.000 1.007 82 Q HN 0.403 nan 8.270 nan 0.000 0.495 83 S N 1.172 116.728 115.700 -0.241 0.000 2.356 83 S HA -0.059 4.174 4.470 -0.395 0.000 0.223 83 S C 0.834 175.399 174.600 -0.057 0.000 1.032 83 S CA 0.536 58.671 58.200 -0.108 0.000 1.005 83 S CB -0.199 62.953 63.200 -0.080 0.000 0.867 83 S HN 0.311 nan 8.310 nan 0.000 0.449 84 L N 4.442 125.623 121.223 -0.071 0.000 2.660 84 L HA 0.065 4.168 4.340 -0.395 0.000 0.272 84 L C -1.894 174.996 176.870 0.033 0.000 1.194 84 L CA -1.248 53.580 54.840 -0.020 0.000 0.945 84 L CB -0.284 41.758 42.059 -0.029 0.000 1.212 84 L HN 0.152 nan 8.230 nan 0.000 0.490 85 P HA -0.095 nan 4.420 nan 0.000 0.267 85 P C 0.177 177.530 177.300 0.089 0.000 1.201 85 P CA -0.106 63.038 63.100 0.073 0.000 0.775 85 P CB 0.618 32.346 31.700 0.047 0.000 0.854 86 N N 1.063 119.824 118.700 0.102 0.000 2.430 86 N HA -0.147 4.356 4.740 -0.395 0.000 0.186 86 N C 0.499 176.044 175.510 0.059 0.000 1.032 86 N CA 0.787 53.892 53.050 0.090 0.000 0.893 86 N CB -0.393 38.133 38.487 0.066 0.000 0.957 86 N HN 0.615 nan 8.380 nan 0.000 0.442 87 N N 0.020 118.748 118.700 0.047 0.000 3.229 87 N HA 0.248 4.751 4.740 -0.395 0.000 0.275 87 N C -0.755 174.775 175.510 0.035 0.000 1.225 87 N CA -0.158 52.913 53.050 0.035 0.000 1.119 87 N CB 0.428 38.931 38.487 0.026 0.000 1.392 87 N HN -0.034 nan 8.380 nan 0.000 0.520 88 M N 1.773 121.397 119.600 0.040 0.000 2.272 88 M HA 0.138 4.381 4.480 -0.395 0.000 0.240 88 M C -1.693 174.632 176.300 0.042 0.000 0.991 88 M CA -0.613 54.710 55.300 0.037 0.000 1.008 88 M CB 1.357 33.980 32.600 0.037 0.000 2.221 88 M HN 0.246 nan 8.290 nan 0.000 0.469 89 D N 2.851 123.274 120.400 0.038 0.000 2.474 89 D HA -0.076 4.326 4.640 -0.395 0.000 0.232 89 D C 0.652 176.981 176.300 0.048 0.000 1.177 89 D CA 0.411 54.437 54.000 0.042 0.000 0.876 89 D CB 0.750 41.576 40.800 0.045 0.000 1.208 89 D HN 0.550 nan 8.370 nan 0.000 0.464 90 D N 0.621 121.052 120.400 0.051 0.000 2.265 90 D HA -0.169 4.234 4.640 -0.395 0.000 0.208 90 D C 1.652 177.989 176.300 0.062 0.000 0.977 90 D CA 0.881 54.914 54.000 0.056 0.000 0.871 90 D CB 0.106 40.937 40.800 0.051 0.000 0.925 90 D HN 0.311 nan 8.370 nan 0.000 0.485 91 M N 0.524 120.164 119.600 0.066 0.000 2.115 91 M HA -0.061 4.182 4.480 -0.395 0.000 0.261 91 M C 2.457 178.791 176.300 0.056 0.000 1.079 91 M CA 0.809 56.154 55.300 0.074 0.000 1.143 91 M CB -0.971 31.679 32.600 0.083 0.000 1.332 91 M HN -0.173 nan 8.290 nan 0.000 0.421 92 S N 0.468 116.195 115.700 0.045 0.000 2.407 92 S HA -0.124 4.109 4.470 -0.395 0.000 0.235 92 S C 2.068 176.683 174.600 0.025 0.000 1.036 92 S CA 1.255 59.474 58.200 0.031 0.000 1.013 92 S CB -0.416 62.800 63.200 0.027 0.000 0.820 92 S HN 0.247 nan 8.310 nan 0.000 0.476 93 V N 1.563 121.494 119.914 0.030 0.000 2.256 93 V HA -0.058 3.825 4.120 -0.395 0.000 0.240 93 V C 2.152 178.256 176.094 0.017 0.000 1.036 93 V CA 1.319 63.630 62.300 0.019 0.000 1.008 93 V CB -0.676 31.162 31.823 0.025 0.000 0.648 93 V HN 0.415 nan 8.190 nan 0.000 0.453 94 L N 0.278 121.522 121.223 0.035 0.000 2.054 94 L HA -0.329 3.774 4.340 -0.395 0.000 0.220 94 L C 2.859 179.745 176.870 0.027 0.000 1.081 94 L CA 2.393 57.258 54.840 0.041 0.000 0.780 94 L CB -0.451 41.652 42.059 0.074 0.000 0.893 94 L HN 0.354 nan 8.230 nan 0.000 0.438 95 R N -0.777 119.739 120.500 0.027 0.000 2.080 95 R HA -0.186 3.917 4.340 -0.395 0.000 0.236 95 R C 1.994 178.286 176.300 -0.015 0.000 1.137 95 R CA 2.424 58.527 56.100 0.005 0.000 0.943 95 R CB -0.607 29.696 30.300 0.005 0.000 0.846 95 R HN 0.418 nan 8.270 nan 0.000 0.431 96 T N 1.173 115.720 114.554 -0.011 0.000 2.545 96 T HA -0.131 3.982 4.350 -0.395 0.000 0.261 96 T C 2.016 176.697 174.700 -0.031 0.000 1.097 96 T CA 1.856 63.943 62.100 -0.021 0.000 1.189 96 T CB -0.574 68.284 68.868 -0.016 0.000 0.863 96 T HN 0.081 nan 8.240 nan 0.000 0.405 97 V N 1.427 121.321 119.914 -0.034 0.000 2.236 97 V HA -0.243 3.640 4.120 -0.395 0.000 0.255 97 V C 2.708 178.768 176.094 -0.057 0.000 1.068 97 V CA 1.921 64.189 62.300 -0.052 0.000 1.044 97 V CB -1.186 30.603 31.823 -0.055 0.000 0.653 97 V HN 0.316 nan 8.190 nan 0.000 0.448 98 V N -0.227 119.661 119.914 -0.044 0.000 2.250 98 V HA -0.338 3.544 4.120 -0.395 0.000 0.250 98 V C 2.722 178.764 176.094 -0.086 0.000 1.060 98 V CA 2.626 64.892 62.300 -0.057 0.000 1.030 98 V CB -0.889 30.913 31.823 -0.035 0.000 0.643 98 V HN 0.680 nan 8.190 nan 0.000 0.445 99 S N -0.185 115.471 115.700 -0.073 0.000 2.387 99 S HA -0.258 3.975 4.470 -0.395 0.000 0.230 99 S C 2.063 176.622 174.600 -0.068 0.000 1.035 99 S CA 1.724 59.877 58.200 -0.078 0.000 1.014 99 S CB -0.434 62.733 63.200 -0.056 0.000 0.836 99 S HN 0.674 nan 8.310 nan 0.000 0.466 100 A N 1.054 123.845 122.820 -0.049 0.000 2.076 100 A HA 0.025 4.108 4.320 -0.395 0.000 0.220 100 A C 2.108 179.690 177.584 -0.003 0.000 1.160 100 A CA 1.366 53.393 52.037 -0.017 0.000 0.653 100 A CB -0.672 18.315 19.000 -0.022 0.000 0.801 100 A HN 0.627 nan 8.150 nan 0.000 0.455 101 L N -0.403 120.782 121.223 -0.063 0.000 2.217 101 L HA 0.001 4.104 4.340 -0.395 0.000 0.211 101 L C 1.756 178.559 176.870 -0.111 0.000 1.107 101 L CA 0.102 54.899 54.840 -0.072 0.000 0.783 101 L CB -0.820 41.151 42.059 -0.146 0.000 0.919 101 L HN 0.456 nan 8.230 nan 0.000 0.442 102 G N 0.933 109.627 108.800 -0.176 0.000 2.202 102 G HA2 0.151 3.874 3.960 -0.395 0.000 0.251 102 G HA3 0.151 3.874 3.960 -0.395 0.000 0.251 102 G C -0.066 174.873 174.900 0.066 0.000 1.219 102 G CA -0.037 44.981 45.100 -0.136 0.000 0.943 102 G HN 0.353 nan 8.290 nan 0.000 0.465 103 E N 1.500 121.844 120.200 0.239 0.000 2.892 103 E HA 0.190 4.302 4.350 -0.395 0.000 0.160 103 E C 0.697 177.405 176.600 0.179 0.000 0.783 103 E CA -0.945 55.571 56.400 0.192 0.000 0.983 103 E CB 0.578 30.401 29.700 0.205 0.000 1.958 103 E HN 0.331 nan 8.360 nan 0.000 0.371 104 N N 0.438 119.209 118.700 0.119 0.000 2.368 104 N HA -0.040 4.463 4.740 -0.395 0.000 0.176 104 N C 1.626 177.167 175.510 0.052 0.000 1.021 104 N CA 1.020 54.116 53.050 0.077 0.000 0.888 104 N CB -0.277 38.235 38.487 0.041 0.000 0.995 104 N HN 0.235 nan 8.380 nan 0.000 0.437 105 T N 0.510 115.071 114.554 0.011 0.000 2.802 105 T HA -0.164 3.949 4.350 -0.395 0.000 0.269 105 T C 0.223 174.738 174.700 -0.309 0.000 1.062 105 T CA 1.209 63.206 62.100 -0.172 0.000 1.133 105 T CB -0.376 68.307 68.868 -0.308 0.000 0.852 105 T HN 0.274 nan 8.240 nan 0.000 0.485 106 Y N 1.667 121.985 120.300 0.030 0.000 2.594 106 Y HA 0.489 4.802 4.550 -0.395 0.000 0.342 106 Y C 0.779 176.705 175.900 0.043 0.000 1.010 106 Y CA -0.810 57.309 58.100 0.031 0.000 1.270 106 Y CB 0.518 38.994 38.460 0.027 0.000 1.125 106 Y HN -0.057 nan 8.280 nan 0.000 0.513 107 T N 1.318 115.944 114.554 0.119 0.000 2.844 107 T HA 0.205 4.318 4.350 -0.395 0.000 0.274 107 T C 0.982 175.784 174.700 0.170 0.000 0.991 107 T CA -0.541 61.639 62.100 0.135 0.000 0.983 107 T CB 0.561 69.491 68.868 0.104 0.000 1.310 107 T HN 0.361 nan 8.240 nan 0.000 0.596 108 F N 1.898 121.881 119.950 0.055 0.000 2.005 108 F HA -0.044 4.246 4.527 -0.395 0.000 0.297 108 F C 1.141 176.944 175.800 0.005 0.000 1.175 108 F CA 1.762 59.781 58.000 0.032 0.000 1.192 108 F CB -1.352 37.677 39.000 0.048 0.000 0.953 108 F HN 0.711 nan 8.300 nan 0.000 0.504 109 H N 3.140 121.828 119.070 -0.637 0.000 3.145 109 H HA 0.172 4.490 4.556 -0.395 0.000 0.263 109 H C -2.070 173.074 175.328 -0.307 0.000 1.057 109 H CA -1.349 54.252 56.048 -0.744 0.000 1.477 109 H CB -0.152 29.295 29.762 -0.525 0.000 1.529 109 H HN 0.108 nan 8.280 nan 0.000 0.508 110 P HA 0.046 nan 4.420 nan 0.000 0.269 110 P C -0.821 176.462 177.300 -0.028 0.000 1.215 110 P CA -0.115 62.944 63.100 -0.068 0.000 0.780 110 P CB 1.385 33.048 31.700 -0.061 0.000 0.898 111 K N 0.948 121.348 120.400 -0.000 0.000 2.371 111 K HA 0.292 4.375 4.320 -0.395 0.000 0.251 111 K C 1.299 177.919 176.600 0.034 0.000 0.934 111 K CA -0.668 55.623 56.287 0.007 0.000 0.798 111 K CB 1.326 33.814 32.500 -0.020 0.000 1.204 111 K HN 0.260 nan 8.250 nan 0.000 0.427 112 T N 1.330 115.915 114.554 0.051 0.000 2.624 112 T HA -0.212 3.900 4.350 -0.395 0.000 0.268 112 T C 1.504 176.270 174.700 0.110 0.000 1.041 112 T CA 1.441 63.593 62.100 0.087 0.000 1.159 112 T CB -0.080 68.897 68.868 0.182 0.000 0.863 112 T HN 0.573 nan 8.240 nan 0.000 0.434 113 E N 0.959 121.215 120.200 0.093 0.000 2.172 113 E HA -0.255 3.857 4.350 -0.395 0.000 0.213 113 E C 2.167 178.814 176.600 0.077 0.000 1.051 113 E CA 1.854 58.298 56.400 0.073 0.000 0.860 113 E CB -0.265 29.446 29.700 0.019 0.000 0.755 113 E HN 0.675 nan 8.360 nan 0.000 0.462 114 E N 0.033 120.273 120.200 0.068 0.000 2.006 114 E HA -0.118 3.994 4.350 -0.395 0.000 0.192 114 E C 2.138 178.849 176.600 0.185 0.000 0.993 114 E CA 0.936 57.435 56.400 0.165 0.000 0.808 114 E CB -0.268 29.544 29.700 0.186 0.000 0.764 114 E HN 0.273 nan 8.360 nan 0.000 0.449 115 A N 1.311 124.210 122.820 0.131 0.000 1.997 115 A HA -0.245 3.838 4.320 -0.395 0.000 0.221 115 A C 2.162 179.810 177.584 0.106 0.000 1.172 115 A CA 1.421 53.520 52.037 0.104 0.000 0.645 115 A CB -0.799 18.226 19.000 0.042 0.000 0.813 115 A HN 0.183 nan 8.150 nan 0.000 0.454 116 I N -1.738 118.899 120.570 0.111 0.000 2.141 116 I HA -0.221 3.712 4.170 -0.395 0.000 0.236 116 I C 2.637 178.795 176.117 0.069 0.000 1.071 116 I CA 1.514 62.863 61.300 0.081 0.000 1.345 116 I CB -0.489 37.559 38.000 0.080 0.000 1.066 116 I HN 0.392 nan 8.210 nan 0.000 0.406 117 R N 1.256 121.813 120.500 0.094 0.000 2.168 117 R HA -0.260 3.843 4.340 -0.395 0.000 0.242 117 R C 2.373 178.730 176.300 0.096 0.000 1.123 117 R CA 2.141 58.301 56.100 0.100 0.000 0.928 117 R CB -0.672 29.720 30.300 0.153 0.000 0.873 117 R HN 0.263 nan 8.270 nan 0.000 0.434 118 L N 0.384 121.674 121.223 0.112 0.000 1.965 118 L HA -0.316 3.787 4.340 -0.395 0.000 0.226 118 L C 2.640 179.571 176.870 0.101 0.000 1.083 118 L CA 2.067 56.964 54.840 0.095 0.000 0.790 118 L CB -0.646 41.474 42.059 0.102 0.000 0.898 118 L HN 0.383 nan 8.230 nan 0.000 0.439 119 I N -0.386 120.248 120.570 0.106 0.000 2.181 119 I HA -0.399 3.534 4.170 -0.395 0.000 0.247 119 I C 2.700 178.892 176.117 0.124 0.000 1.081 119 I CA 1.600 62.967 61.300 0.111 0.000 1.340 119 I CB -0.503 37.550 38.000 0.088 0.000 1.036 119 I HN 0.354 nan 8.210 nan 0.000 0.417 120 A N 0.105 122.981 122.820 0.093 0.000 1.929 120 A HA -0.133 3.950 4.320 -0.395 0.000 0.216 120 A C 2.346 180.023 177.584 0.156 0.000 1.176 120 A CA 1.280 53.399 52.037 0.137 0.000 0.628 120 A CB -0.538 18.498 19.000 0.059 0.000 0.816 120 A HN 0.492 nan 8.150 nan 0.000 0.444 121 I N -0.801 119.831 120.570 0.103 0.000 2.584 121 I HA -0.125 3.808 4.170 -0.395 0.000 0.255 121 I C 2.207 178.366 176.117 0.069 0.000 1.145 121 I CA 1.441 62.788 61.300 0.078 0.000 1.462 121 I CB -0.148 37.880 38.000 0.047 0.000 1.102 121 I HN 0.312 nan 8.210 nan 0.000 0.433 122 T N 3.155 117.752 114.554 0.072 0.000 2.536 122 T HA -0.184 3.929 4.350 -0.395 0.000 0.263 122 T C -0.454 174.261 174.700 0.025 0.000 1.115 122 T CA 2.319 64.451 62.100 0.052 0.000 1.180 122 T CB -2.035 66.870 68.868 0.061 0.000 0.864 122 T HN 0.374 nan 8.240 nan 0.000 0.419 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.657 179.038 177.300 0.135 0.000 1.154 123 P CA 1.614 64.661 63.100 -0.087 0.000 0.865 123 P CB -0.242 31.280 31.700 -0.297 0.000 0.789 124 S N 0.245 116.031 115.700 0.143 0.000 2.359 124 S HA -0.151 4.082 4.470 -0.395 0.000 0.223 124 S C 2.096 176.842 174.600 0.243 0.000 1.039 124 S CA 1.413 59.754 58.200 0.236 0.000 1.042 124 S CB -0.923 62.396 63.200 0.198 0.000 0.915 124 S HN 0.063 nan 8.310 nan 0.000 0.439 125 I N 2.015 122.655 120.570 0.116 0.000 2.052 125 I HA -0.231 3.702 4.170 -0.395 0.000 0.235 125 I C 2.288 178.479 176.117 0.125 0.000 1.046 125 I CA 1.549 62.894 61.300 0.074 0.000 1.308 125 I CB -1.573 36.446 38.000 0.032 0.000 1.031 125 I HN 0.276 nan 8.210 nan 0.000 0.395 126 I N 1.033 121.674 120.570 0.117 0.000 2.130 126 I HA -0.405 3.528 4.170 -0.395 0.000 0.241 126 I C 2.831 179.022 176.117 0.123 0.000 1.023 126 I CA 2.125 63.501 61.300 0.127 0.000 1.293 126 I CB -0.644 37.458 38.000 0.170 0.000 1.001 126 I HN 0.305 nan 8.210 nan 0.000 0.407 127 A N 0.020 122.934 122.820 0.156 0.000 1.828 127 A HA -0.248 3.835 4.320 -0.395 0.000 0.215 127 A C 2.161 179.779 177.584 0.056 0.000 1.203 127 A CA 1.548 53.616 52.037 0.050 0.000 0.614 127 A CB -1.377 17.639 19.000 0.027 0.000 0.844 127 A HN 0.390 nan 8.150 nan 0.000 0.445 128 Y N -0.040 120.265 120.300 0.008 0.000 2.173 128 Y HA -0.323 3.990 4.550 -0.396 0.000 0.282 128 Y C 2.669 178.600 175.900 0.051 0.000 1.192 128 Y CA 2.412 60.522 58.100 0.017 0.000 1.176 128 Y CB -0.266 38.193 38.460 -0.001 0.000 0.969 128 Y HN 0.392 nan 8.280 nan 0.000 0.519 129 R N 0.891 121.513 120.500 0.202 0.000 2.062 129 R HA -0.120 3.982 4.340 -0.395 0.000 0.231 129 R C 2.128 178.516 176.300 0.148 0.000 1.136 129 R CA 1.807 58.003 56.100 0.160 0.000 0.948 129 R CB -0.590 29.770 30.300 0.100 0.000 0.845 129 R HN 0.061 nan 8.270 nan 0.000 0.430 130 K N 0.584 121.022 120.400 0.065 0.000 2.034 130 K HA -0.114 3.969 4.320 -0.395 0.000 0.214 130 K C 2.070 178.666 176.600 -0.007 0.000 1.051 130 K CA 1.920 58.206 56.287 -0.003 0.000 0.931 130 K CB -0.246 32.198 32.500 -0.094 0.000 0.715 130 K HN 0.164 nan 8.250 nan 0.000 0.446 131 R N -0.547 119.941 120.500 -0.019 0.000 2.103 131 R HA -0.211 3.892 4.340 -0.395 0.000 0.234 131 R C 2.202 178.523 176.300 0.036 0.000 1.132 131 R CA 1.842 57.918 56.100 -0.040 0.000 0.925 131 R CB -1.147 29.098 30.300 -0.091 0.000 0.842 131 R HN 0.536 nan 8.270 nan 0.000 0.430 132 W N 2.547 123.822 121.300 -0.043 0.000 2.290 132 W HA -0.324 4.098 4.660 -0.396 0.000 0.323 132 W C 2.139 178.643 176.519 -0.025 0.000 1.260 132 W CA 2.791 60.125 57.345 -0.018 0.000 1.266 132 W CB -0.695 28.774 29.460 0.015 0.000 1.149 132 W HN 0.273 nan 8.180 nan 0.000 0.482 133 T N -0.128 114.471 114.554 0.075 0.000 2.720 133 T HA -0.228 3.885 4.350 -0.395 0.000 0.268 133 T C 1.833 176.445 174.700 -0.147 0.000 1.037 133 T CA 1.644 63.717 62.100 -0.044 0.000 1.144 133 T CB -0.801 68.100 68.868 0.055 0.000 0.864 133 T HN 0.230 nan 8.240 nan 0.000 0.444 134 R N 1.195 121.626 120.500 -0.115 0.000 2.328 134 R HA 0.251 4.354 4.340 -0.395 0.000 0.206 134 R C 1.815 178.014 176.300 -0.168 0.000 0.990 134 R CA 0.347 56.370 56.100 -0.127 0.000 1.085 134 R CB -0.662 29.573 30.300 -0.108 0.000 0.998 134 R HN 0.691 nan 8.270 nan 0.000 0.484 135 G N 1.606 110.253 108.800 -0.256 0.000 2.244 135 G HA2 -0.343 3.380 3.960 -0.395 0.000 0.274 135 G HA3 -0.343 3.380 3.960 -0.395 0.000 0.274 135 G C -0.115 174.668 174.900 -0.195 0.000 1.002 135 G CA 0.619 45.547 45.100 -0.288 0.000 0.740 135 G HN 0.439 nan 8.290 nan 0.000 0.516 136 E N -0.458 119.652 120.200 -0.151 0.000 2.318 136 E HA 0.422 4.535 4.350 -0.395 0.000 0.265 136 E C 0.588 177.134 176.600 -0.090 0.000 1.069 136 E CA -0.561 55.769 56.400 -0.117 0.000 0.893 136 E CB 0.633 30.259 29.700 -0.123 0.000 1.076 136 E HN 0.382 nan 8.360 nan 0.000 0.414 137 Q N 0.802 120.555 119.800 -0.078 0.000 2.327 137 Q HA 0.299 4.402 4.340 -0.395 0.000 0.254 137 Q C -0.855 175.102 176.000 -0.073 0.000 0.952 137 Q CA -0.538 55.239 55.803 -0.044 0.000 0.884 137 Q CB 0.969 29.683 28.738 -0.040 0.000 1.224 137 Q HN 0.607 nan 8.270 nan 0.000 0.422 138 A N 4.160 126.961 122.820 -0.032 0.000 2.445 138 A HA 0.272 4.355 4.320 -0.395 0.000 0.242 138 A C -0.408 177.025 177.584 -0.253 0.000 1.075 138 A CA -0.065 51.878 52.037 -0.155 0.000 0.777 138 A CB 0.273 19.267 19.000 -0.011 0.000 1.013 138 A HN 0.643 nan 8.150 nan 0.000 0.493 139 I N 1.640 121.927 120.570 -0.471 0.000 2.389 139 I HA 0.402 4.334 4.170 -0.395 0.000 0.288 139 I C 0.693 176.567 176.117 -0.404 0.000 0.999 139 I CA -0.308 60.749 61.300 -0.406 0.000 1.129 139 I CB 0.795 38.475 38.000 -0.534 0.000 1.288 139 I HN 0.735 nan 8.210 nan 0.000 0.444 140 A N 9.732 132.498 122.820 -0.091 0.000 2.388 140 A HA 0.637 4.720 4.320 -0.395 0.000 0.257 140 A C -2.082 175.638 177.584 0.226 0.000 1.095 140 A CA -0.966 51.151 52.037 0.133 0.000 0.791 140 A CB -0.245 18.867 19.000 0.186 0.000 1.029 140 A HN 0.515 nan 8.150 nan 0.000 0.489 141 P HA 0.194 nan 4.420 nan 0.000 0.272 141 P C -0.402 177.052 177.300 0.257 0.000 1.254 141 P CA 0.008 63.290 63.100 0.303 0.000 0.795 141 P CB 0.750 32.599 31.700 0.249 0.000 1.022 142 S N -2.129 113.691 115.700 0.200 0.000 2.614 142 S HA 0.246 4.479 4.470 -0.395 0.000 0.275 142 S C 0.676 175.275 174.600 -0.001 0.000 1.161 142 S CA -0.389 57.842 58.200 0.051 0.000 0.969 142 S CB 0.799 63.938 63.200 -0.101 0.000 1.059 142 S HN 0.398 nan 8.310 nan 0.000 0.482 143 S N 1.926 117.621 115.700 -0.009 0.000 2.571 143 S HA -0.199 4.033 4.470 -0.395 0.000 0.245 143 S C 1.634 176.195 174.600 -0.064 0.000 0.976 143 S CA 0.950 59.144 58.200 -0.010 0.000 0.954 143 S CB -0.754 62.444 63.200 -0.005 0.000 0.756 143 S HN 0.907 nan 8.310 nan 0.000 0.535 144 Q N -0.162 119.531 119.800 -0.178 0.000 2.163 144 Q HA 0.080 4.183 4.340 -0.395 0.000 0.198 144 Q C 0.224 176.054 176.000 -0.282 0.000 0.954 144 Q CA 0.382 56.005 55.803 -0.301 0.000 0.851 144 Q CB -0.353 28.073 28.738 -0.521 0.000 0.928 144 Q HN 0.670 nan 8.270 nan 0.000 0.459 145 Y N 0.870 121.135 120.300 -0.058 0.000 2.418 145 Y HA 0.491 4.804 4.550 -0.394 0.000 0.327 145 Y C 1.485 177.396 175.900 0.019 0.000 1.309 145 Y CA -0.873 57.203 58.100 -0.039 0.000 1.423 145 Y CB 0.488 38.904 38.460 -0.074 0.000 1.423 145 Y HN 0.068 nan 8.280 nan 0.000 0.532 146 G N -1.055 107.887 108.800 0.236 0.000 2.481 146 G HA2 -0.065 3.658 3.960 -0.395 0.000 0.251 146 G HA3 -0.065 3.658 3.960 -0.395 0.000 0.251 146 G C 0.559 175.582 174.900 0.206 0.000 1.492 146 G CA 0.134 45.344 45.100 0.184 0.000 1.060 146 G HN 0.828 nan 8.290 nan 0.000 0.553 147 H N -1.876 117.253 119.070 0.098 0.000 2.355 147 H HA 0.030 4.348 4.556 -0.397 0.000 0.312 147 H C 2.598 177.934 175.328 0.012 0.000 1.051 147 H CA 1.103 57.182 56.048 0.051 0.000 1.389 147 H CB 0.200 29.979 29.762 0.029 0.000 1.455 147 H HN 0.120 nan 8.280 nan 0.000 0.575 148 V N 1.579 121.487 119.914 -0.010 0.000 2.490 148 V HA -0.194 3.689 4.120 -0.395 0.000 0.250 148 V C 2.392 178.515 176.094 0.049 0.000 1.061 148 V CA 2.174 64.442 62.300 -0.053 0.000 1.064 148 V CB -0.533 31.297 31.823 0.012 0.000 0.670 148 V HN 0.460 nan 8.190 nan 0.000 0.461 149 E N 0.607 120.837 120.200 0.049 0.000 2.107 149 E HA -0.226 3.887 4.350 -0.395 0.000 0.191 149 E C 2.241 178.878 176.600 0.062 0.000 0.982 149 E CA 1.040 57.452 56.400 0.019 0.000 0.809 149 E CB -0.204 29.485 29.700 -0.018 0.000 0.756 149 E HN 0.632 nan 8.360 nan 0.000 0.459 150 N N 0.073 118.842 118.700 0.114 0.000 2.166 150 N HA -0.223 4.280 4.740 -0.395 0.000 0.186 150 N C 1.868 177.509 175.510 0.218 0.000 1.019 150 N CA 1.097 54.271 53.050 0.206 0.000 0.856 150 N CB -0.328 38.279 38.487 0.200 0.000 0.993 150 N HN 0.259 nan 8.380 nan 0.000 0.426 151 Y N 0.883 121.168 120.300 -0.025 0.000 2.207 151 Y HA -0.246 4.065 4.550 -0.398 0.000 0.287 151 Y C 2.174 178.140 175.900 0.108 0.000 1.156 151 Y CA 1.471 59.559 58.100 -0.020 0.000 1.182 151 Y CB -1.009 37.389 38.460 -0.104 0.000 0.979 151 Y HN 0.135 nan 8.280 nan 0.000 0.521 152 Y N -0.721 119.548 120.300 -0.050 0.000 2.109 152 Y HA -0.287 4.026 4.550 -0.395 0.000 0.285 152 Y C 2.568 178.430 175.900 -0.063 0.000 1.131 152 Y CA 2.177 60.225 58.100 -0.086 0.000 1.121 152 Y CB -1.290 37.129 38.460 -0.068 0.000 0.987 152 Y HN 0.223 nan 8.280 nan 0.000 0.495 153 Y N 0.510 120.813 120.300 0.005 0.000 2.069 153 Y HA -0.387 3.925 4.550 -0.397 0.000 0.278 153 Y C 2.177 178.013 175.900 -0.108 0.000 1.175 153 Y CA 2.434 60.493 58.100 -0.068 0.000 1.134 153 Y CB -0.719 37.698 38.460 -0.071 0.000 0.965 153 Y HN 0.190 nan 8.280 nan 0.000 0.498 154 M N -0.584 118.919 119.600 -0.161 0.000 2.632 154 M HA -0.130 4.113 4.480 -0.395 0.000 0.256 154 M C 1.716 177.803 176.300 -0.355 0.000 1.080 154 M CA 1.003 56.109 55.300 -0.323 0.000 1.084 154 M CB -0.109 32.425 32.600 -0.109 0.000 1.439 154 M HN 0.372 nan 8.290 nan 0.000 0.509 155 L N -1.261 119.737 121.223 -0.375 0.000 2.388 155 L HA -0.003 4.100 4.340 -0.395 0.000 0.209 155 L C 2.520 179.141 176.870 -0.415 0.000 1.061 155 L CA 1.132 55.718 54.840 -0.423 0.000 0.834 155 L CB -0.010 41.708 42.059 -0.567 0.000 1.029 155 L HN 0.367 nan 8.230 nan 0.000 0.473 156 T N -5.409 108.868 114.554 -0.462 0.000 3.071 156 T HA 0.273 4.386 4.350 -0.395 0.000 0.239 156 T C 1.406 175.941 174.700 -0.275 0.000 0.997 156 T CA 0.725 62.591 62.100 -0.390 0.000 1.134 156 T CB 0.900 69.436 68.868 -0.553 0.000 0.928 156 T HN 0.277 nan 8.240 nan 0.000 0.453 157 G N 1.067 109.701 108.800 -0.278 0.000 2.192 157 G HA2 -0.114 3.609 3.960 -0.395 0.000 0.193 157 G HA3 -0.114 3.609 3.960 -0.395 0.000 0.193 157 G C -0.204 174.736 174.900 0.068 0.000 0.999 157 G CA 0.038 45.005 45.100 -0.222 0.000 0.659 157 G HN 0.705 nan 8.290 nan 0.000 0.503 158 E N -0.128 120.139 120.200 0.111 0.000 2.316 158 E HA 0.645 4.758 4.350 -0.395 0.000 0.258 158 E C -0.333 176.402 176.600 0.226 0.000 0.952 158 E CA -0.864 55.646 56.400 0.184 0.000 0.818 158 E CB 0.994 30.789 29.700 0.158 0.000 1.260 158 E HN 0.299 nan 8.360 nan 0.000 0.416 159 Q N 1.859 121.710 119.800 0.086 0.000 2.325 159 Q HA 0.328 4.431 4.340 -0.395 0.000 0.262 159 Q C -2.184 173.749 176.000 -0.112 0.000 0.968 159 Q CA -2.023 53.732 55.803 -0.080 0.000 0.877 159 Q CB 1.174 29.838 28.738 -0.124 0.000 1.253 159 Q HN 0.322 nan 8.270 nan 0.000 0.448 160 P HA 0.011 nan 4.420 nan 0.000 0.272 160 P C -0.498 176.623 177.300 -0.299 0.000 1.230 160 P CA -0.193 62.572 63.100 -0.559 0.000 0.788 160 P CB 0.762 31.813 31.700 -1.082 0.000 0.949 161 S N 0.745 116.296 115.700 -0.249 0.000 2.563 161 S HA -0.060 4.173 4.470 -0.395 0.000 0.284 161 S C 1.456 175.970 174.600 -0.142 0.000 1.331 161 S CA -0.347 57.763 58.200 -0.150 0.000 1.047 161 S CB 0.298 63.425 63.200 -0.122 0.000 0.859 161 S HN 0.589 nan 8.310 nan 0.000 0.514 162 E N 1.659 121.803 120.200 -0.092 0.000 2.130 162 E HA -0.253 3.860 4.350 -0.395 0.000 0.196 162 E C 1.997 178.553 176.600 -0.074 0.000 0.998 162 E CA 1.337 57.694 56.400 -0.072 0.000 0.806 162 E CB -0.145 29.529 29.700 -0.044 0.000 0.738 162 E HN 0.751 nan 8.360 nan 0.000 0.459 163 A N 1.311 124.087 122.820 -0.073 0.000 1.840 163 A HA -0.137 3.945 4.320 -0.395 0.000 0.214 163 A C 2.039 179.567 177.584 -0.093 0.000 1.198 163 A CA 1.343 53.342 52.037 -0.064 0.000 0.608 163 A CB -0.334 18.637 19.000 -0.049 0.000 0.839 163 A HN 0.104 nan 8.150 nan 0.000 0.443 164 K N -0.087 120.232 120.400 -0.136 0.000 2.127 164 K HA -0.251 3.832 4.320 -0.395 0.000 0.208 164 K C 2.196 178.665 176.600 -0.218 0.000 1.047 164 K CA 1.963 58.132 56.287 -0.197 0.000 0.927 164 K CB -0.183 32.145 32.500 -0.287 0.000 0.716 164 K HN 0.578 nan 8.250 nan 0.000 0.450 165 K N 1.611 121.886 120.400 -0.209 0.000 1.965 165 K HA -0.163 3.920 4.320 -0.395 0.000 0.214 165 K C 1.910 178.466 176.600 -0.074 0.000 1.042 165 K CA 1.489 57.677 56.287 -0.164 0.000 0.950 165 K CB -0.063 32.351 32.500 -0.144 0.000 0.733 165 K HN -0.103 nan 8.250 nan 0.000 0.441 166 K N 0.304 120.675 120.400 -0.049 0.000 2.127 166 K HA -0.265 3.818 4.320 -0.395 0.000 0.212 166 K C 2.116 178.719 176.600 0.005 0.000 1.050 166 K CA 1.811 58.091 56.287 -0.012 0.000 0.929 166 K CB -0.320 32.171 32.500 -0.015 0.000 0.715 166 K HN 0.373 nan 8.250 nan 0.000 0.457 167 A N 1.423 124.236 122.820 -0.010 0.000 1.828 167 A HA -0.187 3.896 4.320 -0.395 0.000 0.215 167 A C 2.112 179.730 177.584 0.056 0.000 1.203 167 A CA 1.401 53.448 52.037 0.016 0.000 0.614 167 A CB -0.906 18.087 19.000 -0.011 0.000 0.844 167 A HN 0.316 nan 8.150 nan 0.000 0.445 168 L N -0.539 120.694 121.223 0.017 0.000 2.010 168 L HA -0.325 3.778 4.340 -0.395 0.000 0.219 168 L C 2.670 179.631 176.870 0.152 0.000 1.077 168 L CA 2.630 57.517 54.840 0.078 0.000 0.773 168 L CB -0.440 41.610 42.059 -0.015 0.000 0.892 168 L HN 0.728 nan 8.230 nan 0.000 0.436 169 E N -0.934 119.325 120.200 0.098 0.000 2.033 169 E HA -0.279 3.834 4.350 -0.395 0.000 0.199 169 E C 1.880 178.573 176.600 0.156 0.000 1.011 169 E CA 2.388 58.869 56.400 0.135 0.000 0.815 169 E CB -0.121 29.648 29.700 0.115 0.000 0.755 169 E HN 0.465 nan 8.360 nan 0.000 0.451 170 T N -0.015 114.610 114.554 0.118 0.000 2.778 170 T HA -0.213 3.900 4.350 -0.395 0.000 0.269 170 T C 1.293 176.075 174.700 0.138 0.000 1.050 170 T CA 1.429 63.588 62.100 0.098 0.000 1.137 170 T CB -0.450 68.456 68.868 0.064 0.000 0.860 170 T HN 0.331 nan 8.240 nan 0.000 0.468 171 Y N 1.856 122.187 120.300 0.051 0.000 2.084 171 Y HA -0.076 4.226 4.550 -0.413 0.000 0.279 171 Y C 2.296 178.236 175.900 0.067 0.000 1.119 171 Y CA 1.190 59.326 58.100 0.060 0.000 1.101 171 Y CB -0.730 37.762 38.460 0.054 0.000 0.989 171 Y HN 0.096 nan 8.280 nan 0.000 0.484 172 M N -0.061 119.447 119.600 -0.154 0.000 2.116 172 M HA -0.320 3.923 4.480 -0.395 0.000 0.255 172 M C 2.232 178.503 176.300 -0.049 0.000 1.075 172 M CA 2.259 57.436 55.300 -0.206 0.000 1.087 172 M CB -0.807 31.820 32.600 0.045 0.000 1.340 172 M HN 0.368 nan 8.290 nan 0.000 0.402 173 I N 0.318 120.941 120.570 0.090 0.000 2.194 173 I HA -0.317 3.616 4.170 -0.395 0.000 0.246 173 I C 2.242 178.330 176.117 -0.047 0.000 1.093 173 I CA 1.406 62.706 61.300 -0.000 0.000 1.355 173 I CB -0.415 37.576 38.000 -0.015 0.000 1.046 173 I HN 0.325 nan 8.210 nan 0.000 0.413 174 L N 0.207 121.392 121.223 -0.064 0.000 2.291 174 L HA -0.097 4.006 4.340 -0.395 0.000 0.214 174 L C 2.550 179.413 176.870 -0.012 0.000 1.120 174 L CA 0.833 55.682 54.840 0.014 0.000 0.799 174 L CB -0.491 41.596 42.059 0.048 0.000 0.925 174 L HN 0.211 nan 8.230 nan 0.000 0.446 175 A N -1.202 121.438 122.820 -0.300 0.000 2.178 175 A HA -0.047 4.036 4.320 -0.395 0.000 0.211 175 A C 2.232 179.548 177.584 -0.447 0.000 1.157 175 A CA 1.003 52.693 52.037 -0.578 0.000 0.780 175 A CB -0.429 17.839 19.000 -1.219 0.000 0.828 175 A HN 0.242 nan 8.150 nan 0.000 0.476 176 T N -0.302 114.126 114.554 -0.209 0.000 2.570 176 T HA -0.118 3.995 4.350 -0.395 0.000 0.266 176 T C 0.736 175.327 174.700 -0.182 0.000 1.071 176 T CA 1.637 63.642 62.100 -0.159 0.000 1.172 176 T CB -0.067 68.772 68.868 -0.047 0.000 0.864 176 T HN 0.491 nan 8.240 nan 0.000 0.421 177 E N -0.388 119.731 120.200 -0.136 0.000 2.340 177 E HA 0.322 4.435 4.350 -0.395 0.000 0.273 177 E C -1.488 175.024 176.600 -0.146 0.000 0.891 177 E CA -0.543 55.725 56.400 -0.219 0.000 0.757 177 E CB 1.624 31.068 29.700 -0.428 0.000 1.231 177 E HN 0.265 nan 8.360 nan 0.000 0.439 178 H N 1.929 120.932 119.070 -0.112 0.000 2.922 178 H HA 0.266 4.580 4.556 -0.403 0.000 0.219 178 H C 0.404 175.751 175.328 0.033 0.000 1.356 178 H CA 0.674 56.715 56.048 -0.011 0.000 1.424 178 H CB -0.119 29.702 29.762 0.098 0.000 2.045 178 H HN 0.786 nan 8.280 nan 0.000 0.595 179 G N 2.138 110.998 108.800 0.100 0.000 2.591 179 G HA2 -0.346 3.377 3.960 -0.395 0.000 0.278 179 G HA3 -0.346 3.377 3.960 -0.395 0.000 0.278 179 G C 0.146 175.106 174.900 0.099 0.000 1.293 179 G CA 0.221 45.401 45.100 0.135 0.000 0.930 179 G HN 0.500 nan 8.290 nan 0.000 0.562 180 M N 2.333 121.977 119.600 0.074 0.000 2.156 180 M HA 0.507 4.750 4.480 -0.395 0.000 0.345 180 M C 0.132 176.452 176.300 0.034 0.000 1.398 180 M CA -0.430 54.869 55.300 -0.001 0.000 1.148 180 M CB -0.305 32.266 32.600 -0.049 0.000 1.663 180 M HN 0.815 nan 8.290 nan 0.000 0.464 181 N N 3.362 122.108 118.700 0.077 0.000 2.277 181 N HA 0.770 5.273 4.740 -0.395 0.000 0.286 181 N C 0.359 175.925 175.510 0.093 0.000 1.140 181 N CA -0.426 52.678 53.050 0.090 0.000 0.799 181 N CB 0.745 39.361 38.487 0.214 0.000 1.596 181 N HN 0.517 nan 8.380 nan 0.000 0.473 182 A N 1.619 124.402 122.820 -0.061 0.000 1.855 182 A HA -0.432 3.651 4.320 -0.395 0.000 0.290 182 A C 2.209 179.847 177.584 0.089 0.000 3.052 182 A CA 3.961 55.969 52.037 -0.049 0.000 0.951 182 A CB -2.197 16.601 19.000 -0.337 0.000 0.770 182 A HN 1.133 nan 8.150 nan 0.000 0.505 183 S N -1.815 114.016 115.700 0.219 0.000 2.363 183 S HA -0.198 4.035 4.470 -0.395 0.000 0.218 183 S C 1.842 176.556 174.600 0.190 0.000 1.035 183 S CA 2.315 60.673 58.200 0.262 0.000 1.043 183 S CB -1.715 61.859 63.200 0.623 0.000 0.986 183 S HN 0.723 nan 8.310 nan 0.000 0.423 184 T N 2.014 116.834 114.554 0.443 0.000 2.714 184 T HA -0.159 3.954 4.350 -0.395 0.000 0.268 184 T C 1.326 176.094 174.700 0.113 0.000 1.036 184 T CA 1.821 64.087 62.100 0.277 0.000 1.148 184 T CB -0.700 68.196 68.868 0.046 0.000 0.856 184 T HN 0.444 nan 8.240 nan 0.000 0.462 185 F N 1.511 121.419 119.950 -0.069 0.000 2.206 185 F HA 0.052 4.342 4.527 -0.396 0.000 0.298 185 F C 2.603 178.293 175.800 -0.184 0.000 1.090 185 F CA 1.013 58.926 58.000 -0.146 0.000 1.323 185 F CB -1.068 37.842 39.000 -0.151 0.000 1.028 185 F HN 0.109 nan 8.300 nan 0.000 0.492 186 S N 0.284 115.851 115.700 -0.222 0.000 2.359 186 S HA -0.194 4.039 4.470 -0.395 0.000 0.224 186 S C 2.390 176.810 174.600 -0.300 0.000 1.035 186 S CA 1.555 59.538 58.200 -0.361 0.000 1.018 186 S CB -0.892 62.164 63.200 -0.240 0.000 0.876 186 S HN 0.524 nan 8.310 nan 0.000 0.448 187 A N 1.999 124.675 122.820 -0.239 0.000 1.865 187 A HA -0.120 3.963 4.320 -0.395 0.000 0.217 187 A C 2.204 179.742 177.584 -0.076 0.000 1.191 187 A CA 1.613 53.536 52.037 -0.191 0.000 0.623 187 A CB -0.778 18.093 19.000 -0.215 0.000 0.826 187 A HN 0.649 nan 8.150 nan 0.000 0.444 188 R N -0.687 119.811 120.500 -0.002 0.000 2.115 188 R HA -0.161 3.942 4.340 -0.395 0.000 0.239 188 R C 2.056 178.410 176.300 0.089 0.000 1.133 188 R CA 1.751 57.925 56.100 0.124 0.000 0.935 188 R CB -1.111 29.330 30.300 0.235 0.000 0.853 188 R HN 0.364 nan 8.270 nan 0.000 0.433 189 V N 0.942 120.728 119.914 -0.214 0.000 2.250 189 V HA -0.337 3.546 4.120 -0.395 0.000 0.253 189 V C 2.326 178.406 176.094 -0.024 0.000 1.065 189 V CA 2.505 64.661 62.300 -0.240 0.000 1.039 189 V CB -0.796 30.653 31.823 -0.623 0.000 0.647 189 V HN 0.496 nan 8.190 nan 0.000 0.446 190 T N -0.190 114.306 114.554 -0.096 0.000 2.720 190 T HA -0.190 3.923 4.350 -0.395 0.000 0.268 190 T C 1.778 176.488 174.700 0.017 0.000 1.037 190 T CA 1.716 63.785 62.100 -0.052 0.000 1.144 190 T CB -0.331 68.480 68.868 -0.094 0.000 0.864 190 T HN 0.271 nan 8.240 nan 0.000 0.444 191 L N 1.165 122.420 121.223 0.053 0.000 2.376 191 L HA 0.119 4.222 4.340 -0.395 0.000 0.219 191 L C 2.522 179.472 176.870 0.134 0.000 1.133 191 L CA 0.900 55.803 54.840 0.104 0.000 0.816 191 L CB -0.686 41.443 42.059 0.116 0.000 0.933 191 L HN 0.177 nan 8.230 nan 0.000 0.449 192 S N -0.962 114.834 115.700 0.160 0.000 2.423 192 S HA -0.217 4.016 4.470 -0.395 0.000 0.238 192 S C 1.600 176.223 174.600 0.038 0.000 1.028 192 S CA 1.794 60.087 58.200 0.154 0.000 1.000 192 S CB -0.589 62.797 63.200 0.310 0.000 0.797 192 S HN 0.685 nan 8.310 nan 0.000 0.487 193 T N -1.095 113.469 114.554 0.017 0.000 3.284 193 T HA 0.416 4.529 4.350 -0.395 0.000 0.249 193 T C -0.022 174.613 174.700 -0.108 0.000 0.944 193 T CA -0.034 62.037 62.100 -0.048 0.000 0.919 193 T CB -0.564 68.287 68.868 -0.028 0.000 1.089 193 T HN 0.497 nan 8.240 nan 0.000 0.576 194 E N -0.133 119.960 120.200 -0.178 0.000 2.360 194 E HA -0.190 3.923 4.350 -0.395 0.000 0.238 194 E C 0.156 176.778 176.600 0.038 0.000 1.186 194 E CA 0.405 56.570 56.400 -0.392 0.000 0.719 194 E CB -1.535 27.663 29.700 -0.838 0.000 1.236 194 E HN 0.662 nan 8.360 nan 0.000 0.386 195 S N 0.187 115.964 115.700 0.129 0.000 2.646 195 S HA 0.196 4.429 4.470 -0.395 0.000 0.273 195 S C -0.096 174.610 174.600 0.177 0.000 1.168 195 S CA -0.372 57.901 58.200 0.122 0.000 1.013 195 S CB 0.756 63.991 63.200 0.058 0.000 1.098 195 S HN 0.358 nan 8.310 nan 0.000 0.544 196 D N 0.588 121.058 120.400 0.117 0.000 2.332 196 D HA 0.143 4.546 4.640 -0.395 0.000 0.252 196 D C 1.278 177.626 176.300 0.079 0.000 1.050 196 D CA -0.655 53.419 54.000 0.124 0.000 0.970 196 D CB 0.906 41.794 40.800 0.147 0.000 1.141 196 D HN 0.370 nan 8.370 nan 0.000 0.485 197 L N 1.797 123.085 121.223 0.109 0.000 1.989 197 L HA -0.207 3.896 4.340 -0.395 0.000 0.211 197 L C 2.150 179.011 176.870 -0.015 0.000 1.071 197 L CA 1.647 56.528 54.840 0.069 0.000 0.749 197 L CB -0.549 41.598 42.059 0.146 0.000 0.890 197 L HN 0.451 nan 8.230 nan 0.000 0.431 198 V N -0.737 119.119 119.914 -0.096 0.000 2.252 198 V HA -0.341 3.542 4.120 -0.395 0.000 0.249 198 V C 2.597 178.617 176.094 -0.124 0.000 1.056 198 V CA 2.101 64.286 62.300 -0.191 0.000 1.022 198 V CB -0.910 30.698 31.823 -0.359 0.000 0.641 198 V HN 0.552 nan 8.190 nan 0.000 0.445 199 S N -0.290 115.361 115.700 -0.082 0.000 2.400 199 S HA -0.201 4.032 4.470 -0.395 0.000 0.232 199 S C 2.081 176.624 174.600 -0.095 0.000 1.025 199 S CA 1.419 59.577 58.200 -0.072 0.000 0.993 199 S CB -0.437 62.743 63.200 -0.034 0.000 0.808 199 S HN 0.677 nan 8.310 nan 0.000 0.478 200 A N 1.067 123.833 122.820 -0.090 0.000 1.854 200 A HA 0.014 4.097 4.320 -0.395 0.000 0.214 200 A C 2.330 179.771 177.584 -0.238 0.000 1.192 200 A CA 1.355 53.314 52.037 -0.131 0.000 0.611 200 A CB -0.903 18.052 19.000 -0.075 0.000 0.832 200 A HN 0.331 nan 8.150 nan 0.000 0.442 201 V N 0.146 119.934 119.914 -0.210 0.000 2.287 201 V HA -0.266 3.616 4.120 -0.395 0.000 0.248 201 V C 2.681 178.581 176.094 -0.323 0.000 1.053 201 V CA 2.544 64.661 62.300 -0.305 0.000 1.027 201 V CB -1.681 30.084 31.823 -0.097 0.000 0.646 201 V HN 0.582 nan 8.190 nan 0.000 0.447 202 T N 0.380 114.818 114.554 -0.194 0.000 2.737 202 T HA -0.231 3.881 4.350 -0.395 0.000 0.269 202 T C 2.005 176.600 174.700 -0.175 0.000 1.040 202 T CA 1.805 63.814 62.100 -0.150 0.000 1.142 202 T CB -0.449 68.352 68.868 -0.111 0.000 0.861 202 T HN 0.622 nan 8.240 nan 0.000 0.456 203 A N 1.573 124.268 122.820 -0.208 0.000 1.832 203 A HA 0.243 4.326 4.320 -0.395 0.000 0.214 203 A C 2.725 180.146 177.584 -0.273 0.000 1.200 203 A CA 1.790 53.705 52.037 -0.204 0.000 0.610 203 A CB -1.424 17.456 19.000 -0.199 0.000 0.842 203 A HN 0.486 nan 8.150 nan 0.000 0.444 204 A N -0.219 122.324 122.820 -0.462 0.000 1.896 204 A HA -0.215 3.868 4.320 -0.395 0.000 0.220 204 A C 2.230 179.532 177.584 -0.469 0.000 1.206 204 A CA 1.900 53.532 52.037 -0.675 0.000 0.647 204 A CB -0.938 17.077 19.000 -1.641 0.000 0.828 204 A HN 0.509 nan 8.150 nan 0.000 0.455 205 L N -0.943 119.997 121.223 -0.472 0.000 1.978 205 L HA -0.233 3.870 4.340 -0.395 0.000 0.218 205 L C 2.898 179.769 176.870 0.002 0.000 1.075 205 L CA 1.524 56.314 54.840 -0.085 0.000 0.767 205 L CB -1.010 41.027 42.059 -0.037 0.000 0.890 205 L HN 0.530 nan 8.230 nan 0.000 0.434 206 G N -1.503 107.267 108.800 -0.051 0.000 2.503 206 G HA2 -0.289 3.433 3.960 -0.395 0.000 0.221 206 G HA3 -0.289 3.433 3.960 -0.395 0.000 0.221 206 G C 1.528 176.435 174.900 0.012 0.000 1.131 206 G CA 1.520 46.609 45.100 -0.018 0.000 0.756 206 G HN 0.342 nan 8.290 nan 0.000 0.572 207 T N 0.746 115.301 114.554 0.001 0.000 2.904 207 T HA 0.035 4.148 4.350 -0.395 0.000 0.267 207 T C 2.456 177.258 174.700 0.171 0.000 1.059 207 T CA 0.697 62.830 62.100 0.055 0.000 1.137 207 T CB -0.109 68.773 68.868 0.023 0.000 0.879 207 T HN 0.041 nan 8.240 nan 0.000 0.467 208 M N 1.233 120.972 119.600 0.232 0.000 2.132 208 M HA 0.003 4.245 4.480 -0.395 0.000 0.263 208 M C 2.243 178.661 176.300 0.196 0.000 1.065 208 M CA 1.353 56.836 55.300 0.304 0.000 1.122 208 M CB -0.883 31.952 32.600 0.392 0.000 1.365 208 M HN 0.184 nan 8.290 nan 0.000 0.411 209 K N 0.069 120.557 120.400 0.147 0.000 2.127 209 K HA -0.141 3.942 4.320 -0.395 0.000 0.212 209 K C 0.810 177.463 176.600 0.088 0.000 1.050 209 K CA 1.374 57.724 56.287 0.105 0.000 0.929 209 K CB -0.607 31.938 32.500 0.074 0.000 0.715 209 K HN 0.424 nan 8.250 nan 0.000 0.457 210 G N 1.140 109.995 108.800 0.091 0.000 2.583 210 G HA2 -0.084 3.639 3.960 -0.395 0.000 0.230 210 G HA3 -0.084 3.639 3.960 -0.395 0.000 0.230 210 G C -1.539 173.402 174.900 0.069 0.000 1.249 210 G CA -0.590 44.554 45.100 0.074 0.000 0.857 210 G HN 0.289 nan 8.290 nan 0.000 0.569 211 P HA 0.002 nan 4.420 nan 0.000 0.235 211 P C 1.601 178.910 177.300 0.015 0.000 1.177 211 P CA 0.489 63.598 63.100 0.015 0.000 0.785 211 P CB 0.276 31.977 31.700 0.002 0.000 0.885 212 L N -1.519 119.730 121.223 0.042 0.000 2.599 212 L HA 0.093 4.196 4.340 -0.395 0.000 0.230 212 L C 1.321 178.255 176.870 0.108 0.000 1.141 212 L CA 0.357 55.224 54.840 0.044 0.000 0.877 212 L CB -0.720 41.356 42.059 0.029 0.000 1.009 212 L HN 0.133 nan 8.230 nan 0.000 0.447 213 H N -0.622 118.441 119.070 -0.012 0.000 2.689 213 H HA 0.278 4.597 4.556 -0.395 0.000 0.346 213 H C 0.506 175.794 175.328 -0.066 0.000 1.037 213 H CA -0.212 55.833 56.048 -0.006 0.000 1.234 213 H CB 1.766 31.567 29.762 0.065 0.000 1.572 213 H HN 0.114 nan 8.280 nan 0.000 0.524 214 G N 3.572 112.212 108.800 -0.267 0.000 2.395 214 G HA2 -0.241 3.482 3.960 -0.395 0.000 0.300 214 G HA3 -0.241 3.482 3.960 -0.395 0.000 0.300 214 G C 0.433 175.167 174.900 -0.277 0.000 0.998 214 G CA 0.511 45.291 45.100 -0.532 0.000 1.046 214 G HN 0.806 nan 8.290 nan 0.000 0.513 215 G N -0.769 107.860 108.800 -0.286 0.000 2.451 215 G HA2 0.818 4.541 3.960 -0.395 0.000 0.303 215 G HA3 0.818 4.541 3.960 -0.395 0.000 0.303 215 G C 0.504 174.981 174.900 -0.705 0.000 1.166 215 G CA 0.246 45.164 45.100 -0.303 0.000 0.884 215 G HN 1.512 nan 8.290 nan 0.000 0.514 216 A N 1.376 123.755 122.820 -0.734 0.000 2.483 216 A HA 0.487 4.570 4.320 -0.395 0.000 0.238 216 A C -1.706 175.517 177.584 -0.602 0.000 1.070 216 A CA -0.765 50.642 52.037 -1.050 0.000 0.770 216 A CB 0.273 19.028 19.000 -0.409 0.000 1.008 216 A HN 0.411 nan 8.150 nan 0.000 0.497 217 P HA 0.076 nan 4.420 nan 0.000 0.243 217 P C 1.079 178.295 177.300 -0.140 0.000 1.668 217 P CA 0.406 63.364 63.100 -0.237 0.000 0.898 217 P CB -0.112 31.493 31.700 -0.158 0.000 1.637 218 S N 0.587 116.202 115.700 -0.141 0.000 2.408 218 S HA -0.372 3.861 4.470 -0.395 0.000 0.241 218 S C 2.052 176.627 174.600 -0.042 0.000 1.080 218 S CA 1.686 59.840 58.200 -0.076 0.000 1.109 218 S CB -1.486 61.674 63.200 -0.067 0.000 0.966 218 S HN 0.280 nan 8.310 nan 0.000 0.449 219 A N 1.204 124.003 122.820 -0.034 0.000 1.958 219 A HA -0.038 4.045 4.320 -0.395 0.000 0.221 219 A C 2.451 180.055 177.584 0.033 0.000 1.178 219 A CA 2.070 54.111 52.037 0.006 0.000 0.642 219 A CB -1.062 17.945 19.000 0.011 0.000 0.816 219 A HN 0.518 nan 8.150 nan 0.000 0.453 220 V N -1.186 118.737 119.914 0.015 0.000 2.331 220 V HA -0.158 3.724 4.120 -0.395 0.000 0.242 220 V C 2.641 178.717 176.094 -0.029 0.000 1.034 220 V CA 2.193 64.511 62.300 0.031 0.000 1.027 220 V CB -1.228 30.595 31.823 0.001 0.000 0.667 220 V HN 0.568 nan 8.190 nan 0.000 0.457 221 T N -0.052 114.462 114.554 -0.067 0.000 2.684 221 T HA -0.368 3.745 4.350 -0.395 0.000 0.267 221 T C 1.916 176.579 174.700 -0.062 0.000 1.032 221 T CA 2.385 64.438 62.100 -0.077 0.000 1.155 221 T CB -0.286 68.550 68.868 -0.052 0.000 0.857 221 T HN 0.445 nan 8.240 nan 0.000 0.457 222 K N 0.461 120.840 120.400 -0.035 0.000 2.057 222 K HA -0.042 4.041 4.320 -0.395 0.000 0.206 222 K C 2.448 179.011 176.600 -0.063 0.000 1.050 222 K CA 1.312 57.579 56.287 -0.034 0.000 0.935 222 K CB -0.287 32.212 32.500 -0.001 0.000 0.715 222 K HN 0.370 nan 8.250 nan 0.000 0.439 223 M N 1.040 120.632 119.600 -0.013 0.000 2.088 223 M HA -0.269 3.974 4.480 -0.395 0.000 0.256 223 M C 1.756 177.939 176.300 -0.195 0.000 1.071 223 M CA 1.844 57.120 55.300 -0.040 0.000 1.097 223 M CB -0.211 32.488 32.600 0.165 0.000 1.315 223 M HN 0.203 nan 8.290 nan 0.000 0.406 224 L N -0.340 120.814 121.223 -0.114 0.000 1.994 224 L HA -0.202 3.901 4.340 -0.395 0.000 0.208 224 L C 2.377 179.151 176.870 -0.159 0.000 1.071 224 L CA 1.714 56.474 54.840 -0.135 0.000 0.745 224 L CB -0.999 40.975 42.059 -0.141 0.000 0.892 224 L HN 0.401 nan 8.230 nan 0.000 0.431 225 E N 0.041 120.160 120.200 -0.135 0.000 2.333 225 E HA -0.237 3.876 4.350 -0.395 0.000 0.200 225 E C 1.080 177.594 176.600 -0.144 0.000 1.010 225 E CA 0.995 57.324 56.400 -0.119 0.000 0.841 225 E CB 0.085 29.735 29.700 -0.085 0.000 0.757 225 E HN 0.393 nan 8.360 nan 0.000 0.508 226 D N -0.589 119.685 120.400 -0.209 0.000 2.340 226 D HA 0.023 4.426 4.640 -0.395 0.000 0.220 226 D C 0.590 176.735 176.300 -0.259 0.000 1.039 226 D CA 0.477 54.332 54.000 -0.241 0.000 0.866 226 D CB 0.342 40.930 40.800 -0.354 0.000 0.913 226 D HN 0.348 nan 8.370 nan 0.000 0.523 227 I N -4.416 116.001 120.570 -0.255 0.000 2.814 227 I HA 0.364 4.297 4.170 -0.395 0.000 0.329 227 I C 1.409 177.383 176.117 -0.239 0.000 1.451 227 I CA -0.640 60.512 61.300 -0.247 0.000 0.830 227 I CB 0.628 38.514 38.000 -0.190 0.000 1.945 227 I HN -0.248 nan 8.210 nan 0.000 0.572 228 G N 2.549 111.219 108.800 -0.218 0.000 2.852 228 G HA2 -0.272 3.451 3.960 -0.395 0.000 0.225 228 G HA3 -0.272 3.451 3.960 -0.395 0.000 0.225 228 G C 0.525 175.318 174.900 -0.179 0.000 1.080 228 G CA 1.418 46.412 45.100 -0.177 0.000 0.729 228 G HN 0.805 nan 8.290 nan 0.000 0.636 229 E N -0.882 119.167 120.200 -0.252 0.000 2.207 229 E HA 0.513 4.626 4.350 -0.395 0.000 0.270 229 E C 0.228 176.739 176.600 -0.149 0.000 0.927 229 E CA -1.009 55.273 56.400 -0.197 0.000 0.799 229 E CB 1.611 31.191 29.700 -0.201 0.000 1.172 229 E HN 0.045 nan 8.360 nan 0.000 0.404 230 K N 1.093 121.401 120.400 -0.154 0.000 2.147 230 K HA -0.204 3.878 4.320 -0.395 0.000 0.205 230 K C 1.785 178.334 176.600 -0.084 0.000 1.049 230 K CA 1.442 57.591 56.287 -0.230 0.000 0.936 230 K CB -0.010 32.129 32.500 -0.602 0.000 0.722 230 K HN 0.625 nan 8.250 nan 0.000 0.446 231 E N 1.002 121.203 120.200 0.002 0.000 2.048 231 E HA -0.249 3.864 4.350 -0.395 0.000 0.202 231 E C 1.428 178.155 176.600 0.213 0.000 1.021 231 E CA 1.586 58.059 56.400 0.123 0.000 0.825 231 E CB -0.044 29.767 29.700 0.184 0.000 0.756 231 E HN 0.415 nan 8.360 nan 0.000 0.454 232 H N 0.207 119.283 119.070 0.010 0.000 2.568 232 H HA 0.045 4.364 4.556 -0.396 0.000 0.281 232 H C 1.385 176.758 175.328 0.076 0.000 1.028 232 H CA 0.566 56.636 56.048 0.036 0.000 1.199 232 H CB -0.759 29.011 29.762 0.015 0.000 1.352 232 H HN 0.318 nan 8.280 nan 0.000 0.605 233 A N 1.564 124.511 122.820 0.211 0.000 1.953 233 A HA -0.359 3.724 4.320 -0.395 0.000 0.212 233 A C 2.353 180.042 177.584 0.175 0.000 1.250 233 A CA 2.218 54.383 52.037 0.214 0.000 0.726 233 A CB -0.790 18.401 19.000 0.318 0.000 0.837 233 A HN 0.681 nan 8.150 nan 0.000 0.481 234 E N -0.005 120.270 120.200 0.125 0.000 2.048 234 E HA -0.187 3.926 4.350 -0.395 0.000 0.202 234 E C 2.096 178.723 176.600 0.046 0.000 1.021 234 E CA 1.748 58.180 56.400 0.053 0.000 0.825 234 E CB -0.864 28.854 29.700 0.031 0.000 0.756 234 E HN 0.628 nan 8.360 nan 0.000 0.454 235 A N 1.460 124.316 122.820 0.061 0.000 1.887 235 A HA -0.343 3.740 4.320 -0.395 0.000 0.225 235 A C 2.207 179.832 177.584 0.067 0.000 1.464 235 A CA 2.410 54.474 52.037 0.045 0.000 0.717 235 A CB -1.590 17.430 19.000 0.033 0.000 0.848 235 A HN 0.593 nan 8.150 nan 0.000 0.477 236 Y N 0.468 120.773 120.300 0.008 0.000 2.014 236 Y HA -0.245 4.066 4.550 -0.399 0.000 0.270 236 Y C 2.214 178.092 175.900 -0.035 0.000 1.145 236 Y CA 2.135 60.238 58.100 0.005 0.000 1.106 236 Y CB -0.767 37.717 38.460 0.039 0.000 0.968 236 Y HN 0.291 nan 8.280 nan 0.000 0.484 237 L N 0.252 121.464 121.223 -0.018 0.000 1.965 237 L HA -0.386 3.717 4.340 -0.395 0.000 0.226 237 L C 2.613 179.307 176.870 -0.294 0.000 1.083 237 L CA 2.277 57.002 54.840 -0.192 0.000 0.790 237 L CB -0.913 41.084 42.059 -0.103 0.000 0.898 237 L HN 0.204 nan 8.230 nan 0.000 0.439 238 K N -0.091 120.166 120.400 -0.238 0.000 2.071 238 K HA -0.340 3.743 4.320 -0.395 0.000 0.217 238 K C 2.000 178.446 176.600 -0.257 0.000 1.054 238 K CA 2.425 58.538 56.287 -0.290 0.000 0.937 238 K CB -0.176 32.236 32.500 -0.146 0.000 0.719 238 K HN 0.330 nan 8.250 nan 0.000 0.454 239 E N 0.910 120.996 120.200 -0.190 0.000 2.013 239 E HA -0.269 3.844 4.350 -0.395 0.000 0.202 239 E C 1.701 178.188 176.600 -0.187 0.000 1.018 239 E CA 2.422 58.728 56.400 -0.156 0.000 0.834 239 E CB -0.166 29.456 29.700 -0.129 0.000 0.770 239 E HN 0.389 nan 8.360 nan 0.000 0.459 240 K N 0.030 120.262 120.400 -0.280 0.000 2.515 240 K HA -0.106 3.977 4.320 -0.395 0.000 0.196 240 K C 1.723 178.202 176.600 -0.203 0.000 1.038 240 K CA 0.822 56.965 56.287 -0.239 0.000 0.967 240 K CB 0.017 32.327 32.500 -0.316 0.000 0.780 240 K HN 0.219 nan 8.250 nan 0.000 0.483 241 L N 1.678 122.743 121.223 -0.264 0.000 2.558 241 L HA 0.138 4.241 4.340 -0.395 0.000 0.225 241 L C 1.471 178.259 176.870 -0.136 0.000 1.128 241 L CA 1.132 55.803 54.840 -0.282 0.000 0.868 241 L CB -0.035 41.702 42.059 -0.537 0.000 1.006 241 L HN 0.182 nan 8.230 nan 0.000 0.454 242 E N -0.895 119.271 120.200 -0.058 0.000 2.075 242 E HA -0.111 4.002 4.350 -0.395 0.000 0.190 242 E C 1.071 177.709 176.600 0.064 0.000 0.969 242 E CA 0.240 56.710 56.400 0.116 0.000 0.815 242 E CB 0.193 29.955 29.700 0.103 0.000 0.776 242 E HN -0.009 nan 8.360 nan 0.000 0.457 243 K N 0.146 120.550 120.400 0.007 0.000 2.546 243 K HA 0.034 4.117 4.320 -0.395 0.000 0.198 243 K C 0.565 177.165 176.600 0.001 0.000 1.028 243 K CA 0.621 56.910 56.287 0.004 0.000 1.150 243 K CB -0.244 32.251 32.500 -0.009 0.000 0.876 243 K HN 0.236 nan 8.250 nan 0.000 0.508 244 G N 0.261 109.065 108.800 0.007 0.000 2.159 244 G HA2 -0.296 3.427 3.960 -0.395 0.000 0.256 244 G HA3 -0.296 3.427 3.960 -0.395 0.000 0.256 244 G C -0.313 174.577 174.900 -0.018 0.000 0.977 244 G CA 0.372 45.475 45.100 0.004 0.000 0.652 244 G HN 0.501 nan 8.290 nan 0.000 0.531 245 E N 0.136 120.312 120.200 -0.040 0.000 2.436 245 E HA 0.305 4.418 4.350 -0.395 0.000 0.262 245 E C 0.821 177.391 176.600 -0.049 0.000 1.063 245 E CA 0.107 56.479 56.400 -0.046 0.000 0.944 245 E CB 0.482 30.140 29.700 -0.071 0.000 0.950 245 E HN 0.400 nan 8.360 nan 0.000 0.444 246 R N 1.279 121.764 120.500 -0.026 0.000 2.486 246 R HA 0.336 4.439 4.340 -0.395 0.000 0.286 246 R C -0.401 175.899 176.300 0.000 0.000 0.999 246 R CA -0.662 55.431 56.100 -0.012 0.000 0.993 246 R CB 0.755 31.064 30.300 0.016 0.000 1.084 246 R HN 0.348 nan 8.270 nan 0.000 0.487 247 L N 4.444 125.670 121.223 0.006 0.000 2.312 247 L HA 0.064 4.167 4.340 -0.395 0.000 0.287 247 L C 1.316 178.322 176.870 0.226 0.000 1.091 247 L CA -0.562 54.316 54.840 0.062 0.000 0.846 247 L CB 0.722 42.733 42.059 -0.080 0.000 1.219 247 L HN 0.612 nan 8.230 nan 0.000 0.439 248 M N 2.042 121.770 119.600 0.214 0.000 2.124 248 M HA -0.195 4.048 4.480 -0.395 0.000 0.253 248 M C 1.859 178.295 176.300 0.227 0.000 1.077 248 M CA 1.811 57.233 55.300 0.203 0.000 1.085 248 M CB -1.432 31.268 32.600 0.166 0.000 1.320 248 M HN 0.702 nan 8.290 nan 0.000 0.404 249 G N -1.435 107.558 108.800 0.322 0.000 3.327 249 G HA2 0.314 4.036 3.960 -0.395 0.000 0.240 249 G HA3 0.314 4.036 3.960 -0.395 0.000 0.240 249 G C -0.431 174.155 174.900 -0.523 0.000 1.222 249 G CA -0.221 44.879 45.100 -0.000 0.000 0.871 249 G HN 0.259 nan 8.290 nan 0.000 0.525 250 F N -0.735 119.235 119.950 0.033 0.000 2.588 250 F HA 0.728 5.027 4.527 -0.381 0.000 0.314 250 F C 0.609 176.439 175.800 0.050 0.000 1.069 250 F CA -0.663 57.346 58.000 0.016 0.000 0.931 250 F CB 1.885 40.849 39.000 -0.060 0.000 1.260 250 F HN 0.329 nan 8.300 nan 0.000 0.465 251 G N 1.254 110.215 108.800 0.269 0.000 2.690 251 G HA2 0.201 3.924 3.960 -0.395 0.000 0.686 251 G HA3 0.201 3.924 3.960 -0.395 0.000 0.686 251 G C -1.971 173.073 174.900 0.241 0.000 1.277 251 G CA -0.872 44.367 45.100 0.232 0.000 0.799 251 G HN 1.090 nan 8.290 nan 0.000 0.613 252 H N 1.105 120.283 119.070 0.179 0.000 3.046 252 H HA 0.449 4.765 4.556 -0.400 0.000 0.363 252 H C 1.268 176.699 175.328 0.172 0.000 1.203 252 H CA -0.822 55.342 56.048 0.193 0.000 1.169 252 H CB 1.506 31.433 29.762 0.276 0.000 1.851 252 H HN 0.457 nan 8.280 nan 0.000 0.546 253 R N 1.958 122.633 120.500 0.293 0.000 2.075 253 R HA -0.033 4.070 4.340 -0.395 0.000 0.232 253 R C 1.595 178.069 176.300 0.290 0.000 1.126 253 R CA 1.433 57.678 56.100 0.242 0.000 0.963 253 R CB -0.242 30.134 30.300 0.126 0.000 0.858 253 R HN 0.354 nan 8.270 nan 0.000 0.435 254 V N -1.080 119.105 119.914 0.451 0.000 3.307 254 V HA 0.038 3.921 4.120 -0.395 0.000 0.253 254 V C 0.218 176.209 176.094 -0.172 0.000 1.149 254 V CA 0.283 62.625 62.300 0.069 0.000 1.112 254 V CB -0.309 31.496 31.823 -0.031 0.000 0.777 254 V HN 0.062 nan 8.190 nan 0.000 0.464 255 Y N 1.195 121.486 120.300 -0.016 0.000 2.518 255 Y HA 0.380 4.718 4.550 -0.355 0.000 0.344 255 Y C 1.384 177.317 175.900 0.054 0.000 0.982 255 Y CA -0.569 57.499 58.100 -0.055 0.000 1.234 255 Y CB 1.074 39.431 38.460 -0.171 0.000 1.114 255 Y HN -0.115 nan 8.280 nan 0.000 0.515 256 K N 0.997 121.464 120.400 0.112 0.000 2.025 256 K HA -0.032 4.051 4.320 -0.395 0.000 0.207 256 K C 0.633 177.308 176.600 0.125 0.000 1.049 256 K CA 1.255 57.611 56.287 0.116 0.000 0.933 256 K CB -0.062 32.474 32.500 0.061 0.000 0.714 256 K HN 0.555 nan 8.250 nan 0.000 0.438 257 T N 1.202 115.798 114.554 0.071 0.000 2.810 257 T HA 0.183 4.296 4.350 -0.395 0.000 0.277 257 T C -0.575 174.095 174.700 -0.049 0.000 0.973 257 T CA -0.627 61.438 62.100 -0.058 0.000 0.949 257 T CB 0.568 69.386 68.868 -0.083 0.000 1.075 257 T HN 0.269 nan 8.240 nan 0.000 0.537 258 K N 1.307 121.509 120.400 -0.330 0.000 2.336 258 K HA 0.142 4.225 4.320 -0.395 0.000 0.262 258 K C -0.132 176.403 176.600 -0.108 0.000 0.992 258 K CA -0.628 55.562 56.287 -0.162 0.000 0.927 258 K CB 0.316 32.662 32.500 -0.258 0.000 0.956 258 K HN 0.382 nan 8.250 nan 0.000 0.495 259 D N 2.281 122.564 120.400 -0.194 0.000 2.383 259 D HA 0.045 4.448 4.640 -0.395 0.000 0.252 259 D C -1.335 174.776 176.300 -0.315 0.000 1.166 259 D CA -2.345 51.316 54.000 -0.567 0.000 0.879 259 D CB 1.181 41.677 40.800 -0.507 0.000 1.164 259 D HN 0.340 nan 8.370 nan 0.000 0.462 260 P HA -0.118 nan 4.420 nan 0.000 0.217 260 P C 1.157 178.399 177.300 -0.097 0.000 1.151 260 P CA 0.861 63.887 63.100 -0.123 0.000 0.828 260 P CB 0.584 32.263 31.700 -0.035 0.000 0.788 261 R N 0.469 120.913 120.500 -0.092 0.000 2.070 261 R HA -0.049 4.053 4.340 -0.395 0.000 0.232 261 R C 2.675 178.964 176.300 -0.019 0.000 1.138 261 R CA 1.656 57.755 56.100 -0.002 0.000 0.936 261 R CB -1.409 28.944 30.300 0.088 0.000 0.839 261 R HN 0.115 nan 8.270 nan 0.000 0.429 262 A N 1.164 123.965 122.820 -0.031 0.000 1.986 262 A HA -0.251 3.832 4.320 -0.395 0.000 0.220 262 A C 2.047 179.544 177.584 -0.145 0.000 1.171 262 A CA 1.782 53.808 52.037 -0.018 0.000 0.640 262 A CB -0.367 18.656 19.000 0.037 0.000 0.811 262 A HN 0.265 nan 8.150 nan 0.000 0.451 263 E N 0.027 120.159 120.200 -0.114 0.000 2.015 263 E HA 0.012 4.125 4.350 -0.395 0.000 0.191 263 E C 2.129 178.642 176.600 -0.144 0.000 0.991 263 E CA 1.495 57.825 56.400 -0.118 0.000 0.802 263 E CB -0.603 29.043 29.700 -0.089 0.000 0.759 263 E HN 0.444 nan 8.360 nan 0.000 0.447 264 A N 0.241 122.995 122.820 -0.111 0.000 2.084 264 A HA -0.158 3.925 4.320 -0.395 0.000 0.221 264 A C 2.201 179.714 177.584 -0.117 0.000 1.161 264 A CA 1.270 53.251 52.037 -0.093 0.000 0.653 264 A CB -0.584 18.378 19.000 -0.062 0.000 0.802 264 A HN 0.314 nan 8.150 nan 0.000 0.457 265 L N -1.122 119.984 121.223 -0.195 0.000 2.071 265 L HA -0.108 3.995 4.340 -0.395 0.000 0.201 265 L C 2.758 179.351 176.870 -0.461 0.000 1.076 265 L CA 1.335 56.007 54.840 -0.279 0.000 0.755 265 L CB -0.480 41.390 42.059 -0.315 0.000 0.915 265 L HN 0.541 nan 8.230 nan 0.000 0.445 266 R N 0.351 120.380 120.500 -0.787 0.000 2.133 266 R HA -0.259 3.844 4.340 -0.395 0.000 0.247 266 R C 1.968 178.177 176.300 -0.153 0.000 1.151 266 R CA 1.877 57.656 56.100 -0.535 0.000 0.971 266 R CB -0.774 29.358 30.300 -0.279 0.000 0.866 266 R HN 0.367 nan 8.270 nan 0.000 0.447 267 Q N 0.225 119.942 119.800 -0.137 0.000 1.993 267 Q HA -0.155 3.948 4.340 -0.395 0.000 0.202 267 Q C 1.955 177.931 176.000 -0.040 0.000 0.984 267 Q CA 1.878 57.643 55.803 -0.063 0.000 0.837 267 Q CB -0.079 28.621 28.738 -0.063 0.000 0.902 267 Q HN 0.249 nan 8.270 nan 0.000 0.423 268 K N 0.420 120.791 120.400 -0.049 0.000 2.160 268 K HA -0.160 3.923 4.320 -0.395 0.000 0.206 268 K C 1.629 178.230 176.600 0.002 0.000 1.047 268 K CA 1.417 57.691 56.287 -0.021 0.000 0.930 268 K CB -0.478 32.013 32.500 -0.015 0.000 0.720 268 K HN 0.292 nan 8.250 nan 0.000 0.450 269 A N 1.009 123.839 122.820 0.016 0.000 1.883 269 A HA -0.215 3.868 4.320 -0.395 0.000 0.217 269 A C 1.932 179.550 177.584 0.057 0.000 1.186 269 A CA 1.913 53.991 52.037 0.068 0.000 0.624 269 A CB -0.571 18.529 19.000 0.166 0.000 0.822 269 A HN 0.516 nan 8.150 nan 0.000 0.444 270 E N -0.519 119.710 120.200 0.049 0.000 2.085 270 E HA -0.261 3.852 4.350 -0.395 0.000 0.194 270 E C 2.030 178.645 176.600 0.026 0.000 0.994 270 E CA 1.259 57.686 56.400 0.044 0.000 0.801 270 E CB -0.302 29.420 29.700 0.036 0.000 0.743 270 E HN 0.818 nan 8.360 nan 0.000 0.453 271 E N 0.878 121.086 120.200 0.013 0.000 2.070 271 E HA -0.177 3.936 4.350 -0.395 0.000 0.197 271 E C 1.712 178.315 176.600 0.005 0.000 1.004 271 E CA 1.799 58.202 56.400 0.004 0.000 0.805 271 E CB 0.158 29.855 29.700 -0.005 0.000 0.744 271 E HN 0.219 nan 8.360 nan 0.000 0.451 272 V N -1.576 118.343 119.914 0.008 0.000 3.110 272 V HA 0.529 4.412 4.120 -0.395 0.000 0.368 272 V C 0.481 176.580 176.094 0.009 0.000 1.332 272 V CA -0.068 62.234 62.300 0.003 0.000 1.287 272 V CB -0.350 31.470 31.823 -0.006 0.000 1.277 272 V HN 0.259 nan 8.190 nan 0.000 0.502 273 A N 0.928 123.760 122.820 0.019 0.000 2.407 273 A HA 0.485 4.567 4.320 -0.395 0.000 0.257 273 A C 1.922 179.514 177.584 0.013 0.000 1.131 273 A CA 0.717 52.770 52.037 0.026 0.000 0.803 273 A CB -1.004 18.018 19.000 0.036 0.000 1.083 273 A HN 1.993 nan 8.150 nan 0.000 0.512 274 G N -0.795 108.013 108.800 0.014 0.000 2.230 274 G HA2 -0.334 3.389 3.960 -0.395 0.000 0.270 274 G HA3 -0.334 3.389 3.960 -0.395 0.000 0.270 274 G C 0.624 175.521 174.900 -0.004 0.000 0.987 274 G CA 1.096 46.199 45.100 0.005 0.000 0.664 274 G HN 0.761 nan 8.290 nan 0.000 0.539 275 N N 0.124 118.820 118.700 -0.007 0.000 2.220 275 N HA 0.110 4.613 4.740 -0.395 0.000 0.195 275 N C -0.354 175.142 175.510 -0.024 0.000 1.123 275 N CA 0.436 53.476 53.050 -0.017 0.000 0.874 275 N CB 0.721 39.195 38.487 -0.021 0.000 0.995 275 N HN 0.507 nan 8.380 nan 0.000 0.498 276 D N 0.750 121.137 120.400 -0.020 0.000 2.319 276 D HA 0.079 4.482 4.640 -0.395 0.000 0.237 276 D C 1.056 177.341 176.300 -0.025 0.000 1.353 276 D CA -0.183 53.800 54.000 -0.029 0.000 0.992 276 D CB 1.313 42.091 40.800 -0.037 0.000 1.368 276 D HN 0.057 nan 8.370 nan 0.000 0.564 277 R N 2.050 122.532 120.500 -0.030 0.000 2.103 277 R HA -0.167 3.936 4.340 -0.395 0.000 0.242 277 R C 0.558 176.834 176.300 -0.040 0.000 1.142 277 R CA 0.959 57.039 56.100 -0.033 0.000 0.960 277 R CB -0.230 30.046 30.300 -0.040 0.000 0.858 277 R HN 0.273 nan 8.270 nan 0.000 0.439 278 D N 0.839 121.209 120.400 -0.049 0.000 2.218 278 D HA -0.057 4.345 4.640 -0.395 0.000 0.204 278 D C 2.028 178.289 176.300 -0.064 0.000 0.976 278 D CA 0.947 54.909 54.000 -0.064 0.000 0.853 278 D CB 0.072 40.831 40.800 -0.069 0.000 0.939 278 D HN 0.292 nan 8.370 nan 0.000 0.481 279 L N 0.488 121.688 121.223 -0.039 0.000 2.189 279 L HA -0.042 4.061 4.340 -0.395 0.000 0.199 279 L C 1.871 178.757 176.870 0.027 0.000 1.074 279 L CA 0.572 55.404 54.840 -0.012 0.000 0.783 279 L CB 0.025 42.088 42.059 0.007 0.000 0.955 279 L HN -0.202 nan 8.230 nan 0.000 0.460 280 D N 0.243 120.660 120.400 0.027 0.000 2.263 280 D HA -0.176 4.227 4.640 -0.395 0.000 0.208 280 D C 1.992 178.332 176.300 0.066 0.000 0.971 280 D CA 1.015 55.047 54.000 0.054 0.000 0.867 280 D CB 0.099 40.918 40.800 0.032 0.000 0.929 280 D HN 0.166 nan 8.370 nan 0.000 0.492 281 L N 1.116 122.355 121.223 0.027 0.000 2.023 281 L HA -0.025 4.077 4.340 -0.395 0.000 0.205 281 L C 2.231 179.154 176.870 0.089 0.000 1.073 281 L CA 1.818 56.676 54.840 0.030 0.000 0.745 281 L CB -0.909 41.134 42.059 -0.027 0.000 0.900 281 L HN -0.040 nan 8.230 nan 0.000 0.435 282 A N 0.100 122.936 122.820 0.027 0.000 1.869 282 A HA -0.273 3.810 4.320 -0.395 0.000 0.218 282 A C 2.317 180.008 177.584 0.178 0.000 1.203 282 A CA 2.466 54.515 52.037 0.020 0.000 0.638 282 A CB -1.294 17.574 19.000 -0.220 0.000 0.831 282 A HN 0.539 nan 8.150 nan 0.000 0.450 283 L N -1.500 119.838 121.223 0.193 0.000 2.011 283 L HA -0.363 3.740 4.340 -0.395 0.000 0.225 283 L C 2.761 179.770 176.870 0.232 0.000 1.084 283 L CA 2.287 57.282 54.840 0.258 0.000 0.791 283 L CB -0.782 41.402 42.059 0.208 0.000 0.898 283 L HN 0.668 nan 8.230 nan 0.000 0.440 284 H N -0.306 118.833 119.070 0.115 0.000 2.253 284 H HA -0.182 4.137 4.556 -0.396 0.000 0.296 284 H C 2.252 177.644 175.328 0.107 0.000 1.067 284 H CA 2.561 58.664 56.048 0.092 0.000 1.245 284 H CB -0.103 29.697 29.762 0.064 0.000 1.364 284 H HN 0.130 nan 8.280 nan 0.000 0.494 285 V N 1.436 121.518 119.914 0.280 0.000 2.277 285 V HA -0.350 3.533 4.120 -0.395 0.000 0.255 285 V C 2.506 178.691 176.094 0.153 0.000 1.074 285 V CA 2.456 64.894 62.300 0.230 0.000 1.058 285 V CB -0.867 31.133 31.823 0.295 0.000 0.656 285 V HN 0.531 nan 8.190 nan 0.000 0.449 286 E N 0.594 120.919 120.200 0.208 0.000 2.002 286 E HA -0.293 3.820 4.350 -0.395 0.000 0.205 286 E C 2.272 178.887 176.600 0.025 0.000 1.020 286 E CA 1.642 58.113 56.400 0.119 0.000 0.856 286 E CB -0.449 29.382 29.700 0.219 0.000 0.788 286 E HN 0.470 nan 8.360 nan 0.000 0.477 287 A N 0.559 123.397 122.820 0.031 0.000 2.009 287 A HA -0.307 3.776 4.320 -0.395 0.000 0.222 287 A C 2.039 179.549 177.584 -0.123 0.000 1.175 287 A CA 2.330 54.343 52.037 -0.040 0.000 0.651 287 A CB -0.799 18.174 19.000 -0.044 0.000 0.815 287 A HN 0.504 nan 8.150 nan 0.000 0.459 288 E N -0.804 119.289 120.200 -0.178 0.000 2.299 288 E HA 0.223 4.336 4.350 -0.395 0.000 0.193 288 E C 1.772 178.282 176.600 -0.150 0.000 0.998 288 E CA 1.037 57.327 56.400 -0.183 0.000 0.851 288 E CB -0.233 29.335 29.700 -0.218 0.000 0.795 288 E HN 0.499 nan 8.360 nan 0.000 0.492 289 A N 0.362 123.072 122.820 -0.183 0.000 1.956 289 A HA 0.119 4.202 4.320 -0.395 0.000 0.212 289 A C 2.145 179.483 177.584 -0.410 0.000 1.188 289 A CA 0.473 52.323 52.037 -0.312 0.000 0.675 289 A CB -0.401 18.344 19.000 -0.424 0.000 0.845 289 A HN 0.396 nan 8.150 nan 0.000 0.455 290 I N 0.317 120.680 120.570 -0.345 0.000 2.493 290 I HA -0.207 3.726 4.170 -0.395 0.000 0.254 290 I C 2.279 178.272 176.117 -0.207 0.000 1.160 290 I CA 1.605 62.728 61.300 -0.295 0.000 1.445 290 I CB -0.031 37.889 38.000 -0.134 0.000 1.086 290 I HN 0.477 nan 8.210 nan 0.000 0.433 291 R N 0.191 120.597 120.500 -0.156 0.000 2.297 291 R HA 0.092 4.194 4.340 -0.395 0.000 0.197 291 R C 1.399 177.645 176.300 -0.091 0.000 0.943 291 R CA 0.660 56.699 56.100 -0.103 0.000 1.038 291 R CB -0.258 29.996 30.300 -0.076 0.000 0.957 291 R HN 0.356 nan 8.270 nan 0.000 0.484 292 L N 0.088 121.230 121.223 -0.135 0.000 2.513 292 L HA 0.206 4.309 4.340 -0.395 0.000 0.222 292 L C 1.718 178.534 176.870 -0.091 0.000 1.096 292 L CA 0.151 54.926 54.840 -0.108 0.000 0.857 292 L CB 0.047 41.989 42.059 -0.196 0.000 1.026 292 L HN 0.202 nan 8.230 nan 0.000 0.469 293 L N -0.418 120.710 121.223 -0.159 0.000 2.131 293 L HA -0.122 3.981 4.340 -0.395 0.000 0.206 293 L C 2.450 179.279 176.870 -0.069 0.000 1.087 293 L CA 0.640 55.397 54.840 -0.137 0.000 0.767 293 L CB -0.237 41.681 42.059 -0.235 0.000 0.917 293 L HN 0.171 nan 8.230 nan 0.000 0.441 294 E N 1.172 121.321 120.200 -0.085 0.000 2.070 294 E HA -0.231 3.882 4.350 -0.395 0.000 0.197 294 E C 2.046 178.640 176.600 -0.010 0.000 1.004 294 E CA 1.684 58.050 56.400 -0.056 0.000 0.805 294 E CB -0.164 29.502 29.700 -0.056 0.000 0.744 294 E HN 0.377 nan 8.360 nan 0.000 0.451 295 I N -0.710 119.877 120.570 0.028 0.000 2.110 295 I HA -0.272 3.660 4.170 -0.395 0.000 0.236 295 I C 1.984 178.150 176.117 0.082 0.000 1.068 295 I CA 1.329 62.671 61.300 0.071 0.000 1.333 295 I CB -0.419 37.672 38.000 0.151 0.000 1.054 295 I HN 0.178 nan 8.210 nan 0.000 0.402 296 Y N 0.853 121.110 120.300 -0.071 0.000 2.263 296 Y HA -0.020 4.294 4.550 -0.394 0.000 0.292 296 Y C 0.957 176.823 175.900 -0.056 0.000 1.130 296 Y CA 0.902 58.964 58.100 -0.063 0.000 1.179 296 Y CB 0.012 38.429 38.460 -0.072 0.000 0.998 296 Y HN -0.019 nan 8.280 nan 0.000 0.532 297 K N 0.549 120.996 120.400 0.079 0.000 2.606 297 K HA 0.342 4.424 4.320 -0.395 0.000 0.196 297 K C -3.000 173.598 176.600 -0.003 0.000 1.048 297 K CA -2.022 54.279 56.287 0.022 0.000 1.017 297 K CB 0.966 33.475 32.500 0.016 0.000 1.413 297 K HN -0.001 nan 8.250 nan 0.000 0.568 298 P HA 0.205 nan 4.420 nan 0.000 0.275 298 P C 0.913 178.210 177.300 -0.005 0.000 1.227 298 P CA 0.446 63.538 63.100 -0.014 0.000 0.781 298 P CB 1.208 32.897 31.700 -0.019 0.000 0.906 299 G N 2.494 111.294 108.800 0.001 0.000 3.922 299 G HA2 -0.215 3.508 3.960 -0.395 0.000 0.208 299 G HA3 -0.215 3.508 3.960 -0.395 0.000 0.208 299 G C -0.189 174.728 174.900 0.028 0.000 1.491 299 G CA -0.575 44.534 45.100 0.016 0.000 1.017 299 G HN 0.668 nan 8.290 nan 0.000 0.603 300 R N 2.211 122.724 120.500 0.022 0.000 2.586 300 R HA 0.173 4.276 4.340 -0.395 0.000 0.346 300 R C -0.289 176.030 176.300 0.031 0.000 1.044 300 R CA 0.276 56.397 56.100 0.035 0.000 1.004 300 R CB -0.612 29.705 30.300 0.028 0.000 0.968 300 R HN 0.583 nan 8.270 nan 0.000 0.438 301 K N 4.216 124.672 120.400 0.093 0.000 2.163 301 K HA 0.072 4.155 4.320 -0.395 0.000 0.267 301 K C -0.085 176.601 176.600 0.144 0.000 1.098 301 K CA 0.327 56.712 56.287 0.164 0.000 1.062 301 K CB 0.056 32.804 32.500 0.413 0.000 1.033 301 K HN 0.436 nan 8.250 nan 0.000 0.396 302 L N 4.274 125.433 121.223 -0.105 0.000 2.280 302 L HA 0.377 4.480 4.340 -0.395 0.000 0.287 302 L C -0.554 176.198 176.870 -0.197 0.000 1.023 302 L CA -0.943 53.887 54.840 -0.016 0.000 0.819 302 L CB 0.148 42.193 42.059 -0.023 0.000 1.212 302 L HN 0.383 nan 8.230 nan 0.000 0.420 303 Y N 0.445 120.849 120.300 0.173 0.000 2.468 303 Y HA 0.255 4.556 4.550 -0.416 0.000 0.342 303 Y C 0.949 176.987 175.900 0.230 0.000 1.021 303 Y CA -0.609 57.604 58.100 0.188 0.000 1.079 303 Y CB 2.057 40.586 38.460 0.116 0.000 1.226 303 Y HN 0.490 nan 8.280 nan 0.000 0.460 304 T N 2.732 117.509 114.554 0.371 0.000 2.923 304 T HA 0.035 4.148 4.350 -0.395 0.000 0.304 304 T C -0.272 174.403 174.700 -0.041 0.000 1.044 304 T CA -0.128 61.909 62.100 -0.106 0.000 1.141 304 T CB -0.563 68.248 68.868 -0.095 0.000 1.023 304 T HN 0.783 nan 8.240 nan 0.000 0.533 305 N N 3.739 122.356 118.700 -0.138 0.000 2.370 305 N HA 0.337 4.839 4.740 -0.395 0.000 0.303 305 N C 1.134 176.719 175.510 0.124 0.000 1.103 305 N CA -0.574 52.518 53.050 0.070 0.000 0.848 305 N CB 1.455 40.039 38.487 0.162 0.000 1.235 305 N HN 0.315 nan 8.380 nan 0.000 0.496 306 V N 1.135 121.147 119.914 0.163 0.000 2.257 306 V HA -0.385 3.498 4.120 -0.395 0.000 0.257 306 V C 1.824 178.084 176.094 0.277 0.000 1.077 306 V CA 2.368 64.810 62.300 0.236 0.000 1.063 306 V CB -0.672 31.306 31.823 0.258 0.000 0.664 306 V HN 0.776 nan 8.190 nan 0.000 0.450 307 E N -0.693 119.642 120.200 0.225 0.000 2.164 307 E HA -0.320 3.793 4.350 -0.395 0.000 0.206 307 E C 1.889 178.571 176.600 0.137 0.000 1.032 307 E CA 2.300 58.800 56.400 0.166 0.000 0.832 307 E CB -0.719 29.029 29.700 0.080 0.000 0.742 307 E HN 0.805 nan 8.360 nan 0.000 0.460 308 F N 0.742 120.668 119.950 -0.039 0.000 2.025 308 F HA -0.302 3.958 4.527 -0.446 0.000 0.297 308 F C 2.317 178.058 175.800 -0.098 0.000 1.132 308 F CA 1.794 59.714 58.000 -0.135 0.000 1.191 308 F CB -0.825 37.982 39.000 -0.321 0.000 0.963 308 F HN -0.013 nan 8.300 nan 0.000 0.481 309 Y N 0.176 120.476 120.300 0.001 0.000 2.333 309 Y HA -0.087 4.503 4.550 0.067 0.000 0.290 309 Y C 2.511 178.292 175.900 -0.197 0.000 1.144 309 Y CA 1.123 59.150 58.100 -0.123 0.000 1.228 309 Y CB -1.083 37.407 38.460 0.051 0.000 0.985 309 Y HN 0.216 nan 8.280 nan 0.000 0.542 310 A N -0.107 122.719 122.820 0.009 0.000 1.972 310 A HA -0.139 3.944 4.320 -0.395 0.000 0.219 310 A C 2.426 179.943 177.584 -0.112 0.000 1.169 310 A CA 1.640 53.547 52.037 -0.217 0.000 0.635 310 A CB -1.067 18.056 19.000 0.205 0.000 0.810 310 A HN 0.394 nan 8.150 nan 0.000 0.446 311 A N -0.269 122.496 122.820 -0.092 0.000 1.930 311 A HA 0.229 4.312 4.320 -0.395 0.000 0.217 311 A C 2.454 179.909 177.584 -0.214 0.000 1.175 311 A CA 1.879 53.844 52.037 -0.120 0.000 0.627 311 A CB -0.834 18.044 19.000 -0.203 0.000 0.815 311 A HN 0.922 nan 8.150 nan 0.000 0.443 312 A N -0.368 122.237 122.820 -0.359 0.000 1.840 312 A HA 0.051 4.134 4.320 -0.395 0.000 0.214 312 A C 2.187 179.644 177.584 -0.212 0.000 1.198 312 A CA 1.640 53.468 52.037 -0.348 0.000 0.608 312 A CB -1.108 17.578 19.000 -0.522 0.000 0.839 312 A HN 0.426 nan 8.150 nan 0.000 0.443 313 V N 0.501 120.299 119.914 -0.193 0.000 2.278 313 V HA -0.379 3.504 4.120 -0.395 0.000 0.251 313 V C 2.725 178.702 176.094 -0.195 0.000 1.062 313 V CA 2.271 64.465 62.300 -0.178 0.000 1.038 313 V CB -0.909 30.773 31.823 -0.234 0.000 0.646 313 V HN 0.506 nan 8.190 nan 0.000 0.447 314 M N -0.375 119.118 119.600 -0.178 0.000 2.065 314 M HA -0.194 4.049 4.480 -0.395 0.000 0.259 314 M C 2.372 178.641 176.300 -0.051 0.000 1.069 314 M CA 1.960 57.209 55.300 -0.085 0.000 1.110 314 M CB -1.328 31.315 32.600 0.072 0.000 1.328 314 M HN 0.329 nan 8.290 nan 0.000 0.405 315 R N 0.369 120.833 120.500 -0.061 0.000 2.133 315 R HA -0.176 3.927 4.340 -0.395 0.000 0.247 315 R C 2.046 178.310 176.300 -0.061 0.000 1.151 315 R CA 1.942 58.008 56.100 -0.057 0.000 0.971 315 R CB -0.230 30.010 30.300 -0.100 0.000 0.866 315 R HN 0.372 nan 8.270 nan 0.000 0.447 316 A N 1.404 124.170 122.820 -0.091 0.000 1.930 316 A HA -0.063 4.020 4.320 -0.395 0.000 0.217 316 A C 1.941 179.480 177.584 -0.074 0.000 1.175 316 A CA 1.312 53.297 52.037 -0.086 0.000 0.627 316 A CB -0.382 18.557 19.000 -0.101 0.000 0.815 316 A HN 0.585 nan 8.150 nan 0.000 0.443 317 I N -4.505 115.998 120.570 -0.112 0.000 3.874 317 I HA 0.228 4.161 4.170 -0.395 0.000 0.331 317 I C -0.896 175.264 176.117 0.072 0.000 1.489 317 I CA -0.124 61.126 61.300 -0.082 0.000 1.187 317 I CB -0.352 37.427 38.000 -0.369 0.000 1.150 317 I HN 0.005 nan 8.210 nan 0.000 0.412 318 D N 0.885 121.336 120.400 0.086 0.000 2.737 318 D HA -0.249 4.154 4.640 -0.395 0.000 0.233 318 D C -0.598 175.881 176.300 0.298 0.000 1.155 318 D CA 1.100 55.183 54.000 0.138 0.000 0.667 318 D CB -1.616 39.241 40.800 0.095 0.000 1.060 318 D HN 0.358 nan 8.370 nan 0.000 0.427 319 F N 1.978 121.920 119.950 -0.013 0.000 2.384 319 F HA 0.168 4.461 4.527 -0.390 0.000 0.359 319 F C 1.002 176.814 175.800 0.021 0.000 1.143 319 F CA -1.867 56.127 58.000 -0.011 0.000 1.216 319 F CB 0.068 39.070 39.000 0.004 0.000 1.512 319 F HN -0.114 nan 8.300 nan 0.000 0.573 320 D N 0.557 121.033 120.400 0.127 0.000 2.370 320 D HA -0.125 4.278 4.640 -0.395 0.000 0.235 320 D C 0.791 177.163 176.300 0.120 0.000 1.228 320 D CA -0.022 54.030 54.000 0.087 0.000 0.884 320 D CB 0.700 41.517 40.800 0.029 0.000 1.201 320 D HN 0.316 nan 8.370 nan 0.000 0.456 321 D N -0.194 120.269 120.400 0.105 0.000 2.172 321 D HA -0.213 4.190 4.640 -0.395 0.000 0.196 321 D C 1.644 178.028 176.300 0.140 0.000 0.999 321 D CA 1.650 55.727 54.000 0.129 0.000 0.856 321 D CB -0.116 40.713 40.800 0.047 0.000 0.934 321 D HN 0.674 nan 8.370 nan 0.000 0.453 322 E N -0.171 120.076 120.200 0.078 0.000 2.130 322 E HA -0.163 3.950 4.350 -0.395 0.000 0.196 322 E C 1.662 178.311 176.600 0.082 0.000 0.998 322 E CA 0.655 57.093 56.400 0.063 0.000 0.806 322 E CB -0.066 29.646 29.700 0.021 0.000 0.738 322 E HN 0.311 nan 8.360 nan 0.000 0.459 323 L N 0.424 121.680 121.223 0.054 0.000 2.599 323 L HA -0.013 4.090 4.340 -0.395 0.000 0.230 323 L C 1.645 178.599 176.870 0.139 0.000 1.141 323 L CA -0.376 54.470 54.840 0.011 0.000 0.877 323 L CB -0.122 41.786 42.059 -0.250 0.000 1.009 323 L HN 0.180 nan 8.230 nan 0.000 0.447 324 F N 1.031 121.047 119.950 0.110 0.000 1.982 324 F HA -0.297 3.988 4.527 -0.404 0.000 0.296 324 F C 2.518 178.436 175.800 0.196 0.000 1.199 324 F CA 2.377 60.481 58.000 0.173 0.000 1.174 324 F CB -0.593 38.469 39.000 0.104 0.000 0.963 324 F HN -0.086 nan 8.300 nan 0.000 0.495 325 T N 1.883 116.789 114.554 0.587 0.000 2.624 325 T HA -0.231 3.882 4.350 -0.395 0.000 0.266 325 T C -0.568 174.298 174.700 0.277 0.000 1.050 325 T CA 2.678 65.014 62.100 0.395 0.000 1.163 325 T CB -1.446 67.572 68.868 0.250 0.000 0.861 325 T HN 0.196 nan 8.240 nan 0.000 0.443 326 P HA -0.125 nan 4.420 nan 0.000 0.211 326 P C 1.763 179.140 177.300 0.130 0.000 1.181 326 P CA 1.597 64.791 63.100 0.157 0.000 0.929 326 P CB -0.389 31.389 31.700 0.129 0.000 0.789 327 T N -1.186 113.456 114.554 0.146 0.000 2.653 327 T HA -0.263 3.849 4.350 -0.395 0.000 0.267 327 T C 1.499 176.221 174.700 0.037 0.000 1.037 327 T CA 1.673 63.843 62.100 0.117 0.000 1.159 327 T CB -1.180 67.866 68.868 0.296 0.000 0.859 327 T HN 0.013 nan 8.240 nan 0.000 0.449 328 F N 1.371 121.267 119.950 -0.091 0.000 2.069 328 F HA -0.184 4.100 4.527 -0.405 0.000 0.298 328 F C 2.719 178.436 175.800 -0.140 0.000 1.113 328 F CA 1.688 59.619 58.000 -0.115 0.000 1.214 328 F CB -0.428 38.564 39.000 -0.013 0.000 0.978 328 F HN 0.075 nan 8.300 nan 0.000 0.474 329 S N 0.450 116.240 115.700 0.149 0.000 2.377 329 S HA -0.333 3.900 4.470 -0.395 0.000 0.224 329 S C 2.257 176.775 174.600 -0.137 0.000 1.042 329 S CA 1.468 59.675 58.200 0.011 0.000 1.086 329 S CB -1.209 62.116 63.200 0.208 0.000 0.995 329 S HN 0.552 nan 8.310 nan 0.000 0.428 330 A N 0.818 123.595 122.820 -0.072 0.000 2.067 330 A HA -0.213 3.870 4.320 -0.395 0.000 0.224 330 A C 2.268 179.793 177.584 -0.099 0.000 1.172 330 A CA 2.282 54.255 52.037 -0.106 0.000 0.662 330 A CB -0.787 18.055 19.000 -0.264 0.000 0.814 330 A HN 0.465 nan 8.150 nan 0.000 0.468 331 S N -1.534 114.056 115.700 -0.184 0.000 2.355 331 S HA 0.002 4.235 4.470 -0.395 0.000 0.216 331 S C 1.953 176.387 174.600 -0.276 0.000 1.037 331 S CA 0.874 59.011 58.200 -0.104 0.000 0.955 331 S CB -0.277 62.777 63.200 -0.243 0.000 0.877 331 S HN 0.572 nan 8.310 nan 0.000 0.488 332 R N 1.663 121.818 120.500 -0.576 0.000 2.303 332 R HA 0.043 4.146 4.340 -0.395 0.000 0.225 332 R C 1.933 177.671 176.300 -0.938 0.000 1.114 332 R CA 0.831 56.449 56.100 -0.803 0.000 1.007 332 R CB -0.790 28.897 30.300 -1.021 0.000 0.861 332 R HN 0.378 nan 8.270 nan 0.000 0.471 333 M N -0.895 118.358 119.600 -0.579 0.000 2.149 333 M HA -0.132 4.110 4.480 -0.395 0.000 0.261 333 M C 1.451 177.760 176.300 0.015 0.000 1.064 333 M CA 1.601 56.834 55.300 -0.112 0.000 1.102 333 M CB -0.201 32.444 32.600 0.076 0.000 1.369 333 M HN 0.015 nan 8.290 nan 0.000 0.408 334 V N 0.102 119.981 119.914 -0.059 0.000 2.229 334 V HA -0.165 3.718 4.120 -0.395 0.000 0.243 334 V C 2.535 178.613 176.094 -0.026 0.000 1.042 334 V CA 2.078 64.358 62.300 -0.033 0.000 1.000 334 V CB -2.006 29.749 31.823 -0.112 0.000 0.637 334 V HN 0.640 nan 8.190 nan 0.000 0.446 335 G N -0.586 108.151 108.800 -0.105 0.000 2.556 335 G HA2 -0.298 3.425 3.960 -0.395 0.000 0.220 335 G HA3 -0.298 3.425 3.960 -0.395 0.000 0.220 335 G C 1.262 176.308 174.900 0.243 0.000 1.156 335 G CA 1.331 46.432 45.100 0.002 0.000 0.766 335 G HN 0.462 nan 8.290 nan 0.000 0.583 336 W N 0.501 121.860 121.300 0.100 0.000 2.322 336 W HA -0.098 4.329 4.660 -0.388 0.000 0.326 336 W C 2.972 179.550 176.519 0.098 0.000 1.224 336 W CA 0.645 58.049 57.345 0.098 0.000 1.257 336 W CB -1.685 27.811 29.460 0.060 0.000 1.174 336 W HN 0.257 nan 8.180 nan 0.000 0.460 337 C N 0.620 120.116 119.300 0.326 0.000 2.349 337 C HA -0.258 3.965 4.460 -0.395 0.000 0.274 337 C C 3.004 178.050 174.990 0.092 0.000 1.178 337 C CA 2.293 61.409 59.018 0.163 0.000 1.769 337 C CB -1.606 26.198 27.740 0.106 0.000 2.047 337 C HN 0.464 nan 8.230 nan 0.000 0.448 338 A N -0.099 122.745 122.820 0.040 0.000 1.894 338 A HA -0.313 3.769 4.320 -0.395 0.000 0.220 338 A C 2.000 179.557 177.584 -0.045 0.000 1.237 338 A CA 2.410 54.407 52.037 -0.068 0.000 0.660 338 A CB -1.257 17.677 19.000 -0.110 0.000 0.835 338 A HN 0.818 nan 8.150 nan 0.000 0.461 339 H N -1.218 117.881 119.070 0.049 0.000 2.387 339 H HA -0.081 4.237 4.556 -0.397 0.000 0.299 339 H C 2.356 177.730 175.328 0.076 0.000 1.090 339 H CA 1.685 57.780 56.048 0.078 0.000 1.332 339 H CB -0.302 29.545 29.762 0.143 0.000 1.386 339 H HN 0.323 nan 8.280 nan 0.000 0.516 340 V N 1.360 121.389 119.914 0.192 0.000 2.223 340 V HA -0.260 3.623 4.120 -0.395 0.000 0.244 340 V C 2.833 178.952 176.094 0.043 0.000 1.045 340 V CA 1.521 63.888 62.300 0.110 0.000 1.000 340 V CB -0.741 31.133 31.823 0.084 0.000 0.635 340 V HN 0.256 nan 8.190 nan 0.000 0.445 341 L N -0.044 121.184 121.223 0.008 0.000 2.151 341 L HA -0.294 3.809 4.340 -0.395 0.000 0.215 341 L C 2.548 179.397 176.870 -0.034 0.000 1.084 341 L CA 2.264 57.081 54.840 -0.038 0.000 0.764 341 L CB -0.512 41.505 42.059 -0.071 0.000 0.891 341 L HN 0.509 nan 8.230 nan 0.000 0.435 342 E N -0.494 119.694 120.200 -0.020 0.000 2.122 342 E HA -0.235 3.878 4.350 -0.395 0.000 0.190 342 E C 2.171 178.794 176.600 0.037 0.000 0.977 342 E CA 0.509 56.902 56.400 -0.012 0.000 0.820 342 E CB 0.111 29.780 29.700 -0.052 0.000 0.770 342 E HN 0.318 nan 8.360 nan 0.000 0.462 343 Q N 0.870 120.717 119.800 0.079 0.000 2.096 343 Q HA -0.131 3.972 4.340 -0.395 0.000 0.204 343 Q C 1.810 177.863 176.000 0.089 0.000 0.982 343 Q CA 2.146 58.025 55.803 0.126 0.000 0.850 343 Q CB -0.452 28.395 28.738 0.181 0.000 0.901 343 Q HN 0.333 nan 8.270 nan 0.000 0.422 344 A N -0.387 122.441 122.820 0.014 0.000 2.067 344 A HA -0.129 3.954 4.320 -0.395 0.000 0.219 344 A C 1.942 179.525 177.584 -0.002 0.000 1.158 344 A CA 1.441 53.416 52.037 -0.103 0.000 0.661 344 A CB -0.542 18.173 19.000 -0.475 0.000 0.801 344 A HN 0.430 nan 8.150 nan 0.000 0.452 345 E N 1.254 121.490 120.200 0.061 0.000 2.058 345 E HA -0.160 3.953 4.350 -0.395 0.000 0.194 345 E C -0.126 176.551 176.600 0.129 0.000 0.997 345 E CA 1.552 58.025 56.400 0.123 0.000 0.801 345 E CB -0.168 29.569 29.700 0.061 0.000 0.746 345 E HN 0.867 nan 8.360 nan 0.000 0.450 346 N N -0.220 118.537 118.700 0.095 0.000 2.609 346 N HA 0.189 4.692 4.740 -0.395 0.000 0.268 346 N C -0.905 174.650 175.510 0.075 0.000 1.106 346 N CA -0.388 52.711 53.050 0.083 0.000 0.823 346 N CB 0.679 39.196 38.487 0.050 0.000 1.263 346 N HN 0.001 nan 8.380 nan 0.000 0.533 347 N N 1.809 120.568 118.700 0.099 0.000 2.267 347 N HA 0.376 4.879 4.740 -0.395 0.000 0.266 347 N C -0.291 175.203 175.510 -0.027 0.000 1.295 347 N CA 0.229 53.320 53.050 0.069 0.000 0.914 347 N CB 0.453 39.001 38.487 0.102 0.000 1.083 347 N HN 0.501 nan 8.380 nan 0.000 0.507 348 M N -0.389 119.151 119.600 -0.101 0.000 3.782 348 M HA 0.355 4.598 4.480 -0.395 0.000 0.341 348 M C -1.573 174.580 176.300 -0.245 0.000 1.544 348 M CA -0.614 54.550 55.300 -0.226 0.000 0.892 348 M CB 1.307 33.645 32.600 -0.437 0.000 2.101 348 M HN 0.400 nan 8.290 nan 0.000 0.498 349 I N 1.186 121.564 120.570 -0.319 0.000 2.576 349 I HA 0.312 4.244 4.170 -0.395 0.000 0.279 349 I C -1.010 174.984 176.117 -0.205 0.000 1.114 349 I CA -0.379 60.809 61.300 -0.187 0.000 1.076 349 I CB 0.981 38.921 38.000 -0.101 0.000 1.212 349 I HN 0.706 nan 8.210 nan 0.000 0.472 350 F N 4.884 124.854 119.950 0.033 0.000 2.667 350 F HA 0.087 4.377 4.527 -0.395 0.000 0.295 350 F C 1.449 177.273 175.800 0.040 0.000 1.185 350 F CA 0.259 58.293 58.000 0.056 0.000 1.479 350 F CB -0.313 38.730 39.000 0.071 0.000 1.116 350 F HN 0.374 nan 8.300 nan 0.000 0.606 351 R N 2.415 122.982 120.500 0.112 0.000 3.588 351 R HA -0.098 4.005 4.340 -0.395 0.000 0.321 351 R C -2.063 174.291 176.300 0.090 0.000 0.664 351 R CA -0.262 55.884 56.100 0.076 0.000 1.038 351 R CB -0.937 29.379 30.300 0.026 0.000 0.907 351 R HN 0.166 nan 8.270 nan 0.000 0.358 352 P HA 0.321 nan 4.420 nan 0.000 0.288 352 P C -0.755 176.575 177.300 0.050 0.000 1.297 352 P CA -0.609 62.549 63.100 0.096 0.000 0.864 352 P CB 1.899 33.674 31.700 0.125 0.000 1.237 353 S N -1.619 114.099 115.700 0.030 0.000 2.709 353 S HA 0.837 5.070 4.470 -0.395 0.000 0.302 353 S C -1.159 173.437 174.600 -0.007 0.000 1.127 353 S CA -0.507 57.698 58.200 0.009 0.000 0.905 353 S CB 1.032 64.233 63.200 0.002 0.000 1.151 353 S HN 0.789 nan 8.310 nan 0.000 0.510 354 A N 0.895 123.709 122.820 -0.009 0.000 2.566 354 A HA 0.709 4.791 4.320 -0.395 0.000 0.292 354 A C -1.481 176.100 177.584 -0.003 0.000 1.112 354 A CA -0.606 51.420 52.037 -0.019 0.000 0.707 354 A CB 1.363 20.361 19.000 -0.004 0.000 1.302 354 A HN 0.697 nan 8.150 nan 0.000 0.409 355 Q N 0.495 120.285 119.800 -0.017 0.000 2.278 355 Q HA 0.327 4.430 4.340 -0.395 0.000 0.257 355 Q C -1.682 174.363 176.000 0.073 0.000 0.928 355 Q CA -0.392 55.417 55.803 0.011 0.000 0.932 355 Q CB 1.472 30.186 28.738 -0.040 0.000 1.221 355 Q HN 0.646 nan 8.270 nan 0.000 0.434 356 Y N 2.974 123.259 120.300 -0.025 0.000 2.336 356 Y HA 0.093 4.406 4.550 -0.395 0.000 0.335 356 Y C 0.678 176.574 175.900 -0.008 0.000 1.046 356 Y CA 0.447 58.538 58.100 -0.015 0.000 1.198 356 Y CB 0.956 39.409 38.460 -0.012 0.000 1.182 356 Y HN 0.605 nan 8.280 nan 0.000 0.502 357 T N 4.441 118.745 114.554 -0.417 0.000 2.671 357 T HA 0.080 4.193 4.350 -0.395 0.000 0.250 357 T C 0.908 175.150 174.700 -0.763 0.000 1.068 357 T CA 1.011 62.856 62.100 -0.424 0.000 1.177 357 T CB -0.920 67.817 68.868 -0.218 0.000 0.876 357 T HN 0.982 nan 8.240 nan 0.000 0.405 358 G N 1.413 109.650 108.800 -0.939 0.000 2.971 358 G HA2 0.262 3.985 3.960 -0.395 0.000 0.227 358 G HA3 0.262 3.985 3.960 -0.395 0.000 0.227 358 G C 0.058 174.622 174.900 -0.561 0.000 1.214 358 G CA -0.032 44.644 45.100 -0.708 0.000 0.854 358 G HN 0.702 nan 8.290 nan 0.000 0.566 359 A N 0.931 123.678 122.820 -0.123 0.000 2.371 359 A HA 0.587 4.670 4.320 -0.395 0.000 0.257 359 A C 0.628 178.307 177.584 0.158 0.000 1.089 359 A CA -0.230 51.806 52.037 -0.002 0.000 0.794 359 A CB 0.278 19.281 19.000 0.006 0.000 1.029 359 A HN 1.420 nan 8.150 nan 0.000 0.488 360 I N 0.487 121.150 120.570 0.155 0.000 2.498 360 I HA 0.705 4.638 4.170 -0.395 0.000 0.301 360 I C -2.040 174.126 176.117 0.081 0.000 0.984 360 I CA -1.947 59.450 61.300 0.162 0.000 1.204 360 I CB 1.498 39.588 38.000 0.151 0.000 1.362 360 I HN 0.499 nan 8.210 nan 0.000 0.471 361 P HA 0.336 nan 4.420 nan 0.000 0.281 361 P C -1.028 176.287 177.300 0.026 0.000 1.249 361 P CA -0.409 62.712 63.100 0.035 0.000 0.810 361 P CB 1.086 32.801 31.700 0.026 0.000 1.008 362 E N 1.059 121.271 120.200 0.019 0.000 2.331 362 E HA 0.017 4.130 4.350 -0.395 0.000 0.272 362 E C 1.005 177.610 176.600 0.009 0.000 1.036 362 E CA -0.563 55.846 56.400 0.014 0.000 0.864 362 E CB 0.946 30.654 29.700 0.012 0.000 1.035 362 E HN 0.415 nan 8.360 nan 0.000 0.408 363 E N 1.290 121.494 120.200 0.007 0.000 2.147 363 E HA -0.149 3.964 4.350 -0.395 0.000 0.199 363 E C 0.942 177.544 176.600 0.003 0.000 1.005 363 E CA 0.612 57.014 56.400 0.004 0.000 0.810 363 E CB -0.299 29.403 29.700 0.003 0.000 0.736 363 E HN 0.374 nan 8.360 nan 0.000 0.460 364 V N 0.000 119.916 119.914 0.004 0.000 2.409 364 V HA 0.000 3.883 4.120 -0.395 0.000 0.244 364 V CA 0.000 62.302 62.300 0.003 0.000 1.235 364 V CB 0.000 31.825 31.823 0.004 0.000 1.184 364 V HN 0.000 nan 8.190 nan 0.000 0.556