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 2fak_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.039 0.000 0.612 2 S N 2.750 118.475 115.700 0.042 0.000 2.733 2 S HA 0.781 5.251 4.470 -0.000 0.000 0.294 2 S C -0.474 174.139 174.600 0.022 0.000 1.149 2 S CA -0.808 57.415 58.200 0.038 0.000 1.034 2 S CB 0.459 63.685 63.200 0.043 0.000 1.015 2 S HN 0.737 nan 8.310 nan 0.000 0.486 3 I N 0.883 121.463 120.570 0.017 0.000 2.769 3 I HA 0.847 5.017 4.170 -0.000 0.000 0.298 3 I C -0.843 175.277 176.117 0.005 0.000 1.128 3 I CA -1.210 60.099 61.300 0.015 0.000 1.031 3 I CB 2.190 40.203 38.000 0.023 0.000 1.235 3 I HN 0.724 nan 8.210 nan 0.000 0.423 4 M N 3.534 123.143 119.600 0.014 0.000 2.603 4 M HA 0.922 5.402 4.480 -0.000 0.000 0.275 4 M C -2.099 174.235 176.300 0.058 0.000 1.226 4 M CA -0.639 54.676 55.300 0.025 0.000 0.870 4 M CB 2.387 34.997 32.600 0.017 0.000 1.716 4 M HN 0.848 nan 8.290 nan 0.000 0.482 5 A N 1.682 124.554 122.820 0.086 0.000 2.398 5 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 5 A C -1.459 176.238 177.584 0.188 0.000 1.041 5 A CA -0.708 51.400 52.037 0.119 0.000 0.711 5 A CB 1.915 20.970 19.000 0.092 0.000 1.240 5 A HN 0.777 nan 8.150 nan 0.000 0.420 6 V N 2.087 122.147 119.914 0.243 0.000 2.531 6 V HA 0.607 4.727 4.120 -0.000 0.000 0.301 6 V C 0.477 176.793 176.094 0.369 0.000 1.034 6 V CA -0.297 62.207 62.300 0.340 0.000 0.865 6 V CB 1.689 33.772 31.823 0.434 0.000 0.995 6 V HN 1.090 nan 8.190 nan 0.000 0.424 7 T N 2.358 117.118 114.554 0.343 0.000 2.910 7 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 7 T C -0.599 174.343 174.700 0.403 0.000 1.015 7 T CA -0.268 62.009 62.100 0.295 0.000 1.094 7 T CB 1.101 70.072 68.868 0.172 0.000 0.968 7 T HN 0.822 nan 8.240 nan 0.000 0.521 8 F N -1.010 119.017 119.950 0.128 0.000 2.754 8 F HA 0.598 5.125 4.527 -0.000 0.000 0.320 8 F C -0.129 175.706 175.800 0.058 0.000 1.156 8 F CA -1.897 56.147 58.000 0.073 0.000 0.950 8 F CB 1.400 40.432 39.000 0.054 0.000 1.388 8 F HN 0.673 nan 8.300 nan 0.000 0.485 9 K N 2.493 122.923 120.400 0.051 0.000 2.281 9 K HA -0.158 4.162 4.320 -0.000 0.000 0.255 9 K C 0.843 177.274 176.600 -0.283 0.000 1.300 9 K CA 0.167 56.418 56.287 -0.061 0.000 1.289 9 K CB 0.192 32.752 32.500 0.100 0.000 0.778 9 K HN 0.688 nan 8.250 nan 0.000 0.500 10 K N 3.495 123.830 120.400 -0.109 0.000 3.032 10 K HA -0.151 4.169 4.320 -0.000 0.000 0.233 10 K C 0.281 176.825 176.600 -0.092 0.000 0.779 10 K CA 1.052 57.298 56.287 -0.069 0.000 0.962 10 K CB -0.658 31.820 32.500 -0.036 0.000 0.823 10 K HN 0.766 nan 8.250 nan 0.000 0.444 11 G N -1.060 107.066 108.800 -1.122 0.000 3.244 11 G HA2 0.398 4.358 3.960 -0.000 0.000 0.197 11 G HA3 0.398 4.358 3.960 -0.000 0.000 0.197 11 G C -0.797 173.935 174.900 -0.280 0.000 1.531 11 G CA 0.061 44.938 45.100 -0.372 0.000 0.747 11 G HN 0.184 nan 8.290 nan 0.000 0.763 12 V N -0.085 119.896 119.914 0.112 0.000 3.098 12 V HA 0.612 4.732 4.120 -0.000 0.000 0.294 12 V C -1.775 174.538 176.094 0.365 0.000 1.351 12 V CA -0.767 61.727 62.300 0.324 0.000 0.999 12 V CB 2.078 34.023 31.823 0.204 0.000 1.104 12 V HN 0.495 nan 8.190 nan 0.000 0.438 13 I N 5.683 126.440 120.570 0.312 0.000 2.498 13 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 13 I C -1.275 174.906 176.117 0.105 0.000 1.032 13 I CA -0.766 60.627 61.300 0.154 0.000 1.073 13 I CB 1.934 39.981 38.000 0.078 0.000 1.251 13 I HN 0.359 nan 8.210 nan 0.000 0.426 14 L N 4.962 126.212 121.223 0.044 0.000 2.322 14 L HA 0.835 5.175 4.340 -0.000 0.000 0.279 14 L C 0.449 177.333 176.870 0.024 0.000 1.036 14 L CA 0.017 54.886 54.840 0.050 0.000 0.807 14 L CB 1.663 43.760 42.059 0.063 0.000 1.226 14 L HN 0.697 nan 8.230 nan 0.000 0.433 15 G N 0.822 109.641 108.800 0.031 0.000 2.619 15 G HA2 0.911 4.871 3.960 -0.000 0.000 0.296 15 G HA3 0.911 4.871 3.960 -0.000 0.000 0.296 15 G C -1.862 173.048 174.900 0.017 0.000 1.334 15 G CA -0.211 44.896 45.100 0.012 0.000 0.934 15 G HN 0.862 nan 8.290 nan 0.000 0.476 16 A N 0.792 123.618 122.820 0.011 0.000 2.583 16 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 16 A C -1.293 176.295 177.584 0.006 0.000 1.045 16 A CA -0.633 51.413 52.037 0.016 0.000 0.672 16 A CB 1.253 20.274 19.000 0.035 0.000 1.283 16 A HN 0.975 nan 8.150 nan 0.000 0.419 17 D N 0.761 121.165 120.400 0.006 0.000 2.302 17 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 17 D C 0.938 177.241 176.300 0.004 0.000 1.094 17 D CA 0.370 54.368 54.000 -0.002 0.000 0.897 17 D CB 1.590 42.389 40.800 -0.002 0.000 1.200 17 D HN 0.946 nan 8.370 nan 0.000 0.429 18 L N -0.283 120.854 121.223 -0.143 0.000 2.047 18 L HA -0.171 4.169 4.340 -0.000 0.000 0.499 18 L C 0.485 177.310 176.870 -0.075 0.000 0.951 18 L CA 0.591 55.330 54.840 -0.168 0.000 3.296 18 L CB -1.091 40.683 42.059 -0.475 0.000 0.773 18 L HN 0.871 nan 8.230 nan 0.000 0.799 19 R N 0.483 120.978 120.500 -0.009 0.000 8.268 19 R HA 0.171 4.511 4.340 -0.000 0.000 0.243 19 R C -1.229 175.066 176.300 -0.008 0.000 0.833 19 R CA 0.607 56.696 56.100 -0.020 0.000 2.008 19 R CB -0.263 30.021 30.300 -0.026 0.000 1.137 19 R HN 0.442 nan 8.270 nan 0.000 0.986 20 T N 1.006 115.550 114.554 -0.017 0.000 2.841 20 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 20 T C -0.280 174.412 174.700 -0.013 0.000 1.000 20 T CA 0.111 62.211 62.100 -0.000 0.000 0.977 20 T CB 1.902 70.777 68.868 0.013 0.000 0.979 20 T HN 0.731 nan 8.240 nan 0.000 0.446 21 T N -0.731 113.828 114.554 0.009 0.000 2.916 21 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 21 T C -0.310 174.425 174.700 0.058 0.000 1.055 21 T CA -0.878 61.233 62.100 0.018 0.000 1.009 21 T CB 1.672 70.550 68.868 0.016 0.000 1.118 21 T HN 0.957 nan 8.240 nan 0.000 0.497 22 T N -0.740 113.874 114.554 0.100 0.000 3.068 22 T HA 0.683 5.033 4.350 -0.000 0.000 0.364 22 T C 0.882 175.650 174.700 0.114 0.000 1.161 22 T CA -0.044 62.119 62.100 0.105 0.000 1.155 22 T CB 0.189 69.134 68.868 0.128 0.000 1.060 22 T HN 1.899 nan 8.240 nan 0.000 0.513 23 G N 2.636 111.484 108.800 0.081 0.000 2.498 23 G HA2 0.019 3.979 3.960 -0.000 0.000 0.251 23 G HA3 0.019 3.979 3.960 -0.000 0.000 0.251 23 G C 0.901 175.850 174.900 0.082 0.000 1.170 23 G CA -0.119 45.026 45.100 0.075 0.000 0.944 23 G HN 1.583 nan 8.290 nan 0.000 0.567 24 A N -0.902 121.973 122.820 0.092 0.000 2.251 24 A HA 0.547 4.867 4.320 -0.000 0.000 0.209 24 A C 0.750 178.400 177.584 0.110 0.000 1.187 24 A CA 1.302 53.388 52.037 0.082 0.000 0.823 24 A CB -0.126 18.916 19.000 0.070 0.000 0.846 24 A HN 1.535 nan 8.150 nan 0.000 0.486 25 Y N 0.348 120.655 120.300 0.012 0.000 2.335 25 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 25 Y C -0.095 175.812 175.900 0.011 0.000 1.094 25 Y CA -1.142 56.964 58.100 0.009 0.000 1.253 25 Y CB 0.417 38.882 38.460 0.009 0.000 1.203 25 Y HN 0.132 nan 8.280 nan 0.000 0.508 26 I N 7.672 127.830 120.570 -0.686 0.000 2.269 26 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 26 I C 1.078 176.740 176.117 -0.757 0.000 1.106 26 I CA 0.028 61.026 61.300 -0.503 0.000 1.248 26 I CB 0.678 38.482 38.000 -0.327 0.000 1.444 26 I HN 0.910 nan 8.210 nan 0.000 0.497 27 A N 5.300 127.908 122.820 -0.353 0.000 1.902 27 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 27 A C 1.078 178.622 177.584 -0.067 0.000 1.181 27 A CA 1.476 53.470 52.037 -0.072 0.000 0.623 27 A CB -0.145 18.922 19.000 0.112 0.000 0.818 27 A HN 0.657 nan 8.150 nan 0.000 0.443 28 N N -1.296 117.355 118.700 -0.081 0.000 2.430 28 N HA 0.268 5.008 4.740 -0.000 0.000 0.290 28 N C 0.119 175.590 175.510 -0.065 0.000 1.063 28 N CA -0.506 52.515 53.050 -0.048 0.000 0.883 28 N CB 1.372 39.854 38.487 -0.008 0.000 1.465 28 N HN 0.354 nan 8.380 nan 0.000 0.493 29 R N 1.397 121.859 120.500 -0.064 0.000 2.397 29 R HA 0.223 4.563 4.340 -0.000 0.000 0.241 29 R C 0.112 176.392 176.300 -0.034 0.000 0.914 29 R CA 0.126 56.190 56.100 -0.059 0.000 1.071 29 R CB -0.088 30.169 30.300 -0.073 0.000 1.116 29 R HN 0.187 nan 8.270 nan 0.000 0.524 30 V N -1.966 117.936 119.914 -0.019 0.000 2.841 30 V HA 0.320 4.440 4.120 -0.000 0.000 0.363 30 V C -0.300 175.798 176.094 0.007 0.000 1.330 30 V CA -0.726 61.570 62.300 -0.006 0.000 1.207 30 V CB 0.360 32.181 31.823 -0.004 0.000 1.318 30 V HN 0.041 nan 8.190 nan 0.000 0.603 31 T N 1.851 116.409 114.554 0.007 0.000 2.926 31 T HA 0.261 4.611 4.350 -0.000 0.000 0.307 31 T C -0.261 174.459 174.700 0.033 0.000 1.059 31 T CA 0.749 62.861 62.100 0.021 0.000 1.122 31 T CB 1.148 70.027 68.868 0.019 0.000 0.972 31 T HN 0.649 nan 8.240 nan 0.000 0.545 32 D N 1.162 121.591 120.400 0.048 0.000 2.460 32 D HA 0.236 4.876 4.640 -0.000 0.000 0.232 32 D C 0.476 176.825 176.300 0.081 0.000 1.079 32 D CA -0.596 53.446 54.000 0.070 0.000 0.864 32 D CB 0.653 41.504 40.800 0.086 0.000 1.048 32 D HN 0.365 nan 8.370 nan 0.000 0.523 33 K N 2.445 122.893 120.400 0.080 0.000 2.404 33 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 33 K C 0.211 176.882 176.600 0.118 0.000 1.023 33 K CA 0.098 56.435 56.287 0.083 0.000 1.094 33 K CB 0.498 33.035 32.500 0.062 0.000 0.841 33 K HN 0.350 nan 8.250 nan 0.000 0.523 34 L N 1.798 123.119 121.223 0.165 0.000 2.264 34 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 34 L C -0.319 176.760 176.870 0.348 0.000 1.039 34 L CA -0.379 54.623 54.840 0.269 0.000 0.829 34 L CB 1.259 43.479 42.059 0.269 0.000 1.211 34 L HN -0.101 nan 8.230 nan 0.000 0.427 35 T N 2.843 117.547 114.554 0.250 0.000 2.824 35 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 35 T C -0.073 174.488 174.700 -0.232 0.000 0.995 35 T CA -0.591 61.536 62.100 0.045 0.000 1.009 35 T CB 1.894 70.795 68.868 0.054 0.000 0.955 35 T HN 0.409 nan 8.240 nan 0.000 0.452 36 R N 2.573 122.605 120.500 -0.779 0.000 2.265 36 R HA 0.370 4.710 4.340 -0.000 0.000 0.314 36 R C 0.806 176.813 176.300 -0.488 0.000 1.053 36 R CA -0.168 55.165 56.100 -1.278 0.000 0.931 36 R CB 0.617 29.944 30.300 -1.623 0.000 1.024 36 R HN 0.595 nan 8.270 nan 0.000 0.457 37 V N 0.435 120.187 119.914 -0.271 0.000 3.621 37 V HA 0.320 4.440 4.120 -0.000 0.000 0.263 37 V C -0.105 176.024 176.094 0.058 0.000 1.272 37 V CA 0.185 62.465 62.300 -0.034 0.000 1.080 37 V CB -0.263 31.629 31.823 0.115 0.000 0.816 37 V HN 0.816 nan 8.190 nan 0.000 0.451 38 H N -0.955 118.042 119.070 -0.121 0.000 3.024 38 H HA 0.330 4.886 4.556 -0.000 0.000 0.324 38 H C 0.250 175.595 175.328 0.029 0.000 1.347 38 H CA -0.148 55.886 56.048 -0.024 0.000 1.182 38 H CB 1.401 31.185 29.762 0.038 0.000 1.889 38 H HN -0.085 nan 8.280 nan 0.000 0.528 39 D N 1.558 121.708 120.400 -0.416 0.000 2.192 39 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 39 D C 0.278 176.713 176.300 0.226 0.000 1.007 39 D CA 1.771 55.707 54.000 -0.107 0.000 0.859 39 D CB 0.235 40.907 40.800 -0.214 0.000 0.936 39 D HN 0.398 nan 8.370 nan 0.000 0.447 40 K N -0.404 120.153 120.400 0.262 0.000 2.646 40 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 40 K C -0.406 176.465 176.600 0.452 0.000 1.069 40 K CA -0.138 56.385 56.287 0.394 0.000 1.067 40 K CB 1.442 34.139 32.500 0.328 0.000 0.807 40 K HN 0.034 nan 8.250 nan 0.000 0.482 41 I N 1.030 121.879 120.570 0.466 0.000 2.439 41 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 41 I C -0.856 175.495 176.117 0.390 0.000 1.023 41 I CA -0.517 61.018 61.300 0.392 0.000 1.100 41 I CB 0.647 38.814 38.000 0.279 0.000 1.238 41 I HN 0.028 nan 8.210 nan 0.000 0.445 42 W N 5.843 127.234 121.300 0.152 0.000 2.894 42 W HA 0.697 5.357 4.660 0.000 0.000 0.345 42 W C -0.064 176.512 176.519 0.096 0.000 1.152 42 W CA -0.426 56.998 57.345 0.131 0.000 1.089 42 W CB 1.483 31.006 29.460 0.105 0.000 1.454 42 W HN 0.646 nan 8.180 nan 0.000 0.589 43 C N -0.651 118.823 119.300 0.289 0.000 3.090 43 C HA 0.854 5.314 4.460 -0.000 0.000 0.305 43 C C -0.795 174.260 174.990 0.108 0.000 1.292 43 C CA -1.088 57.987 59.018 0.094 0.000 1.482 43 C CB 0.714 28.393 27.740 -0.103 0.000 1.897 43 C HN 0.638 nan 8.230 nan 0.000 0.469 44 C N 2.203 121.521 119.300 0.030 0.000 2.329 44 C HA 0.746 5.206 4.460 -0.000 0.000 0.329 44 C C 0.296 175.295 174.990 0.014 0.000 1.275 44 C CA -0.331 58.715 59.018 0.047 0.000 1.726 44 C CB 0.191 27.954 27.740 0.037 0.000 2.291 44 C HN 0.941 nan 8.230 nan 0.000 0.514 45 R N 2.056 122.581 120.500 0.043 0.000 2.393 45 R HA 0.682 5.022 4.340 -0.000 0.000 0.310 45 R C -0.285 176.039 176.300 0.040 0.000 0.968 45 R CA 0.073 56.199 56.100 0.042 0.000 0.867 45 R CB 1.775 32.115 30.300 0.067 0.000 1.124 45 R HN 0.919 nan 8.270 nan 0.000 0.450 46 S N 0.666 116.388 115.700 0.036 0.000 2.588 46 S HA 0.872 5.342 4.470 -0.000 0.000 0.275 46 S C 0.229 174.852 174.600 0.039 0.000 1.130 46 S CA -0.074 58.148 58.200 0.036 0.000 0.855 46 S CB 2.415 65.633 63.200 0.030 0.000 1.116 46 S HN 0.911 nan 8.310 nan 0.000 0.472 47 G N 1.526 110.349 108.800 0.038 0.000 2.709 47 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.228 47 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.228 47 G C 0.034 174.957 174.900 0.039 0.000 1.215 47 G CA -0.068 45.054 45.100 0.038 0.000 1.003 47 G HN 2.034 nan 8.290 nan 0.000 0.584 48 S N 1.427 117.151 115.700 0.041 0.000 2.474 48 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 48 S C 1.603 176.230 174.600 0.044 0.000 1.227 48 S CA 0.605 58.829 58.200 0.040 0.000 1.050 48 S CB 1.056 64.279 63.200 0.038 0.000 0.939 48 S HN 2.039 nan 8.310 nan 0.000 0.490 49 A N 5.705 128.550 122.820 0.042 0.000 1.877 49 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 49 A C 2.399 180.009 177.584 0.043 0.000 1.186 49 A CA 1.753 53.816 52.037 0.043 0.000 0.620 49 A CB -1.444 17.580 19.000 0.040 0.000 0.822 49 A HN 1.253 nan 8.150 nan 0.000 0.443 50 A N 0.010 122.853 122.820 0.037 0.000 1.877 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 50 A C 1.809 179.416 177.584 0.038 0.000 1.186 50 A CA 1.963 54.020 52.037 0.033 0.000 0.620 50 A CB -0.625 18.392 19.000 0.027 0.000 0.822 50 A HN 0.470 nan 8.150 nan 0.000 0.443 51 D N -0.412 120.013 120.400 0.042 0.000 2.097 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 51 D C 2.388 178.728 176.300 0.067 0.000 0.989 51 D CA 2.294 56.323 54.000 0.049 0.000 0.827 51 D CB -0.772 40.056 40.800 0.048 0.000 0.966 51 D HN 0.622 nan 8.370 nan 0.000 0.456 52 T N -1.333 113.266 114.554 0.076 0.000 2.821 52 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 52 T C 1.949 176.713 174.700 0.106 0.000 1.046 52 T CA 1.048 63.212 62.100 0.105 0.000 1.139 52 T CB -0.275 68.650 68.868 0.095 0.000 0.871 52 T HN 0.126 nan 8.240 nan 0.000 0.454 53 Q N 0.948 120.792 119.800 0.074 0.000 2.020 53 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 53 Q C 2.887 178.916 176.000 0.049 0.000 0.982 53 Q CA 1.575 57.413 55.803 0.059 0.000 0.838 53 Q CB -0.526 28.237 28.738 0.041 0.000 0.899 53 Q HN 0.721 nan 8.270 nan 0.000 0.423 54 A N 0.853 123.697 122.820 0.041 0.000 1.883 54 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 54 A C 2.023 179.626 177.584 0.030 0.000 1.186 54 A CA 1.372 53.424 52.037 0.026 0.000 0.624 54 A CB -0.752 18.261 19.000 0.022 0.000 0.822 54 A HN 0.340 nan 8.150 nan 0.000 0.444 55 I N -0.435 120.169 120.570 0.057 0.000 2.179 55 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 55 I C 3.019 179.138 176.117 0.004 0.000 1.088 55 I CA 1.066 62.397 61.300 0.052 0.000 1.357 55 I CB -0.404 37.677 38.000 0.136 0.000 1.051 55 I HN 0.374 nan 8.210 nan 0.000 0.409 56 A N 0.659 123.538 122.820 0.098 0.000 1.883 56 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 56 A C 1.932 179.515 177.584 -0.002 0.000 1.186 56 A CA 2.272 54.365 52.037 0.093 0.000 0.624 56 A CB -0.732 18.371 19.000 0.171 0.000 0.822 56 A HN 0.360 nan 8.150 nan 0.000 0.444 57 D N -0.026 120.381 120.400 0.011 0.000 2.133 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 57 D C 1.772 178.076 176.300 0.006 0.000 0.997 57 D CA 1.316 55.316 54.000 -0.001 0.000 0.840 57 D CB -0.365 40.429 40.800 -0.011 0.000 0.947 57 D HN 0.554 nan 8.370 nan 0.000 0.452 58 I N 0.104 120.676 120.570 0.002 0.000 2.286 58 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 58 I C 2.327 178.498 176.117 0.091 0.000 1.104 58 I CA 0.435 61.772 61.300 0.061 0.000 1.397 58 I CB -0.017 38.025 38.000 0.069 0.000 1.072 58 I HN -0.107 nan 8.210 nan 0.000 0.417 59 V N 0.502 120.362 119.914 -0.091 0.000 2.343 59 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 59 V C 2.470 178.522 176.094 -0.070 0.000 1.051 59 V CA 2.085 64.259 62.300 -0.209 0.000 1.036 59 V CB -0.721 30.651 31.823 -0.752 0.000 0.654 59 V HN 0.516 nan 8.190 nan 0.000 0.451 60 Q N -1.025 118.754 119.800 -0.036 0.000 2.135 60 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 60 Q C 2.224 178.262 176.000 0.065 0.000 0.981 60 Q CA 2.222 58.035 55.803 0.017 0.000 0.856 60 Q CB -0.288 28.458 28.738 0.014 0.000 0.902 60 Q HN 0.763 nan 8.270 nan 0.000 0.425 61 Y N 0.352 120.611 120.300 -0.069 0.000 2.114 61 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 61 Y C 2.120 177.954 175.900 -0.110 0.000 1.143 61 Y CA 2.114 60.150 58.100 -0.107 0.000 1.135 61 Y CB -0.609 37.748 38.460 -0.173 0.000 0.980 61 Y HN 0.263 nan 8.280 nan 0.000 0.499 62 H N 0.156 119.096 119.070 -0.216 0.000 2.352 62 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 62 H C 2.393 177.618 175.328 -0.172 0.000 1.097 62 H CA 2.112 57.993 56.048 -0.277 0.000 1.311 62 H CB -0.391 29.275 29.762 -0.160 0.000 1.377 62 H HN 0.377 nan 8.280 nan 0.000 0.504 63 L N 0.335 121.550 121.223 -0.012 0.000 2.093 63 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 63 L C 2.565 179.423 176.870 -0.020 0.000 1.085 63 L CA 1.206 56.007 54.840 -0.067 0.000 0.755 63 L CB -0.399 41.571 42.059 -0.147 0.000 0.904 63 L HN 0.292 nan 8.230 nan 0.000 0.435 64 E N 0.733 120.929 120.200 -0.007 0.000 2.106 64 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 64 E C 2.220 178.790 176.600 -0.050 0.000 0.984 64 E CA 0.976 57.389 56.400 0.022 0.000 0.806 64 E CB 0.047 29.771 29.700 0.040 0.000 0.750 64 E HN 0.289 nan 8.360 nan 0.000 0.458 65 L N 0.086 121.214 121.223 -0.158 0.000 2.072 65 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 65 L C 2.170 178.933 176.870 -0.178 0.000 1.079 65 L CA 1.602 56.315 54.840 -0.211 0.000 0.752 65 L CB -0.726 41.108 42.059 -0.374 0.000 0.906 65 L HN 0.270 nan 8.230 nan 0.000 0.436 66 Y N -0.066 120.115 120.300 -0.199 0.000 2.165 66 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 66 Y C 2.317 178.092 175.900 -0.209 0.000 1.155 66 Y CA 2.463 60.467 58.100 -0.160 0.000 1.164 66 Y CB -0.457 37.986 38.460 -0.028 0.000 0.978 66 Y HN 0.186 nan 8.280 nan 0.000 0.513 67 T N -0.775 113.817 114.554 0.064 0.000 2.867 67 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 67 T C 1.988 176.634 174.700 -0.090 0.000 1.057 67 T CA 1.475 63.599 62.100 0.040 0.000 1.136 67 T CB -0.325 68.625 68.868 0.137 0.000 0.874 67 T HN 0.320 nan 8.240 nan 0.000 0.466 68 S N 1.326 116.944 115.700 -0.137 0.000 2.423 68 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 68 S C 2.076 176.523 174.600 -0.255 0.000 1.014 68 S CA 0.937 59.047 58.200 -0.150 0.000 0.965 68 S CB -0.145 62.974 63.200 -0.135 0.000 0.785 68 S HN 0.586 nan 8.310 nan 0.000 0.495 69 Q N -1.330 118.177 119.800 -0.488 0.000 2.387 69 Q HA 0.207 4.547 4.340 -0.000 0.000 0.212 69 Q C -0.149 175.440 176.000 -0.686 0.000 0.925 69 Q CA 0.498 55.861 55.803 -0.733 0.000 0.901 69 Q CB 0.351 28.306 28.738 -1.305 0.000 1.020 69 Q HN 0.562 nan 8.270 nan 0.000 0.545 73 T N 3.260 117.939 114.554 0.210 0.000 2.871 73 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 73 T C -1.828 173.008 174.700 0.227 0.000 0.998 73 T CA 0.210 62.447 62.100 0.228 0.000 1.162 73 T CB 0.826 69.832 68.868 0.230 0.000 0.947 73 T HN 0.469 nan 8.240 nan 0.000 0.536 74 P HA 0.266 nan 4.420 nan 0.000 0.282 74 P C -0.237 176.994 177.300 -0.114 0.000 1.249 74 P CA -0.672 62.302 63.100 -0.210 0.000 0.806 74 P CB 0.908 32.192 31.700 -0.693 0.000 0.984 75 S N 0.816 116.449 115.700 -0.112 0.000 2.624 75 S HA 0.111 4.581 4.470 -0.000 0.000 0.263 75 S C 1.275 175.841 174.600 -0.056 0.000 1.287 75 S CA -0.055 58.117 58.200 -0.046 0.000 0.990 75 S CB -0.336 62.843 63.200 -0.036 0.000 0.950 75 S HN 0.461 nan 8.310 nan 0.000 0.561 76 T N 0.491 115.058 114.554 0.022 0.000 2.915 76 T HA -0.048 4.301 4.350 -0.000 0.000 0.269 76 T C 1.600 176.255 174.700 -0.075 0.000 1.071 76 T CA 1.433 63.575 62.100 0.071 0.000 1.132 76 T CB -0.412 68.582 68.868 0.209 0.000 0.878 76 T HN 0.807 nan 8.240 nan 0.000 0.479 77 E N 0.502 120.623 120.200 -0.132 0.000 2.150 77 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 77 E C 1.904 178.291 176.600 -0.354 0.000 0.985 77 E CA 1.018 57.163 56.400 -0.424 0.000 0.814 77 E CB 0.041 29.639 29.700 -0.170 0.000 0.752 77 E HN 0.341 nan 8.360 nan 0.000 0.466 78 T N 0.159 114.567 114.554 -0.243 0.000 2.904 78 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 78 T C 1.694 176.248 174.700 -0.243 0.000 1.059 78 T CA 0.953 62.896 62.100 -0.262 0.000 1.137 78 T CB -0.047 68.602 68.868 -0.365 0.000 0.879 78 T HN 0.280 nan 8.240 nan 0.000 0.467 79 A N 1.271 123.981 122.820 -0.185 0.000 1.929 79 A HA 0.309 4.629 4.320 -0.000 0.000 0.216 79 A C 2.588 180.214 177.584 0.071 0.000 1.176 79 A CA 1.490 53.494 52.037 -0.055 0.000 0.628 79 A CB -0.908 18.120 19.000 0.047 0.000 0.816 79 A HN 0.471 nan 8.150 nan 0.000 0.444 80 A N -0.762 122.008 122.820 -0.084 0.000 1.969 80 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 80 A C 2.436 179.975 177.584 -0.074 0.000 1.169 80 A CA 2.031 54.009 52.037 -0.098 0.000 0.635 80 A CB -0.792 17.900 19.000 -0.513 0.000 0.810 80 A HN 0.534 nan 8.150 nan 0.000 0.445 81 S N -0.705 114.896 115.700 -0.165 0.000 2.368 81 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 81 S C 1.893 176.434 174.600 -0.098 0.000 1.029 81 S CA 1.534 59.651 58.200 -0.139 0.000 0.988 81 S CB -0.399 62.700 63.200 -0.168 0.000 0.838 81 S HN 0.282 nan 8.310 nan 0.000 0.462 82 V N 1.049 120.890 119.914 -0.122 0.000 2.358 82 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 82 V C 2.065 178.084 176.094 -0.124 0.000 1.047 82 V CA 1.786 63.975 62.300 -0.185 0.000 1.035 82 V CB -0.846 30.811 31.823 -0.276 0.000 0.658 82 V HN 0.482 nan 8.190 nan 0.000 0.452 83 F N 0.640 120.548 119.950 -0.072 0.000 2.126 83 F HA -0.178 4.349 4.527 0.000 0.000 0.299 83 F C 2.505 178.296 175.800 -0.014 0.000 1.096 83 F CA 2.094 60.079 58.000 -0.025 0.000 1.255 83 F CB -0.382 38.610 39.000 -0.014 0.000 0.997 83 F HN 0.020 nan 8.300 nan 0.000 0.479 84 K N 0.591 121.088 120.400 0.162 0.000 2.026 84 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 84 K C 2.066 178.718 176.600 0.087 0.000 1.048 84 K CA 1.775 58.116 56.287 0.091 0.000 0.929 84 K CB -0.319 32.181 32.500 0.001 0.000 0.713 84 K HN 0.150 nan 8.250 nan 0.000 0.439 85 E N 1.051 121.270 120.200 0.032 0.000 2.049 85 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 85 E C 2.131 178.775 176.600 0.073 0.000 1.007 85 E CA 1.598 58.021 56.400 0.038 0.000 0.809 85 E CB -0.278 29.398 29.700 -0.041 0.000 0.749 85 E HN 0.337 nan 8.360 nan 0.000 0.450 86 L N -0.590 120.656 121.223 0.039 0.000 2.017 86 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 86 L C 2.668 179.587 176.870 0.081 0.000 1.073 86 L CA 1.288 56.156 54.840 0.047 0.000 0.745 86 L CB -0.610 41.463 42.059 0.023 0.000 0.894 86 L HN 0.313 nan 8.230 nan 0.000 0.432 87 C N -1.337 118.036 119.300 0.121 0.000 2.425 87 C HA -0.213 4.247 4.460 -0.000 0.000 0.277 87 C C 2.744 177.812 174.990 0.129 0.000 1.280 87 C CA 0.578 59.672 59.018 0.127 0.000 1.744 87 C CB -0.770 27.062 27.740 0.153 0.000 1.989 87 C HN 0.517 nan 8.230 nan 0.000 0.491 88 Y N 1.675 121.990 120.300 0.025 0.000 2.176 88 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 88 Y C 2.435 178.342 175.900 0.011 0.000 1.122 88 Y CA 1.739 59.848 58.100 0.014 0.000 1.128 88 Y CB -0.244 38.217 38.460 0.002 0.000 1.005 88 Y HN 0.103 nan 8.280 nan 0.000 0.509 89 E N 0.603 120.808 120.200 0.008 0.000 2.209 89 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 89 E C 0.540 177.080 176.600 -0.100 0.000 0.993 89 E CA 1.246 57.600 56.400 -0.075 0.000 0.819 89 E CB -0.223 29.498 29.700 0.035 0.000 0.745 89 E HN 0.499 nan 8.360 nan 0.000 0.477 90 N N -0.107 118.559 118.700 -0.057 0.000 2.338 90 N HA 0.012 4.752 4.740 -0.000 0.000 0.251 90 N C 0.666 176.151 175.510 -0.042 0.000 1.199 90 N CA 0.053 53.078 53.050 -0.041 0.000 0.879 90 N CB 0.608 39.093 38.487 -0.003 0.000 1.159 90 N HN 0.238 nan 8.380 nan 0.000 0.514 91 K N -0.271 120.080 120.400 -0.082 0.000 2.218 91 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 91 K C 0.240 176.816 176.600 -0.040 0.000 1.046 91 K CA 0.955 57.209 56.287 -0.055 0.000 0.933 91 K CB 0.095 32.537 32.500 -0.096 0.000 0.728 91 K HN -0.068 nan 8.250 nan 0.000 0.454 95 L N 0.626 121.857 121.223 0.012 0.000 2.354 95 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 95 L C -0.292 176.595 176.870 0.029 0.000 1.008 95 L CA -0.442 54.414 54.840 0.026 0.000 0.819 95 L CB 2.442 44.523 42.059 0.037 0.000 1.339 95 L HN -0.182 nan 8.230 nan 0.000 0.420 96 T N 1.792 116.367 114.554 0.036 0.000 3.209 96 T HA 0.606 4.956 4.350 -0.000 0.000 0.366 96 T C -0.665 174.062 174.700 0.045 0.000 1.293 96 T CA -0.399 61.722 62.100 0.036 0.000 1.417 96 T CB 0.942 69.828 68.868 0.030 0.000 1.013 96 T HN 0.614 nan 8.240 nan 0.000 0.572 97 A N 1.570 124.422 122.820 0.054 0.000 2.375 97 A HA 0.817 5.137 4.320 -0.000 0.000 0.295 97 A C 0.185 177.805 177.584 0.059 0.000 1.066 97 A CA -0.831 51.244 52.037 0.064 0.000 0.722 97 A CB 1.190 20.242 19.000 0.087 0.000 1.206 97 A HN 0.703 nan 8.150 nan 0.000 0.435 98 G N 2.413 111.240 108.800 0.045 0.000 2.384 98 G HA2 0.559 4.519 3.960 -0.000 0.000 0.316 98 G HA3 0.559 4.519 3.960 -0.000 0.000 0.316 98 G C -0.575 174.332 174.900 0.012 0.000 1.160 98 G CA -0.247 44.873 45.100 0.034 0.000 0.936 98 G HN 0.521 nan 8.290 nan 0.000 0.455 99 I N 2.881 123.442 120.570 -0.016 0.000 2.509 99 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 99 I C -0.298 175.746 176.117 -0.120 0.000 1.020 99 I CA -0.924 60.313 61.300 -0.106 0.000 1.088 99 I CB 2.044 39.899 38.000 -0.241 0.000 1.267 99 I HN 0.306 nan 8.210 nan 0.000 0.430 100 I N 5.812 126.310 120.570 -0.120 0.000 2.389 100 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 100 I C -0.416 175.643 176.117 -0.097 0.000 0.999 100 I CA -0.821 60.437 61.300 -0.069 0.000 1.129 100 I CB 2.014 40.004 38.000 -0.018 0.000 1.288 100 I HN 0.121 nan 8.210 nan 0.000 0.444 101 V N 5.693 125.570 119.914 -0.061 0.000 2.394 101 V HA 0.726 4.846 4.120 -0.000 0.000 0.282 101 V C 0.238 176.414 176.094 0.136 0.000 1.031 101 V CA -0.425 61.867 62.300 -0.013 0.000 0.881 101 V CB 1.331 33.142 31.823 -0.020 0.000 0.982 101 V HN 0.823 nan 8.190 nan 0.000 0.451 102 A N 3.678 126.599 122.820 0.168 0.000 2.374 102 A HA 0.974 5.294 4.320 -0.000 0.000 0.305 102 A C -0.048 177.685 177.584 0.248 0.000 1.053 102 A CA -0.094 52.059 52.037 0.193 0.000 0.726 102 A CB 1.851 20.950 19.000 0.166 0.000 1.229 102 A HN 1.180 nan 8.150 nan 0.000 0.431 103 G N -0.202 108.738 108.800 0.234 0.000 2.718 103 G HA2 0.527 4.487 3.960 -0.000 0.000 0.295 103 G HA3 0.527 4.487 3.960 -0.000 0.000 0.295 103 G C -1.978 173.058 174.900 0.227 0.000 1.421 103 G CA -0.448 44.807 45.100 0.258 0.000 0.902 103 G HN 0.982 nan 8.290 nan 0.000 0.501 104 Y N 1.372 121.750 120.300 0.130 0.000 2.328 104 Y HA 0.562 5.112 4.550 -0.000 0.000 0.337 104 Y C 0.155 176.107 175.900 0.087 0.000 0.966 104 Y CA -0.476 57.672 58.100 0.079 0.000 1.136 104 Y CB 2.079 40.569 38.460 0.049 0.000 1.170 104 Y HN 0.721 nan 8.280 nan 0.000 0.470 105 D N 1.555 121.597 120.400 -0.596 0.000 3.300 105 D HA 0.133 4.773 4.640 -0.000 0.000 0.214 105 D C 0.422 176.286 176.300 -0.727 0.000 1.227 105 D CA 0.653 54.413 54.000 -0.401 0.000 1.341 105 D CB 0.379 41.067 40.800 -0.187 0.000 0.921 105 D HN 0.642 nan 8.370 nan 0.000 0.175 106 N N 0.489 119.106 118.700 -0.138 0.000 2.696 106 N HA -0.361 4.379 4.740 -0.000 0.000 0.241 106 N C 0.535 175.933 175.510 -0.186 0.000 1.107 106 N CA 1.715 54.690 53.050 -0.124 0.000 0.932 106 N CB -0.535 37.906 38.487 -0.077 0.000 1.163 106 N HN 0.563 nan 8.380 nan 0.000 0.595 107 K N -1.280 118.908 120.400 -0.353 0.000 1.957 107 K HA -0.231 4.089 4.320 -0.000 0.000 0.155 107 K C 0.352 176.745 176.600 -0.344 0.000 1.342 107 K CA 1.868 57.909 56.287 -0.411 0.000 0.382 107 K CB -1.588 30.830 32.500 -0.137 0.000 0.664 107 K HN 0.294 nan 8.250 nan 0.000 0.799 108 G N 1.249 109.992 108.800 -0.095 0.000 2.367 108 G HA2 0.531 4.491 3.960 -0.000 0.000 0.314 108 G HA3 0.531 4.491 3.960 -0.000 0.000 0.314 108 G C -1.137 173.758 174.900 -0.008 0.000 1.130 108 G CA -0.256 44.846 45.100 0.005 0.000 0.864 108 G HN 0.433 nan 8.290 nan 0.000 0.486 109 E N 0.105 120.320 120.200 0.026 0.000 2.314 109 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 109 E C -1.443 175.137 176.600 -0.033 0.000 0.884 109 E CA -0.739 55.640 56.400 -0.035 0.000 0.753 109 E CB 3.170 32.877 29.700 0.012 0.000 1.213 109 E HN 0.245 nan 8.360 nan 0.000 0.432 110 V N 3.066 122.858 119.914 -0.204 0.000 2.525 110 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 110 V C -1.609 174.290 176.094 -0.324 0.000 1.034 110 V CA -0.714 61.505 62.300 -0.135 0.000 0.863 110 V CB 0.932 32.724 31.823 -0.051 0.000 0.999 110 V HN 0.569 nan 8.190 nan 0.000 0.423 111 Y N 1.979 122.280 120.300 0.002 0.000 2.350 111 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 111 Y C 0.502 176.389 175.900 -0.021 0.000 0.961 111 Y CA -0.534 57.561 58.100 -0.007 0.000 1.100 111 Y CB 2.256 40.708 38.460 -0.014 0.000 1.179 111 Y HN 0.514 nan 8.280 nan 0.000 0.454 112 T N 4.941 119.573 114.554 0.129 0.000 2.829 112 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 112 T C -0.656 174.121 174.700 0.129 0.000 0.990 112 T CA -0.489 61.663 62.100 0.087 0.000 1.028 112 T CB 0.167 69.061 68.868 0.045 0.000 0.951 112 T HN 0.537 nan 8.240 nan 0.000 0.460 113 I N 8.314 128.927 120.570 0.072 0.000 2.464 113 I HA 0.326 4.496 4.170 -0.000 0.000 0.277 113 I C -2.052 174.115 176.117 0.084 0.000 1.040 113 I CA -2.184 59.163 61.300 0.078 0.000 1.153 113 I CB 1.843 39.867 38.000 0.040 0.000 1.274 113 I HN 0.461 nan 8.210 nan 0.000 0.469 114 P HA 0.126 nan 4.420 nan 0.000 0.279 114 P C 0.986 178.340 177.300 0.089 0.000 1.282 114 P CA -0.525 62.633 63.100 0.097 0.000 0.788 114 P CB 1.489 33.255 31.700 0.109 0.000 1.139 115 L N 1.041 122.306 121.223 0.070 0.000 2.011 115 L HA -0.211 4.129 4.340 -0.000 0.000 0.225 115 L C 2.825 179.741 176.870 0.077 0.000 1.084 115 L CA 2.907 57.785 54.840 0.063 0.000 0.791 115 L CB -2.280 39.806 42.059 0.045 0.000 0.898 115 L HN 0.646 nan 8.230 nan 0.000 0.440 116 G N -2.294 106.560 108.800 0.089 0.000 2.475 116 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 116 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 116 G C 1.193 176.192 174.900 0.165 0.000 1.125 116 G CA 1.162 46.328 45.100 0.110 0.000 0.755 116 G HN 0.919 nan 8.290 nan 0.000 0.565 117 G N -1.231 107.667 108.800 0.163 0.000 2.159 117 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.170 117 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.170 117 G C 0.429 175.405 174.900 0.127 0.000 1.007 117 G CA 0.678 45.899 45.100 0.203 0.000 0.672 117 G HN 1.426 nan 8.290 nan 0.000 0.507 118 S N -0.805 114.937 115.700 0.071 0.000 2.669 118 S HA 0.828 5.298 4.470 -0.000 0.000 0.270 118 S C 0.159 174.651 174.600 -0.180 0.000 1.225 118 S CA -0.113 58.038 58.200 -0.082 0.000 0.991 118 S CB 2.522 65.696 63.200 -0.043 0.000 0.987 118 S HN 1.275 nan 8.310 nan 0.000 0.552 119 V N 1.250 120.933 119.914 -0.386 0.000 2.680 119 V HA 0.568 4.688 4.120 -0.000 0.000 0.309 119 V C -0.828 174.915 176.094 -0.584 0.000 1.052 119 V CA -0.738 61.382 62.300 -0.301 0.000 0.908 119 V CB 1.449 33.196 31.823 -0.127 0.000 1.001 119 V HN 0.977 nan 8.190 nan 0.000 0.431 120 H N 2.303 121.420 119.070 0.079 0.000 2.840 120 H HA 0.407 4.963 4.556 -0.000 0.000 0.340 120 H C -0.828 174.514 175.328 0.023 0.000 1.004 120 H CA -0.697 55.375 56.048 0.040 0.000 1.288 120 H CB 2.420 32.178 29.762 -0.007 0.000 1.607 120 H HN 0.660 nan 8.280 nan 0.000 0.522 121 K N 4.417 124.858 120.400 0.069 0.000 2.258 121 K HA 0.519 4.839 4.320 -0.000 0.000 0.284 121 K C -0.973 175.538 176.600 -0.150 0.000 1.051 121 K CA -0.305 55.864 56.287 -0.196 0.000 0.923 121 K CB 0.537 32.898 32.500 -0.231 0.000 1.046 121 K HN 0.464 nan 8.250 nan 0.000 0.474 122 L N 4.738 125.838 121.223 -0.205 0.000 2.409 122 L HA 0.387 4.727 4.340 -0.000 0.000 0.255 122 L C -2.041 174.748 176.870 -0.134 0.000 1.027 122 L CA -2.229 52.516 54.840 -0.159 0.000 0.834 122 L CB 2.105 44.041 42.059 -0.206 0.000 1.426 122 L HN 0.457 nan 8.230 nan 0.000 0.411 123 P HA -0.075 nan 4.420 nan 0.000 0.217 123 P C -1.182 176.136 177.300 0.030 0.000 1.151 123 P CA 1.280 64.411 63.100 0.052 0.000 0.828 123 P CB 0.136 31.940 31.700 0.174 0.000 0.788 124 Y N -3.648 116.446 120.300 -0.345 0.000 2.656 124 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 124 Y C -1.903 173.866 175.900 -0.218 0.000 1.179 124 Y CA -1.890 56.040 58.100 -0.282 0.000 1.050 124 Y CB 0.658 38.839 38.460 -0.465 0.000 1.308 124 Y HN -0.143 nan 8.280 nan 0.000 0.456 125 A N 2.609 125.283 122.820 -0.243 0.000 2.549 125 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 125 A C -1.537 175.951 177.584 -0.160 0.000 1.061 125 A CA -0.627 51.214 52.037 -0.327 0.000 0.690 125 A CB 1.373 20.264 19.000 -0.181 0.000 1.287 125 A HN 1.292 nan 8.150 nan 0.000 0.402 126 I N -1.474 118.965 120.570 -0.218 0.000 2.647 126 I HA 0.971 5.141 4.170 -0.000 0.000 0.295 126 I C -0.272 175.781 176.117 -0.108 0.000 1.078 126 I CA -0.882 60.333 61.300 -0.143 0.000 1.048 126 I CB 2.125 40.004 38.000 -0.202 0.000 1.239 126 I HN 1.062 nan 8.210 nan 0.000 0.421 127 A N 3.378 126.174 122.820 -0.040 0.000 2.588 127 A HA 1.024 5.344 4.320 -0.000 0.000 0.290 127 A C -0.170 177.426 177.584 0.020 0.000 1.136 127 A CA -0.396 51.643 52.037 0.002 0.000 0.681 127 A CB 1.028 20.030 19.000 0.003 0.000 1.282 127 A HN 2.293 nan 8.150 nan 0.000 0.421 128 G N -0.948 107.870 108.800 0.030 0.000 2.619 128 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 128 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 128 G C 0.729 175.647 174.900 0.031 0.000 1.256 128 G CA 0.387 45.507 45.100 0.033 0.000 0.826 128 G HN 2.188 nan 8.290 nan 0.000 0.619 129 S N -0.499 115.220 115.700 0.032 0.000 2.370 129 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 129 S C 2.626 177.231 174.600 0.008 0.000 1.033 129 S CA 2.229 60.438 58.200 0.013 0.000 1.011 129 S CB -0.698 62.534 63.200 0.053 0.000 0.852 129 S HN 2.245 nan 8.310 nan 0.000 0.457 130 G N 1.747 110.616 108.800 0.115 0.000 2.470 130 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 130 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 130 G C 1.660 176.666 174.900 0.176 0.000 1.121 130 G CA 1.130 46.380 45.100 0.248 0.000 0.766 130 G HN 0.778 nan 8.290 nan 0.000 0.553 131 S N 1.236 116.983 115.700 0.078 0.000 2.399 131 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 131 S C 2.450 177.162 174.600 0.185 0.000 1.022 131 S CA 2.147 60.399 58.200 0.086 0.000 0.983 131 S CB -1.135 62.097 63.200 0.054 0.000 0.803 131 S HN 0.528 nan 8.310 nan 0.000 0.480 132 T N -0.393 114.171 114.554 0.017 0.000 2.778 132 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 132 T C 1.311 175.972 174.700 -0.065 0.000 1.050 132 T CA 1.255 63.296 62.100 -0.098 0.000 1.137 132 T CB -0.995 67.570 68.868 -0.504 0.000 0.860 132 T HN 0.421 nan 8.240 nan 0.000 0.468 133 F N 1.851 121.901 119.950 0.166 0.000 2.661 133 F HA 0.345 4.872 4.527 -0.000 0.000 0.298 133 F C 1.869 177.753 175.800 0.141 0.000 1.137 133 F CA -0.510 57.550 58.000 0.100 0.000 1.454 133 F CB -0.529 38.535 39.000 0.106 0.000 1.103 133 F HN 0.366 nan 8.300 nan 0.000 0.577 134 I N -5.252 115.512 120.570 0.323 0.000 3.936 134 I HA 0.172 4.342 4.170 -0.000 0.000 0.330 134 I C 1.168 177.425 176.117 0.234 0.000 1.509 134 I CA -0.183 61.272 61.300 0.259 0.000 1.126 134 I CB -0.773 37.321 38.000 0.157 0.000 1.115 134 I HN -0.090 nan 8.210 nan 0.000 0.424 135 Y N 2.616 122.997 120.300 0.135 0.000 2.145 135 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 135 Y C 2.713 178.707 175.900 0.157 0.000 1.145 135 Y CA 2.229 60.402 58.100 0.122 0.000 1.148 135 Y CB -0.343 38.146 38.460 0.048 0.000 0.981 135 Y HN 0.327 nan 8.280 nan 0.000 0.507 136 G N -1.130 107.851 108.800 0.302 0.000 2.453 136 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.215 136 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.215 136 G C 1.493 176.527 174.900 0.223 0.000 1.201 136 G CA 1.110 46.342 45.100 0.221 0.000 0.784 136 G HN 0.451 nan 8.290 nan 0.000 0.545 137 Y N 1.017 121.408 120.300 0.153 0.000 2.053 137 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 137 Y C 3.059 179.081 175.900 0.204 0.000 1.159 137 Y CA 1.955 60.148 58.100 0.155 0.000 1.125 137 Y CB -0.709 37.836 38.460 0.142 0.000 0.969 137 Y HN 0.268 nan 8.280 nan 0.000 0.492 138 C N 0.071 119.595 119.300 0.373 0.000 2.413 138 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 138 C C 2.479 177.665 174.990 0.327 0.000 1.248 138 C CA 1.537 60.802 59.018 0.411 0.000 1.742 138 C CB -1.322 26.651 27.740 0.390 0.000 2.017 138 C HN 0.709 nan 8.230 nan 0.000 0.481 139 D N 0.375 120.934 120.400 0.266 0.000 2.178 139 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 139 D C 2.218 178.592 176.300 0.123 0.000 0.974 139 D CA 1.106 55.245 54.000 0.232 0.000 0.841 139 D CB -0.007 40.913 40.800 0.199 0.000 0.953 139 D HN 0.308 nan 8.370 nan 0.000 0.478 140 K N -0.203 120.224 120.400 0.045 0.000 2.243 140 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 140 K C 1.096 177.626 176.600 -0.116 0.000 1.051 140 K CA 0.579 56.843 56.287 -0.037 0.000 0.970 140 K CB -0.064 32.398 32.500 -0.064 0.000 0.755 140 K HN 0.204 nan 8.250 nan 0.000 0.465 141 N N -0.385 118.222 118.700 -0.154 0.000 2.254 141 N HA 0.032 4.772 4.740 -0.000 0.000 0.190 141 N C -0.171 175.103 175.510 -0.393 0.000 1.107 141 N CA -0.236 52.680 53.050 -0.223 0.000 0.869 141 N CB 0.209 38.542 38.487 -0.256 0.000 0.983 141 N HN -0.006 nan 8.380 nan 0.000 0.487 142 F N 2.072 121.684 119.950 -0.564 0.000 2.443 142 F HA 0.387 4.914 4.527 -0.000 0.000 0.353 142 F C 0.032 175.530 175.800 -0.503 0.000 1.101 142 F CA -0.505 56.939 58.000 -0.925 0.000 1.226 142 F CB 0.506 38.919 39.000 -0.979 0.000 1.140 142 F HN -0.220 nan 8.300 nan 0.000 0.557 143 R N 4.148 123.705 120.500 -1.571 0.000 2.673 143 R HA 0.281 4.621 4.340 -0.000 0.000 0.281 143 R C -1.053 174.431 176.300 -1.360 0.000 0.991 143 R CA -1.045 54.393 56.100 -1.104 0.000 0.896 143 R CB 2.060 32.002 30.300 -0.596 0.000 1.201 143 R HN 0.660 nan 8.270 nan 0.000 0.457 144 E N 1.002 120.739 120.200 -0.771 0.000 2.373 144 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 144 E C -0.404 176.058 176.600 -0.230 0.000 1.073 144 E CA -0.091 56.071 56.400 -0.397 0.000 0.894 144 E CB 0.511 30.148 29.700 -0.105 0.000 1.008 144 E HN 0.573 nan 8.360 nan 0.000 0.420 145 N N 0.957 119.605 118.700 -0.087 0.000 2.747 145 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 145 N C -0.576 174.926 175.510 -0.013 0.000 1.107 145 N CA -0.077 52.958 53.050 -0.025 0.000 0.707 145 N CB -0.998 37.465 38.487 -0.040 0.000 1.054 145 N HN 0.394 nan 8.380 nan 0.000 0.555 146 M N 0.401 119.987 119.600 -0.022 0.000 2.157 146 M HA 0.147 4.627 4.480 -0.000 0.000 0.304 146 M C 1.233 177.602 176.300 0.116 0.000 1.171 146 M CA 0.089 55.368 55.300 -0.036 0.000 1.157 146 M CB 0.490 33.009 32.600 -0.134 0.000 1.403 146 M HN 0.268 nan 8.290 nan 0.000 0.473 147 S N -0.110 115.607 115.700 0.028 0.000 2.669 147 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 147 S C 0.733 175.242 174.600 -0.151 0.000 1.225 147 S CA -0.844 57.394 58.200 0.063 0.000 0.991 147 S CB 1.368 64.573 63.200 0.008 0.000 0.987 147 S HN 0.802 nan 8.310 nan 0.000 0.552 148 K N 0.940 121.228 120.400 -0.185 0.000 2.044 148 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 148 K C 1.753 178.143 176.600 -0.350 0.000 1.049 148 K CA 2.171 58.123 56.287 -0.558 0.000 0.927 148 K CB -0.472 31.909 32.500 -0.198 0.000 0.713 148 K HN 0.821 nan 8.250 nan 0.000 0.443 149 E N 0.529 120.628 120.200 -0.168 0.000 2.077 149 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 149 E C 1.981 178.522 176.600 -0.098 0.000 0.989 149 E CA 1.577 57.913 56.400 -0.108 0.000 0.800 149 E CB -0.056 29.607 29.700 -0.061 0.000 0.746 149 E HN 0.456 nan 8.360 nan 0.000 0.452 150 E N 0.430 120.566 120.200 -0.107 0.000 2.072 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 150 E C 2.124 178.689 176.600 -0.059 0.000 0.985 150 E CA 1.517 57.868 56.400 -0.082 0.000 0.801 150 E CB -0.124 29.515 29.700 -0.101 0.000 0.750 150 E HN 0.204 nan 8.360 nan 0.000 0.452 151 T N 0.965 115.432 114.554 -0.145 0.000 2.746 151 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 151 T C 2.122 176.818 174.700 -0.007 0.000 1.039 151 T CA 0.966 63.015 62.100 -0.086 0.000 1.142 151 T CB -0.202 68.455 68.868 -0.351 0.000 0.866 151 T HN -0.026 nan 8.240 nan 0.000 0.444 152 V N 1.975 121.828 119.914 -0.102 0.000 2.490 152 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 152 V C 2.272 178.390 176.094 0.040 0.000 1.061 152 V CA 1.644 63.917 62.300 -0.045 0.000 1.064 152 V CB -0.546 31.231 31.823 -0.076 0.000 0.670 152 V HN 0.410 nan 8.190 nan 0.000 0.461 153 D N -0.667 119.774 120.400 0.069 0.000 2.123 153 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 153 D C 1.841 178.296 176.300 0.258 0.000 0.976 153 D CA 0.989 55.083 54.000 0.156 0.000 0.831 153 D CB -0.267 40.580 40.800 0.077 0.000 0.974 153 D HN 0.419 nan 8.370 nan 0.000 0.469 154 F N 1.611 121.591 119.950 0.051 0.000 2.069 154 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 154 F C 2.122 178.009 175.800 0.146 0.000 1.113 154 F CA 1.192 59.252 58.000 0.100 0.000 1.214 154 F CB -0.513 38.512 39.000 0.041 0.000 0.978 154 F HN -0.117 nan 8.300 nan 0.000 0.474 155 I N 0.181 120.757 120.570 0.010 0.000 2.226 155 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 155 I C 2.524 178.594 176.117 -0.078 0.000 1.100 155 I CA 1.706 62.935 61.300 -0.117 0.000 1.374 155 I CB -0.573 37.418 38.000 -0.015 0.000 1.057 155 I HN 0.147 nan 8.210 nan 0.000 0.413 156 K N 0.337 120.739 120.400 0.004 0.000 2.057 156 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 156 K C 2.142 178.687 176.600 -0.092 0.000 1.049 156 K CA 1.645 57.915 56.287 -0.029 0.000 0.931 156 K CB -0.067 32.437 32.500 0.006 0.000 0.714 156 K HN 0.300 nan 8.250 nan 0.000 0.440 157 H N -0.406 118.612 119.070 -0.087 0.000 2.363 157 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 157 H C 2.212 177.345 175.328 -0.325 0.000 1.074 157 H CA 1.740 57.700 56.048 -0.147 0.000 1.354 157 H CB -0.045 29.709 29.762 -0.012 0.000 1.397 157 H HN 0.138 nan 8.280 nan 0.000 0.516 158 S N 0.228 115.799 115.700 -0.216 0.000 2.343 158 S HA -0.121 4.349 4.470 -0.000 0.000 0.219 158 S C 2.240 176.727 174.600 -0.189 0.000 1.033 158 S CA 1.150 59.170 58.200 -0.300 0.000 1.014 158 S CB -0.406 62.596 63.200 -0.329 0.000 0.915 158 S HN 0.267 nan 8.310 nan 0.000 0.435 159 L N 1.953 123.089 121.223 -0.145 0.000 2.187 159 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 159 L C 2.681 179.492 176.870 -0.099 0.000 1.100 159 L CA 1.339 56.125 54.840 -0.091 0.000 0.765 159 L CB -0.897 41.117 42.059 -0.074 0.000 0.904 159 L HN 0.449 nan 8.230 nan 0.000 0.437 160 S N -1.322 114.288 115.700 -0.149 0.000 2.402 160 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 160 S C 1.922 176.420 174.600 -0.170 0.000 1.021 160 S CA 0.521 58.618 58.200 -0.171 0.000 0.974 160 S CB -0.164 62.899 63.200 -0.227 0.000 0.800 160 S HN 0.384 nan 8.310 nan 0.000 0.484 161 Q N 1.411 121.121 119.800 -0.150 0.000 2.083 161 Q HA 0.182 4.522 4.340 -0.000 0.000 0.198 161 Q C 2.636 178.682 176.000 0.078 0.000 0.969 161 Q CA 1.519 57.289 55.803 -0.055 0.000 0.838 161 Q CB -0.972 27.740 28.738 -0.044 0.000 0.900 161 Q HN 0.684 nan 8.270 nan 0.000 0.436 162 A N 1.195 124.066 122.820 0.086 0.000 1.851 162 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 162 A C 2.178 179.830 177.584 0.113 0.000 1.195 162 A CA 1.489 53.640 52.037 0.191 0.000 0.622 162 A CB -0.896 18.179 19.000 0.125 0.000 0.831 162 A HN 0.338 nan 8.150 nan 0.000 0.444 163 I N -0.365 120.206 120.570 0.002 0.000 2.264 163 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 163 I C 2.532 178.568 176.117 -0.136 0.000 1.111 163 I CA 1.948 63.219 61.300 -0.049 0.000 1.382 163 I CB -0.265 37.687 38.000 -0.080 0.000 1.060 163 I HN 0.454 nan 8.210 nan 0.000 0.418 164 K N 0.596 120.848 120.400 -0.247 0.000 2.057 164 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 164 K C 1.899 178.108 176.600 -0.652 0.000 1.049 164 K CA 1.860 57.837 56.287 -0.516 0.000 0.931 164 K CB -0.190 31.858 32.500 -0.753 0.000 0.714 164 K HN 0.310 nan 8.250 nan 0.000 0.440 165 W N 0.600 121.739 121.300 -0.267 0.000 2.630 165 W HA 0.107 4.767 4.660 -0.000 0.000 0.271 165 W C 0.189 176.421 176.519 -0.479 0.000 1.244 165 W CA -0.532 56.502 57.345 -0.519 0.000 1.353 165 W CB 0.158 29.027 29.460 -0.986 0.000 1.080 165 W HN 0.063 nan 8.180 nan 0.000 0.594 166 D N -0.353 120.055 120.400 0.014 0.000 2.347 166 D HA 0.222 4.862 4.640 -0.000 0.000 0.235 166 D C 1.495 177.858 176.300 0.105 0.000 1.149 166 D CA 0.156 54.292 54.000 0.227 0.000 0.850 166 D CB 1.373 42.442 40.800 0.449 0.000 1.061 166 D HN 0.055 nan 8.370 nan 0.000 0.487 167 G N 2.152 111.007 108.800 0.091 0.000 2.498 167 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 167 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 167 G C 1.274 176.201 174.900 0.045 0.000 1.119 167 G CA 0.255 45.382 45.100 0.045 0.000 0.766 167 G HN 0.498 nan 8.290 nan 0.000 0.552 168 S N -0.042 115.705 115.700 0.078 0.000 2.562 168 S HA 0.210 4.680 4.470 -0.000 0.000 0.221 168 S C 0.905 175.533 174.600 0.046 0.000 0.975 168 S CA -0.088 58.148 58.200 0.060 0.000 0.918 168 S CB 0.228 63.474 63.200 0.076 0.000 0.772 168 S HN 0.244 nan 8.310 nan 0.000 0.531 169 S N 0.181 115.910 115.700 0.049 0.000 2.568 169 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 169 S C 0.277 174.873 174.600 -0.006 0.000 1.082 169 S CA -0.478 57.739 58.200 0.029 0.000 1.009 169 S CB 1.973 65.205 63.200 0.054 0.000 1.069 169 S HN 0.524 nan 8.310 nan 0.000 0.500 170 G N -0.539 108.250 108.800 -0.020 0.000 2.327 170 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 170 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 170 G C -0.099 174.776 174.900 -0.041 0.000 1.290 170 G CA 0.327 45.402 45.100 -0.042 0.000 0.857 170 G HN 1.605 nan 8.290 nan 0.000 0.520 171 G N -1.890 106.879 108.800 -0.050 0.000 2.554 171 G HA2 0.317 4.277 3.960 -0.000 0.000 0.253 171 G HA3 0.317 4.277 3.960 -0.000 0.000 0.253 171 G C 0.631 175.505 174.900 -0.044 0.000 1.172 171 G CA 1.356 46.429 45.100 -0.045 0.000 0.950 171 G HN 2.381 nan 8.290 nan 0.000 0.557 172 V N -0.890 119.004 119.914 -0.034 0.000 2.975 172 V HA 0.843 4.963 4.120 -0.000 0.000 0.318 172 V C 0.645 176.720 176.094 -0.031 0.000 1.077 172 V CA -1.137 61.143 62.300 -0.034 0.000 1.000 172 V CB 1.718 33.526 31.823 -0.025 0.000 1.066 172 V HN 0.918 nan 8.190 nan 0.000 0.452 173 I N 2.601 123.149 120.570 -0.036 0.000 2.321 173 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 173 I C 0.379 176.482 176.117 -0.024 0.000 0.998 173 I CA -0.368 60.912 61.300 -0.033 0.000 1.227 173 I CB 1.138 39.110 38.000 -0.048 0.000 1.368 173 I HN 0.650 nan 8.210 nan 0.000 0.466 174 R N 6.877 127.371 120.500 -0.011 0.000 2.540 174 R HA 0.783 5.123 4.340 -0.000 0.000 0.287 174 R C -0.809 175.484 176.300 -0.012 0.000 0.980 174 R CA -0.694 55.403 56.100 -0.006 0.000 0.966 174 R CB 2.099 32.409 30.300 0.016 0.000 1.106 174 R HN 0.537 nan 8.270 nan 0.000 0.480 175 M N 1.245 120.827 119.600 -0.030 0.000 2.593 175 M HA 0.467 4.947 4.480 -0.000 0.000 0.290 175 M C -1.321 174.921 176.300 -0.097 0.000 1.244 175 M CA -1.096 54.176 55.300 -0.047 0.000 0.857 175 M CB 2.900 35.472 32.600 -0.047 0.000 1.738 175 M HN 0.219 nan 8.290 nan 0.000 0.461 176 V N 2.259 122.088 119.914 -0.142 0.000 2.569 176 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 176 V C -0.884 175.075 176.094 -0.226 0.000 1.044 176 V CA -0.765 61.358 62.300 -0.294 0.000 0.874 176 V CB 2.267 33.745 31.823 -0.574 0.000 1.002 176 V HN 0.630 nan 8.190 nan 0.000 0.424 177 V N 6.333 126.132 119.914 -0.192 0.000 2.383 177 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 177 V C -0.476 175.554 176.094 -0.107 0.000 1.036 177 V CA -0.580 61.673 62.300 -0.078 0.000 0.889 177 V CB 1.405 33.205 31.823 -0.037 0.000 0.985 177 V HN 0.528 nan 8.190 nan 0.000 0.459 178 L N 6.094 127.300 121.223 -0.028 0.000 2.295 178 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 178 L C 0.349 177.141 176.870 -0.129 0.000 1.018 178 L CA 0.434 55.243 54.840 -0.051 0.000 0.841 178 L CB 1.443 43.529 42.059 0.046 0.000 1.218 178 L HN 1.002 nan 8.230 nan 0.000 0.424 179 T N -0.967 113.359 114.554 -0.379 0.000 2.812 179 T HA 0.661 5.011 4.350 -0.000 0.000 0.294 179 T C 0.962 175.016 174.700 -1.077 0.000 1.159 179 T CA -0.130 61.466 62.100 -0.838 0.000 1.008 179 T CB 1.319 69.974 68.868 -0.354 0.000 1.289 179 T HN 0.285 nan 8.240 nan 0.000 0.514 180 A N 0.414 122.555 122.820 -1.131 0.000 1.978 180 A HA 0.428 4.748 4.320 -0.000 0.000 0.220 180 A C 1.642 179.105 177.584 -0.201 0.000 1.170 180 A CA 1.380 53.151 52.037 -0.444 0.000 0.636 180 A CB -1.482 17.480 19.000 -0.063 0.000 0.810 180 A HN 1.410 nan 8.150 nan 0.000 0.448 184 V N 0.978 120.865 119.914 -0.045 0.000 2.444 184 V HA 0.676 4.796 4.120 -0.000 0.000 0.294 184 V C -0.514 175.524 176.094 -0.094 0.000 1.022 184 V CA -0.542 61.705 62.300 -0.088 0.000 0.850 184 V CB 1.468 33.272 31.823 -0.033 0.000 0.992 184 V HN 0.779 nan 8.190 nan 0.000 0.426 185 E N 4.214 124.334 120.200 -0.134 0.000 2.210 185 E HA 0.518 4.868 4.350 -0.000 0.000 0.266 185 E C -0.928 175.588 176.600 -0.140 0.000 0.883 185 E CA -0.932 55.406 56.400 -0.103 0.000 0.761 185 E CB 1.536 31.192 29.700 -0.072 0.000 1.156 185 E HN 0.489 nan 8.360 nan 0.000 0.412 186 R N 3.858 124.299 120.500 -0.098 0.000 2.368 186 R HA 0.539 4.879 4.340 -0.000 0.000 0.302 186 R C -0.395 175.869 176.300 -0.060 0.000 1.002 186 R CA -0.412 55.634 56.100 -0.090 0.000 0.929 186 R CB 0.855 31.130 30.300 -0.043 0.000 1.073 186 R HN 0.564 nan 8.270 nan 0.000 0.464 187 L N 0.000 121.188 121.223 -0.058 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 187 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502