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 1dzq_1_B DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSKP TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 0.000 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 D N 0.615 121.011 120.400 -0.007 0.000 2.368 4 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 4 D C 0.028 176.328 176.300 -0.001 0.000 1.169 4 D CA 0.071 54.063 54.000 -0.013 0.000 0.906 4 D CB 0.658 41.436 40.800 -0.037 0.000 1.187 4 D HN 0.581 nan 8.370 nan 0.000 0.435 5 D N -0.617 119.785 120.400 0.004 0.000 2.104 5 D HA -0.051 4.589 4.640 -0.000 0.000 0.194 5 D C 0.214 176.539 176.300 0.042 0.000 0.994 5 D CA 1.133 55.149 54.000 0.026 0.000 0.830 5 D CB 0.186 41.003 40.800 0.028 0.000 0.959 5 D HN 0.105 nan 8.370 nan 0.000 0.452 6 L N -1.426 119.810 121.223 0.022 0.000 2.434 6 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 6 L C -1.753 175.071 176.870 -0.076 0.000 0.983 6 L CA -0.502 54.361 54.840 0.037 0.000 0.820 6 L CB 2.528 44.669 42.059 0.137 0.000 1.361 6 L HN -0.224 nan 8.230 nan 0.000 0.410 7 S N 3.068 118.713 115.700 -0.091 0.000 2.550 7 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 7 S C -1.489 172.982 174.600 -0.215 0.000 1.110 7 S CA -0.509 57.533 58.200 -0.263 0.000 1.013 7 S CB 0.212 63.321 63.200 -0.152 0.000 1.152 7 S HN 0.682 nan 8.310 nan 0.000 0.450 8 F N 2.557 122.227 119.950 -0.466 0.000 2.603 8 F HA 0.904 5.431 4.527 -0.000 0.000 0.317 8 F C -0.706 174.702 175.800 -0.652 0.000 1.066 8 F CA -1.034 56.622 58.000 -0.573 0.000 0.941 8 F CB 1.307 39.816 39.000 -0.819 0.000 1.291 8 F HN 0.500 nan 8.300 nan 0.000 0.472 9 N N 1.065 119.568 118.700 -0.328 0.000 2.369 9 N HA 0.579 5.319 4.740 -0.000 0.000 0.287 9 N C -2.359 172.984 175.510 -0.278 0.000 1.067 9 N CA -0.467 52.446 53.050 -0.229 0.000 0.888 9 N CB 1.354 39.890 38.487 0.082 0.000 1.616 9 N HN 0.536 nan 8.380 nan 0.000 0.482 10 F N 1.739 121.753 119.950 0.106 0.000 2.445 10 F HA 0.386 4.913 4.527 0.000 0.000 0.348 10 F C 0.926 176.665 175.800 -0.101 0.000 1.125 10 F CA -1.016 56.939 58.000 -0.075 0.000 0.983 10 F CB 1.683 40.510 39.000 -0.288 0.000 1.198 10 F HN 0.472 nan 8.300 nan 0.000 0.436 11 D N 1.489 121.947 120.400 0.096 0.000 2.249 11 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 11 D C 0.906 177.221 176.300 0.025 0.000 0.962 11 D CA 1.173 55.212 54.000 0.066 0.000 0.860 11 D CB 0.629 41.466 40.800 0.063 0.000 0.955 11 D HN 0.368 nan 8.370 nan 0.000 0.505 12 K N -0.238 120.127 120.400 -0.059 0.000 2.578 12 K HA 0.260 4.580 4.320 -0.000 0.000 0.287 12 K C -1.720 174.751 176.600 -0.214 0.000 1.010 12 K CA -0.632 55.628 56.287 -0.045 0.000 0.889 12 K CB 0.667 33.209 32.500 0.070 0.000 1.514 12 K HN -0.233 nan 8.250 nan 0.000 0.424 13 F N 0.040 120.066 119.950 0.128 0.000 2.497 13 F HA 0.591 5.118 4.527 0.000 0.000 0.331 13 F C 0.314 176.153 175.800 0.064 0.000 1.060 13 F CA -0.742 57.303 58.000 0.074 0.000 0.989 13 F CB 2.008 41.059 39.000 0.086 0.000 1.245 13 F HN 0.351 nan 8.300 nan 0.000 0.486 14 V N -0.755 119.304 119.914 0.241 0.000 2.680 14 V HA 0.635 4.755 4.120 -0.000 0.000 0.309 14 V C -2.924 173.250 176.094 0.133 0.000 1.052 14 V CA -3.173 59.216 62.300 0.148 0.000 0.908 14 V CB 1.514 33.397 31.823 0.101 0.000 1.001 14 V HN 0.456 nan 8.190 nan 0.000 0.431 15 P HA 0.161 nan 4.420 nan 0.000 0.261 15 P C -0.174 177.135 177.300 0.015 0.000 1.183 15 P CA 0.796 63.904 63.100 0.014 0.000 0.761 15 P CB -0.264 31.437 31.700 0.003 0.000 0.785 16 N N 0.277 118.953 118.700 -0.039 0.000 2.727 16 N HA -0.234 4.506 4.740 -0.000 0.000 0.251 16 N C -0.243 175.363 175.510 0.159 0.000 1.040 16 N CA 0.348 53.414 53.050 0.028 0.000 0.712 16 N CB -1.065 37.420 38.487 -0.004 0.000 0.912 16 N HN 0.575 nan 8.380 nan 0.000 0.545 17 Q N 0.916 120.881 119.800 0.275 0.000 2.271 17 Q HA 0.036 4.376 4.340 -0.000 0.000 0.273 17 Q C 0.668 176.767 176.000 0.164 0.000 1.051 17 Q CA 0.199 56.120 55.803 0.196 0.000 0.901 17 Q CB 0.611 29.469 28.738 0.200 0.000 1.174 17 Q HN 0.297 nan 8.270 nan 0.000 0.385 18 K N 2.204 122.650 120.400 0.078 0.000 2.525 18 K HA -0.060 4.260 4.320 -0.000 0.000 0.192 18 K C 0.351 176.927 176.600 -0.040 0.000 1.029 18 K CA 0.637 56.944 56.287 0.033 0.000 1.029 18 K CB 0.207 32.721 32.500 0.024 0.000 0.814 18 K HN 0.605 nan 8.250 nan 0.000 0.503 19 N N 0.228 118.891 118.700 -0.062 0.000 2.238 19 N HA 0.051 4.791 4.740 -0.000 0.000 0.222 19 N C -0.452 174.938 175.510 -0.199 0.000 1.133 19 N CA -0.046 52.920 53.050 -0.140 0.000 0.854 19 N CB 0.475 38.944 38.487 -0.031 0.000 1.041 19 N HN -0.094 nan 8.380 nan 0.000 0.510 20 I N 1.233 121.663 120.570 -0.233 0.000 2.498 20 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 20 I C -0.342 175.429 176.117 -0.576 0.000 1.032 20 I CA -0.904 60.163 61.300 -0.390 0.000 1.073 20 I CB 2.094 39.760 38.000 -0.558 0.000 1.251 20 I HN -0.040 nan 8.210 nan 0.000 0.426 21 I N 5.989 126.284 120.570 -0.460 0.000 2.315 21 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 21 I C -0.678 175.202 176.117 -0.395 0.000 1.006 21 I CA -0.391 60.714 61.300 -0.325 0.000 1.265 21 I CB 0.631 38.527 38.000 -0.173 0.000 1.387 21 I HN 0.259 nan 8.210 nan 0.000 0.475 22 F N 5.210 125.153 119.950 -0.012 0.000 2.405 22 F HA 0.421 4.948 4.527 0.000 0.000 0.355 22 F C 0.404 176.200 175.800 -0.006 0.000 1.121 22 F CA -0.415 57.580 58.000 -0.008 0.000 1.112 22 F CB 0.856 39.847 39.000 -0.015 0.000 1.126 22 F HN 0.383 nan 8.300 nan 0.000 0.481 23 Q N 1.699 121.591 119.800 0.153 0.000 2.365 23 Q HA 0.632 4.972 4.340 -0.000 0.000 0.269 23 Q C 0.506 176.555 176.000 0.082 0.000 1.061 23 Q CA -0.545 55.310 55.803 0.086 0.000 0.816 23 Q CB 2.474 31.238 28.738 0.043 0.000 1.325 23 Q HN 0.911 nan 8.270 nan 0.000 0.446 24 G N 2.219 111.051 108.800 0.053 0.000 2.527 24 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.268 24 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.268 24 G C -0.169 174.760 174.900 0.048 0.000 1.175 24 G CA 0.185 45.309 45.100 0.041 0.000 0.962 24 G HN 0.740 nan 8.290 nan 0.000 0.560 25 D N 1.907 122.335 120.400 0.047 0.000 2.328 25 D HA 0.436 5.076 4.640 -0.000 0.000 0.221 25 D C 1.396 177.723 176.300 0.045 0.000 1.072 25 D CA 0.858 54.882 54.000 0.041 0.000 0.850 25 D CB -0.083 40.746 40.800 0.048 0.000 0.922 25 D HN 0.856 nan 8.370 nan 0.000 0.516 26 A N 1.048 123.918 122.820 0.083 0.000 2.462 26 A HA 0.453 4.773 4.320 -0.000 0.000 0.243 26 A C 0.738 178.343 177.584 0.035 0.000 1.076 26 A CA 0.057 52.167 52.037 0.121 0.000 0.773 26 A CB 0.334 19.469 19.000 0.225 0.000 1.010 26 A HN 0.193 nan 8.150 nan 0.000 0.493 27 S N -0.214 115.446 115.700 -0.066 0.000 2.636 27 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 27 S C -1.067 173.401 174.600 -0.219 0.000 1.147 27 S CA -0.052 57.910 58.200 -0.397 0.000 0.815 27 S CB 0.906 63.925 63.200 -0.300 0.000 1.119 27 S HN 2.133 nan 8.310 nan 0.000 0.470 28 V N 2.052 121.807 119.914 -0.264 0.000 2.444 28 V HA 0.776 4.896 4.120 -0.000 0.000 0.294 28 V C 0.275 176.341 176.094 -0.047 0.000 1.022 28 V CA 0.303 62.554 62.300 -0.082 0.000 0.850 28 V CB 1.028 32.873 31.823 0.035 0.000 0.992 28 V HN 1.594 nan 8.190 nan 0.000 0.426 29 S N 4.018 119.716 115.700 -0.003 0.000 2.587 29 S HA 0.071 4.541 4.470 -0.000 0.000 0.260 29 S C 1.410 176.030 174.600 0.033 0.000 1.353 29 S CA 0.402 58.610 58.200 0.013 0.000 0.995 29 S CB 0.819 64.040 63.200 0.034 0.000 0.912 29 S HN 1.393 nan 8.310 nan 0.000 0.568 30 T N -2.197 112.374 114.554 0.029 0.000 3.007 30 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 30 T C 1.525 176.257 174.700 0.053 0.000 1.107 30 T CA 1.170 63.292 62.100 0.036 0.000 1.118 30 T CB -1.383 67.500 68.868 0.025 0.000 0.889 30 T HN 0.859 nan 8.240 nan 0.000 0.506 31 T N -1.243 113.348 114.554 0.061 0.000 3.148 31 T HA 0.431 4.781 4.350 -0.000 0.000 0.253 31 T C 1.721 176.482 174.700 0.102 0.000 1.134 31 T CA 0.155 62.298 62.100 0.073 0.000 1.051 31 T CB -0.538 68.371 68.868 0.069 0.000 0.959 31 T HN 0.822 nan 8.240 nan 0.000 0.525 32 G N 0.785 109.657 108.800 0.120 0.000 2.160 32 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 32 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 32 G C 0.048 175.113 174.900 0.274 0.000 1.022 32 G CA 0.100 45.310 45.100 0.183 0.000 0.741 32 G HN 1.371 nan 8.290 nan 0.000 0.508 33 V N -0.910 119.126 119.914 0.203 0.000 2.581 33 V HA 0.858 4.978 4.120 -0.000 0.000 0.303 33 V C 0.301 176.423 176.094 0.046 0.000 1.041 33 V CA -1.360 61.061 62.300 0.202 0.000 0.907 33 V CB 1.804 33.714 31.823 0.145 0.000 0.994 33 V HN 0.952 nan 8.190 nan 0.000 0.442 34 L N 5.852 126.980 121.223 -0.159 0.000 2.342 34 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 34 L C 0.323 177.100 176.870 -0.156 0.000 1.095 34 L CA 0.593 55.217 54.840 -0.359 0.000 0.843 34 L CB 0.462 41.966 42.059 -0.926 0.000 1.201 34 L HN 0.838 nan 8.230 nan 0.000 0.445 35 Q N 4.324 124.088 119.800 -0.061 0.000 2.571 35 Q HA 0.107 4.447 4.340 -0.000 0.000 0.222 35 Q C 1.232 177.245 176.000 0.022 0.000 1.167 35 Q CA -0.067 55.739 55.803 0.005 0.000 0.966 35 Q CB 1.325 30.084 28.738 0.034 0.000 1.274 35 Q HN 0.799 nan 8.270 nan 0.000 0.552 36 V N 1.007 120.929 119.914 0.014 0.000 2.490 36 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 36 V C 0.662 176.801 176.094 0.074 0.000 1.061 36 V CA 1.556 63.879 62.300 0.040 0.000 1.064 36 V CB 0.354 32.182 31.823 0.008 0.000 0.670 36 V HN 0.504 nan 8.190 nan 0.000 0.461 37 T N 1.205 115.828 114.554 0.115 0.000 2.823 37 T HA 0.314 4.664 4.350 -0.000 0.000 0.279 37 T C -0.412 174.380 174.700 0.153 0.000 0.998 37 T CA -0.529 61.661 62.100 0.150 0.000 0.994 37 T CB 1.366 70.406 68.868 0.287 0.000 0.960 37 T HN 0.568 nan 8.240 nan 0.000 0.448 38 K N 2.725 123.217 120.400 0.152 0.000 2.448 38 K HA 0.300 4.620 4.320 -0.000 0.000 0.278 38 K C -0.407 176.357 176.600 0.273 0.000 1.009 38 K CA -0.292 56.089 56.287 0.157 0.000 0.995 38 K CB 0.291 32.862 32.500 0.119 0.000 0.917 38 K HN 0.407 nan 8.250 nan 0.000 0.481 39 V N 2.336 122.383 119.914 0.221 0.000 2.483 39 V HA 0.666 4.786 4.120 -0.000 0.000 0.297 39 V C -1.028 175.111 176.094 0.076 0.000 1.027 39 V CA -0.064 62.406 62.300 0.283 0.000 0.855 39 V CB 1.350 33.365 31.823 0.320 0.000 0.995 39 V HN 0.912 nan 8.190 nan 0.000 0.424 40 S N 3.437 119.104 115.700 -0.056 0.000 2.625 40 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 40 S C 0.839 175.351 174.600 -0.147 0.000 1.161 40 S CA -0.142 58.012 58.200 -0.077 0.000 0.820 40 S CB 1.552 64.724 63.200 -0.047 0.000 1.137 40 S HN 1.560 nan 8.310 nan 0.000 0.470 41 K N 0.755 121.097 120.400 -0.095 0.000 1.990 41 K HA 0.011 4.331 4.320 -0.000 0.000 0.225 41 K C -1.091 175.432 176.600 -0.128 0.000 1.053 41 K CA 2.120 58.350 56.287 -0.094 0.000 0.982 41 K CB -2.764 29.701 32.500 -0.058 0.000 0.734 41 K HN 0.833 nan 8.250 nan 0.000 0.448 42 P HA 0.219 nan 4.420 nan 0.000 0.297 42 P C -0.605 176.598 177.300 -0.162 0.000 1.342 42 P CA -0.133 62.897 63.100 -0.118 0.000 0.801 42 P CB 0.622 32.279 31.700 -0.073 0.000 0.920 43 T N 0.783 115.183 114.554 -0.257 0.000 2.937 43 T HA 0.262 4.612 4.350 -0.000 0.000 0.316 43 T C 0.265 174.898 174.700 -0.113 0.000 1.079 43 T CA 0.029 61.921 62.100 -0.346 0.000 1.131 43 T CB 0.348 68.867 68.868 -0.581 0.000 1.000 43 T HN 0.490 nan 8.240 nan 0.000 0.549 44 T N 0.690 115.237 114.554 -0.012 0.000 2.883 44 T HA 0.456 4.806 4.350 -0.000 0.000 0.301 44 T C -0.109 174.655 174.700 0.107 0.000 1.158 44 T CA -0.615 61.510 62.100 0.042 0.000 1.007 44 T CB 1.630 70.511 68.868 0.021 0.000 1.186 44 T HN 0.832 nan 8.240 nan 0.000 0.499 45 T N 2.665 117.259 114.554 0.066 0.000 2.937 45 T HA 0.458 4.808 4.350 -0.000 0.000 0.316 45 T C -0.293 174.449 174.700 0.070 0.000 1.079 45 T CA 0.349 62.484 62.100 0.059 0.000 1.131 45 T CB 0.446 69.326 68.868 0.020 0.000 1.000 45 T HN 0.639 nan 8.240 nan 0.000 0.549 46 S N 1.812 117.555 115.700 0.072 0.000 2.547 46 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 46 S C -1.771 172.858 174.600 0.049 0.000 1.150 46 S CA -0.821 57.421 58.200 0.071 0.000 0.850 46 S CB 0.805 64.073 63.200 0.114 0.000 1.118 46 S HN 0.585 nan 8.310 nan 0.000 0.461 47 I N 2.043 122.636 120.570 0.039 0.000 2.644 47 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 47 I C 0.046 176.181 176.117 0.030 0.000 1.180 47 I CA -0.559 60.755 61.300 0.024 0.000 1.040 47 I CB 2.366 40.369 38.000 0.005 0.000 1.255 47 I HN 0.808 nan 8.210 nan 0.000 0.422 48 G N 5.080 113.899 108.800 0.031 0.000 2.720 48 G HA2 0.754 4.714 3.960 -0.000 0.000 0.295 48 G HA3 0.754 4.714 3.960 -0.000 0.000 0.295 48 G C -1.660 173.271 174.900 0.052 0.000 1.437 48 G CA -0.715 44.414 45.100 0.049 0.000 0.886 48 G HN 0.497 nan 8.290 nan 0.000 0.509 49 R N -0.557 119.988 120.500 0.075 0.000 2.740 49 R HA 0.792 5.132 4.340 -0.000 0.000 0.273 49 R C -1.200 175.159 176.300 0.098 0.000 0.998 49 R CA -0.994 55.169 56.100 0.105 0.000 0.900 49 R CB 2.649 33.006 30.300 0.095 0.000 1.223 49 R HN 0.885 nan 8.270 nan 0.000 0.466 50 A N 3.116 125.979 122.820 0.072 0.000 2.375 50 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 50 A C -1.007 176.523 177.584 -0.091 0.000 1.066 50 A CA -0.697 51.303 52.037 -0.062 0.000 0.722 50 A CB 1.013 19.977 19.000 -0.060 0.000 1.206 50 A HN 0.546 nan 8.150 nan 0.000 0.435 51 L N 1.349 122.494 121.223 -0.130 0.000 2.341 51 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 51 L C -0.423 176.445 176.870 -0.002 0.000 1.009 51 L CA -1.106 53.677 54.840 -0.095 0.000 0.819 51 L CB 1.475 43.462 42.059 -0.120 0.000 1.323 51 L HN 0.755 nan 8.230 nan 0.000 0.425 52 Y N 1.116 121.401 120.300 -0.024 0.000 2.425 52 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 52 Y C 1.143 176.947 175.900 -0.162 0.000 1.157 52 Y CA -0.050 57.974 58.100 -0.126 0.000 1.372 52 Y CB 1.537 39.811 38.460 -0.310 0.000 1.253 52 Y HN 0.720 nan 8.280 nan 0.000 0.536 53 A N 5.015 127.411 122.820 -0.708 0.000 2.084 53 A HA 0.129 4.449 4.320 -0.000 0.000 0.221 53 A C 1.036 178.303 177.584 -0.528 0.000 1.161 53 A CA 1.308 53.007 52.037 -0.563 0.000 0.653 53 A CB -0.887 17.830 19.000 -0.472 0.000 0.802 53 A HN 0.899 nan 8.150 nan 0.000 0.457 54 A N -0.235 122.139 122.820 -0.743 0.000 2.318 54 A HA 0.660 4.980 4.320 -0.000 0.000 0.324 54 A C -2.762 174.800 177.584 -0.037 0.000 1.170 54 A CA -1.839 50.014 52.037 -0.306 0.000 0.810 54 A CB 0.601 19.472 19.000 -0.215 0.000 1.198 54 A HN 0.126 nan 8.150 nan 0.000 0.484 55 P HA 0.354 nan 4.420 nan 0.000 0.270 55 P C -0.846 176.661 177.300 0.345 0.000 1.223 55 P CA 0.212 63.414 63.100 0.171 0.000 0.785 55 P CB 0.457 32.256 31.700 0.165 0.000 0.923 56 I N 0.986 121.739 120.570 0.304 0.000 2.545 56 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 56 I C 0.232 176.299 176.117 -0.083 0.000 1.040 56 I CA -0.778 60.635 61.300 0.188 0.000 1.068 56 I CB 1.992 40.056 38.000 0.106 0.000 1.251 56 I HN 0.246 nan 8.210 nan 0.000 0.424 57 Q N 4.821 124.325 119.800 -0.494 0.000 2.361 57 Q HA 0.211 4.551 4.340 -0.000 0.000 0.250 57 Q C 0.321 176.068 176.000 -0.422 0.000 1.023 57 Q CA -0.099 55.085 55.803 -1.031 0.000 0.915 57 Q CB 0.896 28.779 28.738 -1.426 0.000 1.238 57 Q HN 0.671 nan 8.270 nan 0.000 0.451 58 I N 5.714 126.109 120.570 -0.292 0.000 3.226 58 I HA 0.105 4.275 4.170 -0.000 0.000 0.277 58 I C -0.573 175.639 176.117 0.158 0.000 1.243 58 I CA 0.455 61.749 61.300 -0.009 0.000 1.459 58 I CB 0.295 38.334 38.000 0.066 0.000 1.093 58 I HN 0.637 nan 8.210 nan 0.000 0.453 59 W N -0.817 120.375 121.300 -0.180 0.000 3.275 59 W HA 0.381 5.041 4.660 -0.000 0.000 0.306 59 W C -1.899 174.530 176.519 -0.150 0.000 1.259 59 W CA -1.215 56.062 57.345 -0.113 0.000 1.194 59 W CB 0.251 29.681 29.460 -0.050 0.000 1.375 59 W HN -0.224 nan 8.180 nan 0.000 0.564 60 D N 1.420 121.893 120.400 0.121 0.000 2.303 60 D HA 0.319 4.959 4.640 -0.000 0.000 0.236 60 D C 1.231 177.612 176.300 0.135 0.000 1.068 60 D CA -0.148 53.832 54.000 -0.034 0.000 0.830 60 D CB 2.157 42.956 40.800 -0.001 0.000 1.109 60 D HN 0.349 nan 8.370 nan 0.000 0.496 61 S N 3.193 118.864 115.700 -0.048 0.000 2.428 61 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 61 S C 1.982 176.655 174.600 0.121 0.000 1.014 61 S CA 0.305 58.589 58.200 0.140 0.000 0.957 61 S CB -0.276 62.919 63.200 -0.007 0.000 0.784 61 S HN 0.598 nan 8.310 nan 0.000 0.499 62 I N 2.664 123.269 120.570 0.059 0.000 2.110 62 I HA -0.157 4.013 4.170 -0.000 0.000 0.236 62 I C 3.111 179.268 176.117 0.067 0.000 1.068 62 I CA 1.746 63.078 61.300 0.055 0.000 1.333 62 I CB -1.010 37.011 38.000 0.035 0.000 1.054 62 I HN 0.493 nan 8.210 nan 0.000 0.402 63 T N -1.851 112.743 114.554 0.067 0.000 3.023 63 T HA 0.176 4.526 4.350 -0.000 0.000 0.266 63 T C 1.653 176.403 174.700 0.084 0.000 1.093 63 T CA 0.735 62.873 62.100 0.065 0.000 1.129 63 T CB 0.242 69.141 68.868 0.052 0.000 0.899 63 T HN 0.644 nan 8.240 nan 0.000 0.491 64 G N 1.431 110.311 108.800 0.132 0.000 2.217 64 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 64 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 64 G C 0.122 175.105 174.900 0.138 0.000 0.990 64 G CA 0.103 45.289 45.100 0.144 0.000 0.627 64 G HN 0.679 nan 8.290 nan 0.000 0.522 65 K N 0.268 120.742 120.400 0.124 0.000 2.469 65 K HA 0.393 4.713 4.320 -0.000 0.000 0.274 65 K C 0.224 176.923 176.600 0.164 0.000 0.983 65 K CA 0.374 56.726 56.287 0.109 0.000 0.974 65 K CB 1.166 33.715 32.500 0.081 0.000 0.913 65 K HN 0.116 nan 8.250 nan 0.000 0.493 66 V N 1.623 121.618 119.914 0.135 0.000 2.769 66 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 66 V C -0.270 175.930 176.094 0.177 0.000 1.061 66 V CA -1.052 61.358 62.300 0.184 0.000 0.931 66 V CB 1.791 33.703 31.823 0.149 0.000 1.010 66 V HN 0.918 nan 8.190 nan 0.000 0.433 67 A N 2.625 125.577 122.820 0.220 0.000 2.316 67 A HA 0.736 5.056 4.320 -0.000 0.000 0.284 67 A C 0.195 177.965 177.584 0.310 0.000 1.115 67 A CA -0.212 51.952 52.037 0.210 0.000 0.812 67 A CB 0.634 19.745 19.000 0.186 0.000 1.064 67 A HN 0.740 nan 8.150 nan 0.000 0.489 68 S N 0.398 116.218 115.700 0.201 0.000 2.525 68 S HA 0.775 5.245 4.470 -0.000 0.000 0.290 68 S C -0.723 173.973 174.600 0.161 0.000 1.152 68 S CA -0.273 58.013 58.200 0.145 0.000 1.072 68 S CB 0.602 63.792 63.200 -0.016 0.000 1.027 68 S HN 0.773 nan 8.310 nan 0.000 0.500 69 F N -0.115 119.873 119.950 0.063 0.000 2.643 69 F HA 0.956 5.483 4.527 -0.000 0.000 0.314 69 F C -0.776 174.941 175.800 -0.139 0.000 1.096 69 F CA -1.389 56.523 58.000 -0.146 0.000 0.953 69 F CB 0.948 39.850 39.000 -0.164 0.000 1.345 69 F HN 0.622 nan 8.300 nan 0.000 0.468 70 A N 1.054 123.816 122.820 -0.098 0.000 2.520 70 A HA 0.774 5.094 4.320 -0.000 0.000 0.298 70 A C -1.220 176.310 177.584 -0.090 0.000 1.051 70 A CA -0.553 51.443 52.037 -0.068 0.000 0.690 70 A CB 1.706 20.664 19.000 -0.069 0.000 1.281 70 A HN 1.134 nan 8.150 nan 0.000 0.402 71 T N 0.003 114.614 114.554 0.096 0.000 2.916 71 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 71 T C -1.171 173.685 174.700 0.259 0.000 1.119 71 T CA -0.146 62.074 62.100 0.199 0.000 1.008 71 T CB 1.500 70.585 68.868 0.363 0.000 1.129 71 T HN 1.419 nan 8.240 nan 0.000 0.480 72 S N 2.624 118.580 115.700 0.427 0.000 2.547 72 S HA 0.888 5.358 4.470 -0.000 0.000 0.281 72 S C -1.593 173.326 174.600 0.532 0.000 1.118 72 S CA -0.685 57.691 58.200 0.293 0.000 0.947 72 S CB 0.427 63.761 63.200 0.224 0.000 1.053 72 S HN 0.671 nan 8.310 nan 0.000 0.482 73 F N 0.434 120.566 119.950 0.304 0.000 2.713 73 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 73 F C -0.897 175.034 175.800 0.218 0.000 1.141 73 F CA -0.877 57.320 58.000 0.329 0.000 0.939 73 F CB 1.150 40.373 39.000 0.371 0.000 1.325 73 F HN 0.315 nan 8.300 nan 0.000 0.453 74 S N 1.753 117.696 115.700 0.406 0.000 2.532 74 S HA 0.793 5.263 4.470 -0.000 0.000 0.299 74 S C -1.262 173.552 174.600 0.357 0.000 1.105 74 S CA -0.619 57.722 58.200 0.235 0.000 1.018 74 S CB 1.295 64.574 63.200 0.132 0.000 1.021 74 S HN 0.744 nan 8.310 nan 0.000 0.483 75 F N 0.514 120.515 119.950 0.086 0.000 2.640 75 F HA 0.960 5.487 4.527 -0.000 0.000 0.324 75 F C -1.326 174.538 175.800 0.106 0.000 1.077 75 F CA -1.255 56.790 58.000 0.075 0.000 0.965 75 F CB 0.830 39.850 39.000 0.034 0.000 1.351 75 F HN 0.276 nan 8.300 nan 0.000 0.487 76 V N 1.773 121.807 119.914 0.200 0.000 2.760 76 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 76 V C -1.201 175.066 176.094 0.288 0.000 1.077 76 V CA -0.823 61.559 62.300 0.138 0.000 0.910 76 V CB 1.925 33.814 31.823 0.110 0.000 1.008 76 V HN 0.791 nan 8.190 nan 0.000 0.424 77 V N 4.397 124.523 119.914 0.354 0.000 2.357 77 V HA 0.416 4.536 4.120 -0.000 0.000 0.281 77 V C -0.168 176.147 176.094 0.368 0.000 1.015 77 V CA -0.698 61.817 62.300 0.359 0.000 0.827 77 V CB 1.479 33.646 31.823 0.573 0.000 1.018 77 V HN 0.827 nan 8.190 nan 0.000 0.432 78 K N 3.823 124.323 120.400 0.167 0.000 2.293 78 K HA 0.790 5.110 4.320 -0.000 0.000 0.267 78 K C -0.140 176.539 176.600 0.132 0.000 1.010 78 K CA -0.298 56.088 56.287 0.165 0.000 0.875 78 K CB 1.432 33.996 32.500 0.107 0.000 1.106 78 K HN 0.732 nan 8.250 nan 0.000 0.450 79 A N 3.675 126.637 122.820 0.237 0.000 2.312 79 A HA 0.237 4.557 4.320 -0.000 0.000 0.328 79 A C 0.163 177.860 177.584 0.188 0.000 1.158 79 A CA -0.647 51.502 52.037 0.187 0.000 0.821 79 A CB 0.746 19.901 19.000 0.259 0.000 1.170 79 A HN 0.888 nan 8.150 nan 0.000 0.490 80 D N 1.032 121.555 120.400 0.206 0.000 2.084 80 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 80 D C 0.951 177.327 176.300 0.127 0.000 0.985 80 D CA 1.491 55.595 54.000 0.174 0.000 0.826 80 D CB 0.095 41.011 40.800 0.192 0.000 0.978 80 D HN 0.614 nan 8.370 nan 0.000 0.456 81 K N 0.069 120.546 120.400 0.127 0.000 2.868 81 K HA 0.203 4.523 4.320 -0.000 0.000 0.304 81 K C 1.465 178.143 176.600 0.130 0.000 1.007 81 K CA 0.090 56.439 56.287 0.104 0.000 1.123 81 K CB 0.191 32.744 32.500 0.088 0.000 1.408 81 K HN -0.038 nan 8.250 nan 0.000 0.522 82 S N -0.403 115.372 115.700 0.125 0.000 2.575 82 S HA 0.063 4.534 4.470 -0.000 0.000 0.215 82 S C -0.376 174.382 174.600 0.264 0.000 0.966 82 S CA 0.186 58.484 58.200 0.164 0.000 0.911 82 S CB -0.005 63.263 63.200 0.112 0.000 0.780 82 S HN 0.464 nan 8.310 nan 0.000 0.514 83 D N -1.432 119.087 120.400 0.197 0.000 2.661 83 D HA 0.735 5.375 4.640 -0.000 0.000 0.228 83 D C -0.340 175.989 176.300 0.049 0.000 1.210 83 D CA -0.184 53.891 54.000 0.126 0.000 0.826 83 D CB 1.955 42.809 40.800 0.089 0.000 1.542 83 D HN 0.297 nan 8.370 nan 0.000 0.447 84 G N -0.631 108.126 108.800 -0.072 0.000 2.727 84 G HA2 0.674 4.634 3.960 -0.000 0.000 0.289 84 G HA3 0.674 4.634 3.960 -0.000 0.000 0.289 84 G C -1.346 173.524 174.900 -0.050 0.000 1.418 84 G CA -0.573 44.486 45.100 -0.069 0.000 0.818 84 G HN 0.744 nan 8.290 nan 0.000 0.486 85 V N -2.808 117.100 119.914 -0.011 0.000 3.114 85 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 85 V C -0.435 175.758 176.094 0.164 0.000 1.168 85 V CA -0.675 61.660 62.300 0.059 0.000 1.015 85 V CB 2.083 33.846 31.823 -0.100 0.000 1.050 85 V HN 0.630 nan 8.190 nan 0.000 0.433 86 D N 0.442 120.986 120.400 0.241 0.000 2.454 86 D HA 0.561 5.201 4.640 -0.000 0.000 0.219 86 D C 0.626 177.206 176.300 0.467 0.000 1.081 86 D CA 1.411 55.556 54.000 0.242 0.000 0.867 86 D CB 1.136 41.995 40.800 0.099 0.000 1.054 86 D HN 1.402 nan 8.370 nan 0.000 0.500 87 G N -0.159 108.909 108.800 0.447 0.000 2.369 87 G HA2 0.289 4.249 3.960 -0.000 0.000 0.307 87 G HA3 0.289 4.249 3.960 -0.000 0.000 0.307 87 G C -2.248 172.598 174.900 -0.089 0.000 1.327 87 G CA -0.801 44.542 45.100 0.405 0.000 0.963 87 G HN 0.176 nan 8.290 nan 0.000 0.590 88 L N -0.228 120.881 121.223 -0.190 0.000 2.376 88 L HA 1.035 5.375 4.340 -0.000 0.000 0.258 88 L C -0.165 176.482 176.870 -0.371 0.000 1.013 88 L CA 0.054 54.724 54.840 -0.283 0.000 0.822 88 L CB 2.018 44.000 42.059 -0.128 0.000 1.388 88 L HN 2.264 nan 8.230 nan 0.000 0.413 89 A N 2.558 125.231 122.820 -0.244 0.000 2.549 89 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 89 A C -1.934 175.726 177.584 0.127 0.000 1.061 89 A CA -0.397 51.564 52.037 -0.127 0.000 0.690 89 A CB 1.028 19.818 19.000 -0.351 0.000 1.287 89 A HN 0.710 nan 8.150 nan 0.000 0.402 90 F N 2.884 122.847 119.950 0.020 0.000 2.436 90 F HA 0.816 5.343 4.527 -0.000 0.000 0.340 90 F C -0.870 174.918 175.800 -0.021 0.000 1.113 90 F CA -1.238 56.647 58.000 -0.192 0.000 1.022 90 F CB 1.003 39.922 39.000 -0.136 0.000 1.128 90 F HN 0.652 nan 8.300 nan 0.000 0.466 91 F N 4.208 123.468 119.950 -1.150 0.000 2.662 91 F HA 0.810 5.337 4.527 0.000 0.000 0.312 91 F C -2.512 172.809 175.800 -0.797 0.000 1.113 91 F CA -1.727 55.822 58.000 -0.750 0.000 0.951 91 F CB 1.135 39.877 39.000 -0.430 0.000 1.344 91 F HN 0.255 nan 8.300 nan 0.000 0.462 92 L N 2.415 123.439 121.223 -0.330 0.000 2.349 92 L HA 0.909 5.249 4.340 -0.000 0.000 0.278 92 L C -0.233 176.624 176.870 -0.022 0.000 0.996 92 L CA -0.460 54.202 54.840 -0.297 0.000 0.825 92 L CB 1.428 43.347 42.059 -0.234 0.000 1.243 92 L HN 1.097 nan 8.230 nan 0.000 0.412 93 A N 3.811 126.631 122.820 0.001 0.000 2.530 93 A HA 0.997 5.317 4.320 -0.000 0.000 0.288 93 A C -2.865 174.732 177.584 0.022 0.000 1.172 93 A CA -1.862 50.212 52.037 0.061 0.000 0.733 93 A CB 1.379 20.477 19.000 0.162 0.000 1.320 93 A HN 0.426 nan 8.150 nan 0.000 0.419 94 P HA 0.261 nan 4.420 nan 0.000 0.267 94 P C -0.135 177.180 177.300 0.025 0.000 1.200 94 P CA 0.514 63.633 63.100 0.032 0.000 0.772 94 P CB 0.439 32.154 31.700 0.024 0.000 0.855 95 A N 3.726 126.572 122.820 0.044 0.000 2.580 95 A HA -0.058 4.262 4.320 -0.000 0.000 0.244 95 A C 0.851 178.429 177.584 -0.011 0.000 1.045 95 A CA 0.273 52.326 52.037 0.027 0.000 0.761 95 A CB -1.083 17.948 19.000 0.053 0.000 0.962 95 A HN 0.760 nan 8.150 nan 0.000 0.512 96 N N 0.057 118.740 118.700 -0.028 0.000 2.725 96 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 96 N C 0.316 175.810 175.510 -0.026 0.000 1.103 96 N CA 1.247 54.273 53.050 -0.040 0.000 0.707 96 N CB -1.810 36.643 38.487 -0.056 0.000 1.043 96 N HN 1.172 nan 8.380 nan 0.000 0.553 97 S N -0.700 114.993 115.700 -0.012 0.000 2.585 97 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 97 S C 0.395 174.982 174.600 -0.022 0.000 1.339 97 S CA -0.272 57.918 58.200 -0.017 0.000 1.028 97 S CB 2.027 65.218 63.200 -0.016 0.000 0.906 97 S HN 0.147 nan 8.310 nan 0.000 0.528 98 Q N 0.771 120.549 119.800 -0.037 0.000 2.240 98 Q HA 0.471 4.811 4.340 -0.000 0.000 0.260 98 Q C -0.096 175.865 176.000 -0.065 0.000 1.018 98 Q CA -0.785 54.994 55.803 -0.039 0.000 0.898 98 Q CB 1.478 30.197 28.738 -0.032 0.000 1.301 98 Q HN 0.792 nan 8.270 nan 0.000 0.469 99 I N 3.138 123.670 120.570 -0.062 0.000 2.662 99 I HA -0.000 4.170 4.170 -0.000 0.000 0.285 99 I C -1.834 174.237 176.117 -0.077 0.000 1.161 99 I CA -1.284 59.964 61.300 -0.087 0.000 1.415 99 I CB 0.073 38.037 38.000 -0.061 0.000 1.385 99 I HN 0.178 nan 8.210 nan 0.000 0.552 100 P HA -0.046 nan 4.420 nan 0.000 0.265 100 P C -0.255 177.017 177.300 -0.046 0.000 1.187 100 P CA 0.037 63.093 63.100 -0.073 0.000 0.766 100 P CB 0.502 32.148 31.700 -0.089 0.000 0.820 101 S N 2.555 118.236 115.700 -0.031 0.000 2.533 101 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 101 S C 1.126 175.717 174.600 -0.014 0.000 1.304 101 S CA 0.694 58.882 58.200 -0.020 0.000 1.063 101 S CB -1.045 62.146 63.200 -0.015 0.000 0.881 101 S HN 0.902 nan 8.310 nan 0.000 0.493 102 G N 3.300 112.093 108.800 -0.010 0.000 2.256 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.272 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.272 102 G C -0.001 174.898 174.900 -0.002 0.000 1.076 102 G CA 0.375 45.474 45.100 -0.003 0.000 0.882 102 G HN 0.961 nan 8.290 nan 0.000 0.497 103 S N -0.773 114.920 115.700 -0.012 0.000 2.608 103 S HA 0.867 5.337 4.470 -0.000 0.000 0.291 103 S C 0.628 175.221 174.600 -0.011 0.000 1.146 103 S CA 0.555 58.745 58.200 -0.016 0.000 1.043 103 S CB 1.320 64.494 63.200 -0.043 0.000 1.037 103 S HN 1.661 nan 8.310 nan 0.000 0.520 104 S N 2.145 117.839 115.700 -0.010 0.000 2.689 104 S HA 0.746 5.216 4.470 -0.000 0.000 0.306 104 S C 1.073 175.642 174.600 -0.052 0.000 1.104 104 S CA -0.315 57.879 58.200 -0.011 0.000 0.973 104 S CB 1.089 64.305 63.200 0.028 0.000 1.121 104 S HN 0.960 nan 8.310 nan 0.000 0.523 105 A N 1.083 123.868 122.820 -0.058 0.000 1.940 105 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 105 A C 2.075 179.516 177.584 -0.238 0.000 1.176 105 A CA 1.754 53.737 52.037 -0.090 0.000 0.631 105 A CB -1.737 17.226 19.000 -0.061 0.000 0.814 105 A HN 1.270 nan 8.150 nan 0.000 0.446 106 G N -1.168 107.525 108.800 -0.178 0.000 2.498 106 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 106 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 106 G C 1.279 175.906 174.900 -0.455 0.000 1.119 106 G CA 0.957 45.936 45.100 -0.202 0.000 0.766 106 G HN 0.521 nan 8.290 nan 0.000 0.552 107 M N -0.621 118.762 119.600 -0.362 0.000 2.356 107 M HA 0.319 4.799 4.480 -0.000 0.000 0.262 107 M C 0.094 176.306 176.300 -0.146 0.000 1.097 107 M CA -0.379 54.778 55.300 -0.237 0.000 0.991 107 M CB 0.518 33.100 32.600 -0.030 0.000 1.450 107 M HN 0.100 nan 8.290 nan 0.000 0.495 108 F N 0.950 120.909 119.950 0.015 0.000 3.100 108 F HA -0.251 4.276 4.527 0.000 0.000 0.284 108 F C 1.246 176.944 175.800 -0.171 0.000 0.875 108 F CA 0.970 58.923 58.000 -0.078 0.000 1.039 108 F CB -2.785 36.167 39.000 -0.080 0.000 1.111 108 F HN 0.529 nan 8.300 nan 0.000 0.575 109 G N -0.450 108.322 108.800 -0.048 0.000 2.198 109 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 109 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 109 G C 0.699 175.432 174.900 -0.278 0.000 1.025 109 G CA 0.433 45.457 45.100 -0.127 0.000 0.769 109 G HN 0.607 nan 8.290 nan 0.000 0.507 110 L N -2.451 118.561 121.223 -0.351 0.000 2.717 110 L HA 0.484 4.824 4.340 -0.000 0.000 0.239 110 L C 0.438 176.771 176.870 -0.895 0.000 1.086 110 L CA 0.087 54.485 54.840 -0.735 0.000 0.897 110 L CB 0.302 41.782 42.059 -0.964 0.000 1.214 110 L HN 0.146 nan 8.230 nan 0.000 0.508 111 F N -1.824 118.034 119.950 -0.153 0.000 2.563 111 F HA 0.349 4.876 4.527 -0.000 0.000 0.316 111 F C 1.157 176.886 175.800 -0.120 0.000 1.076 111 F CA -0.462 57.453 58.000 -0.142 0.000 0.921 111 F CB 1.833 40.726 39.000 -0.180 0.000 1.209 111 F HN -0.412 nan 8.300 nan 0.000 0.462 112 S N -0.029 115.729 115.700 0.096 0.000 2.425 112 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 112 S C 0.592 175.206 174.600 0.024 0.000 1.024 112 S CA 0.934 59.154 58.200 0.033 0.000 0.951 112 S CB -0.012 63.199 63.200 0.019 0.000 0.796 112 S HN 0.731 nan 8.310 nan 0.000 0.498 113 S N -0.367 115.343 115.700 0.016 0.000 2.903 113 S HA 0.457 4.927 4.470 -0.000 0.000 0.314 113 S C 0.185 174.686 174.600 -0.166 0.000 1.177 113 S CA 0.030 58.204 58.200 -0.043 0.000 0.859 113 S CB 1.252 64.433 63.200 -0.032 0.000 1.265 113 S HN 0.180 nan 8.310 nan 0.000 0.584 114 S N -0.463 115.123 115.700 -0.189 0.000 2.568 114 S HA 0.326 4.796 4.470 -0.000 0.000 0.232 114 S C -0.350 174.094 174.600 -0.261 0.000 0.975 114 S CA -0.527 57.464 58.200 -0.350 0.000 0.949 114 S CB -0.548 62.519 63.200 -0.222 0.000 0.829 114 S HN 0.586 nan 8.310 nan 0.000 0.479 115 D N 2.152 122.443 120.400 -0.182 0.000 2.433 115 D HA 0.212 4.852 4.640 -0.000 0.000 0.255 115 D C -0.115 176.080 176.300 -0.175 0.000 1.226 115 D CA -0.142 53.779 54.000 -0.130 0.000 1.015 115 D CB 0.942 41.700 40.800 -0.070 0.000 1.091 115 D HN 0.216 nan 8.370 nan 0.000 0.527 116 S N -0.425 115.206 115.700 -0.115 0.000 2.383 116 S HA 0.105 4.575 4.470 -0.000 0.000 0.227 116 S C -0.308 174.263 174.600 -0.048 0.000 1.261 116 S CA -0.633 57.503 58.200 -0.106 0.000 1.262 116 S CB -0.446 62.702 63.200 -0.087 0.000 0.992 116 S HN 0.140 nan 8.310 nan 0.000 0.491 117 K N 1.057 121.439 120.400 -0.029 0.000 2.451 117 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 117 K C 1.205 177.819 176.600 0.024 0.000 1.020 117 K CA -0.113 56.176 56.287 0.003 0.000 1.008 117 K CB 0.768 33.277 32.500 0.015 0.000 0.917 117 K HN 0.294 nan 8.250 nan 0.000 0.478 118 S N 1.858 117.570 115.700 0.020 0.000 2.423 118 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 118 S C 1.668 176.292 174.600 0.040 0.000 1.014 118 S CA 1.697 59.914 58.200 0.028 0.000 0.965 118 S CB -0.036 63.177 63.200 0.021 0.000 0.785 118 S HN 0.718 nan 8.310 nan 0.000 0.495 119 S N 0.628 116.350 115.700 0.037 0.000 2.522 119 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 119 S C 1.344 175.969 174.600 0.042 0.000 0.986 119 S CA 0.713 58.936 58.200 0.037 0.000 0.929 119 S CB -0.745 62.471 63.200 0.028 0.000 0.769 119 S HN 0.661 nan 8.310 nan 0.000 0.529 120 N N 1.716 120.452 118.700 0.060 0.000 2.104 120 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 120 N C -0.144 175.390 175.510 0.040 0.000 1.024 120 N CA 0.985 54.077 53.050 0.070 0.000 0.853 120 N CB -0.358 38.241 38.487 0.186 0.000 1.008 120 N HN 0.443 nan 8.380 nan 0.000 0.424 121 Q N -0.182 119.654 119.800 0.060 0.000 2.443 121 Q HA -0.184 4.156 4.340 -0.000 0.000 0.337 121 Q C -1.229 174.795 176.000 0.039 0.000 1.401 121 Q CA 0.447 56.283 55.803 0.056 0.000 0.943 121 Q CB -1.551 27.221 28.738 0.057 0.000 1.177 121 Q HN 0.512 nan 8.270 nan 0.000 0.394 122 I N 0.909 121.512 120.570 0.055 0.000 2.533 122 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 122 I C -0.125 176.045 176.117 0.089 0.000 1.056 122 I CA -0.918 60.398 61.300 0.028 0.000 1.057 122 I CB 1.865 39.785 38.000 -0.133 0.000 1.240 122 I HN 0.113 nan 8.210 nan 0.000 0.423 123 I N 5.210 125.822 120.570 0.070 0.000 2.466 123 I HA 0.726 4.896 4.170 -0.000 0.000 0.289 123 I C -0.368 175.807 176.117 0.097 0.000 1.026 123 I CA -0.379 60.975 61.300 0.091 0.000 1.078 123 I CB 2.012 40.054 38.000 0.069 0.000 1.249 123 I HN 0.631 nan 8.210 nan 0.000 0.429 124 A N 5.478 128.374 122.820 0.127 0.000 2.572 124 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 124 A C -1.472 176.179 177.584 0.111 0.000 1.072 124 A CA -0.511 51.599 52.037 0.122 0.000 0.691 124 A CB 2.004 21.064 19.000 0.100 0.000 1.291 124 A HN 0.343 nan 8.150 nan 0.000 0.404 125 V N 2.563 122.543 119.914 0.110 0.000 2.334 125 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 125 V C -0.033 175.900 176.094 -0.268 0.000 1.016 125 V CA -0.317 61.964 62.300 -0.032 0.000 0.832 125 V CB 0.955 32.823 31.823 0.075 0.000 0.999 125 V HN 0.994 nan 8.190 nan 0.000 0.439 126 E N 4.123 124.102 120.200 -0.368 0.000 2.214 126 E HA 0.640 4.990 4.350 -0.000 0.000 0.274 126 E C -1.475 174.651 176.600 -0.790 0.000 0.977 126 E CA -0.711 55.393 56.400 -0.492 0.000 0.827 126 E CB 1.590 31.160 29.700 -0.218 0.000 1.130 126 E HN 0.425 nan 8.360 nan 0.000 0.394 127 F N 1.383 121.117 119.950 -0.359 0.000 2.453 127 F HA 0.212 4.739 4.527 -0.000 0.000 0.358 127 F C -0.254 175.504 175.800 -0.070 0.000 1.129 127 F CA -0.958 56.760 58.000 -0.469 0.000 1.200 127 F CB 0.967 39.487 39.000 -0.801 0.000 1.431 127 F HN 0.429 nan 8.300 nan 0.000 0.503 128 D N 1.477 121.932 120.400 0.091 0.000 2.339 128 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 128 D C 1.251 177.752 176.300 0.336 0.000 1.214 128 D CA 0.315 54.435 54.000 0.199 0.000 0.877 128 D CB 1.363 41.995 40.800 -0.279 0.000 1.111 128 D HN 0.554 nan 8.370 nan 0.000 0.478 129 T N 0.993 115.785 114.554 0.398 0.000 3.037 129 T HA 0.009 4.359 4.350 -0.000 0.000 0.252 129 T C 0.645 175.518 174.700 0.289 0.000 1.073 129 T CA 0.041 62.270 62.100 0.216 0.000 1.091 129 T CB -0.018 68.837 68.868 -0.021 0.000 0.935 129 T HN 0.337 nan 8.240 nan 0.000 0.488 130 Y N 2.093 122.521 120.300 0.214 0.000 2.352 130 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 130 Y C -0.526 175.510 175.900 0.227 0.000 0.992 130 Y CA -2.619 55.545 58.100 0.107 0.000 1.100 130 Y CB 1.243 39.707 38.460 0.006 0.000 1.192 130 Y HN 0.203 nan 8.280 nan 0.000 0.458 131 F N 2.154 121.698 119.950 -0.676 0.000 2.859 131 F HA 0.536 5.063 4.527 0.000 0.000 0.324 131 F C 0.528 175.908 175.800 -0.699 0.000 1.158 131 F CA -0.991 56.708 58.000 -0.502 0.000 1.147 131 F CB -0.386 38.507 39.000 -0.178 0.000 1.137 131 F HN 0.620 nan 8.300 nan 0.000 0.516 132 G N 1.808 109.653 108.800 -1.592 0.000 2.202 132 G HA2 0.022 3.982 3.960 -0.000 0.000 0.251 132 G HA3 0.022 3.982 3.960 -0.000 0.000 0.251 132 G C 0.727 175.405 174.900 -0.369 0.000 1.219 132 G CA -0.171 44.431 45.100 -0.831 0.000 0.943 132 G HN 0.339 nan 8.290 nan 0.000 0.465 133 K N 2.340 122.606 120.400 -0.222 0.000 2.209 133 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 133 K C 2.689 179.208 176.600 -0.135 0.000 1.048 133 K CA 1.565 57.750 56.287 -0.170 0.000 0.940 133 K CB -0.044 32.391 32.500 -0.108 0.000 0.729 133 K HN 0.557 nan 8.250 nan 0.000 0.451 134 A N -0.614 122.178 122.820 -0.047 0.000 1.877 134 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 134 A C 1.675 179.161 177.584 -0.162 0.000 1.186 134 A CA 1.547 53.552 52.037 -0.053 0.000 0.620 134 A CB -0.575 18.484 19.000 0.098 0.000 0.822 134 A HN 0.374 nan 8.150 nan 0.000 0.443 135 Y N -1.381 118.883 120.300 -0.060 0.000 2.524 135 Y HA 0.212 4.762 4.550 -0.000 0.000 0.270 135 Y C 0.863 176.595 175.900 -0.281 0.000 1.094 135 Y CA 0.354 58.416 58.100 -0.063 0.000 1.276 135 Y CB 0.249 38.740 38.460 0.052 0.000 1.130 135 Y HN 0.273 nan 8.280 nan 0.000 0.536 136 N N 2.092 120.605 118.700 -0.311 0.000 2.886 136 N HA 0.129 4.869 4.740 -0.000 0.000 0.285 136 N C -2.259 172.597 175.510 -1.090 0.000 1.706 136 N CA -1.082 51.302 53.050 -1.109 0.000 0.904 136 N CB 0.850 38.962 38.487 -0.625 0.000 1.224 136 N HN 0.074 nan 8.380 nan 0.000 0.488 137 P HA -0.140 nan 4.420 nan 0.000 0.223 137 P C 0.835 177.975 177.300 -0.268 0.000 1.144 137 P CA 0.983 63.848 63.100 -0.393 0.000 0.783 137 P CB -0.059 31.522 31.700 -0.199 0.000 0.771 138 W N -0.071 121.215 121.300 -0.024 0.000 2.518 138 W HA 0.200 4.860 4.660 0.000 0.000 0.273 138 W C 0.202 176.678 176.519 -0.071 0.000 1.247 138 W CA -0.245 57.073 57.345 -0.046 0.000 1.288 138 W CB -1.595 27.837 29.460 -0.046 0.000 1.107 138 W HN -0.254 nan 8.180 nan 0.000 0.586 139 D N 3.146 123.426 120.400 -0.200 0.000 2.362 139 D HA 0.096 4.736 4.640 -0.000 0.000 0.242 139 D C -1.605 174.534 176.300 -0.268 0.000 1.132 139 D CA -1.330 52.593 54.000 -0.129 0.000 0.907 139 D CB 0.701 41.485 40.800 -0.026 0.000 1.195 139 D HN -0.068 nan 8.370 nan 0.000 0.429 140 P HA 0.122 nan 4.420 nan 0.000 0.279 140 P C -0.333 176.542 177.300 -0.708 0.000 1.282 140 P CA -0.378 62.322 63.100 -0.666 0.000 0.788 140 P CB 0.914 31.980 31.700 -1.057 0.000 1.139 141 D N -0.082 119.890 120.400 -0.712 0.000 2.870 141 D HA 0.226 4.866 4.640 -0.000 0.000 0.241 141 D C -0.245 175.604 176.300 -0.751 0.000 1.234 141 D CA 0.567 54.310 54.000 -0.429 0.000 0.844 141 D CB -0.617 40.148 40.800 -0.059 0.000 1.051 141 D HN 0.279 nan 8.370 nan 0.000 0.469 142 F N -2.385 116.928 119.950 -1.062 0.000 2.799 142 F HA 0.330 4.857 4.527 -0.000 0.000 0.316 142 F C -0.716 174.745 175.800 -0.565 0.000 1.155 142 F CA -1.602 55.766 58.000 -1.054 0.000 0.916 142 F CB 0.571 39.364 39.000 -0.345 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.456 122.876 120.400 0.033 0.000 2.412 143 K HA 0.270 4.590 4.320 -0.000 0.000 0.281 143 K C -0.478 176.499 176.600 0.627 0.000 1.027 143 K CA -0.043 56.442 56.287 0.329 0.000 0.989 143 K CB 0.052 32.672 32.500 0.200 0.000 0.935 143 K HN 0.813 nan 8.250 nan 0.000 0.475 144 H N 0.864 120.284 119.070 0.584 0.000 2.941 144 H HA 0.501 5.057 4.556 -0.000 0.000 0.344 144 H C -0.784 174.802 175.328 0.430 0.000 1.235 144 H CA -1.106 55.283 56.048 0.568 0.000 1.149 144 H CB 1.059 31.063 29.762 0.403 0.000 1.885 144 H HN 0.322 nan 8.280 nan 0.000 0.558 145 I N 0.785 121.559 120.570 0.340 0.000 2.406 145 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 145 I C 0.070 176.246 176.117 0.099 0.000 0.999 145 I CA -0.553 60.733 61.300 -0.022 0.000 1.124 145 I CB 1.952 39.917 38.000 -0.060 0.000 1.289 145 I HN 0.779 nan 8.210 nan 0.000 0.441 146 G N 6.765 115.576 108.800 0.017 0.000 2.571 146 G HA2 0.625 4.585 3.960 -0.000 0.000 0.304 146 G HA3 0.625 4.585 3.960 -0.000 0.000 0.304 146 G C -0.945 173.972 174.900 0.029 0.000 1.314 146 G CA -0.444 44.723 45.100 0.111 0.000 0.975 146 G HN 0.310 nan 8.290 nan 0.000 0.485 147 I N 2.283 122.889 120.570 0.059 0.000 2.297 147 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 147 I C -0.788 175.374 176.117 0.076 0.000 1.033 147 I CA -0.853 60.486 61.300 0.064 0.000 1.253 147 I CB 0.927 38.971 38.000 0.074 0.000 1.396 147 I HN 0.272 nan 8.210 nan 0.000 0.476 148 D N 6.199 126.654 120.400 0.092 0.000 2.193 148 D HA 0.412 5.052 4.640 -0.000 0.000 0.244 148 D C -0.265 176.104 176.300 0.115 0.000 1.064 148 D CA -0.176 53.884 54.000 0.100 0.000 0.845 148 D CB 2.668 43.567 40.800 0.165 0.000 1.148 148 D HN 0.097 nan 8.370 nan 0.000 0.464 149 V N 3.203 123.163 119.914 0.076 0.000 2.357 149 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 149 V C 0.499 176.633 176.094 0.067 0.000 1.015 149 V CA -0.768 61.581 62.300 0.080 0.000 0.827 149 V CB 0.374 32.229 31.823 0.052 0.000 1.018 149 V HN 0.721 nan 8.190 nan 0.000 0.432 150 N N 1.614 120.406 118.700 0.154 0.000 2.863 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.245 150 N C 0.153 175.657 175.510 -0.009 0.000 1.001 150 N CA 1.196 54.348 53.050 0.170 0.000 0.901 150 N CB -0.324 38.209 38.487 0.076 0.000 1.124 150 N HN 0.718 nan 8.380 nan 0.000 0.582 151 S N -1.101 114.424 115.700 -0.291 0.000 2.537 151 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 151 S C 0.101 174.122 174.600 -0.964 0.000 1.148 151 S CA -0.776 56.953 58.200 -0.785 0.000 0.868 151 S CB 1.450 64.414 63.200 -0.393 0.000 1.115 151 S HN 0.157 nan 8.310 nan 0.000 0.461 152 I N 2.986 122.791 120.570 -1.275 0.000 3.001 152 I HA 0.255 4.425 4.170 -0.000 0.000 0.268 152 I C 0.944 176.706 176.117 -0.592 0.000 1.267 152 I CA 0.989 61.762 61.300 -0.879 0.000 1.472 152 I CB -0.308 37.038 38.000 -1.091 0.000 1.089 152 I HN 0.603 nan 8.210 nan 0.000 0.468 153 K N 1.242 121.350 120.400 -0.486 0.000 2.231 153 K HA 0.225 4.545 4.320 -0.000 0.000 0.275 153 K C -0.086 176.464 176.600 -0.083 0.000 1.105 153 K CA -0.196 55.987 56.287 -0.173 0.000 0.931 153 K CB 0.287 32.725 32.500 -0.103 0.000 1.296 153 K HN 0.140 nan 8.250 nan 0.000 0.446 154 S N 4.102 119.808 115.700 0.009 0.000 2.558 154 S HA -0.042 4.428 4.470 -0.000 0.000 0.291 154 S C 1.552 176.168 174.600 0.026 0.000 1.306 154 S CA -0.331 57.893 58.200 0.041 0.000 1.056 154 S CB 0.295 63.558 63.200 0.105 0.000 0.836 154 S HN 0.731 nan 8.310 nan 0.000 0.504 155 I N -1.252 119.335 120.570 0.029 0.000 2.928 155 I HA 0.285 4.455 4.170 -0.000 0.000 0.266 155 I C 0.632 176.772 176.117 0.039 0.000 1.234 155 I CA 0.747 62.063 61.300 0.027 0.000 1.483 155 I CB -0.026 37.991 38.000 0.029 0.000 1.097 155 I HN 0.404 nan 8.210 nan 0.000 0.455 156 K N 1.305 121.737 120.400 0.054 0.000 2.570 156 K HA 0.379 4.699 4.320 -0.000 0.000 0.256 156 K C -0.875 175.778 176.600 0.090 0.000 0.939 156 K CA -0.275 56.051 56.287 0.065 0.000 0.833 156 K CB 1.777 34.314 32.500 0.061 0.000 1.318 156 K HN 0.281 nan 8.250 nan 0.000 0.433 157 T N -1.090 113.530 114.554 0.111 0.000 2.864 157 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 157 T C -1.171 173.658 174.700 0.215 0.000 1.082 157 T CA -0.793 61.412 62.100 0.175 0.000 1.009 157 T CB 1.825 70.785 68.868 0.153 0.000 1.234 157 T HN 0.342 nan 8.240 nan 0.000 0.526 158 V N 0.075 120.169 119.914 0.300 0.000 3.077 158 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 158 V C -0.967 175.334 176.094 0.345 0.000 1.276 158 V CA -1.159 61.292 62.300 0.251 0.000 0.993 158 V CB 2.167 34.089 31.823 0.166 0.000 1.076 158 V HN 1.248 nan 8.190 nan 0.000 0.434 159 K N 4.316 124.772 120.400 0.094 0.000 2.451 159 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 159 K C -1.130 175.656 176.600 0.311 0.000 1.020 159 K CA -0.113 56.177 56.287 0.004 0.000 1.008 159 K CB 0.404 32.612 32.500 -0.487 0.000 0.917 159 K HN 0.638 nan 8.250 nan 0.000 0.478 160 W N 6.282 127.729 121.300 0.246 0.000 2.294 160 W HA 0.237 4.897 4.660 0.000 0.000 0.314 160 W C -0.988 175.718 176.519 0.311 0.000 1.044 160 W CA -1.224 56.306 57.345 0.308 0.000 1.284 160 W CB 0.698 30.392 29.460 0.390 0.000 1.231 160 W HN 0.600 nan 8.180 nan 0.000 0.419 161 D N 6.125 126.727 120.400 0.336 0.000 2.801 161 D HA -0.077 4.563 4.640 -0.000 0.000 0.232 161 D C 0.063 176.335 176.300 -0.047 0.000 1.128 161 D CA -0.028 54.034 54.000 0.105 0.000 1.003 161 D CB -0.502 40.369 40.800 0.119 0.000 1.110 161 D HN 0.470 nan 8.370 nan 0.000 0.477 162 W N 2.600 123.508 121.300 -0.653 0.000 2.343 162 W HA -0.058 4.602 4.660 -0.000 0.000 0.337 162 W C -0.103 176.125 176.519 -0.486 0.000 1.320 162 W CA -0.192 56.667 57.345 -0.810 0.000 1.290 162 W CB 0.533 29.235 29.460 -1.264 0.000 1.206 162 W HN -0.041 nan 8.180 nan 0.000 0.565 163 R N 5.889 125.637 120.500 -1.253 0.000 2.360 163 R HA 0.123 4.463 4.340 -0.000 0.000 0.318 163 R C -0.700 174.723 176.300 -1.461 0.000 0.950 163 R CA -1.214 54.100 56.100 -1.310 0.000 0.837 163 R CB 0.914 30.455 30.300 -1.266 0.000 1.165 163 R HN 0.697 nan 8.270 nan 0.000 0.458 164 N N 0.472 118.227 118.700 -1.575 0.000 2.411 164 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 164 N C 1.081 176.348 175.510 -0.405 0.000 1.266 164 N CA 1.311 53.757 53.050 -1.008 0.000 0.889 164 N CB 0.377 38.453 38.487 -0.685 0.000 1.069 164 N HN 0.779 nan 8.380 nan 0.000 0.476 165 G N 1.741 110.458 108.800 -0.139 0.000 2.220 165 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.269 165 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.269 165 G C -0.117 174.751 174.900 -0.054 0.000 0.977 165 G CA 0.160 45.231 45.100 -0.047 0.000 0.634 165 G HN 0.588 nan 8.290 nan 0.000 0.539 166 E N 0.043 120.173 120.200 -0.117 0.000 2.313 166 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 166 E C 0.532 177.191 176.600 0.098 0.000 1.038 166 E CA -0.617 55.758 56.400 -0.041 0.000 0.863 166 E CB 1.783 31.384 29.700 -0.165 0.000 1.060 166 E HN 0.145 nan 8.360 nan 0.000 0.402 167 V N 1.720 121.684 119.914 0.083 0.000 2.488 167 V HA 0.333 4.453 4.120 -0.000 0.000 0.277 167 V C 0.269 176.326 176.094 -0.062 0.000 1.046 167 V CA -0.340 61.966 62.300 0.010 0.000 0.986 167 V CB 0.903 32.731 31.823 0.010 0.000 0.989 167 V HN 0.693 nan 8.190 nan 0.000 0.475 168 A N 4.303 126.890 122.820 -0.388 0.000 2.318 168 A HA 0.685 5.005 4.320 -0.000 0.000 0.324 168 A C -0.654 176.656 177.584 -0.457 0.000 1.170 168 A CA -0.713 50.877 52.037 -0.744 0.000 0.810 168 A CB 0.669 18.913 19.000 -1.259 0.000 1.198 168 A HN 0.749 nan 8.150 nan 0.000 0.484 169 D N 1.477 121.672 120.400 -0.341 0.000 2.233 169 D HA 0.508 5.148 4.640 -0.000 0.000 0.240 169 D C -0.601 175.545 176.300 -0.258 0.000 1.074 169 D CA 0.122 53.993 54.000 -0.216 0.000 0.838 169 D CB 1.824 42.543 40.800 -0.134 0.000 1.124 169 D HN 0.171 nan 8.370 nan 0.000 0.475 170 V N 2.047 121.745 119.914 -0.361 0.000 2.680 170 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 170 V C -0.129 175.736 176.094 -0.381 0.000 1.052 170 V CA -0.828 61.212 62.300 -0.433 0.000 0.908 170 V CB 2.417 33.773 31.823 -0.779 0.000 1.001 170 V HN 0.254 nan 8.190 nan 0.000 0.431 171 V N 5.547 125.345 119.914 -0.192 0.000 2.525 171 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 171 V C -0.588 175.482 176.094 -0.039 0.000 1.034 171 V CA -0.274 61.970 62.300 -0.093 0.000 0.863 171 V CB 1.790 33.581 31.823 -0.054 0.000 0.999 171 V HN 0.701 nan 8.190 nan 0.000 0.423 172 I N 4.528 125.099 120.570 0.002 0.000 2.433 172 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 172 I C 0.011 176.135 176.117 0.012 0.000 1.001 172 I CA -0.302 61.026 61.300 0.047 0.000 1.119 172 I CB 2.461 40.535 38.000 0.123 0.000 1.289 172 I HN 0.726 nan 8.210 nan 0.000 0.438 173 T N 2.139 116.660 114.554 -0.054 0.000 2.893 173 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 173 T C -1.225 173.324 174.700 -0.252 0.000 1.027 173 T CA -0.777 61.220 62.100 -0.171 0.000 0.988 173 T CB 1.776 70.566 68.868 -0.130 0.000 1.043 173 T HN 0.409 nan 8.240 nan 0.000 0.461 174 Y N 2.202 122.109 120.300 -0.656 0.000 2.338 174 Y HA 0.586 5.136 4.550 0.000 0.000 0.333 174 Y C -0.467 175.203 175.900 -0.384 0.000 0.968 174 Y CA -1.172 56.565 58.100 -0.605 0.000 1.123 174 Y CB 1.544 39.356 38.460 -1.081 0.000 1.165 174 Y HN 0.729 nan 8.280 nan 0.000 0.452 175 R N 5.245 125.250 120.500 -0.825 0.000 2.272 175 R HA 0.522 4.862 4.340 -0.000 0.000 0.323 175 R C 0.786 176.655 176.300 -0.719 0.000 1.002 175 R CA 0.043 55.804 56.100 -0.565 0.000 0.900 175 R CB 1.383 31.477 30.300 -0.344 0.000 1.151 175 R HN 0.911 nan 8.270 nan 0.000 0.507 176 A N 6.167 128.698 122.820 -0.482 0.000 1.884 176 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 176 A C -0.312 177.168 177.584 -0.174 0.000 1.197 176 A CA 1.389 53.289 52.037 -0.227 0.000 0.637 176 A CB -1.213 17.810 19.000 0.038 0.000 0.827 176 A HN 0.542 nan 8.150 nan 0.000 0.450 177 P HA -0.163 nan 4.420 nan 0.000 0.216 177 P C 1.191 178.424 177.300 -0.112 0.000 1.150 177 P CA 2.264 65.304 63.100 -0.100 0.000 0.843 177 P CB -0.515 31.134 31.700 -0.085 0.000 0.787 178 T N -5.167 109.288 114.554 -0.164 0.000 3.054 178 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 178 T C 0.714 175.319 174.700 -0.159 0.000 1.035 178 T CA -0.443 61.573 62.100 -0.140 0.000 0.941 178 T CB -0.562 68.229 68.868 -0.128 0.000 1.026 178 T HN 0.054 nan 8.240 nan 0.000 0.533 179 K N 0.711 120.969 120.400 -0.237 0.000 3.016 179 K HA -0.151 4.169 4.320 -0.000 0.000 0.262 179 K C -0.081 176.424 176.600 -0.159 0.000 1.043 179 K CA 0.590 56.771 56.287 -0.176 0.000 0.761 179 K CB -2.060 30.444 32.500 0.006 0.000 1.230 179 K HN 0.463 nan 8.250 nan 0.000 0.485 180 S N 0.958 116.463 115.700 -0.326 0.000 2.422 180 S HA 0.463 4.933 4.470 -0.000 0.000 0.298 180 S C -0.648 173.865 174.600 -0.145 0.000 1.118 180 S CA -0.943 57.153 58.200 -0.175 0.000 1.083 180 S CB 0.728 63.835 63.200 -0.155 0.000 0.971 180 S HN 0.299 nan 8.310 nan 0.000 0.478 181 L N 6.080 127.338 121.223 0.059 0.000 2.280 181 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 181 L C -0.441 176.465 176.870 0.060 0.000 1.023 181 L CA 0.348 55.271 54.840 0.138 0.000 0.819 181 L CB 1.439 43.648 42.059 0.250 0.000 1.212 181 L HN 0.609 nan 8.230 nan 0.000 0.420 182 T N 4.437 119.004 114.554 0.023 0.000 2.824 182 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 182 T C -0.758 173.963 174.700 0.035 0.000 0.993 182 T CA -0.433 61.678 62.100 0.018 0.000 0.967 182 T CB 1.639 70.499 68.868 -0.014 0.000 0.960 182 T HN 0.286 nan 8.240 nan 0.000 0.441 183 V N 2.254 122.196 119.914 0.048 0.000 2.417 183 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 183 V C -0.189 175.935 176.094 0.051 0.000 1.024 183 V CA -0.784 61.553 62.300 0.062 0.000 0.861 183 V CB 1.477 33.342 31.823 0.070 0.000 0.985 183 V HN 1.055 nan 8.190 nan 0.000 0.436 184 C N 7.200 126.519 119.300 0.033 0.000 2.335 184 C HA 0.677 5.137 4.460 -0.000 0.000 0.318 184 C C -0.345 174.643 174.990 -0.003 0.000 1.150 184 C CA -0.575 58.452 59.018 0.015 0.000 1.466 184 C CB -0.393 27.340 27.740 -0.012 0.000 2.024 184 C HN 0.906 nan 8.230 nan 0.000 0.429 185 L N 6.133 127.373 121.223 0.028 0.000 2.329 185 L HA 0.894 5.234 4.340 -0.000 0.000 0.279 185 L C -0.156 176.690 176.870 -0.040 0.000 1.014 185 L CA 0.391 55.220 54.840 -0.018 0.000 0.814 185 L CB 1.776 43.869 42.059 0.057 0.000 1.257 185 L HN 0.747 nan 8.230 nan 0.000 0.424 186 S N 2.230 117.840 115.700 -0.150 0.000 2.556 186 S HA 0.534 5.004 4.470 -0.000 0.000 0.271 186 S C -1.491 172.964 174.600 -0.241 0.000 1.135 186 S CA -0.677 57.460 58.200 -0.106 0.000 0.858 186 S CB 1.284 64.462 63.200 -0.037 0.000 1.114 186 S HN 0.463 nan 8.310 nan 0.000 0.468 187 Y N 2.519 122.822 120.300 0.005 0.000 2.478 187 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 187 Y C -1.606 174.276 175.900 -0.029 0.000 0.967 187 Y CA -1.977 56.107 58.100 -0.026 0.000 1.255 187 Y CB 1.670 40.112 38.460 -0.029 0.000 1.103 187 Y HN 0.538 nan 8.280 nan 0.000 0.497 188 P HA -0.184 nan 4.420 nan 0.000 0.218 188 P C 1.131 178.459 177.300 0.048 0.000 1.146 188 P CA 1.491 64.619 63.100 0.046 0.000 0.813 188 P CB 0.409 32.120 31.700 0.019 0.000 0.778 189 S N 1.064 116.803 115.700 0.064 0.000 2.365 189 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 189 S C 1.288 175.888 174.600 0.001 0.000 1.039 189 S CA 2.048 60.260 58.200 0.020 0.000 1.033 189 S CB -0.826 62.372 63.200 -0.004 0.000 0.887 189 S HN 0.425 nan 8.310 nan 0.000 0.447 190 D N -1.746 118.661 120.400 0.011 0.000 2.539 190 D HA 0.332 4.972 4.640 -0.000 0.000 0.232 190 D C 0.932 177.244 176.300 0.019 0.000 1.256 190 D CA 0.421 54.417 54.000 -0.007 0.000 0.810 190 D CB -0.339 40.429 40.800 -0.053 0.000 1.090 190 D HN 0.382 nan 8.370 nan 0.000 0.519 191 G N 0.096 108.927 108.800 0.053 0.000 2.148 191 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 191 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 191 G C 0.357 175.306 174.900 0.082 0.000 0.981 191 G CA 0.407 45.541 45.100 0.056 0.000 0.670 191 G HN 0.433 nan 8.290 nan 0.000 0.528 192 T N 1.483 116.113 114.554 0.127 0.000 2.888 192 T HA 0.514 4.864 4.350 -0.000 0.000 0.301 192 T C 0.330 175.160 174.700 0.217 0.000 1.001 192 T CA 0.966 63.167 62.100 0.167 0.000 1.147 192 T CB 1.182 70.162 68.868 0.187 0.000 0.931 192 T HN 0.456 nan 8.240 nan 0.000 0.541 193 S N 3.726 119.525 115.700 0.164 0.000 2.541 193 S HA 0.586 5.056 4.470 -0.000 0.000 0.280 193 S C -0.780 173.913 174.600 0.154 0.000 1.112 193 S CA -1.103 57.181 58.200 0.139 0.000 0.925 193 S CB 1.398 64.646 63.200 0.080 0.000 1.067 193 S HN 0.625 nan 8.310 nan 0.000 0.479 194 N N 1.449 120.249 118.700 0.168 0.000 2.225 194 N HA 0.653 5.393 4.740 -0.000 0.000 0.298 194 N C -1.304 174.281 175.510 0.126 0.000 1.076 194 N CA -0.464 52.693 53.050 0.177 0.000 0.792 194 N CB 2.393 41.053 38.487 0.289 0.000 1.498 194 N HN 0.678 nan 8.380 nan 0.000 0.474 195 I N 0.970 121.602 120.570 0.103 0.000 2.894 195 I HA 0.608 4.778 4.170 -0.000 0.000 0.302 195 I C -1.743 174.417 176.117 0.073 0.000 1.188 195 I CA -0.898 60.447 61.300 0.075 0.000 1.014 195 I CB 2.178 40.208 38.000 0.050 0.000 1.242 195 I HN 0.470 nan 8.210 nan 0.000 0.430 196 I N 4.400 125.007 120.570 0.061 0.000 2.787 196 I HA 0.560 4.730 4.170 -0.000 0.000 0.294 196 I C -1.504 174.641 176.117 0.047 0.000 1.365 196 I CA 0.281 61.616 61.300 0.059 0.000 1.029 196 I CB 2.441 40.482 38.000 0.070 0.000 1.313 196 I HN 0.559 nan 8.210 nan 0.000 0.431 197 T N 5.762 120.342 114.554 0.043 0.000 2.912 197 T HA 0.984 5.334 4.350 -0.000 0.000 0.299 197 T C -1.092 173.633 174.700 0.041 0.000 1.052 197 T CA -0.380 61.741 62.100 0.035 0.000 0.996 197 T CB 1.702 70.580 68.868 0.016 0.000 1.070 197 T HN 0.895 nan 8.240 nan 0.000 0.465 198 A N 1.406 124.256 122.820 0.050 0.000 2.594 198 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 198 A C -0.678 176.944 177.584 0.063 0.000 1.105 198 A CA -0.766 51.304 52.037 0.054 0.000 0.694 198 A CB 1.646 20.686 19.000 0.066 0.000 1.291 198 A HN 0.614 nan 8.150 nan 0.000 0.410 199 S N -0.158 115.576 115.700 0.055 0.000 2.480 199 S HA 0.635 5.105 4.470 -0.000 0.000 0.286 199 S C -0.725 173.931 174.600 0.092 0.000 1.180 199 S CA -0.316 57.921 58.200 0.062 0.000 1.075 199 S CB 0.824 64.043 63.200 0.032 0.000 0.996 199 S HN 0.836 nan 8.310 nan 0.000 0.487 200 V N 3.267 123.275 119.914 0.156 0.000 2.668 200 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 200 V C -1.004 175.201 176.094 0.185 0.000 1.071 200 V CA -0.949 61.441 62.300 0.150 0.000 0.894 200 V CB 2.225 34.139 31.823 0.152 0.000 1.008 200 V HN 0.754 nan 8.190 nan 0.000 0.425 201 D N 3.702 124.151 120.400 0.082 0.000 2.443 201 D HA 0.396 5.036 4.640 -0.000 0.000 0.221 201 D C 1.064 177.345 176.300 -0.032 0.000 1.097 201 D CA -0.213 53.815 54.000 0.047 0.000 0.865 201 D CB 1.237 42.027 40.800 -0.016 0.000 1.034 201 D HN 0.439 nan 8.370 nan 0.000 0.511 202 L N 3.140 124.335 121.223 -0.048 0.000 2.042 202 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 202 L C 2.406 179.144 176.870 -0.221 0.000 1.076 202 L CA 1.005 55.775 54.840 -0.117 0.000 0.749 202 L CB -0.309 41.673 42.059 -0.128 0.000 0.893 202 L HN 0.429 nan 8.230 nan 0.000 0.432 203 K N 0.408 120.547 120.400 -0.435 0.000 2.152 203 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 203 K C 2.021 178.234 176.600 -0.645 0.000 1.048 203 K CA 1.393 57.063 56.287 -1.028 0.000 0.933 203 K CB 0.002 31.939 32.500 -0.939 0.000 0.721 203 K HN 0.316 nan 8.250 nan 0.000 0.447 204 A N 0.139 122.771 122.820 -0.314 0.000 2.021 204 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 204 A C 1.772 179.310 177.584 -0.076 0.000 1.163 204 A CA 0.805 52.741 52.037 -0.169 0.000 0.676 204 A CB -0.030 18.906 19.000 -0.106 0.000 0.818 204 A HN 0.228 nan 8.150 nan 0.000 0.453 205 I N -0.716 119.822 120.570 -0.052 0.000 2.729 205 I HA 0.170 4.340 4.170 -0.000 0.000 0.256 205 I C 0.679 176.835 176.117 0.065 0.000 1.115 205 I CA 0.579 61.887 61.300 0.012 0.000 1.446 205 I CB -0.079 37.932 38.000 0.018 0.000 1.176 205 I HN 0.118 nan 8.210 nan 0.000 0.446 206 L N 1.767 123.050 121.223 0.100 0.000 2.387 206 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 206 L C -2.159 174.949 176.870 0.397 0.000 1.059 206 L CA -1.875 53.078 54.840 0.189 0.000 0.801 206 L CB 0.429 42.584 42.059 0.159 0.000 1.223 206 L HN -0.088 nan 8.230 nan 0.000 0.456 207 P HA 0.137 nan 4.420 nan 0.000 0.279 207 P C -0.167 177.139 177.300 0.010 0.000 1.282 207 P CA -0.401 62.838 63.100 0.232 0.000 0.788 207 P CB 0.917 32.684 31.700 0.111 0.000 1.139 208 E N -0.585 119.315 120.200 -0.500 0.000 2.077 208 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 208 E C -0.085 176.112 176.600 -0.672 0.000 0.989 208 E CA 1.455 57.247 56.400 -1.014 0.000 0.800 208 E CB -0.099 29.002 29.700 -0.997 0.000 0.746 208 E HN 0.462 nan 8.360 nan 0.000 0.452 209 W N 1.124 122.301 121.300 -0.205 0.000 2.376 209 W HA 0.337 4.997 4.660 -0.000 0.000 0.312 209 W C -0.289 176.185 176.519 -0.076 0.000 1.060 209 W CA -0.758 56.516 57.345 -0.118 0.000 1.221 209 W CB 1.149 30.544 29.460 -0.109 0.000 1.281 209 W HN -0.223 nan 8.180 nan 0.000 0.456 210 V N 0.099 120.082 119.914 0.116 0.000 3.126 210 V HA 0.806 4.926 4.120 -0.000 0.000 0.314 210 V C -0.412 175.687 176.094 0.009 0.000 1.138 210 V CA -1.103 61.221 62.300 0.040 0.000 1.034 210 V CB 1.860 33.666 31.823 -0.029 0.000 1.075 210 V HN 0.298 nan 8.190 nan 0.000 0.442 211 S N 0.723 116.385 115.700 -0.064 0.000 2.503 211 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 211 S C -0.422 173.991 174.600 -0.312 0.000 1.087 211 S CA -0.355 57.771 58.200 -0.123 0.000 1.042 211 S CB 1.584 64.728 63.200 -0.092 0.000 1.043 211 S HN 1.584 nan 8.310 nan 0.000 0.489 212 V N 0.319 120.007 119.914 -0.376 0.000 2.815 212 V HA 1.115 5.235 4.120 -0.000 0.000 0.314 212 V C 0.250 175.937 176.094 -0.679 0.000 1.064 212 V CA -0.178 61.720 62.300 -0.670 0.000 0.952 212 V CB 1.054 32.515 31.823 -0.603 0.000 1.020 212 V HN 1.073 nan 8.190 nan 0.000 0.439 213 G N 1.814 109.814 108.800 -1.334 0.000 2.335 213 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 213 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 213 G C -1.979 172.023 174.900 -1.496 0.000 1.261 213 G CA -0.724 43.646 45.100 -1.216 0.000 0.871 213 G HN 0.756 nan 8.290 nan 0.000 0.491 214 F N 0.852 120.511 119.950 -0.486 0.000 2.561 214 F HA 0.820 5.347 4.527 0.000 0.000 0.321 214 F C 0.673 176.528 175.800 0.091 0.000 1.065 214 F CA -0.329 57.537 58.000 -0.223 0.000 0.934 214 F CB 2.697 41.469 39.000 -0.379 0.000 1.215 214 F HN 0.697 nan 8.300 nan 0.000 0.471 215 S N 0.314 116.166 115.700 0.253 0.000 2.579 215 S HA 0.991 5.461 4.470 -0.000 0.000 0.272 215 S C -0.830 173.766 174.600 -0.007 0.000 1.141 215 S CA -0.533 57.721 58.200 0.090 0.000 0.843 215 S CB 2.029 65.167 63.200 -0.102 0.000 1.122 215 S HN 1.273 nan 8.310 nan 0.000 0.468 216 G N -0.900 107.896 108.800 -0.007 0.000 2.576 216 G HA2 0.755 4.715 3.960 -0.000 0.000 0.290 216 G HA3 0.755 4.715 3.960 -0.000 0.000 0.290 216 G C -0.644 174.242 174.900 -0.024 0.000 1.442 216 G CA -0.223 44.832 45.100 -0.074 0.000 0.792 216 G HN 1.461 nan 8.290 nan 0.000 0.491 217 G N -1.862 106.898 108.800 -0.068 0.000 2.692 217 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 217 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 217 G C -1.873 173.030 174.900 0.004 0.000 1.423 217 G CA -0.481 44.612 45.100 -0.012 0.000 0.843 217 G HN 1.258 nan 8.290 nan 0.000 0.486 218 V N 1.368 121.311 119.914 0.049 0.000 2.398 218 V HA 0.477 4.597 4.120 -0.000 0.000 0.282 218 V C 1.156 177.255 176.094 0.007 0.000 1.014 218 V CA 0.291 62.633 62.300 0.069 0.000 0.838 218 V CB 1.061 32.957 31.823 0.122 0.000 1.018 218 V HN 1.105 nan 8.190 nan 0.000 0.432 219 G N 3.325 112.084 108.800 -0.068 0.000 2.448 219 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 219 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 219 G C 0.562 175.378 174.900 -0.140 0.000 1.135 219 G CA 0.277 45.300 45.100 -0.129 0.000 0.784 219 G HN 0.605 nan 8.290 nan 0.000 0.543 220 N N -0.632 117.989 118.700 -0.132 0.000 2.519 220 N HA 0.403 5.143 4.740 -0.000 0.000 0.286 220 N C 1.083 176.587 175.510 -0.011 0.000 1.079 220 N CA -0.068 52.916 53.050 -0.109 0.000 0.878 220 N CB 1.611 39.977 38.487 -0.202 0.000 1.375 220 N HN -0.050 nan 8.380 nan 0.000 0.514 221 A N 3.088 125.924 122.820 0.025 0.000 2.076 221 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 221 A C 1.973 179.605 177.584 0.080 0.000 1.160 221 A CA 1.911 53.999 52.037 0.085 0.000 0.653 221 A CB -0.373 18.650 19.000 0.039 0.000 0.801 221 A HN 0.749 nan 8.150 nan 0.000 0.455 222 A N -0.437 122.401 122.820 0.030 0.000 2.014 222 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 222 A C 1.277 178.894 177.584 0.055 0.000 1.163 222 A CA 1.028 53.081 52.037 0.027 0.000 0.652 222 A CB -0.124 18.872 19.000 -0.006 0.000 0.808 222 A HN 0.575 nan 8.150 nan 0.000 0.449 223 E N -0.685 119.545 120.200 0.050 0.000 2.947 223 E HA 0.244 4.594 4.350 -0.000 0.000 0.229 223 E C -0.906 175.752 176.600 0.098 0.000 1.158 223 E CA -0.667 55.765 56.400 0.054 0.000 1.441 223 E CB 0.048 29.741 29.700 -0.011 0.000 1.414 223 E HN 0.518 nan 8.360 nan 0.000 0.432 224 F N 3.074 123.026 119.950 0.003 0.000 2.553 224 F HA 0.021 4.548 4.527 0.000 0.000 0.356 224 F C 0.527 176.340 175.800 0.022 0.000 1.142 224 F CA 0.326 58.336 58.000 0.017 0.000 1.322 224 F CB 0.504 39.514 39.000 0.017 0.000 1.126 224 F HN 0.143 nan 8.300 nan 0.000 0.599 225 E N 2.115 121.721 120.200 -0.991 0.000 2.388 225 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 225 E C -1.633 174.305 176.600 -1.103 0.000 1.019 225 E CA -1.002 54.948 56.400 -0.750 0.000 0.806 225 E CB 1.299 30.777 29.700 -0.368 0.000 1.246 225 E HN 0.586 nan 8.360 nan 0.000 0.443 226 T N -0.653 113.510 114.554 -0.652 0.000 2.874 226 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 226 T C -0.183 174.177 174.700 -0.566 0.000 0.994 226 T CA -0.611 61.221 62.100 -0.447 0.000 1.015 226 T CB 0.792 69.606 68.868 -0.090 0.000 1.028 226 T HN 0.556 nan 8.240 nan 0.000 0.523 227 H N 1.090 120.173 119.070 0.022 0.000 2.538 227 H HA 0.304 4.860 4.556 -0.000 0.000 0.239 227 H C -1.261 174.090 175.328 0.037 0.000 1.401 227 H CA -0.661 55.428 56.048 0.068 0.000 1.499 227 H CB 0.373 30.151 29.762 0.027 0.000 1.624 227 H HN 0.623 nan 8.280 nan 0.000 0.524 228 D N 2.213 122.700 120.400 0.146 0.000 2.303 228 D HA 0.155 4.795 4.640 -0.000 0.000 0.236 228 D C 0.366 176.722 176.300 0.092 0.000 1.068 228 D CA -0.450 53.602 54.000 0.087 0.000 0.830 228 D CB 3.010 43.869 40.800 0.098 0.000 1.109 228 D HN 0.253 nan 8.370 nan 0.000 0.496 229 V N 1.921 121.803 119.914 -0.055 0.000 2.394 229 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 229 V C 0.228 176.431 176.094 0.182 0.000 1.031 229 V CA -0.460 61.812 62.300 -0.047 0.000 0.881 229 V CB 1.241 32.707 31.823 -0.595 0.000 0.982 229 V HN 0.331 nan 8.190 nan 0.000 0.451 230 L N 4.953 126.359 121.223 0.304 0.000 2.249 230 L HA 0.349 4.689 4.340 -0.000 0.000 0.207 230 L C 1.220 178.372 176.870 0.470 0.000 1.090 230 L CA 1.519 56.578 54.840 0.365 0.000 0.802 230 L CB -0.549 41.650 42.059 0.235 0.000 0.947 230 L HN 1.080 nan 8.230 nan 0.000 0.453 231 S N -3.376 112.622 115.700 0.496 0.000 2.588 231 S HA 0.567 5.037 4.470 -0.000 0.000 0.269 231 S C -1.962 173.052 174.600 0.691 0.000 1.157 231 S CA -0.794 57.660 58.200 0.422 0.000 0.824 231 S CB 2.005 65.371 63.200 0.277 0.000 1.126 231 S HN 0.080 nan 8.310 nan 0.000 0.464 232 W N 1.614 123.178 121.300 0.440 0.000 3.405 232 W HA 0.634 5.294 4.660 0.000 0.000 0.329 232 W C -2.707 174.045 176.519 0.388 0.000 1.142 232 W CA -1.327 56.369 57.345 0.585 0.000 1.235 232 W CB 1.101 31.098 29.460 0.896 0.000 1.341 232 W HN 0.867 nan 8.180 nan 0.000 0.481 233 Y N 7.601 128.071 120.300 0.283 0.000 2.409 233 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 233 Y C -2.006 173.713 175.900 -0.302 0.000 0.973 233 Y CA -1.751 56.248 58.100 -0.168 0.000 1.064 233 Y CB 1.396 39.822 38.460 -0.057 0.000 1.207 233 Y HN 0.282 nan 8.280 nan 0.000 0.452 234 F N 4.259 123.139 119.950 -1.784 0.000 2.608 234 F HA 0.642 5.169 4.527 0.000 0.000 0.309 234 F C -1.441 173.474 175.800 -1.476 0.000 1.103 234 F CA -0.253 56.841 58.000 -1.510 0.000 0.954 234 F CB 2.187 40.168 39.000 -1.697 0.000 1.267 234 F HN 0.561 nan 8.300 nan 0.000 0.444 235 T N 3.331 116.898 114.554 -1.646 0.000 3.105 235 T HA 0.616 4.966 4.350 -0.000 0.000 0.321 235 T C -1.619 172.549 174.700 -0.887 0.000 1.135 235 T CA -0.189 61.311 62.100 -1.001 0.000 1.053 235 T CB 0.971 69.486 68.868 -0.589 0.000 1.133 235 T HN 1.036 nan 8.240 nan 0.000 0.463 236 S N 3.904 119.329 115.700 -0.459 0.000 2.599 236 S HA 0.773 5.243 4.470 -0.000 0.000 0.287 236 S C -1.192 173.378 174.600 -0.051 0.000 1.105 236 S CA -0.801 57.301 58.200 -0.162 0.000 0.899 236 S CB 2.101 65.325 63.200 0.040 0.000 1.100 236 S HN 0.856 nan 8.310 nan 0.000 0.482 237 N N 1.305 120.012 118.700 0.012 0.000 2.493 237 N HA 0.211 4.951 4.740 -0.000 0.000 0.279 237 N C -1.873 173.659 175.510 0.036 0.000 1.082 237 N CA -0.401 52.655 53.050 0.011 0.000 0.963 237 N CB 1.451 39.931 38.487 -0.012 0.000 1.627 237 N HN 0.730 nan 8.380 nan 0.000 0.499 238 L N 2.770 124.009 121.223 0.028 0.000 2.315 238 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 238 L C 0.594 177.481 176.870 0.029 0.000 1.089 238 L CA 0.635 55.495 54.840 0.034 0.000 0.833 238 L CB 0.615 42.681 42.059 0.011 0.000 1.170 238 L HN 0.882 nan 8.230 nan 0.000 0.442 239 E N 0.000 120.222 120.200 0.036 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440