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 1qoo_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 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 D N 1.443 121.841 120.400 -0.005 0.000 2.357 4 D HA 0.269 4.909 4.640 0.000 0.000 0.242 4 D C 0.413 176.712 176.300 -0.000 0.000 1.153 4 D CA -0.211 53.782 54.000 -0.011 0.000 0.918 4 D CB 0.680 41.460 40.800 -0.033 0.000 1.181 4 D HN 0.517 nan 8.370 nan 0.000 0.435 5 D N -0.136 120.268 120.400 0.005 0.000 2.092 5 D HA -0.070 4.570 4.640 0.000 0.000 0.193 5 D C 0.623 176.946 176.300 0.039 0.000 0.994 5 D CA 1.080 55.096 54.000 0.026 0.000 0.828 5 D CB 0.083 40.900 40.800 0.028 0.000 0.963 5 D HN 0.157 nan 8.370 nan 0.000 0.450 6 L N -1.371 119.863 121.223 0.019 0.000 2.434 6 L HA 0.526 4.867 4.340 0.000 0.000 0.260 6 L C -1.489 175.329 176.870 -0.087 0.000 0.983 6 L CA -0.484 54.371 54.840 0.026 0.000 0.820 6 L CB 2.540 44.667 42.059 0.113 0.000 1.361 6 L HN -0.184 nan 8.230 nan 0.000 0.410 7 S N 3.317 118.950 115.700 -0.111 0.000 2.599 7 S HA 0.695 5.165 4.470 0.000 0.000 0.269 7 S C -1.496 172.971 174.600 -0.221 0.000 1.135 7 S CA -0.504 57.533 58.200 -0.270 0.000 1.027 7 S CB 0.210 63.325 63.200 -0.140 0.000 1.129 7 S HN 0.654 nan 8.310 nan 0.000 0.458 8 F N 2.561 122.236 119.950 -0.459 0.000 2.588 8 F HA 0.893 5.420 4.527 0.000 0.000 0.314 8 F C -0.741 174.686 175.800 -0.622 0.000 1.069 8 F CA -1.071 56.588 58.000 -0.568 0.000 0.931 8 F CB 1.287 39.794 39.000 -0.823 0.000 1.260 8 F HN 0.506 nan 8.300 nan 0.000 0.465 9 N N 1.297 119.829 118.700 -0.279 0.000 2.397 9 N HA 0.580 5.320 4.740 0.000 0.000 0.291 9 N C -2.378 172.987 175.510 -0.242 0.000 1.065 9 N CA -0.462 52.491 53.050 -0.163 0.000 0.884 9 N CB 1.318 39.880 38.487 0.125 0.000 1.551 9 N HN 0.533 nan 8.380 nan 0.000 0.487 10 F N 1.876 121.898 119.950 0.119 0.000 2.434 10 F HA 0.367 4.894 4.527 0.000 0.000 0.355 10 F C 0.844 176.590 175.800 -0.091 0.000 1.115 10 F CA -1.037 56.925 58.000 -0.063 0.000 1.010 10 F CB 1.588 40.430 39.000 -0.262 0.000 1.234 10 F HN 0.492 nan 8.300 nan 0.000 0.439 11 D N 1.523 121.988 120.400 0.109 0.000 2.277 11 D HA -0.043 4.597 4.640 0.000 0.000 0.208 11 D C 0.734 177.049 176.300 0.025 0.000 0.962 11 D CA 1.148 55.190 54.000 0.071 0.000 0.865 11 D CB 0.699 41.537 40.800 0.063 0.000 0.939 11 D HN 0.442 nan 8.370 nan 0.000 0.510 12 K N -0.917 119.442 120.400 -0.067 0.000 2.607 12 K HA 0.291 4.611 4.320 0.000 0.000 0.287 12 K C -1.721 174.722 176.600 -0.262 0.000 0.996 12 K CA -0.585 55.657 56.287 -0.075 0.000 0.876 12 K CB 1.094 33.621 32.500 0.046 0.000 1.496 12 K HN -0.293 nan 8.250 nan 0.000 0.415 13 F N 0.739 120.761 119.950 0.119 0.000 2.541 13 F HA 0.558 5.085 4.527 0.000 0.000 0.331 13 F C -0.060 175.772 175.800 0.055 0.000 1.057 13 F CA -0.732 57.303 58.000 0.058 0.000 0.975 13 F CB 1.935 40.980 39.000 0.073 0.000 1.246 13 F HN 0.191 nan 8.300 nan 0.000 0.484 14 V N -0.382 119.670 119.914 0.231 0.000 2.656 14 V HA 0.622 4.742 4.120 0.000 0.000 0.307 14 V C -2.770 173.398 176.094 0.123 0.000 1.051 14 V CA -2.843 59.541 62.300 0.141 0.000 0.893 14 V CB 1.464 33.343 31.823 0.094 0.000 0.999 14 V HN 0.519 nan 8.190 nan 0.000 0.426 15 P HA 0.040 nan 4.420 nan 0.000 0.262 15 P C -0.164 177.139 177.300 0.005 0.000 1.182 15 P CA 0.733 63.835 63.100 0.005 0.000 0.761 15 P CB -0.161 31.535 31.700 -0.007 0.000 0.795 16 N N -0.277 118.391 118.700 -0.054 0.000 2.681 16 N HA -0.212 4.528 4.740 0.000 0.000 0.259 16 N C -0.116 175.474 175.510 0.132 0.000 1.066 16 N CA 0.459 53.513 53.050 0.007 0.000 0.717 16 N CB -1.244 37.234 38.487 -0.014 0.000 0.885 16 N HN 0.607 nan 8.380 nan 0.000 0.547 17 Q N 0.755 120.712 119.800 0.261 0.000 2.296 17 Q HA 0.137 4.477 4.340 0.000 0.000 0.263 17 Q C 0.721 176.817 176.000 0.159 0.000 1.026 17 Q CA -0.287 55.632 55.803 0.194 0.000 0.912 17 Q CB 0.705 29.564 28.738 0.201 0.000 1.198 17 Q HN 0.162 nan 8.270 nan 0.000 0.407 18 K N 1.790 122.235 120.400 0.075 0.000 2.362 18 K HA -0.103 4.217 4.320 0.000 0.000 0.200 18 K C 0.649 177.224 176.600 -0.042 0.000 1.046 18 K CA 0.926 57.230 56.287 0.029 0.000 0.952 18 K CB 0.133 32.643 32.500 0.017 0.000 0.753 18 K HN 0.641 nan 8.250 nan 0.000 0.466 19 N N -0.048 118.616 118.700 -0.059 0.000 2.251 19 N HA 0.020 4.760 4.740 0.000 0.000 0.217 19 N C -0.545 174.840 175.510 -0.208 0.000 1.124 19 N CA 0.058 53.022 53.050 -0.143 0.000 0.843 19 N CB 0.354 38.821 38.487 -0.033 0.000 1.024 19 N HN -0.090 nan 8.380 nan 0.000 0.501 20 I N 1.131 121.564 120.570 -0.228 0.000 2.498 20 I HA 0.392 4.562 4.170 0.000 0.000 0.290 20 I C -0.322 175.464 176.117 -0.551 0.000 1.032 20 I CA -0.971 60.099 61.300 -0.384 0.000 1.073 20 I CB 2.059 39.726 38.000 -0.555 0.000 1.251 20 I HN -0.053 nan 8.210 nan 0.000 0.426 21 I N 5.956 126.251 120.570 -0.457 0.000 2.304 21 I HA 0.257 4.427 4.170 0.000 0.000 0.291 21 I C -0.666 175.216 176.117 -0.391 0.000 1.018 21 I CA -0.399 60.709 61.300 -0.321 0.000 1.260 21 I CB 0.587 38.482 38.000 -0.175 0.000 1.390 21 I HN 0.252 nan 8.210 nan 0.000 0.475 22 F N 5.172 125.113 119.950 -0.015 0.000 2.411 22 F HA 0.421 4.948 4.527 0.000 0.000 0.350 22 F C 0.436 176.231 175.800 -0.008 0.000 1.114 22 F CA -0.384 57.609 58.000 -0.011 0.000 1.135 22 F CB 0.846 39.835 39.000 -0.018 0.000 1.120 22 F HN 0.383 nan 8.300 nan 0.000 0.495 23 Q N 1.708 121.598 119.800 0.150 0.000 2.365 23 Q HA 0.614 4.954 4.340 0.000 0.000 0.269 23 Q C 0.502 176.551 176.000 0.082 0.000 1.061 23 Q CA -0.539 55.315 55.803 0.086 0.000 0.816 23 Q CB 2.487 31.251 28.738 0.044 0.000 1.325 23 Q HN 0.910 nan 8.270 nan 0.000 0.446 24 G N 2.377 111.209 108.800 0.053 0.000 2.556 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.283 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.283 24 G C -0.074 174.855 174.900 0.048 0.000 1.177 24 G CA 0.292 45.416 45.100 0.040 0.000 0.978 24 G HN 0.729 nan 8.290 nan 0.000 0.554 25 D N 1.955 122.384 120.400 0.048 0.000 2.339 25 D HA 0.437 5.077 4.640 0.000 0.000 0.217 25 D C 1.458 177.788 176.300 0.050 0.000 1.050 25 D CA 0.894 54.920 54.000 0.043 0.000 0.856 25 D CB -0.128 40.702 40.800 0.049 0.000 0.922 25 D HN 0.864 nan 8.370 nan 0.000 0.518 26 A N 1.009 123.884 122.820 0.092 0.000 2.498 26 A HA 0.435 4.755 4.320 0.000 0.000 0.239 26 A C 0.737 178.362 177.584 0.069 0.000 1.068 26 A CA 0.121 52.242 52.037 0.139 0.000 0.766 26 A CB 0.252 19.394 19.000 0.237 0.000 1.003 26 A HN 0.186 nan 8.150 nan 0.000 0.497 27 S N 0.027 115.702 115.700 -0.043 0.000 2.636 27 S HA 0.544 5.014 4.470 0.000 0.000 0.266 27 S C -1.072 173.398 174.600 -0.216 0.000 1.147 27 S CA -0.070 57.893 58.200 -0.396 0.000 0.815 27 S CB 0.930 63.946 63.200 -0.306 0.000 1.119 27 S HN 2.097 nan 8.310 nan 0.000 0.470 28 V N 2.148 121.898 119.914 -0.274 0.000 2.487 28 V HA 0.786 4.906 4.120 0.000 0.000 0.298 28 V C 0.278 176.340 176.094 -0.052 0.000 1.028 28 V CA 0.289 62.538 62.300 -0.085 0.000 0.860 28 V CB 1.198 33.040 31.823 0.033 0.000 0.991 28 V HN 1.559 nan 8.190 nan 0.000 0.427 29 S N 3.919 119.617 115.700 -0.003 0.000 2.606 29 S HA 0.113 4.583 4.470 0.000 0.000 0.257 29 S C 1.398 176.016 174.600 0.031 0.000 1.327 29 S CA 0.347 58.554 58.200 0.012 0.000 0.984 29 S CB 0.938 64.157 63.200 0.032 0.000 0.941 29 S HN 1.368 nan 8.310 nan 0.000 0.576 30 T N -2.417 112.153 114.554 0.026 0.000 3.007 30 T HA -0.057 4.293 4.350 0.000 0.000 0.270 30 T C 1.508 176.238 174.700 0.050 0.000 1.107 30 T CA 1.149 63.268 62.100 0.033 0.000 1.118 30 T CB -1.365 67.516 68.868 0.022 0.000 0.889 30 T HN 0.856 nan 8.240 nan 0.000 0.506 31 T N -1.635 112.954 114.554 0.058 0.000 3.148 31 T HA 0.448 4.798 4.350 0.000 0.000 0.253 31 T C 1.768 176.527 174.700 0.098 0.000 1.134 31 T CA 0.208 62.350 62.100 0.070 0.000 1.051 31 T CB -0.480 68.428 68.868 0.066 0.000 0.959 31 T HN 0.841 nan 8.240 nan 0.000 0.525 32 G N 0.760 109.630 108.800 0.116 0.000 2.136 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 32 G C 0.083 175.146 174.900 0.271 0.000 0.989 32 G CA 0.103 45.309 45.100 0.178 0.000 0.682 32 G HN 1.404 nan 8.290 nan 0.000 0.522 33 V N -0.895 119.141 119.914 0.203 0.000 2.547 33 V HA 0.866 4.986 4.120 0.000 0.000 0.299 33 V C 0.364 176.494 176.094 0.060 0.000 1.040 33 V CA -1.245 61.180 62.300 0.209 0.000 0.913 33 V CB 1.819 33.732 31.823 0.150 0.000 0.992 33 V HN 0.963 nan 8.190 nan 0.000 0.449 34 L N 5.644 126.786 121.223 -0.134 0.000 2.342 34 L HA 0.454 4.794 4.340 0.000 0.000 0.285 34 L C 0.295 177.076 176.870 -0.149 0.000 1.095 34 L CA 0.548 55.181 54.840 -0.345 0.000 0.843 34 L CB 0.493 41.998 42.059 -0.923 0.000 1.201 34 L HN 0.839 nan 8.230 nan 0.000 0.445 35 Q N 4.312 124.079 119.800 -0.055 0.000 2.503 35 Q HA 0.130 4.470 4.340 0.000 0.000 0.227 35 Q C 1.240 177.255 176.000 0.025 0.000 1.109 35 Q CA -0.055 55.752 55.803 0.007 0.000 0.922 35 Q CB 1.333 30.092 28.738 0.035 0.000 1.249 35 Q HN 0.800 nan 8.270 nan 0.000 0.530 36 V N 0.115 120.042 119.914 0.021 0.000 2.759 36 V HA -0.054 4.066 4.120 0.000 0.000 0.256 36 V C 0.667 176.810 176.094 0.082 0.000 1.080 36 V CA 1.265 63.593 62.300 0.047 0.000 1.101 36 V CB 0.354 32.188 31.823 0.018 0.000 0.698 36 V HN 0.482 nan 8.190 nan 0.000 0.477 37 T N 0.992 115.618 114.554 0.120 0.000 2.856 37 T HA 0.361 4.711 4.350 0.000 0.000 0.283 37 T C -0.455 174.335 174.700 0.151 0.000 1.008 37 T CA -0.579 61.615 62.100 0.156 0.000 0.997 37 T CB 1.608 70.658 68.868 0.303 0.000 0.992 37 T HN 0.578 nan 8.240 nan 0.000 0.454 38 K N 2.682 123.174 120.400 0.153 0.000 2.412 38 K HA 0.349 4.669 4.320 0.000 0.000 0.281 38 K C -0.252 176.508 176.600 0.267 0.000 1.027 38 K CA -0.443 55.937 56.287 0.154 0.000 0.989 38 K CB 0.292 32.857 32.500 0.109 0.000 0.935 38 K HN 0.414 nan 8.250 nan 0.000 0.475 39 V N 2.240 122.282 119.914 0.214 0.000 2.350 39 V HA 0.367 4.487 4.120 0.000 0.000 0.285 39 V C 0.149 176.283 176.094 0.067 0.000 1.014 39 V CA 0.196 62.657 62.300 0.268 0.000 0.831 39 V CB 1.023 33.013 31.823 0.277 0.000 1.000 39 V HN 0.902 nan 8.190 nan 0.000 0.433 40 S N 2.750 118.416 115.700 -0.056 0.000 2.930 40 S HA 0.391 4.862 4.470 0.000 0.000 0.253 40 S C 1.079 175.605 174.600 -0.123 0.000 1.083 40 S CA 0.690 58.845 58.200 -0.076 0.000 0.836 40 S CB -0.217 62.954 63.200 -0.049 0.000 0.814 40 S HN 2.272 nan 8.310 nan 0.000 0.467 41 K N 2.912 123.179 120.400 -0.221 0.000 5.769 41 K HA -0.037 4.283 4.320 0.000 0.000 0.528 41 K C -1.650 174.883 176.600 -0.111 0.000 1.321 41 K CA 0.801 56.974 56.287 -0.191 0.000 1.369 41 K CB -2.930 29.473 32.500 -0.161 0.000 1.857 41 K HN 0.735 nan 8.250 nan 0.000 0.330 42 P HA 0.137 nan 4.420 nan 0.000 0.261 42 P C 0.556 177.763 177.300 -0.154 0.000 1.183 42 P CA 0.687 63.718 63.100 -0.115 0.000 0.761 42 P CB 0.294 31.950 31.700 -0.073 0.000 0.785 43 T N 0.613 115.029 114.554 -0.231 0.000 2.802 43 T HA 0.401 4.751 4.350 0.000 0.000 0.305 43 T C 0.252 174.887 174.700 -0.110 0.000 1.053 43 T CA -0.264 61.652 62.100 -0.307 0.000 1.058 43 T CB 1.012 69.571 68.868 -0.514 0.000 0.988 43 T HN 0.628 nan 8.240 nan 0.000 0.539 44 T N -0.357 114.189 114.554 -0.015 0.000 2.802 44 T HA 0.413 4.763 4.350 0.000 0.000 0.311 44 T C -0.487 174.267 174.700 0.089 0.000 1.405 44 T CA -0.651 61.468 62.100 0.032 0.000 1.016 44 T CB 1.414 70.288 68.868 0.010 0.000 1.352 44 T HN 0.848 nan 8.240 nan 0.000 0.498 45 T N 2.674 117.256 114.554 0.048 0.000 2.946 45 T HA 0.484 4.834 4.350 0.000 0.000 0.311 45 T C -0.255 174.477 174.700 0.053 0.000 1.063 45 T CA 0.324 62.447 62.100 0.038 0.000 1.139 45 T CB 0.479 69.346 68.868 -0.003 0.000 0.994 45 T HN 0.666 nan 8.240 nan 0.000 0.547 46 S N 2.062 117.797 115.700 0.059 0.000 2.550 46 S HA 0.736 5.206 4.470 0.000 0.000 0.270 46 S C -1.695 172.931 174.600 0.044 0.000 1.145 46 S CA -0.833 57.405 58.200 0.063 0.000 0.852 46 S CB 0.826 64.093 63.200 0.111 0.000 1.119 46 S HN 0.590 nan 8.310 nan 0.000 0.465 47 I N 2.105 122.696 120.570 0.035 0.000 2.644 47 I HA 0.653 4.824 4.170 0.000 0.000 0.291 47 I C 0.024 176.159 176.117 0.029 0.000 1.180 47 I CA -0.570 60.743 61.300 0.021 0.000 1.040 47 I CB 2.346 40.345 38.000 -0.002 0.000 1.255 47 I HN 0.805 nan 8.210 nan 0.000 0.422 48 G N 5.140 113.960 108.800 0.033 0.000 2.718 48 G HA2 0.770 4.731 3.960 0.000 0.000 0.295 48 G HA3 0.770 4.731 3.960 0.000 0.000 0.295 48 G C -1.638 173.295 174.900 0.056 0.000 1.421 48 G CA -0.716 44.415 45.100 0.051 0.000 0.902 48 G HN 0.499 nan 8.290 nan 0.000 0.501 49 R N -0.501 120.047 120.500 0.079 0.000 2.698 49 R HA 0.763 5.103 4.340 0.000 0.000 0.275 49 R C -1.211 175.144 176.300 0.092 0.000 1.001 49 R CA -0.975 55.191 56.100 0.110 0.000 0.896 49 R CB 2.642 33.009 30.300 0.112 0.000 1.218 49 R HN 0.851 nan 8.270 nan 0.000 0.462 50 A N 3.518 126.373 122.820 0.058 0.000 2.375 50 A HA 0.647 4.967 4.320 0.000 0.000 0.295 50 A C -0.910 176.608 177.584 -0.109 0.000 1.066 50 A CA -0.687 51.298 52.037 -0.088 0.000 0.722 50 A CB 0.956 19.897 19.000 -0.099 0.000 1.206 50 A HN 0.550 nan 8.150 nan 0.000 0.435 51 L N 1.342 122.478 121.223 -0.145 0.000 2.333 51 L HA 0.492 4.833 4.340 0.000 0.000 0.269 51 L C -0.411 176.449 176.870 -0.016 0.000 1.010 51 L CA -1.101 53.672 54.840 -0.111 0.000 0.818 51 L CB 1.448 43.425 42.059 -0.135 0.000 1.306 51 L HN 0.756 nan 8.230 nan 0.000 0.430 52 Y N 0.986 121.259 120.300 -0.044 0.000 2.442 52 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 52 Y C 1.109 176.908 175.900 -0.168 0.000 1.129 52 Y CA -0.045 57.968 58.100 -0.145 0.000 1.365 52 Y CB 1.549 39.807 38.460 -0.336 0.000 1.233 52 Y HN 0.712 nan 8.280 nan 0.000 0.529 53 A N 5.116 127.500 122.820 -0.726 0.000 2.032 53 A HA 0.100 4.420 4.320 0.000 0.000 0.221 53 A C 1.106 178.379 177.584 -0.520 0.000 1.165 53 A CA 1.305 53.005 52.037 -0.560 0.000 0.645 53 A CB -0.918 17.797 19.000 -0.475 0.000 0.807 53 A HN 0.889 nan 8.150 nan 0.000 0.453 54 A N -0.071 122.296 122.820 -0.754 0.000 2.304 54 A HA 0.646 4.966 4.320 0.000 0.000 0.323 54 A C -2.705 174.871 177.584 -0.013 0.000 1.195 54 A CA -1.789 50.073 52.037 -0.293 0.000 0.826 54 A CB 0.457 19.349 19.000 -0.180 0.000 1.184 54 A HN 0.153 nan 8.150 nan 0.000 0.496 55 P HA 0.373 nan 4.420 nan 0.000 0.270 55 P C -0.803 176.705 177.300 0.348 0.000 1.223 55 P CA 0.151 63.351 63.100 0.168 0.000 0.785 55 P CB 0.506 32.293 31.700 0.145 0.000 0.923 56 I N 0.905 121.663 120.570 0.313 0.000 2.569 56 I HA 0.276 4.446 4.170 0.000 0.000 0.296 56 I C 0.239 176.311 176.117 -0.076 0.000 1.028 56 I CA -0.857 60.562 61.300 0.199 0.000 1.082 56 I CB 2.025 40.085 38.000 0.099 0.000 1.264 56 I HN 0.241 nan 8.210 nan 0.000 0.429 57 Q N 4.352 123.860 119.800 -0.487 0.000 2.361 57 Q HA 0.222 4.562 4.340 0.000 0.000 0.250 57 Q C 0.259 176.010 176.000 -0.416 0.000 1.023 57 Q CA -0.164 55.026 55.803 -1.022 0.000 0.915 57 Q CB 0.932 28.857 28.738 -1.354 0.000 1.238 57 Q HN 0.646 nan 8.270 nan 0.000 0.451 58 I N 5.645 126.045 120.570 -0.284 0.000 3.226 58 I HA 0.104 4.274 4.170 0.000 0.000 0.277 58 I C -0.537 175.679 176.117 0.165 0.000 1.243 58 I CA 0.500 61.802 61.300 0.004 0.000 1.459 58 I CB 0.273 38.324 38.000 0.085 0.000 1.093 58 I HN 0.634 nan 8.210 nan 0.000 0.453 59 W N -0.811 120.384 121.300 -0.175 0.000 3.275 59 W HA 0.400 5.060 4.660 0.000 0.000 0.306 59 W C -1.899 174.526 176.519 -0.155 0.000 1.259 59 W CA -1.248 56.030 57.345 -0.112 0.000 1.194 59 W CB 0.314 29.746 29.460 -0.048 0.000 1.375 59 W HN -0.187 nan 8.180 nan 0.000 0.564 60 D N 1.130 121.569 120.400 0.064 0.000 2.308 60 D HA 0.349 4.989 4.640 0.000 0.000 0.242 60 D C 1.137 177.483 176.300 0.077 0.000 1.059 60 D CA -0.188 53.754 54.000 -0.096 0.000 0.830 60 D CB 2.237 43.018 40.800 -0.031 0.000 1.161 60 D HN 0.348 nan 8.370 nan 0.000 0.494 61 S N 2.989 118.621 115.700 -0.115 0.000 2.461 61 S HA -0.057 4.413 4.470 0.000 0.000 0.228 61 S C 1.913 176.577 174.600 0.108 0.000 1.005 61 S CA 0.231 58.494 58.200 0.104 0.000 0.942 61 S CB -0.287 62.895 63.200 -0.030 0.000 0.776 61 S HN 0.605 nan 8.310 nan 0.000 0.514 62 I N 2.556 123.155 120.570 0.048 0.000 2.162 62 I HA -0.122 4.049 4.170 0.000 0.000 0.238 62 I C 2.973 179.127 176.117 0.062 0.000 1.076 62 I CA 1.667 62.996 61.300 0.049 0.000 1.353 62 I CB -0.788 37.229 38.000 0.030 0.000 1.063 62 I HN 0.501 nan 8.210 nan 0.000 0.408 63 T N -2.320 112.273 114.554 0.065 0.000 3.057 63 T HA 0.266 4.616 4.350 0.000 0.000 0.254 63 T C 1.636 176.387 174.700 0.085 0.000 1.094 63 T CA 0.567 62.706 62.100 0.064 0.000 1.088 63 T CB 0.536 69.434 68.868 0.049 0.000 0.934 63 T HN 0.563 nan 8.240 nan 0.000 0.497 64 G N 1.639 110.521 108.800 0.136 0.000 2.199 64 G HA2 -0.269 3.692 3.960 0.000 0.000 0.254 64 G HA3 -0.269 3.692 3.960 0.000 0.000 0.254 64 G C 0.095 175.083 174.900 0.146 0.000 0.982 64 G CA 0.153 45.346 45.100 0.154 0.000 0.632 64 G HN 0.669 nan 8.290 nan 0.000 0.529 65 K N 0.257 120.735 120.400 0.129 0.000 2.485 65 K HA 0.416 4.736 4.320 0.000 0.000 0.277 65 K C 0.242 176.943 176.600 0.168 0.000 0.990 65 K CA 0.221 56.574 56.287 0.111 0.000 0.994 65 K CB 1.314 33.861 32.500 0.078 0.000 0.906 65 K HN 0.115 nan 8.250 nan 0.000 0.488 66 V N 1.758 121.756 119.914 0.139 0.000 2.628 66 V HA 0.418 4.538 4.120 0.000 0.000 0.306 66 V C -0.128 176.071 176.094 0.176 0.000 1.045 66 V CA -1.119 61.295 62.300 0.189 0.000 0.905 66 V CB 1.691 33.607 31.823 0.155 0.000 0.997 66 V HN 0.911 nan 8.190 nan 0.000 0.436 67 A N 2.850 125.798 122.820 0.214 0.000 2.340 67 A HA 0.690 5.010 4.320 0.000 0.000 0.268 67 A C 0.296 178.057 177.584 0.295 0.000 1.100 67 A CA -0.133 52.025 52.037 0.201 0.000 0.803 67 A CB 0.525 19.632 19.000 0.179 0.000 1.043 67 A HN 0.742 nan 8.150 nan 0.000 0.488 68 S N 0.351 116.163 115.700 0.186 0.000 2.525 68 S HA 0.776 5.246 4.470 0.000 0.000 0.290 68 S C -0.718 173.974 174.600 0.153 0.000 1.152 68 S CA -0.264 58.011 58.200 0.124 0.000 1.072 68 S CB 0.564 63.746 63.200 -0.030 0.000 1.027 68 S HN 0.787 nan 8.310 nan 0.000 0.500 69 F N -0.034 119.944 119.950 0.048 0.000 2.643 69 F HA 0.945 5.472 4.527 0.000 0.000 0.314 69 F C -0.814 174.885 175.800 -0.169 0.000 1.096 69 F CA -1.399 56.500 58.000 -0.168 0.000 0.953 69 F CB 0.948 39.821 39.000 -0.212 0.000 1.345 69 F HN 0.609 nan 8.300 nan 0.000 0.468 70 A N 1.155 123.924 122.820 -0.084 0.000 2.488 70 A HA 0.761 5.081 4.320 0.000 0.000 0.298 70 A C -1.211 176.297 177.584 -0.126 0.000 1.044 70 A CA -0.533 51.463 52.037 -0.068 0.000 0.693 70 A CB 1.678 20.634 19.000 -0.072 0.000 1.272 70 A HN 1.135 nan 8.150 nan 0.000 0.402 71 T N 0.078 114.672 114.554 0.067 0.000 2.900 71 T HA 0.738 5.088 4.350 0.000 0.000 0.303 71 T C -1.145 173.707 174.700 0.253 0.000 1.142 71 T CA -0.186 62.014 62.100 0.167 0.000 1.007 71 T CB 1.512 70.582 68.868 0.336 0.000 1.156 71 T HN 1.368 nan 8.240 nan 0.000 0.490 72 S N 2.595 118.554 115.700 0.430 0.000 2.575 72 S HA 0.859 5.329 4.470 0.000 0.000 0.278 72 S C -1.590 173.342 174.600 0.554 0.000 1.139 72 S CA -0.705 57.681 58.200 0.309 0.000 0.954 72 S CB 0.344 63.685 63.200 0.236 0.000 1.054 72 S HN 0.646 nan 8.310 nan 0.000 0.483 73 F N 0.600 120.738 119.950 0.314 0.000 2.668 73 F HA 0.827 5.354 4.527 0.000 0.000 0.309 73 F C -0.739 175.189 175.800 0.214 0.000 1.117 73 F CA -0.881 57.316 58.000 0.328 0.000 0.951 73 F CB 1.197 40.403 39.000 0.342 0.000 1.323 73 F HN 0.309 nan 8.300 nan 0.000 0.451 74 S N 1.858 117.794 115.700 0.394 0.000 2.502 74 S HA 0.809 5.279 4.470 0.000 0.000 0.304 74 S C -1.243 173.567 174.600 0.349 0.000 1.097 74 S CA -0.616 57.721 58.200 0.227 0.000 1.045 74 S CB 1.294 64.574 63.200 0.133 0.000 1.019 74 S HN 0.723 nan 8.310 nan 0.000 0.481 75 F N 0.350 120.351 119.950 0.085 0.000 2.629 75 F HA 0.935 5.462 4.527 0.000 0.000 0.316 75 F C -1.446 174.422 175.800 0.114 0.000 1.081 75 F CA -1.202 56.844 58.000 0.076 0.000 0.954 75 F CB 0.872 39.891 39.000 0.032 0.000 1.337 75 F HN 0.271 nan 8.300 nan 0.000 0.474 76 V N 2.116 122.156 119.914 0.210 0.000 2.709 76 V HA 0.611 4.731 4.120 0.000 0.000 0.308 76 V C -1.136 175.134 176.094 0.294 0.000 1.062 76 V CA -0.829 61.562 62.300 0.151 0.000 0.901 76 V CB 1.862 33.754 31.823 0.114 0.000 1.003 76 V HN 0.790 nan 8.190 nan 0.000 0.425 77 V N 4.619 124.751 119.914 0.364 0.000 2.357 77 V HA 0.410 4.530 4.120 0.000 0.000 0.281 77 V C -0.106 176.211 176.094 0.372 0.000 1.015 77 V CA -0.689 61.836 62.300 0.374 0.000 0.827 77 V CB 1.447 33.631 31.823 0.603 0.000 1.018 77 V HN 0.825 nan 8.190 nan 0.000 0.432 78 K N 4.021 124.519 120.400 0.163 0.000 2.316 78 K HA 0.762 5.082 4.320 0.000 0.000 0.267 78 K C -0.085 176.589 176.600 0.123 0.000 1.025 78 K CA -0.310 56.072 56.287 0.158 0.000 0.896 78 K CB 1.306 33.867 32.500 0.101 0.000 1.124 78 K HN 0.727 nan 8.250 nan 0.000 0.451 79 A N 3.770 126.732 122.820 0.237 0.000 2.310 79 A HA 0.207 4.528 4.320 0.000 0.000 0.299 79 A C 0.266 177.961 177.584 0.185 0.000 1.147 79 A CA -0.613 51.534 52.037 0.184 0.000 0.818 79 A CB 0.631 19.792 19.000 0.269 0.000 1.096 79 A HN 0.882 nan 8.150 nan 0.000 0.495 80 D N 1.201 121.721 120.400 0.201 0.000 2.077 80 D HA -0.062 4.579 4.640 0.000 0.000 0.196 80 D C 0.871 177.248 176.300 0.128 0.000 0.986 80 D CA 1.499 55.603 54.000 0.173 0.000 0.829 80 D CB 0.048 40.963 40.800 0.192 0.000 0.983 80 D HN 0.628 nan 8.370 nan 0.000 0.453 81 K N 0.136 120.613 120.400 0.129 0.000 2.731 81 K HA 0.197 4.517 4.320 0.000 0.000 0.284 81 K C 1.653 178.336 176.600 0.137 0.000 1.027 81 K CA 0.071 56.423 56.287 0.108 0.000 1.040 81 K CB 0.296 32.852 32.500 0.093 0.000 1.334 81 K HN -0.038 nan 8.250 nan 0.000 0.498 82 S N -0.548 115.230 115.700 0.131 0.000 2.489 82 S HA -0.024 4.446 4.470 0.000 0.000 0.228 82 S C -0.052 174.719 174.600 0.284 0.000 0.995 82 S CA 0.647 58.950 58.200 0.171 0.000 0.934 82 S CB 0.007 63.279 63.200 0.121 0.000 0.771 82 S HN 0.469 nan 8.310 nan 0.000 0.522 83 D N -1.111 119.407 120.400 0.198 0.000 2.547 83 D HA 0.770 5.410 4.640 0.000 0.000 0.231 83 D C -0.202 176.125 176.300 0.045 0.000 1.099 83 D CA -0.090 53.984 54.000 0.123 0.000 0.901 83 D CB 2.053 42.904 40.800 0.085 0.000 1.478 83 D HN 0.305 nan 8.370 nan 0.000 0.471 84 G N -0.828 107.924 108.800 -0.080 0.000 2.687 84 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 84 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 84 G C -1.391 173.477 174.900 -0.052 0.000 1.420 84 G CA -0.586 44.471 45.100 -0.072 0.000 0.796 84 G HN 0.701 nan 8.290 nan 0.000 0.485 85 V N -2.802 117.104 119.914 -0.013 0.000 3.114 85 V HA 0.771 4.891 4.120 0.000 0.000 0.308 85 V C -0.425 175.769 176.094 0.166 0.000 1.168 85 V CA -0.664 61.669 62.300 0.054 0.000 1.015 85 V CB 2.064 33.819 31.823 -0.114 0.000 1.050 85 V HN 0.632 nan 8.190 nan 0.000 0.433 86 D N 0.570 121.107 120.400 0.228 0.000 2.455 86 D HA 0.564 5.204 4.640 0.000 0.000 0.228 86 D C 0.654 177.218 176.300 0.440 0.000 1.070 86 D CA 1.395 55.533 54.000 0.230 0.000 0.881 86 D CB 1.171 42.028 40.800 0.096 0.000 1.087 86 D HN 1.376 nan 8.370 nan 0.000 0.498 87 G N -0.177 108.839 108.800 0.359 0.000 2.369 87 G HA2 0.300 4.260 3.960 0.000 0.000 0.293 87 G HA3 0.300 4.260 3.960 0.000 0.000 0.293 87 G C -2.264 172.521 174.900 -0.192 0.000 1.301 87 G CA -0.850 44.433 45.100 0.304 0.000 0.913 87 G HN 0.157 nan 8.290 nan 0.000 0.540 88 L N -0.234 120.846 121.223 -0.238 0.000 2.350 88 L HA 1.024 5.364 4.340 0.000 0.000 0.260 88 L C -0.141 176.502 176.870 -0.378 0.000 1.015 88 L CA 0.072 54.733 54.840 -0.299 0.000 0.821 88 L CB 2.052 44.016 42.059 -0.159 0.000 1.370 88 L HN 2.167 nan 8.230 nan 0.000 0.416 89 A N 2.597 125.271 122.820 -0.244 0.000 2.549 89 A HA 0.694 5.014 4.320 0.000 0.000 0.297 89 A C -1.911 175.753 177.584 0.133 0.000 1.061 89 A CA -0.400 51.557 52.037 -0.134 0.000 0.690 89 A CB 1.062 19.850 19.000 -0.353 0.000 1.287 89 A HN 0.691 nan 8.150 nan 0.000 0.402 90 F N 2.909 122.880 119.950 0.035 0.000 2.436 90 F HA 0.809 5.336 4.527 0.000 0.000 0.340 90 F C -0.882 174.918 175.800 0.000 0.000 1.113 90 F CA -1.238 56.662 58.000 -0.166 0.000 1.022 90 F CB 0.991 39.922 39.000 -0.116 0.000 1.128 90 F HN 0.647 nan 8.300 nan 0.000 0.466 91 F N 4.318 123.570 119.950 -1.162 0.000 2.662 91 F HA 0.821 5.348 4.527 0.000 0.000 0.312 91 F C -2.517 172.817 175.800 -0.777 0.000 1.113 91 F CA -1.721 55.828 58.000 -0.751 0.000 0.951 91 F CB 1.139 39.885 39.000 -0.424 0.000 1.344 91 F HN 0.260 nan 8.300 nan 0.000 0.462 92 L N 2.369 123.412 121.223 -0.300 0.000 2.381 92 L HA 0.920 5.260 4.340 0.000 0.000 0.274 92 L C -0.271 176.595 176.870 -0.005 0.000 0.988 92 L CA -0.457 54.221 54.840 -0.269 0.000 0.824 92 L CB 1.487 43.429 42.059 -0.195 0.000 1.263 92 L HN 1.116 nan 8.230 nan 0.000 0.410 93 A N 3.660 126.484 122.820 0.007 0.000 2.564 93 A HA 0.981 5.301 4.320 0.000 0.000 0.288 93 A C -2.896 174.708 177.584 0.034 0.000 1.164 93 A CA -1.790 50.290 52.037 0.071 0.000 0.712 93 A CB 1.387 20.489 19.000 0.171 0.000 1.303 93 A HN 0.422 nan 8.150 nan 0.000 0.418 94 P HA 0.253 nan 4.420 nan 0.000 0.266 94 P C -0.113 177.208 177.300 0.035 0.000 1.193 94 P CA 0.586 63.713 63.100 0.045 0.000 0.770 94 P CB 0.437 32.159 31.700 0.036 0.000 0.836 95 A N 3.831 126.683 122.820 0.053 0.000 2.580 95 A HA -0.039 4.281 4.320 0.000 0.000 0.244 95 A C 0.802 178.382 177.584 -0.006 0.000 1.045 95 A CA 0.259 52.317 52.037 0.034 0.000 0.761 95 A CB -1.056 17.980 19.000 0.060 0.000 0.962 95 A HN 0.761 nan 8.150 nan 0.000 0.512 96 N N 0.321 119.006 118.700 -0.024 0.000 2.735 96 N HA -0.155 4.585 4.740 0.000 0.000 0.248 96 N C 0.162 175.659 175.510 -0.022 0.000 1.083 96 N CA 1.252 54.281 53.050 -0.036 0.000 0.703 96 N CB -1.492 36.964 38.487 -0.053 0.000 1.005 96 N HN 0.906 nan 8.380 nan 0.000 0.550 97 S N -0.051 115.646 115.700 -0.005 0.000 2.562 97 S HA 0.144 4.614 4.470 0.000 0.000 0.281 97 S C 0.394 174.987 174.600 -0.011 0.000 1.333 97 S CA -0.061 58.136 58.200 -0.004 0.000 1.052 97 S CB 0.864 64.072 63.200 0.013 0.000 0.884 97 S HN 0.137 nan 8.310 nan 0.000 0.506 98 Q N 2.460 122.243 119.800 -0.028 0.000 2.240 98 Q HA 0.460 4.800 4.340 0.000 0.000 0.260 98 Q C -0.115 175.850 176.000 -0.057 0.000 1.018 98 Q CA -0.742 55.043 55.803 -0.032 0.000 0.898 98 Q CB 1.184 29.905 28.738 -0.028 0.000 1.301 98 Q HN 0.754 nan 8.270 nan 0.000 0.469 99 I N 2.894 123.431 120.570 -0.056 0.000 2.598 99 I HA 0.040 4.210 4.170 0.000 0.000 0.284 99 I C -1.807 174.266 176.117 -0.072 0.000 1.140 99 I CA -1.353 59.897 61.300 -0.083 0.000 1.420 99 I CB 0.094 38.058 38.000 -0.060 0.000 1.387 99 I HN 0.198 nan 8.210 nan 0.000 0.553 100 P HA 0.066 nan 4.420 nan 0.000 0.269 100 P C -0.684 176.590 177.300 -0.044 0.000 1.215 100 P CA -0.181 62.880 63.100 -0.066 0.000 0.780 100 P CB 0.454 32.107 31.700 -0.079 0.000 0.898 101 S N 0.998 116.681 115.700 -0.028 0.000 2.564 101 S HA 0.392 4.862 4.470 0.000 0.000 0.278 101 S C 1.287 175.878 174.600 -0.014 0.000 1.333 101 S CA 0.525 58.714 58.200 -0.019 0.000 1.048 101 S CB 0.083 63.275 63.200 -0.013 0.000 0.900 101 S HN 0.926 nan 8.310 nan 0.000 0.505 102 G N 1.829 110.623 108.800 -0.011 0.000 2.198 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 102 G C 0.163 175.060 174.900 -0.005 0.000 1.025 102 G CA 0.428 45.526 45.100 -0.004 0.000 0.769 102 G HN 0.787 nan 8.290 nan 0.000 0.507 103 S N -0.636 115.054 115.700 -0.017 0.000 2.632 103 S HA 0.795 5.265 4.470 0.000 0.000 0.267 103 S C 0.724 175.312 174.600 -0.021 0.000 1.276 103 S CA 0.675 58.861 58.200 -0.024 0.000 0.998 103 S CB 1.027 64.195 63.200 -0.053 0.000 0.953 103 S HN 1.692 nan 8.310 nan 0.000 0.547 104 S N 1.588 117.273 115.700 -0.025 0.000 2.671 104 S HA 0.746 5.216 4.470 0.000 0.000 0.299 104 S C 0.908 175.466 174.600 -0.070 0.000 1.116 104 S CA -0.339 57.843 58.200 -0.030 0.000 0.912 104 S CB 1.061 64.263 63.200 0.004 0.000 1.130 104 S HN 0.951 nan 8.310 nan 0.000 0.501 105 A N 1.120 123.892 122.820 -0.080 0.000 1.940 105 A HA 0.137 4.457 4.320 0.000 0.000 0.219 105 A C 2.059 179.500 177.584 -0.238 0.000 1.176 105 A CA 1.868 53.841 52.037 -0.106 0.000 0.631 105 A CB -1.723 17.226 19.000 -0.086 0.000 0.814 105 A HN 1.340 nan 8.150 nan 0.000 0.446 106 G N -1.323 107.364 108.800 -0.189 0.000 2.559 106 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 106 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 106 G C 1.251 175.879 174.900 -0.452 0.000 1.126 106 G CA 0.904 45.879 45.100 -0.208 0.000 0.778 106 G HN 0.516 nan 8.290 nan 0.000 0.543 107 M N -0.549 118.828 119.600 -0.371 0.000 2.346 107 M HA 0.317 4.797 4.480 0.000 0.000 0.280 107 M C 0.034 176.225 176.300 -0.181 0.000 1.075 107 M CA -0.404 54.749 55.300 -0.244 0.000 0.989 107 M CB 0.557 33.144 32.600 -0.021 0.000 1.447 107 M HN 0.097 nan 8.290 nan 0.000 0.511 108 F N 0.955 120.909 119.950 0.006 0.000 3.100 108 F HA -0.247 4.280 4.527 0.000 0.000 0.284 108 F C 1.262 176.946 175.800 -0.193 0.000 0.875 108 F CA 0.950 58.894 58.000 -0.093 0.000 1.039 108 F CB -2.805 36.137 39.000 -0.097 0.000 1.111 108 F HN 0.538 nan 8.300 nan 0.000 0.575 109 G N -0.493 108.264 108.800 -0.072 0.000 2.225 109 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 109 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 109 G C 0.766 175.485 174.900 -0.301 0.000 1.024 109 G CA 0.500 45.514 45.100 -0.145 0.000 0.784 109 G HN 0.610 nan 8.290 nan 0.000 0.507 110 L N -2.439 118.545 121.223 -0.398 0.000 2.642 110 L HA 0.475 4.815 4.340 0.000 0.000 0.233 110 L C 0.482 176.777 176.870 -0.958 0.000 1.077 110 L CA 0.136 54.494 54.840 -0.803 0.000 0.879 110 L CB 0.258 41.678 42.059 -1.064 0.000 1.151 110 L HN 0.154 nan 8.230 nan 0.000 0.495 111 F N -2.045 117.811 119.950 -0.158 0.000 2.576 111 F HA 0.341 4.868 4.527 0.000 0.000 0.313 111 F C 1.116 176.842 175.800 -0.123 0.000 1.078 111 F CA -0.505 57.407 58.000 -0.146 0.000 0.921 111 F CB 1.782 40.672 39.000 -0.184 0.000 1.232 111 F HN -0.433 nan 8.300 nan 0.000 0.459 112 S N -0.160 115.596 115.700 0.094 0.000 2.478 112 S HA 0.113 4.583 4.470 0.000 0.000 0.222 112 S C 0.358 174.970 174.600 0.021 0.000 1.008 112 S CA 0.824 59.042 58.200 0.031 0.000 0.928 112 S CB -0.040 63.171 63.200 0.019 0.000 0.781 112 S HN 0.727 nan 8.310 nan 0.000 0.518 113 S N -0.590 115.116 115.700 0.010 0.000 2.727 113 S HA 0.365 4.835 4.470 0.000 0.000 0.278 113 S C 0.257 174.741 174.600 -0.193 0.000 1.186 113 S CA 0.019 58.186 58.200 -0.056 0.000 0.836 113 S CB 1.060 64.237 63.200 -0.037 0.000 1.186 113 S HN 0.142 nan 8.310 nan 0.000 0.499 114 S N -0.393 115.173 115.700 -0.224 0.000 2.575 114 S HA 0.249 4.719 4.470 0.000 0.000 0.215 114 S C -0.133 174.292 174.600 -0.291 0.000 0.966 114 S CA -0.355 57.609 58.200 -0.394 0.000 0.911 114 S CB -0.632 62.390 63.200 -0.297 0.000 0.780 114 S HN 0.641 nan 8.310 nan 0.000 0.514 115 D N 2.329 122.615 120.400 -0.190 0.000 2.358 115 D HA 0.147 4.787 4.640 0.000 0.000 0.244 115 D C -0.368 175.827 176.300 -0.176 0.000 1.163 115 D CA 0.150 54.067 54.000 -0.137 0.000 0.945 115 D CB 1.165 41.920 40.800 -0.075 0.000 1.152 115 D HN 0.195 nan 8.370 nan 0.000 0.451 116 S N 0.603 116.227 115.700 -0.126 0.000 3.158 116 S HA 0.116 4.586 4.470 0.000 0.000 0.215 116 S C -0.305 174.261 174.600 -0.056 0.000 1.359 116 S CA -0.730 57.400 58.200 -0.116 0.000 0.974 116 S CB -0.418 62.723 63.200 -0.098 0.000 1.336 116 S HN 0.141 nan 8.310 nan 0.000 0.488 117 K N 1.693 122.072 120.400 -0.035 0.000 2.234 117 K HA 0.175 4.495 4.320 0.000 0.000 0.282 117 K C 1.367 177.979 176.600 0.020 0.000 1.039 117 K CA -0.224 56.062 56.287 -0.002 0.000 0.928 117 K CB 1.027 33.533 32.500 0.011 0.000 1.039 117 K HN 0.582 nan 8.250 nan 0.000 0.470 118 S N 0.518 116.228 115.700 0.018 0.000 2.474 118 S HA -0.141 4.329 4.470 0.000 0.000 0.235 118 S C 1.669 176.293 174.600 0.039 0.000 0.997 118 S CA 1.201 59.417 58.200 0.027 0.000 0.949 118 S CB -0.211 63.001 63.200 0.020 0.000 0.766 118 S HN 0.615 nan 8.310 nan 0.000 0.517 119 S N 1.492 117.214 115.700 0.037 0.000 2.561 119 S HA 0.071 4.541 4.470 0.000 0.000 0.225 119 S C 1.331 175.958 174.600 0.045 0.000 0.977 119 S CA 0.429 58.653 58.200 0.038 0.000 0.926 119 S CB -0.827 62.391 63.200 0.029 0.000 0.769 119 S HN 0.703 nan 8.310 nan 0.000 0.533 120 N N 1.635 120.373 118.700 0.063 0.000 2.142 120 N HA -0.064 4.676 4.740 0.000 0.000 0.186 120 N C -0.203 175.339 175.510 0.053 0.000 1.023 120 N CA 0.771 53.867 53.050 0.077 0.000 0.852 120 N CB -0.299 38.300 38.487 0.187 0.000 0.998 120 N HN 0.424 nan 8.380 nan 0.000 0.424 121 Q N 0.046 119.887 119.800 0.068 0.000 2.452 121 Q HA -0.170 4.170 4.340 0.000 0.000 0.318 121 Q C -1.235 174.797 176.000 0.054 0.000 1.386 121 Q CA 0.433 56.275 55.803 0.065 0.000 0.872 121 Q CB -1.507 27.270 28.738 0.065 0.000 1.151 121 Q HN 0.508 nan 8.270 nan 0.000 0.417 122 I N 0.879 121.493 120.570 0.073 0.000 2.533 122 I HA 0.515 4.685 4.170 0.000 0.000 0.290 122 I C -0.084 176.097 176.117 0.105 0.000 1.056 122 I CA -0.921 60.410 61.300 0.052 0.000 1.057 122 I CB 1.795 39.744 38.000 -0.085 0.000 1.240 122 I HN 0.106 nan 8.210 nan 0.000 0.423 123 I N 5.354 125.975 120.570 0.084 0.000 2.436 123 I HA 0.716 4.886 4.170 0.000 0.000 0.289 123 I C -0.299 175.882 176.117 0.108 0.000 1.010 123 I CA -0.342 61.017 61.300 0.100 0.000 1.098 123 I CB 1.955 40.001 38.000 0.077 0.000 1.266 123 I HN 0.629 nan 8.210 nan 0.000 0.434 124 A N 5.518 128.418 122.820 0.134 0.000 2.556 124 A HA 0.840 5.160 4.320 0.000 0.000 0.294 124 A C -1.459 176.195 177.584 0.115 0.000 1.091 124 A CA -0.529 51.584 52.037 0.128 0.000 0.704 124 A CB 2.060 21.120 19.000 0.100 0.000 1.300 124 A HN 0.345 nan 8.150 nan 0.000 0.406 125 V N 2.351 122.330 119.914 0.108 0.000 2.350 125 V HA 0.400 4.520 4.120 0.000 0.000 0.285 125 V C -0.155 175.764 176.094 -0.291 0.000 1.014 125 V CA -0.363 61.914 62.300 -0.039 0.000 0.831 125 V CB 1.031 32.904 31.823 0.082 0.000 1.000 125 V HN 0.995 nan 8.190 nan 0.000 0.433 126 E N 4.089 124.050 120.200 -0.398 0.000 2.214 126 E HA 0.637 4.987 4.350 0.000 0.000 0.274 126 E C -1.486 174.610 176.600 -0.840 0.000 0.977 126 E CA -0.694 55.386 56.400 -0.533 0.000 0.827 126 E CB 1.583 31.141 29.700 -0.237 0.000 1.130 126 E HN 0.427 nan 8.360 nan 0.000 0.394 127 F N 1.618 121.329 119.950 -0.398 0.000 2.453 127 F HA 0.211 4.738 4.527 0.000 0.000 0.358 127 F C -0.223 175.508 175.800 -0.114 0.000 1.129 127 F CA -0.954 56.730 58.000 -0.527 0.000 1.200 127 F CB 0.953 39.487 39.000 -0.776 0.000 1.431 127 F HN 0.444 nan 8.300 nan 0.000 0.503 128 D N 1.510 121.945 120.400 0.058 0.000 2.325 128 D HA 0.090 4.730 4.640 0.000 0.000 0.251 128 D C 1.235 177.745 176.300 0.350 0.000 1.196 128 D CA 0.244 54.353 54.000 0.182 0.000 0.866 128 D CB 1.368 41.991 40.800 -0.295 0.000 1.101 128 D HN 0.555 nan 8.370 nan 0.000 0.476 129 T N 1.065 115.861 114.554 0.403 0.000 3.037 129 T HA 0.005 4.355 4.350 0.000 0.000 0.252 129 T C 0.682 175.547 174.700 0.275 0.000 1.073 129 T CA 0.088 62.324 62.100 0.227 0.000 1.091 129 T CB -0.059 68.799 68.868 -0.016 0.000 0.935 129 T HN 0.339 nan 8.240 nan 0.000 0.488 130 Y N 2.176 122.588 120.300 0.186 0.000 2.335 130 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 130 Y C -0.491 175.513 175.900 0.174 0.000 0.977 130 Y CA -2.665 55.468 58.100 0.055 0.000 1.114 130 Y CB 1.155 39.610 38.460 -0.010 0.000 1.182 130 Y HN 0.218 nan 8.280 nan 0.000 0.463 131 F N 2.362 121.978 119.950 -0.557 0.000 2.815 131 F HA 0.552 5.079 4.527 0.000 0.000 0.323 131 F C 0.572 175.962 175.800 -0.684 0.000 1.151 131 F CA -0.997 56.738 58.000 -0.442 0.000 1.191 131 F CB -0.314 38.597 39.000 -0.149 0.000 1.069 131 F HN 0.611 nan 8.300 nan 0.000 0.514 132 G N 1.710 109.565 108.800 -1.576 0.000 2.254 132 G HA2 0.042 4.002 3.960 0.000 0.000 0.253 132 G HA3 0.042 4.002 3.960 0.000 0.000 0.253 132 G C 0.698 175.349 174.900 -0.415 0.000 1.246 132 G CA -0.228 44.339 45.100 -0.889 0.000 0.946 132 G HN 0.320 nan 8.290 nan 0.000 0.474 133 K N 2.360 122.608 120.400 -0.253 0.000 2.209 133 K HA -0.040 4.280 4.320 0.000 0.000 0.204 133 K C 2.688 179.166 176.600 -0.203 0.000 1.048 133 K CA 1.517 57.676 56.287 -0.213 0.000 0.940 133 K CB -0.044 32.371 32.500 -0.141 0.000 0.729 133 K HN 0.550 nan 8.250 nan 0.000 0.451 134 A N -0.727 121.997 122.820 -0.161 0.000 1.902 134 A HA -0.162 4.158 4.320 0.000 0.000 0.217 134 A C 1.575 178.897 177.584 -0.437 0.000 1.181 134 A CA 1.535 53.413 52.037 -0.266 0.000 0.623 134 A CB -0.477 18.389 19.000 -0.224 0.000 0.818 134 A HN 0.397 nan 8.150 nan 0.000 0.443 135 Y N -1.690 118.585 120.300 -0.041 0.000 2.535 135 Y HA 0.228 4.778 4.550 0.000 0.000 0.264 135 Y C 0.578 176.320 175.900 -0.264 0.000 1.087 135 Y CA 0.189 58.264 58.100 -0.041 0.000 1.285 135 Y CB 0.375 38.879 38.460 0.073 0.000 1.200 135 Y HN 0.274 nan 8.280 nan 0.000 0.514 136 N N 2.094 120.586 118.700 -0.346 0.000 2.813 136 N HA 0.136 4.876 4.740 0.000 0.000 0.282 136 N C -2.323 172.503 175.510 -1.139 0.000 1.748 136 N CA -1.144 51.189 53.050 -1.195 0.000 0.860 136 N CB 0.959 39.017 38.487 -0.715 0.000 1.204 136 N HN 0.035 nan 8.380 nan 0.000 0.490 137 P HA -0.144 nan 4.420 nan 0.000 0.221 137 P C 0.754 177.894 177.300 -0.266 0.000 1.145 137 P CA 0.991 63.854 63.100 -0.395 0.000 0.795 137 P CB -0.056 31.535 31.700 -0.183 0.000 0.775 138 W N -0.246 121.037 121.300 -0.028 0.000 2.678 138 W HA 0.222 4.882 4.660 0.000 0.000 0.256 138 W C 0.053 176.530 176.519 -0.071 0.000 1.280 138 W CA -0.336 56.981 57.345 -0.047 0.000 1.345 138 W CB -1.389 28.043 29.460 -0.045 0.000 1.118 138 W HN -0.247 nan 8.180 nan 0.000 0.629 139 D N 2.829 123.087 120.400 -0.238 0.000 2.313 139 D HA 0.158 4.798 4.640 0.000 0.000 0.247 139 D C -1.757 174.369 176.300 -0.291 0.000 1.094 139 D CA -1.684 52.220 54.000 -0.159 0.000 0.925 139 D CB 0.895 41.653 40.800 -0.069 0.000 1.188 139 D HN -0.110 nan 8.370 nan 0.000 0.430 140 P HA 0.147 nan 4.420 nan 0.000 0.277 140 P C -0.332 176.489 177.300 -0.799 0.000 1.271 140 P CA -0.421 62.256 63.100 -0.704 0.000 0.795 140 P CB 0.870 31.945 31.700 -1.042 0.000 1.101 141 D N 0.227 120.158 120.400 -0.782 0.000 2.856 141 D HA 0.204 4.844 4.640 0.000 0.000 0.242 141 D C -0.078 175.667 176.300 -0.925 0.000 1.226 141 D CA 0.704 54.364 54.000 -0.568 0.000 0.855 141 D CB -0.881 39.824 40.800 -0.158 0.000 1.065 141 D HN 0.277 nan 8.370 nan 0.000 0.462 142 F N -2.429 116.833 119.950 -1.148 0.000 2.807 142 F HA 0.369 4.896 4.527 0.000 0.000 0.316 142 F C -0.472 175.011 175.800 -0.528 0.000 1.162 142 F CA -1.611 55.741 58.000 -1.080 0.000 0.910 142 F CB 0.651 39.440 39.000 -0.351 0.000 1.314 142 F HN -0.467 nan 8.300 nan 0.000 0.454 143 K N 1.892 122.405 120.400 0.188 0.000 2.382 143 K HA 0.334 4.654 4.320 0.000 0.000 0.275 143 K C -0.595 176.454 176.600 0.747 0.000 1.009 143 K CA -0.170 56.408 56.287 0.485 0.000 0.970 143 K CB 0.187 32.880 32.500 0.322 0.000 0.934 143 K HN 0.850 nan 8.250 nan 0.000 0.479 144 H N 0.230 119.696 119.070 0.660 0.000 2.990 144 H HA 0.442 4.998 4.556 0.000 0.000 0.343 144 H C -0.960 174.610 175.328 0.402 0.000 1.270 144 H CA -1.029 55.376 56.048 0.595 0.000 1.118 144 H CB 0.855 30.886 29.762 0.449 0.000 1.861 144 H HN 0.342 nan 8.280 nan 0.000 0.544 145 I N 0.959 121.709 120.570 0.301 0.000 2.378 145 I HA 0.530 4.700 4.170 0.000 0.000 0.291 145 I C 0.288 176.447 176.117 0.069 0.000 0.992 145 I CA -0.482 60.772 61.300 -0.076 0.000 1.154 145 I CB 1.881 39.816 38.000 -0.108 0.000 1.315 145 I HN 0.768 nan 8.210 nan 0.000 0.448 146 G N 6.735 115.524 108.800 -0.018 0.000 2.571 146 G HA2 0.642 4.602 3.960 0.000 0.000 0.304 146 G HA3 0.642 4.602 3.960 0.000 0.000 0.304 146 G C -0.962 173.949 174.900 0.019 0.000 1.314 146 G CA -0.463 44.695 45.100 0.097 0.000 0.975 146 G HN 0.317 nan 8.290 nan 0.000 0.485 147 I N 2.050 122.654 120.570 0.057 0.000 2.304 147 I HA 0.283 4.454 4.170 0.000 0.000 0.291 147 I C -0.908 175.255 176.117 0.077 0.000 1.018 147 I CA -0.802 60.536 61.300 0.063 0.000 1.260 147 I CB 1.142 39.185 38.000 0.072 0.000 1.390 147 I HN 0.268 nan 8.210 nan 0.000 0.475 148 D N 6.183 126.640 120.400 0.095 0.000 2.256 148 D HA 0.426 5.066 4.640 0.000 0.000 0.240 148 D C -0.334 176.036 176.300 0.118 0.000 1.062 148 D CA -0.191 53.873 54.000 0.106 0.000 0.832 148 D CB 2.723 43.630 40.800 0.179 0.000 1.135 148 D HN 0.096 nan 8.370 nan 0.000 0.484 149 V N 3.229 123.187 119.914 0.074 0.000 2.340 149 V HA 0.235 4.356 4.120 0.000 0.000 0.277 149 V C 0.445 176.573 176.094 0.057 0.000 1.017 149 V CA -0.792 61.554 62.300 0.075 0.000 0.820 149 V CB 0.366 32.218 31.823 0.048 0.000 1.028 149 V HN 0.715 nan 8.190 nan 0.000 0.436 150 N N 1.668 120.451 118.700 0.139 0.000 2.778 150 N HA -0.192 4.548 4.740 0.000 0.000 0.249 150 N C 0.113 175.596 175.510 -0.045 0.000 1.069 150 N CA 1.192 54.328 53.050 0.144 0.000 0.831 150 N CB -0.352 38.173 38.487 0.063 0.000 1.142 150 N HN 0.710 nan 8.380 nan 0.000 0.573 151 S N -1.158 114.357 115.700 -0.309 0.000 2.543 151 S HA 0.433 4.903 4.470 0.000 0.000 0.274 151 S C 0.055 174.077 174.600 -0.964 0.000 1.149 151 S CA -0.776 56.946 58.200 -0.797 0.000 0.866 151 S CB 1.331 64.287 63.200 -0.407 0.000 1.111 151 S HN 0.157 nan 8.310 nan 0.000 0.457 152 I N 3.036 122.831 120.570 -1.291 0.000 3.001 152 I HA 0.258 4.428 4.170 0.000 0.000 0.268 152 I C 0.927 176.705 176.117 -0.564 0.000 1.267 152 I CA 0.985 61.773 61.300 -0.852 0.000 1.472 152 I CB -0.334 37.047 38.000 -1.032 0.000 1.089 152 I HN 0.584 nan 8.210 nan 0.000 0.468 153 K N 1.198 121.311 120.400 -0.479 0.000 2.231 153 K HA 0.234 4.554 4.320 0.000 0.000 0.275 153 K C -0.028 176.528 176.600 -0.072 0.000 1.105 153 K CA -0.201 55.983 56.287 -0.171 0.000 0.931 153 K CB 0.281 32.709 32.500 -0.120 0.000 1.296 153 K HN 0.133 nan 8.250 nan 0.000 0.446 154 S N 3.843 119.558 115.700 0.024 0.000 2.558 154 S HA -0.057 4.413 4.470 0.000 0.000 0.287 154 S C 1.566 176.184 174.600 0.031 0.000 1.321 154 S CA -0.254 57.977 58.200 0.051 0.000 1.048 154 S CB 0.285 63.554 63.200 0.116 0.000 0.844 154 S HN 0.722 nan 8.310 nan 0.000 0.512 155 I N -1.435 119.155 120.570 0.033 0.000 2.876 155 I HA 0.311 4.481 4.170 0.000 0.000 0.264 155 I C 0.637 176.778 176.117 0.040 0.000 1.204 155 I CA 0.695 62.011 61.300 0.028 0.000 1.485 155 I CB -0.004 38.013 38.000 0.028 0.000 1.103 155 I HN 0.377 nan 8.210 nan 0.000 0.446 156 K N 1.456 121.889 120.400 0.056 0.000 2.561 156 K HA 0.413 4.733 4.320 0.000 0.000 0.254 156 K C -0.906 175.750 176.600 0.092 0.000 0.942 156 K CA -0.342 55.984 56.287 0.066 0.000 0.818 156 K CB 1.931 34.468 32.500 0.061 0.000 1.306 156 K HN 0.279 nan 8.250 nan 0.000 0.435 157 T N -1.031 113.592 114.554 0.114 0.000 2.887 157 T HA 0.745 5.095 4.350 0.000 0.000 0.292 157 T C -1.269 173.560 174.700 0.214 0.000 1.087 157 T CA -0.798 61.410 62.100 0.179 0.000 1.009 157 T CB 1.816 70.783 68.868 0.165 0.000 1.203 157 T HN 0.316 nan 8.240 nan 0.000 0.518 158 V N 0.573 120.660 119.914 0.287 0.000 3.048 158 V HA 0.668 4.788 4.120 0.000 0.000 0.303 158 V C -1.068 175.210 176.094 0.306 0.000 1.214 158 V CA -1.116 61.323 62.300 0.231 0.000 0.984 158 V CB 2.259 34.173 31.823 0.152 0.000 1.054 158 V HN 1.250 nan 8.190 nan 0.000 0.430 159 K N 4.706 125.128 120.400 0.036 0.000 2.472 159 K HA 0.061 4.381 4.320 0.000 0.000 0.280 159 K C -1.087 175.678 176.600 0.274 0.000 1.028 159 K CA 0.276 56.500 56.287 -0.104 0.000 1.045 159 K CB 0.256 32.471 32.500 -0.476 0.000 0.902 159 K HN 0.645 nan 8.250 nan 0.000 0.478 160 W N 6.407 127.840 121.300 0.222 0.000 2.294 160 W HA 0.292 4.952 4.660 0.000 0.000 0.314 160 W C -0.995 175.711 176.519 0.312 0.000 1.044 160 W CA -1.235 56.291 57.345 0.302 0.000 1.284 160 W CB 0.657 30.350 29.460 0.389 0.000 1.231 160 W HN 0.631 nan 8.180 nan 0.000 0.419 161 D N 6.086 126.695 120.400 0.348 0.000 2.688 161 D HA -0.073 4.567 4.640 0.000 0.000 0.228 161 D C 0.008 176.287 176.300 -0.036 0.000 1.116 161 D CA 0.023 54.092 54.000 0.115 0.000 1.023 161 D CB -0.408 40.471 40.800 0.131 0.000 1.100 161 D HN 0.470 nan 8.370 nan 0.000 0.487 162 W N 2.760 123.676 121.300 -0.640 0.000 2.257 162 W HA 0.005 4.665 4.660 0.000 0.000 0.337 162 W C -0.132 176.097 176.519 -0.484 0.000 1.321 162 W CA -0.283 56.582 57.345 -0.800 0.000 1.267 162 W CB 0.585 29.321 29.460 -1.207 0.000 1.187 162 W HN -0.029 nan 8.180 nan 0.000 0.565 163 R N 5.783 125.524 120.500 -1.265 0.000 2.360 163 R HA 0.123 4.464 4.340 0.000 0.000 0.318 163 R C -0.652 174.761 176.300 -1.478 0.000 0.950 163 R CA -1.124 54.186 56.100 -1.317 0.000 0.837 163 R CB 0.933 30.473 30.300 -1.267 0.000 1.165 163 R HN 0.714 nan 8.270 nan 0.000 0.458 164 N N 0.580 118.311 118.700 -1.615 0.000 2.411 164 N HA -0.019 4.722 4.740 0.000 0.000 0.265 164 N C 1.021 176.279 175.510 -0.420 0.000 1.266 164 N CA 1.223 53.646 53.050 -1.046 0.000 0.889 164 N CB 0.374 38.433 38.487 -0.713 0.000 1.069 164 N HN 0.788 nan 8.380 nan 0.000 0.476 165 G N 1.861 110.574 108.800 -0.146 0.000 2.220 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.269 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.269 165 G C -0.105 174.760 174.900 -0.058 0.000 0.977 165 G CA 0.157 45.227 45.100 -0.050 0.000 0.634 165 G HN 0.597 nan 8.290 nan 0.000 0.539 166 E N 0.079 120.202 120.200 -0.128 0.000 2.313 166 E HA 0.496 4.846 4.350 0.000 0.000 0.272 166 E C 0.550 177.206 176.600 0.094 0.000 1.038 166 E CA -0.607 55.761 56.400 -0.054 0.000 0.863 166 E CB 1.807 31.394 29.700 -0.187 0.000 1.060 166 E HN 0.149 nan 8.360 nan 0.000 0.402 167 V N 1.624 121.590 119.914 0.086 0.000 2.555 167 V HA 0.333 4.453 4.120 0.000 0.000 0.286 167 V C 0.266 176.334 176.094 -0.042 0.000 1.044 167 V CA -0.324 61.986 62.300 0.017 0.000 1.026 167 V CB 0.928 32.759 31.823 0.013 0.000 0.981 167 V HN 0.697 nan 8.190 nan 0.000 0.480 168 A N 4.290 126.886 122.820 -0.374 0.000 2.318 168 A HA 0.683 5.003 4.320 0.000 0.000 0.324 168 A C -0.665 176.649 177.584 -0.449 0.000 1.170 168 A CA -0.737 50.865 52.037 -0.725 0.000 0.810 168 A CB 0.660 18.919 19.000 -1.234 0.000 1.198 168 A HN 0.758 nan 8.150 nan 0.000 0.484 169 D N 1.539 121.740 120.400 -0.330 0.000 2.193 169 D HA 0.504 5.144 4.640 0.000 0.000 0.244 169 D C -0.576 175.569 176.300 -0.257 0.000 1.064 169 D CA 0.099 53.972 54.000 -0.211 0.000 0.845 169 D CB 1.867 42.591 40.800 -0.128 0.000 1.148 169 D HN 0.175 nan 8.370 nan 0.000 0.464 170 V N 1.884 121.582 119.914 -0.360 0.000 2.656 170 V HA 0.489 4.609 4.120 0.000 0.000 0.307 170 V C -0.070 175.795 176.094 -0.381 0.000 1.051 170 V CA -0.856 61.181 62.300 -0.438 0.000 0.893 170 V CB 2.353 33.688 31.823 -0.813 0.000 0.999 170 V HN 0.255 nan 8.190 nan 0.000 0.426 171 V N 5.534 125.333 119.914 -0.190 0.000 2.483 171 V HA 0.556 4.676 4.120 0.000 0.000 0.297 171 V C -0.536 175.534 176.094 -0.040 0.000 1.027 171 V CA -0.324 61.922 62.300 -0.090 0.000 0.855 171 V CB 1.860 33.654 31.823 -0.049 0.000 0.995 171 V HN 0.709 nan 8.190 nan 0.000 0.424 172 I N 4.554 125.126 120.570 0.004 0.000 2.436 172 I HA 0.574 4.744 4.170 0.000 0.000 0.289 172 I C 0.020 176.150 176.117 0.022 0.000 1.010 172 I CA -0.280 61.052 61.300 0.053 0.000 1.098 172 I CB 2.399 40.475 38.000 0.127 0.000 1.266 172 I HN 0.724 nan 8.210 nan 0.000 0.434 173 T N 2.256 116.784 114.554 -0.044 0.000 2.863 173 T HA 0.522 4.872 4.350 0.000 0.000 0.285 173 T C -1.122 173.431 174.700 -0.244 0.000 1.009 173 T CA -0.775 61.232 62.100 -0.155 0.000 0.989 173 T CB 1.913 70.707 68.868 -0.124 0.000 1.004 173 T HN 0.393 nan 8.240 nan 0.000 0.455 174 Y N 1.987 121.900 120.300 -0.645 0.000 2.326 174 Y HA 0.549 5.099 4.550 0.000 0.000 0.329 174 Y C -0.426 175.233 175.900 -0.402 0.000 0.973 174 Y CA -1.181 56.535 58.100 -0.641 0.000 1.162 174 Y CB 1.421 39.165 38.460 -1.194 0.000 1.147 174 Y HN 0.716 nan 8.280 nan 0.000 0.456 175 R N 5.071 125.079 120.500 -0.820 0.000 2.233 175 R HA 0.502 4.842 4.340 0.000 0.000 0.334 175 R C 0.921 176.769 176.300 -0.754 0.000 1.037 175 R CA 0.178 55.930 56.100 -0.580 0.000 0.920 175 R CB 1.229 31.318 30.300 -0.353 0.000 1.137 175 R HN 0.913 nan 8.270 nan 0.000 0.492 176 A N 6.157 128.652 122.820 -0.542 0.000 1.884 176 A HA -0.139 4.182 4.320 0.000 0.000 0.219 176 A C -0.341 177.126 177.584 -0.195 0.000 1.197 176 A CA 1.284 53.148 52.037 -0.287 0.000 0.637 176 A CB -1.144 17.857 19.000 0.001 0.000 0.827 176 A HN 0.540 nan 8.150 nan 0.000 0.450 177 P HA -0.143 nan 4.420 nan 0.000 0.218 177 P C 1.084 178.314 177.300 -0.116 0.000 1.146 177 P CA 2.119 65.155 63.100 -0.107 0.000 0.813 177 P CB -0.440 31.207 31.700 -0.089 0.000 0.778 178 T N -5.300 109.152 114.554 -0.170 0.000 3.044 178 T HA 0.255 4.606 4.350 0.000 0.000 0.260 178 T C 0.656 175.263 174.700 -0.155 0.000 1.019 178 T CA -0.478 61.537 62.100 -0.141 0.000 0.921 178 T CB -0.503 68.287 68.868 -0.130 0.000 1.053 178 T HN 0.017 nan 8.240 nan 0.000 0.533 179 K N 0.800 121.063 120.400 -0.228 0.000 3.035 179 K HA -0.150 4.170 4.320 0.000 0.000 0.262 179 K C -0.116 176.406 176.600 -0.130 0.000 1.024 179 K CA 0.581 56.777 56.287 -0.153 0.000 0.748 179 K CB -2.044 30.462 32.500 0.010 0.000 1.247 179 K HN 0.467 nan 8.250 nan 0.000 0.482 180 S N 0.884 116.395 115.700 -0.314 0.000 2.429 180 S HA 0.506 4.976 4.470 0.000 0.000 0.302 180 S C -0.733 173.786 174.600 -0.136 0.000 1.115 180 S CA -0.957 57.142 58.200 -0.167 0.000 1.095 180 S CB 0.831 63.938 63.200 -0.156 0.000 0.987 180 S HN 0.302 nan 8.310 nan 0.000 0.474 181 L N 5.917 127.179 121.223 0.065 0.000 2.298 181 L HA 0.594 4.934 4.340 0.000 0.000 0.284 181 L C -0.458 176.447 176.870 0.058 0.000 1.013 181 L CA 0.288 55.210 54.840 0.137 0.000 0.824 181 L CB 1.463 43.665 42.059 0.238 0.000 1.221 181 L HN 0.619 nan 8.230 nan 0.000 0.418 182 T N 4.401 118.967 114.554 0.020 0.000 2.807 182 T HA 0.600 4.950 4.350 0.000 0.000 0.279 182 T C -0.728 173.993 174.700 0.035 0.000 0.993 182 T CA -0.409 61.701 62.100 0.017 0.000 0.970 182 T CB 1.600 70.459 68.868 -0.015 0.000 0.950 182 T HN 0.279 nan 8.240 nan 0.000 0.441 183 V N 2.536 122.478 119.914 0.048 0.000 2.357 183 V HA 0.362 4.482 4.120 0.000 0.000 0.284 183 V C -0.125 176.000 176.094 0.053 0.000 1.018 183 V CA -0.830 61.509 62.300 0.064 0.000 0.841 183 V CB 1.309 33.177 31.823 0.074 0.000 0.991 183 V HN 1.037 nan 8.190 nan 0.000 0.437 184 C N 7.186 126.505 119.300 0.031 0.000 2.271 184 C HA 0.719 5.179 4.460 0.000 0.000 0.323 184 C C -0.226 174.762 174.990 -0.003 0.000 1.245 184 C CA -0.551 58.475 59.018 0.013 0.000 1.548 184 C CB -0.257 27.475 27.740 -0.013 0.000 2.214 184 C HN 0.894 nan 8.230 nan 0.000 0.477 185 L N 6.304 127.541 121.223 0.023 0.000 2.365 185 L HA 0.868 5.208 4.340 0.000 0.000 0.273 185 L C -0.279 176.565 176.870 -0.044 0.000 1.000 185 L CA 0.323 55.152 54.840 -0.019 0.000 0.819 185 L CB 1.844 43.940 42.059 0.063 0.000 1.284 185 L HN 0.764 nan 8.230 nan 0.000 0.418 186 S N 2.203 117.810 115.700 -0.155 0.000 2.541 186 S HA 0.546 5.016 4.470 0.000 0.000 0.271 186 S C -1.499 172.948 174.600 -0.255 0.000 1.133 186 S CA -0.671 57.459 58.200 -0.117 0.000 0.876 186 S CB 1.312 64.486 63.200 -0.044 0.000 1.105 186 S HN 0.460 nan 8.310 nan 0.000 0.470 187 Y N 2.608 122.911 120.300 0.005 0.000 2.478 187 Y HA 0.417 4.967 4.550 0.000 0.000 0.329 187 Y C -1.599 174.284 175.900 -0.029 0.000 0.967 187 Y CA -1.999 56.085 58.100 -0.027 0.000 1.255 187 Y CB 1.619 40.060 38.460 -0.031 0.000 1.103 187 Y HN 0.537 nan 8.280 nan 0.000 0.497 188 P HA -0.207 nan 4.420 nan 0.000 0.219 188 P C 1.328 178.656 177.300 0.046 0.000 1.146 188 P CA 1.783 64.911 63.100 0.046 0.000 0.808 188 P CB 0.291 32.002 31.700 0.018 0.000 0.779 189 S N 0.963 116.698 115.700 0.059 0.000 2.368 189 S HA -0.163 4.307 4.470 0.000 0.000 0.225 189 S C 1.396 175.998 174.600 0.002 0.000 1.030 189 S CA 1.673 59.883 58.200 0.018 0.000 0.999 189 S CB -1.016 62.181 63.200 -0.006 0.000 0.844 189 S HN 0.272 nan 8.310 nan 0.000 0.459 190 D N -1.372 119.036 120.400 0.013 0.000 2.520 190 D HA 0.309 4.949 4.640 0.000 0.000 0.223 190 D C 1.202 177.515 176.300 0.021 0.000 1.186 190 D CA 0.369 54.367 54.000 -0.005 0.000 0.821 190 D CB -0.237 40.533 40.800 -0.050 0.000 1.072 190 D HN 0.586 nan 8.370 nan 0.000 0.518 191 G N 0.150 108.982 108.800 0.054 0.000 2.179 191 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 191 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 191 G C 0.396 175.346 174.900 0.083 0.000 0.977 191 G CA 0.379 45.513 45.100 0.056 0.000 0.641 191 G HN 0.432 nan 8.290 nan 0.000 0.533 192 T N 1.637 116.267 114.554 0.127 0.000 2.902 192 T HA 0.483 4.833 4.350 0.000 0.000 0.301 192 T C 0.330 175.158 174.700 0.214 0.000 1.012 192 T CA 1.110 63.312 62.100 0.170 0.000 1.151 192 T CB 1.069 70.055 68.868 0.198 0.000 0.946 192 T HN 0.446 nan 8.240 nan 0.000 0.542 193 S N 3.818 119.615 115.700 0.161 0.000 2.547 193 S HA 0.573 5.043 4.470 0.000 0.000 0.281 193 S C -0.707 173.983 174.600 0.150 0.000 1.118 193 S CA -1.081 57.200 58.200 0.134 0.000 0.947 193 S CB 1.368 64.614 63.200 0.077 0.000 1.053 193 S HN 0.617 nan 8.310 nan 0.000 0.482 194 N N 1.541 120.339 118.700 0.163 0.000 2.225 194 N HA 0.651 5.391 4.740 0.000 0.000 0.298 194 N C -1.316 174.267 175.510 0.122 0.000 1.076 194 N CA -0.458 52.696 53.050 0.174 0.000 0.792 194 N CB 2.324 40.983 38.487 0.286 0.000 1.498 194 N HN 0.666 nan 8.380 nan 0.000 0.474 195 I N 1.095 121.724 120.570 0.100 0.000 2.802 195 I HA 0.599 4.769 4.170 0.000 0.000 0.298 195 I C -1.742 174.416 176.117 0.069 0.000 1.176 195 I CA -0.877 60.466 61.300 0.072 0.000 1.025 195 I CB 2.117 40.147 38.000 0.049 0.000 1.243 195 I HN 0.454 nan 8.210 nan 0.000 0.424 196 I N 5.137 125.742 120.570 0.059 0.000 2.743 196 I HA 0.561 4.731 4.170 0.000 0.000 0.292 196 I C -1.142 175.003 176.117 0.046 0.000 1.343 196 I CA 0.227 61.561 61.300 0.056 0.000 1.038 196 I CB 2.266 40.305 38.000 0.066 0.000 1.311 196 I HN 0.665 nan 8.210 nan 0.000 0.426 197 T N 3.911 118.490 114.554 0.041 0.000 2.903 197 T HA 1.025 5.375 4.350 0.000 0.000 0.299 197 T C -1.002 173.723 174.700 0.041 0.000 1.093 197 T CA -0.131 61.990 62.100 0.036 0.000 1.002 197 T CB 1.797 70.674 68.868 0.016 0.000 1.127 197 T HN 1.403 nan 8.240 nan 0.000 0.488 198 A N 1.270 124.119 122.820 0.049 0.000 2.606 198 A HA 0.777 5.097 4.320 0.000 0.000 0.293 198 A C -0.444 177.177 177.584 0.062 0.000 1.082 198 A CA -0.905 51.163 52.037 0.053 0.000 0.685 198 A CB 1.574 20.612 19.000 0.063 0.000 1.284 198 A HN 0.849 nan 8.150 nan 0.000 0.408 199 S N -0.075 115.657 115.700 0.053 0.000 2.475 199 S HA 0.621 5.091 4.470 0.000 0.000 0.281 199 S C -0.644 174.009 174.600 0.088 0.000 1.198 199 S CA -0.302 57.934 58.200 0.060 0.000 1.063 199 S CB 0.764 63.981 63.200 0.030 0.000 0.972 199 S HN 0.869 nan 8.310 nan 0.000 0.486 200 V N 3.262 123.265 119.914 0.149 0.000 2.711 200 V HA 0.313 4.433 4.120 0.000 0.000 0.304 200 V C -0.982 175.217 176.094 0.174 0.000 1.097 200 V CA -0.960 61.423 62.300 0.138 0.000 0.906 200 V CB 2.221 34.123 31.823 0.131 0.000 1.015 200 V HN 0.755 nan 8.190 nan 0.000 0.427 201 D N 3.682 124.128 120.400 0.077 0.000 2.428 201 D HA 0.399 5.039 4.640 0.000 0.000 0.221 201 D C 1.055 177.336 176.300 -0.031 0.000 1.123 201 D CA -0.208 53.819 54.000 0.046 0.000 0.869 201 D CB 1.256 42.046 40.800 -0.017 0.000 1.032 201 D HN 0.436 nan 8.370 nan 0.000 0.506 202 L N 3.245 124.444 121.223 -0.041 0.000 2.042 202 L HA -0.157 4.183 4.340 0.000 0.000 0.210 202 L C 2.388 179.125 176.870 -0.221 0.000 1.076 202 L CA 0.957 55.730 54.840 -0.111 0.000 0.749 202 L CB -0.320 41.674 42.059 -0.109 0.000 0.893 202 L HN 0.444 nan 8.230 nan 0.000 0.432 203 K N 0.464 120.607 120.400 -0.428 0.000 2.152 203 K HA -0.186 4.134 4.320 0.000 0.000 0.206 203 K C 2.022 178.244 176.600 -0.631 0.000 1.048 203 K CA 1.355 57.040 56.287 -1.004 0.000 0.933 203 K CB 0.010 31.953 32.500 -0.929 0.000 0.721 203 K HN 0.309 nan 8.250 nan 0.000 0.447 204 A N 0.142 122.776 122.820 -0.311 0.000 2.016 204 A HA 0.006 4.326 4.320 0.000 0.000 0.217 204 A C 1.769 179.303 177.584 -0.084 0.000 1.162 204 A CA 0.825 52.759 52.037 -0.172 0.000 0.662 204 A CB -0.029 18.906 19.000 -0.107 0.000 0.812 204 A HN 0.234 nan 8.150 nan 0.000 0.450 205 I N -0.852 119.681 120.570 -0.061 0.000 2.947 205 I HA 0.173 4.344 4.170 0.000 0.000 0.263 205 I C 0.567 176.720 176.117 0.059 0.000 1.130 205 I CA 0.572 61.876 61.300 0.006 0.000 1.448 205 I CB -0.018 37.990 38.000 0.014 0.000 1.222 205 I HN 0.109 nan 8.210 nan 0.000 0.453 206 L N 1.565 122.843 121.223 0.091 0.000 2.358 206 L HA 0.437 4.777 4.340 0.000 0.000 0.268 206 L C -2.218 174.887 176.870 0.392 0.000 1.032 206 L CA -1.887 53.064 54.840 0.185 0.000 0.805 206 L CB 0.481 42.636 42.059 0.160 0.000 1.253 206 L HN -0.116 nan 8.230 nan 0.000 0.452 207 P HA 0.145 nan 4.420 nan 0.000 0.277 207 P C -0.197 177.144 177.300 0.068 0.000 1.271 207 P CA -0.420 62.840 63.100 0.267 0.000 0.795 207 P CB 0.869 32.650 31.700 0.136 0.000 1.101 208 E N -0.566 119.370 120.200 -0.440 0.000 2.110 208 E HA -0.145 4.205 4.350 0.000 0.000 0.193 208 E C -0.111 176.079 176.600 -0.682 0.000 0.988 208 E CA 1.460 57.261 56.400 -0.999 0.000 0.804 208 E CB -0.105 28.987 29.700 -1.013 0.000 0.745 208 E HN 0.465 nan 8.360 nan 0.000 0.458 209 W N 1.118 122.307 121.300 -0.185 0.000 2.376 209 W HA 0.340 5.000 4.660 0.000 0.000 0.312 209 W C -0.304 176.179 176.519 -0.060 0.000 1.060 209 W CA -0.784 56.498 57.345 -0.104 0.000 1.221 209 W CB 1.157 30.558 29.460 -0.099 0.000 1.281 209 W HN -0.233 nan 8.180 nan 0.000 0.456 210 V N 0.120 120.111 119.914 0.128 0.000 3.126 210 V HA 0.805 4.925 4.120 0.000 0.000 0.314 210 V C -0.390 175.716 176.094 0.020 0.000 1.138 210 V CA -1.115 61.217 62.300 0.053 0.000 1.034 210 V CB 1.867 33.683 31.823 -0.012 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.878 116.545 115.700 -0.055 0.000 2.482 211 S HA 0.805 5.275 4.470 0.000 0.000 0.303 211 S C -0.395 174.021 174.600 -0.307 0.000 1.091 211 S CA -0.398 57.731 58.200 -0.119 0.000 1.057 211 S CB 1.525 64.669 63.200 -0.094 0.000 1.031 211 S HN 1.527 nan 8.310 nan 0.000 0.485 212 V N 0.598 120.294 119.914 -0.363 0.000 2.667 212 V HA 1.112 5.232 4.120 0.000 0.000 0.308 212 V C 0.309 176.021 176.094 -0.636 0.000 1.048 212 V CA -0.159 61.762 62.300 -0.632 0.000 0.928 212 V CB 1.005 32.492 31.823 -0.560 0.000 1.004 212 V HN 1.055 nan 8.190 nan 0.000 0.444 213 G N 1.939 109.976 108.800 -1.271 0.000 2.348 213 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 213 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 213 G C -1.974 172.015 174.900 -1.517 0.000 1.258 213 G CA -0.727 43.659 45.100 -1.189 0.000 0.868 213 G HN 0.736 nan 8.290 nan 0.000 0.488 214 F N 0.833 120.485 119.950 -0.498 0.000 2.561 214 F HA 0.821 5.348 4.527 0.000 0.000 0.321 214 F C 0.671 176.534 175.800 0.105 0.000 1.065 214 F CA -0.320 57.546 58.000 -0.224 0.000 0.934 214 F CB 2.673 41.445 39.000 -0.380 0.000 1.215 214 F HN 0.699 nan 8.300 nan 0.000 0.471 215 S N 0.415 116.277 115.700 0.270 0.000 2.618 215 S HA 1.001 5.471 4.470 0.000 0.000 0.277 215 S C -0.804 173.796 174.600 0.000 0.000 1.138 215 S CA -0.444 57.816 58.200 0.100 0.000 0.844 215 S CB 2.096 65.228 63.200 -0.114 0.000 1.127 215 S HN 1.298 nan 8.310 nan 0.000 0.474 216 G N -0.970 107.832 108.800 0.004 0.000 2.506 216 G HA2 0.741 4.701 3.960 0.000 0.000 0.292 216 G HA3 0.741 4.701 3.960 0.000 0.000 0.292 216 G C -0.620 174.274 174.900 -0.010 0.000 1.425 216 G CA -0.215 44.851 45.100 -0.058 0.000 0.788 216 G HN 1.541 nan 8.290 nan 0.000 0.490 217 G N -1.934 106.821 108.800 -0.075 0.000 2.677 217 G HA2 0.659 4.619 3.960 0.000 0.000 0.291 217 G HA3 0.659 4.619 3.960 0.000 0.000 0.291 217 G C -1.925 172.981 174.900 0.009 0.000 1.435 217 G CA -0.414 44.680 45.100 -0.011 0.000 0.826 217 G HN 1.321 nan 8.290 nan 0.000 0.491 218 V N 1.211 121.155 119.914 0.049 0.000 2.398 218 V HA 0.514 4.635 4.120 0.000 0.000 0.282 218 V C 1.043 177.132 176.094 -0.009 0.000 1.014 218 V CA 0.280 62.619 62.300 0.064 0.000 0.838 218 V CB 1.158 33.055 31.823 0.124 0.000 1.018 218 V HN 1.141 nan 8.190 nan 0.000 0.432 219 G N 3.179 111.923 108.800 -0.094 0.000 2.551 219 G HA2 -0.039 3.922 3.960 0.000 0.000 0.216 219 G HA3 -0.039 3.922 3.960 0.000 0.000 0.216 219 G C 0.524 175.314 174.900 -0.183 0.000 1.137 219 G CA 0.135 45.136 45.100 -0.165 0.000 0.798 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 N N -0.356 118.247 118.700 -0.162 0.000 2.540 220 N HA 0.411 5.152 4.740 0.000 0.000 0.275 220 N C 1.148 176.643 175.510 -0.024 0.000 1.053 220 N CA -0.106 52.864 53.050 -0.134 0.000 0.876 220 N CB 1.488 39.846 38.487 -0.214 0.000 1.284 220 N HN -0.050 nan 8.380 nan 0.000 0.518 221 A N 3.029 125.856 122.820 0.012 0.000 2.131 221 A HA -0.108 4.212 4.320 0.000 0.000 0.220 221 A C 1.994 179.622 177.584 0.073 0.000 1.158 221 A CA 1.851 53.932 52.037 0.073 0.000 0.665 221 A CB -0.344 18.673 19.000 0.029 0.000 0.795 221 A HN 0.742 nan 8.150 nan 0.000 0.460 222 A N -0.452 122.385 122.820 0.029 0.000 2.014 222 A HA -0.006 4.314 4.320 0.000 0.000 0.218 222 A C 1.280 178.899 177.584 0.058 0.000 1.163 222 A CA 1.072 53.126 52.037 0.029 0.000 0.652 222 A CB -0.115 18.886 19.000 0.002 0.000 0.808 222 A HN 0.570 nan 8.150 nan 0.000 0.449 223 E N -0.747 119.486 120.200 0.055 0.000 3.269 223 E HA 0.252 4.602 4.350 0.000 0.000 0.221 223 E C -0.866 175.792 176.600 0.096 0.000 1.113 223 E CA -0.673 55.763 56.400 0.061 0.000 1.385 223 E CB 0.086 29.789 29.700 0.004 0.000 1.345 223 E HN 0.519 nan 8.360 nan 0.000 0.435 224 F N 3.070 123.019 119.950 -0.000 0.000 2.553 224 F HA 0.014 4.541 4.527 0.000 0.000 0.356 224 F C 0.510 176.317 175.800 0.012 0.000 1.142 224 F CA 0.340 58.346 58.000 0.010 0.000 1.322 224 F CB 0.503 39.508 39.000 0.010 0.000 1.126 224 F HN 0.137 nan 8.300 nan 0.000 0.599 225 E N 2.209 121.811 120.200 -0.998 0.000 2.388 225 E HA 0.357 4.707 4.350 0.000 0.000 0.280 225 E C -1.626 174.285 176.600 -1.148 0.000 1.019 225 E CA -1.008 54.919 56.400 -0.788 0.000 0.806 225 E CB 1.324 30.794 29.700 -0.384 0.000 1.246 225 E HN 0.590 nan 8.360 nan 0.000 0.443 226 T N -0.529 113.604 114.554 -0.700 0.000 2.899 226 T HA 0.385 4.735 4.350 0.000 0.000 0.284 226 T C -0.167 174.189 174.700 -0.573 0.000 1.004 226 T CA -0.618 61.191 62.100 -0.484 0.000 1.043 226 T CB 0.762 69.561 68.868 -0.114 0.000 1.013 226 T HN 0.553 nan 8.240 nan 0.000 0.518 227 H N 1.209 120.287 119.070 0.013 0.000 2.429 227 H HA 0.306 4.862 4.556 0.000 0.000 0.231 227 H C -1.147 174.202 175.328 0.035 0.000 1.416 227 H CA -0.671 55.414 56.048 0.062 0.000 1.443 227 H CB 0.275 30.052 29.762 0.024 0.000 1.591 227 H HN 0.632 nan 8.280 nan 0.000 0.507 228 D N 2.107 122.592 120.400 0.142 0.000 2.233 228 D HA 0.162 4.802 4.640 0.000 0.000 0.240 228 D C 0.471 176.826 176.300 0.092 0.000 1.074 228 D CA -0.469 53.582 54.000 0.085 0.000 0.838 228 D CB 3.064 43.921 40.800 0.095 0.000 1.124 228 D HN 0.244 nan 8.370 nan 0.000 0.475 229 V N 1.534 121.419 119.914 -0.048 0.000 2.398 229 V HA 0.210 4.330 4.120 0.000 0.000 0.286 229 V C 0.249 176.459 176.094 0.193 0.000 1.026 229 V CA -0.497 61.778 62.300 -0.041 0.000 0.868 229 V CB 1.301 32.776 31.823 -0.580 0.000 0.982 229 V HN 0.324 nan 8.190 nan 0.000 0.443 230 L N 4.847 126.251 121.223 0.302 0.000 2.249 230 L HA 0.346 4.687 4.340 0.000 0.000 0.207 230 L C 1.245 178.382 176.870 0.444 0.000 1.090 230 L CA 1.574 56.626 54.840 0.354 0.000 0.802 230 L CB -0.516 41.679 42.059 0.228 0.000 0.947 230 L HN 1.092 nan 8.230 nan 0.000 0.453 231 S N -3.440 112.544 115.700 0.474 0.000 2.615 231 S HA 0.573 5.043 4.470 0.000 0.000 0.269 231 S C -1.974 173.034 174.600 0.679 0.000 1.161 231 S CA -0.791 57.651 58.200 0.404 0.000 0.817 231 S CB 2.019 65.382 63.200 0.271 0.000 1.131 231 S HN 0.077 nan 8.310 nan 0.000 0.467 232 W N 1.432 122.992 121.300 0.433 0.000 3.615 232 W HA 0.616 5.276 4.660 0.000 0.000 0.319 232 W C -2.745 174.033 176.519 0.430 0.000 1.172 232 W CA -1.256 56.445 57.345 0.593 0.000 1.240 232 W CB 0.984 30.980 29.460 0.895 0.000 1.313 232 W HN 0.861 nan 8.180 nan 0.000 0.487 233 Y N 7.268 127.771 120.300 0.338 0.000 2.429 233 Y HA 0.762 5.312 4.550 0.000 0.000 0.342 233 Y C -1.953 173.800 175.900 -0.245 0.000 1.004 233 Y CA -1.863 56.180 58.100 -0.095 0.000 1.075 233 Y CB 1.442 39.893 38.460 -0.014 0.000 1.214 233 Y HN 0.265 nan 8.280 nan 0.000 0.455 234 F N 3.843 122.776 119.950 -1.695 0.000 2.596 234 F HA 0.688 5.215 4.527 0.000 0.000 0.311 234 F C -1.549 173.396 175.800 -1.425 0.000 1.116 234 F CA -0.227 56.877 58.000 -1.493 0.000 0.957 234 F CB 1.992 39.910 39.000 -1.803 0.000 1.250 234 F HN 0.536 nan 8.300 nan 0.000 0.444 235 T N 2.560 116.203 114.554 -1.517 0.000 2.933 235 T HA 0.655 5.005 4.350 0.000 0.000 0.305 235 T C -1.125 173.087 174.700 -0.815 0.000 1.092 235 T CA -0.905 60.654 62.100 -0.901 0.000 1.008 235 T CB 1.573 70.132 68.868 -0.516 0.000 1.102 235 T HN 0.712 nan 8.240 nan 0.000 0.469 236 S N 2.062 117.540 115.700 -0.370 0.000 2.569 236 S HA 0.773 5.243 4.470 0.000 0.000 0.280 236 S C -1.435 173.143 174.600 -0.036 0.000 1.111 236 S CA -0.822 57.306 58.200 -0.121 0.000 0.887 236 S CB 2.106 65.346 63.200 0.067 0.000 1.095 236 S HN 0.853 nan 8.310 nan 0.000 0.476 237 N N 1.665 120.374 118.700 0.015 0.000 2.452 237 N HA 0.271 5.011 4.740 0.000 0.000 0.277 237 N C -1.830 173.701 175.510 0.035 0.000 1.078 237 N CA -0.492 52.565 53.050 0.011 0.000 0.947 237 N CB 1.402 39.882 38.487 -0.011 0.000 1.655 237 N HN 0.696 nan 8.380 nan 0.000 0.490 238 L N 2.721 123.959 121.223 0.026 0.000 2.281 238 L HA 0.535 4.875 4.340 0.000 0.000 0.285 238 L C 0.581 177.468 176.870 0.027 0.000 1.074 238 L CA 0.540 55.400 54.840 0.033 0.000 0.817 238 L CB 0.807 42.874 42.059 0.014 0.000 1.168 238 L HN 0.853 nan 8.230 nan 0.000 0.434 239 E N 0.000 120.220 120.200 0.034 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