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 2dd7_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE HCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPRD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.623 174.700 -0.128 0.000 1.109 2 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 T N 3.459 117.841 114.554 -0.286 0.000 2.934 3 T HA 0.562 4.913 4.350 0.000 0.000 0.328 3 T C -0.352 174.180 174.700 -0.280 0.000 1.068 3 T CA -0.472 61.519 62.100 -0.183 0.000 1.018 3 T CB 0.095 68.888 68.868 -0.125 0.000 1.009 3 T HN 0.299 nan 8.240 nan 0.000 0.471 4 F N 2.333 122.255 119.950 -0.047 0.000 2.375 4 F HA 0.502 5.029 4.527 0.000 0.000 0.333 4 F C 1.046 176.762 175.800 -0.140 0.000 1.104 4 F CA -1.114 56.860 58.000 -0.044 0.000 1.149 4 F CB 0.829 39.918 39.000 0.148 0.000 1.190 4 F HN 0.017 nan 8.300 nan 0.000 0.533 5 K N 2.784 123.225 120.400 0.069 0.000 2.144 5 K HA 0.526 4.846 4.320 0.000 0.000 0.270 5 K C -0.492 176.074 176.600 -0.056 0.000 1.005 5 K CA -0.206 56.063 56.287 -0.030 0.000 0.932 5 K CB 1.441 33.930 32.500 -0.019 0.000 1.021 5 K HN 0.558 nan 8.250 nan 0.000 0.462 6 I N 1.241 121.713 120.570 -0.162 0.000 2.530 6 I HA 0.275 4.445 4.170 0.000 0.000 0.297 6 I C -0.180 175.865 176.117 -0.120 0.000 1.011 6 I CA -0.678 60.459 61.300 -0.273 0.000 1.107 6 I CB 2.078 39.732 38.000 -0.576 0.000 1.285 6 I HN 0.504 nan 8.210 nan 0.000 0.436 7 E N 3.623 123.816 120.200 -0.012 0.000 2.292 7 E HA 0.634 4.984 4.350 0.000 0.000 0.272 7 E C -1.574 175.159 176.600 0.220 0.000 0.881 7 E CA -0.375 56.073 56.400 0.080 0.000 0.754 7 E CB 2.101 31.838 29.700 0.062 0.000 1.201 7 E HN 0.516 nan 8.360 nan 0.000 0.425 8 S N 3.092 118.910 115.700 0.197 0.000 2.550 8 S HA 0.632 5.102 4.470 0.000 0.000 0.270 8 S C -1.776 172.904 174.600 0.133 0.000 1.145 8 S CA -0.813 57.523 58.200 0.227 0.000 0.852 8 S CB 1.327 64.741 63.200 0.356 0.000 1.119 8 S HN 0.527 nan 8.310 nan 0.000 0.465 9 R N 3.249 123.812 120.500 0.105 0.000 2.514 9 R HA 0.654 4.994 4.340 0.000 0.000 0.296 9 R C -1.779 174.584 176.300 0.105 0.000 1.012 9 R CA -0.517 55.642 56.100 0.099 0.000 0.897 9 R CB 0.877 31.226 30.300 0.081 0.000 1.184 9 R HN 0.673 nan 8.270 nan 0.000 0.440 10 I N 4.726 125.356 120.570 0.099 0.000 2.378 10 I HA 0.386 4.556 4.170 0.000 0.000 0.291 10 I C -0.666 175.468 176.117 0.029 0.000 0.992 10 I CA -0.794 60.523 61.300 0.030 0.000 1.154 10 I CB 1.592 39.662 38.000 0.117 0.000 1.315 10 I HN 0.806 nan 8.210 nan 0.000 0.448 11 H N 3.457 122.419 119.070 -0.181 0.000 2.961 11 H HA 0.952 5.508 4.556 0.000 0.000 0.371 11 H C -0.364 174.661 175.328 -0.506 0.000 1.190 11 H CA -0.714 55.126 56.048 -0.348 0.000 1.138 11 H CB 1.946 31.575 29.762 -0.222 0.000 1.816 11 H HN 0.760 nan 8.280 nan 0.000 0.551 12 G N 0.977 109.369 108.800 -0.681 0.000 2.441 12 G HA2 0.288 4.248 3.960 0.000 0.000 0.222 12 G HA3 0.288 4.248 3.960 0.000 0.000 0.222 12 G C -1.816 172.718 174.900 -0.610 0.000 1.254 12 G CA -0.556 44.213 45.100 -0.552 0.000 0.959 12 G HN 1.222 nan 8.290 nan 0.000 0.474 13 N N -1.636 116.925 118.700 -0.232 0.000 2.598 13 N HA 0.653 5.393 4.740 0.000 0.000 0.263 13 N C -1.644 174.065 175.510 0.331 0.000 1.254 13 N CA -0.810 52.306 53.050 0.110 0.000 0.863 13 N CB 2.171 40.700 38.487 0.070 0.000 1.586 13 N HN 0.952 nan 8.380 nan 0.000 0.491 14 L N 1.520 122.969 121.223 0.377 0.000 2.376 14 L HA 0.563 4.903 4.340 0.000 0.000 0.275 14 L C -0.658 176.330 176.870 0.196 0.000 0.987 14 L CA -0.338 54.592 54.840 0.150 0.000 0.828 14 L CB 0.949 42.800 42.059 -0.346 0.000 1.249 14 L HN 0.810 nan 8.230 nan 0.000 0.409 15 N N 3.884 122.720 118.700 0.227 0.000 2.725 15 N HA -0.209 4.531 4.740 0.000 0.000 0.249 15 N C 0.776 176.385 175.510 0.165 0.000 1.103 15 N CA 1.529 54.716 53.050 0.228 0.000 0.707 15 N CB -1.094 37.561 38.487 0.280 0.000 1.043 15 N HN 1.145 nan 8.380 nan 0.000 0.553 16 G N -1.060 107.831 108.800 0.152 0.000 2.234 16 G HA2 -0.341 3.619 3.960 0.000 0.000 0.235 16 G HA3 -0.341 3.619 3.960 0.000 0.000 0.235 16 G C -0.169 174.802 174.900 0.118 0.000 0.997 16 G CA 0.378 45.544 45.100 0.111 0.000 0.623 16 G HN 0.652 nan 8.290 nan 0.000 0.514 17 E N 1.343 121.644 120.200 0.168 0.000 2.146 17 E HA 0.515 4.865 4.350 0.000 0.000 0.282 17 E C 0.385 177.135 176.600 0.250 0.000 0.989 17 E CA -0.684 55.826 56.400 0.184 0.000 0.799 17 E CB 0.436 30.259 29.700 0.206 0.000 1.088 17 E HN 0.348 nan 8.360 nan 0.000 0.397 18 K N 3.320 123.818 120.400 0.162 0.000 2.258 18 K HA 0.280 4.600 4.320 0.000 0.000 0.264 18 K C -0.426 176.307 176.600 0.223 0.000 1.007 18 K CA -0.046 56.304 56.287 0.104 0.000 0.941 18 K CB 0.471 32.981 32.500 0.017 0.000 0.966 18 K HN 0.371 nan 8.250 nan 0.000 0.480 19 F N -1.502 118.506 119.950 0.097 0.000 2.686 19 F HA 0.550 5.077 4.527 0.000 0.000 0.311 19 F C -1.150 174.691 175.800 0.068 0.000 1.128 19 F CA -1.090 56.955 58.000 0.075 0.000 0.946 19 F CB 1.688 40.749 39.000 0.102 0.000 1.336 19 F HN 0.499 nan 8.300 nan 0.000 0.457 20 E N 1.893 122.218 120.200 0.207 0.000 2.335 20 E HA 0.639 4.989 4.350 0.000 0.000 0.280 20 E C -2.463 174.227 176.600 0.150 0.000 0.918 20 E CA -0.706 55.763 56.400 0.116 0.000 0.765 20 E CB 2.406 32.130 29.700 0.040 0.000 1.218 20 E HN 0.756 nan 8.360 nan 0.000 0.425 21 L N 3.214 124.522 121.223 0.143 0.000 2.388 21 L HA 0.668 5.008 4.340 0.000 0.000 0.264 21 L C -0.862 176.055 176.870 0.079 0.000 0.998 21 L CA -0.904 53.995 54.840 0.098 0.000 0.817 21 L CB 2.069 44.187 42.059 0.098 0.000 1.338 21 L HN 0.476 nan 8.230 nan 0.000 0.414 22 V N -1.245 118.703 119.914 0.056 0.000 2.925 22 V HA 1.126 5.246 4.120 0.000 0.000 0.311 22 V C -0.244 175.879 176.094 0.049 0.000 1.104 22 V CA 0.075 62.408 62.300 0.054 0.000 0.954 22 V CB 1.329 33.174 31.823 0.036 0.000 1.022 22 V HN 1.008 nan 8.190 nan 0.000 0.427 23 G N 0.560 109.395 108.800 0.058 0.000 2.360 23 G HA2 0.840 4.800 3.960 0.000 0.000 0.276 23 G HA3 0.840 4.800 3.960 0.000 0.000 0.276 23 G C -0.318 174.615 174.900 0.055 0.000 1.256 23 G CA 0.271 45.400 45.100 0.049 0.000 0.890 23 G HN 2.210 nan 8.290 nan 0.000 0.486 24 G N -2.633 106.189 108.800 0.036 0.000 2.325 24 G HA2 0.864 4.824 3.960 0.000 0.000 0.295 24 G HA3 0.864 4.824 3.960 0.000 0.000 0.295 24 G C -0.054 174.826 174.900 -0.034 0.000 1.274 24 G CA 1.209 46.313 45.100 0.007 0.000 0.857 24 G HN 2.372 nan 8.290 nan 0.000 0.499 25 G N -2.114 106.632 108.800 -0.090 0.000 2.498 25 G HA2 0.737 4.697 3.960 0.000 0.000 0.181 25 G HA3 0.737 4.697 3.960 0.000 0.000 0.181 25 G C -1.025 173.772 174.900 -0.173 0.000 1.169 25 G CA 1.072 46.104 45.100 -0.114 0.000 0.992 25 G HN 2.211 nan 8.290 nan 0.000 0.490 26 V N -2.371 117.406 119.914 -0.229 0.000 3.049 26 V HA 1.024 5.144 4.120 0.000 0.000 0.309 26 V C -0.048 175.757 176.094 -0.483 0.000 1.148 26 V CA 0.094 62.223 62.300 -0.285 0.000 0.990 26 V CB 1.495 33.209 31.823 -0.181 0.000 1.039 26 V HN 2.168 nan 8.190 nan 0.000 0.430 27 G N 1.856 110.249 108.800 -0.679 0.000 2.659 27 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 27 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 27 G C -1.237 173.389 174.900 -0.457 0.000 1.369 27 G CA -0.197 44.209 45.100 -1.157 0.000 0.937 27 G HN 1.291 nan 8.290 nan 0.000 0.485 28 E N -0.800 119.332 120.200 -0.114 0.000 2.442 28 E HA 0.397 4.748 4.350 0.000 0.000 0.271 28 E C -0.738 176.081 176.600 0.366 0.000 1.002 28 E CA -0.983 55.559 56.400 0.236 0.000 0.864 28 E CB 1.453 31.211 29.700 0.097 0.000 1.573 28 E HN 0.428 nan 8.360 nan 0.000 0.456 29 E N 0.092 120.483 120.200 0.319 0.000 2.406 29 E HA 0.156 4.507 4.350 0.000 0.000 0.247 29 E C 0.429 177.181 176.600 0.253 0.000 1.160 29 E CA 1.110 57.690 56.400 0.298 0.000 0.950 29 E CB -0.743 29.099 29.700 0.236 0.000 0.993 29 E HN 0.820 nan 8.360 nan 0.000 0.472 30 G N 4.274 113.242 108.800 0.281 0.000 2.175 30 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 30 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 30 G C 0.163 175.177 174.900 0.189 0.000 0.982 30 G CA 0.298 45.542 45.100 0.241 0.000 0.641 30 G HN 0.638 nan 8.290 nan 0.000 0.527 31 R N -0.580 119.983 120.500 0.104 0.000 2.594 31 R HA 0.632 4.973 4.340 0.000 0.000 0.265 31 R C -1.424 174.766 176.300 -0.184 0.000 1.070 31 R CA -0.632 55.379 56.100 -0.148 0.000 0.909 31 R CB 1.166 31.349 30.300 -0.194 0.000 1.243 31 R HN 0.860 nan 8.270 nan 0.000 0.455 32 L N -0.132 120.932 121.223 -0.265 0.000 2.415 32 L HA 0.726 5.066 4.340 0.000 0.000 0.256 32 L C -1.431 175.297 176.870 -0.236 0.000 1.010 32 L CA -0.568 54.088 54.840 -0.306 0.000 0.826 32 L CB 2.142 44.044 42.059 -0.263 0.000 1.405 32 L HN 0.747 nan 8.230 nan 0.000 0.410 33 E N 1.811 121.884 120.200 -0.213 0.000 2.292 33 E HA 0.792 5.142 4.350 0.000 0.000 0.272 33 E C -1.465 175.076 176.600 -0.098 0.000 0.881 33 E CA -0.843 55.482 56.400 -0.124 0.000 0.754 33 E CB 3.004 32.640 29.700 -0.107 0.000 1.201 33 E HN 0.839 nan 8.360 nan 0.000 0.425 34 I N 0.903 121.457 120.570 -0.026 0.000 2.752 34 I HA 0.375 4.545 4.170 0.000 0.000 0.295 34 I C -1.768 174.373 176.117 0.039 0.000 1.219 34 I CA -0.465 60.837 61.300 0.004 0.000 1.030 34 I CB 2.215 40.249 38.000 0.056 0.000 1.259 34 I HN 0.694 nan 8.210 nan 0.000 0.423 35 E N 7.450 127.670 120.200 0.033 0.000 2.272 35 E HA 0.633 4.983 4.350 0.000 0.000 0.269 35 E C -1.458 175.165 176.600 0.039 0.000 0.877 35 E CA -0.795 55.627 56.400 0.038 0.000 0.755 35 E CB 2.719 32.431 29.700 0.020 0.000 1.192 35 E HN 0.489 nan 8.360 nan 0.000 0.422 36 M N 2.158 121.779 119.600 0.034 0.000 2.550 36 M HA 0.401 4.881 4.480 0.000 0.000 0.292 36 M C -1.176 175.125 176.300 0.002 0.000 1.221 36 M CA -0.912 54.405 55.300 0.028 0.000 0.873 36 M CB 2.805 35.433 32.600 0.046 0.000 1.727 36 M HN 0.337 nan 8.290 nan 0.000 0.459 37 K N -0.040 120.363 120.400 0.006 0.000 2.375 37 K HA 0.722 5.042 4.320 0.000 0.000 0.249 37 K C -0.674 175.924 176.600 -0.003 0.000 0.942 37 K CA -0.777 55.505 56.287 -0.009 0.000 0.806 37 K CB 1.807 34.305 32.500 -0.003 0.000 1.227 37 K HN 0.694 nan 8.250 nan 0.000 0.430 38 T N -0.082 114.460 114.554 -0.020 0.000 2.899 38 T HA 0.237 4.588 4.350 0.000 0.000 0.295 38 T C -0.163 174.542 174.700 0.009 0.000 1.033 38 T CA -0.727 61.372 62.100 -0.002 0.000 1.084 38 T CB 0.706 69.554 68.868 -0.034 0.000 0.979 38 T HN 0.507 nan 8.240 nan 0.000 0.532 39 K N 1.369 121.785 120.400 0.026 0.000 2.123 39 K HA 0.268 4.588 4.320 0.000 0.000 0.259 39 K C 0.065 176.676 176.600 0.017 0.000 0.960 39 K CA -0.678 55.619 56.287 0.018 0.000 0.872 39 K CB 1.292 33.804 32.500 0.019 0.000 1.079 39 K HN 0.787 nan 8.250 nan 0.000 0.440 40 D N 0.109 120.515 120.400 0.009 0.000 2.975 40 D HA -0.243 4.397 4.640 0.000 0.000 0.168 40 D C -0.043 176.260 176.300 0.005 0.000 1.704 40 D CA 1.974 55.978 54.000 0.008 0.000 1.953 40 D CB -0.450 40.358 40.800 0.012 0.000 1.364 40 D HN 0.785 nan 8.370 nan 0.000 0.409 41 K N -0.798 119.605 120.400 0.005 0.000 2.579 41 K HA 0.586 4.907 4.320 0.000 0.000 0.284 41 K C -3.262 173.324 176.600 -0.024 0.000 0.990 41 K CA -1.450 54.834 56.287 -0.004 0.000 0.880 41 K CB 2.815 35.319 32.500 0.007 0.000 1.488 41 K HN -0.177 nan 8.250 nan 0.000 0.425 42 P HA 0.113 nan 4.420 nan 0.000 0.274 42 P C -0.277 176.946 177.300 -0.128 0.000 1.246 42 P CA -0.515 62.536 63.100 -0.083 0.000 0.795 42 P CB 0.638 32.295 31.700 -0.073 0.000 1.006 43 L N 0.860 121.940 121.223 -0.239 0.000 2.426 43 L HA 0.121 4.461 4.340 0.000 0.000 0.271 43 L C 1.712 178.372 176.870 -0.351 0.000 1.169 43 L CA -0.223 54.352 54.840 -0.442 0.000 0.836 43 L CB 0.498 42.090 42.059 -0.779 0.000 1.112 43 L HN 0.460 nan 8.230 nan 0.000 0.465 44 A N 4.024 126.680 122.820 -0.273 0.000 2.251 44 A HA 0.183 4.503 4.320 0.000 0.000 0.209 44 A C 0.150 177.814 177.584 0.133 0.000 1.187 44 A CA 0.232 52.268 52.037 -0.003 0.000 0.823 44 A CB -0.370 18.724 19.000 0.156 0.000 0.846 44 A HN 0.618 nan 8.150 nan 0.000 0.486 45 F N -3.741 116.159 119.950 -0.083 0.000 2.692 45 F HA 0.696 5.223 4.527 0.000 0.000 0.320 45 F C 0.070 175.719 175.800 -0.252 0.000 1.123 45 F CA -1.324 56.556 58.000 -0.199 0.000 0.961 45 F CB 0.619 39.354 39.000 -0.441 0.000 1.383 45 F HN -0.236 nan 8.300 nan 0.000 0.483 46 S N 2.822 118.480 115.700 -0.070 0.000 2.544 46 S HA 0.155 4.625 4.470 0.000 0.000 0.290 46 S C -1.214 173.314 174.600 -0.119 0.000 1.276 46 S CA -0.859 57.294 58.200 -0.079 0.000 1.075 46 S CB 0.329 63.476 63.200 -0.089 0.000 0.849 46 S HN 0.573 nan 8.310 nan 0.000 0.494 47 P HA -0.079 nan 4.420 nan 0.000 0.222 47 P C 0.968 178.085 177.300 -0.305 0.000 1.147 47 P CA 1.030 63.897 63.100 -0.387 0.000 0.790 47 P CB -0.090 31.305 31.700 -0.508 0.000 0.780 48 F N -0.308 119.611 119.950 -0.051 0.000 2.333 48 F HA -0.084 4.444 4.527 0.000 0.000 0.300 48 F C 2.229 178.070 175.800 0.069 0.000 1.083 48 F CA 0.682 58.732 58.000 0.083 0.000 1.395 48 F CB -1.147 37.833 39.000 -0.033 0.000 1.056 48 F HN -0.130 nan 8.300 nan 0.000 0.529 49 L N -0.307 120.957 121.223 0.068 0.000 2.362 49 L HA -0.054 4.286 4.340 0.000 0.000 0.219 49 L C 1.501 178.485 176.870 0.190 0.000 1.134 49 L CA 1.593 56.505 54.840 0.121 0.000 0.807 49 L CB -0.433 41.558 42.059 -0.115 0.000 0.927 49 L HN 0.143 nan 8.230 nan 0.000 0.447 50 L N -2.265 119.029 121.223 0.119 0.000 2.616 50 L HA 0.109 4.449 4.340 0.000 0.000 0.229 50 L C 2.146 179.120 176.870 0.173 0.000 1.110 50 L CA 0.042 54.952 54.840 0.116 0.000 0.884 50 L CB -0.274 41.786 42.059 0.001 0.000 1.115 50 L HN 0.065 nan 8.230 nan 0.000 0.481 51 S N -0.373 115.465 115.700 0.230 0.000 2.365 51 S HA -0.238 4.232 4.470 0.000 0.000 0.225 51 S C 1.700 176.573 174.600 0.456 0.000 1.039 51 S CA 1.523 59.937 58.200 0.357 0.000 1.033 51 S CB -0.413 63.070 63.200 0.471 0.000 0.887 51 S HN 0.568 nan 8.310 nan 0.000 0.447 52 H N -1.200 118.047 119.070 0.295 0.000 2.555 52 H HA 0.084 4.641 4.556 0.000 0.000 0.269 52 H C 1.604 177.129 175.328 0.329 0.000 0.988 52 H CA 0.419 56.636 56.048 0.283 0.000 1.178 52 H CB -0.059 29.873 29.762 0.283 0.000 1.373 52 H HN 0.407 nan 8.280 nan 0.000 0.588 53 C N 0.372 119.928 119.300 0.427 0.000 2.533 53 C HA 0.097 4.557 4.460 0.000 0.000 0.272 53 C C 1.438 176.641 174.990 0.355 0.000 1.371 53 C CA -0.074 59.181 59.018 0.395 0.000 1.758 53 C CB -0.502 27.372 27.740 0.222 0.000 1.972 53 C HN 0.394 nan 8.230 nan 0.000 0.522 59 Y N -0.570 119.563 120.300 -0.277 0.000 2.483 59 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 59 Y C 1.882 177.461 175.900 -0.536 0.000 1.143 59 Y CA 0.833 58.554 58.100 -0.632 0.000 1.289 59 Y CB -0.132 37.456 38.460 -1.453 0.000 0.983 59 Y HN 0.644 nan 8.280 nan 0.000 0.556 60 H N -1.106 117.774 119.070 -0.316 0.000 2.460 60 H HA -0.168 4.388 4.556 0.000 0.000 0.297 60 H C 0.639 175.689 175.328 -0.464 0.000 1.103 60 H CA 1.253 57.055 56.048 -0.410 0.000 1.292 60 H CB -0.767 28.482 29.762 -0.855 0.000 1.376 60 H HN 0.282 nan 8.280 nan 0.000 0.531 61 F N 0.647 120.749 119.950 0.253 0.000 2.949 61 F HA 0.471 4.998 4.527 0.000 0.000 0.291 61 F C 0.811 176.723 175.800 0.186 0.000 1.214 61 F CA -0.464 57.648 58.000 0.186 0.000 1.381 61 F CB 0.007 39.075 39.000 0.115 0.000 1.066 61 F HN 0.110 nan 8.300 nan 0.000 0.520 62 A N 0.227 123.238 122.820 0.318 0.000 2.320 62 A HA 0.695 5.015 4.320 0.000 0.000 0.334 62 A C 0.139 177.926 177.584 0.339 0.000 1.147 62 A CA -0.618 51.571 52.037 0.252 0.000 0.820 62 A CB 0.670 19.736 19.000 0.110 0.000 1.218 62 A HN 0.260 nan 8.150 nan 0.000 0.482 63 S N 0.382 116.228 115.700 0.243 0.000 2.585 63 S HA 0.773 5.243 4.470 0.000 0.000 0.277 63 S C -0.690 174.059 174.600 0.248 0.000 1.241 63 S CA -0.259 58.111 58.200 0.284 0.000 1.041 63 S CB 0.430 63.749 63.200 0.198 0.000 0.987 63 S HN 0.385 nan 8.310 nan 0.000 0.512 64 F N 1.780 121.797 119.950 0.112 0.000 2.523 64 F HA 0.617 5.144 4.527 0.000 0.000 0.329 64 F C -1.848 174.007 175.800 0.092 0.000 1.061 64 F CA -2.072 55.991 58.000 0.105 0.000 0.967 64 F CB 1.135 40.179 39.000 0.073 0.000 1.218 64 F HN 0.458 nan 8.300 nan 0.000 0.480 65 P HA 0.071 nan 4.420 nan 0.000 0.272 65 P C -1.083 176.306 177.300 0.149 0.000 1.230 65 P CA -0.605 62.593 63.100 0.163 0.000 0.788 65 P CB 0.793 32.575 31.700 0.136 0.000 0.949 66 K N 0.627 121.088 120.400 0.101 0.000 2.484 66 K HA 0.212 4.532 4.320 0.000 0.000 0.280 66 K C 1.101 177.740 176.600 0.064 0.000 1.013 66 K CA 1.010 57.342 56.287 0.075 0.000 1.029 66 K CB -0.740 31.792 32.500 0.054 0.000 0.902 66 K HN 0.786 nan 8.250 nan 0.000 0.481 67 G N 2.603 111.434 108.800 0.051 0.000 2.232 67 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 67 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 67 G C -0.108 174.818 174.900 0.043 0.000 0.996 67 G CA 0.204 45.327 45.100 0.038 0.000 0.626 67 G HN 0.650 nan 8.290 nan 0.000 0.509 68 T N 1.512 116.112 114.554 0.078 0.000 2.779 68 T HA 0.549 4.899 4.350 0.000 0.000 0.280 68 T C -0.003 174.688 174.700 -0.015 0.000 0.987 68 T CA -0.333 61.828 62.100 0.103 0.000 0.966 68 T CB 2.189 71.210 68.868 0.255 0.000 0.933 68 T HN 0.480 nan 8.240 nan 0.000 0.442 69 K N 2.854 123.116 120.400 -0.231 0.000 2.237 69 K HA 0.155 4.475 4.320 0.000 0.000 0.270 69 K C 0.460 176.550 176.600 -0.850 0.000 1.015 69 K CA -0.666 55.309 56.287 -0.519 0.000 0.949 69 K CB 0.479 32.426 32.500 -0.920 0.000 0.976 69 K HN 0.478 nan 8.250 nan 0.000 0.472 70 N N 4.762 122.871 118.700 -0.986 0.000 2.416 70 N HA -0.050 4.690 4.740 0.000 0.000 0.271 70 N C 1.103 176.058 175.510 -0.925 0.000 1.245 70 N CA 0.085 52.224 53.050 -1.519 0.000 0.940 70 N CB 0.169 38.245 38.487 -0.686 0.000 1.175 70 N HN 0.648 nan 8.380 nan 0.000 0.483 71 I N 1.653 121.596 120.570 -1.045 0.000 2.493 71 I HA -0.198 3.972 4.170 0.000 0.000 0.254 71 I C 0.794 176.629 176.117 -0.469 0.000 1.160 71 I CA 0.925 61.800 61.300 -0.709 0.000 1.445 71 I CB -0.404 36.995 38.000 -1.002 0.000 1.086 71 I HN 0.326 nan 8.210 nan 0.000 0.433 72 Y N 1.305 121.481 120.300 -0.206 0.000 2.243 72 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 72 Y C 2.500 178.368 175.900 -0.053 0.000 1.124 72 Y CA 0.858 58.827 58.100 -0.219 0.000 1.159 72 Y CB -0.344 37.863 38.460 -0.422 0.000 1.008 72 Y HN 0.060 nan 8.280 nan 0.000 0.527 73 L N -0.742 120.496 121.223 0.024 0.000 2.093 73 L HA -0.226 4.114 4.340 0.000 0.000 0.208 73 L C 2.607 179.453 176.870 -0.039 0.000 1.085 73 L CA 1.362 56.189 54.840 -0.022 0.000 0.755 73 L CB -0.661 41.351 42.059 -0.079 0.000 0.904 73 L HN 0.445 nan 8.230 nan 0.000 0.435 74 H N 0.434 119.419 119.070 -0.141 0.000 2.353 74 H HA -0.176 4.380 4.556 0.000 0.000 0.300 74 H C 2.085 177.394 175.328 -0.032 0.000 1.090 74 H CA 1.587 57.570 56.048 -0.107 0.000 1.327 74 H CB 0.404 30.072 29.762 -0.156 0.000 1.383 74 H HN 0.334 nan 8.280 nan 0.000 0.508 75 A N 1.160 123.964 122.820 -0.027 0.000 1.930 75 A HA -0.028 4.293 4.320 0.000 0.000 0.217 75 A C 2.675 180.228 177.584 -0.052 0.000 1.175 75 A CA 1.424 53.489 52.037 0.047 0.000 0.627 75 A CB -0.945 18.299 19.000 0.407 0.000 0.815 75 A HN 0.575 nan 8.150 nan 0.000 0.443 76 A N -0.979 121.764 122.820 -0.128 0.000 2.024 76 A HA -0.088 4.232 4.320 0.000 0.000 0.220 76 A C 2.132 179.429 177.584 -0.477 0.000 1.164 76 A CA 2.133 53.830 52.037 -0.567 0.000 0.643 76 A CB -1.034 17.499 19.000 -0.778 0.000 0.806 76 A HN 0.410 nan 8.150 nan 0.000 0.451 77 T N 0.181 114.567 114.554 -0.281 0.000 3.085 77 T HA 0.053 4.403 4.350 0.000 0.000 0.263 77 T C 0.102 174.705 174.700 -0.162 0.000 1.127 77 T CA 0.559 62.543 62.100 -0.194 0.000 1.103 77 T CB -0.185 68.590 68.868 -0.154 0.000 0.921 77 T HN 0.431 nan 8.240 nan 0.000 0.510 78 N N -0.340 118.255 118.700 -0.174 0.000 2.572 78 N HA 0.361 5.102 4.740 0.000 0.000 0.287 78 N C 0.766 176.256 175.510 -0.034 0.000 1.136 78 N CA 0.375 53.363 53.050 -0.104 0.000 0.900 78 N CB 1.751 40.154 38.487 -0.141 0.000 1.484 78 N HN 0.194 nan 8.380 nan 0.000 0.526 79 G N 1.529 110.336 108.800 0.011 0.000 2.746 79 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 79 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 79 G C 0.678 175.640 174.900 0.103 0.000 1.172 79 G CA 1.059 46.196 45.100 0.062 0.000 0.736 79 G HN 1.541 nan 8.290 nan 0.000 0.519 80 G N -1.189 107.680 108.800 0.115 0.000 2.632 80 G HA2 0.405 4.365 3.960 0.000 0.000 0.224 80 G HA3 0.405 4.365 3.960 0.000 0.000 0.224 80 G C -0.141 174.900 174.900 0.236 0.000 1.341 80 G CA 0.906 46.122 45.100 0.193 0.000 0.880 80 G HN 2.476 nan 8.290 nan 0.000 0.566 81 Y N -2.660 117.656 120.300 0.026 0.000 2.677 81 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 81 Y C -0.022 175.862 175.900 -0.026 0.000 1.196 81 Y CA -0.225 57.765 58.100 -0.184 0.000 1.059 81 Y CB 0.918 38.910 38.460 -0.779 0.000 1.315 81 Y HN 1.613 nan 8.280 nan 0.000 0.455 82 T N -0.295 114.260 114.554 0.002 0.000 2.916 82 T HA 0.524 4.874 4.350 0.000 0.000 0.292 82 T C -1.501 173.293 174.700 0.157 0.000 1.064 82 T CA -0.878 61.222 62.100 -0.001 0.000 1.011 82 T CB 2.105 70.973 68.868 0.000 0.000 1.152 82 T HN 0.968 nan 8.240 nan 0.000 0.510 83 N N 0.042 118.838 118.700 0.160 0.000 2.249 83 N HA 0.446 5.186 4.740 0.000 0.000 0.296 83 N C -1.578 174.079 175.510 0.244 0.000 1.051 83 N CA -0.575 52.593 53.050 0.197 0.000 0.815 83 N CB 2.013 40.532 38.487 0.053 0.000 1.487 83 N HN 0.698 nan 8.380 nan 0.000 0.475 84 T N 2.586 117.255 114.554 0.192 0.000 2.840 84 T HA 0.344 4.694 4.350 0.000 0.000 0.287 84 T C -0.452 174.346 174.700 0.165 0.000 0.991 84 T CA -0.517 61.673 62.100 0.150 0.000 0.964 84 T CB 1.307 70.225 68.868 0.083 0.000 0.954 84 T HN 0.485 nan 8.240 nan 0.000 0.438 85 R N 2.209 122.821 120.500 0.186 0.000 2.711 85 R HA 0.667 5.007 4.340 0.000 0.000 0.284 85 R C -1.091 175.269 176.300 0.099 0.000 0.968 85 R CA -0.885 55.317 56.100 0.171 0.000 0.924 85 R CB 1.208 31.687 30.300 0.298 0.000 1.162 85 R HN 0.502 nan 8.270 nan 0.000 0.465 86 K N 2.601 123.032 120.400 0.051 0.000 2.541 86 K HA 0.235 4.555 4.320 0.000 0.000 0.250 86 K C -1.453 175.131 176.600 -0.027 0.000 0.950 86 K CA -0.476 55.826 56.287 0.025 0.000 0.805 86 K CB 1.672 34.178 32.500 0.010 0.000 1.166 86 K HN 0.589 nan 8.250 nan 0.000 0.430 87 E N 4.902 125.100 120.200 -0.004 0.000 2.158 87 E HA 0.312 4.662 4.350 0.000 0.000 0.271 87 E C -0.672 175.846 176.600 -0.138 0.000 0.911 87 E CA -0.656 55.682 56.400 -0.104 0.000 0.767 87 E CB 1.851 31.563 29.700 0.019 0.000 1.120 87 E HN 0.468 nan 8.360 nan 0.000 0.405 88 I N 3.971 124.384 120.570 -0.263 0.000 2.359 88 I HA 0.218 4.388 4.170 0.000 0.000 0.284 88 I C -0.672 175.247 176.117 -0.331 0.000 1.018 88 I CA -0.679 60.494 61.300 -0.212 0.000 1.173 88 I CB 0.317 38.225 38.000 -0.152 0.000 1.326 88 I HN 0.426 nan 8.210 nan 0.000 0.462 89 Y N 4.029 124.221 120.300 -0.180 0.000 2.301 89 Y HA 0.014 4.564 4.550 0.000 0.000 0.328 89 Y C 1.746 177.592 175.900 -0.090 0.000 1.242 89 Y CA -0.342 57.650 58.100 -0.180 0.000 1.323 89 Y CB 0.779 39.134 38.460 -0.175 0.000 1.266 89 Y HN 0.590 nan 8.280 nan 0.000 0.527 90 E N -0.341 119.907 120.200 0.079 0.000 2.401 90 E HA -0.190 4.160 4.350 0.000 0.000 0.199 90 E C 0.161 176.863 176.600 0.171 0.000 1.023 90 E CA 1.395 57.864 56.400 0.114 0.000 0.859 90 E CB -0.176 29.607 29.700 0.139 0.000 0.780 90 E HN 0.732 nan 8.360 nan 0.000 0.523 91 D N -0.550 120.010 120.400 0.267 0.000 2.368 91 D HA 0.132 4.773 4.640 0.000 0.000 0.218 91 D C 1.271 177.620 176.300 0.082 0.000 1.112 91 D CA 0.275 54.391 54.000 0.193 0.000 0.834 91 D CB 0.548 41.498 40.800 0.249 0.000 0.953 91 D HN 0.302 nan 8.370 nan 0.000 0.505 92 G N -0.448 108.364 108.800 0.020 0.000 2.213 92 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 92 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 92 G C 0.717 175.457 174.900 -0.266 0.000 0.991 92 G CA -0.113 44.941 45.100 -0.077 0.000 0.629 92 G HN 0.763 nan 8.290 nan 0.000 0.517 93 G N 0.007 108.518 108.800 -0.481 0.000 2.432 93 G HA2 0.499 4.459 3.960 0.000 0.000 0.239 93 G HA3 0.499 4.459 3.960 0.000 0.000 0.239 93 G C -0.132 174.217 174.900 -0.919 0.000 1.291 93 G CA 0.099 44.314 45.100 -1.476 0.000 0.863 93 G HN 0.753 nan 8.290 nan 0.000 0.560 94 I N 1.311 121.353 120.570 -0.879 0.000 2.498 94 I HA 0.285 4.455 4.170 0.000 0.000 0.290 94 I C -0.941 175.072 176.117 -0.174 0.000 1.032 94 I CA -0.800 60.243 61.300 -0.429 0.000 1.073 94 I CB 2.197 39.843 38.000 -0.591 0.000 1.251 94 I HN 0.258 nan 8.210 nan 0.000 0.426 95 L N 6.639 127.929 121.223 0.111 0.000 2.325 95 L HA 0.490 4.830 4.340 0.000 0.000 0.281 95 L C -0.768 176.179 176.870 0.128 0.000 1.004 95 L CA 0.037 54.998 54.840 0.203 0.000 0.823 95 L CB 1.431 43.692 42.059 0.336 0.000 1.236 95 L HN 0.506 nan 8.230 nan 0.000 0.415 96 E N 4.130 124.397 120.200 0.112 0.000 2.158 96 E HA 0.659 5.009 4.350 0.000 0.000 0.271 96 E C -1.369 175.239 176.600 0.014 0.000 0.911 96 E CA -0.720 55.725 56.400 0.076 0.000 0.767 96 E CB 2.404 32.162 29.700 0.098 0.000 1.120 96 E HN 0.363 nan 8.360 nan 0.000 0.405 97 V N 2.767 122.666 119.914 -0.026 0.000 2.638 97 V HA 0.367 4.487 4.120 0.000 0.000 0.306 97 V C -0.769 175.157 176.094 -0.281 0.000 1.052 97 V CA -1.028 61.145 62.300 -0.212 0.000 0.885 97 V CB 1.955 33.634 31.823 -0.240 0.000 0.999 97 V HN 0.592 nan 8.190 nan 0.000 0.424 98 N N 2.633 121.077 118.700 -0.427 0.000 2.372 98 N HA 0.671 5.411 4.740 0.000 0.000 0.285 98 N C -1.561 173.635 175.510 -0.524 0.000 1.008 98 N CA -0.355 52.510 53.050 -0.308 0.000 0.880 98 N CB 1.124 39.497 38.487 -0.189 0.000 1.239 98 N HN 0.454 nan 8.380 nan 0.000 0.484 99 F N 2.155 121.948 119.950 -0.262 0.000 2.427 99 F HA 0.550 5.077 4.527 0.000 0.000 0.346 99 F C 0.605 176.039 175.800 -0.609 0.000 1.120 99 F CA -0.668 57.040 58.000 -0.486 0.000 1.033 99 F CB 1.464 40.183 39.000 -0.468 0.000 1.126 99 F HN 0.173 nan 8.300 nan 0.000 0.462 100 R N 2.423 122.547 120.500 -0.626 0.000 2.750 100 R HA 0.651 4.991 4.340 0.000 0.000 0.281 100 R C -1.765 174.051 176.300 -0.807 0.000 0.972 100 R CA -1.036 54.748 56.100 -0.526 0.000 0.912 100 R CB 2.228 32.369 30.300 -0.265 0.000 1.187 100 R HN 0.557 nan 8.270 nan 0.000 0.464 101 Y N -0.408 119.748 120.300 -0.240 0.000 2.545 101 Y HA 0.493 5.043 4.550 0.000 0.000 0.348 101 Y C 0.158 175.834 175.900 -0.374 0.000 1.002 101 Y CA -0.831 57.060 58.100 -0.348 0.000 1.039 101 Y CB 2.637 40.796 38.460 -0.501 0.000 1.271 101 Y HN 0.567 nan 8.280 nan 0.000 0.467 102 T N -1.723 112.659 114.554 -0.287 0.000 2.907 102 T HA 0.739 5.089 4.350 0.000 0.000 0.292 102 T C -1.537 172.931 174.700 -0.387 0.000 1.043 102 T CA -0.988 60.994 62.100 -0.197 0.000 1.003 102 T CB 1.407 70.242 68.868 -0.054 0.000 1.084 102 T HN 0.414 nan 8.240 nan 0.000 0.483 103 Y N -0.241 120.107 120.300 0.080 0.000 2.462 103 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 103 Y C 0.526 176.478 175.900 0.087 0.000 0.976 103 Y CA -0.999 57.145 58.100 0.075 0.000 1.044 103 Y CB 2.132 40.627 38.460 0.058 0.000 1.230 103 Y HN 0.755 nan 8.280 nan 0.000 0.455 104 E N 0.721 121.066 120.200 0.242 0.000 2.431 104 E HA 0.335 4.685 4.350 0.000 0.000 0.268 104 E C -1.646 175.106 176.600 0.253 0.000 0.953 104 E CA -1.309 55.219 56.400 0.212 0.000 0.810 104 E CB 1.972 31.766 29.700 0.157 0.000 1.369 104 E HN 0.428 nan 8.360 nan 0.000 0.440 105 F N 2.659 122.678 119.950 0.115 0.000 2.578 105 F HA 0.019 4.547 4.527 0.000 0.000 0.381 105 F C 1.220 177.096 175.800 0.128 0.000 1.069 105 F CA 0.572 58.638 58.000 0.110 0.000 1.231 105 F CB -0.283 38.758 39.000 0.069 0.000 1.086 105 F HN 0.599 nan 8.300 nan 0.000 0.564 106 N N 3.352 121.732 118.700 -0.534 0.000 2.681 106 N HA -0.301 4.439 4.740 0.000 0.000 0.250 106 N C -0.691 174.835 175.510 0.028 0.000 1.133 106 N CA 1.017 53.853 53.050 -0.357 0.000 0.732 106 N CB -0.578 37.509 38.487 -0.666 0.000 1.107 106 N HN 0.735 nan 8.380 nan 0.000 0.559 107 K N 0.657 121.133 120.400 0.128 0.000 2.525 107 K HA 0.515 4.835 4.320 0.000 0.000 0.254 107 K C -1.250 175.428 176.600 0.130 0.000 0.934 107 K CA -0.639 55.726 56.287 0.129 0.000 0.802 107 K CB 1.387 33.934 32.500 0.078 0.000 1.295 107 K HN 0.113 nan 8.250 nan 0.000 0.433 108 I N 4.864 125.476 120.570 0.069 0.000 2.406 108 I HA 0.336 4.506 4.170 0.000 0.000 0.290 108 I C -0.824 175.338 176.117 0.074 0.000 0.999 108 I CA -1.101 60.185 61.300 -0.024 0.000 1.124 108 I CB 1.520 39.460 38.000 -0.100 0.000 1.289 108 I HN 0.452 nan 8.210 nan 0.000 0.441 109 I N 5.572 126.165 120.570 0.038 0.000 2.328 109 I HA 0.410 4.581 4.170 0.000 0.000 0.287 109 I C 0.701 176.907 176.117 0.148 0.000 1.012 109 I CA -0.024 61.342 61.300 0.111 0.000 1.195 109 I CB 1.453 39.469 38.000 0.028 0.000 1.350 109 I HN 0.552 nan 8.210 nan 0.000 0.464 110 G N 3.229 112.192 108.800 0.272 0.000 2.356 110 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 110 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 110 G C -1.100 173.740 174.900 -0.100 0.000 1.145 110 G CA -0.260 44.826 45.100 -0.023 0.000 0.850 110 G HN 0.564 nan 8.290 nan 0.000 0.487 111 D N 1.182 121.430 120.400 -0.253 0.000 2.453 111 D HA 0.399 5.039 4.640 0.000 0.000 0.238 111 D C -0.634 175.509 176.300 -0.263 0.000 1.088 111 D CA -0.376 53.539 54.000 -0.140 0.000 0.854 111 D CB 1.557 42.293 40.800 -0.107 0.000 1.076 111 D HN 0.152 nan 8.370 nan 0.000 0.533 112 V N 4.301 124.055 119.914 -0.267 0.000 2.378 112 V HA 0.347 4.467 4.120 0.000 0.000 0.288 112 V C 0.005 175.690 176.094 -0.681 0.000 1.016 112 V CA -0.911 61.090 62.300 -0.498 0.000 0.840 112 V CB 1.310 32.885 31.823 -0.413 0.000 0.994 112 V HN 0.575 nan 8.190 nan 0.000 0.431 113 E N 3.968 123.749 120.200 -0.698 0.000 2.134 113 E HA 0.462 4.812 4.350 0.000 0.000 0.278 113 E C -1.175 175.144 176.600 -0.468 0.000 0.959 113 E CA -0.423 55.526 56.400 -0.753 0.000 0.783 113 E CB 1.434 30.860 29.700 -0.457 0.000 1.095 113 E HN 0.752 nan 8.360 nan 0.000 0.399 114 C N 7.500 126.581 119.300 -0.366 0.000 2.322 114 C HA 0.572 5.032 4.460 0.000 0.000 0.324 114 C C -1.175 173.800 174.990 -0.025 0.000 1.249 114 C CA -0.683 58.261 59.018 -0.124 0.000 1.453 114 C CB -0.224 27.560 27.740 0.072 0.000 2.145 114 C HN 0.652 nan 8.230 nan 0.000 0.466 115 I N 6.054 126.646 120.570 0.035 0.000 2.410 115 I HA 0.480 4.650 4.170 0.000 0.000 0.286 115 I C 0.674 176.914 176.117 0.204 0.000 1.009 115 I CA -0.029 61.337 61.300 0.110 0.000 1.111 115 I CB 0.900 38.956 38.000 0.093 0.000 1.262 115 I HN 0.884 nan 8.210 nan 0.000 0.443 116 G N 5.562 114.494 108.800 0.221 0.000 2.416 116 G HA2 0.720 4.680 3.960 0.000 0.000 0.329 116 G HA3 0.720 4.680 3.960 0.000 0.000 0.329 116 G C -1.040 174.063 174.900 0.339 0.000 1.173 116 G CA -0.261 44.991 45.100 0.255 0.000 0.929 116 G HN 0.815 nan 8.290 nan 0.000 0.475 117 H N -1.663 117.553 119.070 0.244 0.000 3.037 117 H HA 0.612 5.168 4.556 0.000 0.000 0.355 117 H C 0.649 176.008 175.328 0.051 0.000 1.263 117 H CA -0.552 55.594 56.048 0.162 0.000 1.129 117 H CB 1.461 31.273 29.762 0.083 0.000 1.861 117 H HN 1.433 nan 8.280 nan 0.000 0.546 118 G N -0.212 108.683 108.800 0.159 0.000 2.155 118 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 118 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 118 G C -0.419 174.451 174.900 -0.051 0.000 0.983 118 G CA 0.199 45.314 45.100 0.025 0.000 0.676 118 G HN 0.498 nan 8.290 nan 0.000 0.528 119 F N 2.825 122.831 119.950 0.092 0.000 2.472 119 F HA 0.393 4.920 4.527 0.000 0.000 0.364 119 F C -0.681 175.253 175.800 0.223 0.000 1.090 119 F CA -1.736 56.335 58.000 0.120 0.000 1.188 119 F CB 0.908 39.930 39.000 0.035 0.000 1.105 119 F HN -0.051 nan 8.300 nan 0.000 0.536 120 P HA 0.066 nan 4.420 nan 0.000 0.272 120 P C 0.212 177.690 177.300 0.297 0.000 1.230 120 P CA -0.162 63.074 63.100 0.227 0.000 0.788 120 P CB 1.091 32.875 31.700 0.139 0.000 0.949 121 S N 0.544 116.323 115.700 0.132 0.000 2.400 121 S HA -0.152 4.318 4.470 0.000 0.000 0.232 121 S C 1.615 176.297 174.600 0.137 0.000 1.025 121 S CA 1.192 59.411 58.200 0.032 0.000 0.993 121 S CB -0.399 62.767 63.200 -0.057 0.000 0.808 121 S HN 0.543 nan 8.310 nan 0.000 0.478 122 Q N 1.012 120.884 119.800 0.119 0.000 2.444 122 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 122 Q C 0.774 176.812 176.000 0.064 0.000 0.948 122 Q CA -0.039 55.811 55.803 0.078 0.000 0.946 122 Q CB -0.191 28.571 28.738 0.040 0.000 1.027 122 Q HN 0.402 nan 8.270 nan 0.000 0.513 123 S N 1.817 117.599 115.700 0.137 0.000 2.558 123 S HA 0.007 4.477 4.470 0.000 0.000 0.288 123 S C -1.562 172.921 174.600 -0.196 0.000 1.318 123 S CA -1.096 57.084 58.200 -0.033 0.000 1.056 123 S CB 0.780 64.033 63.200 0.088 0.000 0.853 123 S HN -0.038 nan 8.310 nan 0.000 0.505 124 P HA -0.125 nan 4.420 nan 0.000 0.218 124 P C 1.265 178.356 177.300 -0.348 0.000 1.146 124 P CA 1.176 64.030 63.100 -0.409 0.000 0.813 124 P CB -0.220 31.121 31.700 -0.599 0.000 0.778 125 I N -6.211 114.082 120.570 -0.462 0.000 2.756 125 I HA -0.132 4.038 4.170 0.000 0.000 0.262 125 I C 1.444 177.262 176.117 -0.497 0.000 1.225 125 I CA 1.631 62.599 61.300 -0.554 0.000 1.472 125 I CB -0.805 36.660 38.000 -0.891 0.000 1.094 125 I HN -0.142 nan 8.210 nan 0.000 0.454 126 F N 0.987 120.869 119.950 -0.112 0.000 2.694 126 F HA 0.268 4.795 4.527 0.000 0.000 0.292 126 F C 2.232 177.994 175.800 -0.065 0.000 1.121 126 F CA -0.082 57.880 58.000 -0.063 0.000 1.352 126 F CB 0.090 39.066 39.000 -0.040 0.000 1.107 126 F HN -0.204 nan 8.300 nan 0.000 0.597 127 K N -0.081 120.357 120.400 0.063 0.000 2.432 127 K HA -0.099 4.221 4.320 0.000 0.000 0.196 127 K C -0.045 176.542 176.600 -0.022 0.000 1.038 127 K CA 0.627 56.920 56.287 0.011 0.000 0.986 127 K CB -0.002 32.478 32.500 -0.033 0.000 0.782 127 K HN -0.052 nan 8.250 nan 0.000 0.485 128 D N 0.945 121.317 120.400 -0.046 0.000 2.723 128 D HA -0.119 4.521 4.640 0.000 0.000 0.236 128 D C 0.252 176.506 176.300 -0.077 0.000 1.138 128 D CA 1.300 55.269 54.000 -0.052 0.000 0.676 128 D CB -1.048 39.745 40.800 -0.012 0.000 1.069 128 D HN 0.442 nan 8.370 nan 0.000 0.430 129 T N -2.666 111.816 114.554 -0.119 0.000 3.069 129 T HA 0.312 4.662 4.350 0.000 0.000 0.252 129 T C 1.317 175.907 174.700 -0.182 0.000 1.053 129 T CA -0.363 61.661 62.100 -0.127 0.000 0.964 129 T CB 0.278 69.078 68.868 -0.112 0.000 1.005 129 T HN 0.286 nan 8.240 nan 0.000 0.532 130 I N 2.801 123.215 120.570 -0.260 0.000 2.496 130 I HA 0.165 4.336 4.170 0.000 0.000 0.285 130 I C 1.391 177.098 176.117 -0.684 0.000 1.080 130 I CA -0.483 60.576 61.300 -0.401 0.000 1.404 130 I CB 1.688 39.364 38.000 -0.540 0.000 1.403 130 I HN 0.069 nan 8.210 nan 0.000 0.539 131 V N 2.608 122.166 119.914 -0.594 0.000 3.635 131 V HA 0.325 4.445 4.120 0.000 0.000 0.266 131 V C 0.210 175.926 176.094 -0.629 0.000 1.316 131 V CA 0.321 62.256 62.300 -0.608 0.000 1.060 131 V CB -0.514 31.176 31.823 -0.223 0.000 0.820 131 V HN 0.890 nan 8.190 nan 0.000 0.447 132 K N -0.651 119.499 120.400 -0.416 0.000 2.660 132 K HA 0.418 4.739 4.320 0.000 0.000 0.285 132 K C -1.519 175.285 176.600 0.340 0.000 0.997 132 K CA -0.314 56.017 56.287 0.074 0.000 0.861 132 K CB 1.250 33.840 32.500 0.150 0.000 1.469 132 K HN -0.029 nan 8.250 nan 0.000 0.395 133 S N 1.364 117.340 115.700 0.460 0.000 2.452 133 S HA 0.335 4.805 4.470 0.000 0.000 0.284 133 S C -0.026 174.702 174.600 0.214 0.000 1.171 133 S CA -0.719 57.682 58.200 0.334 0.000 1.064 133 S CB 0.373 63.760 63.200 0.310 0.000 0.967 133 S HN 0.550 nan 8.310 nan 0.000 0.484 134 C N 4.627 124.002 119.300 0.124 0.000 2.656 134 C HA 0.370 4.830 4.460 0.000 0.000 0.391 134 C C -1.706 173.314 174.990 0.050 0.000 1.300 134 C CA -1.171 57.902 59.018 0.092 0.000 2.302 134 C CB -0.573 27.191 27.740 0.040 0.000 2.655 134 C HN 0.599 nan 8.230 nan 0.000 0.656 135 P HA 0.318 nan 4.420 nan 0.000 0.272 135 P C -0.364 176.835 177.300 -0.168 0.000 1.230 135 P CA 0.223 63.262 63.100 -0.102 0.000 0.788 135 P CB 0.418 32.057 31.700 -0.102 0.000 0.949 136 T N -2.526 111.844 114.554 -0.307 0.000 2.883 136 T HA 0.648 4.998 4.350 0.000 0.000 0.296 136 T C -1.051 173.438 174.700 -0.351 0.000 1.117 136 T CA -0.763 61.153 62.100 -0.306 0.000 1.006 136 T CB 0.999 69.586 68.868 -0.468 0.000 1.191 136 T HN 0.050 nan 8.240 nan 0.000 0.508 137 V N 1.860 121.657 119.914 -0.195 0.000 2.447 137 V HA 0.468 4.589 4.120 0.000 0.000 0.292 137 V C -0.802 175.289 176.094 -0.004 0.000 1.021 137 V CA -0.721 61.554 62.300 -0.041 0.000 0.850 137 V CB 1.311 33.201 31.823 0.112 0.000 1.005 137 V HN 1.105 nan 8.190 nan 0.000 0.426 138 D N 3.744 124.114 120.400 -0.049 0.000 2.256 138 D HA 0.436 5.076 4.640 0.000 0.000 0.250 138 D C -0.576 175.814 176.300 0.150 0.000 1.093 138 D CA -0.281 53.764 54.000 0.075 0.000 0.882 138 D CB 1.741 42.500 40.800 -0.068 0.000 1.185 138 D HN 0.419 nan 8.370 nan 0.000 0.437 139 L N 4.172 125.489 121.223 0.156 0.000 2.264 139 L HA 0.470 4.810 4.340 0.000 0.000 0.289 139 L C -1.052 175.769 176.870 -0.081 0.000 1.044 139 L CA -0.143 54.683 54.840 -0.024 0.000 0.807 139 L CB 0.780 42.871 42.059 0.053 0.000 1.192 139 L HN 0.481 nan 8.230 nan 0.000 0.425 140 M N 6.732 126.211 119.600 -0.201 0.000 2.227 140 M HA 0.449 4.930 4.480 0.000 0.000 0.335 140 M C -1.217 175.029 176.300 -0.090 0.000 1.053 140 M CA -0.360 54.903 55.300 -0.061 0.000 0.973 140 M CB 1.661 34.291 32.600 0.051 0.000 1.623 140 M HN 0.476 nan 8.290 nan 0.000 0.434 141 L N 5.246 126.460 121.223 -0.016 0.000 2.343 141 L HA 0.516 4.856 4.340 0.000 0.000 0.278 141 L C -2.354 174.541 176.870 0.041 0.000 0.996 141 L CA -2.008 52.815 54.840 -0.028 0.000 0.831 141 L CB 1.770 43.808 42.059 -0.034 0.000 1.232 141 L HN 0.321 nan 8.230 nan 0.000 0.413 142 P HA 0.265 nan 4.420 nan 0.000 0.276 142 P C -0.740 176.577 177.300 0.029 0.000 1.243 142 P CA 0.097 63.242 63.100 0.074 0.000 0.768 142 P CB 0.745 32.490 31.700 0.076 0.000 0.856 143 M N 0.778 120.401 119.600 0.039 0.000 2.761 143 M HA 0.372 4.852 4.480 0.000 0.000 0.305 143 M C 0.501 176.816 176.300 0.026 0.000 1.235 143 M CA -0.949 54.367 55.300 0.027 0.000 0.850 143 M CB 1.869 34.491 32.600 0.037 0.000 1.744 143 M HN 0.232 nan 8.290 nan 0.000 0.480 144 S N -0.159 115.552 115.700 0.019 0.000 2.566 144 S HA 0.375 4.845 4.470 0.000 0.000 0.280 144 S C 1.006 175.626 174.600 0.033 0.000 1.343 144 S CA 0.295 58.506 58.200 0.018 0.000 1.036 144 S CB 0.415 63.623 63.200 0.014 0.000 0.866 144 S HN 1.212 nan 8.310 nan 0.000 0.526 145 G N 1.762 110.581 108.800 0.032 0.000 2.136 145 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 145 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 145 G C 0.174 175.118 174.900 0.072 0.000 0.989 145 G CA -0.016 45.113 45.100 0.048 0.000 0.682 145 G HN 1.460 nan 8.290 nan 0.000 0.522 146 N N -1.249 117.487 118.700 0.060 0.000 2.758 146 N HA -0.155 4.585 4.740 0.000 0.000 0.248 146 N C -0.041 175.585 175.510 0.193 0.000 1.076 146 N CA 0.896 53.995 53.050 0.082 0.000 0.696 146 N CB -0.529 38.028 38.487 0.116 0.000 0.979 146 N HN 0.503 nan 8.380 nan 0.000 0.550 147 I N 0.837 121.500 120.570 0.154 0.000 2.740 147 I HA 0.522 4.692 4.170 0.000 0.000 0.303 147 I C 0.377 176.602 176.117 0.180 0.000 1.044 147 I CA -0.636 60.790 61.300 0.209 0.000 1.064 147 I CB 1.892 39.975 38.000 0.138 0.000 1.249 147 I HN 0.030 nan 8.210 nan 0.000 0.433 148 I N 3.191 123.901 120.570 0.233 0.000 2.466 148 I HA 0.463 4.634 4.170 0.000 0.000 0.289 148 I C -0.048 176.162 176.117 0.155 0.000 1.026 148 I CA -0.688 60.724 61.300 0.186 0.000 1.078 148 I CB 2.111 40.250 38.000 0.231 0.000 1.249 148 I HN 0.624 nan 8.210 nan 0.000 0.429 149 A N 4.761 127.643 122.820 0.104 0.000 2.274 149 A HA 0.638 4.958 4.320 0.000 0.000 0.309 149 A C -0.202 177.425 177.584 0.073 0.000 1.226 149 A CA -0.316 51.770 52.037 0.081 0.000 0.853 149 A CB 1.040 20.070 19.000 0.049 0.000 1.146 149 A HN 0.631 nan 8.150 nan 0.000 0.518 150 S N 2.009 117.761 115.700 0.086 0.000 2.503 150 S HA 0.779 5.249 4.470 0.000 0.000 0.301 150 S C -0.476 174.156 174.600 0.054 0.000 1.087 150 S CA -0.194 58.063 58.200 0.094 0.000 1.042 150 S CB 1.379 64.669 63.200 0.149 0.000 1.043 150 S HN 1.368 nan 8.310 nan 0.000 0.489 151 S N 2.653 118.397 115.700 0.074 0.000 2.536 151 S HA 0.832 5.302 4.470 0.000 0.000 0.271 151 S C -1.944 172.717 174.600 0.100 0.000 1.134 151 S CA -0.592 57.594 58.200 -0.023 0.000 0.897 151 S CB 0.978 64.167 63.200 -0.018 0.000 1.094 151 S HN 1.172 nan 8.310 nan 0.000 0.473 152 Y N 0.045 120.340 120.300 -0.008 0.000 2.687 152 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 152 Y C -0.801 175.069 175.900 -0.050 0.000 1.189 152 Y CA -1.053 57.036 58.100 -0.018 0.000 1.097 152 Y CB 0.332 38.784 38.460 -0.013 0.000 1.342 152 Y HN 0.769 nan 8.280 nan 0.000 0.461 153 A N 2.430 125.326 122.820 0.127 0.000 2.282 153 A HA 0.976 5.297 4.320 0.000 0.000 0.319 153 A C -0.371 177.277 177.584 0.107 0.000 1.121 153 A CA -0.616 51.429 52.037 0.014 0.000 0.836 153 A CB 0.995 19.977 19.000 -0.029 0.000 1.146 153 A HN 1.035 nan 8.150 nan 0.000 0.494 154 R N -0.391 120.098 120.500 -0.017 0.000 2.764 154 R HA 0.842 5.182 4.340 0.000 0.000 0.270 154 R C -1.047 175.156 176.300 -0.162 0.000 1.014 154 R CA -0.402 55.675 56.100 -0.038 0.000 0.904 154 R CB 1.725 32.046 30.300 0.035 0.000 1.236 154 R HN 1.294 nan 8.270 nan 0.000 0.466 155 A N 1.462 124.175 122.820 -0.178 0.000 2.549 155 A HA 0.724 5.044 4.320 0.000 0.000 0.297 155 A C -1.678 175.862 177.584 -0.073 0.000 1.061 155 A CA -0.787 51.189 52.037 -0.102 0.000 0.690 155 A CB 1.307 20.245 19.000 -0.103 0.000 1.287 155 A HN 0.541 nan 8.150 nan 0.000 0.402 156 F N 0.869 120.966 119.950 0.245 0.000 2.450 156 F HA 0.493 5.020 4.527 0.000 0.000 0.332 156 F C 0.754 176.739 175.800 0.309 0.000 1.093 156 F CA -0.231 57.912 58.000 0.238 0.000 1.003 156 F CB 1.938 41.085 39.000 0.246 0.000 1.151 156 F HN 0.677 nan 8.300 nan 0.000 0.474 157 Q N 3.999 124.047 119.800 0.414 0.000 2.243 157 Q HA 0.529 4.869 4.340 0.000 0.000 0.252 157 Q C -1.243 174.781 176.000 0.040 0.000 0.909 157 Q CA -0.517 55.415 55.803 0.215 0.000 0.922 157 Q CB 1.218 30.054 28.738 0.164 0.000 1.215 157 Q HN 0.677 nan 8.270 nan 0.000 0.427 158 L N 2.829 124.013 121.223 -0.064 0.000 2.365 158 L HA 0.347 4.687 4.340 0.000 0.000 0.267 158 L C 1.311 178.109 176.870 -0.120 0.000 1.033 158 L CA -0.784 54.002 54.840 -0.091 0.000 0.802 158 L CB 0.789 42.807 42.059 -0.070 0.000 1.267 158 L HN 0.710 nan 8.230 nan 0.000 0.457 159 K N 0.597 120.931 120.400 -0.110 0.000 2.113 159 K HA -0.190 4.130 4.320 0.000 0.000 0.208 159 K C 1.020 177.568 176.600 -0.086 0.000 1.047 159 K CA 1.869 58.101 56.287 -0.091 0.000 0.928 159 K CB -0.147 32.308 32.500 -0.075 0.000 0.716 159 K HN 0.707 nan 8.250 nan 0.000 0.446 160 D N -1.073 119.272 120.400 -0.092 0.000 2.336 160 D HA 0.009 4.649 4.640 0.000 0.000 0.229 160 D C 1.078 177.305 176.300 -0.121 0.000 1.061 160 D CA 0.827 54.775 54.000 -0.087 0.000 0.875 160 D CB 0.271 41.028 40.800 -0.071 0.000 0.904 160 D HN 0.313 nan 8.370 nan 0.000 0.525 161 G N 0.046 108.743 108.800 -0.170 0.000 2.217 161 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 161 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 161 G C 0.529 175.139 174.900 -0.483 0.000 0.990 161 G CA 0.471 45.418 45.100 -0.256 0.000 0.627 161 G HN 0.809 nan 8.290 nan 0.000 0.522 162 S N -0.235 115.240 115.700 -0.376 0.000 2.661 162 S HA 0.807 5.277 4.470 0.000 0.000 0.265 162 S C -0.037 174.241 174.600 -0.537 0.000 1.225 162 S CA -0.437 57.510 58.200 -0.422 0.000 0.986 162 S CB 1.187 64.310 63.200 -0.129 0.000 1.008 162 S HN 0.515 nan 8.310 nan 0.000 0.565 163 F N -0.503 119.513 119.950 0.110 0.000 2.556 163 F HA 0.538 5.065 4.527 0.000 0.000 0.327 163 F C -0.594 175.363 175.800 0.261 0.000 1.059 163 F CA -1.053 57.046 58.000 0.164 0.000 0.953 163 F CB 1.332 40.406 39.000 0.123 0.000 1.227 163 F HN 0.647 nan 8.300 nan 0.000 0.478 164 Y N 2.083 122.613 120.300 0.384 0.000 2.338 164 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 164 Y C -0.280 175.852 175.900 0.387 0.000 0.965 164 Y CA -1.436 56.873 58.100 0.349 0.000 1.208 164 Y CB 0.792 39.461 38.460 0.349 0.000 1.132 164 Y HN 0.686 nan 8.280 nan 0.000 0.469 165 T N 2.322 116.959 114.554 0.139 0.000 2.952 165 T HA 0.988 5.339 4.350 0.000 0.000 0.286 165 T C -0.560 173.959 174.700 -0.303 0.000 1.024 165 T CA -0.405 61.652 62.100 -0.071 0.000 1.029 165 T CB 1.861 70.716 68.868 -0.021 0.000 1.094 165 T HN 0.998 nan 8.240 nan 0.000 0.515 166 A N 0.903 123.464 122.820 -0.432 0.000 2.587 166 A HA 0.720 5.040 4.320 0.000 0.000 0.293 166 A C -1.104 176.245 177.584 -0.393 0.000 1.087 166 A CA -0.894 50.752 52.037 -0.652 0.000 0.692 166 A CB 1.573 19.714 19.000 -1.432 0.000 1.291 166 A HN 0.743 nan 8.150 nan 0.000 0.407 167 E N 0.629 120.623 120.200 -0.343 0.000 2.166 167 E HA 0.547 4.897 4.350 0.000 0.000 0.275 167 E C -1.116 175.300 176.600 -0.306 0.000 0.941 167 E CA -0.374 55.875 56.400 -0.252 0.000 0.784 167 E CB 1.957 31.554 29.700 -0.173 0.000 1.115 167 E HN 0.391 nan 8.360 nan 0.000 0.399 168 V N 3.154 122.836 119.914 -0.387 0.000 2.680 168 V HA 0.459 4.579 4.120 0.000 0.000 0.309 168 V C -0.023 175.802 176.094 -0.449 0.000 1.052 168 V CA -0.830 61.184 62.300 -0.476 0.000 0.908 168 V CB 2.067 33.416 31.823 -0.791 0.000 1.001 168 V HN 0.449 nan 8.190 nan 0.000 0.431 169 K N 3.109 123.355 120.400 -0.258 0.000 2.422 169 K HA 0.574 4.894 4.320 0.000 0.000 0.251 169 K C -1.293 175.278 176.600 -0.049 0.000 0.933 169 K CA -0.855 55.346 56.287 -0.144 0.000 0.798 169 K CB 2.327 34.782 32.500 -0.075 0.000 1.238 169 K HN 0.644 nan 8.250 nan 0.000 0.428 170 N N 1.936 120.650 118.700 0.023 0.000 2.249 170 N HA 0.174 4.914 4.740 0.000 0.000 0.296 170 N C -1.481 174.103 175.510 0.124 0.000 1.051 170 N CA -0.572 52.551 53.050 0.121 0.000 0.815 170 N CB 2.139 40.760 38.487 0.223 0.000 1.487 170 N HN 0.578 nan 8.380 nan 0.000 0.475 171 N N 3.401 122.181 118.700 0.134 0.000 2.564 171 N HA 0.292 5.032 4.740 0.000 0.000 0.248 171 N C -1.068 174.536 175.510 0.156 0.000 0.986 171 N CA -0.355 52.771 53.050 0.127 0.000 0.921 171 N CB 0.891 39.436 38.487 0.096 0.000 1.136 171 N HN 0.476 nan 8.380 nan 0.000 0.509 172 I N 2.059 122.742 120.570 0.188 0.000 2.301 172 I HA 0.139 4.309 4.170 0.000 0.000 0.292 172 I C -0.064 176.146 176.117 0.156 0.000 1.046 172 I CA -0.529 60.875 61.300 0.173 0.000 1.282 172 I CB 0.866 39.001 38.000 0.225 0.000 1.409 172 I HN 0.329 nan 8.210 nan 0.000 0.484 173 D N 7.527 127.980 120.400 0.090 0.000 2.392 173 D HA 0.320 4.960 4.640 0.000 0.000 0.228 173 D C -0.914 175.430 176.300 0.075 0.000 1.074 173 D CA -0.340 53.737 54.000 0.129 0.000 0.838 173 D CB 0.737 41.601 40.800 0.106 0.000 1.067 173 D HN 0.093 nan 8.370 nan 0.000 0.511 174 F N 2.776 122.811 119.950 0.142 0.000 2.394 174 F HA 0.274 4.801 4.527 0.000 0.000 0.340 174 F C 1.846 177.708 175.800 0.103 0.000 1.105 174 F CA -0.755 57.330 58.000 0.142 0.000 1.124 174 F CB 1.367 40.406 39.000 0.064 0.000 1.145 174 F HN 0.119 nan 8.300 nan 0.000 0.505 175 K N 1.323 121.879 120.400 0.261 0.000 2.148 175 K HA 0.010 4.330 4.320 0.000 0.000 0.204 175 K C 0.078 176.766 176.600 0.146 0.000 1.050 175 K CA 0.963 57.349 56.287 0.165 0.000 0.942 175 K CB -0.087 32.488 32.500 0.124 0.000 0.724 175 K HN 0.612 nan 8.250 nan 0.000 0.446 176 N N -0.059 118.743 118.700 0.170 0.000 2.545 176 N HA 0.316 5.056 4.740 0.000 0.000 0.289 176 N C -2.766 172.795 175.510 0.085 0.000 1.279 176 N CA -1.753 51.359 53.050 0.104 0.000 0.824 176 N CB 0.659 39.187 38.487 0.069 0.000 1.395 176 N HN -0.227 nan 8.380 nan 0.000 0.526 177 P HA 0.092 nan 4.420 nan 0.000 0.265 177 P C -0.124 177.120 177.300 -0.094 0.000 1.187 177 P CA 0.317 63.398 63.100 -0.032 0.000 0.766 177 P CB 0.461 32.143 31.700 -0.029 0.000 0.820 178 I N 2.727 123.143 120.570 -0.258 0.000 2.588 178 I HA 0.007 4.177 4.170 0.000 0.000 0.283 178 I C 1.512 177.489 176.117 -0.233 0.000 1.119 178 I CA -0.249 60.775 61.300 -0.460 0.000 1.419 178 I CB 0.072 37.658 38.000 -0.690 0.000 1.394 178 I HN 0.456 nan 8.210 nan 0.000 0.562 179 H N 6.142 125.025 119.070 -0.311 0.000 3.167 179 H HA -0.107 4.449 4.556 0.000 0.000 0.306 179 H C 0.921 176.127 175.328 -0.204 0.000 0.965 179 H CA 0.313 56.135 56.048 -0.377 0.000 1.408 179 H CB 0.846 30.229 29.762 -0.631 0.000 1.406 179 H HN 0.707 nan 8.280 nan 0.000 0.576 180 E N 2.366 122.248 120.200 -0.530 0.000 2.171 180 E HA -0.246 4.104 4.350 0.000 0.000 0.197 180 E C 1.906 178.454 176.600 -0.087 0.000 0.997 180 E CA 1.754 57.989 56.400 -0.275 0.000 0.810 180 E CB -0.360 29.152 29.700 -0.314 0.000 0.738 180 E HN 0.588 nan 8.360 nan 0.000 0.467 181 S N -0.093 115.652 115.700 0.075 0.000 2.440 181 S HA -0.180 4.290 4.470 0.000 0.000 0.238 181 S C 0.720 175.398 174.600 0.129 0.000 1.010 181 S CA 0.425 58.719 58.200 0.156 0.000 0.972 181 S CB -0.655 62.691 63.200 0.243 0.000 0.774 181 S HN 0.327 nan 8.310 nan 0.000 0.501 182 F N 5.017 124.952 119.950 -0.025 0.000 2.566 182 F HA 0.376 4.904 4.527 0.000 0.000 0.349 182 F C 0.804 176.551 175.800 -0.088 0.000 1.245 182 F CA -1.071 56.891 58.000 -0.064 0.000 1.169 182 F CB -0.477 38.449 39.000 -0.123 0.000 1.470 182 F HN 0.257 nan 8.300 nan 0.000 0.634 183 S N 4.475 120.026 115.700 -0.248 0.000 2.715 183 S HA -0.097 4.373 4.470 0.000 0.000 0.318 183 S C 0.772 175.216 174.600 -0.260 0.000 1.242 183 S CA -0.278 57.787 58.200 -0.225 0.000 1.044 183 S CB 0.496 63.560 63.200 -0.226 0.000 0.760 183 S HN 0.606 nan 8.310 nan 0.000 0.501 184 K N 2.614 122.928 120.400 -0.144 0.000 2.399 184 K HA 0.124 4.444 4.320 0.000 0.000 0.204 184 K C 1.627 178.163 176.600 -0.107 0.000 1.023 184 K CA 0.630 56.852 56.287 -0.109 0.000 1.127 184 K CB 0.030 32.496 32.500 -0.057 0.000 0.856 184 K HN 0.816 nan 8.250 nan 0.000 0.514 185 S N -0.789 114.838 115.700 -0.122 0.000 2.486 185 S HA 0.163 4.633 4.470 0.000 0.000 0.220 185 S C 1.007 175.539 174.600 -0.114 0.000 1.011 185 S CA 0.179 58.320 58.200 -0.098 0.000 0.921 185 S CB 0.359 63.509 63.200 -0.084 0.000 0.785 185 S HN 0.189 nan 8.310 nan 0.000 0.517 186 G N 1.429 110.131 108.800 -0.164 0.000 2.733 186 G HA2 0.675 4.635 3.960 0.000 0.000 0.288 186 G HA3 0.675 4.635 3.960 0.000 0.000 0.288 186 G C -3.351 171.387 174.900 -0.271 0.000 1.373 186 G CA -1.685 43.307 45.100 -0.180 0.000 0.895 186 G HN 0.172 nan 8.290 nan 0.000 0.479 187 P HA 0.493 nan 4.420 nan 0.000 0.281 187 P C -0.771 176.136 177.300 -0.654 0.000 1.264 187 P CA -0.416 62.412 63.100 -0.454 0.000 0.824 187 P CB 2.007 33.428 31.700 -0.465 0.000 1.092 188 M N 0.550 119.713 119.600 -0.728 0.000 2.716 188 M HA 0.496 4.976 4.480 0.000 0.000 0.307 188 M C -0.857 174.890 176.300 -0.922 0.000 1.223 188 M CA -0.731 54.133 55.300 -0.727 0.000 0.871 188 M CB 1.908 34.212 32.600 -0.493 0.000 1.739 188 M HN 0.227 nan 8.290 nan 0.000 0.475 189 F N -0.809 118.820 119.950 -0.534 0.000 2.579 189 F HA 0.596 5.123 4.527 0.000 0.000 0.324 189 F C -0.085 175.421 175.800 -0.490 0.000 1.058 189 F CA -0.677 56.964 58.000 -0.599 0.000 0.944 189 F CB 2.181 40.565 39.000 -1.028 0.000 1.245 189 F HN 0.289 nan 8.300 nan 0.000 0.477 190 T N 0.517 115.043 114.554 -0.045 0.000 2.890 190 T HA 0.162 4.512 4.350 0.000 0.000 0.295 190 T C -1.190 173.587 174.700 0.129 0.000 0.993 190 T CA -0.523 61.584 62.100 0.010 0.000 0.979 190 T CB 0.552 69.328 68.868 -0.153 0.000 0.967 190 T HN 0.532 nan 8.240 nan 0.000 0.441 191 H N 4.140 123.345 119.070 0.224 0.000 2.527 191 H HA 0.486 5.042 4.556 0.000 0.000 0.321 191 H C -0.439 174.897 175.328 0.014 0.000 1.087 191 H CA -0.300 55.824 56.048 0.126 0.000 1.337 191 H CB 0.684 30.502 29.762 0.093 0.000 1.440 191 H HN 0.545 nan 8.280 nan 0.000 0.490 192 R N 4.135 124.362 120.500 -0.456 0.000 2.673 192 R HA 0.439 4.779 4.340 0.000 0.000 0.281 192 R C -0.588 175.559 176.300 -0.256 0.000 0.991 192 R CA -0.981 54.977 56.100 -0.237 0.000 0.896 192 R CB 2.725 32.868 30.300 -0.261 0.000 1.201 192 R HN 0.771 nan 8.270 nan 0.000 0.457 193 R N -0.290 120.211 120.500 0.002 0.000 2.739 193 R HA 0.695 5.035 4.340 0.000 0.000 0.271 193 R C -1.164 175.247 176.300 0.184 0.000 1.010 193 R CA -0.914 55.237 56.100 0.086 0.000 0.897 193 R CB 1.723 32.120 30.300 0.161 0.000 1.236 193 R HN 0.390 nan 8.270 nan 0.000 0.466 194 V N -2.155 117.880 119.914 0.201 0.000 3.078 194 V HA 0.652 4.772 4.120 0.000 0.000 0.311 194 V C -0.988 175.232 176.094 0.210 0.000 1.138 194 V CA -0.964 61.465 62.300 0.215 0.000 1.007 194 V CB 2.221 34.187 31.823 0.238 0.000 1.045 194 V HN 0.943 nan 8.190 nan 0.000 0.432 195 E N 1.281 121.587 120.200 0.177 0.000 2.220 195 E HA 0.537 4.887 4.350 0.000 0.000 0.256 195 E C -1.278 175.358 176.600 0.060 0.000 0.881 195 E CA -0.402 56.080 56.400 0.138 0.000 0.766 195 E CB 2.187 31.981 29.700 0.157 0.000 1.187 195 E HN 0.837 nan 8.360 nan 0.000 0.419 196 E N 1.354 121.563 120.200 0.015 0.000 2.195 196 E HA 0.471 4.821 4.350 0.000 0.000 0.271 196 E C -0.895 175.541 176.600 -0.273 0.000 0.923 196 E CA -0.700 55.551 56.400 -0.248 0.000 0.790 196 E CB 2.081 31.561 29.700 -0.367 0.000 1.155 196 E HN 0.137 nan 8.360 nan 0.000 0.402 197 T N 2.626 116.918 114.554 -0.437 0.000 3.176 197 T HA 0.271 4.621 4.350 0.000 0.000 0.337 197 T C -1.201 173.388 174.700 -0.185 0.000 0.957 197 T CA -0.823 61.154 62.100 -0.205 0.000 1.092 197 T CB 0.034 68.864 68.868 -0.063 0.000 1.018 197 T HN 0.338 nan 8.240 nan 0.000 0.473 198 H N 1.305 120.279 119.070 -0.160 0.000 2.731 198 H HA 0.843 5.399 4.556 0.000 0.000 0.368 198 H C 0.388 175.643 175.328 -0.121 0.000 1.168 198 H CA -0.697 55.220 56.048 -0.219 0.000 1.181 198 H CB 2.057 31.525 29.762 -0.490 0.000 1.743 198 H HN 0.646 nan 8.280 nan 0.000 0.547 199 T N -2.665 111.901 114.554 0.020 0.000 2.804 199 T HA 0.368 4.718 4.350 0.000 0.000 0.290 199 T C 0.565 175.214 174.700 -0.085 0.000 1.099 199 T CA -1.051 61.041 62.100 -0.013 0.000 1.011 199 T CB 1.875 70.735 68.868 -0.012 0.000 1.291 199 T HN 0.416 nan 8.240 nan 0.000 0.523 200 K N 0.028 120.372 120.400 -0.093 0.000 2.487 200 K HA 0.141 4.461 4.320 0.000 0.000 0.192 200 K C 1.205 177.714 176.600 -0.152 0.000 1.027 200 K CA 0.576 56.768 56.287 -0.158 0.000 1.054 200 K CB 0.152 32.568 32.500 -0.141 0.000 0.824 200 K HN 0.606 nan 8.250 nan 0.000 0.510 201 E N -0.302 119.835 120.200 -0.104 0.000 2.414 201 E HA 0.100 4.450 4.350 0.000 0.000 0.208 201 E C -0.115 176.444 176.600 -0.069 0.000 0.820 201 E CA 0.080 56.431 56.400 -0.080 0.000 1.143 201 E CB 0.663 30.333 29.700 -0.050 0.000 1.150 201 E HN 0.126 nan 8.360 nan 0.000 0.540 202 N N 1.314 119.977 118.700 -0.062 0.000 2.410 202 N HA 0.314 5.054 4.740 0.000 0.000 0.287 202 N C -1.395 174.096 175.510 -0.032 0.000 1.044 202 N CA -0.322 52.705 53.050 -0.038 0.000 0.881 202 N CB 2.331 40.811 38.487 -0.012 0.000 1.405 202 N HN -0.102 nan 8.380 nan 0.000 0.490 203 L N 1.606 122.801 121.223 -0.046 0.000 2.325 203 L HA 0.814 5.154 4.340 0.000 0.000 0.278 203 L C 0.116 177.066 176.870 0.133 0.000 1.023 203 L CA -0.618 54.220 54.840 -0.003 0.000 0.811 203 L CB 1.646 43.508 42.059 -0.328 0.000 1.249 203 L HN 0.603 nan 8.230 nan 0.000 0.431 204 A N 4.306 127.294 122.820 0.280 0.000 2.455 204 A HA 0.927 5.247 4.320 0.000 0.000 0.300 204 A C -1.048 176.593 177.584 0.095 0.000 1.040 204 A CA -0.455 51.657 52.037 0.125 0.000 0.697 204 A CB 1.823 20.855 19.000 0.053 0.000 1.265 204 A HN 0.721 nan 8.150 nan 0.000 0.407 205 M N 2.336 121.986 119.600 0.083 0.000 2.534 205 M HA 0.608 5.088 4.480 0.000 0.000 0.280 205 M C -2.206 174.116 176.300 0.036 0.000 1.217 205 M CA -0.494 54.846 55.300 0.067 0.000 0.893 205 M CB 2.117 34.812 32.600 0.158 0.000 1.730 205 M HN 0.489 nan 8.290 nan 0.000 0.483 206 V N 2.377 122.306 119.914 0.024 0.000 2.604 206 V HA 0.598 4.718 4.120 0.000 0.000 0.305 206 V C -0.960 175.098 176.094 -0.060 0.000 1.043 206 V CA -0.511 61.756 62.300 -0.054 0.000 0.888 206 V CB 1.904 33.710 31.823 -0.028 0.000 0.995 206 V HN 0.861 nan 8.190 nan 0.000 0.429 207 E N 2.962 123.050 120.200 -0.187 0.000 2.272 207 E HA 0.579 4.929 4.350 0.000 0.000 0.269 207 E C -2.101 174.323 176.600 -0.295 0.000 0.877 207 E CA -0.613 55.727 56.400 -0.099 0.000 0.755 207 E CB 2.011 31.730 29.700 0.032 0.000 1.192 207 E HN 0.617 nan 8.360 nan 0.000 0.422 208 Y N 1.930 122.285 120.300 0.091 0.000 2.341 208 Y HA 0.340 4.890 4.550 0.000 0.000 0.338 208 Y C -0.233 175.728 175.900 0.102 0.000 0.965 208 Y CA -0.659 57.502 58.100 0.101 0.000 1.108 208 Y CB 2.067 40.585 38.460 0.096 0.000 1.180 208 Y HN 0.373 nan 8.280 nan 0.000 0.458 209 Q N 3.226 123.160 119.800 0.224 0.000 2.337 209 Q HA 0.523 4.863 4.340 0.000 0.000 0.270 209 Q C -1.371 174.721 176.000 0.153 0.000 1.043 209 Q CA -1.039 54.856 55.803 0.152 0.000 0.794 209 Q CB 2.969 31.760 28.738 0.090 0.000 1.281 209 Q HN 0.608 nan 8.270 nan 0.000 0.446 210 Q N 1.584 121.471 119.800 0.145 0.000 2.275 210 Q HA 0.392 4.732 4.340 0.000 0.000 0.266 210 Q C -1.119 174.961 176.000 0.134 0.000 1.002 210 Q CA -0.539 55.338 55.803 0.123 0.000 0.761 210 Q CB 2.690 31.498 28.738 0.118 0.000 1.255 210 Q HN 0.371 nan 8.270 nan 0.000 0.446 211 V N 4.580 124.447 119.914 -0.078 0.000 2.498 211 V HA 0.492 4.612 4.120 0.000 0.000 0.279 211 V C -0.316 175.831 176.094 0.088 0.000 1.048 211 V CA -0.064 62.130 62.300 -0.178 0.000 0.967 211 V CB -0.159 31.174 31.823 -0.816 0.000 0.988 211 V HN 0.629 nan 8.190 nan 0.000 0.473 212 F N 2.884 122.817 119.950 -0.028 0.000 2.643 212 F HA 0.697 5.224 4.527 0.000 0.000 0.314 212 F C 0.006 175.866 175.800 0.099 0.000 1.096 212 F CA -1.018 56.998 58.000 0.028 0.000 0.953 212 F CB 2.058 41.074 39.000 0.027 0.000 1.345 212 F HN 0.390 nan 8.300 nan 0.000 0.468 213 N N 0.433 119.233 118.700 0.167 0.000 2.390 213 N HA 0.235 4.975 4.740 0.000 0.000 0.259 213 N C -1.358 174.248 175.510 0.159 0.000 1.395 213 N CA 0.167 53.262 53.050 0.074 0.000 0.852 213 N CB 0.565 39.026 38.487 -0.044 0.000 1.371 213 N HN 0.863 nan 8.380 nan 0.000 0.491 214 S N -1.241 114.627 115.700 0.280 0.000 2.565 214 S HA 0.782 5.252 4.470 0.000 0.000 0.269 214 S C -0.457 174.270 174.600 0.212 0.000 1.153 214 S CA -0.637 57.676 58.200 0.188 0.000 0.835 214 S CB 1.397 64.664 63.200 0.112 0.000 1.122 214 S HN 0.412 nan 8.310 nan 0.000 0.462 215 A N 2.231 125.112 122.820 0.102 0.000 2.507 215 A HA 0.505 4.825 4.320 0.000 0.000 0.235 215 A C -0.512 177.063 177.584 -0.015 0.000 1.070 215 A CA -0.621 51.439 52.037 0.039 0.000 0.768 215 A CB -0.666 18.336 19.000 0.004 0.000 1.011 215 A HN 0.816 nan 8.150 nan 0.000 0.502 216 P HA -0.074 nan 4.420 nan 0.000 0.219 216 P C 0.448 177.693 177.300 -0.093 0.000 1.150 216 P CA 1.114 64.124 63.100 -0.150 0.000 0.814 216 P CB 0.268 31.839 31.700 -0.215 0.000 0.787 217 R N 0.095 120.555 120.500 -0.068 0.000 2.981 217 R HA 0.313 4.653 4.340 0.000 0.000 0.228 217 R C 0.288 176.570 176.300 -0.031 0.000 1.421 217 R CA -0.794 55.277 56.100 -0.049 0.000 1.073 217 R CB 0.409 30.679 30.300 -0.049 0.000 1.568 217 R HN 0.097 nan 8.270 nan 0.000 0.514 218 D N 0.000 120.385 120.400 -0.025 0.000 6.856 218 D HA 0.000 4.640 4.640 0.000 0.000 0.175 218 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 218 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683