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 1qot_1_C 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 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 D N 1.044 121.438 120.400 -0.011 0.000 2.357 4 D HA 0.275 4.915 4.640 0.000 0.000 0.242 4 D C -0.068 176.228 176.300 -0.007 0.000 1.153 4 D CA -0.133 53.856 54.000 -0.018 0.000 0.918 4 D CB 0.799 41.573 40.800 -0.043 0.000 1.181 4 D HN 0.539 nan 8.370 nan 0.000 0.435 5 D N -0.654 119.745 120.400 -0.001 0.000 2.158 5 D HA -0.054 4.586 4.640 0.000 0.000 0.197 5 D C 0.189 176.509 176.300 0.034 0.000 0.995 5 D CA 1.227 55.239 54.000 0.020 0.000 0.846 5 D CB 0.178 40.989 40.800 0.018 0.000 0.941 5 D HN 0.163 nan 8.370 nan 0.000 0.456 6 L N -1.458 119.769 121.223 0.007 0.000 2.612 6 L HA 0.450 4.790 4.340 0.000 0.000 0.256 6 L C -1.925 174.882 176.870 -0.104 0.000 0.949 6 L CA -0.452 54.395 54.840 0.013 0.000 0.867 6 L CB 2.113 44.234 42.059 0.104 0.000 1.417 6 L HN -0.125 nan 8.230 nan 0.000 0.414 7 S N 2.927 118.546 115.700 -0.135 0.000 2.584 7 S HA 0.719 5.189 4.470 0.000 0.000 0.282 7 S C -1.242 173.195 174.600 -0.271 0.000 1.138 7 S CA -0.628 57.375 58.200 -0.328 0.000 0.987 7 S CB 0.470 63.541 63.200 -0.215 0.000 1.137 7 S HN 1.092 nan 8.310 nan 0.000 0.457 8 F N 1.102 120.769 119.950 -0.472 0.000 2.593 8 F HA 0.932 5.459 4.527 0.000 0.000 0.320 8 F C -0.741 174.684 175.800 -0.625 0.000 1.060 8 F CA -1.172 56.486 58.000 -0.570 0.000 0.940 8 F CB 1.304 39.802 39.000 -0.837 0.000 1.268 8 F HN 0.683 nan 8.300 nan 0.000 0.475 9 N N 0.794 119.340 118.700 -0.257 0.000 2.369 9 N HA 0.568 5.309 4.740 0.000 0.000 0.287 9 N C -2.394 172.961 175.510 -0.258 0.000 1.067 9 N CA -0.435 52.524 53.050 -0.152 0.000 0.888 9 N CB 1.308 39.873 38.487 0.130 0.000 1.616 9 N HN 0.532 nan 8.380 nan 0.000 0.482 10 F N 1.755 121.771 119.950 0.110 0.000 2.445 10 F HA 0.385 4.912 4.527 0.000 0.000 0.348 10 F C 0.821 176.559 175.800 -0.102 0.000 1.125 10 F CA -1.008 56.942 58.000 -0.083 0.000 0.983 10 F CB 1.705 40.519 39.000 -0.310 0.000 1.198 10 F HN 0.500 nan 8.300 nan 0.000 0.436 11 D N 1.653 122.113 120.400 0.100 0.000 2.333 11 D HA -0.019 4.621 4.640 0.000 0.000 0.208 11 D C 0.827 177.142 176.300 0.025 0.000 0.984 11 D CA 0.863 54.905 54.000 0.070 0.000 0.873 11 D CB 0.747 41.586 40.800 0.066 0.000 0.935 11 D HN 0.346 nan 8.370 nan 0.000 0.521 12 K N 0.128 120.492 120.400 -0.061 0.000 2.579 12 K HA 0.265 4.585 4.320 0.000 0.000 0.284 12 K C -1.962 174.511 176.600 -0.212 0.000 0.990 12 K CA -0.630 55.629 56.287 -0.047 0.000 0.880 12 K CB 0.776 33.312 32.500 0.060 0.000 1.488 12 K HN -0.244 nan 8.250 nan 0.000 0.425 13 F N 0.415 120.434 119.950 0.116 0.000 2.492 13 F HA 0.519 5.046 4.527 0.000 0.000 0.327 13 F C 0.349 176.182 175.800 0.055 0.000 1.079 13 F CA -0.777 57.256 58.000 0.055 0.000 0.967 13 F CB 2.135 41.176 39.000 0.069 0.000 1.169 13 F HN 0.351 nan 8.300 nan 0.000 0.472 14 V N -0.026 120.020 119.914 0.221 0.000 2.630 14 V HA 0.650 4.771 4.120 0.000 0.000 0.305 14 V C -2.838 173.334 176.094 0.129 0.000 1.046 14 V CA -3.160 59.225 62.300 0.142 0.000 0.934 14 V CB 1.377 33.259 31.823 0.098 0.000 1.003 14 V HN 0.475 nan 8.190 nan 0.000 0.451 15 P HA 0.188 nan 4.420 nan 0.000 0.263 15 P C -0.169 177.143 177.300 0.019 0.000 1.195 15 P CA 0.712 63.822 63.100 0.017 0.000 0.762 15 P CB -0.213 31.489 31.700 0.004 0.000 0.799 16 N N 0.347 119.031 118.700 -0.026 0.000 2.727 16 N HA -0.228 4.513 4.740 0.000 0.000 0.251 16 N C -0.283 175.322 175.510 0.160 0.000 1.040 16 N CA 0.358 53.431 53.050 0.038 0.000 0.712 16 N CB -1.068 37.420 38.487 0.001 0.000 0.912 16 N HN 0.555 nan 8.380 nan 0.000 0.545 17 Q N 0.786 120.743 119.800 0.261 0.000 2.255 17 Q HA 0.025 4.365 4.340 0.000 0.000 0.280 17 Q C 0.694 176.788 176.000 0.158 0.000 1.068 17 Q CA 0.360 56.273 55.803 0.182 0.000 0.911 17 Q CB 0.599 29.439 28.738 0.170 0.000 1.157 17 Q HN 0.287 nan 8.270 nan 0.000 0.380 18 K N 2.146 122.596 120.400 0.084 0.000 2.525 18 K HA -0.057 4.263 4.320 0.000 0.000 0.192 18 K C 0.338 176.926 176.600 -0.019 0.000 1.029 18 K CA 0.643 56.957 56.287 0.044 0.000 1.029 18 K CB 0.216 32.736 32.500 0.033 0.000 0.814 18 K HN 0.612 nan 8.250 nan 0.000 0.503 19 N N 0.226 118.908 118.700 -0.030 0.000 2.238 19 N HA 0.046 4.786 4.740 0.000 0.000 0.222 19 N C -0.469 174.953 175.510 -0.148 0.000 1.133 19 N CA -0.025 52.970 53.050 -0.091 0.000 0.854 19 N CB 0.484 38.996 38.487 0.042 0.000 1.041 19 N HN -0.086 nan 8.380 nan 0.000 0.510 20 I N 1.362 121.817 120.570 -0.193 0.000 2.499 20 I HA 0.382 4.552 4.170 0.000 0.000 0.288 20 I C -0.348 175.442 176.117 -0.545 0.000 1.048 20 I CA -0.814 60.274 61.300 -0.353 0.000 1.062 20 I CB 2.032 39.734 38.000 -0.497 0.000 1.238 20 I HN -0.040 nan 8.210 nan 0.000 0.426 21 I N 6.100 126.410 120.570 -0.433 0.000 2.325 21 I HA 0.232 4.402 4.170 0.000 0.000 0.291 21 I C -0.600 175.281 176.117 -0.392 0.000 1.019 21 I CA -0.321 60.793 61.300 -0.310 0.000 1.302 21 I CB 0.555 38.454 38.000 -0.169 0.000 1.401 21 I HN 0.262 nan 8.210 nan 0.000 0.485 22 F N 5.160 125.100 119.950 -0.017 0.000 2.410 22 F HA 0.430 4.957 4.527 0.000 0.000 0.349 22 F C 0.384 176.176 175.800 -0.013 0.000 1.117 22 F CA -0.401 57.590 58.000 -0.015 0.000 1.104 22 F CB 0.948 39.935 39.000 -0.022 0.000 1.122 22 F HN 0.388 nan 8.300 nan 0.000 0.483 23 Q N 1.624 121.514 119.800 0.151 0.000 2.394 23 Q HA 0.638 4.978 4.340 0.000 0.000 0.273 23 Q C 0.440 176.485 176.000 0.075 0.000 1.089 23 Q CA -0.641 55.211 55.803 0.081 0.000 0.812 23 Q CB 2.534 31.294 28.738 0.037 0.000 1.353 23 Q HN 0.907 nan 8.270 nan 0.000 0.438 24 G N 2.091 110.918 108.800 0.044 0.000 2.547 24 G HA2 -0.292 3.669 3.960 0.000 0.000 0.271 24 G HA3 -0.292 3.669 3.960 0.000 0.000 0.271 24 G C -0.157 174.767 174.900 0.040 0.000 1.209 24 G CA 0.198 45.316 45.100 0.031 0.000 0.959 24 G HN 0.756 nan 8.290 nan 0.000 0.563 25 D N 1.832 122.255 120.400 0.038 0.000 2.328 25 D HA 0.406 5.046 4.640 0.000 0.000 0.226 25 D C 1.475 177.798 176.300 0.039 0.000 1.066 25 D CA 0.900 54.920 54.000 0.034 0.000 0.861 25 D CB -0.213 40.611 40.800 0.040 0.000 0.912 25 D HN 0.870 nan 8.370 nan 0.000 0.521 26 A N 1.075 123.942 122.820 0.078 0.000 2.483 26 A HA 0.430 4.750 4.320 0.000 0.000 0.238 26 A C 0.714 178.318 177.584 0.034 0.000 1.070 26 A CA 0.096 52.207 52.037 0.123 0.000 0.770 26 A CB 0.302 19.442 19.000 0.233 0.000 1.008 26 A HN 0.207 nan 8.150 nan 0.000 0.497 27 S N -0.435 115.229 115.700 -0.059 0.000 2.645 27 S HA 0.452 4.923 4.470 0.000 0.000 0.268 27 S C -1.087 173.385 174.600 -0.213 0.000 1.110 27 S CA -0.085 57.871 58.200 -0.407 0.000 0.823 27 S CB 0.731 63.750 63.200 -0.301 0.000 1.091 27 S HN 2.128 nan 8.310 nan 0.000 0.466 28 V N 2.217 121.972 119.914 -0.266 0.000 2.409 28 V HA 0.784 4.904 4.120 0.000 0.000 0.291 28 V C 0.373 176.439 176.094 -0.047 0.000 1.020 28 V CA 0.333 62.587 62.300 -0.077 0.000 0.848 28 V CB 1.036 32.884 31.823 0.042 0.000 0.990 28 V HN 1.592 nan 8.190 nan 0.000 0.430 29 S N 3.960 119.659 115.700 -0.002 0.000 2.596 29 S HA 0.078 4.549 4.470 0.000 0.000 0.260 29 S C 1.389 176.008 174.600 0.033 0.000 1.336 29 S CA 0.342 58.550 58.200 0.013 0.000 0.993 29 S CB 0.850 64.071 63.200 0.034 0.000 0.923 29 S HN 1.378 nan 8.310 nan 0.000 0.567 30 T N -2.561 112.010 114.554 0.028 0.000 3.072 30 T HA -0.035 4.315 4.350 0.000 0.000 0.266 30 T C 1.361 176.093 174.700 0.052 0.000 1.127 30 T CA 1.036 63.157 62.100 0.035 0.000 1.107 30 T CB -1.280 67.603 68.868 0.024 0.000 0.910 30 T HN 0.771 nan 8.240 nan 0.000 0.513 31 T N -0.571 114.020 114.554 0.061 0.000 3.148 31 T HA 0.434 4.784 4.350 0.000 0.000 0.253 31 T C 1.715 176.475 174.700 0.100 0.000 1.134 31 T CA 0.146 62.290 62.100 0.073 0.000 1.051 31 T CB -0.342 68.569 68.868 0.071 0.000 0.959 31 T HN 0.788 nan 8.240 nan 0.000 0.525 32 G N 1.010 109.881 108.800 0.119 0.000 2.149 32 G HA2 -0.162 3.798 3.960 0.000 0.000 0.235 32 G HA3 -0.162 3.798 3.960 0.000 0.000 0.235 32 G C 0.036 175.098 174.900 0.269 0.000 1.018 32 G CA 0.031 45.239 45.100 0.179 0.000 0.728 32 G HN 1.055 nan 8.290 nan 0.000 0.508 33 V N -0.200 119.836 119.914 0.204 0.000 2.513 33 V HA 0.841 4.962 4.120 0.000 0.000 0.299 33 V C 0.310 176.441 176.094 0.062 0.000 1.035 33 V CA -1.240 61.183 62.300 0.206 0.000 0.889 33 V CB 1.692 33.603 31.823 0.147 0.000 0.988 33 V HN 0.955 nan 8.190 nan 0.000 0.440 34 L N 6.402 127.552 121.223 -0.123 0.000 2.342 34 L HA 0.451 4.791 4.340 0.000 0.000 0.285 34 L C 0.271 177.055 176.870 -0.143 0.000 1.095 34 L CA 0.623 55.264 54.840 -0.331 0.000 0.843 34 L CB 0.549 42.064 42.059 -0.906 0.000 1.201 34 L HN 0.815 nan 8.230 nan 0.000 0.445 35 Q N 4.309 124.078 119.800 -0.052 0.000 2.503 35 Q HA 0.129 4.469 4.340 0.000 0.000 0.227 35 Q C 1.275 177.289 176.000 0.023 0.000 1.109 35 Q CA -0.042 55.766 55.803 0.009 0.000 0.922 35 Q CB 1.309 30.070 28.738 0.039 0.000 1.249 35 Q HN 0.805 nan 8.270 nan 0.000 0.530 36 V N 0.195 120.116 119.914 0.011 0.000 2.594 36 V HA -0.085 4.035 4.120 0.000 0.000 0.253 36 V C 0.709 176.841 176.094 0.064 0.000 1.069 36 V CA 1.387 63.707 62.300 0.033 0.000 1.082 36 V CB 0.279 32.101 31.823 -0.002 0.000 0.680 36 V HN 0.485 nan 8.190 nan 0.000 0.469 37 T N 1.270 115.886 114.554 0.104 0.000 2.797 37 T HA 0.324 4.674 4.350 0.000 0.000 0.279 37 T C -0.388 174.404 174.700 0.154 0.000 0.991 37 T CA -0.560 61.623 62.100 0.139 0.000 0.979 37 T CB 1.336 70.356 68.868 0.254 0.000 0.943 37 T HN 0.601 nan 8.240 nan 0.000 0.444 38 K N 3.085 123.573 120.400 0.147 0.000 2.484 38 K HA 0.251 4.571 4.320 0.000 0.000 0.280 38 K C -0.334 176.425 176.600 0.264 0.000 1.013 38 K CA -0.234 56.144 56.287 0.151 0.000 1.029 38 K CB 0.251 32.816 32.500 0.108 0.000 0.902 38 K HN 0.395 nan 8.250 nan 0.000 0.481 39 V N 3.275 123.320 119.914 0.218 0.000 2.407 39 V HA 0.657 4.777 4.120 0.000 0.000 0.291 39 V C -1.053 175.087 176.094 0.076 0.000 1.018 39 V CA 0.125 62.595 62.300 0.283 0.000 0.842 39 V CB 1.163 33.188 31.823 0.336 0.000 0.996 39 V HN 0.933 nan 8.190 nan 0.000 0.426 40 S N 3.364 119.029 115.700 -0.058 0.000 2.588 40 S HA 0.918 5.388 4.470 0.000 0.000 0.269 40 S C -0.638 173.853 174.600 -0.181 0.000 1.157 40 S CA -0.301 57.846 58.200 -0.088 0.000 0.824 40 S CB 1.752 64.922 63.200 -0.049 0.000 1.126 40 S HN 1.664 nan 8.310 nan 0.000 0.464 41 K N 1.584 121.910 120.400 -0.123 0.000 2.450 41 K HA 0.832 5.153 4.320 0.000 0.000 0.257 41 K C -2.310 174.238 176.600 -0.086 0.000 0.953 41 K CA -1.564 54.647 56.287 -0.127 0.000 0.844 41 K CB -0.161 32.282 32.500 -0.095 0.000 1.103 41 K HN 0.818 nan 8.250 nan 0.000 0.429 42 P HA 0.269 nan 4.420 nan 0.000 0.274 42 P C 0.039 177.244 177.300 -0.159 0.000 1.237 42 P CA -0.096 62.935 63.100 -0.114 0.000 0.793 42 P CB 0.770 32.425 31.700 -0.076 0.000 0.977 43 T N -1.427 112.985 114.554 -0.236 0.000 2.919 43 T HA 0.363 4.714 4.350 0.000 0.000 0.302 43 T C 0.228 174.866 174.700 -0.104 0.000 1.031 43 T CA -0.359 61.554 62.100 -0.311 0.000 1.127 43 T CB 0.745 69.271 68.868 -0.570 0.000 0.952 43 T HN 0.600 nan 8.240 nan 0.000 0.540 44 T N 0.999 115.540 114.554 -0.021 0.000 2.901 44 T HA 0.475 4.825 4.350 0.000 0.000 0.293 44 T C 0.013 174.763 174.700 0.084 0.000 1.084 44 T CA -0.565 61.551 62.100 0.026 0.000 1.008 44 T CB 1.569 70.442 68.868 0.008 0.000 1.170 44 T HN 0.808 nan 8.240 nan 0.000 0.509 45 T N 2.575 117.157 114.554 0.048 0.000 2.937 45 T HA 0.446 4.796 4.350 0.000 0.000 0.316 45 T C -0.324 174.407 174.700 0.052 0.000 1.079 45 T CA 0.337 62.461 62.100 0.040 0.000 1.131 45 T CB 0.422 69.288 68.868 -0.003 0.000 1.000 45 T HN 0.625 nan 8.240 nan 0.000 0.549 46 S N 1.922 117.655 115.700 0.055 0.000 2.547 46 S HA 0.709 5.179 4.470 0.000 0.000 0.270 46 S C -1.759 172.861 174.600 0.034 0.000 1.150 46 S CA -0.830 57.404 58.200 0.056 0.000 0.850 46 S CB 0.798 64.059 63.200 0.103 0.000 1.118 46 S HN 0.582 nan 8.310 nan 0.000 0.461 47 I N 2.148 122.733 120.570 0.024 0.000 2.607 47 I HA 0.664 4.835 4.170 0.000 0.000 0.290 47 I C 0.053 176.180 176.117 0.016 0.000 1.129 47 I CA -0.607 60.699 61.300 0.009 0.000 1.042 47 I CB 2.342 40.335 38.000 -0.010 0.000 1.242 47 I HN 0.805 nan 8.210 nan 0.000 0.421 48 G N 5.148 113.958 108.800 0.017 0.000 2.718 48 G HA2 0.757 4.717 3.960 0.000 0.000 0.295 48 G HA3 0.757 4.717 3.960 0.000 0.000 0.295 48 G C -1.610 173.311 174.900 0.035 0.000 1.421 48 G CA -0.712 44.409 45.100 0.036 0.000 0.902 48 G HN 0.502 nan 8.290 nan 0.000 0.501 49 R N -0.366 120.170 120.500 0.060 0.000 2.651 49 R HA 0.751 5.091 4.340 0.000 0.000 0.278 49 R C -1.175 175.174 176.300 0.082 0.000 1.010 49 R CA -0.959 55.192 56.100 0.085 0.000 0.896 49 R CB 2.662 33.002 30.300 0.066 0.000 1.211 49 R HN 0.822 nan 8.270 nan 0.000 0.456 50 A N 3.764 126.617 122.820 0.056 0.000 2.353 50 A HA 0.640 4.960 4.320 0.000 0.000 0.299 50 A C -0.888 176.626 177.584 -0.117 0.000 1.089 50 A CA -0.674 51.307 52.037 -0.093 0.000 0.736 50 A CB 0.902 19.836 19.000 -0.109 0.000 1.195 50 A HN 0.554 nan 8.150 nan 0.000 0.447 51 L N 1.530 122.664 121.223 -0.149 0.000 2.333 51 L HA 0.471 4.811 4.340 0.000 0.000 0.269 51 L C -0.410 176.448 176.870 -0.019 0.000 1.010 51 L CA -1.090 53.683 54.840 -0.112 0.000 0.818 51 L CB 1.503 43.486 42.059 -0.126 0.000 1.306 51 L HN 0.757 nan 8.230 nan 0.000 0.430 52 Y N 1.203 121.483 120.300 -0.035 0.000 2.442 52 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 52 Y C 1.130 176.944 175.900 -0.145 0.000 1.129 52 Y CA -0.101 57.931 58.100 -0.113 0.000 1.365 52 Y CB 1.487 39.785 38.460 -0.271 0.000 1.233 52 Y HN 0.723 nan 8.280 nan 0.000 0.529 53 A N 5.170 127.565 122.820 -0.708 0.000 2.032 53 A HA 0.063 4.383 4.320 0.000 0.000 0.221 53 A C 1.137 178.396 177.584 -0.542 0.000 1.165 53 A CA 1.442 53.138 52.037 -0.568 0.000 0.645 53 A CB -0.948 17.772 19.000 -0.466 0.000 0.807 53 A HN 0.919 nan 8.150 nan 0.000 0.453 54 A N -0.397 121.942 122.820 -0.801 0.000 2.324 54 A HA 0.661 4.981 4.320 0.000 0.000 0.330 54 A C -2.741 174.809 177.584 -0.057 0.000 1.165 54 A CA -1.824 50.015 52.037 -0.329 0.000 0.813 54 A CB 0.553 19.424 19.000 -0.214 0.000 1.197 54 A HN 0.152 nan 8.150 nan 0.000 0.484 55 P HA 0.456 nan 4.420 nan 0.000 0.274 55 P C -0.914 176.597 177.300 0.352 0.000 1.237 55 P CA 0.025 63.224 63.100 0.165 0.000 0.793 55 P CB 0.552 32.341 31.700 0.149 0.000 0.977 56 I N 0.824 121.581 120.570 0.311 0.000 2.509 56 I HA 0.257 4.427 4.170 0.000 0.000 0.293 56 I C 0.249 176.304 176.117 -0.104 0.000 1.020 56 I CA -0.748 60.665 61.300 0.188 0.000 1.088 56 I CB 1.960 40.020 38.000 0.100 0.000 1.267 56 I HN 0.233 nan 8.210 nan 0.000 0.430 57 Q N 4.670 124.134 119.800 -0.559 0.000 2.344 57 Q HA 0.195 4.535 4.340 0.000 0.000 0.253 57 Q C 0.423 176.152 176.000 -0.451 0.000 1.050 57 Q CA -0.082 55.061 55.803 -1.099 0.000 0.912 57 Q CB 0.800 28.668 28.738 -1.451 0.000 1.258 57 Q HN 0.658 nan 8.270 nan 0.000 0.443 58 I N 5.823 126.209 120.570 -0.306 0.000 3.059 58 I HA 0.087 4.257 4.170 0.000 0.000 0.270 58 I C -0.489 175.723 176.117 0.158 0.000 1.238 58 I CA 0.513 61.805 61.300 -0.014 0.000 1.478 58 I CB 0.258 38.299 38.000 0.068 0.000 1.097 58 I HN 0.630 nan 8.210 nan 0.000 0.455 59 W N -1.004 120.189 121.300 -0.178 0.000 3.153 59 W HA 0.410 5.070 4.660 0.000 0.000 0.316 59 W C -1.891 174.538 176.519 -0.150 0.000 1.255 59 W CA -1.160 56.118 57.345 -0.110 0.000 1.192 59 W CB 0.323 29.755 29.460 -0.047 0.000 1.400 59 W HN -0.228 nan 8.180 nan 0.000 0.568 60 D N 1.034 121.494 120.400 0.100 0.000 2.408 60 D HA 0.329 4.970 4.640 0.000 0.000 0.243 60 D C 1.142 177.497 176.300 0.092 0.000 1.075 60 D CA -0.204 53.749 54.000 -0.077 0.000 0.832 60 D CB 2.290 43.076 40.800 -0.023 0.000 1.162 60 D HN 0.352 nan 8.370 nan 0.000 0.515 61 S N 3.150 118.787 115.700 -0.106 0.000 2.428 61 S HA -0.088 4.382 4.470 0.000 0.000 0.230 61 S C 2.004 176.667 174.600 0.105 0.000 1.014 61 S CA 0.350 58.611 58.200 0.102 0.000 0.957 61 S CB -0.298 62.883 63.200 -0.032 0.000 0.784 61 S HN 0.605 nan 8.310 nan 0.000 0.499 62 I N 2.666 123.263 120.570 0.045 0.000 2.110 62 I HA -0.161 4.010 4.170 0.000 0.000 0.236 62 I C 3.072 179.226 176.117 0.061 0.000 1.068 62 I CA 1.748 63.075 61.300 0.047 0.000 1.333 62 I CB -1.063 36.954 38.000 0.028 0.000 1.054 62 I HN 0.491 nan 8.210 nan 0.000 0.402 63 T N -1.991 112.601 114.554 0.062 0.000 2.978 63 T HA 0.223 4.573 4.350 0.000 0.000 0.262 63 T C 1.669 176.421 174.700 0.086 0.000 1.063 63 T CA 0.747 62.886 62.100 0.063 0.000 1.140 63 T CB 0.269 69.167 68.868 0.049 0.000 0.886 63 T HN 0.600 nan 8.240 nan 0.000 0.470 64 G N 1.452 110.334 108.800 0.137 0.000 2.213 64 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 64 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 64 G C 0.074 175.063 174.900 0.148 0.000 0.991 64 G CA -0.080 45.112 45.100 0.155 0.000 0.629 64 G HN 0.653 nan 8.290 nan 0.000 0.517 65 K N 0.419 120.896 120.400 0.129 0.000 2.485 65 K HA 0.400 4.720 4.320 0.000 0.000 0.277 65 K C 0.166 176.868 176.600 0.170 0.000 0.990 65 K CA 0.319 56.673 56.287 0.111 0.000 0.994 65 K CB 1.292 33.839 32.500 0.078 0.000 0.906 65 K HN 0.110 nan 8.250 nan 0.000 0.488 66 V N 1.996 121.996 119.914 0.143 0.000 2.555 66 V HA 0.403 4.523 4.120 0.000 0.000 0.302 66 V C -0.109 176.093 176.094 0.181 0.000 1.038 66 V CA -1.082 61.334 62.300 0.193 0.000 0.887 66 V CB 1.689 33.606 31.823 0.158 0.000 0.991 66 V HN 0.921 nan 8.190 nan 0.000 0.434 67 A N 3.137 126.085 122.820 0.214 0.000 2.371 67 A HA 0.670 4.991 4.320 0.000 0.000 0.257 67 A C 0.317 178.082 177.584 0.302 0.000 1.089 67 A CA -0.083 52.075 52.037 0.202 0.000 0.794 67 A CB 0.451 19.555 19.000 0.174 0.000 1.029 67 A HN 0.742 nan 8.150 nan 0.000 0.488 68 S N 0.397 116.217 115.700 0.200 0.000 2.509 68 S HA 0.775 5.245 4.470 0.000 0.000 0.297 68 S C -0.714 173.983 174.600 0.161 0.000 1.118 68 S CA -0.291 58.001 58.200 0.153 0.000 1.074 68 S CB 0.607 63.802 63.200 -0.009 0.000 1.038 68 S HN 0.771 nan 8.310 nan 0.000 0.498 69 F N 0.099 120.086 119.950 0.061 0.000 2.643 69 F HA 0.965 5.492 4.527 0.000 0.000 0.314 69 F C -0.738 174.974 175.800 -0.147 0.000 1.096 69 F CA -1.377 56.529 58.000 -0.156 0.000 0.953 69 F CB 0.925 39.810 39.000 -0.192 0.000 1.345 69 F HN 0.620 nan 8.300 nan 0.000 0.468 70 A N 0.917 123.682 122.820 -0.092 0.000 2.549 70 A HA 0.791 5.111 4.320 0.000 0.000 0.297 70 A C -1.205 176.323 177.584 -0.093 0.000 1.061 70 A CA -0.553 51.444 52.037 -0.067 0.000 0.690 70 A CB 1.717 20.673 19.000 -0.073 0.000 1.287 70 A HN 1.143 nan 8.150 nan 0.000 0.402 71 T N -0.111 114.496 114.554 0.088 0.000 2.894 71 T HA 0.720 5.070 4.350 0.000 0.000 0.309 71 T C -1.224 173.623 174.700 0.245 0.000 1.208 71 T CA -0.128 62.086 62.100 0.189 0.000 1.016 71 T CB 1.518 70.591 68.868 0.341 0.000 1.192 71 T HN 1.417 nan 8.240 nan 0.000 0.491 72 S N 2.416 118.365 115.700 0.416 0.000 2.548 72 S HA 0.904 5.374 4.470 0.000 0.000 0.276 72 S C -1.713 173.211 174.600 0.539 0.000 1.129 72 S CA -0.670 57.700 58.200 0.284 0.000 0.931 72 S CB 0.492 63.833 63.200 0.235 0.000 1.068 72 S HN 0.697 nan 8.310 nan 0.000 0.480 73 F N 0.262 120.404 119.950 0.320 0.000 2.703 73 F HA 0.764 5.291 4.527 0.000 0.000 0.308 73 F C -0.966 174.964 175.800 0.216 0.000 1.126 73 F CA -0.868 57.337 58.000 0.341 0.000 0.959 73 F CB 1.005 40.236 39.000 0.386 0.000 1.297 73 F HN 0.301 nan 8.300 nan 0.000 0.441 74 S N 2.180 118.119 115.700 0.398 0.000 2.473 74 S HA 0.809 5.279 4.470 0.000 0.000 0.307 74 S C -1.168 173.626 174.600 0.323 0.000 1.094 74 S CA -0.621 57.712 58.200 0.222 0.000 1.070 74 S CB 1.209 64.481 63.200 0.120 0.000 1.019 74 S HN 0.744 nan 8.310 nan 0.000 0.480 75 F N 0.474 120.466 119.950 0.069 0.000 2.640 75 F HA 0.954 5.481 4.527 0.000 0.000 0.324 75 F C -1.336 174.516 175.800 0.086 0.000 1.077 75 F CA -1.265 56.765 58.000 0.050 0.000 0.965 75 F CB 0.875 39.871 39.000 -0.007 0.000 1.351 75 F HN 0.275 nan 8.300 nan 0.000 0.487 76 V N 1.900 121.919 119.914 0.176 0.000 2.760 76 V HA 0.597 4.717 4.120 0.000 0.000 0.309 76 V C -1.208 175.053 176.094 0.278 0.000 1.077 76 V CA -0.814 61.563 62.300 0.127 0.000 0.910 76 V CB 1.889 33.774 31.823 0.102 0.000 1.008 76 V HN 0.795 nan 8.190 nan 0.000 0.424 77 V N 4.522 124.649 119.914 0.354 0.000 2.357 77 V HA 0.433 4.553 4.120 0.000 0.000 0.281 77 V C -0.166 176.142 176.094 0.356 0.000 1.015 77 V CA -0.692 61.810 62.300 0.336 0.000 0.827 77 V CB 1.546 33.691 31.823 0.537 0.000 1.018 77 V HN 0.828 nan 8.190 nan 0.000 0.432 78 K N 4.075 124.564 120.400 0.148 0.000 2.316 78 K HA 0.776 5.097 4.320 0.000 0.000 0.267 78 K C -0.144 176.526 176.600 0.117 0.000 1.025 78 K CA -0.326 56.054 56.287 0.154 0.000 0.896 78 K CB 1.375 33.935 32.500 0.101 0.000 1.124 78 K HN 0.739 nan 8.250 nan 0.000 0.451 79 A N 3.687 126.648 122.820 0.234 0.000 2.306 79 A HA 0.221 4.541 4.320 0.000 0.000 0.314 79 A C 0.179 177.878 177.584 0.191 0.000 1.164 79 A CA -0.605 51.545 52.037 0.188 0.000 0.822 79 A CB 0.657 19.826 19.000 0.282 0.000 1.130 79 A HN 0.882 nan 8.150 nan 0.000 0.496 80 D N 1.083 121.611 120.400 0.213 0.000 2.084 80 D HA -0.048 4.592 4.640 0.000 0.000 0.196 80 D C 0.919 177.302 176.300 0.139 0.000 0.985 80 D CA 1.447 55.559 54.000 0.186 0.000 0.826 80 D CB 0.083 41.009 40.800 0.211 0.000 0.978 80 D HN 0.608 nan 8.370 nan 0.000 0.456 81 K N 0.173 120.658 120.400 0.143 0.000 2.731 81 K HA 0.201 4.521 4.320 0.000 0.000 0.284 81 K C 1.622 178.308 176.600 0.144 0.000 1.027 81 K CA 0.092 56.450 56.287 0.119 0.000 1.040 81 K CB 0.205 32.770 32.500 0.108 0.000 1.334 81 K HN -0.026 nan 8.250 nan 0.000 0.498 82 S N -0.540 115.242 115.700 0.137 0.000 2.527 82 S HA -0.011 4.459 4.470 0.000 0.000 0.222 82 S C -0.059 174.713 174.600 0.287 0.000 0.985 82 S CA 0.547 58.849 58.200 0.170 0.000 0.921 82 S CB 0.061 63.334 63.200 0.121 0.000 0.772 82 S HN 0.466 nan 8.310 nan 0.000 0.529 83 D N -1.067 119.464 120.400 0.217 0.000 2.547 83 D HA 0.768 5.409 4.640 0.000 0.000 0.231 83 D C -0.202 176.148 176.300 0.083 0.000 1.099 83 D CA -0.090 54.007 54.000 0.160 0.000 0.901 83 D CB 2.045 42.919 40.800 0.122 0.000 1.478 83 D HN 0.308 nan 8.370 nan 0.000 0.471 84 G N -0.785 107.991 108.800 -0.040 0.000 2.727 84 G HA2 0.673 4.633 3.960 0.000 0.000 0.289 84 G HA3 0.673 4.633 3.960 0.000 0.000 0.289 84 G C -1.350 173.548 174.900 -0.003 0.000 1.418 84 G CA -0.599 44.479 45.100 -0.035 0.000 0.818 84 G HN 0.727 nan 8.290 nan 0.000 0.486 85 V N -3.331 116.607 119.914 0.039 0.000 3.114 85 V HA 0.686 4.806 4.120 0.000 0.000 0.308 85 V C -0.607 175.610 176.094 0.205 0.000 1.168 85 V CA -0.670 61.698 62.300 0.113 0.000 1.015 85 V CB 2.267 34.079 31.823 -0.019 0.000 1.050 85 V HN 0.680 nan 8.190 nan 0.000 0.433 86 D N 0.674 121.230 120.400 0.261 0.000 2.455 86 D HA 0.465 5.105 4.640 0.000 0.000 0.228 86 D C 0.652 177.241 176.300 0.480 0.000 1.070 86 D CA 1.390 55.552 54.000 0.270 0.000 0.881 86 D CB 1.828 42.709 40.800 0.135 0.000 1.087 86 D HN 1.288 nan 8.370 nan 0.000 0.498 87 G N 0.674 109.724 108.800 0.415 0.000 2.368 87 G HA2 0.274 4.234 3.960 0.000 0.000 0.302 87 G HA3 0.274 4.234 3.960 0.000 0.000 0.302 87 G C -2.310 172.495 174.900 -0.159 0.000 1.329 87 G CA -0.735 44.577 45.100 0.355 0.000 0.935 87 G HN 0.098 nan 8.290 nan 0.000 0.590 88 L N -0.090 121.006 121.223 -0.211 0.000 2.350 88 L HA 1.031 5.371 4.340 0.000 0.000 0.260 88 L C -0.088 176.560 176.870 -0.370 0.000 1.015 88 L CA -0.037 54.632 54.840 -0.286 0.000 0.821 88 L CB 1.993 43.958 42.059 -0.157 0.000 1.370 88 L HN 2.178 nan 8.230 nan 0.000 0.416 89 A N 2.741 125.419 122.820 -0.238 0.000 2.547 89 A HA 0.671 4.991 4.320 0.000 0.000 0.297 89 A C -1.933 175.754 177.584 0.171 0.000 1.056 89 A CA -0.397 51.572 52.037 -0.113 0.000 0.688 89 A CB 0.977 19.774 19.000 -0.339 0.000 1.282 89 A HN 0.685 nan 8.150 nan 0.000 0.400 90 F N 3.221 123.219 119.950 0.080 0.000 2.436 90 F HA 0.806 5.334 4.527 0.000 0.000 0.340 90 F C -0.910 174.911 175.800 0.035 0.000 1.113 90 F CA -1.264 56.685 58.000 -0.085 0.000 1.022 90 F CB 0.922 39.901 39.000 -0.036 0.000 1.128 90 F HN 0.632 nan 8.300 nan 0.000 0.466 91 F N 4.402 123.702 119.950 -1.084 0.000 2.643 91 F HA 0.824 5.351 4.527 0.000 0.000 0.314 91 F C -2.459 172.868 175.800 -0.789 0.000 1.096 91 F CA -1.811 55.753 58.000 -0.727 0.000 0.953 91 F CB 1.117 39.868 39.000 -0.415 0.000 1.345 91 F HN 0.253 nan 8.300 nan 0.000 0.468 92 L N 2.395 123.399 121.223 -0.366 0.000 2.356 92 L HA 0.906 5.246 4.340 0.000 0.000 0.277 92 L C -0.231 176.612 176.870 -0.046 0.000 0.996 92 L CA -0.471 54.172 54.840 -0.329 0.000 0.822 92 L CB 1.481 43.399 42.059 -0.235 0.000 1.256 92 L HN 1.092 nan 8.230 nan 0.000 0.413 93 A N 3.818 126.622 122.820 -0.027 0.000 2.532 93 A HA 0.978 5.298 4.320 0.000 0.000 0.290 93 A C -2.858 174.738 177.584 0.020 0.000 1.143 93 A CA -1.852 50.221 52.037 0.060 0.000 0.728 93 A CB 1.381 20.491 19.000 0.183 0.000 1.317 93 A HN 0.428 nan 8.150 nan 0.000 0.414 94 P HA 0.247 nan 4.420 nan 0.000 0.265 94 P C -0.038 177.278 177.300 0.026 0.000 1.187 94 P CA 0.606 63.727 63.100 0.036 0.000 0.766 94 P CB 0.418 32.136 31.700 0.030 0.000 0.820 95 A N 3.814 126.662 122.820 0.046 0.000 2.591 95 A HA -0.085 4.235 4.320 0.000 0.000 0.244 95 A C 0.788 178.366 177.584 -0.011 0.000 1.031 95 A CA 0.277 52.331 52.037 0.029 0.000 0.767 95 A CB -1.032 17.999 19.000 0.053 0.000 0.942 95 A HN 0.748 nan 8.150 nan 0.000 0.514 96 N N 0.239 118.920 118.700 -0.031 0.000 2.714 96 N HA -0.161 4.580 4.740 0.000 0.000 0.252 96 N C 0.213 175.705 175.510 -0.029 0.000 1.014 96 N CA 1.311 54.335 53.050 -0.044 0.000 0.735 96 N CB -1.363 37.087 38.487 -0.061 0.000 0.924 96 N HN 0.961 nan 8.380 nan 0.000 0.540 97 S N -0.354 115.339 115.700 -0.012 0.000 2.572 97 S HA 0.169 4.640 4.470 0.000 0.000 0.279 97 S C 0.299 174.889 174.600 -0.017 0.000 1.341 97 S CA -0.077 58.117 58.200 -0.010 0.000 1.043 97 S CB 1.122 64.327 63.200 0.008 0.000 0.887 97 S HN 0.189 nan 8.310 nan 0.000 0.516 98 Q N 1.960 121.740 119.800 -0.033 0.000 2.297 98 Q HA 0.456 4.796 4.340 0.000 0.000 0.269 98 Q C -0.298 175.665 176.000 -0.063 0.000 1.051 98 Q CA -0.735 55.045 55.803 -0.038 0.000 0.869 98 Q CB 1.575 30.293 28.738 -0.033 0.000 1.346 98 Q HN 0.785 nan 8.270 nan 0.000 0.457 99 I N 3.217 123.749 120.570 -0.064 0.000 2.587 99 I HA 0.021 4.191 4.170 0.000 0.000 0.284 99 I C -1.795 174.274 176.117 -0.080 0.000 1.134 99 I CA -1.293 59.953 61.300 -0.090 0.000 1.410 99 I CB 0.065 38.023 38.000 -0.070 0.000 1.392 99 I HN 0.196 nan 8.210 nan 0.000 0.545 100 P HA -0.034 nan 4.420 nan 0.000 0.265 100 P C -0.252 177.017 177.300 -0.051 0.000 1.187 100 P CA 0.057 63.113 63.100 -0.074 0.000 0.766 100 P CB 0.495 32.142 31.700 -0.088 0.000 0.820 101 S N 2.156 117.835 115.700 -0.036 0.000 2.516 101 S HA 0.380 4.850 4.470 0.000 0.000 0.282 101 S C 0.959 175.546 174.600 -0.023 0.000 1.286 101 S CA 0.760 58.944 58.200 -0.027 0.000 1.066 101 S CB -0.974 62.215 63.200 -0.020 0.000 0.884 101 S HN 0.880 nan 8.310 nan 0.000 0.491 102 G N 3.594 112.381 108.800 -0.022 0.000 2.353 102 G HA2 -0.200 3.760 3.960 0.000 0.000 0.294 102 G HA3 -0.200 3.760 3.960 0.000 0.000 0.294 102 G C -0.082 174.806 174.900 -0.020 0.000 1.077 102 G CA 0.294 45.383 45.100 -0.018 0.000 1.098 102 G HN 0.799 nan 8.290 nan 0.000 0.511 103 S N -0.386 115.296 115.700 -0.030 0.000 2.489 103 S HA 0.762 5.233 4.470 0.000 0.000 0.291 103 S C 0.813 175.391 174.600 -0.036 0.000 1.151 103 S CA 0.054 58.233 58.200 -0.035 0.000 1.082 103 S CB 1.041 64.206 63.200 -0.058 0.000 1.019 103 S HN 0.664 nan 8.310 nan 0.000 0.492 104 S N 2.567 118.247 115.700 -0.033 0.000 2.652 104 S HA 0.449 4.919 4.470 0.000 0.000 0.270 104 S C 1.374 175.931 174.600 -0.072 0.000 1.243 104 S CA -0.288 57.888 58.200 -0.040 0.000 0.999 104 S CB 1.341 64.540 63.200 -0.002 0.000 0.973 104 S HN 0.870 nan 8.310 nan 0.000 0.544 105 A N 1.585 124.355 122.820 -0.084 0.000 1.968 105 A HA 0.141 4.462 4.320 0.000 0.000 0.217 105 A C 2.024 179.486 177.584 -0.202 0.000 1.169 105 A CA 1.317 53.299 52.037 -0.092 0.000 0.638 105 A CB -1.140 17.816 19.000 -0.074 0.000 0.812 105 A HN 0.880 nan 8.150 nan 0.000 0.446 106 G N -1.542 107.147 108.800 -0.185 0.000 2.679 106 G HA2 0.042 4.002 3.960 0.000 0.000 0.212 106 G HA3 0.042 4.002 3.960 0.000 0.000 0.212 106 G C 1.191 175.833 174.900 -0.431 0.000 1.137 106 G CA 0.810 45.769 45.100 -0.234 0.000 0.787 106 G HN 0.449 nan 8.290 nan 0.000 0.534 107 M N -0.698 118.701 119.600 -0.334 0.000 2.333 107 M HA 0.357 4.837 4.480 0.000 0.000 0.257 107 M C 0.137 176.350 176.300 -0.144 0.000 1.078 107 M CA -0.236 54.937 55.300 -0.213 0.000 1.005 107 M CB 0.305 32.878 32.600 -0.045 0.000 1.444 107 M HN 0.102 nan 8.290 nan 0.000 0.496 108 F N 0.172 120.127 119.950 0.008 0.000 3.084 108 F HA -0.252 4.276 4.527 0.000 0.000 0.286 108 F C 1.244 176.930 175.800 -0.189 0.000 0.855 108 F CA 0.903 58.849 58.000 -0.089 0.000 1.091 108 F CB -2.684 36.264 39.000 -0.088 0.000 1.177 108 F HN 0.417 nan 8.300 nan 0.000 0.542 109 G N -0.495 108.272 108.800 -0.056 0.000 2.179 109 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 109 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 109 G C 0.785 175.510 174.900 -0.292 0.000 1.010 109 G CA 0.479 45.495 45.100 -0.140 0.000 0.736 109 G HN 0.596 nan 8.290 nan 0.000 0.513 110 L N -2.291 118.709 121.223 -0.372 0.000 2.575 110 L HA 0.473 4.813 4.340 0.000 0.000 0.228 110 L C 0.410 176.724 176.870 -0.927 0.000 1.075 110 L CA 0.149 54.529 54.840 -0.768 0.000 0.867 110 L CB 0.272 41.723 42.059 -1.013 0.000 1.097 110 L HN 0.152 nan 8.230 nan 0.000 0.485 111 F N -1.868 117.987 119.950 -0.159 0.000 2.556 111 F HA 0.324 4.852 4.527 0.000 0.000 0.314 111 F C 1.193 176.916 175.800 -0.129 0.000 1.106 111 F CA -0.473 57.438 58.000 -0.149 0.000 0.911 111 F CB 1.784 40.672 39.000 -0.187 0.000 1.190 111 F HN -0.403 nan 8.300 nan 0.000 0.448 112 S N 0.260 116.010 115.700 0.083 0.000 2.428 112 S HA -0.007 4.463 4.470 0.000 0.000 0.230 112 S C 0.714 175.322 174.600 0.014 0.000 1.014 112 S CA 1.158 59.372 58.200 0.023 0.000 0.957 112 S CB -0.058 63.150 63.200 0.013 0.000 0.784 112 S HN 0.761 nan 8.310 nan 0.000 0.499 113 S N -0.605 115.100 115.700 0.009 0.000 2.973 113 S HA 0.433 4.903 4.470 0.000 0.000 0.317 113 S C 0.152 174.649 174.600 -0.171 0.000 1.196 113 S CA 0.064 58.234 58.200 -0.051 0.000 0.894 113 S CB 1.150 64.327 63.200 -0.039 0.000 1.292 113 S HN 0.187 nan 8.310 nan 0.000 0.614 114 S N -0.298 115.284 115.700 -0.197 0.000 2.593 114 S HA 0.359 4.830 4.470 0.000 0.000 0.236 114 S C -0.346 174.083 174.600 -0.285 0.000 0.991 114 S CA -0.530 57.454 58.200 -0.359 0.000 0.963 114 S CB -0.484 62.581 63.200 -0.225 0.000 0.865 114 S HN 0.565 nan 8.310 nan 0.000 0.488 115 D N 2.125 122.402 120.400 -0.205 0.000 2.425 115 D HA 0.258 4.899 4.640 0.000 0.000 0.274 115 D C -0.005 176.176 176.300 -0.198 0.000 1.242 115 D CA -0.273 53.637 54.000 -0.150 0.000 1.060 115 D CB 0.599 41.350 40.800 -0.083 0.000 1.112 115 D HN 0.217 nan 8.370 nan 0.000 0.561 116 S N -0.883 114.741 115.700 -0.126 0.000 2.558 116 S HA 0.114 4.584 4.470 0.000 0.000 0.238 116 S C -0.507 174.061 174.600 -0.055 0.000 1.183 116 S CA -0.558 57.573 58.200 -0.115 0.000 1.185 116 S CB -0.397 62.748 63.200 -0.092 0.000 1.003 116 S HN 0.140 nan 8.310 nan 0.000 0.478 117 K N 1.098 121.476 120.400 -0.037 0.000 2.447 117 K HA 0.080 4.401 4.320 0.000 0.000 0.281 117 K C 1.209 177.821 176.600 0.019 0.000 1.031 117 K CA -0.059 56.227 56.287 -0.002 0.000 1.019 117 K CB 0.707 33.214 32.500 0.010 0.000 0.918 117 K HN 0.249 nan 8.250 nan 0.000 0.476 118 S N 2.020 117.730 115.700 0.017 0.000 2.419 118 S HA -0.133 4.337 4.470 0.000 0.000 0.233 118 S C 1.708 176.331 174.600 0.038 0.000 1.016 118 S CA 1.769 59.984 58.200 0.026 0.000 0.974 118 S CB -0.058 63.154 63.200 0.019 0.000 0.786 118 S HN 0.728 nan 8.310 nan 0.000 0.492 119 S N 0.645 116.366 115.700 0.036 0.000 2.515 119 S HA 0.035 4.505 4.470 0.000 0.000 0.231 119 S C 1.393 176.020 174.600 0.045 0.000 0.987 119 S CA 0.876 59.099 58.200 0.038 0.000 0.936 119 S CB -0.744 62.473 63.200 0.028 0.000 0.766 119 S HN 0.646 nan 8.310 nan 0.000 0.528 120 N N 1.686 120.424 118.700 0.063 0.000 2.069 120 N HA -0.112 4.628 4.740 0.000 0.000 0.191 120 N C 0.043 175.585 175.510 0.054 0.000 1.031 120 N CA 1.218 54.317 53.050 0.082 0.000 0.852 120 N CB -0.363 38.242 38.487 0.197 0.000 1.018 120 N HN 0.444 nan 8.380 nan 0.000 0.423 121 Q N -0.887 118.954 119.800 0.070 0.000 2.463 121 Q HA -0.200 4.140 4.340 0.000 0.000 0.299 121 Q C -1.376 174.653 176.000 0.049 0.000 1.353 121 Q CA 0.186 56.027 55.803 0.063 0.000 0.828 121 Q CB -1.512 27.262 28.738 0.060 0.000 1.157 121 Q HN 0.385 nan 8.270 nan 0.000 0.436 122 I N 0.450 121.059 120.570 0.066 0.000 2.569 122 I HA 0.509 4.679 4.170 0.000 0.000 0.296 122 I C -0.163 176.013 176.117 0.099 0.000 1.028 122 I CA -0.521 60.802 61.300 0.037 0.000 1.082 122 I CB 1.862 39.782 38.000 -0.133 0.000 1.264 122 I HN 0.118 nan 8.210 nan 0.000 0.429 123 I N 5.375 125.993 120.570 0.080 0.000 2.468 123 I HA 0.729 4.900 4.170 0.000 0.000 0.285 123 I C -0.635 175.545 176.117 0.106 0.000 1.039 123 I CA -0.417 60.942 61.300 0.099 0.000 1.074 123 I CB 1.674 39.717 38.000 0.073 0.000 1.228 123 I HN 0.643 nan 8.210 nan 0.000 0.436 124 A N 5.658 128.561 122.820 0.139 0.000 2.515 124 A HA 0.859 5.179 4.320 0.000 0.000 0.296 124 A C -1.404 176.257 177.584 0.127 0.000 1.094 124 A CA -0.536 51.581 52.037 0.135 0.000 0.718 124 A CB 2.195 21.263 19.000 0.114 0.000 1.307 124 A HN 0.333 nan 8.150 nan 0.000 0.408 125 V N 2.374 122.359 119.914 0.120 0.000 2.326 125 V HA 0.347 4.467 4.120 0.000 0.000 0.281 125 V C -0.135 175.787 176.094 -0.285 0.000 1.015 125 V CA -0.370 61.915 62.300 -0.025 0.000 0.823 125 V CB 0.934 32.819 31.823 0.105 0.000 1.009 125 V HN 0.991 nan 8.190 nan 0.000 0.436 126 E N 4.100 124.086 120.200 -0.357 0.000 2.242 126 E HA 0.599 4.949 4.350 0.000 0.000 0.275 126 E C -1.426 174.691 176.600 -0.805 0.000 1.002 126 E CA -0.647 55.464 56.400 -0.481 0.000 0.841 126 E CB 1.404 31.024 29.700 -0.132 0.000 1.109 126 E HN 0.424 nan 8.360 nan 0.000 0.394 127 F N 1.566 121.299 119.950 -0.361 0.000 2.453 127 F HA 0.208 4.735 4.527 0.000 0.000 0.358 127 F C -0.215 175.541 175.800 -0.075 0.000 1.129 127 F CA -0.940 56.768 58.000 -0.487 0.000 1.200 127 F CB 0.927 39.454 39.000 -0.788 0.000 1.431 127 F HN 0.437 nan 8.300 nan 0.000 0.503 128 D N 1.459 121.909 120.400 0.083 0.000 2.339 128 D HA 0.084 4.724 4.640 0.000 0.000 0.256 128 D C 1.247 177.749 176.300 0.337 0.000 1.214 128 D CA 0.317 54.432 54.000 0.193 0.000 0.877 128 D CB 1.382 41.978 40.800 -0.340 0.000 1.111 128 D HN 0.552 nan 8.370 nan 0.000 0.478 129 T N 0.977 115.774 114.554 0.404 0.000 3.037 129 T HA 0.006 4.356 4.350 0.000 0.000 0.252 129 T C 0.664 175.552 174.700 0.314 0.000 1.073 129 T CA 0.048 62.286 62.100 0.230 0.000 1.091 129 T CB -0.010 68.852 68.868 -0.011 0.000 0.935 129 T HN 0.334 nan 8.240 nan 0.000 0.488 130 Y N 2.176 122.621 120.300 0.241 0.000 2.341 130 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 130 Y C -0.569 175.480 175.900 0.248 0.000 1.014 130 Y CA -2.556 55.633 58.100 0.149 0.000 1.111 130 Y CB 1.188 39.680 38.460 0.053 0.000 1.194 130 Y HN 0.213 nan 8.280 nan 0.000 0.462 131 F N 2.371 121.903 119.950 -0.698 0.000 2.837 131 F HA 0.553 5.080 4.527 0.000 0.000 0.328 131 F C 0.448 175.821 175.800 -0.711 0.000 1.173 131 F CA -1.062 56.630 58.000 -0.513 0.000 1.160 131 F CB -0.399 38.482 39.000 -0.198 0.000 1.115 131 F HN 0.598 nan 8.300 nan 0.000 0.512 132 G N 1.603 109.438 108.800 -1.607 0.000 2.340 132 G HA2 0.137 4.097 3.960 0.000 0.000 0.245 132 G HA3 0.137 4.097 3.960 0.000 0.000 0.245 132 G C 0.649 175.291 174.900 -0.431 0.000 1.294 132 G CA -0.242 44.331 45.100 -0.878 0.000 0.896 132 G HN 0.162 nan 8.290 nan 0.000 0.522 133 K N 2.415 122.628 120.400 -0.311 0.000 2.147 133 K HA -0.054 4.266 4.320 0.000 0.000 0.205 133 K C 2.784 179.229 176.600 -0.260 0.000 1.049 133 K CA 1.525 57.661 56.287 -0.252 0.000 0.936 133 K CB -0.376 32.016 32.500 -0.179 0.000 0.722 133 K HN 0.544 nan 8.250 nan 0.000 0.446 134 A N -0.348 122.288 122.820 -0.307 0.000 1.873 134 A HA -0.198 4.122 4.320 0.000 0.000 0.218 134 A C 1.709 178.994 177.584 -0.498 0.000 1.193 134 A CA 1.857 53.610 52.037 -0.473 0.000 0.629 134 A CB -0.672 17.894 19.000 -0.723 0.000 0.826 134 A HN 0.368 nan 8.150 nan 0.000 0.447 135 Y N -1.713 118.566 120.300 -0.036 0.000 2.524 135 Y HA 0.246 4.796 4.550 0.000 0.000 0.270 135 Y C 0.898 176.651 175.900 -0.246 0.000 1.094 135 Y CA 0.034 58.102 58.100 -0.054 0.000 1.276 135 Y CB 0.129 38.591 38.460 0.002 0.000 1.130 135 Y HN 0.270 nan 8.280 nan 0.000 0.536 136 N N 2.195 120.727 118.700 -0.281 0.000 2.886 136 N HA 0.133 4.873 4.740 0.000 0.000 0.285 136 N C -2.266 172.617 175.510 -1.046 0.000 1.706 136 N CA -1.044 51.370 53.050 -1.059 0.000 0.904 136 N CB 0.986 39.116 38.487 -0.595 0.000 1.224 136 N HN 0.062 nan 8.380 nan 0.000 0.488 137 P HA -0.134 nan 4.420 nan 0.000 0.222 137 P C 0.986 178.132 177.300 -0.258 0.000 1.147 137 P CA 0.955 63.831 63.100 -0.372 0.000 0.790 137 P CB -0.060 31.544 31.700 -0.159 0.000 0.780 138 W N 0.130 121.418 121.300 -0.021 0.000 2.467 138 W HA 0.143 4.803 4.660 0.000 0.000 0.275 138 W C 0.232 176.712 176.519 -0.066 0.000 1.239 138 W CA -0.125 57.194 57.345 -0.042 0.000 1.266 138 W CB -1.745 27.689 29.460 -0.044 0.000 1.112 138 W HN -0.247 nan 8.180 nan 0.000 0.576 139 D N 2.896 123.147 120.400 -0.248 0.000 2.368 139 D HA 0.083 4.723 4.640 0.000 0.000 0.240 139 D C -1.543 174.591 176.300 -0.276 0.000 1.169 139 D CA -1.441 52.470 54.000 -0.148 0.000 0.906 139 D CB 0.456 41.222 40.800 -0.057 0.000 1.187 139 D HN -0.052 nan 8.370 nan 0.000 0.435 140 P HA 0.158 nan 4.420 nan 0.000 0.293 140 P C -0.434 176.463 177.300 -0.672 0.000 1.304 140 P CA -0.405 62.300 63.100 -0.658 0.000 0.767 140 P CB 0.878 31.943 31.700 -1.058 0.000 1.247 141 D N -0.174 119.813 120.400 -0.689 0.000 2.870 141 D HA 0.243 4.884 4.640 0.000 0.000 0.241 141 D C -0.262 175.659 176.300 -0.632 0.000 1.234 141 D CA 0.545 54.330 54.000 -0.358 0.000 0.844 141 D CB -0.616 40.162 40.800 -0.038 0.000 1.051 141 D HN 0.277 nan 8.370 nan 0.000 0.469 142 F N -2.432 116.918 119.950 -1.000 0.000 2.799 142 F HA 0.321 4.848 4.527 0.000 0.000 0.316 142 F C -0.742 174.643 175.800 -0.691 0.000 1.155 142 F CA -1.600 55.712 58.000 -1.148 0.000 0.916 142 F CB 0.547 39.318 39.000 -0.382 0.000 1.294 142 F HN -0.452 nan 8.300 nan 0.000 0.447 143 K N 2.407 122.759 120.400 -0.081 0.000 2.451 143 K HA 0.265 4.586 4.320 0.000 0.000 0.280 143 K C -0.497 176.488 176.600 0.641 0.000 1.020 143 K CA 0.035 56.498 56.287 0.294 0.000 1.008 143 K CB 0.024 32.636 32.500 0.186 0.000 0.917 143 K HN 0.812 nan 8.250 nan 0.000 0.478 144 H N 0.959 120.380 119.070 0.586 0.000 2.977 144 H HA 0.472 5.028 4.556 0.000 0.000 0.350 144 H C -0.791 174.789 175.328 0.419 0.000 1.238 144 H CA -1.070 55.322 56.048 0.574 0.000 1.124 144 H CB 0.968 30.977 29.762 0.411 0.000 1.866 144 H HN 0.317 nan 8.280 nan 0.000 0.550 145 I N 0.788 121.562 120.570 0.339 0.000 2.377 145 I HA 0.525 4.695 4.170 0.000 0.000 0.293 145 I C 0.249 176.428 176.117 0.103 0.000 0.987 145 I CA -0.516 60.763 61.300 -0.035 0.000 1.185 145 I CB 1.947 39.909 38.000 -0.063 0.000 1.341 145 I HN 0.783 nan 8.210 nan 0.000 0.455 146 G N 6.612 115.414 108.800 0.005 0.000 2.620 146 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 146 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 146 G C -1.019 173.905 174.900 0.040 0.000 1.347 146 G CA -0.451 44.720 45.100 0.118 0.000 0.971 146 G HN 0.300 nan 8.290 nan 0.000 0.488 147 I N 2.197 122.810 120.570 0.071 0.000 2.301 147 I HA 0.271 4.442 4.170 0.000 0.000 0.292 147 I C -0.806 175.365 176.117 0.090 0.000 1.046 147 I CA -0.839 60.507 61.300 0.077 0.000 1.282 147 I CB 1.007 39.058 38.000 0.084 0.000 1.409 147 I HN 0.271 nan 8.210 nan 0.000 0.484 148 D N 6.197 126.662 120.400 0.109 0.000 2.193 148 D HA 0.440 5.080 4.640 0.000 0.000 0.244 148 D C -0.325 176.053 176.300 0.130 0.000 1.064 148 D CA -0.192 53.880 54.000 0.120 0.000 0.845 148 D CB 2.702 43.619 40.800 0.194 0.000 1.148 148 D HN 0.104 nan 8.370 nan 0.000 0.464 149 V N 3.113 123.078 119.914 0.085 0.000 2.398 149 V HA 0.231 4.351 4.120 0.000 0.000 0.282 149 V C 0.506 176.640 176.094 0.066 0.000 1.014 149 V CA -0.795 61.556 62.300 0.085 0.000 0.838 149 V CB 0.455 32.311 31.823 0.056 0.000 1.018 149 V HN 0.718 nan 8.190 nan 0.000 0.432 150 N N 1.561 120.352 118.700 0.152 0.000 2.857 150 N HA -0.201 4.540 4.740 0.000 0.000 0.242 150 N C 0.241 175.726 175.510 -0.042 0.000 0.983 150 N CA 1.284 54.428 53.050 0.157 0.000 0.934 150 N CB -0.329 38.199 38.487 0.069 0.000 1.115 150 N HN 0.710 nan 8.380 nan 0.000 0.593 151 S N -1.135 114.381 115.700 -0.306 0.000 2.537 151 S HA 0.483 4.953 4.470 0.000 0.000 0.270 151 S C 0.162 174.203 174.600 -0.932 0.000 1.142 151 S CA -0.781 56.962 58.200 -0.763 0.000 0.870 151 S CB 1.555 64.519 63.200 -0.393 0.000 1.112 151 S HN 0.171 nan 8.310 nan 0.000 0.466 152 I N 3.061 122.874 120.570 -1.262 0.000 3.001 152 I HA 0.235 4.405 4.170 0.000 0.000 0.268 152 I C 0.951 176.738 176.117 -0.550 0.000 1.267 152 I CA 1.012 61.794 61.300 -0.864 0.000 1.472 152 I CB -0.300 37.046 38.000 -1.090 0.000 1.089 152 I HN 0.602 nan 8.210 nan 0.000 0.468 153 K N 1.353 121.477 120.400 -0.460 0.000 2.250 153 K HA 0.207 4.527 4.320 0.000 0.000 0.285 153 K C -0.085 176.478 176.600 -0.062 0.000 1.097 153 K CA -0.186 56.015 56.287 -0.144 0.000 0.913 153 K CB 0.280 32.725 32.500 -0.091 0.000 1.179 153 K HN 0.159 nan 8.250 nan 0.000 0.462 154 S N 4.190 119.911 115.700 0.035 0.000 2.558 154 S HA -0.042 4.428 4.470 0.000 0.000 0.291 154 S C 1.569 176.191 174.600 0.036 0.000 1.306 154 S CA -0.346 57.889 58.200 0.058 0.000 1.056 154 S CB 0.321 63.594 63.200 0.122 0.000 0.836 154 S HN 0.730 nan 8.310 nan 0.000 0.504 155 I N -1.368 119.224 120.570 0.038 0.000 2.928 155 I HA 0.284 4.454 4.170 0.000 0.000 0.266 155 I C 0.620 176.763 176.117 0.044 0.000 1.234 155 I CA 0.747 62.067 61.300 0.033 0.000 1.483 155 I CB -0.023 37.997 38.000 0.034 0.000 1.097 155 I HN 0.395 nan 8.210 nan 0.000 0.455 156 K N 1.272 121.708 120.400 0.060 0.000 2.557 156 K HA 0.409 4.729 4.320 0.000 0.000 0.257 156 K C -0.911 175.746 176.600 0.095 0.000 0.933 156 K CA -0.331 55.998 56.287 0.070 0.000 0.820 156 K CB 1.876 34.416 32.500 0.067 0.000 1.330 156 K HN 0.276 nan 8.250 nan 0.000 0.432 157 T N -1.292 113.330 114.554 0.114 0.000 2.864 157 T HA 0.789 5.139 4.350 0.000 0.000 0.289 157 T C -1.014 173.821 174.700 0.224 0.000 1.082 157 T CA -0.784 61.423 62.100 0.178 0.000 1.009 157 T CB 1.803 70.749 68.868 0.129 0.000 1.234 157 T HN 0.229 nan 8.240 nan 0.000 0.526 158 V N 0.808 120.912 119.914 0.316 0.000 3.000 158 V HA 0.469 4.589 4.120 0.000 0.000 0.300 158 V C -0.782 175.524 176.094 0.354 0.000 1.251 158 V CA -1.169 61.288 62.300 0.263 0.000 0.972 158 V CB 2.364 34.293 31.823 0.177 0.000 1.065 158 V HN 1.014 nan 8.190 nan 0.000 0.431 159 K N 2.779 123.218 120.400 0.065 0.000 2.472 159 K HA -0.011 4.309 4.320 0.000 0.000 0.280 159 K C -0.947 175.828 176.600 0.292 0.000 1.028 159 K CA -0.044 56.192 56.287 -0.084 0.000 1.045 159 K CB 0.402 32.611 32.500 -0.485 0.000 0.902 159 K HN 0.647 nan 8.250 nan 0.000 0.478 160 W N 6.458 127.899 121.300 0.234 0.000 2.294 160 W HA 0.232 4.893 4.660 0.000 0.000 0.314 160 W C -0.671 176.029 176.519 0.302 0.000 1.044 160 W CA -1.290 56.237 57.345 0.304 0.000 1.284 160 W CB 0.572 30.267 29.460 0.392 0.000 1.231 160 W HN 0.486 nan 8.180 nan 0.000 0.419 161 D N 6.087 126.694 120.400 0.345 0.000 2.767 161 D HA -0.082 4.558 4.640 0.000 0.000 0.231 161 D C 0.119 176.383 176.300 -0.059 0.000 1.105 161 D CA 0.046 54.107 54.000 0.102 0.000 1.024 161 D CB -0.537 40.328 40.800 0.108 0.000 1.123 161 D HN 0.473 nan 8.370 nan 0.000 0.470 162 W N 2.550 123.455 121.300 -0.658 0.000 2.314 162 W HA -0.052 4.609 4.660 0.000 0.000 0.339 162 W C -0.104 176.107 176.519 -0.513 0.000 1.293 162 W CA -0.168 56.677 57.345 -0.833 0.000 1.288 162 W CB 0.542 29.251 29.460 -1.251 0.000 1.186 162 W HN -0.034 nan 8.180 nan 0.000 0.566 163 R N 5.788 125.520 120.500 -1.281 0.000 2.360 163 R HA 0.133 4.473 4.340 0.000 0.000 0.318 163 R C -0.637 174.779 176.300 -1.473 0.000 0.950 163 R CA -1.162 54.145 56.100 -1.321 0.000 0.837 163 R CB 0.981 30.534 30.300 -1.244 0.000 1.165 163 R HN 0.703 nan 8.270 nan 0.000 0.458 164 N N 0.557 118.312 118.700 -1.574 0.000 2.411 164 N HA 0.005 4.745 4.740 0.000 0.000 0.265 164 N C 0.988 176.262 175.510 -0.394 0.000 1.266 164 N CA 1.166 53.611 53.050 -1.009 0.000 0.889 164 N CB 0.386 38.458 38.487 -0.692 0.000 1.069 164 N HN 0.784 nan 8.380 nan 0.000 0.476 165 G N 1.843 110.568 108.800 -0.125 0.000 2.220 165 G HA2 -0.260 3.700 3.960 0.000 0.000 0.269 165 G HA3 -0.260 3.700 3.960 0.000 0.000 0.269 165 G C -0.113 174.762 174.900 -0.042 0.000 0.977 165 G CA 0.164 45.243 45.100 -0.036 0.000 0.634 165 G HN 0.595 nan 8.290 nan 0.000 0.539 166 E N 0.054 120.196 120.200 -0.098 0.000 2.313 166 E HA 0.496 4.846 4.350 0.000 0.000 0.272 166 E C 0.544 177.214 176.600 0.116 0.000 1.038 166 E CA -0.614 55.775 56.400 -0.018 0.000 0.863 166 E CB 1.823 31.445 29.700 -0.130 0.000 1.060 166 E HN 0.134 nan 8.360 nan 0.000 0.402 167 V N 1.783 121.747 119.914 0.083 0.000 2.555 167 V HA 0.333 4.454 4.120 0.000 0.000 0.286 167 V C 0.294 176.319 176.094 -0.116 0.000 1.044 167 V CA -0.276 62.016 62.300 -0.014 0.000 1.026 167 V CB 0.954 32.774 31.823 -0.005 0.000 0.981 167 V HN 0.706 nan 8.190 nan 0.000 0.480 168 A N 4.273 126.808 122.820 -0.474 0.000 2.330 168 A HA 0.698 5.018 4.320 0.000 0.000 0.327 168 A C -0.705 176.587 177.584 -0.486 0.000 1.155 168 A CA -0.728 50.816 52.037 -0.822 0.000 0.803 168 A CB 0.777 18.970 19.000 -1.346 0.000 1.208 168 A HN 0.749 nan 8.150 nan 0.000 0.477 169 D N 1.496 121.682 120.400 -0.356 0.000 2.256 169 D HA 0.493 5.133 4.640 0.000 0.000 0.240 169 D C -0.669 175.481 176.300 -0.251 0.000 1.062 169 D CA 0.113 53.981 54.000 -0.220 0.000 0.832 169 D CB 1.821 42.539 40.800 -0.136 0.000 1.135 169 D HN 0.172 nan 8.370 nan 0.000 0.484 170 V N 2.082 121.786 119.914 -0.351 0.000 2.555 170 V HA 0.499 4.619 4.120 0.000 0.000 0.302 170 V C 0.017 175.884 176.094 -0.379 0.000 1.038 170 V CA -0.841 61.206 62.300 -0.423 0.000 0.887 170 V CB 2.319 33.663 31.823 -0.798 0.000 0.991 170 V HN 0.243 nan 8.190 nan 0.000 0.434 171 V N 5.743 125.545 119.914 -0.187 0.000 2.483 171 V HA 0.539 4.659 4.120 0.000 0.000 0.297 171 V C -0.530 175.542 176.094 -0.036 0.000 1.027 171 V CA -0.287 61.957 62.300 -0.093 0.000 0.855 171 V CB 1.805 33.598 31.823 -0.050 0.000 0.995 171 V HN 0.711 nan 8.190 nan 0.000 0.424 172 I N 4.729 125.302 120.570 0.005 0.000 2.389 172 I HA 0.570 4.740 4.170 0.000 0.000 0.288 172 I C 0.074 176.205 176.117 0.023 0.000 0.999 172 I CA -0.259 61.076 61.300 0.058 0.000 1.129 172 I CB 2.346 40.432 38.000 0.143 0.000 1.288 172 I HN 0.715 nan 8.210 nan 0.000 0.444 173 T N 2.376 116.905 114.554 -0.041 0.000 2.863 173 T HA 0.525 4.875 4.350 0.000 0.000 0.285 173 T C -1.126 173.439 174.700 -0.226 0.000 1.009 173 T CA -0.766 61.244 62.100 -0.150 0.000 0.989 173 T CB 1.880 70.677 68.868 -0.118 0.000 1.004 173 T HN 0.394 nan 8.240 nan 0.000 0.455 174 Y N 2.161 122.096 120.300 -0.609 0.000 2.326 174 Y HA 0.538 5.089 4.550 0.000 0.000 0.329 174 Y C -0.430 175.248 175.900 -0.370 0.000 0.973 174 Y CA -1.157 56.596 58.100 -0.579 0.000 1.162 174 Y CB 1.415 39.237 38.460 -1.065 0.000 1.147 174 Y HN 0.719 nan 8.280 nan 0.000 0.456 175 R N 5.214 125.262 120.500 -0.755 0.000 2.233 175 R HA 0.499 4.839 4.340 0.000 0.000 0.334 175 R C 0.919 176.794 176.300 -0.709 0.000 1.037 175 R CA 0.173 55.950 56.100 -0.538 0.000 0.920 175 R CB 1.266 31.372 30.300 -0.323 0.000 1.137 175 R HN 0.915 nan 8.270 nan 0.000 0.492 176 A N 6.272 128.784 122.820 -0.513 0.000 1.884 176 A HA -0.152 4.168 4.320 0.000 0.000 0.219 176 A C -0.296 177.174 177.584 -0.190 0.000 1.197 176 A CA 1.345 53.220 52.037 -0.269 0.000 0.637 176 A CB -1.180 17.838 19.000 0.031 0.000 0.827 176 A HN 0.549 nan 8.150 nan 0.000 0.450 177 P HA -0.139 nan 4.420 nan 0.000 0.219 177 P C 1.082 178.313 177.300 -0.115 0.000 1.146 177 P CA 2.114 65.152 63.100 -0.103 0.000 0.808 177 P CB -0.418 31.230 31.700 -0.086 0.000 0.779 178 T N -5.259 109.194 114.554 -0.170 0.000 3.044 178 T HA 0.246 4.596 4.350 0.000 0.000 0.260 178 T C 0.704 175.308 174.700 -0.161 0.000 1.019 178 T CA -0.436 61.579 62.100 -0.142 0.000 0.921 178 T CB -0.471 68.319 68.868 -0.131 0.000 1.053 178 T HN 0.028 nan 8.240 nan 0.000 0.533 179 K N 0.814 121.066 120.400 -0.246 0.000 3.016 179 K HA -0.148 4.172 4.320 0.000 0.000 0.262 179 K C -0.091 176.410 176.600 -0.165 0.000 1.043 179 K CA 0.596 56.770 56.287 -0.188 0.000 0.761 179 K CB -2.107 30.393 32.500 -0.001 0.000 1.230 179 K HN 0.459 nan 8.250 nan 0.000 0.485 180 S N 1.055 116.559 115.700 -0.326 0.000 2.422 180 S HA 0.435 4.905 4.470 0.000 0.000 0.298 180 S C -0.603 173.912 174.600 -0.142 0.000 1.118 180 S CA -0.930 57.164 58.200 -0.176 0.000 1.083 180 S CB 0.663 63.769 63.200 -0.158 0.000 0.971 180 S HN 0.302 nan 8.310 nan 0.000 0.478 181 L N 6.337 127.592 121.223 0.053 0.000 2.262 181 L HA 0.563 4.903 4.340 0.000 0.000 0.288 181 L C -0.340 176.568 176.870 0.064 0.000 1.035 181 L CA 0.347 55.267 54.840 0.134 0.000 0.820 181 L CB 1.182 43.390 42.059 0.248 0.000 1.204 181 L HN 0.591 nan 8.230 nan 0.000 0.424 182 T N 4.424 118.994 114.554 0.027 0.000 2.797 182 T HA 0.616 4.966 4.350 0.000 0.000 0.279 182 T C -0.676 174.050 174.700 0.044 0.000 0.991 182 T CA -0.428 61.687 62.100 0.025 0.000 0.979 182 T CB 1.605 70.468 68.868 -0.008 0.000 0.943 182 T HN 0.281 nan 8.240 nan 0.000 0.444 183 V N 2.358 122.306 119.914 0.058 0.000 2.378 183 V HA 0.362 4.482 4.120 0.000 0.000 0.288 183 V C -0.156 175.976 176.094 0.063 0.000 1.016 183 V CA -0.856 61.490 62.300 0.075 0.000 0.840 183 V CB 1.388 33.266 31.823 0.092 0.000 0.994 183 V HN 1.045 nan 8.190 nan 0.000 0.431 184 C N 7.193 126.517 119.300 0.039 0.000 2.264 184 C HA 0.698 5.158 4.460 0.000 0.000 0.322 184 C C -0.181 174.813 174.990 0.007 0.000 1.210 184 C CA -0.533 58.498 59.018 0.021 0.000 1.539 184 C CB -0.434 27.302 27.740 -0.007 0.000 2.167 184 C HN 0.887 nan 8.230 nan 0.000 0.463 185 L N 6.240 127.487 121.223 0.039 0.000 2.346 185 L HA 0.877 5.217 4.340 0.000 0.000 0.276 185 L C -0.214 176.647 176.870 -0.014 0.000 1.006 185 L CA 0.370 55.210 54.840 0.001 0.000 0.817 185 L CB 1.768 43.875 42.059 0.081 0.000 1.272 185 L HN 0.742 nan 8.230 nan 0.000 0.421 186 S N 2.228 117.854 115.700 -0.124 0.000 2.537 186 S HA 0.531 5.001 4.470 0.000 0.000 0.270 186 S C -1.518 172.964 174.600 -0.197 0.000 1.142 186 S CA -0.683 57.473 58.200 -0.074 0.000 0.870 186 S CB 1.202 64.389 63.200 -0.020 0.000 1.112 186 S HN 0.470 nan 8.310 nan 0.000 0.466 187 Y N 2.590 122.894 120.300 0.007 0.000 2.402 187 Y HA 0.424 4.974 4.550 0.000 0.000 0.332 187 Y C -1.577 174.306 175.900 -0.028 0.000 0.960 187 Y CA -1.961 56.123 58.100 -0.026 0.000 1.228 187 Y CB 1.810 40.251 38.460 -0.031 0.000 1.120 187 Y HN 0.542 nan 8.280 nan 0.000 0.491 188 P HA -0.148 nan 4.420 nan 0.000 0.222 188 P C 1.032 178.360 177.300 0.048 0.000 1.147 188 P CA 1.260 64.388 63.100 0.047 0.000 0.790 188 P CB 0.442 32.152 31.700 0.018 0.000 0.780 189 S N 1.364 117.103 115.700 0.064 0.000 2.359 189 S HA -0.172 4.298 4.470 0.000 0.000 0.223 189 S C 1.291 175.891 174.600 0.001 0.000 1.039 189 S CA 2.090 60.303 58.200 0.021 0.000 1.042 189 S CB -0.856 62.344 63.200 0.001 0.000 0.915 189 S HN 0.418 nan 8.310 nan 0.000 0.439 190 D N -1.518 118.885 120.400 0.006 0.000 2.527 190 D HA 0.346 4.987 4.640 0.000 0.000 0.224 190 D C 0.905 177.213 176.300 0.014 0.000 1.217 190 D CA 0.392 54.385 54.000 -0.012 0.000 0.819 190 D CB -0.326 40.440 40.800 -0.057 0.000 1.061 190 D HN 0.392 nan 8.370 nan 0.000 0.515 191 G N 0.085 108.914 108.800 0.048 0.000 2.143 191 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 191 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 191 G C 0.306 175.252 174.900 0.078 0.000 0.991 191 G CA 0.405 45.538 45.100 0.054 0.000 0.689 191 G HN 0.423 nan 8.290 nan 0.000 0.522 192 T N 1.386 116.012 114.554 0.119 0.000 2.870 192 T HA 0.527 4.878 4.350 0.000 0.000 0.300 192 T C 0.342 175.172 174.700 0.217 0.000 0.989 192 T CA 0.866 63.060 62.100 0.156 0.000 1.139 192 T CB 1.194 70.156 68.868 0.157 0.000 0.920 192 T HN 0.432 nan 8.240 nan 0.000 0.537 193 S N 3.741 119.540 115.700 0.166 0.000 2.547 193 S HA 0.590 5.060 4.470 0.000 0.000 0.281 193 S C -0.765 173.933 174.600 0.163 0.000 1.118 193 S CA -1.098 57.191 58.200 0.149 0.000 0.947 193 S CB 1.349 64.602 63.200 0.087 0.000 1.053 193 S HN 0.609 nan 8.310 nan 0.000 0.482 194 N N 1.515 120.323 118.700 0.180 0.000 2.249 194 N HA 0.643 5.383 4.740 0.000 0.000 0.296 194 N C -1.321 174.270 175.510 0.134 0.000 1.051 194 N CA -0.443 52.720 53.050 0.188 0.000 0.815 194 N CB 2.183 40.850 38.487 0.301 0.000 1.487 194 N HN 0.670 nan 8.380 nan 0.000 0.475 195 I N 1.248 121.884 120.570 0.109 0.000 2.802 195 I HA 0.602 4.773 4.170 0.000 0.000 0.298 195 I C -1.674 174.490 176.117 0.079 0.000 1.176 195 I CA -0.923 60.425 61.300 0.081 0.000 1.025 195 I CB 2.061 40.095 38.000 0.056 0.000 1.243 195 I HN 0.447 nan 8.210 nan 0.000 0.424 196 I N 4.675 125.286 120.570 0.069 0.000 2.787 196 I HA 0.546 4.717 4.170 0.000 0.000 0.294 196 I C -1.459 174.690 176.117 0.054 0.000 1.365 196 I CA 0.243 61.582 61.300 0.066 0.000 1.029 196 I CB 2.426 40.473 38.000 0.078 0.000 1.313 196 I HN 0.531 nan 8.210 nan 0.000 0.431 197 T N 5.676 120.258 114.554 0.048 0.000 2.912 197 T HA 0.985 5.335 4.350 0.000 0.000 0.299 197 T C -1.205 173.523 174.700 0.046 0.000 1.052 197 T CA -0.318 61.807 62.100 0.040 0.000 0.996 197 T CB 1.706 70.586 68.868 0.020 0.000 1.070 197 T HN 0.906 nan 8.240 nan 0.000 0.465 198 A N 1.461 124.314 122.820 0.054 0.000 2.606 198 A HA 0.804 5.125 4.320 0.000 0.000 0.293 198 A C -0.664 176.958 177.584 0.065 0.000 1.082 198 A CA -0.729 51.342 52.037 0.058 0.000 0.685 198 A CB 1.633 20.675 19.000 0.070 0.000 1.284 198 A HN 0.616 nan 8.150 nan 0.000 0.408 199 S N -0.060 115.673 115.700 0.056 0.000 2.475 199 S HA 0.616 5.086 4.470 0.000 0.000 0.281 199 S C -0.614 174.042 174.600 0.092 0.000 1.198 199 S CA -0.295 57.941 58.200 0.060 0.000 1.063 199 S CB 0.730 63.948 63.200 0.031 0.000 0.972 199 S HN 0.833 nan 8.310 nan 0.000 0.486 200 V N 3.221 123.227 119.914 0.154 0.000 2.733 200 V HA 0.339 4.459 4.120 0.000 0.000 0.306 200 V C -1.014 175.198 176.094 0.196 0.000 1.084 200 V CA -0.948 61.447 62.300 0.158 0.000 0.905 200 V CB 2.264 34.189 31.823 0.169 0.000 1.010 200 V HN 0.758 nan 8.190 nan 0.000 0.424 201 D N 3.532 123.987 120.400 0.091 0.000 2.443 201 D HA 0.418 5.059 4.640 0.000 0.000 0.221 201 D C 1.010 177.298 176.300 -0.021 0.000 1.097 201 D CA -0.265 53.769 54.000 0.056 0.000 0.865 201 D CB 1.276 42.070 40.800 -0.010 0.000 1.034 201 D HN 0.429 nan 8.370 nan 0.000 0.511 202 L N 3.070 124.275 121.223 -0.030 0.000 2.079 202 L HA -0.148 4.192 4.340 0.000 0.000 0.210 202 L C 2.362 179.100 176.870 -0.220 0.000 1.081 202 L CA 0.921 55.697 54.840 -0.106 0.000 0.752 202 L CB -0.266 41.725 42.059 -0.113 0.000 0.896 202 L HN 0.418 nan 8.230 nan 0.000 0.433 203 K N 0.404 120.550 120.400 -0.423 0.000 2.103 203 K HA -0.172 4.148 4.320 0.000 0.000 0.207 203 K C 1.994 178.215 176.600 -0.631 0.000 1.048 203 K CA 1.377 57.075 56.287 -0.983 0.000 0.930 203 K CB -0.029 31.979 32.500 -0.821 0.000 0.716 203 K HN 0.310 nan 8.250 nan 0.000 0.444 204 A N -0.154 122.481 122.820 -0.308 0.000 2.169 204 A HA 0.074 4.394 4.320 0.000 0.000 0.212 204 A C 1.671 179.208 177.584 -0.079 0.000 1.153 204 A CA 0.697 52.633 52.037 -0.168 0.000 0.756 204 A CB 0.006 18.942 19.000 -0.107 0.000 0.813 204 A HN 0.268 nan 8.150 nan 0.000 0.471 205 I N -1.405 119.129 120.570 -0.060 0.000 3.565 205 I HA 0.208 4.378 4.170 0.000 0.000 0.287 205 I C 0.186 176.339 176.117 0.060 0.000 1.193 205 I CA 0.275 61.580 61.300 0.008 0.000 1.402 205 I CB 0.283 38.292 38.000 0.015 0.000 1.284 205 I HN 0.061 nan 8.210 nan 0.000 0.454 206 L N 2.121 123.399 121.223 0.091 0.000 2.352 206 L HA 0.458 4.798 4.340 0.000 0.000 0.269 206 L C -2.270 174.832 176.870 0.387 0.000 1.034 206 L CA -1.900 53.049 54.840 0.182 0.000 0.806 206 L CB 0.747 42.898 42.059 0.153 0.000 1.244 206 L HN -0.171 nan 8.230 nan 0.000 0.447 207 P HA 0.082 nan 4.420 nan 0.000 0.275 207 P C 0.051 177.406 177.300 0.091 0.000 1.266 207 P CA -0.348 62.906 63.100 0.257 0.000 0.793 207 P CB 0.976 32.755 31.700 0.131 0.000 1.074 208 E N -0.402 119.576 120.200 -0.369 0.000 2.085 208 E HA -0.152 4.199 4.350 0.000 0.000 0.194 208 E C -0.176 176.031 176.600 -0.656 0.000 0.994 208 E CA 1.358 57.177 56.400 -0.968 0.000 0.801 208 E CB -0.035 29.140 29.700 -0.875 0.000 0.743 208 E HN 0.437 nan 8.360 nan 0.000 0.453 209 W N 0.664 121.844 121.300 -0.199 0.000 2.417 209 W HA 0.338 4.998 4.660 0.000 0.000 0.315 209 W C -0.426 176.051 176.519 -0.070 0.000 1.045 209 W CA -0.819 56.457 57.345 -0.115 0.000 1.221 209 W CB 1.216 30.612 29.460 -0.107 0.000 1.309 209 W HN -0.225 nan 8.180 nan 0.000 0.453 210 V N 0.161 120.149 119.914 0.123 0.000 3.113 210 V HA 0.817 4.937 4.120 0.000 0.000 0.316 210 V C -0.462 175.640 176.094 0.013 0.000 1.125 210 V CA -1.083 61.243 62.300 0.044 0.000 1.026 210 V CB 1.883 33.691 31.823 -0.025 0.000 1.080 210 V HN 0.298 nan 8.190 nan 0.000 0.444 211 S N 0.697 116.355 115.700 -0.069 0.000 2.502 211 S HA 0.789 5.259 4.470 0.000 0.000 0.304 211 S C -0.492 173.912 174.600 -0.326 0.000 1.097 211 S CA -0.393 57.729 58.200 -0.131 0.000 1.045 211 S CB 1.500 64.640 63.200 -0.099 0.000 1.019 211 S HN 1.515 nan 8.310 nan 0.000 0.481 212 V N 1.081 120.767 119.914 -0.380 0.000 2.769 212 V HA 1.115 5.235 4.120 0.000 0.000 0.312 212 V C 0.366 176.067 176.094 -0.654 0.000 1.058 212 V CA -0.161 61.740 62.300 -0.665 0.000 0.952 212 V CB 0.992 32.459 31.823 -0.593 0.000 1.019 212 V HN 1.045 nan 8.190 nan 0.000 0.445 213 G N 1.676 109.717 108.800 -1.265 0.000 2.325 213 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 213 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 213 G C -1.955 172.097 174.900 -1.413 0.000 1.274 213 G CA -0.757 43.655 45.100 -1.146 0.000 0.857 213 G HN 0.724 nan 8.290 nan 0.000 0.499 214 F N 0.785 120.469 119.950 -0.443 0.000 2.538 214 F HA 0.839 5.366 4.527 0.000 0.000 0.325 214 F C 0.720 176.584 175.800 0.106 0.000 1.066 214 F CA -0.289 57.597 58.000 -0.190 0.000 0.946 214 F CB 2.649 41.426 39.000 -0.373 0.000 1.199 214 F HN 0.723 nan 8.300 nan 0.000 0.473 215 S N 0.091 115.938 115.700 0.244 0.000 2.607 215 S HA 0.993 5.463 4.470 0.000 0.000 0.273 215 S C -0.819 173.755 174.600 -0.042 0.000 1.148 215 S CA -0.492 57.742 58.200 0.056 0.000 0.833 215 S CB 2.003 65.107 63.200 -0.159 0.000 1.130 215 S HN 1.322 nan 8.310 nan 0.000 0.470 216 G N -1.102 107.674 108.800 -0.040 0.000 2.523 216 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 216 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 216 G C -0.658 174.215 174.900 -0.046 0.000 1.450 216 G CA -0.180 44.858 45.100 -0.103 0.000 0.790 216 G HN 1.525 nan 8.290 nan 0.000 0.496 217 G N -1.853 106.892 108.800 -0.092 0.000 2.677 217 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 217 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 217 G C -1.864 173.022 174.900 -0.023 0.000 1.435 217 G CA -0.454 44.627 45.100 -0.031 0.000 0.826 217 G HN 1.267 nan 8.290 nan 0.000 0.491 218 V N 1.433 121.368 119.914 0.036 0.000 2.357 218 V HA 0.492 4.612 4.120 0.000 0.000 0.281 218 V C 1.147 177.246 176.094 0.009 0.000 1.015 218 V CA 0.332 62.675 62.300 0.072 0.000 0.827 218 V CB 1.077 32.987 31.823 0.146 0.000 1.018 218 V HN 1.100 nan 8.190 nan 0.000 0.432 219 G N 3.391 112.155 108.800 -0.060 0.000 2.464 219 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 219 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 219 G C 0.559 175.373 174.900 -0.144 0.000 1.138 219 G CA 0.186 45.206 45.100 -0.134 0.000 0.793 219 G HN 0.606 nan 8.290 nan 0.000 0.539 220 N N -0.529 118.104 118.700 -0.110 0.000 2.519 220 N HA 0.400 5.141 4.740 0.000 0.000 0.286 220 N C 1.093 176.611 175.510 0.012 0.000 1.079 220 N CA -0.077 52.923 53.050 -0.083 0.000 0.878 220 N CB 1.604 40.009 38.487 -0.137 0.000 1.375 220 N HN -0.051 nan 8.380 nan 0.000 0.514 221 A N 3.069 125.910 122.820 0.036 0.000 2.076 221 A HA -0.101 4.219 4.320 0.000 0.000 0.220 221 A C 1.949 179.592 177.584 0.097 0.000 1.160 221 A CA 1.883 53.975 52.037 0.092 0.000 0.653 221 A CB -0.347 18.677 19.000 0.041 0.000 0.801 221 A HN 0.743 nan 8.150 nan 0.000 0.455 222 A N -0.615 122.239 122.820 0.057 0.000 2.067 222 A HA 0.022 4.342 4.320 0.000 0.000 0.217 222 A C 1.273 178.912 177.584 0.091 0.000 1.156 222 A CA 0.935 53.007 52.037 0.058 0.000 0.683 222 A CB -0.092 18.926 19.000 0.031 0.000 0.808 222 A HN 0.561 nan 8.150 nan 0.000 0.455 223 E N -0.689 119.568 120.200 0.095 0.000 3.105 223 E HA 0.223 4.573 4.350 0.000 0.000 0.219 223 E C -0.894 175.789 176.600 0.137 0.000 1.064 223 E CA -0.671 55.790 56.400 0.101 0.000 1.342 223 E CB 0.063 29.795 29.700 0.054 0.000 1.295 223 E HN 0.531 nan 8.360 nan 0.000 0.438 224 F N 3.108 123.079 119.950 0.034 0.000 2.553 224 F HA 0.006 4.533 4.527 0.000 0.000 0.356 224 F C 0.487 176.316 175.800 0.050 0.000 1.142 224 F CA 0.341 58.368 58.000 0.046 0.000 1.322 224 F CB 0.498 39.520 39.000 0.038 0.000 1.126 224 F HN 0.115 nan 8.300 nan 0.000 0.599 225 E N 2.167 121.746 120.200 -1.035 0.000 2.388 225 E HA 0.366 4.716 4.350 0.000 0.000 0.280 225 E C -1.598 174.325 176.600 -1.127 0.000 1.019 225 E CA -1.030 54.879 56.400 -0.819 0.000 0.806 225 E CB 1.305 30.777 29.700 -0.380 0.000 1.246 225 E HN 0.586 nan 8.360 nan 0.000 0.443 226 T N -0.658 113.484 114.554 -0.687 0.000 2.899 226 T HA 0.383 4.733 4.350 0.000 0.000 0.284 226 T C -0.170 174.203 174.700 -0.545 0.000 1.004 226 T CA -0.612 61.225 62.100 -0.438 0.000 1.043 226 T CB 0.743 69.553 68.868 -0.096 0.000 1.013 226 T HN 0.558 nan 8.240 nan 0.000 0.518 227 H N 1.225 120.302 119.070 0.012 0.000 2.490 227 H HA 0.296 4.852 4.556 0.000 0.000 0.230 227 H C -1.232 174.109 175.328 0.022 0.000 1.417 227 H CA -0.669 55.410 56.048 0.051 0.000 1.449 227 H CB 0.361 30.130 29.762 0.011 0.000 1.649 227 H HN 0.622 nan 8.280 nan 0.000 0.519 228 D N 2.166 122.641 120.400 0.126 0.000 2.233 228 D HA 0.157 4.797 4.640 0.000 0.000 0.240 228 D C 0.424 176.769 176.300 0.075 0.000 1.074 228 D CA -0.454 53.590 54.000 0.074 0.000 0.838 228 D CB 2.874 43.727 40.800 0.089 0.000 1.124 228 D HN 0.252 nan 8.370 nan 0.000 0.475 229 V N 1.535 121.411 119.914 -0.064 0.000 2.427 229 V HA 0.233 4.353 4.120 0.000 0.000 0.286 229 V C 0.169 176.370 176.094 0.178 0.000 1.034 229 V CA -0.463 61.803 62.300 -0.057 0.000 0.893 229 V CB 1.309 32.780 31.823 -0.585 0.000 0.982 229 V HN 0.324 nan 8.190 nan 0.000 0.452 230 L N 4.739 126.140 121.223 0.297 0.000 2.202 230 L HA 0.361 4.702 4.340 0.000 0.000 0.205 230 L C 1.264 178.407 176.870 0.456 0.000 1.083 230 L CA 1.538 56.592 54.840 0.356 0.000 0.790 230 L CB -0.576 41.619 42.059 0.227 0.000 0.942 230 L HN 1.085 nan 8.230 nan 0.000 0.452 231 S N -3.185 112.801 115.700 0.475 0.000 2.607 231 S HA 0.589 5.059 4.470 0.000 0.000 0.273 231 S C -1.939 173.079 174.600 0.697 0.000 1.148 231 S CA -0.723 57.728 58.200 0.418 0.000 0.833 231 S CB 2.211 65.581 63.200 0.284 0.000 1.130 231 S HN 0.091 nan 8.310 nan 0.000 0.470 232 W N 1.734 123.304 121.300 0.450 0.000 3.544 232 W HA 0.591 5.251 4.660 0.000 0.000 0.326 232 W C -2.704 174.092 176.519 0.461 0.000 1.137 232 W CA -1.285 56.430 57.345 0.617 0.000 1.252 232 W CB 0.958 30.968 29.460 0.916 0.000 1.302 232 W HN 0.849 nan 8.180 nan 0.000 0.467 233 Y N 7.409 127.916 120.300 0.344 0.000 2.429 233 Y HA 0.758 5.309 4.550 0.000 0.000 0.342 233 Y C -1.887 173.871 175.900 -0.237 0.000 1.004 233 Y CA -1.775 56.277 58.100 -0.081 0.000 1.075 233 Y CB 1.375 39.827 38.460 -0.013 0.000 1.214 233 Y HN 0.264 nan 8.280 nan 0.000 0.455 234 F N 4.169 123.082 119.950 -1.729 0.000 2.628 234 F HA 0.578 5.105 4.527 0.000 0.000 0.309 234 F C -1.503 173.404 175.800 -1.488 0.000 1.108 234 F CA -0.222 56.881 58.000 -1.494 0.000 0.971 234 F CB 1.988 39.974 39.000 -1.691 0.000 1.279 234 F HN 0.566 nan 8.300 nan 0.000 0.441 235 T N 3.392 116.953 114.554 -1.655 0.000 3.041 235 T HA 0.661 5.011 4.350 0.000 0.000 0.321 235 T C -1.584 172.575 174.700 -0.902 0.000 1.184 235 T CA -0.067 61.424 62.100 -1.014 0.000 1.050 235 T CB 1.149 69.668 68.868 -0.582 0.000 1.159 235 T HN 1.111 nan 8.240 nan 0.000 0.469 236 S N 3.742 119.169 115.700 -0.455 0.000 2.632 236 S HA 0.766 5.236 4.470 0.000 0.000 0.289 236 S C -1.265 173.300 174.600 -0.058 0.000 1.115 236 S CA -0.768 57.333 58.200 -0.165 0.000 0.889 236 S CB 2.095 65.310 63.200 0.026 0.000 1.116 236 S HN 0.908 nan 8.310 nan 0.000 0.486 237 N N 1.133 119.837 118.700 0.006 0.000 2.554 237 N HA 0.217 4.957 4.740 0.000 0.000 0.271 237 N C -1.949 173.578 175.510 0.029 0.000 1.081 237 N CA -0.425 52.628 53.050 0.005 0.000 0.994 237 N CB 1.400 39.877 38.487 -0.016 0.000 1.641 237 N HN 0.719 nan 8.380 nan 0.000 0.511 238 L N 2.812 124.046 121.223 0.020 0.000 2.283 238 L HA 0.516 4.856 4.340 0.000 0.000 0.287 238 L C 0.531 177.414 176.870 0.023 0.000 1.073 238 L CA 0.511 55.367 54.840 0.026 0.000 0.822 238 L CB 0.563 42.624 42.059 0.004 0.000 1.186 238 L HN 0.872 nan 8.230 nan 0.000 0.436 239 E N 0.000 120.217 120.200 0.029 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