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 2p2k_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNXX XETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 D N 1.209 121.597 120.400 -0.020 0.000 2.390 2 D HA 0.393 5.020 4.640 -0.021 0.000 0.236 2 D C 0.220 176.519 176.300 -0.002 0.000 1.189 2 D CA 1.029 55.013 54.000 -0.028 0.000 0.887 2 D CB 0.499 41.244 40.800 -0.092 0.000 1.198 2 D HN 0.414 nan 8.370 nan 0.000 0.444 3 T N 1.849 116.415 114.554 0.021 0.000 2.767 3 T HA 0.451 4.788 4.350 -0.021 0.000 0.284 3 T C 0.043 174.759 174.700 0.027 0.000 0.973 3 T CA -0.588 61.546 62.100 0.056 0.000 0.996 3 T CB 0.684 69.605 68.868 0.088 0.000 0.927 3 T HN 0.105 nan 8.240 nan 0.000 0.456 4 I N 3.872 124.463 120.570 0.034 0.000 2.418 4 I HA 0.381 4.538 4.170 -0.021 0.000 0.287 4 I C -0.396 175.795 176.117 0.124 0.000 1.008 4 I CA -0.808 60.479 61.300 -0.022 0.000 1.104 4 I CB 1.773 39.522 38.000 -0.418 0.000 1.264 4 I HN 0.318 nan 8.210 nan 0.000 0.438 5 V N 5.656 125.632 119.914 0.102 0.000 2.398 5 V HA 0.829 4.937 4.120 -0.021 0.000 0.286 5 V C 0.231 176.401 176.094 0.127 0.000 1.026 5 V CA -0.364 62.020 62.300 0.140 0.000 0.868 5 V CB 1.603 33.494 31.823 0.115 0.000 0.982 5 V HN 0.900 nan 8.190 nan 0.000 0.443 6 A N 4.421 127.356 122.820 0.191 0.000 2.539 6 A HA 0.877 5.184 4.320 -0.021 0.000 0.296 6 A C -1.315 176.417 177.584 0.246 0.000 1.073 6 A CA -0.562 51.589 52.037 0.189 0.000 0.700 6 A CB 2.152 21.248 19.000 0.160 0.000 1.296 6 A HN 0.559 nan 8.150 nan 0.000 0.405 7 V N 2.365 122.460 119.914 0.301 0.000 2.357 7 V HA 0.405 4.512 4.120 -0.021 0.000 0.284 7 V C -0.145 176.068 176.094 0.198 0.000 1.018 7 V CA -0.336 62.129 62.300 0.274 0.000 0.841 7 V CB 1.163 33.201 31.823 0.358 0.000 0.991 7 V HN 0.981 nan 8.190 nan 0.000 0.437 8 E N 5.364 125.633 120.200 0.115 0.000 2.179 8 E HA 0.642 4.980 4.350 -0.021 0.000 0.275 8 E C -1.432 175.125 176.600 -0.071 0.000 0.945 8 E CA -0.987 55.439 56.400 0.044 0.000 0.792 8 E CB 1.896 31.633 29.700 0.061 0.000 1.125 8 E HN 0.318 nan 8.360 nan 0.000 0.397 9 L N 3.215 124.350 121.223 -0.147 0.000 2.297 9 L HA 0.255 4.582 4.340 -0.021 0.000 0.277 9 L C -0.707 176.147 176.870 -0.027 0.000 1.040 9 L CA -0.296 54.323 54.840 -0.368 0.000 0.867 9 L CB 0.668 42.349 42.059 -0.630 0.000 1.244 9 L HN 0.627 nan 8.230 nan 0.000 0.433 10 D N 1.005 121.383 120.400 -0.038 0.000 2.373 10 D HA 0.175 4.802 4.640 -0.021 0.000 0.227 10 D C 1.153 177.513 176.300 0.100 0.000 1.091 10 D CA -0.065 53.888 54.000 -0.079 0.000 0.840 10 D CB 1.452 41.976 40.800 -0.459 0.000 1.060 10 D HN 0.583 nan 8.370 nan 0.000 0.502 11 T N 1.063 115.754 114.554 0.228 0.000 3.067 11 T HA 0.022 4.359 4.350 -0.021 0.000 0.257 11 T C 0.629 175.449 174.700 0.199 0.000 1.105 11 T CA 0.263 62.485 62.100 0.204 0.000 1.104 11 T CB -0.141 68.844 68.868 0.194 0.000 0.925 11 T HN 0.381 nan 8.240 nan 0.000 0.498 12 Y N 2.505 122.859 120.300 0.090 0.000 2.338 12 Y HA 0.489 5.027 4.550 -0.021 0.000 0.328 12 Y C -3.080 172.900 175.900 0.132 0.000 0.965 12 Y CA -3.052 55.108 58.100 0.100 0.000 1.208 12 Y CB 1.987 40.520 38.460 0.122 0.000 1.132 12 Y HN -0.049 nan 8.280 nan 0.000 0.469 13 P HA 0.180 nan 4.420 nan 0.000 0.275 13 P C -1.345 175.766 177.300 -0.315 0.000 1.276 13 P CA 0.042 62.992 63.100 -0.250 0.000 0.782 13 P CB 0.361 31.904 31.700 -0.261 0.000 0.851 14 N N 1.236 119.915 118.700 -0.034 0.000 3.105 14 N HA 0.071 4.798 4.740 -0.021 0.000 0.256 14 N C 1.207 176.705 175.510 -0.020 0.000 1.174 14 N CA -0.208 52.870 53.050 0.047 0.000 1.030 14 N CB 0.139 38.719 38.487 0.155 0.000 1.305 14 N HN 0.346 nan 8.380 nan 0.000 0.509 15 T N -2.714 111.798 114.554 -0.070 0.000 2.962 15 T HA -0.130 4.208 4.350 -0.021 0.000 0.270 15 T C 1.054 175.722 174.700 -0.052 0.000 1.088 15 T CA 0.926 62.972 62.100 -0.090 0.000 1.127 15 T CB 0.046 68.853 68.868 -0.102 0.000 0.883 15 T HN 0.213 nan 8.240 nan 0.000 0.493 16 D N 1.834 122.224 120.400 -0.018 0.000 2.348 16 D HA 0.042 4.670 4.640 -0.021 0.000 0.216 16 D C 1.389 177.681 176.300 -0.013 0.000 0.970 16 D CA 0.776 54.771 54.000 -0.008 0.000 0.889 16 D CB -0.048 40.760 40.800 0.013 0.000 0.912 16 D HN 0.748 nan 8.370 nan 0.000 0.524 17 I N -4.651 115.909 120.570 -0.017 0.000 3.491 17 I HA 0.472 4.629 4.170 -0.021 0.000 0.332 17 I C 0.924 177.009 176.117 -0.053 0.000 1.565 17 I CA -0.466 60.817 61.300 -0.028 0.000 1.050 17 I CB 0.774 38.766 38.000 -0.013 0.000 1.348 17 I HN -0.113 nan 8.210 nan 0.000 0.506 18 G N 0.418 109.176 108.800 -0.070 0.000 2.143 18 G HA2 -0.244 3.704 3.960 -0.021 0.000 0.249 18 G HA3 -0.244 3.704 3.960 -0.021 0.000 0.249 18 G C -0.203 174.606 174.900 -0.151 0.000 0.981 18 G CA 0.158 45.197 45.100 -0.101 0.000 0.665 18 G HN 0.514 nan 8.290 nan 0.000 0.528 19 D N 1.685 121.995 120.400 -0.150 0.000 2.423 19 D HA 0.377 5.005 4.640 -0.021 0.000 0.238 19 D C -1.233 174.828 176.300 -0.399 0.000 1.142 19 D CA -0.664 53.167 54.000 -0.282 0.000 0.884 19 D CB 0.989 41.711 40.800 -0.130 0.000 1.199 19 D HN 0.256 nan 8.370 nan 0.000 0.438 20 P HA 0.045 nan 4.420 nan 0.000 0.274 20 P C -0.022 176.821 177.300 -0.762 0.000 1.246 20 P CA -0.478 62.175 63.100 -0.746 0.000 0.795 20 P CB 0.600 31.630 31.700 -1.117 0.000 1.006 21 N N 0.728 119.042 118.700 -0.643 0.000 3.259 21 N HA 0.114 4.842 4.740 -0.021 0.000 0.308 21 N C -1.197 174.209 175.510 -0.174 0.000 1.334 21 N CA -0.236 52.618 53.050 -0.327 0.000 1.202 21 N CB -1.333 37.065 38.487 -0.149 0.000 1.485 21 N HN 0.301 nan 8.380 nan 0.000 0.549 22 Y N -3.341 116.957 120.300 -0.003 0.000 2.662 22 Y HA 0.510 5.047 4.550 -0.021 0.000 0.334 22 Y C -3.086 172.934 175.900 0.199 0.000 1.185 22 Y CA -2.695 55.430 58.100 0.042 0.000 1.074 22 Y CB 0.023 38.509 38.460 0.044 0.000 1.330 22 Y HN -0.069 nan 8.280 nan 0.000 0.458 23 P HA 0.159 nan 4.420 nan 0.000 0.266 23 P C -0.878 176.785 177.300 0.605 0.000 1.195 23 P CA 0.801 64.097 63.100 0.327 0.000 0.768 23 P CB 0.226 31.950 31.700 0.039 0.000 0.838 24 H N 1.270 120.661 119.070 0.535 0.000 3.037 24 H HA 0.475 5.018 4.556 -0.021 0.000 0.355 24 H C -0.634 174.912 175.328 0.363 0.000 1.263 24 H CA -1.211 55.134 56.048 0.496 0.000 1.129 24 H CB 0.536 30.511 29.762 0.355 0.000 1.861 24 H HN 0.253 nan 8.280 nan 0.000 0.546 25 I N -0.078 120.623 120.570 0.219 0.000 2.440 25 I HA 0.768 4.926 4.170 -0.021 0.000 0.294 25 I C 0.229 176.438 176.117 0.154 0.000 0.995 25 I CA -0.621 60.674 61.300 -0.009 0.000 1.306 25 I CB 1.668 39.583 38.000 -0.142 0.000 1.407 25 I HN 0.704 nan 8.210 nan 0.000 0.501 26 G N 5.657 114.529 108.800 0.120 0.000 2.620 26 G HA2 0.692 4.639 3.960 -0.021 0.000 0.301 26 G HA3 0.692 4.639 3.960 -0.021 0.000 0.301 26 G C -1.219 173.753 174.900 0.120 0.000 1.347 26 G CA -0.811 44.386 45.100 0.162 0.000 0.971 26 G HN 0.619 nan 8.290 nan 0.000 0.488 27 I N 1.681 122.307 120.570 0.093 0.000 2.304 27 I HA 0.244 4.402 4.170 -0.021 0.000 0.291 27 I C -0.923 175.225 176.117 0.052 0.000 1.018 27 I CA -0.566 60.798 61.300 0.107 0.000 1.260 27 I CB 1.615 39.701 38.000 0.144 0.000 1.390 27 I HN 0.197 nan 8.210 nan 0.000 0.475 28 D N 7.947 128.421 120.400 0.124 0.000 2.381 28 D HA 0.413 5.041 4.640 -0.021 0.000 0.235 28 D C -0.413 175.994 176.300 0.177 0.000 1.068 28 D CA -0.159 53.913 54.000 0.120 0.000 0.832 28 D CB 1.989 42.918 40.800 0.216 0.000 1.101 28 D HN 0.145 nan 8.370 nan 0.000 0.515 29 I N 2.522 123.160 120.570 0.115 0.000 2.405 29 I HA 0.155 4.312 4.170 -0.021 0.000 0.280 29 I C 0.822 177.024 176.117 0.142 0.000 1.027 29 I CA -0.488 60.909 61.300 0.163 0.000 1.161 29 I CB 0.716 38.823 38.000 0.178 0.000 1.300 29 I HN 0.425 nan 8.210 nan 0.000 0.463 30 K N 1.679 122.236 120.400 0.261 0.000 3.274 30 K HA -0.193 4.115 4.320 -0.021 0.000 0.300 30 K C 0.214 176.870 176.600 0.094 0.000 1.230 30 K CA 0.874 57.337 56.287 0.294 0.000 0.884 30 K CB -0.849 31.753 32.500 0.170 0.000 1.242 30 K HN 0.637 nan 8.250 nan 0.000 0.467 31 S N -0.757 114.771 115.700 -0.287 0.000 2.537 31 S HA 0.311 4.769 4.470 -0.021 0.000 0.271 31 S C 0.297 174.145 174.600 -1.254 0.000 1.148 31 S CA -0.309 57.395 58.200 -0.827 0.000 0.868 31 S CB 2.317 65.308 63.200 -0.348 0.000 1.115 31 S HN 0.061 nan 8.310 nan 0.000 0.461 32 V N 3.945 122.967 119.914 -1.487 0.000 2.913 32 V HA 0.150 4.257 4.120 -0.021 0.000 0.260 32 V C 0.811 176.736 176.094 -0.282 0.000 1.098 32 V CA 1.375 63.250 62.300 -0.707 0.000 1.121 32 V CB -0.503 31.125 31.823 -0.325 0.000 0.714 32 V HN 0.705 nan 8.190 nan 0.000 0.487 33 R N 1.476 121.806 120.500 -0.283 0.000 2.220 33 R HA 0.301 4.628 4.340 -0.021 0.000 0.340 33 R C 0.341 176.556 176.300 -0.142 0.000 1.076 33 R CA -0.049 55.957 56.100 -0.158 0.000 0.920 33 R CB 0.607 30.821 30.300 -0.144 0.000 1.062 33 R HN 0.328 nan 8.270 nan 0.000 0.469 34 S N 3.049 118.698 115.700 -0.085 0.000 2.558 34 S HA -0.004 4.454 4.470 -0.021 0.000 0.288 34 S C 1.158 175.664 174.600 -0.158 0.000 1.318 34 S CA -0.415 57.739 58.200 -0.077 0.000 1.056 34 S CB 0.767 63.974 63.200 0.013 0.000 0.853 34 S HN 0.449 nan 8.310 nan 0.000 0.505 35 K N 1.167 121.404 120.400 -0.273 0.000 2.211 35 K HA 0.113 4.421 4.320 -0.021 0.000 0.203 35 K C 0.368 176.720 176.600 -0.413 0.000 1.050 35 K CA 1.157 57.154 56.287 -0.483 0.000 0.945 35 K CB -0.120 31.716 32.500 -1.106 0.000 0.732 35 K HN 0.353 nan 8.250 nan 0.000 0.451 36 K N -0.063 120.173 120.400 -0.273 0.000 2.523 36 K HA 0.266 4.574 4.320 -0.021 0.000 0.257 36 K C -1.269 175.336 176.600 0.009 0.000 0.932 36 K CA -0.403 55.830 56.287 -0.090 0.000 0.812 36 K CB 1.976 34.469 32.500 -0.011 0.000 1.326 36 K HN 0.072 nan 8.250 nan 0.000 0.433 37 T N -0.780 113.810 114.554 0.059 0.000 2.896 37 T HA 0.921 5.258 4.350 -0.021 0.000 0.297 37 T C -1.097 173.710 174.700 0.179 0.000 1.108 37 T CA -0.952 61.234 62.100 0.144 0.000 1.004 37 T CB 1.839 70.771 68.868 0.106 0.000 1.159 37 T HN 0.517 nan 8.240 nan 0.000 0.499 38 A N 1.396 124.360 122.820 0.240 0.000 2.414 38 A HA 0.755 5.062 4.320 -0.021 0.000 0.306 38 A C -0.254 177.535 177.584 0.342 0.000 1.054 38 A CA -1.067 51.108 52.037 0.231 0.000 0.724 38 A CB 1.445 20.539 19.000 0.157 0.000 1.267 38 A HN 1.066 nan 8.150 nan 0.000 0.418 39 K N 1.058 121.587 120.400 0.215 0.000 2.451 39 K HA 0.147 4.454 4.320 -0.021 0.000 0.280 39 K C -1.121 175.642 176.600 0.271 0.000 1.020 39 K CA 0.229 56.563 56.287 0.078 0.000 1.008 39 K CB 0.360 32.519 32.500 -0.570 0.000 0.917 39 K HN 0.635 nan 8.250 nan 0.000 0.478 40 W N 5.683 127.072 121.300 0.149 0.000 2.538 40 W HA 0.245 4.893 4.660 -0.020 0.000 0.322 40 W C -1.056 175.545 176.519 0.137 0.000 1.028 40 W CA -1.350 56.083 57.345 0.148 0.000 1.228 40 W CB 0.597 30.157 29.460 0.167 0.000 1.356 40 W HN 0.631 nan 8.180 nan 0.000 0.452 41 N N 7.201 125.919 118.700 0.031 0.000 2.605 41 N HA 0.022 4.749 4.740 -0.021 0.000 0.258 41 N C 0.199 175.414 175.510 -0.492 0.000 1.156 41 N CA -0.266 52.669 53.050 -0.191 0.000 1.008 41 N CB 0.195 38.658 38.487 -0.039 0.000 1.354 41 N HN 0.366 nan 8.380 nan 0.000 0.509 42 M N 2.859 121.885 119.600 -0.956 0.000 2.246 42 M HA -0.008 4.460 4.480 -0.021 0.000 0.350 42 M C -0.615 175.391 176.300 -0.490 0.000 1.406 42 M CA 0.725 55.434 55.300 -0.986 0.000 1.089 42 M CB 0.382 32.313 32.600 -1.114 0.000 1.782 42 M HN 0.484 nan 8.290 nan 0.000 0.457 43 Q N 4.311 123.762 119.800 -0.582 0.000 2.430 43 Q HA 0.248 4.575 4.340 -0.021 0.000 0.245 43 Q C -0.242 175.566 176.000 -0.319 0.000 1.021 43 Q CA -0.402 55.032 55.803 -0.615 0.000 0.867 43 Q CB 0.733 28.828 28.738 -1.071 0.000 1.210 43 Q HN 0.586 nan 8.270 nan 0.000 0.487 44 N N 1.171 119.767 118.700 -0.174 0.000 2.412 44 N HA -0.053 4.675 4.740 -0.021 0.000 0.258 44 N C 0.823 176.315 175.510 -0.030 0.000 1.236 44 N CA 1.563 54.579 53.050 -0.056 0.000 0.882 44 N CB 0.607 39.067 38.487 -0.044 0.000 1.066 44 N HN 0.940 nan 8.380 nan 0.000 0.465 45 G N 2.175 110.998 108.800 0.039 0.000 2.168 45 G HA2 -0.240 3.708 3.960 -0.021 0.000 0.263 45 G HA3 -0.240 3.708 3.960 -0.021 0.000 0.263 45 G C -0.067 174.860 174.900 0.044 0.000 0.977 45 G CA 0.339 45.467 45.100 0.047 0.000 0.659 45 G HN 0.570 nan 8.290 nan 0.000 0.533 46 K N 0.027 120.451 120.400 0.039 0.000 2.118 46 K HA 0.615 4.923 4.320 -0.021 0.000 0.254 46 K C 0.270 176.981 176.600 0.185 0.000 0.961 46 K CA -0.818 55.510 56.287 0.068 0.000 0.876 46 K CB 2.177 34.640 32.500 -0.061 0.000 1.077 46 K HN 0.056 nan 8.250 nan 0.000 0.440 47 V N 2.042 122.029 119.914 0.121 0.000 2.405 47 V HA 0.220 4.328 4.120 -0.021 0.000 0.264 47 V C 0.833 176.815 176.094 -0.186 0.000 1.048 47 V CA -0.377 61.899 62.300 -0.039 0.000 0.966 47 V CB 0.681 32.490 31.823 -0.023 0.000 1.015 47 V HN 0.830 nan 8.190 nan 0.000 0.477 48 G N 3.562 111.863 108.800 -0.832 0.000 2.437 48 G HA2 0.600 4.547 3.960 -0.021 0.000 0.319 48 G HA3 0.600 4.547 3.960 -0.021 0.000 0.319 48 G C -0.423 173.817 174.900 -1.101 0.000 1.158 48 G CA -0.337 43.914 45.100 -1.415 0.000 0.899 48 G HN 0.573 nan 8.290 nan 0.000 0.502 49 T N 0.187 114.382 114.554 -0.599 0.000 2.848 49 T HA 0.630 4.967 4.350 -0.021 0.000 0.285 49 T C -0.114 174.369 174.700 -0.362 0.000 0.995 49 T CA -0.131 61.732 62.100 -0.394 0.000 0.970 49 T CB 1.655 70.334 68.868 -0.314 0.000 0.976 49 T HN 0.864 nan 8.240 nan 0.000 0.441 50 A N 3.145 125.619 122.820 -0.578 0.000 2.304 50 A HA 0.726 5.033 4.320 -0.021 0.000 0.323 50 A C -0.935 176.260 177.584 -0.648 0.000 1.195 50 A CA -0.619 51.026 52.037 -0.654 0.000 0.826 50 A CB 0.278 18.633 19.000 -1.076 0.000 1.184 50 A HN 0.973 nan 8.150 nan 0.000 0.496 51 H N 0.682 119.643 119.070 -0.181 0.000 2.489 51 H HA 0.657 5.202 4.556 -0.019 0.000 0.343 51 H C -1.029 174.268 175.328 -0.052 0.000 1.086 51 H CA -0.202 55.787 56.048 -0.098 0.000 1.198 51 H CB 1.674 31.391 29.762 -0.075 0.000 1.490 51 H HN 0.558 nan 8.280 nan 0.000 0.504 52 I N 3.956 124.583 120.570 0.095 0.000 2.533 52 I HA 0.380 4.537 4.170 -0.021 0.000 0.290 52 I C -0.914 175.256 176.117 0.088 0.000 1.056 52 I CA -0.242 61.131 61.300 0.122 0.000 1.057 52 I CB 1.805 39.910 38.000 0.176 0.000 1.240 52 I HN 0.437 nan 8.210 nan 0.000 0.423 53 I N 5.983 126.584 120.570 0.052 0.000 2.607 53 I HA 0.441 4.598 4.170 -0.021 0.000 0.290 53 I C -1.569 174.473 176.117 -0.125 0.000 1.129 53 I CA -0.755 60.502 61.300 -0.073 0.000 1.042 53 I CB 2.186 40.145 38.000 -0.068 0.000 1.242 53 I HN 0.437 nan 8.210 nan 0.000 0.421 54 Y N 5.909 125.855 120.300 -0.590 0.000 2.513 54 Y HA 0.580 5.118 4.550 -0.020 0.000 0.340 54 Y C -1.428 174.179 175.900 -0.488 0.000 1.055 54 Y CA -0.891 56.838 58.100 -0.619 0.000 1.020 54 Y CB 1.847 39.605 38.460 -1.171 0.000 1.301 54 Y HN 0.755 nan 8.280 nan 0.000 0.453 55 N N -0.212 117.905 118.700 -0.972 0.000 2.416 55 N HA 0.338 5.065 4.740 -0.021 0.000 0.276 55 N C -0.622 174.332 175.510 -0.925 0.000 1.261 55 N CA -0.319 52.307 53.050 -0.706 0.000 0.790 55 N CB 1.726 39.989 38.487 -0.373 0.000 1.554 55 N HN 0.377 nan 8.380 nan 0.000 0.481 56 S N -0.768 114.677 115.700 -0.425 0.000 2.607 56 S HA 0.018 4.475 4.470 -0.021 0.000 0.224 56 S C 0.933 175.411 174.600 -0.203 0.000 0.969 56 S CA 0.251 58.307 58.200 -0.241 0.000 0.927 56 S CB -0.549 62.647 63.200 -0.008 0.000 0.772 56 S HN 0.383 nan 8.310 nan 0.000 0.533 57 V N 1.531 121.305 119.914 -0.233 0.000 2.403 57 V HA 0.203 4.311 4.120 -0.021 0.000 0.239 57 V C 2.800 178.787 176.094 -0.177 0.000 1.041 57 V CA 1.517 63.719 62.300 -0.163 0.000 1.051 57 V CB -1.399 30.342 31.823 -0.136 0.000 0.704 57 V HN 0.576 nan 8.190 nan 0.000 0.472 58 G N -0.945 107.721 108.800 -0.224 0.000 2.448 58 G HA2 -0.141 3.807 3.960 -0.021 0.000 0.218 58 G HA3 -0.141 3.807 3.960 -0.021 0.000 0.218 58 G C 0.828 175.600 174.900 -0.214 0.000 1.135 58 G CA 0.379 45.363 45.100 -0.194 0.000 0.784 58 G HN 0.523 nan 8.290 nan 0.000 0.543 59 K N -0.590 119.593 120.400 -0.360 0.000 3.071 59 K HA -0.231 4.076 4.320 -0.021 0.000 0.262 59 K C 0.226 176.796 176.600 -0.050 0.000 0.977 59 K CA 0.679 56.791 56.287 -0.291 0.000 0.721 59 K CB -0.971 31.494 32.500 -0.059 0.000 1.293 59 K HN 0.547 nan 8.250 nan 0.000 0.475 60 R N 1.446 121.866 120.500 -0.133 0.000 2.388 60 R HA 0.258 4.585 4.340 -0.021 0.000 0.314 60 R C -0.845 175.561 176.300 0.177 0.000 0.959 60 R CA -0.844 55.275 56.100 0.031 0.000 0.851 60 R CB 0.740 31.021 30.300 -0.032 0.000 1.168 60 R HN 0.111 nan 8.270 nan 0.000 0.472 61 L N 3.694 125.127 121.223 0.350 0.000 2.325 61 L HA 0.355 4.682 4.340 -0.021 0.000 0.284 61 L C -1.098 175.915 176.870 0.237 0.000 1.089 61 L CA 0.679 55.739 54.840 0.366 0.000 0.836 61 L CB 1.194 43.456 42.059 0.338 0.000 1.184 61 L HN 0.599 nan 8.230 nan 0.000 0.444 62 S N 3.581 119.384 115.700 0.173 0.000 2.536 62 S HA 0.964 5.421 4.470 -0.021 0.000 0.298 62 S C -0.739 173.937 174.600 0.127 0.000 1.083 62 S CA -0.390 57.884 58.200 0.124 0.000 0.995 62 S CB 1.845 65.081 63.200 0.061 0.000 1.058 62 S HN 0.905 nan 8.310 nan 0.000 0.488 63 A N 1.660 124.544 122.820 0.106 0.000 2.549 63 A HA 0.820 5.127 4.320 -0.021 0.000 0.297 63 A C -1.265 176.345 177.584 0.044 0.000 1.061 63 A CA -0.750 51.338 52.037 0.086 0.000 0.690 63 A CB 1.197 20.257 19.000 0.101 0.000 1.287 63 A HN 0.772 nan 8.150 nan 0.000 0.402 64 V N 0.143 120.075 119.914 0.030 0.000 2.656 64 V HA 0.774 4.882 4.120 -0.021 0.000 0.307 64 V C -0.449 175.609 176.094 -0.061 0.000 1.051 64 V CA -0.843 61.464 62.300 0.013 0.000 0.893 64 V CB 1.403 33.268 31.823 0.069 0.000 0.999 64 V HN 0.705 nan 8.190 nan 0.000 0.426 65 V N 3.225 123.067 119.914 -0.121 0.000 2.495 65 V HA 0.826 4.934 4.120 -0.021 0.000 0.298 65 V C 0.195 176.254 176.094 -0.057 0.000 1.031 65 V CA -0.035 62.149 62.300 -0.193 0.000 0.871 65 V CB 1.645 33.170 31.823 -0.497 0.000 0.988 65 V HN 1.200 nan 8.190 nan 0.000 0.432 66 S N 3.933 119.567 115.700 -0.110 0.000 2.627 66 S HA 0.867 5.325 4.470 -0.021 0.000 0.283 66 S C -1.523 172.930 174.600 -0.245 0.000 1.127 66 S CA -0.734 57.444 58.200 -0.036 0.000 0.863 66 S CB 2.004 65.230 63.200 0.043 0.000 1.121 66 S HN 0.404 nan 8.310 nan 0.000 0.479 67 Y N -0.067 120.288 120.300 0.091 0.000 2.570 67 Y HA 0.514 5.052 4.550 -0.020 0.000 0.345 67 Y C -2.000 173.918 175.900 0.030 0.000 1.014 67 Y CA -2.167 55.958 58.100 0.042 0.000 1.063 67 Y CB 1.667 40.167 38.460 0.067 0.000 1.272 67 Y HN 0.423 nan 8.280 nan 0.000 0.477 68 P HA -0.147 nan 4.420 nan 0.000 0.221 68 P C 0.733 178.090 177.300 0.096 0.000 1.145 68 P CA 1.563 64.726 63.100 0.106 0.000 0.795 68 P CB 0.186 31.934 31.700 0.081 0.000 0.775 69 N N -0.646 118.122 118.700 0.113 0.000 2.571 69 N HA -0.016 4.711 4.740 -0.021 0.000 0.189 69 N C 1.313 176.872 175.510 0.081 0.000 1.154 69 N CA 1.237 54.332 53.050 0.075 0.000 0.907 69 N CB -1.121 37.394 38.487 0.047 0.000 0.977 69 N HN 0.208 nan 8.380 nan 0.000 0.449 70 G N -0.632 108.234 108.800 0.109 0.000 2.175 70 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.244 70 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.244 70 G C -0.755 174.212 174.900 0.112 0.000 0.982 70 G CA 0.062 45.218 45.100 0.093 0.000 0.641 70 G HN 0.462 nan 8.290 nan 0.000 0.527 71 D N 1.399 121.888 120.400 0.149 0.000 2.458 71 D HA 0.505 5.133 4.640 -0.021 0.000 0.243 71 D C 0.729 177.165 176.300 0.227 0.000 1.146 71 D CA 1.338 55.444 54.000 0.177 0.000 0.877 71 D CB 1.247 42.168 40.800 0.201 0.000 1.176 71 D HN 0.756 nan 8.370 nan 0.000 0.461 72 S N 0.111 115.923 115.700 0.186 0.000 2.579 72 S HA 0.856 5.314 4.470 -0.021 0.000 0.272 72 S C -1.105 173.604 174.600 0.181 0.000 1.141 72 S CA -1.095 57.216 58.200 0.184 0.000 0.843 72 S CB 2.031 65.298 63.200 0.112 0.000 1.122 72 S HN 0.457 nan 8.310 nan 0.000 0.468 73 A N 1.306 124.230 122.820 0.174 0.000 2.371 73 A HA 0.917 5.225 4.320 -0.021 0.000 0.311 73 A C -0.046 177.580 177.584 0.070 0.000 1.068 73 A CA -0.512 51.614 52.037 0.150 0.000 0.744 73 A CB 1.419 20.564 19.000 0.241 0.000 1.239 73 A HN 1.642 nan 8.150 nan 0.000 0.435 74 T N -1.283 113.314 114.554 0.071 0.000 2.893 74 T HA 0.719 5.057 4.350 -0.021 0.000 0.291 74 T C -1.081 173.663 174.700 0.073 0.000 1.028 74 T CA -0.723 61.410 62.100 0.056 0.000 0.995 74 T CB 1.410 70.308 68.868 0.050 0.000 1.051 74 T HN 1.680 nan 8.240 nan 0.000 0.470 75 V N 1.502 121.462 119.914 0.077 0.000 2.888 75 V HA 0.826 4.933 4.120 -0.021 0.000 0.309 75 V C -1.186 174.979 176.094 0.119 0.000 1.114 75 V CA -0.276 62.085 62.300 0.102 0.000 0.940 75 V CB 2.408 34.296 31.823 0.109 0.000 1.021 75 V HN 1.241 nan 8.190 nan 0.000 0.426 76 S N 4.626 120.411 115.700 0.142 0.000 2.546 76 S HA 0.750 5.208 4.470 -0.021 0.000 0.274 76 S C -2.045 172.711 174.600 0.259 0.000 1.121 76 S CA -0.424 57.878 58.200 0.170 0.000 0.887 76 S CB 1.819 65.087 63.200 0.113 0.000 1.094 76 S HN 0.853 nan 8.310 nan 0.000 0.474 77 Y N 1.599 121.959 120.300 0.098 0.000 2.362 77 Y HA 0.365 4.902 4.550 -0.021 0.000 0.326 77 Y C -1.526 174.441 175.900 0.112 0.000 1.083 77 Y CA -1.163 56.994 58.100 0.094 0.000 1.073 77 Y CB 0.945 39.464 38.460 0.100 0.000 1.211 77 Y HN 0.541 nan 8.280 nan 0.000 0.433 78 D N 4.553 124.778 120.400 -0.292 0.000 2.401 78 D HA 0.378 5.006 4.640 -0.021 0.000 0.254 78 D C -0.934 175.042 176.300 -0.539 0.000 1.192 78 D CA 0.844 54.672 54.000 -0.287 0.000 0.885 78 D CB 1.425 42.098 40.800 -0.213 0.000 1.147 78 D HN 0.354 nan 8.370 nan 0.000 0.478 79 V N 2.711 122.528 119.914 -0.162 0.000 2.852 79 V HA 0.146 4.254 4.120 -0.021 0.000 0.300 79 V C -1.604 174.559 176.094 0.115 0.000 1.205 79 V CA -0.898 61.350 62.300 -0.087 0.000 0.940 79 V CB 2.445 34.271 31.823 0.005 0.000 1.047 79 V HN 0.378 nan 8.190 nan 0.000 0.429 80 D N 5.989 126.424 120.400 0.059 0.000 2.453 80 D HA 0.176 4.803 4.640 -0.021 0.000 0.223 80 D C 0.957 177.290 176.300 0.056 0.000 1.183 80 D CA -0.304 53.748 54.000 0.088 0.000 0.933 80 D CB 1.287 42.088 40.800 0.002 0.000 1.038 80 D HN 0.407 nan 8.370 nan 0.000 0.513 81 L N 3.118 124.405 121.223 0.107 0.000 2.265 81 L HA -0.120 4.208 4.340 -0.021 0.000 0.215 81 L C 1.610 178.453 176.870 -0.045 0.000 1.117 81 L CA 1.088 55.940 54.840 0.021 0.000 0.782 81 L CB -0.708 41.294 42.059 -0.094 0.000 0.914 81 L HN 0.338 nan 8.230 nan 0.000 0.441 82 D N -0.248 120.018 120.400 -0.225 0.000 2.190 82 D HA -0.178 4.449 4.640 -0.021 0.000 0.200 82 D C 1.565 177.504 176.300 -0.602 0.000 0.992 82 D CA 1.035 54.553 54.000 -0.803 0.000 0.854 82 D CB -0.049 40.392 40.800 -0.598 0.000 0.936 82 D HN 0.326 nan 8.370 nan 0.000 0.462 83 N N -0.862 117.694 118.700 -0.240 0.000 2.280 83 N HA 0.039 4.766 4.740 -0.021 0.000 0.192 83 N C 1.265 176.768 175.510 -0.012 0.000 1.109 83 N CA 0.071 53.049 53.050 -0.120 0.000 0.855 83 N CB 1.166 39.611 38.487 -0.070 0.000 0.974 83 N HN 0.106 nan 8.380 nan 0.000 0.482 84 V N -0.021 119.910 119.914 0.028 0.000 2.854 84 V HA 0.254 4.362 4.120 -0.021 0.000 0.236 84 V C 0.877 177.069 176.094 0.163 0.000 1.157 84 V CA 0.320 62.678 62.300 0.096 0.000 1.187 84 V CB 0.460 32.343 31.823 0.101 0.000 0.949 84 V HN 0.026 nan 8.190 nan 0.000 0.488 85 L N 2.563 123.930 121.223 0.240 0.000 2.357 85 L HA 0.388 4.716 4.340 -0.021 0.000 0.273 85 L C -2.136 175.031 176.870 0.495 0.000 1.080 85 L CA -1.737 53.293 54.840 0.318 0.000 0.803 85 L CB 1.218 43.473 42.059 0.326 0.000 1.174 85 L HN 0.133 nan 8.230 nan 0.000 0.443 86 P HA -0.035 nan 4.420 nan 0.000 0.271 86 P C 0.130 177.456 177.300 0.044 0.000 1.233 86 P CA -0.142 63.120 63.100 0.270 0.000 0.789 86 P CB 0.792 32.581 31.700 0.149 0.000 0.951 87 E N 0.586 120.562 120.200 -0.374 0.000 2.085 87 E HA -0.155 4.182 4.350 -0.021 0.000 0.194 87 E C -0.275 175.894 176.600 -0.719 0.000 0.994 87 E CA 1.086 56.704 56.400 -1.304 0.000 0.801 87 E CB 0.008 29.048 29.700 -1.100 0.000 0.743 87 E HN 0.428 nan 8.360 nan 0.000 0.453 88 W N 0.251 121.374 121.300 -0.295 0.000 2.551 88 W HA 0.392 5.040 4.660 -0.020 0.000 0.330 88 W C -0.383 176.075 176.519 -0.102 0.000 1.063 88 W CA -0.765 56.476 57.345 -0.174 0.000 1.222 88 W CB 1.549 30.887 29.460 -0.203 0.000 1.349 88 W HN -0.164 nan 8.180 nan 0.000 0.536 89 V N 0.039 120.063 119.914 0.183 0.000 3.182 89 V HA 0.685 4.792 4.120 -0.021 0.000 0.308 89 V C -0.742 175.385 176.094 0.056 0.000 1.240 89 V CA -1.822 60.523 62.300 0.076 0.000 1.063 89 V CB 2.104 33.928 31.823 0.002 0.000 1.076 89 V HN 0.585 nan 8.190 nan 0.000 0.446 90 R N 0.222 120.705 120.500 -0.028 0.000 2.787 90 R HA 0.864 5.192 4.340 -0.021 0.000 0.271 90 R C -1.031 175.124 176.300 -0.243 0.000 0.993 90 R CA -0.555 55.495 56.100 -0.083 0.000 0.993 90 R CB 2.221 32.472 30.300 -0.081 0.000 1.155 90 R HN 1.035 nan 8.270 nan 0.000 0.486 91 V N -1.423 118.334 119.914 -0.260 0.000 2.715 91 V HA 1.004 5.111 4.120 -0.021 0.000 0.310 91 V C -0.125 175.803 176.094 -0.277 0.000 1.054 91 V CA -0.426 61.624 62.300 -0.416 0.000 0.928 91 V CB 1.698 33.243 31.823 -0.463 0.000 1.007 91 V HN 0.915 nan 8.190 nan 0.000 0.437 92 G N 2.382 110.729 108.800 -0.755 0.000 2.600 92 G HA2 0.653 4.601 3.960 -0.021 0.000 0.293 92 G HA3 0.653 4.601 3.960 -0.021 0.000 0.293 92 G C -1.967 172.454 174.900 -0.798 0.000 1.408 92 G CA -0.986 43.660 45.100 -0.756 0.000 0.782 92 G HN 0.895 nan 8.290 nan 0.000 0.482 93 L N 0.421 121.294 121.223 -0.582 0.000 2.381 93 L HA 0.791 5.119 4.340 -0.021 0.000 0.268 93 L C -0.101 176.723 176.870 -0.076 0.000 0.997 93 L CA -0.903 53.653 54.840 -0.474 0.000 0.818 93 L CB 2.270 43.765 42.059 -0.940 0.000 1.310 93 L HN 0.592 nan 8.230 nan 0.000 0.416 94 S N 1.377 117.034 115.700 -0.072 0.000 2.569 94 S HA 0.952 5.410 4.470 -0.021 0.000 0.280 94 S C -1.297 173.204 174.600 -0.164 0.000 1.111 94 S CA -0.194 57.931 58.200 -0.125 0.000 0.887 94 S CB 2.046 65.060 63.200 -0.310 0.000 1.095 94 S HN 0.806 nan 8.310 nan 0.000 0.476 95 A N 1.776 124.511 122.820 -0.143 0.000 2.609 95 A HA 0.913 5.220 4.320 -0.021 0.000 0.291 95 A C -0.737 176.798 177.584 -0.082 0.000 1.096 95 A CA -0.363 51.613 52.037 -0.101 0.000 0.684 95 A CB 1.339 20.287 19.000 -0.086 0.000 1.282 95 A HN 1.693 nan 8.150 nan 0.000 0.412 96 S N -0.623 115.049 115.700 -0.047 0.000 2.596 96 S HA 0.920 5.378 4.470 -0.021 0.000 0.270 96 S C -0.472 174.119 174.600 -0.015 0.000 1.155 96 S CA 0.099 58.275 58.200 -0.039 0.000 0.827 96 S CB 1.510 64.685 63.200 -0.042 0.000 1.130 96 S HN 2.190 nan 8.310 nan 0.000 0.467 97 T N -2.048 112.490 114.554 -0.027 0.000 2.883 97 T HA 0.915 5.253 4.350 -0.021 0.000 0.296 97 T C 0.339 175.001 174.700 -0.063 0.000 1.117 97 T CA -0.203 61.879 62.100 -0.030 0.000 1.006 97 T CB 1.270 70.125 68.868 -0.023 0.000 1.191 97 T HN 1.329 nan 8.240 nan 0.000 0.508 98 G N -0.151 108.586 108.800 -0.104 0.000 3.382 98 G HA2 0.409 4.357 3.960 -0.021 0.000 0.183 98 G HA3 0.409 4.357 3.960 -0.021 0.000 0.183 98 G C 0.648 175.421 174.900 -0.212 0.000 1.246 98 G CA -0.216 44.799 45.100 -0.140 0.000 0.828 98 G HN 0.774 nan 8.290 nan 0.000 0.728 99 L N -0.484 120.542 121.223 -0.328 0.000 2.042 99 L HA 0.145 4.473 4.340 -0.021 0.000 0.210 99 L C 0.607 177.052 176.870 -0.709 0.000 1.076 99 L CA 1.294 55.811 54.840 -0.537 0.000 0.749 99 L CB -0.313 41.303 42.059 -0.739 0.000 0.893 99 L HN 0.324 nan 8.230 nan 0.000 0.432 100 Y N 0.734 120.903 120.300 -0.219 0.000 2.432 100 Y HA 0.416 4.953 4.550 -0.021 0.000 0.322 100 Y C 0.193 176.027 175.900 -0.109 0.000 1.246 100 Y CA -0.958 57.048 58.100 -0.156 0.000 1.268 100 Y CB 0.735 39.104 38.460 -0.153 0.000 1.276 100 Y HN -0.014 nan 8.280 nan 0.000 0.499 101 K N 0.327 120.808 120.400 0.135 0.000 2.555 101 K HA 0.622 4.930 4.320 -0.021 0.000 0.279 101 K C -1.664 174.993 176.600 0.094 0.000 0.986 101 K CA -0.918 55.410 56.287 0.069 0.000 0.880 101 K CB 2.970 35.486 32.500 0.026 0.000 1.474 101 K HN 0.862 nan 8.250 nan 0.000 0.433 102 E N -0.666 119.580 120.200 0.077 0.000 2.401 102 E HA 0.219 4.556 4.350 -0.021 0.000 0.280 102 E C -1.113 175.533 176.600 0.077 0.000 1.039 102 E CA -0.909 55.545 56.400 0.090 0.000 0.814 102 E CB 1.157 30.927 29.700 0.116 0.000 1.275 102 E HN 0.644 nan 8.360 nan 0.000 0.448 103 T N 0.362 114.966 114.554 0.085 0.000 2.930 103 T HA 0.252 4.589 4.350 -0.021 0.000 0.306 103 T C 0.043 174.807 174.700 0.105 0.000 1.045 103 T CA -0.616 61.532 62.100 0.079 0.000 1.134 103 T CB 0.234 69.152 68.868 0.083 0.000 0.961 103 T HN 0.441 nan 8.240 nan 0.000 0.545 104 N N 2.660 121.405 118.700 0.075 0.000 2.990 104 N HA 0.202 4.929 4.740 -0.021 0.000 0.288 104 N C -0.836 174.715 175.510 0.067 0.000 1.624 104 N CA -0.329 52.771 53.050 0.083 0.000 0.961 104 N CB 1.214 39.714 38.487 0.022 0.000 1.259 104 N HN 0.649 nan 8.380 nan 0.000 0.489 105 T N 1.698 116.330 114.554 0.130 0.000 2.743 105 T HA 0.369 4.707 4.350 -0.021 0.000 0.293 105 T C 0.678 175.471 174.700 0.156 0.000 0.945 105 T CA -0.315 61.842 62.100 0.095 0.000 1.030 105 T CB 1.213 70.146 68.868 0.108 0.000 0.912 105 T HN 0.083 nan 8.240 nan 0.000 0.483 106 I N 4.864 125.461 120.570 0.045 0.000 2.315 106 I HA 0.182 4.340 4.170 -0.021 0.000 0.291 106 I C 0.479 176.726 176.117 0.218 0.000 1.006 106 I CA -0.645 60.727 61.300 0.120 0.000 1.265 106 I CB 1.184 39.120 38.000 -0.108 0.000 1.387 106 I HN 0.500 nan 8.210 nan 0.000 0.475 107 L N 4.592 126.042 121.223 0.377 0.000 2.354 107 L HA 0.131 4.459 4.340 -0.021 0.000 0.212 107 L C 0.933 178.152 176.870 0.581 0.000 1.091 107 L CA 0.775 55.867 54.840 0.420 0.000 0.828 107 L CB -0.492 41.722 42.059 0.258 0.000 0.973 107 L HN 0.775 nan 8.230 nan 0.000 0.461 108 S N -3.011 113.062 115.700 0.622 0.000 2.570 108 S HA 0.590 5.047 4.470 -0.021 0.000 0.270 108 S C -1.931 173.142 174.600 0.789 0.000 1.149 108 S CA -0.744 57.793 58.200 0.561 0.000 0.837 108 S CB 2.206 65.601 63.200 0.326 0.000 1.124 108 S HN 0.087 nan 8.310 nan 0.000 0.465 109 W N 2.125 123.730 121.300 0.508 0.000 3.615 109 W HA 0.657 5.305 4.660 -0.020 0.000 0.319 109 W C -1.258 175.492 176.519 0.385 0.000 1.172 109 W CA -0.304 57.378 57.345 0.561 0.000 1.240 109 W CB 1.387 31.317 29.460 0.783 0.000 1.313 109 W HN 1.245 nan 8.180 nan 0.000 0.487 110 S N 4.317 120.149 115.700 0.220 0.000 2.634 110 S HA 0.919 5.377 4.470 -0.021 0.000 0.296 110 S C -1.545 172.771 174.600 -0.474 0.000 1.104 110 S CA -0.665 57.371 58.200 -0.275 0.000 0.920 110 S CB 2.905 66.050 63.200 -0.091 0.000 1.111 110 S HN 0.749 nan 8.310 nan 0.000 0.493 111 F N 0.063 119.359 119.950 -1.091 0.000 2.650 111 F HA 0.618 5.134 4.527 -0.018 0.000 0.310 111 F C -1.530 173.862 175.800 -0.680 0.000 1.112 111 F CA 0.013 57.414 58.000 -0.998 0.000 0.986 111 F CB 1.923 39.925 39.000 -1.663 0.000 1.285 111 F HN 0.785 nan 8.300 nan 0.000 0.440 112 T N 3.328 117.211 114.554 -1.118 0.000 2.921 112 T HA 0.592 4.930 4.350 -0.021 0.000 0.297 112 T C -1.279 172.886 174.700 -0.892 0.000 1.013 112 T CA -0.841 60.852 62.100 -0.679 0.000 0.990 112 T CB 1.541 70.214 68.868 -0.325 0.000 1.023 112 T HN 0.646 nan 8.240 nan 0.000 0.447 113 S N 2.777 118.218 115.700 -0.433 0.000 2.513 113 S HA 0.824 5.281 4.470 -0.021 0.000 0.299 113 S C -1.022 173.558 174.600 -0.033 0.000 1.087 113 S CA -1.117 57.009 58.200 -0.123 0.000 1.012 113 S CB 1.932 65.253 63.200 0.201 0.000 1.044 113 S HN 0.596 nan 8.310 nan 0.000 0.485 114 K N 1.392 121.781 120.400 -0.018 0.000 2.422 114 K HA 0.591 4.899 4.320 -0.021 0.000 0.251 114 K C -1.566 175.022 176.600 -0.021 0.000 0.933 114 K CA -0.605 55.667 56.287 -0.026 0.000 0.798 114 K CB 2.083 34.551 32.500 -0.053 0.000 1.238 114 K HN 0.571 nan 8.250 nan 0.000 0.428 115 L N 2.975 124.172 121.223 -0.043 0.000 2.343 115 L HA 0.454 4.781 4.340 -0.021 0.000 0.278 115 L C -0.762 176.082 176.870 -0.044 0.000 0.996 115 L CA -0.788 54.014 54.840 -0.063 0.000 0.831 115 L CB 1.423 43.392 42.059 -0.149 0.000 1.232 115 L HN 0.380 nan 8.230 nan 0.000 0.413 116 K N 2.804 123.183 120.400 -0.035 0.000 2.293 116 K HA 0.759 5.066 4.320 -0.021 0.000 0.267 116 K C -0.648 175.940 176.600 -0.021 0.000 1.010 116 K CA -0.330 55.940 56.287 -0.028 0.000 0.875 116 K CB 2.098 34.578 32.500 -0.033 0.000 1.106 116 K HN 0.509 nan 8.250 nan 0.000 0.450 117 S N 1.372 117.064 115.700 -0.013 0.000 2.671 117 S HA 0.301 4.758 4.470 -0.021 0.000 0.270 117 S C -1.502 173.100 174.600 0.003 0.000 1.166 117 S CA -0.852 57.344 58.200 -0.007 0.000 0.868 117 S CB 1.090 64.286 63.200 -0.007 0.000 1.190 117 S HN 0.632 nan 8.310 nan 0.000 0.494 123 T N 1.798 116.352 114.554 -0.000 0.000 2.823 123 T HA 0.596 4.934 4.350 -0.021 0.000 0.279 123 T C -0.563 174.142 174.700 0.008 0.000 0.998 123 T CA -0.665 61.431 62.100 -0.006 0.000 0.994 123 T CB 0.946 69.806 68.868 -0.014 0.000 0.960 123 T HN 0.122 nan 8.240 nan 0.000 0.448 124 N N 1.440 120.143 118.700 0.006 0.000 2.430 124 N HA 0.772 5.499 4.740 -0.021 0.000 0.292 124 N C -0.907 174.616 175.510 0.022 0.000 1.051 124 N CA -0.469 52.598 53.050 0.030 0.000 0.917 124 N CB 1.667 40.177 38.487 0.039 0.000 1.164 124 N HN 0.869 nan 8.380 nan 0.000 0.484 125 A N 1.086 123.936 122.820 0.049 0.000 2.572 125 A HA 0.755 5.062 4.320 -0.021 0.000 0.295 125 A C -1.796 175.843 177.584 0.092 0.000 1.072 125 A CA -0.522 51.542 52.037 0.044 0.000 0.691 125 A CB 1.177 20.184 19.000 0.011 0.000 1.291 125 A HN 0.543 nan 8.150 nan 0.000 0.404 126 L N 1.141 122.426 121.223 0.103 0.000 2.431 126 L HA 0.847 5.175 4.340 -0.021 0.000 0.266 126 L C -1.142 175.782 176.870 0.090 0.000 0.978 126 L CA -0.144 54.788 54.840 0.153 0.000 0.822 126 L CB 2.133 44.351 42.059 0.266 0.000 1.310 126 L HN 0.969 nan 8.230 nan 0.000 0.409 127 H N 3.854 122.887 119.070 -0.062 0.000 2.771 127 H HA 0.725 5.271 4.556 -0.017 0.000 0.361 127 H C -1.784 173.412 175.328 -0.220 0.000 1.108 127 H CA -0.688 55.228 56.048 -0.220 0.000 1.201 127 H CB 1.373 31.015 29.762 -0.199 0.000 1.681 127 H HN 0.521 nan 8.280 nan 0.000 0.534 128 F N 2.909 122.201 119.950 -1.096 0.000 2.599 128 F HA 0.646 5.162 4.527 -0.019 0.000 0.311 128 F C -1.558 173.428 175.800 -1.356 0.000 1.076 128 F CA -1.360 55.893 58.000 -1.244 0.000 0.937 128 F CB 1.801 39.998 39.000 -1.338 0.000 1.282 128 F HN 0.591 nan 8.300 nan 0.000 0.460 129 M N 3.286 122.355 119.600 -0.885 0.000 2.324 129 M HA 0.615 5.082 4.480 -0.021 0.000 0.288 129 M C -2.528 173.376 176.300 -0.661 0.000 1.097 129 M CA -0.369 54.568 55.300 -0.605 0.000 0.928 129 M CB 1.896 34.331 32.600 -0.275 0.000 1.648 129 M HN 0.679 nan 8.290 nan 0.000 0.460 130 F N 3.744 123.648 119.950 -0.078 0.000 2.460 130 F HA 0.452 4.968 4.527 -0.018 0.000 0.341 130 F C 0.753 176.402 175.800 -0.252 0.000 1.130 130 F CA -0.658 57.171 58.000 -0.285 0.000 0.962 130 F CB 1.174 39.782 39.000 -0.653 0.000 1.171 130 F HN 0.607 nan 8.300 nan 0.000 0.436 131 N N 1.450 120.133 118.700 -0.027 0.000 2.282 131 N HA 0.071 4.799 4.740 -0.021 0.000 0.185 131 N C -0.311 175.197 175.510 -0.004 0.000 1.099 131 N CA 0.377 53.439 53.050 0.020 0.000 0.878 131 N CB 0.677 39.194 38.487 0.050 0.000 0.993 131 N HN 0.636 nan 8.380 nan 0.000 0.481 132 Q N 0.013 119.763 119.800 -0.084 0.000 2.347 132 Q HA 0.370 4.698 4.340 -0.021 0.000 0.271 132 Q C -1.379 174.544 176.000 -0.128 0.000 1.064 132 Q CA -0.516 55.282 55.803 -0.007 0.000 0.800 132 Q CB 2.075 30.847 28.738 0.055 0.000 1.304 132 Q HN -0.032 nan 8.270 nan 0.000 0.438 133 F N 0.746 120.767 119.950 0.118 0.000 2.425 133 F HA 0.442 4.957 4.527 -0.020 0.000 0.331 133 F C 0.688 176.511 175.800 0.038 0.000 1.085 133 F CA -0.466 57.562 58.000 0.048 0.000 1.028 133 F CB 1.681 40.684 39.000 0.005 0.000 1.177 133 F HN 0.389 nan 8.300 nan 0.000 0.487 134 S N 0.766 116.578 115.700 0.186 0.000 2.621 134 S HA 0.346 4.804 4.470 -0.021 0.000 0.302 134 S C 0.817 175.471 174.600 0.090 0.000 1.093 134 S CA -1.073 57.196 58.200 0.115 0.000 1.017 134 S CB 1.962 65.209 63.200 0.077 0.000 1.077 134 S HN 0.768 nan 8.310 nan 0.000 0.517 135 K N 0.269 120.707 120.400 0.063 0.000 2.127 135 K HA -0.217 4.090 4.320 -0.021 0.000 0.208 135 K C -0.189 176.425 176.600 0.025 0.000 1.047 135 K CA 2.099 58.409 56.287 0.038 0.000 0.927 135 K CB -0.161 32.357 32.500 0.030 0.000 0.716 135 K HN 0.726 nan 8.250 nan 0.000 0.450 136 D N 0.647 121.061 120.400 0.024 0.000 2.432 136 D HA 0.069 4.697 4.640 -0.021 0.000 0.265 136 D C -1.578 174.726 176.300 0.007 0.000 1.160 136 D CA -0.438 53.566 54.000 0.008 0.000 0.911 136 D CB 1.068 41.867 40.800 -0.001 0.000 1.052 136 D HN 0.022 nan 8.370 nan 0.000 0.508 137 Q N 2.788 122.592 119.800 0.008 0.000 2.503 137 Q HA 0.248 4.575 4.340 -0.021 0.000 0.227 137 Q C 0.545 176.529 176.000 -0.027 0.000 1.109 137 Q CA -0.153 55.654 55.803 0.007 0.000 0.922 137 Q CB 0.784 29.529 28.738 0.012 0.000 1.249 137 Q HN 0.283 nan 8.270 nan 0.000 0.530 138 K N 1.488 121.857 120.400 -0.051 0.000 2.365 138 K HA -0.080 4.227 4.320 -0.021 0.000 0.199 138 K C 0.126 176.584 176.600 -0.238 0.000 1.045 138 K CA 1.154 57.359 56.287 -0.137 0.000 0.962 138 K CB 0.448 32.852 32.500 -0.161 0.000 0.759 138 K HN 0.627 nan 8.250 nan 0.000 0.469 139 D N 0.127 120.449 120.400 -0.130 0.000 2.325 139 D HA 0.017 4.644 4.640 -0.021 0.000 0.225 139 D C 0.115 176.349 176.300 -0.109 0.000 1.096 139 D CA 0.086 53.981 54.000 -0.176 0.000 0.844 139 D CB -0.029 40.773 40.800 0.003 0.000 0.925 139 D HN 0.035 nan 8.370 nan 0.000 0.513 140 L N 0.505 121.714 121.223 -0.023 0.000 2.365 140 L HA 0.460 4.787 4.340 -0.021 0.000 0.273 140 L C -0.281 176.627 176.870 0.063 0.000 1.000 140 L CA -1.072 53.779 54.840 0.018 0.000 0.819 140 L CB 2.556 44.610 42.059 -0.009 0.000 1.284 140 L HN -0.209 nan 8.230 nan 0.000 0.418 141 I N 4.387 124.987 120.570 0.050 0.000 2.301 141 I HA 0.233 4.391 4.170 -0.021 0.000 0.292 141 I C -0.296 175.827 176.117 0.010 0.000 1.046 141 I CA -0.181 61.133 61.300 0.023 0.000 1.282 141 I CB 0.711 38.680 38.000 -0.050 0.000 1.409 141 I HN 0.317 nan 8.210 nan 0.000 0.484 142 L N 7.489 128.711 121.223 -0.001 0.000 2.276 142 L HA 0.403 4.731 4.340 -0.021 0.000 0.286 142 L C -0.065 176.790 176.870 -0.026 0.000 1.061 142 L CA -0.351 54.475 54.840 -0.022 0.000 0.807 142 L CB 0.693 42.732 42.059 -0.033 0.000 1.177 142 L HN 0.591 nan 8.230 nan 0.000 0.429 143 Q N 1.552 121.333 119.800 -0.032 0.000 2.348 143 Q HA 0.618 4.945 4.340 -0.021 0.000 0.271 143 Q C 0.589 176.557 176.000 -0.053 0.000 1.067 143 Q CA -0.206 55.573 55.803 -0.039 0.000 0.839 143 Q CB 2.372 31.088 28.738 -0.036 0.000 1.354 143 Q HN 0.798 nan 8.270 nan 0.000 0.447 144 G N 1.850 110.618 108.800 -0.054 0.000 2.583 144 G HA2 -0.335 3.612 3.960 -0.021 0.000 0.292 144 G HA3 -0.335 3.612 3.960 -0.021 0.000 0.292 144 G C 0.035 174.903 174.900 -0.053 0.000 1.203 144 G CA 0.469 45.535 45.100 -0.057 0.000 0.987 144 G HN 0.748 nan 8.290 nan 0.000 0.554 145 D N 2.058 122.424 120.400 -0.057 0.000 2.349 145 D HA 0.430 5.057 4.640 -0.021 0.000 0.224 145 D C 1.432 177.698 176.300 -0.058 0.000 1.029 145 D CA 0.957 54.925 54.000 -0.052 0.000 0.879 145 D CB -0.256 40.514 40.800 -0.050 0.000 0.906 145 D HN 0.842 nan 8.370 nan 0.000 0.528 146 A N 0.909 123.689 122.820 -0.068 0.000 2.477 146 A HA 0.441 4.748 4.320 -0.021 0.000 0.246 146 A C 0.739 178.277 177.584 -0.076 0.000 1.078 146 A CA -0.018 51.968 52.037 -0.086 0.000 0.770 146 A CB 0.139 19.078 19.000 -0.101 0.000 1.011 146 A HN 0.150 nan 8.150 nan 0.000 0.494 147 T N -0.697 113.806 114.554 -0.086 0.000 2.903 147 T HA 0.736 5.074 4.350 -0.021 0.000 0.299 147 T C -0.338 174.308 174.700 -0.090 0.000 1.093 147 T CA -0.128 61.931 62.100 -0.068 0.000 1.002 147 T CB 1.462 70.304 68.868 -0.044 0.000 1.127 147 T HN 1.072 nan 8.240 nan 0.000 0.488 148 T N -0.100 114.421 114.554 -0.055 0.000 2.824 148 T HA 0.757 5.094 4.350 -0.021 0.000 0.280 148 T C 0.791 175.502 174.700 0.017 0.000 0.995 148 T CA -0.575 61.508 62.100 -0.028 0.000 1.009 148 T CB 1.329 70.212 68.868 0.026 0.000 0.955 148 T HN 1.030 nan 8.240 nan 0.000 0.452 149 G N 0.611 109.439 108.800 0.046 0.000 2.510 149 G HA2 0.494 4.442 3.960 -0.021 0.000 0.280 149 G HA3 0.494 4.442 3.960 -0.021 0.000 0.280 149 G C -0.004 174.937 174.900 0.069 0.000 1.386 149 G CA -0.628 44.504 45.100 0.052 0.000 1.047 149 G HN 0.895 nan 8.290 nan 0.000 0.527 150 T N -0.879 113.713 114.554 0.063 0.000 2.828 150 T HA 0.218 4.556 4.350 -0.021 0.000 0.290 150 T C 1.413 176.146 174.700 0.054 0.000 1.019 150 T CA 0.702 62.842 62.100 0.067 0.000 1.031 150 T CB 0.231 69.135 68.868 0.059 0.000 1.001 150 T HN 0.630 nan 8.240 nan 0.000 0.531 151 D N 0.855 121.290 120.400 0.059 0.000 5.755 151 D HA -0.205 4.422 4.640 -0.021 0.000 0.192 151 D C 1.191 177.556 176.300 0.109 0.000 1.685 151 D CA 1.481 55.527 54.000 0.076 0.000 0.998 151 D CB -1.224 39.620 40.800 0.073 0.000 0.767 151 D HN 1.036 nan 8.370 nan 0.000 0.620 152 G N -1.439 107.437 108.800 0.126 0.000 2.155 152 G HA2 -0.332 3.616 3.960 -0.021 0.000 0.257 152 G HA3 -0.332 3.616 3.960 -0.021 0.000 0.257 152 G C -0.007 175.076 174.900 0.304 0.000 0.983 152 G CA 0.242 45.453 45.100 0.186 0.000 0.676 152 G HN 0.552 nan 8.290 nan 0.000 0.528 153 N N -0.526 118.306 118.700 0.219 0.000 2.477 153 N HA 0.618 5.346 4.740 -0.021 0.000 0.284 153 N C -0.337 175.116 175.510 -0.095 0.000 1.182 153 N CA -0.702 52.456 53.050 0.181 0.000 0.949 153 N CB 1.701 40.250 38.487 0.103 0.000 1.204 153 N HN 0.286 nan 8.380 nan 0.000 0.526 154 L N 1.016 121.907 121.223 -0.553 0.000 2.257 154 L HA 0.308 4.636 4.340 -0.021 0.000 0.290 154 L C -0.360 176.317 176.870 -0.321 0.000 1.044 154 L CA -0.071 54.363 54.840 -0.678 0.000 0.810 154 L CB 0.386 41.612 42.059 -1.388 0.000 1.193 154 L HN 0.297 nan 8.230 nan 0.000 0.425 155 E N 6.153 126.238 120.200 -0.191 0.000 2.035 155 E HA 0.163 4.501 4.350 -0.021 0.000 0.271 155 E C 0.766 177.295 176.600 -0.118 0.000 0.953 155 E CA -0.142 56.194 56.400 -0.107 0.000 0.777 155 E CB 1.474 31.140 29.700 -0.056 0.000 1.104 155 E HN 0.788 nan 8.360 nan 0.000 0.408 156 L N 1.470 122.619 121.223 -0.123 0.000 2.141 156 L HA -0.089 4.238 4.340 -0.021 0.000 0.209 156 L C 1.337 178.155 176.870 -0.087 0.000 1.094 156 L CA 1.134 55.898 54.840 -0.126 0.000 0.763 156 L CB -0.169 41.804 42.059 -0.143 0.000 0.908 156 L HN 0.395 nan 8.230 nan 0.000 0.437 157 T N -3.522 110.995 114.554 -0.060 0.000 2.930 157 T HA 0.472 4.810 4.350 -0.021 0.000 0.290 157 T C -0.285 174.396 174.700 -0.032 0.000 1.052 157 T CA -0.988 61.085 62.100 -0.045 0.000 1.017 157 T CB 2.221 71.070 68.868 -0.033 0.000 1.137 157 T HN -0.184 nan 8.240 nan 0.000 0.511 158 R N 0.694 121.176 120.500 -0.030 0.000 2.484 158 R HA 0.461 4.789 4.340 -0.021 0.000 0.293 158 R C -1.000 175.293 176.300 -0.012 0.000 1.023 158 R CA -0.006 56.080 56.100 -0.023 0.000 1.037 158 R CB -0.471 29.813 30.300 -0.026 0.000 0.951 158 R HN 0.601 nan 8.270 nan 0.000 0.418 159 V N 3.977 123.886 119.914 -0.007 0.000 2.540 159 V HA 0.354 4.462 4.120 -0.021 0.000 0.302 159 V C -0.131 175.964 176.094 0.001 0.000 1.035 159 V CA -0.806 61.495 62.300 0.002 0.000 0.873 159 V CB 2.088 33.917 31.823 0.010 0.000 0.992 159 V HN 0.890 nan 8.190 nan 0.000 0.428 160 S N 2.122 117.823 115.700 0.003 0.000 2.593 160 S HA 0.098 4.555 4.470 -0.021 0.000 0.269 160 S C 1.555 176.158 174.600 0.005 0.000 1.334 160 S CA 0.264 58.465 58.200 0.001 0.000 1.015 160 S CB 1.307 64.508 63.200 0.002 0.000 0.912 160 S HN 0.928 nan 8.310 nan 0.000 0.541 161 S N 2.082 117.784 115.700 0.003 0.000 2.380 161 S HA -0.211 4.247 4.470 -0.021 0.000 0.229 161 S C 1.622 176.227 174.600 0.009 0.000 1.043 161 S CA 1.999 60.202 58.200 0.006 0.000 1.038 161 S CB -0.670 62.532 63.200 0.004 0.000 0.872 161 S HN 0.827 nan 8.310 nan 0.000 0.456 162 N N 0.456 119.161 118.700 0.008 0.000 2.515 162 N HA 0.173 4.901 4.740 -0.021 0.000 0.191 162 N C 1.122 176.641 175.510 0.015 0.000 1.182 162 N CA 1.132 54.188 53.050 0.011 0.000 0.879 162 N CB -0.739 37.754 38.487 0.009 0.000 0.984 162 N HN 0.557 nan 8.380 nan 0.000 0.453 163 G N -1.376 107.433 108.800 0.016 0.000 2.199 163 G HA2 -0.288 3.659 3.960 -0.021 0.000 0.254 163 G HA3 -0.288 3.659 3.960 -0.021 0.000 0.254 163 G C -0.032 174.882 174.900 0.023 0.000 0.982 163 G CA 0.280 45.393 45.100 0.022 0.000 0.632 163 G HN 0.583 nan 8.290 nan 0.000 0.529 164 S N 3.092 118.803 115.700 0.018 0.000 2.488 164 S HA 0.518 4.976 4.470 -0.021 0.000 0.278 164 S C -1.491 173.120 174.600 0.018 0.000 1.259 164 S CA -0.681 57.531 58.200 0.020 0.000 1.061 164 S CB 1.083 64.292 63.200 0.014 0.000 0.910 164 S HN 0.378 nan 8.310 nan 0.000 0.491 165 P HA 0.102 nan 4.420 nan 0.000 0.271 165 P C -0.949 176.357 177.300 0.010 0.000 1.218 165 P CA -0.278 62.835 63.100 0.022 0.000 0.780 165 P CB 0.549 32.272 31.700 0.038 0.000 0.901 166 Q N 0.617 120.416 119.800 -0.002 0.000 2.214 166 Q HA 0.516 4.844 4.340 -0.021 0.000 0.251 166 Q C 0.862 176.846 176.000 -0.027 0.000 0.936 166 Q CA -0.794 54.999 55.803 -0.016 0.000 0.894 166 Q CB 1.382 30.108 28.738 -0.021 0.000 1.252 166 Q HN 0.522 nan 8.270 nan 0.000 0.448 167 G N -0.154 108.618 108.800 -0.046 0.000 2.616 167 G HA2 0.204 4.151 3.960 -0.021 0.000 0.268 167 G HA3 0.204 4.151 3.960 -0.021 0.000 0.268 167 G C -0.235 174.624 174.900 -0.068 0.000 1.213 167 G CA -0.399 44.658 45.100 -0.071 0.000 0.926 167 G HN 0.680 nan 8.290 nan 0.000 0.523 168 S N -1.688 113.963 115.700 -0.080 0.000 3.559 168 S HA -0.170 4.287 4.470 -0.021 0.000 0.369 168 S C 0.367 174.933 174.600 -0.057 0.000 0.987 168 S CA 0.972 59.130 58.200 -0.071 0.000 1.187 168 S CB -1.492 61.665 63.200 -0.072 0.000 0.914 168 S HN 1.031 nan 8.310 nan 0.000 0.480 169 S N -0.275 115.394 115.700 -0.053 0.000 2.532 169 S HA 0.829 5.286 4.470 -0.021 0.000 0.301 169 S C -0.548 174.020 174.600 -0.054 0.000 1.083 169 S CA -0.235 57.936 58.200 -0.049 0.000 1.025 169 S CB 2.031 65.207 63.200 -0.040 0.000 1.056 169 S HN 0.875 nan 8.310 nan 0.000 0.494 170 V N 3.085 122.962 119.914 -0.061 0.000 2.932 170 V HA 0.955 5.063 4.120 -0.021 0.000 0.307 170 V C -0.293 175.753 176.094 -0.080 0.000 1.147 170 V CA 0.404 62.659 62.300 -0.075 0.000 0.951 170 V CB 1.623 33.396 31.823 -0.084 0.000 1.031 170 V HN 1.171 nan 8.190 nan 0.000 0.426 171 G N 5.211 113.955 108.800 -0.093 0.000 2.673 171 G HA2 0.756 4.704 3.960 -0.021 0.000 0.292 171 G HA3 0.756 4.704 3.960 -0.021 0.000 0.292 171 G C -1.855 172.983 174.900 -0.104 0.000 1.450 171 G CA -0.908 44.137 45.100 -0.092 0.000 0.837 171 G HN 0.827 nan 8.290 nan 0.000 0.505 172 R N -0.638 119.813 120.500 -0.082 0.000 2.740 172 R HA 0.780 5.107 4.340 -0.021 0.000 0.273 172 R C -1.036 175.242 176.300 -0.037 0.000 0.998 172 R CA -0.964 55.111 56.100 -0.042 0.000 0.900 172 R CB 2.589 32.907 30.300 0.029 0.000 1.223 172 R HN 0.864 nan 8.270 nan 0.000 0.466 173 A N 3.116 125.901 122.820 -0.060 0.000 2.330 173 A HA 0.638 4.945 4.320 -0.021 0.000 0.313 173 A C -0.903 176.704 177.584 0.039 0.000 1.124 173 A CA -0.707 51.313 52.037 -0.028 0.000 0.774 173 A CB 0.988 19.945 19.000 -0.072 0.000 1.198 173 A HN 0.422 nan 8.150 nan 0.000 0.465 174 L N 2.148 123.431 121.223 0.101 0.000 2.346 174 L HA 0.477 4.804 4.340 -0.021 0.000 0.274 174 L C -0.322 176.665 176.870 0.194 0.000 1.007 174 L CA -0.525 54.389 54.840 0.123 0.000 0.818 174 L CB 1.494 43.553 42.059 -0.000 0.000 1.284 174 L HN 0.809 nan 8.230 nan 0.000 0.424 175 F N 1.231 121.217 119.950 0.059 0.000 2.572 175 F HA -0.045 4.471 4.527 -0.019 0.000 0.370 175 F C 1.133 176.882 175.800 -0.086 0.000 1.103 175 F CA 0.241 58.127 58.000 -0.191 0.000 1.286 175 F CB 0.387 38.994 39.000 -0.655 0.000 1.105 175 F HN 0.385 nan 8.300 nan 0.000 0.583 176 Y N 4.441 124.121 120.300 -1.032 0.000 2.165 176 Y HA -0.011 4.526 4.550 -0.021 0.000 0.286 176 Y C 1.256 176.856 175.900 -0.500 0.000 1.155 176 Y CA 1.424 59.129 58.100 -0.659 0.000 1.164 176 Y CB -0.489 37.597 38.460 -0.623 0.000 0.978 176 Y HN 0.590 nan 8.280 nan 0.000 0.513 177 A N 1.077 123.593 122.820 -0.507 0.000 2.354 177 A HA 0.373 4.681 4.320 -0.021 0.000 0.269 177 A C -2.434 175.196 177.584 0.077 0.000 1.109 177 A CA -1.511 50.491 52.037 -0.059 0.000 0.800 177 A CB -0.400 18.717 19.000 0.195 0.000 1.045 177 A HN 0.167 nan 8.150 nan 0.000 0.489 178 P HA 0.259 nan 4.420 nan 0.000 0.269 178 P C -0.778 176.786 177.300 0.440 0.000 1.215 178 P CA -0.019 63.199 63.100 0.196 0.000 0.780 178 P CB 0.564 32.317 31.700 0.088 0.000 0.898 179 V N 2.285 122.445 119.914 0.409 0.000 2.495 179 V HA 0.202 4.309 4.120 -0.021 0.000 0.298 179 V C 0.054 176.219 176.094 0.119 0.000 1.031 179 V CA -0.512 61.980 62.300 0.320 0.000 0.871 179 V CB 1.251 33.195 31.823 0.201 0.000 0.988 179 V HN 0.582 nan 8.190 nan 0.000 0.432 180 H N 3.814 122.650 119.070 -0.390 0.000 2.908 180 H HA 0.271 4.814 4.556 -0.020 0.000 0.269 180 H C 0.718 175.748 175.328 -0.496 0.000 1.303 180 H CA -0.502 54.881 56.048 -1.108 0.000 1.341 180 H CB 0.940 29.831 29.762 -1.450 0.000 1.519 180 H HN 0.654 nan 8.280 nan 0.000 0.505 181 I N 5.994 126.429 120.570 -0.225 0.000 2.716 181 I HA -0.003 4.155 4.170 -0.021 0.000 0.259 181 I C -0.043 176.140 176.117 0.111 0.000 1.172 181 I CA 0.395 61.702 61.300 0.012 0.000 1.478 181 I CB 0.138 38.192 38.000 0.091 0.000 1.104 181 I HN 0.548 nan 8.210 nan 0.000 0.439 182 W N -0.454 120.811 121.300 -0.058 0.000 3.075 182 W HA 0.649 5.296 4.660 -0.022 0.000 0.334 182 W C -1.048 175.348 176.519 -0.205 0.000 1.243 182 W CA -0.733 56.569 57.345 -0.071 0.000 1.170 182 W CB 0.868 30.358 29.460 0.050 0.000 1.452 182 W HN -0.282 nan 8.180 nan 0.000 0.572 183 E N 0.847 121.198 120.200 0.251 0.000 2.321 183 E HA 0.176 4.514 4.350 -0.021 0.000 0.281 183 E C 0.055 176.855 176.600 0.333 0.000 0.910 183 E CA -0.318 56.163 56.400 0.135 0.000 0.770 183 E CB 3.018 32.562 29.700 -0.258 0.000 1.225 183 E HN 0.472 nan 8.360 nan 0.000 0.417 184 S N 1.636 117.584 115.700 0.414 0.000 2.372 184 S HA -0.202 4.255 4.470 -0.021 0.000 0.227 184 S C 1.557 176.242 174.600 0.141 0.000 1.044 184 S CA 2.393 60.759 58.200 0.277 0.000 1.050 184 S CB -0.034 63.320 63.200 0.256 0.000 0.901 184 S HN 0.582 nan 8.310 nan 0.000 0.447 185 S N 0.230 115.998 115.700 0.114 0.000 2.593 185 S HA 0.503 4.961 4.470 -0.021 0.000 0.217 185 S C 0.439 175.064 174.600 0.042 0.000 0.966 185 S CA 0.185 58.425 58.200 0.066 0.000 0.914 185 S CB -0.064 63.173 63.200 0.062 0.000 0.776 185 S HN 0.510 nan 8.310 nan 0.000 0.523 186 A N 1.197 124.042 122.820 0.043 0.000 2.409 186 A HA 0.576 4.883 4.320 -0.021 0.000 0.267 186 A C 1.197 178.789 177.584 0.013 0.000 1.127 186 A CA -0.258 51.789 52.037 0.015 0.000 0.795 186 A CB 0.614 19.616 19.000 0.002 0.000 1.061 186 A HN 0.534 nan 8.150 nan 0.000 0.502 187 V N 3.493 123.406 119.914 -0.003 0.000 2.453 187 V HA 0.003 4.111 4.120 -0.021 0.000 0.247 187 V C 0.514 176.593 176.094 -0.025 0.000 1.048 187 V CA 2.001 64.293 62.300 -0.014 0.000 1.049 187 V CB -0.037 31.775 31.823 -0.018 0.000 0.672 187 V HN 0.608 nan 8.190 nan 0.000 0.457 188 V N 0.768 120.666 119.914 -0.027 0.000 2.569 188 V HA 0.815 4.923 4.120 -0.021 0.000 0.301 188 V C -0.271 175.812 176.094 -0.019 0.000 1.044 188 V CA -0.245 62.031 62.300 -0.041 0.000 0.874 188 V CB 1.095 32.880 31.823 -0.063 0.000 1.002 188 V HN 0.356 nan 8.190 nan 0.000 0.424 189 A N 3.599 126.425 122.820 0.010 0.000 2.287 189 A HA 0.894 5.202 4.320 -0.021 0.000 0.317 189 A C 0.047 177.671 177.584 0.067 0.000 1.220 189 A CA -0.337 51.743 52.037 0.070 0.000 0.835 189 A CB 1.169 20.274 19.000 0.174 0.000 1.180 189 A HN 1.152 nan 8.150 nan 0.000 0.500 190 S N 1.548 117.280 115.700 0.053 0.000 2.526 190 S HA 0.898 5.356 4.470 -0.021 0.000 0.293 190 S C -0.650 174.009 174.600 0.097 0.000 1.092 190 S CA -0.654 57.535 58.200 -0.019 0.000 0.980 190 S CB 1.210 64.345 63.200 -0.109 0.000 1.048 190 S HN 1.444 nan 8.310 nan 0.000 0.483 191 F N -0.658 119.320 119.950 0.048 0.000 2.599 191 F HA 0.861 5.376 4.527 -0.020 0.000 0.311 191 F C -1.336 174.374 175.800 -0.150 0.000 1.076 191 F CA -0.983 56.938 58.000 -0.131 0.000 0.937 191 F CB 1.529 40.542 39.000 0.021 0.000 1.282 191 F HN 0.589 nan 8.300 nan 0.000 0.460 192 D N 1.491 121.800 120.400 -0.151 0.000 2.671 192 D HA 0.638 5.266 4.640 -0.021 0.000 0.232 192 D C -1.458 174.727 176.300 -0.190 0.000 1.114 192 D CA -0.653 53.278 54.000 -0.114 0.000 0.858 192 D CB 2.215 42.928 40.800 -0.145 0.000 1.544 192 D HN 0.964 nan 8.370 nan 0.000 0.471 193 A N 0.589 123.359 122.820 -0.083 0.000 2.422 193 A HA 0.709 5.017 4.320 -0.021 0.000 0.302 193 A C -0.612 176.979 177.584 0.012 0.000 1.041 193 A CA -0.681 51.291 52.037 -0.109 0.000 0.708 193 A CB 2.137 20.740 19.000 -0.661 0.000 1.257 193 A HN 0.559 nan 8.150 nan 0.000 0.414 194 T N 0.569 115.210 114.554 0.144 0.000 2.909 194 T HA 0.822 5.160 4.350 -0.021 0.000 0.299 194 T C -0.946 173.991 174.700 0.396 0.000 1.073 194 T CA -0.528 61.629 62.100 0.095 0.000 0.999 194 T CB 0.805 69.640 68.868 -0.056 0.000 1.098 194 T HN 1.557 nan 8.240 nan 0.000 0.477 195 F N 0.212 120.256 119.950 0.156 0.000 2.631 195 F HA 0.808 5.323 4.527 -0.020 0.000 0.308 195 F C -0.529 175.400 175.800 0.216 0.000 1.097 195 F CA -0.954 57.213 58.000 0.279 0.000 0.952 195 F CB 1.356 40.516 39.000 0.266 0.000 1.307 195 F HN 0.729 nan 8.300 nan 0.000 0.450 196 T N 0.311 115.107 114.554 0.403 0.000 2.912 196 T HA 0.868 5.206 4.350 -0.021 0.000 0.288 196 T C -1.068 173.887 174.700 0.425 0.000 1.030 196 T CA -0.659 61.557 62.100 0.194 0.000 1.020 196 T CB 1.935 70.845 68.868 0.069 0.000 1.056 196 T HN 1.089 nan 8.240 nan 0.000 0.480 197 F N -0.184 119.892 119.950 0.211 0.000 2.668 197 F HA 0.769 5.283 4.527 -0.021 0.000 0.309 197 F C -1.976 173.952 175.800 0.212 0.000 1.117 197 F CA -1.699 56.452 58.000 0.252 0.000 0.951 197 F CB 1.722 40.930 39.000 0.347 0.000 1.323 197 F HN 0.725 nan 8.300 nan 0.000 0.451 198 L N 3.632 125.057 121.223 0.336 0.000 2.415 198 L HA 0.611 4.938 4.340 -0.021 0.000 0.268 198 L C -1.715 175.348 176.870 0.321 0.000 0.984 198 L CA -0.534 54.448 54.840 0.236 0.000 0.853 198 L CB 1.243 43.391 42.059 0.149 0.000 1.215 198 L HN 0.745 nan 8.230 nan 0.000 0.419 199 I N 5.242 126.054 120.570 0.403 0.000 2.328 199 I HA 0.365 4.523 4.170 -0.021 0.000 0.287 199 I C -0.265 175.977 176.117 0.208 0.000 1.012 199 I CA -0.288 61.210 61.300 0.331 0.000 1.195 199 I CB 1.388 39.644 38.000 0.425 0.000 1.350 199 I HN 0.474 nan 8.210 nan 0.000 0.464 200 K N 4.006 124.494 120.400 0.147 0.000 2.324 200 K HA 0.572 4.879 4.320 -0.021 0.000 0.253 200 K C -1.047 175.605 176.600 0.086 0.000 0.932 200 K CA -0.488 55.857 56.287 0.097 0.000 0.799 200 K CB 2.065 34.613 32.500 0.079 0.000 1.154 200 K HN 0.440 nan 8.250 nan 0.000 0.425 201 S N 4.097 119.839 115.700 0.070 0.000 2.707 201 S HA 0.342 4.799 4.470 -0.021 0.000 0.303 201 S C -1.839 172.797 174.600 0.060 0.000 1.132 201 S CA -1.787 56.457 58.200 0.073 0.000 1.046 201 S CB 1.188 64.439 63.200 0.085 0.000 1.004 201 S HN 0.501 nan 8.310 nan 0.000 0.483 202 P HA -0.078 nan 4.420 nan 0.000 0.214 202 P C -0.046 177.290 177.300 0.061 0.000 1.162 202 P CA 0.853 63.982 63.100 0.048 0.000 0.879 202 P CB -0.530 31.195 31.700 0.041 0.000 0.786 203 D N 1.663 122.109 120.400 0.077 0.000 2.419 203 D HA -0.073 4.555 4.640 -0.021 0.000 0.281 203 D C 0.915 177.315 176.300 0.166 0.000 1.398 203 D CA 0.493 54.559 54.000 0.111 0.000 1.047 203 D CB -0.130 40.738 40.800 0.114 0.000 1.115 203 D HN 0.175 nan 8.370 nan 0.000 0.540 204 S N 2.228 118.030 115.700 0.171 0.000 2.510 204 S HA -0.293 4.164 4.470 -0.021 0.000 0.269 204 S C 0.125 174.756 174.600 0.052 0.000 0.979 204 S CA 0.771 59.041 58.200 0.118 0.000 0.963 204 S CB -0.835 62.413 63.200 0.080 0.000 0.733 204 S HN 0.627 nan 8.310 nan 0.000 0.525 205 H N 1.848 120.892 119.070 -0.044 0.000 2.530 205 H HA 0.465 5.009 4.556 -0.021 0.000 0.246 205 H C -2.668 172.667 175.328 0.012 0.000 1.346 205 H CA -1.962 54.018 56.048 -0.113 0.000 1.424 205 H CB 0.960 30.501 29.762 -0.368 0.000 1.445 205 H HN 0.323 nan 8.280 nan 0.000 0.511 206 P HA 0.411 nan 4.420 nan 0.000 0.275 206 P C -0.647 176.780 177.300 0.211 0.000 1.227 206 P CA -0.264 62.923 63.100 0.146 0.000 0.781 206 P CB 1.938 33.695 31.700 0.095 0.000 0.906 207 A N 2.213 125.136 122.820 0.172 0.000 2.610 207 A HA 0.474 4.782 4.320 -0.021 0.000 0.291 207 A C -0.312 177.329 177.584 0.095 0.000 1.086 207 A CA -0.399 51.728 52.037 0.149 0.000 0.677 207 A CB 0.663 19.644 19.000 -0.031 0.000 1.278 207 A HN 0.377 nan 8.150 nan 0.000 0.414 208 D N -0.822 119.627 120.400 0.081 0.000 2.423 208 D HA 0.443 5.071 4.640 -0.021 0.000 0.212 208 D C 0.677 177.061 176.300 0.140 0.000 1.060 208 D CA 1.520 55.595 54.000 0.125 0.000 0.872 208 D CB 0.904 41.751 40.800 0.078 0.000 1.012 208 D HN 1.216 nan 8.370 nan 0.000 0.503 209 G N -0.182 108.680 108.800 0.103 0.000 2.368 209 G HA2 0.210 4.158 3.960 -0.021 0.000 0.302 209 G HA3 0.210 4.158 3.960 -0.021 0.000 0.302 209 G C -1.824 173.092 174.900 0.028 0.000 1.329 209 G CA -0.981 44.179 45.100 0.101 0.000 0.935 209 G HN 0.011 nan 8.290 nan 0.000 0.590 210 I N 0.418 120.978 120.570 -0.018 0.000 2.582 210 I HA 0.700 4.858 4.170 -0.021 0.000 0.292 210 I C 0.280 176.345 176.117 -0.087 0.000 1.066 210 I CA -0.978 60.264 61.300 -0.097 0.000 1.053 210 I CB 2.124 40.031 38.000 -0.154 0.000 1.241 210 I HN 1.000 nan 8.210 nan 0.000 0.421 211 A N 5.029 127.786 122.820 -0.105 0.000 2.401 211 A HA 0.708 5.015 4.320 -0.021 0.000 0.310 211 A C -1.294 176.273 177.584 -0.028 0.000 1.075 211 A CA -0.442 51.590 52.037 -0.008 0.000 0.746 211 A CB 1.377 20.391 19.000 0.022 0.000 1.277 211 A HN 0.585 nan 8.150 nan 0.000 0.425 212 F N 3.114 123.053 119.950 -0.019 0.000 2.410 212 F HA 0.679 5.195 4.527 -0.018 0.000 0.348 212 F C -0.691 175.225 175.800 0.194 0.000 1.106 212 F CA -0.947 57.062 58.000 0.014 0.000 1.163 212 F CB 0.488 39.626 39.000 0.231 0.000 1.129 212 F HN 0.561 nan 8.300 nan 0.000 0.516 213 F N 5.260 124.565 119.950 -1.076 0.000 2.629 213 F HA 0.806 5.321 4.527 -0.020 0.000 0.316 213 F C -1.958 173.307 175.800 -0.891 0.000 1.081 213 F CA -1.770 55.758 58.000 -0.786 0.000 0.954 213 F CB 1.132 39.878 39.000 -0.423 0.000 1.337 213 F HN 0.278 nan 8.300 nan 0.000 0.474 214 I N 2.006 122.314 120.570 -0.437 0.000 2.498 214 I HA 0.577 4.735 4.170 -0.021 0.000 0.290 214 I C -0.530 175.544 176.117 -0.072 0.000 1.032 214 I CA -0.545 60.517 61.300 -0.397 0.000 1.073 214 I CB 1.924 39.729 38.000 -0.326 0.000 1.251 214 I HN 0.815 nan 8.210 nan 0.000 0.426 215 S N 4.185 119.855 115.700 -0.049 0.000 2.720 215 S HA 0.458 4.915 4.470 -0.021 0.000 0.287 215 S C -1.129 173.492 174.600 0.035 0.000 1.168 215 S CA -0.889 57.352 58.200 0.068 0.000 0.832 215 S CB 1.402 64.730 63.200 0.213 0.000 1.166 215 S HN 0.732 nan 8.310 nan 0.000 0.493 216 N N 1.430 120.156 118.700 0.044 0.000 2.374 216 N HA 0.020 4.748 4.740 -0.021 0.000 0.241 216 N C 1.295 176.816 175.510 0.019 0.000 1.262 216 N CA 0.017 53.090 53.050 0.039 0.000 0.880 216 N CB 0.111 38.618 38.487 0.032 0.000 1.105 216 N HN 0.637 nan 8.380 nan 0.000 0.438 217 I N -0.161 120.416 120.570 0.012 0.000 2.335 217 I HA -0.270 3.887 4.170 -0.021 0.000 0.251 217 I C 1.225 177.312 176.117 -0.050 0.000 1.129 217 I CA 1.407 62.693 61.300 -0.023 0.000 1.402 217 I CB -0.382 37.593 38.000 -0.042 0.000 1.069 217 I HN 0.596 nan 8.210 nan 0.000 0.424 218 D N 0.017 120.393 120.400 -0.040 0.000 2.336 218 D HA -0.016 4.612 4.640 -0.021 0.000 0.228 218 D C 0.770 177.050 176.300 -0.033 0.000 1.120 218 D CA -0.055 53.916 54.000 -0.049 0.000 0.839 218 D CB -0.278 40.492 40.800 -0.049 0.000 0.932 218 D HN 0.005 nan 8.370 nan 0.000 0.509 219 S N 0.369 116.062 115.700 -0.011 0.000 2.552 219 S HA 0.262 4.720 4.470 -0.021 0.000 0.289 219 S C 0.198 174.787 174.600 -0.018 0.000 1.304 219 S CA -0.208 57.992 58.200 -0.001 0.000 1.063 219 S CB 0.123 63.368 63.200 0.074 0.000 0.848 219 S HN 0.458 nan 8.310 nan 0.000 0.499 220 S N 4.477 120.143 115.700 -0.056 0.000 2.632 220 S HA 0.576 5.033 4.470 -0.021 0.000 0.289 220 S C -0.374 174.154 174.600 -0.120 0.000 1.115 220 S CA -1.082 57.076 58.200 -0.069 0.000 0.889 220 S CB 0.625 63.788 63.200 -0.061 0.000 1.116 220 S HN 0.692 nan 8.310 nan 0.000 0.486 221 I N 2.408 122.903 120.570 -0.124 0.000 2.664 221 I HA 0.144 4.302 4.170 -0.021 0.000 0.284 221 I C -2.158 173.884 176.117 -0.126 0.000 1.154 221 I CA -1.277 59.929 61.300 -0.156 0.000 1.402 221 I CB -0.176 37.748 38.000 -0.127 0.000 1.395 221 I HN 0.430 nan 8.210 nan 0.000 0.545 222 P HA 0.011 nan 4.420 nan 0.000 0.265 222 P C -0.397 176.860 177.300 -0.072 0.000 1.193 222 P CA 0.035 63.077 63.100 -0.097 0.000 0.765 222 P CB 0.414 32.057 31.700 -0.095 0.000 0.823 223 S N 2.399 118.067 115.700 -0.053 0.000 2.563 223 S HA 0.259 4.716 4.470 -0.021 0.000 0.294 223 S C 1.594 176.172 174.600 -0.038 0.000 1.279 223 S CA 1.069 59.243 58.200 -0.044 0.000 1.069 223 S CB -0.558 62.622 63.200 -0.034 0.000 0.828 223 S HN 0.922 nan 8.310 nan 0.000 0.497 224 G N 2.230 111.006 108.800 -0.039 0.000 2.155 224 G HA2 -0.323 3.624 3.960 -0.021 0.000 0.257 224 G HA3 -0.323 3.624 3.960 -0.021 0.000 0.257 224 G C 0.631 175.512 174.900 -0.031 0.000 0.983 224 G CA 0.451 45.531 45.100 -0.033 0.000 0.676 224 G HN 1.170 nan 8.290 nan 0.000 0.528 225 S N 0.136 115.809 115.700 -0.044 0.000 2.803 225 S HA 0.363 4.820 4.470 -0.021 0.000 0.228 225 S C 1.285 175.855 174.600 -0.051 0.000 0.953 225 S CA 0.911 59.084 58.200 -0.045 0.000 0.983 225 S CB -0.359 62.795 63.200 -0.077 0.000 0.784 225 S HN 1.555 nan 8.310 nan 0.000 0.498 226 T N -1.352 113.173 114.554 -0.049 0.000 2.680 226 T HA 0.516 4.854 4.350 -0.021 0.000 0.314 226 T C 1.362 176.043 174.700 -0.031 0.000 1.045 226 T CA 0.079 62.150 62.100 -0.048 0.000 1.025 226 T CB -0.352 68.484 68.868 -0.053 0.000 1.000 226 T HN 1.347 nan 8.240 nan 0.000 0.535 227 G N 1.744 110.524 108.800 -0.034 0.000 2.556 227 G HA2 -0.371 3.577 3.960 -0.021 0.000 0.283 227 G HA3 -0.371 3.577 3.960 -0.021 0.000 0.283 227 G C 0.748 175.662 174.900 0.022 0.000 1.177 227 G CA 0.744 45.830 45.100 -0.023 0.000 0.978 227 G HN 1.264 nan 8.290 nan 0.000 0.554 228 R N 0.836 121.368 120.500 0.053 0.000 2.316 228 R HA 0.266 4.594 4.340 -0.021 0.000 0.202 228 R C 2.173 178.526 176.300 0.089 0.000 1.029 228 R CA 1.457 57.618 56.100 0.102 0.000 1.018 228 R CB -0.281 30.096 30.300 0.128 0.000 0.888 228 R HN 0.491 nan 8.270 nan 0.000 0.471 229 L N 0.373 121.636 121.223 0.066 0.000 2.529 229 L HA 0.098 4.426 4.340 -0.021 0.000 0.223 229 L C 0.128 177.041 176.870 0.070 0.000 1.113 229 L CA -0.175 54.723 54.840 0.096 0.000 0.861 229 L CB -0.055 42.047 42.059 0.071 0.000 1.012 229 L HN 0.092 nan 8.230 nan 0.000 0.461 230 L N 0.716 121.949 121.223 0.017 0.000 4.040 230 L HA -0.236 4.092 4.340 -0.021 0.000 0.410 230 L C 1.272 178.063 176.870 -0.131 0.000 1.187 230 L CA 1.094 55.915 54.840 -0.032 0.000 0.956 230 L CB -2.517 39.546 42.059 0.007 0.000 2.022 230 L HN 0.544 nan 8.230 nan 0.000 0.897 231 G N -2.332 106.383 108.800 -0.141 0.000 2.168 231 G HA2 -0.335 3.613 3.960 -0.021 0.000 0.257 231 G HA3 -0.335 3.613 3.960 -0.021 0.000 0.257 231 G C 0.773 175.442 174.900 -0.385 0.000 0.997 231 G CA 0.553 45.517 45.100 -0.227 0.000 0.708 231 G HN 0.367 nan 8.290 nan 0.000 0.520 232 L N -2.093 118.901 121.223 -0.382 0.000 2.600 232 L HA 0.585 4.913 4.340 -0.021 0.000 0.213 232 L C 0.725 177.121 176.870 -0.790 0.000 1.045 232 L CA 0.587 55.001 54.840 -0.709 0.000 0.863 232 L CB -0.211 41.412 42.059 -0.726 0.000 1.189 232 L HN 0.175 nan 8.230 nan 0.000 0.484 233 F N 0.317 120.181 119.950 -0.142 0.000 2.522 233 F HA 0.452 4.966 4.527 -0.021 0.000 0.324 233 F C -1.432 174.324 175.800 -0.074 0.000 1.077 233 F CA -1.808 56.137 58.000 -0.091 0.000 0.944 233 F CB 1.031 39.994 39.000 -0.062 0.000 1.175 233 F HN -0.191 nan 8.300 nan 0.000 0.468 234 P HA 0.037 nan 4.420 nan 0.000 0.236 234 P C -0.930 176.404 177.300 0.057 0.000 1.177 234 P CA 0.938 64.069 63.100 0.051 0.000 0.773 234 P CB 0.102 31.823 31.700 0.035 0.000 0.878 235 D N -2.664 117.790 120.400 0.090 0.000 2.713 235 D HA 0.393 5.021 4.640 -0.021 0.000 0.306 235 D C -0.427 175.889 176.300 0.026 0.000 1.299 235 D CA -0.869 53.157 54.000 0.044 0.000 0.823 235 D CB -0.117 40.697 40.800 0.024 0.000 1.353 235 D HN -0.203 nan 8.370 nan 0.000 0.447 236 A N -0.192 122.621 122.820 -0.011 0.000 2.379 236 A HA 0.226 4.534 4.320 -0.021 0.000 0.236 236 A C 0.357 177.886 177.584 -0.091 0.000 1.272 236 A CA -0.339 51.668 52.037 -0.052 0.000 0.886 236 A CB -0.886 18.099 19.000 -0.025 0.000 0.962 236 A HN 0.409 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.652 118.700 -0.079 0.000 1.763 237 N HA 0.000 4.728 4.740 -0.021 0.000 0.220 237 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667