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 1a7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 P HA 0.405 nan 4.420 nan 0.000 0.267 2 P C -0.501 176.783 177.300 -0.027 0.000 1.209 2 P CA 0.126 63.199 63.100 -0.045 0.000 0.763 2 P CB 0.133 31.801 31.700 -0.053 0.000 0.816 3 I N 3.742 124.281 120.570 -0.052 0.000 2.598 3 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 3 I C 0.918 177.035 176.117 0.000 0.000 1.140 3 I CA -0.140 61.131 61.300 -0.049 0.000 1.420 3 I CB 0.245 38.135 38.000 -0.184 0.000 1.387 3 I HN 0.092 nan 8.210 nan 0.000 0.553 4 K N 7.402 127.851 120.400 0.083 0.000 2.285 4 K HA 0.420 4.740 4.320 -0.000 0.000 0.286 4 K C -0.433 176.213 176.600 0.076 0.000 1.072 4 K CA -0.326 56.006 56.287 0.074 0.000 0.913 4 K CB 1.278 33.822 32.500 0.073 0.000 1.067 4 K HN 0.533 nan 8.250 nan 0.000 0.479 5 V N -1.202 118.717 119.914 0.008 0.000 2.962 5 V HA 0.954 5.074 4.120 -0.000 0.000 0.313 5 V C -0.058 175.966 176.094 -0.118 0.000 1.099 5 V CA -0.936 61.331 62.300 -0.055 0.000 0.971 5 V CB 2.160 33.952 31.823 -0.053 0.000 1.028 5 V HN 0.705 nan 8.190 nan 0.000 0.430 6 G N 2.767 111.404 108.800 -0.271 0.000 2.620 6 G HA2 0.708 4.668 3.960 -0.000 0.000 0.301 6 G HA3 0.708 4.668 3.960 -0.000 0.000 0.301 6 G C -1.351 173.412 174.900 -0.228 0.000 1.347 6 G CA -0.794 44.119 45.100 -0.312 0.000 0.971 6 G HN 0.693 nan 8.290 nan 0.000 0.488 7 I N 1.538 122.087 120.570 -0.035 0.000 2.354 7 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 7 I C -0.304 175.933 176.117 0.200 0.000 0.989 7 I CA -0.737 60.606 61.300 0.072 0.000 1.188 7 I CB 1.550 39.628 38.000 0.129 0.000 1.342 7 I HN 0.502 nan 8.210 nan 0.000 0.457 8 N N 4.689 123.533 118.700 0.241 0.000 2.476 8 N HA 0.468 5.208 4.740 -0.000 0.000 0.257 8 N C -0.059 175.636 175.510 0.309 0.000 0.970 8 N CA -0.097 53.169 53.050 0.360 0.000 0.938 8 N CB 1.336 40.110 38.487 0.478 0.000 1.144 8 N HN 0.931 nan 8.380 nan 0.000 0.500 9 G N 3.342 112.328 108.800 0.311 0.000 2.830 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.298 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.298 9 G C -0.689 174.414 174.900 0.339 0.000 1.031 9 G CA -0.734 44.529 45.100 0.273 0.000 1.179 9 G HN 0.572 nan 8.290 nan 0.000 0.527 10 F N 3.369 123.419 119.950 0.167 0.000 2.733 10 F HA 0.499 5.026 4.527 -0.000 0.000 0.344 10 F C 1.227 177.084 175.800 0.096 0.000 1.179 10 F CA -0.295 57.799 58.000 0.157 0.000 1.316 10 F CB -0.176 38.993 39.000 0.282 0.000 1.577 10 F HN 0.538 nan 8.300 nan 0.000 0.591 11 G N 1.331 110.166 108.800 0.059 0.000 3.182 11 G HA2 0.107 4.067 3.960 -0.000 0.000 0.167 11 G HA3 0.107 4.067 3.960 -0.000 0.000 0.167 11 G C 1.280 176.143 174.900 -0.062 0.000 1.537 11 G CA -0.228 44.863 45.100 -0.015 0.000 1.046 11 G HN 0.124 nan 8.290 nan 0.000 0.580 12 R N -0.602 119.904 120.500 0.009 0.000 2.057 12 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 12 R C 2.425 178.761 176.300 0.059 0.000 1.136 12 R CA 0.643 56.767 56.100 0.040 0.000 0.952 12 R CB -0.934 29.414 30.300 0.080 0.000 0.848 12 R HN 0.348 nan 8.270 nan 0.000 0.430 13 I N 0.115 120.733 120.570 0.081 0.000 2.500 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.252 13 I C 2.288 178.474 176.117 0.114 0.000 1.142 13 I CA 1.069 62.439 61.300 0.117 0.000 1.451 13 I CB -1.638 36.447 38.000 0.142 0.000 1.093 13 I HN 0.180 nan 8.210 nan 0.000 0.430 14 G N 1.330 110.195 108.800 0.108 0.000 2.511 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 14 G C 1.819 176.795 174.900 0.126 0.000 1.218 14 G CA 0.389 45.601 45.100 0.188 0.000 0.788 14 G HN 0.304 nan 8.290 nan 0.000 0.560 15 R N -0.630 119.743 120.500 -0.212 0.000 2.152 15 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 15 R C 2.593 178.922 176.300 0.048 0.000 1.117 15 R CA 1.007 56.928 56.100 -0.298 0.000 0.981 15 R CB -0.266 29.719 30.300 -0.525 0.000 0.870 15 R HN 0.289 nan 8.270 nan 0.000 0.451 16 M N 0.071 119.693 119.600 0.037 0.000 2.254 16 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 16 M C 2.294 178.552 176.300 -0.071 0.000 1.066 16 M CA 1.125 56.432 55.300 0.012 0.000 1.123 16 M CB -0.524 32.099 32.600 0.038 0.000 1.388 16 M HN -0.049 nan 8.290 nan 0.000 0.425 17 V N -0.145 119.772 119.914 0.005 0.000 2.307 17 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 17 V C 2.223 178.305 176.094 -0.021 0.000 1.045 17 V CA 1.679 63.951 62.300 -0.047 0.000 1.024 17 V CB -0.896 30.953 31.823 0.043 0.000 0.651 17 V HN 0.300 nan 8.190 nan 0.000 0.449 18 F N 0.347 120.310 119.950 0.022 0.000 2.216 18 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 18 F C 2.480 178.286 175.800 0.010 0.000 1.085 18 F CA 1.872 59.906 58.000 0.056 0.000 1.326 18 F CB -0.178 38.976 39.000 0.257 0.000 1.027 18 F HN 0.107 nan 8.300 nan 0.000 0.497 19 Q N -0.125 119.721 119.800 0.076 0.000 2.137 19 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 19 Q C 2.377 178.266 176.000 -0.185 0.000 0.960 19 Q CA 1.106 56.950 55.803 0.069 0.000 0.847 19 Q CB -0.214 28.628 28.738 0.173 0.000 0.915 19 Q HN 0.493 nan 8.270 nan 0.000 0.448 20 A N 0.580 123.156 122.820 -0.406 0.000 1.969 20 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 20 A C 1.950 179.283 177.584 -0.417 0.000 1.169 20 A CA 0.806 52.446 52.037 -0.663 0.000 0.635 20 A CB -0.435 17.846 19.000 -1.198 0.000 0.810 20 A HN 0.346 nan 8.150 nan 0.000 0.445 21 I N -1.020 119.328 120.570 -0.371 0.000 2.233 21 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 21 I C 2.379 178.303 176.117 -0.321 0.000 1.093 21 I CA 1.035 62.134 61.300 -0.334 0.000 1.380 21 I CB -0.342 37.449 38.000 -0.348 0.000 1.067 21 I HN 0.356 nan 8.210 nan 0.000 0.413 22 C N 0.473 119.528 119.300 -0.409 0.000 2.450 22 C HA -0.123 4.337 4.460 -0.000 0.000 0.279 22 C C 2.331 177.284 174.990 -0.061 0.000 1.335 22 C CA 0.720 59.576 59.018 -0.271 0.000 1.749 22 C CB -0.973 26.566 27.740 -0.336 0.000 1.963 22 C HN 0.504 nan 8.230 nan 0.000 0.501 23 D N 0.185 120.567 120.400 -0.030 0.000 2.162 23 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 23 D C 2.164 178.463 176.300 -0.002 0.000 0.967 23 D CA 0.929 54.945 54.000 0.026 0.000 0.840 23 D CB -0.403 40.439 40.800 0.069 0.000 0.972 23 D HN 0.533 nan 8.370 nan 0.000 0.482 24 Q N -0.582 119.186 119.800 -0.053 0.000 2.515 24 Q HA 0.129 4.469 4.340 -0.000 0.000 0.212 24 Q C 1.113 177.086 176.000 -0.046 0.000 0.970 24 Q CA 0.587 56.366 55.803 -0.040 0.000 0.941 24 Q CB 0.375 29.071 28.738 -0.069 0.000 0.998 24 Q HN 0.356 nan 8.270 nan 0.000 0.518 25 G N 0.173 108.940 108.800 -0.054 0.000 2.205 25 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.261 25 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.261 25 G C 0.634 175.486 174.900 -0.079 0.000 0.980 25 G CA 0.340 45.409 45.100 -0.052 0.000 0.632 25 G HN 0.291 nan 8.290 nan 0.000 0.533 26 L N 0.432 121.594 121.223 -0.103 0.000 2.187 26 L HA 0.230 4.570 4.340 -0.000 0.000 0.213 26 L C 1.808 178.598 176.870 -0.133 0.000 1.100 26 L CA 0.982 55.752 54.840 -0.116 0.000 0.765 26 L CB -0.729 41.250 42.059 -0.133 0.000 0.904 26 L HN 0.566 nan 8.230 nan 0.000 0.437 27 I N 0.227 120.704 120.570 -0.155 0.000 2.845 27 I HA 0.263 4.433 4.170 -0.000 0.000 0.296 27 I C 1.507 177.526 176.117 -0.163 0.000 1.216 27 I CA 1.044 62.251 61.300 -0.155 0.000 1.438 27 I CB 0.265 38.161 38.000 -0.173 0.000 1.342 27 I HN 0.420 nan 8.210 nan 0.000 0.577 28 G N 3.748 112.393 108.800 -0.259 0.000 2.708 28 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.229 28 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.229 28 G C 0.862 175.615 174.900 -0.246 0.000 1.236 28 G CA 1.273 46.130 45.100 -0.404 0.000 0.749 28 G HN 1.012 nan 8.290 nan 0.000 0.515 29 T N -2.650 111.809 114.554 -0.158 0.000 3.246 29 T HA 0.341 4.691 4.350 -0.000 0.000 0.231 29 T C 1.729 176.370 174.700 -0.098 0.000 0.986 29 T CA 1.468 63.501 62.100 -0.112 0.000 1.340 29 T CB -0.147 68.670 68.868 -0.084 0.000 1.063 29 T HN 0.163 nan 8.240 nan 0.000 0.427 30 E N 1.243 121.388 120.200 -0.092 0.000 2.023 30 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 30 E C 0.742 177.283 176.600 -0.099 0.000 1.003 30 E CA 0.855 57.202 56.400 -0.088 0.000 0.809 30 E CB -0.176 29.472 29.700 -0.086 0.000 0.755 30 E HN 0.603 nan 8.360 nan 0.000 0.449 31 I N 0.407 120.912 120.570 -0.110 0.000 2.562 31 I HA 0.179 4.349 4.170 -0.000 0.000 0.301 31 I C -0.596 175.471 176.117 -0.084 0.000 1.003 31 I CA -0.671 60.566 61.300 -0.104 0.000 1.127 31 I CB 1.795 39.723 38.000 -0.120 0.000 1.304 31 I HN -0.148 nan 8.210 nan 0.000 0.446 32 D N 4.136 124.514 120.400 -0.036 0.000 2.473 32 D HA 0.328 4.968 4.640 -0.000 0.000 0.253 32 D C -1.145 175.229 176.300 0.122 0.000 1.233 32 D CA -0.288 53.733 54.000 0.035 0.000 0.908 32 D CB 1.495 42.300 40.800 0.008 0.000 1.170 32 D HN 0.087 nan 8.370 nan 0.000 0.558 33 V N 4.862 124.917 119.914 0.235 0.000 2.405 33 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 33 V C 1.416 177.566 176.094 0.093 0.000 1.048 33 V CA -0.321 62.073 62.300 0.158 0.000 0.966 33 V CB 1.014 32.986 31.823 0.247 0.000 1.015 33 V HN 0.552 nan 8.190 nan 0.000 0.477 34 V N 3.921 123.863 119.914 0.047 0.000 2.379 34 V HA 0.265 4.385 4.120 -0.000 0.000 0.243 34 V C 0.955 177.036 176.094 -0.022 0.000 1.035 34 V CA 1.621 63.939 62.300 0.030 0.000 1.035 34 V CB -0.184 31.681 31.823 0.070 0.000 0.673 34 V HN 0.941 nan 8.190 nan 0.000 0.457 35 A N -0.378 122.441 122.820 -0.001 0.000 2.604 35 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 35 A C -1.126 176.413 177.584 -0.076 0.000 1.067 35 A CA -0.175 51.836 52.037 -0.042 0.000 0.683 35 A CB 1.916 20.961 19.000 0.076 0.000 1.281 35 A HN 0.612 nan 8.150 nan 0.000 0.407 36 V N -0.781 118.975 119.914 -0.263 0.000 2.628 36 V HA 0.910 5.030 4.120 -0.000 0.000 0.306 36 V C -0.624 175.365 176.094 -0.175 0.000 1.045 36 V CA -0.776 61.309 62.300 -0.358 0.000 0.905 36 V CB 1.309 32.536 31.823 -0.994 0.000 0.997 36 V HN 0.891 nan 8.190 nan 0.000 0.436 37 V N 3.632 123.577 119.914 0.052 0.000 2.487 37 V HA 0.704 4.823 4.120 -0.000 0.000 0.298 37 V C -0.468 175.797 176.094 0.285 0.000 1.028 37 V CA -0.102 62.296 62.300 0.164 0.000 0.860 37 V CB 1.254 33.209 31.823 0.219 0.000 0.991 37 V HN 1.137 nan 8.190 nan 0.000 0.427 38 D N 2.612 123.209 120.400 0.328 0.000 2.692 38 D HA 0.321 4.961 4.640 -0.000 0.000 0.303 38 D C 0.745 177.198 176.300 0.256 0.000 1.278 38 D CA -0.602 53.598 54.000 0.333 0.000 0.852 38 D CB 2.048 43.099 40.800 0.418 0.000 1.375 38 D HN 0.234 nan 8.370 nan 0.000 0.453 39 M N 0.108 119.822 119.600 0.190 0.000 2.151 39 M HA -0.140 4.340 4.480 -0.000 0.000 0.256 39 M C 1.401 177.787 176.300 0.142 0.000 1.072 39 M CA 1.691 57.073 55.300 0.136 0.000 1.090 39 M CB -1.621 31.038 32.600 0.098 0.000 1.294 39 M HN 0.234 nan 8.290 nan 0.000 0.415 40 S N -0.642 115.168 115.700 0.182 0.000 2.730 40 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 40 S C 0.745 175.557 174.600 0.354 0.000 1.153 40 S CA -0.070 58.251 58.200 0.202 0.000 0.995 40 S CB 1.276 64.569 63.200 0.155 0.000 1.058 40 S HN 0.494 nan 8.310 nan 0.000 0.552 41 T N -0.789 113.941 114.554 0.294 0.000 3.275 41 T HA 0.317 4.666 4.350 -0.000 0.000 0.298 41 T C -0.039 174.807 174.700 0.243 0.000 0.988 41 T CA -0.439 61.806 62.100 0.243 0.000 0.936 41 T CB -1.045 67.875 68.868 0.086 0.000 1.159 41 T HN 0.570 nan 8.240 nan 0.000 0.519 42 N N 1.138 120.059 118.700 0.369 0.000 2.402 42 N HA 0.414 5.154 4.740 -0.000 0.000 0.259 42 N C 1.542 177.343 175.510 0.485 0.000 1.167 42 N CA -0.020 53.217 53.050 0.312 0.000 0.949 42 N CB 0.584 39.217 38.487 0.243 0.000 1.212 42 N HN 0.381 nan 8.380 nan 0.000 0.493 43 A N 3.656 126.635 122.820 0.266 0.000 2.024 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 43 A C 1.819 179.588 177.584 0.309 0.000 1.164 43 A CA 1.261 53.428 52.037 0.217 0.000 0.643 43 A CB -0.206 18.814 19.000 0.033 0.000 0.806 43 A HN 0.823 nan 8.150 nan 0.000 0.451 44 E N -1.620 118.742 120.200 0.270 0.000 2.051 44 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 44 E C 1.883 178.685 176.600 0.337 0.000 0.991 44 E CA 1.458 58.008 56.400 0.251 0.000 0.799 44 E CB -0.333 29.478 29.700 0.184 0.000 0.748 44 E HN 0.752 nan 8.360 nan 0.000 0.449 45 Y N 0.380 120.807 120.300 0.212 0.000 2.224 45 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 45 Y C 1.756 177.779 175.900 0.204 0.000 1.146 45 Y CA 1.262 59.463 58.100 0.168 0.000 1.182 45 Y CB -0.376 38.116 38.460 0.053 0.000 0.983 45 Y HN -0.023 nan 8.280 nan 0.000 0.524 46 F N -0.305 119.743 119.950 0.163 0.000 2.102 46 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 46 F C 2.635 178.504 175.800 0.115 0.000 1.105 46 F CA 1.538 59.609 58.000 0.119 0.000 1.239 46 F CB -1.078 38.011 39.000 0.148 0.000 0.991 46 F HN 0.110 nan 8.300 nan 0.000 0.474 47 A N -0.596 122.431 122.820 0.344 0.000 1.892 47 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 47 A C 2.071 179.792 177.584 0.228 0.000 1.188 47 A CA 2.026 54.222 52.037 0.264 0.000 0.631 47 A CB -1.597 17.547 19.000 0.239 0.000 0.822 47 A HN 0.531 nan 8.150 nan 0.000 0.447 48 Y N 0.529 120.894 120.300 0.107 0.000 2.181 48 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 48 Y C 2.482 178.397 175.900 0.026 0.000 1.146 48 Y CA 2.300 60.460 58.100 0.099 0.000 1.164 48 Y CB -0.407 38.106 38.460 0.089 0.000 0.982 48 Y HN 0.441 nan 8.280 nan 0.000 0.515 49 Q N -0.675 118.985 119.800 -0.232 0.000 2.291 49 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 49 Q C 2.117 178.004 176.000 -0.187 0.000 0.970 49 Q CA 1.603 57.201 55.803 -0.340 0.000 0.876 49 Q CB -0.101 28.393 28.738 -0.406 0.000 0.935 49 Q HN 0.594 nan 8.270 nan 0.000 0.455 50 M N -0.324 119.255 119.600 -0.036 0.000 2.357 50 M HA -0.059 4.421 4.480 -0.000 0.000 0.266 50 M C 1.771 178.068 176.300 -0.006 0.000 1.095 50 M CA 1.081 56.436 55.300 0.093 0.000 1.156 50 M CB 0.205 33.000 32.600 0.325 0.000 1.365 50 M HN -0.047 nan 8.290 nan 0.000 0.447 51 K N -0.531 119.803 120.400 -0.110 0.000 2.167 51 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 51 K C -0.298 175.905 176.600 -0.661 0.000 1.052 51 K CA 0.840 56.908 56.287 -0.366 0.000 0.956 51 K CB 0.055 32.318 32.500 -0.395 0.000 0.735 51 K HN 0.389 nan 8.250 nan 0.000 0.451 52 H N -0.166 118.783 119.070 -0.202 0.000 2.906 52 H HA 0.225 4.781 4.556 -0.000 0.000 0.324 52 H C -1.342 173.869 175.328 -0.194 0.000 0.973 52 H CA -0.746 55.184 56.048 -0.196 0.000 1.321 52 H CB 1.394 31.007 29.762 -0.248 0.000 1.535 52 H HN -0.050 nan 8.280 nan 0.000 0.518 53 D N 2.423 122.811 120.400 -0.019 0.000 2.408 53 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 53 D C 0.634 176.920 176.300 -0.023 0.000 1.075 53 D CA -0.313 53.679 54.000 -0.013 0.000 0.832 53 D CB 1.944 42.774 40.800 0.051 0.000 1.162 53 D HN 0.499 nan 8.370 nan 0.000 0.515 54 T N 2.304 116.838 114.554 -0.035 0.000 2.624 54 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 54 T C 1.835 176.469 174.700 -0.110 0.000 1.041 54 T CA 1.282 63.352 62.100 -0.051 0.000 1.159 54 T CB 0.151 69.000 68.868 -0.032 0.000 0.863 54 T HN 0.323 nan 8.240 nan 0.000 0.434 55 V N 0.182 119.985 119.914 -0.184 0.000 2.649 55 V HA -0.017 4.103 4.120 -0.000 0.000 0.248 55 V C 1.890 177.659 176.094 -0.542 0.000 1.054 55 V CA 1.180 63.248 62.300 -0.387 0.000 1.073 55 V CB -0.369 31.127 31.823 -0.545 0.000 0.699 55 V HN 0.575 nan 8.190 nan 0.000 0.463 56 H N -0.363 118.661 119.070 -0.077 0.000 2.652 56 H HA 0.428 4.984 4.556 -0.000 0.000 0.274 56 H C 1.309 176.572 175.328 -0.108 0.000 1.021 56 H CA 0.777 56.749 56.048 -0.126 0.000 1.187 56 H CB 0.624 30.358 29.762 -0.047 0.000 1.505 56 H HN 0.454 nan 8.280 nan 0.000 0.530 57 G N 1.824 110.616 108.800 -0.014 0.000 2.782 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 57 G C -0.429 174.452 174.900 -0.032 0.000 1.372 57 G CA -0.742 44.340 45.100 -0.029 0.000 0.862 57 G HN 0.347 nan 8.290 nan 0.000 0.547 58 R N 1.408 121.864 120.500 -0.074 0.000 2.442 58 R HA 0.344 4.684 4.340 -0.000 0.000 0.291 58 R C -1.516 174.691 176.300 -0.155 0.000 1.069 58 R CA -0.536 55.476 56.100 -0.147 0.000 1.022 58 R CB 0.379 30.582 30.300 -0.161 0.000 0.976 58 R HN 0.542 nan 8.270 nan 0.000 0.443 59 P HA 0.015 nan 4.420 nan 0.000 0.272 59 P C -0.455 176.620 177.300 -0.375 0.000 1.230 59 P CA -0.191 62.683 63.100 -0.376 0.000 0.788 59 P CB 0.882 32.044 31.700 -0.898 0.000 0.949 60 K N 0.470 120.741 120.400 -0.215 0.000 2.155 60 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 60 K C 1.245 177.812 176.600 -0.056 0.000 1.052 60 K CA 1.059 57.292 56.287 -0.091 0.000 0.948 60 K CB -0.452 32.057 32.500 0.014 0.000 0.728 60 K HN 0.551 nan 8.250 nan 0.000 0.448 61 Y N 1.278 121.603 120.300 0.042 0.000 2.262 61 Y HA 0.107 4.657 4.550 -0.000 0.000 0.402 61 Y C 0.426 176.360 175.900 0.056 0.000 1.320 61 Y CA -0.797 57.330 58.100 0.046 0.000 1.895 61 Y CB -0.502 37.990 38.460 0.054 0.000 1.662 61 Y HN -0.150 nan 8.280 nan 0.000 0.671 62 T N -0.812 114.036 114.554 0.490 0.000 2.879 62 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 62 T C -1.372 173.546 174.700 0.364 0.000 0.993 62 T CA -0.778 61.515 62.100 0.322 0.000 0.975 62 T CB 0.978 69.948 68.868 0.170 0.000 0.981 62 T HN 0.935 nan 8.240 nan 0.000 0.439 63 V N 2.055 122.169 119.914 0.332 0.000 2.680 63 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 63 V C -1.195 175.000 176.094 0.168 0.000 1.052 63 V CA -0.510 61.944 62.300 0.256 0.000 0.908 63 V CB 1.844 33.874 31.823 0.345 0.000 1.001 63 V HN 1.085 nan 8.190 nan 0.000 0.431 64 E N 3.585 123.858 120.200 0.121 0.000 2.356 64 E HA 0.739 5.089 4.350 -0.000 0.000 0.275 64 E C -1.249 175.396 176.600 0.074 0.000 0.904 64 E CA -0.853 55.606 56.400 0.097 0.000 0.757 64 E CB 2.296 32.043 29.700 0.078 0.000 1.232 64 E HN 0.928 nan 8.360 nan 0.000 0.442 65 A N 1.742 124.611 122.820 0.081 0.000 2.287 65 A HA 0.647 4.967 4.320 -0.000 0.000 0.317 65 A C -0.564 177.049 177.584 0.049 0.000 1.220 65 A CA -0.614 51.463 52.037 0.066 0.000 0.835 65 A CB 0.519 19.582 19.000 0.105 0.000 1.180 65 A HN 0.348 nan 8.150 nan 0.000 0.500 66 V N 0.695 120.624 119.914 0.024 0.000 2.709 66 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 66 V C -0.452 175.648 176.094 0.009 0.000 1.062 66 V CA -1.104 61.207 62.300 0.020 0.000 0.901 66 V CB 1.551 33.382 31.823 0.014 0.000 1.003 66 V HN 0.946 nan 8.190 nan 0.000 0.425 67 K N 2.594 123.002 120.400 0.014 0.000 2.258 67 K HA 0.496 4.816 4.320 -0.000 0.000 0.284 67 K C 0.833 177.434 176.600 0.002 0.000 1.051 67 K CA 0.220 56.511 56.287 0.008 0.000 0.923 67 K CB 1.554 34.062 32.500 0.014 0.000 1.046 67 K HN 0.804 nan 8.250 nan 0.000 0.474 68 S N 3.027 118.723 115.700 -0.006 0.000 2.472 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.213 68 S C 0.791 175.390 174.600 -0.001 0.000 1.064 68 S CA 0.811 59.008 58.200 -0.006 0.000 1.144 68 S CB -0.858 62.334 63.200 -0.013 0.000 1.085 68 S HN 0.832 nan 8.310 nan 0.000 0.405 69 S N 2.601 118.300 115.700 -0.002 0.000 2.505 69 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 69 S C -2.338 172.264 174.600 0.003 0.000 1.274 69 S CA -1.234 56.967 58.200 0.001 0.000 1.053 69 S CB 0.783 63.983 63.200 -0.001 0.000 0.919 69 S HN 0.099 nan 8.310 nan 0.000 0.490 70 P HA -0.124 nan 4.420 nan 0.000 0.227 70 P C 1.283 178.587 177.300 0.007 0.000 1.145 70 P CA 1.120 64.224 63.100 0.007 0.000 0.769 70 P CB -0.162 31.543 31.700 0.007 0.000 0.769 71 S N -1.882 113.821 115.700 0.005 0.000 2.414 71 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 71 S C 1.021 175.624 174.600 0.005 0.000 1.022 71 S CA 0.211 58.413 58.200 0.004 0.000 0.958 71 S CB -1.458 61.744 63.200 0.002 0.000 0.797 71 S HN 0.108 nan 8.310 nan 0.000 0.493 72 V N 1.968 121.885 119.914 0.005 0.000 2.614 72 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 72 V C 1.551 177.652 176.094 0.010 0.000 1.049 72 V CA -0.455 61.849 62.300 0.006 0.000 1.038 72 V CB 0.959 32.785 31.823 0.005 0.000 0.980 72 V HN 0.392 nan 8.190 nan 0.000 0.481 73 E N 4.008 124.215 120.200 0.012 0.000 2.021 73 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 73 E C 1.019 177.632 176.600 0.022 0.000 0.980 73 E CA 1.451 57.860 56.400 0.015 0.000 0.803 73 E CB -0.975 28.733 29.700 0.013 0.000 0.766 73 E HN 0.911 nan 8.360 nan 0.000 0.449 74 T N -0.236 114.334 114.554 0.027 0.000 2.889 74 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 74 T C 0.384 175.109 174.700 0.042 0.000 0.995 74 T CA -0.304 61.821 62.100 0.041 0.000 1.092 74 T CB 1.481 70.380 68.868 0.052 0.000 0.954 74 T HN 0.428 nan 8.240 nan 0.000 0.506 75 A N 2.710 125.561 122.820 0.052 0.000 2.507 75 A HA 0.375 4.695 4.320 -0.000 0.000 0.235 75 A C 1.034 178.638 177.584 0.033 0.000 1.070 75 A CA -0.013 52.050 52.037 0.042 0.000 0.768 75 A CB -0.044 18.991 19.000 0.058 0.000 1.011 75 A HN 1.033 nan 8.150 nan 0.000 0.502 76 D N -0.406 119.991 120.400 -0.004 0.000 2.563 76 D HA 0.212 4.852 4.640 -0.000 0.000 0.256 76 D C -0.793 175.448 176.300 -0.099 0.000 1.400 76 D CA 0.098 54.071 54.000 -0.044 0.000 0.800 76 D CB -0.328 40.452 40.800 -0.034 0.000 1.145 76 D HN 0.190 nan 8.370 nan 0.000 0.501 77 V N 1.712 121.575 119.914 -0.085 0.000 2.569 77 V HA 0.287 4.407 4.120 -0.000 0.000 0.301 77 V C -0.691 175.340 176.094 -0.105 0.000 1.044 77 V CA -0.848 61.384 62.300 -0.114 0.000 0.874 77 V CB 2.355 34.132 31.823 -0.077 0.000 1.002 77 V HN 0.096 nan 8.190 nan 0.000 0.424 78 L N 5.097 126.220 121.223 -0.167 0.000 2.326 78 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 78 L C 0.108 176.921 176.870 -0.096 0.000 1.092 78 L CA -0.124 54.641 54.840 -0.126 0.000 0.810 78 L CB 1.579 43.512 42.059 -0.210 0.000 1.153 78 L HN 0.426 nan 8.230 nan 0.000 0.439 79 V N 4.501 124.401 119.914 -0.024 0.000 2.235 79 V HA 0.222 4.342 4.120 -0.000 0.000 0.266 79 V C 0.171 176.295 176.094 0.049 0.000 1.055 79 V CA -0.591 61.712 62.300 0.006 0.000 0.844 79 V CB 1.419 33.258 31.823 0.027 0.000 1.097 79 V HN 0.446 nan 8.190 nan 0.000 0.453 80 V N 3.743 123.685 119.914 0.048 0.000 2.408 80 V HA 0.258 4.378 4.120 -0.000 0.000 0.267 80 V C 1.046 177.194 176.094 0.091 0.000 1.047 80 V CA -0.309 62.031 62.300 0.067 0.000 0.937 80 V CB 0.233 32.093 31.823 0.061 0.000 0.999 80 V HN 1.043 nan 8.190 nan 0.000 0.472 81 N N 3.919 122.681 118.700 0.104 0.000 2.707 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 81 N C 0.680 176.240 175.510 0.084 0.000 0.998 81 N CA 0.377 53.482 53.050 0.093 0.000 0.751 81 N CB -0.627 37.906 38.487 0.076 0.000 0.920 81 N HN 1.386 nan 8.380 nan 0.000 0.539 82 G N 0.828 109.683 108.800 0.091 0.000 2.502 82 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 82 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 82 G C -0.688 174.307 174.900 0.157 0.000 1.021 82 G CA 0.571 45.725 45.100 0.090 0.000 1.333 82 G HN 0.867 nan 8.290 nan 0.000 0.508 83 H N 0.299 119.376 119.070 0.011 0.000 3.179 83 H HA 0.194 4.749 4.556 -0.000 0.000 0.301 83 H C -0.160 175.171 175.328 0.005 0.000 1.382 83 H CA -0.970 55.082 56.048 0.006 0.000 1.605 83 H CB 0.775 30.539 29.762 0.003 0.000 2.343 83 H HN 0.509 nan 8.280 nan 0.000 0.372 84 R N 5.324 125.790 120.500 -0.057 0.000 2.248 84 R HA 0.371 4.711 4.340 -0.000 0.000 0.328 84 R C -0.212 175.893 176.300 -0.325 0.000 1.067 84 R CA -0.127 55.882 56.100 -0.153 0.000 0.924 84 R CB 0.711 30.980 30.300 -0.051 0.000 1.013 84 R HN 0.299 nan 8.270 nan 0.000 0.454 85 I N 3.152 123.530 120.570 -0.320 0.000 2.441 85 I HA 0.280 4.450 4.170 -0.000 0.000 0.295 85 I C 0.139 176.103 176.117 -0.256 0.000 0.994 85 I CA -0.855 60.249 61.300 -0.327 0.000 1.144 85 I CB 1.883 39.663 38.000 -0.368 0.000 1.314 85 I HN 0.317 nan 8.210 nan 0.000 0.445 86 K N 4.131 124.405 120.400 -0.211 0.000 2.143 86 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 86 K C -1.115 175.328 176.600 -0.261 0.000 1.001 86 K CA -0.567 55.610 56.287 -0.185 0.000 0.915 86 K CB 1.553 33.992 32.500 -0.102 0.000 1.047 86 K HN 0.563 nan 8.250 nan 0.000 0.458 87 C N 3.426 122.564 119.300 -0.270 0.000 2.176 87 C HA 0.255 4.715 4.460 -0.000 0.000 0.329 87 C C 0.440 175.330 174.990 -0.168 0.000 1.113 87 C CA -0.977 57.835 59.018 -0.344 0.000 1.562 87 C CB -0.769 26.727 27.740 -0.406 0.000 2.040 87 C HN 0.448 nan 8.230 nan 0.000 0.460 88 V N 3.529 123.366 119.914 -0.129 0.000 2.686 88 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 88 V C 0.333 176.410 176.094 -0.028 0.000 1.057 88 V CA -0.397 61.855 62.300 -0.080 0.000 1.012 88 V CB 1.388 33.148 31.823 -0.104 0.000 1.006 88 V HN 0.691 nan 8.190 nan 0.000 0.477 89 K N 3.398 123.784 120.400 -0.024 0.000 2.298 89 K HA 0.525 4.845 4.320 -0.000 0.000 0.280 89 K C 0.073 176.684 176.600 0.018 0.000 1.032 89 K CA 0.117 56.414 56.287 0.017 0.000 0.958 89 K CB 0.818 33.322 32.500 0.007 0.000 0.978 89 K HN 0.858 nan 8.250 nan 0.000 0.472 90 A N 4.523 127.385 122.820 0.070 0.000 2.511 90 A HA 0.151 4.471 4.320 -0.000 0.000 0.242 90 A C -0.543 177.078 177.584 0.061 0.000 1.069 90 A CA 0.038 52.130 52.037 0.092 0.000 0.763 90 A CB 0.052 19.129 19.000 0.130 0.000 1.001 90 A HN 0.686 nan 8.150 nan 0.000 0.498 91 Q N 1.229 121.069 119.800 0.066 0.000 2.342 91 Q HA 0.337 4.677 4.340 -0.000 0.000 0.267 91 Q C 0.593 176.653 176.000 0.100 0.000 1.038 91 Q CA -0.833 54.990 55.803 0.033 0.000 0.832 91 Q CB 1.590 30.299 28.738 -0.049 0.000 1.323 91 Q HN 0.801 nan 8.270 nan 0.000 0.448 92 R N 0.695 121.242 120.500 0.079 0.000 2.148 92 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 92 R C 0.514 176.875 176.300 0.102 0.000 1.103 92 R CA 0.603 56.779 56.100 0.127 0.000 0.983 92 R CB 0.227 30.573 30.300 0.076 0.000 0.874 92 R HN 0.549 nan 8.270 nan 0.000 0.451 93 N N 0.190 118.867 118.700 -0.038 0.000 2.296 93 N HA 0.128 4.868 4.740 -0.000 0.000 0.294 93 N C -2.424 172.904 175.510 -0.304 0.000 1.033 93 N CA -1.828 51.107 53.050 -0.191 0.000 0.839 93 N CB 2.701 41.110 38.487 -0.129 0.000 1.395 93 N HN -0.311 nan 8.380 nan 0.000 0.479 94 P HA -0.066 nan 4.420 nan 0.000 0.215 94 P C 0.869 177.952 177.300 -0.362 0.000 1.153 94 P CA 1.332 64.071 63.100 -0.602 0.000 0.853 94 P CB 0.139 31.183 31.700 -1.094 0.000 0.788 95 A N -0.587 122.059 122.820 -0.291 0.000 2.259 95 A HA -0.156 4.164 4.320 -0.000 0.000 0.212 95 A C 1.495 178.989 177.584 -0.150 0.000 1.178 95 A CA 1.492 53.428 52.037 -0.169 0.000 0.734 95 A CB -1.051 17.871 19.000 -0.131 0.000 0.774 95 A HN 0.111 nan 8.150 nan 0.000 0.481 96 D N -0.727 119.565 120.400 -0.179 0.000 2.367 96 D HA 0.165 4.805 4.640 -0.000 0.000 0.207 96 D C 0.412 176.579 176.300 -0.222 0.000 1.034 96 D CA 0.077 53.982 54.000 -0.159 0.000 0.861 96 D CB 0.082 40.809 40.800 -0.122 0.000 0.943 96 D HN 0.384 nan 8.370 nan 0.000 0.515 97 L N 2.537 123.558 121.223 -0.338 0.000 2.426 97 L HA 0.128 4.467 4.340 -0.000 0.000 0.271 97 L C -1.534 174.994 176.870 -0.570 0.000 1.169 97 L CA -1.152 53.331 54.840 -0.595 0.000 0.836 97 L CB 0.552 41.980 42.059 -1.052 0.000 1.112 97 L HN -0.184 nan 8.230 nan 0.000 0.465 98 P HA -0.021 nan 4.420 nan 0.000 0.226 98 P C 0.510 177.754 177.300 -0.092 0.000 1.758 98 P CA 0.045 62.998 63.100 -0.245 0.000 0.896 98 P CB -0.157 31.439 31.700 -0.173 0.000 1.784 99 W N 1.021 122.334 121.300 0.022 0.000 2.329 99 W HA -0.134 4.525 4.660 -0.000 0.000 0.324 99 W C 2.616 179.142 176.519 0.011 0.000 1.222 99 W CA 0.862 58.221 57.345 0.024 0.000 1.270 99 W CB -1.317 28.169 29.460 0.043 0.000 1.167 99 W HN 0.127 nan 8.180 nan 0.000 0.467 100 G N 0.591 109.553 108.800 0.270 0.000 2.476 100 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 100 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 100 G C 1.564 176.526 174.900 0.104 0.000 1.164 100 G CA 1.438 46.625 45.100 0.145 0.000 0.768 100 G HN 0.015 nan 8.290 nan 0.000 0.560 101 K N 0.632 121.081 120.400 0.081 0.000 1.973 101 K HA 0.018 4.338 4.320 -0.000 0.000 0.212 101 K C 2.667 179.310 176.600 0.071 0.000 1.047 101 K CA 1.156 57.474 56.287 0.052 0.000 0.937 101 K CB -0.830 31.681 32.500 0.020 0.000 0.721 101 K HN 0.363 nan 8.250 nan 0.000 0.440 102 L N -0.291 120.993 121.223 0.102 0.000 2.103 102 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 102 L C 1.306 178.243 176.870 0.112 0.000 1.080 102 L CA 1.611 56.523 54.840 0.121 0.000 0.764 102 L CB -0.615 41.574 42.059 0.216 0.000 0.890 102 L HN 0.704 nan 8.230 nan 0.000 0.435 103 G N -0.515 108.359 108.800 0.123 0.000 2.288 103 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.205 103 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.205 103 G C -0.357 174.592 174.900 0.081 0.000 1.071 103 G CA -0.214 44.938 45.100 0.086 0.000 0.788 103 G HN 0.069 nan 8.290 nan 0.000 0.491 104 V N 0.552 120.526 119.914 0.101 0.000 2.398 104 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 104 V C 0.618 176.677 176.094 -0.058 0.000 1.026 104 V CA -0.280 62.024 62.300 0.006 0.000 0.868 104 V CB 1.676 33.455 31.823 -0.074 0.000 0.982 104 V HN 0.308 nan 8.190 nan 0.000 0.443 105 D N 2.270 122.627 120.400 -0.072 0.000 2.394 105 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 105 D C -0.353 175.685 176.300 -0.436 0.000 0.990 105 D CA 1.108 54.984 54.000 -0.207 0.000 0.902 105 D CB 0.627 41.332 40.800 -0.159 0.000 1.038 105 D HN 0.543 nan 8.370 nan 0.000 0.499 106 Y N 1.027 121.221 120.300 -0.177 0.000 2.345 106 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 106 Y C -0.065 175.630 175.900 -0.342 0.000 0.959 106 Y CA -0.731 57.247 58.100 -0.203 0.000 1.204 106 Y CB 1.865 40.236 38.460 -0.148 0.000 1.135 106 Y HN -0.375 nan 8.280 nan 0.000 0.477 107 V N 5.568 125.293 119.914 -0.315 0.000 2.439 107 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 107 V C 0.100 176.011 176.094 -0.305 0.000 1.039 107 V CA -0.739 61.238 62.300 -0.539 0.000 0.913 107 V CB 1.409 32.720 31.823 -0.852 0.000 0.983 107 V HN 0.615 nan 8.190 nan 0.000 0.460 108 I N 3.991 124.423 120.570 -0.229 0.000 2.306 108 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 108 I C 0.104 176.200 176.117 -0.036 0.000 1.036 108 I CA -0.440 60.808 61.300 -0.085 0.000 1.221 108 I CB 1.283 39.270 38.000 -0.023 0.000 1.385 108 I HN 0.577 nan 8.210 nan 0.000 0.472 109 E N 5.461 125.660 120.200 -0.002 0.000 1.996 109 E HA 0.144 4.493 4.350 -0.000 0.000 0.280 109 E C 0.066 176.769 176.600 0.171 0.000 1.092 109 E CA -0.214 56.264 56.400 0.129 0.000 0.862 109 E CB 0.459 30.285 29.700 0.210 0.000 1.066 109 E HN 0.540 nan 8.360 nan 0.000 0.396 110 S N 1.262 117.074 115.700 0.186 0.000 2.902 110 S HA 0.045 4.515 4.470 -0.000 0.000 0.250 110 S C 0.939 175.622 174.600 0.138 0.000 1.046 110 S CA 0.021 58.317 58.200 0.160 0.000 1.069 110 S CB -0.117 63.181 63.200 0.164 0.000 0.967 110 S HN 0.427 nan 8.310 nan 0.000 0.530 111 T N -2.502 112.125 114.554 0.122 0.000 3.051 111 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 111 T C 1.825 176.490 174.700 -0.059 0.000 1.085 111 T CA 0.958 63.080 62.100 0.037 0.000 1.109 111 T CB -0.404 68.451 68.868 -0.021 0.000 0.921 111 T HN 1.329 nan 8.240 nan 0.000 0.488 112 G N 1.323 110.093 108.800 -0.051 0.000 2.205 112 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 112 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 112 G C 0.715 175.518 174.900 -0.162 0.000 0.980 112 G CA 0.435 45.498 45.100 -0.063 0.000 0.632 112 G HN 0.560 nan 8.290 nan 0.000 0.533 113 L N -0.862 120.108 121.223 -0.423 0.000 2.509 113 L HA 0.379 4.719 4.340 -0.000 0.000 0.222 113 L C 0.718 177.271 176.870 -0.528 0.000 1.123 113 L CA 0.354 54.818 54.840 -0.627 0.000 0.856 113 L CB 0.049 41.473 42.059 -1.058 0.000 0.985 113 L HN 0.189 nan 8.230 nan 0.000 0.456 114 F N -1.245 118.765 119.950 0.100 0.000 2.597 114 F HA 0.189 4.716 4.527 -0.000 0.000 0.336 114 F C 1.594 177.456 175.800 0.102 0.000 1.432 114 F CA -0.885 57.175 58.000 0.100 0.000 1.120 114 F CB -0.704 38.374 39.000 0.131 0.000 1.253 114 F HN -0.132 nan 8.300 nan 0.000 0.546 115 T N -4.283 110.382 114.554 0.185 0.000 3.072 115 T HA -0.084 4.265 4.350 -0.000 0.000 0.266 115 T C 0.445 175.227 174.700 0.136 0.000 1.127 115 T CA 0.305 62.489 62.100 0.140 0.000 1.107 115 T CB -0.130 68.787 68.868 0.081 0.000 0.910 115 T HN 0.153 nan 8.240 nan 0.000 0.513 116 D N 1.319 121.810 120.400 0.151 0.000 2.350 116 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 116 D C 1.152 177.523 176.300 0.120 0.000 1.119 116 D CA -0.384 53.687 54.000 0.118 0.000 0.886 116 D CB 1.265 42.129 40.800 0.106 0.000 1.195 116 D HN 0.133 nan 8.370 nan 0.000 0.437 117 K N 3.110 123.568 120.400 0.096 0.000 2.063 117 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 117 K C 1.665 178.315 176.600 0.083 0.000 1.048 117 K CA 1.152 57.496 56.287 0.095 0.000 0.928 117 K CB -0.036 32.514 32.500 0.082 0.000 0.713 117 K HN 0.531 nan 8.250 nan 0.000 0.442 118 L N 0.666 121.927 121.223 0.064 0.000 2.072 118 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 118 L C 2.566 179.447 176.870 0.019 0.000 1.079 118 L CA 0.911 55.775 54.840 0.039 0.000 0.752 118 L CB -0.318 41.761 42.059 0.033 0.000 0.906 118 L HN 0.043 nan 8.230 nan 0.000 0.436 119 K N 0.315 120.738 120.400 0.038 0.000 2.148 119 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 119 K C 2.053 178.600 176.600 -0.088 0.000 1.050 119 K CA 1.373 57.658 56.287 -0.005 0.000 0.942 119 K CB -0.212 32.360 32.500 0.120 0.000 0.724 119 K HN 0.278 nan 8.250 nan 0.000 0.446 120 A N 1.044 123.891 122.820 0.045 0.000 2.123 120 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 120 A C 1.757 179.410 177.584 0.115 0.000 1.152 120 A CA 0.601 52.714 52.037 0.126 0.000 0.728 120 A CB -0.098 19.058 19.000 0.259 0.000 0.814 120 A HN 0.247 nan 8.150 nan 0.000 0.464 121 E N -0.124 120.107 120.200 0.052 0.000 2.265 121 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 121 E C 1.968 178.570 176.600 0.004 0.000 0.996 121 E CA 0.666 57.097 56.400 0.052 0.000 0.832 121 E CB -0.258 29.460 29.700 0.030 0.000 0.756 121 E HN 0.636 nan 8.360 nan 0.000 0.491 122 G N 1.036 109.772 108.800 -0.107 0.000 2.462 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 122 G C 1.262 176.092 174.900 -0.117 0.000 1.121 122 G CA 0.642 45.640 45.100 -0.169 0.000 0.758 122 G HN 0.336 nan 8.290 nan 0.000 0.559 123 H N 0.476 119.599 119.070 0.087 0.000 2.357 123 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 123 H C 2.700 178.153 175.328 0.208 0.000 1.082 123 H CA 1.163 57.362 56.048 0.252 0.000 1.342 123 H CB -0.110 29.783 29.762 0.218 0.000 1.389 123 H HN 0.381 nan 8.280 nan 0.000 0.511 124 I N 0.722 121.421 120.570 0.215 0.000 2.226 124 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 124 I C 2.198 178.368 176.117 0.088 0.000 1.100 124 I CA 1.081 62.454 61.300 0.123 0.000 1.374 124 I CB -0.159 37.884 38.000 0.072 0.000 1.057 124 I HN -0.024 nan 8.210 nan 0.000 0.413 125 K N 1.212 121.644 120.400 0.054 0.000 2.362 125 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 125 K C 1.712 178.329 176.600 0.028 0.000 1.046 125 K CA 0.797 57.095 56.287 0.019 0.000 0.952 125 K CB -0.662 31.828 32.500 -0.017 0.000 0.753 125 K HN 0.387 nan 8.250 nan 0.000 0.466 126 G N -1.568 107.280 108.800 0.080 0.000 3.042 126 G HA2 0.261 4.221 3.960 -0.000 0.000 0.212 126 G HA3 0.261 4.221 3.960 -0.000 0.000 0.212 126 G C 0.673 175.658 174.900 0.141 0.000 1.166 126 G CA 0.250 45.394 45.100 0.072 0.000 0.767 126 G HN 0.344 nan 8.290 nan 0.000 0.546 127 G N -1.629 107.264 108.800 0.154 0.000 2.148 127 G HA2 0.262 4.222 3.960 -0.000 0.000 0.157 127 G HA3 0.262 4.222 3.960 -0.000 0.000 0.157 127 G C 0.165 175.158 174.900 0.156 0.000 1.012 127 G CA -0.031 45.153 45.100 0.140 0.000 0.677 127 G HN 1.205 nan 8.290 nan 0.000 0.506 128 A N -0.212 122.704 122.820 0.160 0.000 2.324 128 A HA 0.860 5.180 4.320 -0.000 0.000 0.330 128 A C 0.958 178.529 177.584 -0.021 0.000 1.165 128 A CA 0.516 52.577 52.037 0.040 0.000 0.813 128 A CB 1.390 20.373 19.000 -0.028 0.000 1.197 128 A HN 0.304 nan 8.150 nan 0.000 0.484 129 K N 0.840 121.162 120.400 -0.130 0.000 1.974 129 K HA 0.003 4.323 4.320 -0.000 0.000 0.211 129 K C 0.107 176.644 176.600 -0.105 0.000 1.039 129 K CA 1.072 57.275 56.287 -0.140 0.000 0.947 129 K CB -0.110 32.210 32.500 -0.300 0.000 0.735 129 K HN 0.607 nan 8.250 nan 0.000 0.441 130 K N 0.689 120.904 120.400 -0.308 0.000 2.281 130 K HA 0.405 4.725 4.320 -0.000 0.000 0.242 130 K C -1.101 175.450 176.600 -0.081 0.000 0.971 130 K CA -0.784 55.418 56.287 -0.142 0.000 0.834 130 K CB 2.472 34.882 32.500 -0.151 0.000 1.181 130 K HN -0.045 nan 8.250 nan 0.000 0.435 131 V N 1.394 121.317 119.914 0.015 0.000 2.638 131 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 131 V C -0.829 175.279 176.094 0.023 0.000 1.052 131 V CA -0.962 61.334 62.300 -0.007 0.000 0.885 131 V CB 2.251 34.108 31.823 0.056 0.000 0.999 131 V HN 0.433 nan 8.190 nan 0.000 0.424 132 V N 6.123 126.033 119.914 -0.006 0.000 2.350 132 V HA 0.475 4.595 4.120 -0.000 0.000 0.285 132 V C -0.084 176.028 176.094 0.031 0.000 1.014 132 V CA -0.383 61.918 62.300 0.000 0.000 0.831 132 V CB 1.588 33.390 31.823 -0.035 0.000 1.000 132 V HN 0.685 nan 8.190 nan 0.000 0.433 133 I N 4.307 124.917 120.570 0.067 0.000 2.352 133 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 133 I C 1.146 177.344 176.117 0.134 0.000 1.036 133 I CA 0.079 61.446 61.300 0.112 0.000 1.336 133 I CB 1.601 39.677 38.000 0.126 0.000 1.407 133 I HN 0.722 nan 8.210 nan 0.000 0.497 134 S N 5.412 121.215 115.700 0.171 0.000 3.544 134 S HA 0.596 5.066 4.470 -0.000 0.000 0.227 134 S C 0.110 174.851 174.600 0.236 0.000 1.387 134 S CA -0.292 58.086 58.200 0.297 0.000 1.182 134 S CB -0.406 62.969 63.200 0.292 0.000 1.243 134 S HN 0.795 nan 8.310 nan 0.000 0.467 135 A N 0.750 123.686 122.820 0.194 0.000 2.549 135 A HA 0.587 4.906 4.320 -0.000 0.000 0.297 135 A C -3.438 174.198 177.584 0.087 0.000 0.983 135 A CA -1.331 50.759 52.037 0.089 0.000 0.654 135 A CB -0.149 18.875 19.000 0.041 0.000 1.319 135 A HN 0.253 nan 8.150 nan 0.000 0.428 136 P HA 0.345 nan 4.420 nan 0.000 0.261 136 P C -0.137 177.193 177.300 0.049 0.000 1.203 136 P CA 0.884 64.010 63.100 0.044 0.000 0.767 136 P CB 0.692 32.404 31.700 0.021 0.000 0.785 137 A N 3.606 126.459 122.820 0.056 0.000 2.327 137 A HA 0.570 4.890 4.320 -0.000 0.000 0.283 137 A C 0.587 178.203 177.584 0.054 0.000 1.127 137 A CA -0.140 51.937 52.037 0.066 0.000 0.810 137 A CB 0.319 19.365 19.000 0.076 0.000 1.066 137 A HN 0.526 nan 8.150 nan 0.000 0.492 138 S N 0.661 116.397 115.700 0.060 0.000 2.745 138 S HA 0.714 5.183 4.470 -0.000 0.000 0.292 138 S C 0.829 175.463 174.600 0.056 0.000 1.133 138 S CA 0.123 58.353 58.200 0.050 0.000 0.998 138 S CB 1.154 64.382 63.200 0.047 0.000 1.087 138 S HN 2.568 nan 8.310 nan 0.000 0.551 139 G N -0.538 108.291 108.800 0.047 0.000 2.136 139 G HA2 0.224 4.184 3.960 -0.000 0.000 0.242 139 G HA3 0.224 4.184 3.960 -0.000 0.000 0.242 139 G C 1.068 175.998 174.900 0.050 0.000 0.989 139 G CA 0.291 45.420 45.100 0.049 0.000 0.682 139 G HN 2.383 nan 8.290 nan 0.000 0.522 140 G N -1.076 107.751 108.800 0.045 0.000 2.351 140 G HA2 0.257 4.217 3.960 -0.000 0.000 0.297 140 G HA3 0.257 4.217 3.960 -0.000 0.000 0.297 140 G C 0.707 175.640 174.900 0.055 0.000 1.054 140 G CA 1.047 46.175 45.100 0.045 0.000 1.123 140 G HN 2.211 nan 8.290 nan 0.000 0.512 141 A N -0.247 122.604 122.820 0.051 0.000 2.257 141 A HA 0.866 5.186 4.320 -0.000 0.000 0.290 141 A C 0.689 178.279 177.584 0.010 0.000 1.201 141 A CA 0.019 52.090 52.037 0.057 0.000 0.863 141 A CB 0.606 19.646 19.000 0.066 0.000 1.256 141 A HN 0.905 nan 8.150 nan 0.000 0.506 142 K N 0.678 121.058 120.400 -0.033 0.000 2.284 142 K HA 0.353 4.673 4.320 -0.000 0.000 0.287 142 K C -0.785 175.751 176.600 -0.107 0.000 1.081 142 K CA 0.298 56.488 56.287 -0.161 0.000 0.910 142 K CB -0.120 32.114 32.500 -0.442 0.000 1.088 142 K HN 0.493 nan 8.250 nan 0.000 0.478 143 T N 6.201 120.704 114.554 -0.085 0.000 2.723 143 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 143 T C 0.040 174.687 174.700 -0.089 0.000 0.925 143 T CA -0.273 61.791 62.100 -0.061 0.000 1.030 143 T CB -0.148 68.699 68.868 -0.034 0.000 0.905 143 T HN 0.442 nan 8.240 nan 0.000 0.502 144 I N 3.224 123.733 120.570 -0.101 0.000 2.436 144 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 144 I C -0.514 175.514 176.117 -0.147 0.000 1.010 144 I CA -1.123 60.094 61.300 -0.139 0.000 1.098 144 I CB 2.190 40.095 38.000 -0.159 0.000 1.266 144 I HN 0.235 nan 8.210 nan 0.000 0.434 145 V N 6.753 126.569 119.914 -0.164 0.000 2.275 145 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 145 V C 0.457 176.424 176.094 -0.211 0.000 1.028 145 V CA -0.716 61.488 62.300 -0.161 0.000 0.810 145 V CB 1.132 32.879 31.823 -0.127 0.000 1.043 145 V HN 0.640 nan 8.190 nan 0.000 0.453 146 M N 3.400 122.863 119.600 -0.228 0.000 2.274 146 M HA 0.100 4.580 4.480 -0.000 0.000 0.377 146 M C 1.471 177.644 176.300 -0.212 0.000 1.428 146 M CA 1.604 56.753 55.300 -0.251 0.000 0.907 146 M CB -0.912 31.549 32.600 -0.232 0.000 1.974 146 M HN 1.009 nan 8.290 nan 0.000 0.479 147 G N 2.632 111.300 108.800 -0.221 0.000 2.194 147 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 147 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 147 G C 0.472 175.193 174.900 -0.297 0.000 0.987 147 G CA 0.171 45.160 45.100 -0.185 0.000 0.635 147 G HN 0.552 nan 8.290 nan 0.000 0.520 148 V N 0.272 119.980 119.914 -0.344 0.000 3.090 148 V HA 0.266 4.386 4.120 -0.000 0.000 0.237 148 V C 1.242 177.130 176.094 -0.342 0.000 1.209 148 V CA 1.626 63.632 62.300 -0.491 0.000 1.209 148 V CB 0.530 32.150 31.823 -0.340 0.000 0.971 148 V HN 0.760 nan 8.190 nan 0.000 0.477 149 N N 0.152 118.627 118.700 -0.376 0.000 2.330 149 N HA -0.049 4.691 4.740 -0.000 0.000 0.249 149 N C 1.314 176.436 175.510 -0.648 0.000 1.413 149 N CA 0.257 52.930 53.050 -0.628 0.000 0.817 149 N CB -0.311 37.972 38.487 -0.340 0.000 1.362 149 N HN 0.411 nan 8.380 nan 0.000 0.499 150 Q N 1.567 121.071 119.800 -0.493 0.000 2.234 150 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 150 Q C 1.167 177.066 176.000 -0.169 0.000 0.980 150 Q CA 2.149 57.694 55.803 -0.429 0.000 0.869 150 Q CB -1.164 27.108 28.738 -0.776 0.000 0.912 150 Q HN 0.756 nan 8.270 nan 0.000 0.436 151 H N 0.772 119.870 119.070 0.046 0.000 2.422 151 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 151 H C 1.198 176.658 175.328 0.220 0.000 1.098 151 H CA 1.530 57.707 56.048 0.214 0.000 1.315 151 H CB -0.608 29.227 29.762 0.122 0.000 1.382 151 H HN 0.442 nan 8.280 nan 0.000 0.523 152 E N 0.076 120.331 120.200 0.093 0.000 2.510 152 E HA -0.142 4.208 4.350 -0.000 0.000 0.202 152 E C -0.290 176.492 176.600 0.303 0.000 1.072 152 E CA 0.046 56.578 56.400 0.219 0.000 0.883 152 E CB -0.189 29.552 29.700 0.068 0.000 0.818 152 E HN 0.498 nan 8.360 nan 0.000 0.548 153 Y N 1.433 121.857 120.300 0.208 0.000 2.597 153 Y HA 0.021 4.571 4.550 -0.000 0.000 0.336 153 Y C -0.119 175.951 175.900 0.282 0.000 1.216 153 Y CA -0.617 57.665 58.100 0.303 0.000 1.463 153 Y CB 0.967 39.604 38.460 0.295 0.000 1.303 153 Y HN -0.301 nan 8.280 nan 0.000 0.576 154 S N 7.861 123.379 115.700 -0.302 0.000 2.667 154 S HA 0.403 4.873 4.470 -0.000 0.000 0.304 154 S C -2.049 171.994 174.600 -0.929 0.000 1.135 154 S CA -1.644 56.163 58.200 -0.656 0.000 1.125 154 S CB 1.030 63.812 63.200 -0.698 0.000 0.996 154 S HN 0.581 nan 8.310 nan 0.000 0.474 155 P HA -0.061 nan 4.420 nan 0.000 0.222 155 P C 0.925 178.003 177.300 -0.370 0.000 1.142 155 P CA 1.100 63.853 63.100 -0.578 0.000 0.788 155 P CB 0.229 31.737 31.700 -0.320 0.000 0.767 156 A N -1.800 120.836 122.820 -0.306 0.000 1.920 156 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 156 A C 2.192 179.775 177.584 -0.002 0.000 1.229 156 A CA 1.170 53.139 52.037 -0.113 0.000 0.671 156 A CB -0.763 18.178 19.000 -0.098 0.000 0.886 156 A HN 0.061 nan 8.150 nan 0.000 0.461 157 S N -0.130 115.454 115.700 -0.193 0.000 2.341 157 S HA 0.006 4.476 4.470 -0.000 0.000 0.216 157 S C 0.420 175.068 174.600 0.081 0.000 1.034 157 S CA 0.263 58.386 58.200 -0.129 0.000 0.964 157 S CB -0.545 62.418 63.200 -0.395 0.000 0.882 157 S HN 0.718 nan 8.310 nan 0.000 0.469 158 H N 0.829 119.940 119.070 0.068 0.000 3.017 158 H HA 0.211 4.766 4.556 -0.000 0.000 0.276 158 H C 0.243 175.621 175.328 0.083 0.000 1.062 158 H CA -0.024 56.119 56.048 0.158 0.000 1.486 158 H CB 0.319 30.239 29.762 0.263 0.000 1.507 158 H HN 0.360 nan 8.280 nan 0.000 0.508 159 H N 1.307 120.534 119.070 0.262 0.000 3.241 159 H HA 0.222 4.778 4.556 -0.000 0.000 0.260 159 H C -0.325 175.085 175.328 0.136 0.000 1.084 159 H CA 0.040 56.193 56.048 0.175 0.000 1.203 159 H CB 1.146 30.968 29.762 0.099 0.000 1.524 159 H HN 0.301 nan 8.280 nan 0.000 0.521 160 V N 2.287 122.346 119.914 0.241 0.000 2.380 160 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 160 V C -0.615 175.548 176.094 0.116 0.000 1.011 160 V CA -0.727 61.670 62.300 0.161 0.000 0.826 160 V CB 1.430 33.346 31.823 0.155 0.000 1.040 160 V HN -0.037 nan 8.190 nan 0.000 0.441 161 V N 2.847 122.803 119.914 0.069 0.000 2.539 161 V HA 0.642 4.762 4.120 -0.000 0.000 0.292 161 V C 0.444 176.542 176.094 0.005 0.000 1.045 161 V CA -0.344 61.959 62.300 0.006 0.000 0.945 161 V CB 1.941 33.720 31.823 -0.073 0.000 0.993 161 V HN 0.764 nan 8.190 nan 0.000 0.464 162 S N 2.498 118.195 115.700 -0.006 0.000 2.478 162 S HA 0.291 4.761 4.470 -0.000 0.000 0.312 162 S C 0.404 175.003 174.600 -0.002 0.000 1.094 162 S CA -0.707 57.506 58.200 0.021 0.000 1.081 162 S CB 0.729 63.950 63.200 0.036 0.000 1.007 162 S HN 0.846 nan 8.310 nan 0.000 0.475 163 N N 3.443 122.156 118.700 0.022 0.000 2.362 163 N HA 0.284 5.024 4.740 -0.000 0.000 0.211 163 N C 0.751 176.323 175.510 0.103 0.000 1.170 163 N CA 0.378 53.410 53.050 -0.029 0.000 0.828 163 N CB -0.322 38.060 38.487 -0.175 0.000 1.034 163 N HN 0.942 nan 8.380 nan 0.000 0.475 164 A N 0.164 123.055 122.820 0.119 0.000 6.082 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.269 164 A C 0.198 177.928 177.584 0.243 0.000 2.078 164 A CA 0.734 52.851 52.037 0.132 0.000 0.711 164 A CB -1.776 17.269 19.000 0.074 0.000 1.114 164 A HN 0.596 nan 8.150 nan 0.000 0.371 165 S N -1.779 114.007 115.700 0.142 0.000 2.689 165 S HA 0.552 5.021 4.470 -0.000 0.000 0.306 165 S C 1.352 175.977 174.600 0.043 0.000 1.104 165 S CA 0.095 58.297 58.200 0.004 0.000 0.973 165 S CB 1.017 64.194 63.200 -0.038 0.000 1.121 165 S HN 2.286 nan 8.310 nan 0.000 0.523 166 C N 0.299 119.541 119.300 -0.097 0.000 2.413 166 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 166 C C 2.594 177.585 174.990 0.002 0.000 1.236 166 C CA 1.333 60.420 59.018 0.115 0.000 1.735 166 C CB -2.353 25.537 27.740 0.250 0.000 2.031 166 C HN 0.922 nan 8.230 nan 0.000 0.474 167 T N 1.238 115.813 114.554 0.035 0.000 2.788 167 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 167 T C 1.835 176.420 174.700 -0.193 0.000 1.044 167 T CA 2.255 64.272 62.100 -0.138 0.000 1.139 167 T CB -0.663 68.240 68.868 0.059 0.000 0.867 167 T HN 0.708 nan 8.240 nan 0.000 0.454 168 T N 2.425 116.931 114.554 -0.079 0.000 2.708 168 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 168 T C 1.846 176.499 174.700 -0.078 0.000 1.037 168 T CA 0.855 62.919 62.100 -0.061 0.000 1.146 168 T CB -0.391 68.470 68.868 -0.012 0.000 0.865 168 T HN 0.449 nan 8.240 nan 0.000 0.435 169 N N 0.179 118.856 118.700 -0.038 0.000 2.585 169 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 169 N C 1.838 177.264 175.510 -0.140 0.000 1.102 169 N CA 0.550 53.572 53.050 -0.048 0.000 0.920 169 N CB -0.120 38.401 38.487 0.057 0.000 0.963 169 N HN 0.407 nan 8.380 nan 0.000 0.447 170 C N -0.475 118.659 119.300 -0.276 0.000 2.487 170 C HA 0.197 4.656 4.460 -0.000 0.000 0.311 170 C C 2.425 177.286 174.990 -0.215 0.000 1.367 170 C CA -0.264 58.541 59.018 -0.354 0.000 1.865 170 C CB -0.849 26.362 27.740 -0.881 0.000 2.277 170 C HN 0.300 nan 8.230 nan 0.000 0.521 171 L N 2.259 123.368 121.223 -0.190 0.000 2.095 171 L HA 0.263 4.603 4.340 -0.000 0.000 0.204 171 L C 2.654 179.466 176.870 -0.097 0.000 1.080 171 L CA 2.429 57.194 54.840 -0.124 0.000 0.759 171 L CB -1.013 40.985 42.059 -0.102 0.000 0.914 171 L HN 0.368 nan 8.230 nan 0.000 0.439 172 A N 0.396 123.165 122.820 -0.086 0.000 1.873 172 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 172 A C 0.136 177.697 177.584 -0.038 0.000 1.193 172 A CA 2.296 54.297 52.037 -0.060 0.000 0.629 172 A CB -2.187 16.773 19.000 -0.067 0.000 0.826 172 A HN 0.425 nan 8.150 nan 0.000 0.447 173 P HA -0.162 nan 4.420 nan 0.000 0.216 173 P C 1.335 178.627 177.300 -0.013 0.000 1.150 173 P CA 1.046 64.124 63.100 -0.037 0.000 0.843 173 P CB -0.088 31.574 31.700 -0.065 0.000 0.787 174 I N -1.308 119.227 120.570 -0.058 0.000 2.252 174 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 174 I C 2.186 178.235 176.117 -0.113 0.000 1.102 174 I CA 1.499 62.740 61.300 -0.099 0.000 1.385 174 I CB -1.450 36.484 38.000 -0.110 0.000 1.064 174 I HN -0.124 nan 8.210 nan 0.000 0.414 175 V N 0.344 120.201 119.914 -0.095 0.000 2.626 175 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 175 V C 2.490 178.574 176.094 -0.018 0.000 1.067 175 V CA 1.655 63.892 62.300 -0.105 0.000 1.081 175 V CB -1.048 30.726 31.823 -0.082 0.000 0.686 175 V HN 0.420 nan 8.190 nan 0.000 0.468 176 H N 1.070 120.106 119.070 -0.057 0.000 2.256 176 H HA -0.159 4.396 4.556 -0.000 0.000 0.299 176 H C 2.283 177.636 175.328 0.042 0.000 1.071 176 H CA 2.605 58.653 56.048 0.001 0.000 1.280 176 H CB -0.378 29.395 29.762 0.018 0.000 1.370 176 H HN 0.229 nan 8.280 nan 0.000 0.490 177 V N -0.054 119.896 119.914 0.061 0.000 2.594 177 V HA -0.161 3.958 4.120 -0.000 0.000 0.253 177 V C 2.248 178.363 176.094 0.036 0.000 1.069 177 V CA 1.831 64.161 62.300 0.050 0.000 1.082 177 V CB -0.852 30.978 31.823 0.012 0.000 0.680 177 V HN 0.444 nan 8.190 nan 0.000 0.469 178 L N 1.233 122.441 121.223 -0.026 0.000 2.083 178 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 178 L C 2.933 179.854 176.870 0.085 0.000 1.083 178 L CA 2.297 57.144 54.840 0.011 0.000 0.752 178 L CB -0.832 41.115 42.059 -0.188 0.000 0.899 178 L HN 0.686 nan 8.230 nan 0.000 0.433 179 T N -3.513 111.032 114.554 -0.015 0.000 2.939 179 T HA -0.162 4.188 4.350 -0.000 0.000 0.254 179 T C 1.856 176.518 174.700 -0.065 0.000 1.041 179 T CA 0.585 62.670 62.100 -0.025 0.000 1.142 179 T CB -0.119 68.720 68.868 -0.048 0.000 0.874 179 T HN 0.110 nan 8.240 nan 0.000 0.452 180 K N 1.012 121.326 120.400 -0.143 0.000 2.152 180 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 180 K C 1.600 178.148 176.600 -0.088 0.000 1.048 180 K CA 1.227 57.413 56.287 -0.169 0.000 0.933 180 K CB 0.020 32.355 32.500 -0.275 0.000 0.721 180 K HN 0.233 nan 8.250 nan 0.000 0.447 181 E N 0.883 121.086 120.200 0.004 0.000 2.445 181 E HA -0.000 4.350 4.350 -0.000 0.000 0.189 181 E C -0.379 176.084 176.600 -0.228 0.000 1.069 181 E CA 0.030 56.422 56.400 -0.014 0.000 0.871 181 E CB -0.005 29.823 29.700 0.213 0.000 0.991 181 E HN 0.321 nan 8.360 nan 0.000 0.481 182 N N 0.008 118.619 118.700 -0.148 0.000 2.747 182 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 182 N C 0.227 175.598 175.510 -0.231 0.000 1.107 182 N CA 0.522 53.462 53.050 -0.184 0.000 0.707 182 N CB -1.506 36.854 38.487 -0.211 0.000 1.054 182 N HN 0.191 nan 8.380 nan 0.000 0.555 183 F N 0.677 120.637 119.950 0.017 0.000 2.473 183 F HA 0.184 4.711 4.527 -0.000 0.000 0.294 183 F C 1.972 177.839 175.800 0.111 0.000 1.103 183 F CA 1.144 59.186 58.000 0.070 0.000 1.442 183 F CB 0.033 39.084 39.000 0.087 0.000 1.097 183 F HN 0.203 nan 8.300 nan 0.000 0.547 184 G N 1.863 110.800 108.800 0.228 0.000 3.116 184 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.685 184 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.685 184 G C -0.659 174.373 174.900 0.220 0.000 1.327 184 G CA -0.217 44.978 45.100 0.159 0.000 1.107 184 G HN 0.448 nan 8.290 nan 0.000 0.591 185 I N 1.738 122.392 120.570 0.140 0.000 2.382 185 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 185 I C 1.049 177.247 176.117 0.135 0.000 1.007 185 I CA -0.786 60.624 61.300 0.183 0.000 1.142 185 I CB 1.034 39.048 38.000 0.023 0.000 1.289 185 I HN 0.923 nan 8.210 nan 0.000 0.453 186 E N 4.791 125.086 120.200 0.158 0.000 1.999 186 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 186 E C -0.178 176.471 176.600 0.082 0.000 0.995 186 E CA 1.501 57.962 56.400 0.102 0.000 0.825 186 E CB 0.231 29.987 29.700 0.093 0.000 0.777 186 E HN 0.716 nan 8.360 nan 0.000 0.459 187 T N -1.166 113.442 114.554 0.089 0.000 2.916 187 T HA 0.707 5.057 4.350 -0.000 0.000 0.298 187 T C -0.318 174.426 174.700 0.073 0.000 1.031 187 T CA -0.563 61.577 62.100 0.066 0.000 0.993 187 T CB 1.874 70.775 68.868 0.056 0.000 1.045 187 T HN 0.266 nan 8.240 nan 0.000 0.454 188 G N 1.510 110.343 108.800 0.056 0.000 2.638 188 G HA2 0.641 4.601 3.960 -0.000 0.000 0.302 188 G HA3 0.641 4.601 3.960 -0.000 0.000 0.302 188 G C -2.014 172.903 174.900 0.028 0.000 1.365 188 G CA -0.786 44.348 45.100 0.056 0.000 0.987 188 G HN 0.640 nan 8.290 nan 0.000 0.495 189 L N 1.560 122.797 121.223 0.025 0.000 2.381 189 L HA 0.811 5.151 4.340 -0.000 0.000 0.274 189 L C -0.066 176.818 176.870 0.024 0.000 0.988 189 L CA -0.829 54.024 54.840 0.022 0.000 0.824 189 L CB 1.829 43.908 42.059 0.033 0.000 1.263 189 L HN 0.830 nan 8.230 nan 0.000 0.410 190 M N 1.484 121.094 119.600 0.016 0.000 2.644 190 M HA 0.899 5.379 4.480 -0.000 0.000 0.304 190 M C -0.818 175.496 176.300 0.023 0.000 1.215 190 M CA -0.103 55.210 55.300 0.021 0.000 0.871 190 M CB 2.298 34.901 32.600 0.005 0.000 1.740 190 M HN 0.301 nan 8.290 nan 0.000 0.464 191 T N 0.691 115.273 114.554 0.046 0.000 2.893 191 T HA 0.670 5.020 4.350 -0.000 0.000 0.293 191 T C -1.280 173.473 174.700 0.088 0.000 1.027 191 T CA -0.630 61.512 62.100 0.070 0.000 0.988 191 T CB 1.801 70.759 68.868 0.150 0.000 1.043 191 T HN 0.832 nan 8.240 nan 0.000 0.461 192 T N 2.739 117.358 114.554 0.110 0.000 2.815 192 T HA 0.535 4.885 4.350 -0.000 0.000 0.289 192 T C -0.597 174.218 174.700 0.192 0.000 1.000 192 T CA -0.598 61.592 62.100 0.150 0.000 0.958 192 T CB -0.110 68.887 68.868 0.216 0.000 0.944 192 T HN 0.338 nan 8.240 nan 0.000 0.442 193 I N 6.537 127.187 120.570 0.134 0.000 2.406 193 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 193 I C 0.772 176.955 176.117 0.109 0.000 1.101 193 I CA -0.049 61.334 61.300 0.137 0.000 1.334 193 I CB -0.032 37.992 38.000 0.039 0.000 1.421 193 I HN 0.547 nan 8.210 nan 0.000 0.513 194 H N 4.846 123.949 119.070 0.055 0.000 2.472 194 H HA 0.429 4.985 4.556 -0.000 0.000 0.338 194 H C -0.151 175.176 175.328 -0.002 0.000 1.133 194 H CA -0.489 55.566 56.048 0.010 0.000 1.216 194 H CB 1.645 31.436 29.762 0.048 0.000 1.497 194 H HN 0.473 nan 8.280 nan 0.000 0.500 195 S N 2.647 118.209 115.700 -0.231 0.000 2.589 195 S HA 0.033 4.503 4.470 -0.000 0.000 0.265 195 S C -0.473 174.154 174.600 0.045 0.000 1.342 195 S CA -0.405 57.678 58.200 -0.196 0.000 1.005 195 S CB 0.094 63.089 63.200 -0.341 0.000 0.909 195 S HN 0.459 nan 8.310 nan 0.000 0.555 196 Y N 0.105 120.461 120.300 0.093 0.000 2.298 196 Y HA 0.653 5.203 4.550 -0.000 0.000 0.329 196 Y C 0.679 176.638 175.900 0.100 0.000 1.293 196 Y CA -1.029 57.136 58.100 0.107 0.000 1.388 196 Y CB -0.433 38.067 38.460 0.067 0.000 1.309 196 Y HN 0.630 nan 8.280 nan 0.000 0.544 197 T N -2.864 111.913 114.554 0.372 0.000 2.742 197 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 197 T C 0.853 175.663 174.700 0.183 0.000 1.025 197 T CA -0.610 61.638 62.100 0.247 0.000 1.020 197 T CB 1.119 70.089 68.868 0.169 0.000 1.317 197 T HN 0.912 nan 8.240 nan 0.000 0.538 198 A N 0.385 123.280 122.820 0.125 0.000 2.178 198 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 198 A C 2.103 179.720 177.584 0.054 0.000 1.157 198 A CA 1.706 53.792 52.037 0.082 0.000 0.689 198 A CB -1.495 17.546 19.000 0.067 0.000 0.787 198 A HN 1.057 nan 8.150 nan 0.000 0.465 199 T N -2.661 111.927 114.554 0.056 0.000 3.129 199 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 199 T C 0.728 175.446 174.700 0.031 0.000 1.117 199 T CA -0.025 62.096 62.100 0.036 0.000 1.034 199 T CB -0.061 68.824 68.868 0.029 0.000 0.968 199 T HN 0.558 nan 8.240 nan 0.000 0.526 200 Q N 0.891 120.712 119.800 0.035 0.000 2.180 200 Q HA 0.477 4.816 4.340 -0.000 0.000 0.241 200 Q C -0.454 175.524 176.000 -0.035 0.000 0.970 200 Q CA -1.004 54.804 55.803 0.008 0.000 0.919 200 Q CB 0.993 29.745 28.738 0.023 0.000 1.222 200 Q HN 0.099 nan 8.270 nan 0.000 0.482 201 K N 0.820 121.189 120.400 -0.051 0.000 2.118 201 K HA 0.199 4.519 4.320 -0.000 0.000 0.254 201 K C 0.948 177.483 176.600 -0.107 0.000 0.961 201 K CA -0.237 56.011 56.287 -0.064 0.000 0.876 201 K CB 1.358 33.833 32.500 -0.041 0.000 1.077 201 K HN 0.797 nan 8.250 nan 0.000 0.440 202 T N -2.494 112.000 114.554 -0.100 0.000 2.857 202 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 202 T C 1.155 175.805 174.700 -0.083 0.000 1.048 202 T CA 0.742 62.773 62.100 -0.115 0.000 1.139 202 T CB -0.291 68.528 68.868 -0.083 0.000 0.874 202 T HN 0.424 nan 8.240 nan 0.000 0.455 203 V N -1.605 118.274 119.914 -0.059 0.000 3.040 203 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 203 V C -1.468 174.601 176.094 -0.041 0.000 1.115 203 V CA -1.638 60.635 62.300 -0.045 0.000 0.998 203 V CB 1.589 33.390 31.823 -0.037 0.000 1.042 203 V HN -0.051 nan 8.190 nan 0.000 0.433 204 D N 2.457 122.835 120.400 -0.036 0.000 2.659 204 D HA 0.426 5.066 4.640 -0.000 0.000 0.264 204 D C 0.547 176.821 176.300 -0.043 0.000 1.329 204 D CA 1.870 55.847 54.000 -0.038 0.000 0.963 204 D CB 0.328 41.105 40.800 -0.039 0.000 1.136 204 D HN 1.088 nan 8.370 nan 0.000 0.554 205 G N 0.519 109.294 108.800 -0.042 0.000 3.243 205 G HA2 0.553 4.513 3.960 -0.000 0.000 0.248 205 G HA3 0.553 4.513 3.960 -0.000 0.000 0.248 205 G C -0.784 174.088 174.900 -0.047 0.000 1.267 205 G CA -0.580 44.496 45.100 -0.041 0.000 0.906 205 G HN 0.289 nan 8.290 nan 0.000 0.592 206 V N 0.440 120.332 119.914 -0.037 0.000 2.546 206 V HA 0.608 4.728 4.120 -0.000 0.000 0.284 206 V C 0.299 176.390 176.094 -0.005 0.000 1.050 206 V CA -0.107 62.173 62.300 -0.033 0.000 0.981 206 V CB 1.247 33.057 31.823 -0.023 0.000 0.990 206 V HN 0.745 nan 8.190 nan 0.000 0.474 207 S N 3.891 119.599 115.700 0.014 0.000 2.548 207 S HA 0.341 4.811 4.470 -0.000 0.000 0.168 207 S C 0.466 175.145 174.600 0.131 0.000 1.068 207 S CA -0.579 57.657 58.200 0.060 0.000 1.129 207 S CB 0.179 63.416 63.200 0.062 0.000 1.435 207 S HN 0.571 nan 8.310 nan 0.000 0.410 208 L N 2.829 124.128 121.223 0.126 0.000 2.127 208 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 208 L C 2.544 179.560 176.870 0.242 0.000 1.089 208 L CA 1.207 56.170 54.840 0.205 0.000 0.757 208 L CB -0.279 41.859 42.059 0.132 0.000 0.899 208 L HN 0.524 nan 8.230 nan 0.000 0.434 209 K N -0.270 120.218 120.400 0.147 0.000 1.980 209 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 209 K C 0.529 177.179 176.600 0.084 0.000 1.043 209 K CA 0.960 57.299 56.287 0.086 0.000 0.938 209 K CB -0.084 32.445 32.500 0.049 0.000 0.724 209 K HN 0.065 nan 8.250 nan 0.000 0.438 210 D N -0.839 119.633 120.400 0.120 0.000 2.392 210 D HA 0.031 4.671 4.640 -0.000 0.000 0.228 210 D C 0.285 176.747 176.300 0.269 0.000 1.074 210 D CA -0.493 53.579 54.000 0.119 0.000 0.838 210 D CB 0.506 41.346 40.800 0.065 0.000 1.067 210 D HN 0.013 nan 8.370 nan 0.000 0.511 211 W N 3.614 124.913 121.300 -0.002 0.000 2.335 211 W HA -0.103 4.557 4.660 -0.000 0.000 0.311 211 W C 1.992 178.514 176.519 0.004 0.000 1.213 211 W CA 0.658 58.004 57.345 0.001 0.000 1.274 211 W CB -0.514 28.948 29.460 0.002 0.000 1.148 211 W HN 0.517 nan 8.180 nan 0.000 0.498 212 R N -0.786 119.858 120.500 0.240 0.000 2.081 212 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 212 R C 2.379 178.737 176.300 0.097 0.000 1.131 212 R CA 1.452 57.634 56.100 0.138 0.000 0.960 212 R CB -1.433 28.935 30.300 0.114 0.000 0.856 212 R HN 0.234 nan 8.270 nan 0.000 0.436 213 G N 0.516 109.372 108.800 0.094 0.000 2.527 213 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 213 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 213 G C 1.214 176.144 174.900 0.050 0.000 1.117 213 G CA 0.790 45.930 45.100 0.068 0.000 0.759 213 G HN 0.475 nan 8.290 nan 0.000 0.556 214 G N -0.340 108.487 108.800 0.046 0.000 3.042 214 G HA2 0.144 4.104 3.960 -0.000 0.000 0.212 214 G HA3 0.144 4.104 3.960 -0.000 0.000 0.212 214 G C 0.893 175.790 174.900 -0.005 0.000 1.166 214 G CA -0.539 44.569 45.100 0.013 0.000 0.767 214 G HN 0.158 nan 8.290 nan 0.000 0.546 215 R N 0.594 121.099 120.500 0.007 0.000 2.679 215 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 215 R C 0.492 176.785 176.300 -0.011 0.000 1.076 215 R CA -0.357 55.742 56.100 -0.002 0.000 1.160 215 R CB 0.118 30.428 30.300 0.017 0.000 1.054 215 R HN 0.066 nan 8.270 nan 0.000 0.507 216 A N 1.674 124.481 122.820 -0.021 0.000 2.532 216 A HA 0.144 4.464 4.320 -0.000 0.000 0.269 216 A C 1.504 179.062 177.584 -0.042 0.000 1.079 216 A CA 0.765 52.779 52.037 -0.039 0.000 0.800 216 A CB -0.339 18.642 19.000 -0.031 0.000 1.000 216 A HN 0.827 nan 8.150 nan 0.000 0.522 217 A N 3.686 126.448 122.820 -0.098 0.000 1.859 217 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 217 A C 2.123 179.664 177.584 -0.071 0.000 1.198 217 A CA 2.065 54.023 52.037 -0.131 0.000 0.629 217 A CB -0.788 17.981 19.000 -0.386 0.000 0.830 217 A HN 1.906 nan 8.150 nan 0.000 0.446 218 A N -1.319 121.414 122.820 -0.145 0.000 2.310 218 A HA 0.462 4.782 4.320 -0.000 0.000 0.230 218 A C 1.029 178.639 177.584 0.044 0.000 1.294 218 A CA 0.821 52.867 52.037 0.015 0.000 0.898 218 A CB -0.175 18.813 19.000 -0.021 0.000 0.917 218 A HN 0.497 nan 8.150 nan 0.000 0.491 219 V N -0.694 119.238 119.914 0.028 0.000 3.392 219 V HA 0.165 4.285 4.120 -0.000 0.000 0.285 219 V C -0.104 176.011 176.094 0.034 0.000 1.582 219 V CA -0.065 62.251 62.300 0.026 0.000 1.034 219 V CB -0.007 31.819 31.823 0.005 0.000 0.846 219 V HN 0.529 nan 8.190 nan 0.000 0.431 220 N N -0.234 118.495 118.700 0.049 0.000 2.509 220 N HA 0.569 5.309 4.740 -0.000 0.000 0.280 220 N C -1.099 174.459 175.510 0.080 0.000 1.306 220 N CA -0.494 52.589 53.050 0.056 0.000 0.782 220 N CB 2.822 41.341 38.487 0.054 0.000 1.493 220 N HN 0.005 nan 8.380 nan 0.000 0.498 221 I N 2.018 122.634 120.570 0.077 0.000 2.306 221 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 221 I C -0.251 175.960 176.117 0.157 0.000 1.036 221 I CA -0.357 61.002 61.300 0.099 0.000 1.221 221 I CB 0.594 38.609 38.000 0.025 0.000 1.385 221 I HN 0.241 nan 8.210 nan 0.000 0.472 222 I N 8.878 129.562 120.570 0.190 0.000 2.306 222 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 222 I C -2.312 173.935 176.117 0.216 0.000 1.036 222 I CA -1.951 59.456 61.300 0.178 0.000 1.221 222 I CB 1.027 39.103 38.000 0.128 0.000 1.385 222 I HN 0.190 nan 8.210 nan 0.000 0.472 223 P HA 0.150 nan 4.420 nan 0.000 0.271 223 P C -0.271 177.001 177.300 -0.047 0.000 1.220 223 P CA 0.247 63.354 63.100 0.012 0.000 0.768 223 P CB 1.270 32.981 31.700 0.018 0.000 0.848 224 S N 1.717 117.339 115.700 -0.129 0.000 3.359 224 S HA 0.715 5.185 4.470 -0.000 0.000 0.323 224 S C -0.828 173.697 174.600 -0.125 0.000 1.143 224 S CA -0.297 57.856 58.200 -0.079 0.000 0.989 224 S CB 0.955 64.136 63.200 -0.032 0.000 1.375 224 S HN 0.398 nan 8.310 nan 0.000 0.728 225 T N 0.142 114.638 114.554 -0.097 0.000 2.887 225 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 225 T C -1.260 173.377 174.700 -0.106 0.000 1.087 225 T CA -0.232 61.807 62.100 -0.102 0.000 1.009 225 T CB 1.646 70.467 68.868 -0.078 0.000 1.203 225 T HN 0.630 nan 8.240 nan 0.000 0.518 226 T N 0.520 115.018 114.554 -0.093 0.000 2.876 226 T HA 0.576 4.926 4.350 -0.000 0.000 0.289 226 T C 1.395 176.055 174.700 -0.066 0.000 1.014 226 T CA 0.181 62.225 62.100 -0.092 0.000 0.986 226 T CB 0.987 69.812 68.868 -0.071 0.000 1.021 226 T HN 0.719 nan 8.240 nan 0.000 0.458 227 G N 2.197 110.958 108.800 -0.065 0.000 2.418 227 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.217 227 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.217 227 G C 1.779 176.660 174.900 -0.032 0.000 1.158 227 G CA 0.926 46.001 45.100 -0.042 0.000 0.771 227 G HN 1.032 nan 8.290 nan 0.000 0.545 228 A N 1.118 123.918 122.820 -0.033 0.000 2.093 228 A HA 0.132 4.452 4.320 -0.000 0.000 0.222 228 A C 2.733 180.299 177.584 -0.031 0.000 1.162 228 A CA 2.200 54.218 52.037 -0.032 0.000 0.655 228 A CB -0.644 18.333 19.000 -0.039 0.000 0.805 228 A HN 0.849 nan 8.150 nan 0.000 0.461 229 A N 0.077 122.878 122.820 -0.032 0.000 1.873 229 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 229 A C 2.154 179.725 177.584 -0.023 0.000 1.193 229 A CA 2.036 54.055 52.037 -0.030 0.000 0.629 229 A CB -0.406 18.573 19.000 -0.035 0.000 0.826 229 A HN 0.618 nan 8.150 nan 0.000 0.447 230 K N -1.007 119.381 120.400 -0.020 0.000 2.063 230 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 230 K C 2.375 178.968 176.600 -0.012 0.000 1.039 230 K CA 0.734 57.013 56.287 -0.013 0.000 0.957 230 K CB -0.446 32.048 32.500 -0.010 0.000 0.764 230 K HN 0.340 nan 8.250 nan 0.000 0.447 231 A N 1.970 124.783 122.820 -0.011 0.000 1.985 231 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 231 A C 2.368 179.942 177.584 -0.016 0.000 1.189 231 A CA 2.107 54.138 52.037 -0.010 0.000 0.658 231 A CB -1.197 17.800 19.000 -0.005 0.000 0.820 231 A HN 0.199 nan 8.150 nan 0.000 0.464 232 V N -0.014 119.888 119.914 -0.021 0.000 2.282 232 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 232 V C 2.390 178.474 176.094 -0.016 0.000 1.057 232 V CA 2.878 65.163 62.300 -0.025 0.000 1.032 232 V CB -1.043 30.762 31.823 -0.031 0.000 0.645 232 V HN 0.586 nan 8.190 nan 0.000 0.447 233 G N -1.003 107.791 108.800 -0.011 0.000 2.422 233 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 233 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 233 G C 1.489 176.388 174.900 -0.001 0.000 1.140 233 G CA 0.886 45.983 45.100 -0.004 0.000 0.775 233 G HN 0.538 nan 8.290 nan 0.000 0.545 234 M N 0.396 119.993 119.600 -0.005 0.000 2.686 234 M HA 0.087 4.567 4.480 -0.000 0.000 0.246 234 M C 1.653 177.944 176.300 -0.015 0.000 1.096 234 M CA 0.334 55.630 55.300 -0.006 0.000 1.076 234 M CB 0.401 32.996 32.600 -0.008 0.000 1.504 234 M HN 0.143 nan 8.290 nan 0.000 0.524 235 V N -1.049 118.854 119.914 -0.017 0.000 3.219 235 V HA 0.167 4.287 4.120 -0.000 0.000 0.240 235 V C 0.891 176.984 176.094 -0.002 0.000 1.222 235 V CA 0.524 62.807 62.300 -0.029 0.000 1.181 235 V CB 0.777 32.571 31.823 -0.049 0.000 0.941 235 V HN 0.265 nan 8.190 nan 0.000 0.471 236 I N 1.683 122.259 120.570 0.011 0.000 2.621 236 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 236 I C -2.045 174.086 176.117 0.024 0.000 1.118 236 I CA -1.525 59.796 61.300 0.035 0.000 1.159 236 I CB 1.890 39.915 38.000 0.042 0.000 1.357 236 I HN 0.113 nan 8.210 nan 0.000 0.513 237 P HA -0.137 nan 4.420 nan 0.000 0.221 237 P C 1.373 178.686 177.300 0.021 0.000 1.145 237 P CA 1.136 64.250 63.100 0.023 0.000 0.795 237 P CB 0.172 31.889 31.700 0.029 0.000 0.775 238 S N -1.170 114.545 115.700 0.024 0.000 2.442 238 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 238 S C 1.747 176.357 174.600 0.015 0.000 1.007 238 S CA 1.800 60.012 58.200 0.020 0.000 0.965 238 S CB -1.512 61.701 63.200 0.021 0.000 0.773 238 S HN 0.386 nan 8.310 nan 0.000 0.504 239 T N -1.196 113.365 114.554 0.011 0.000 3.060 239 T HA 0.237 4.587 4.350 -0.000 0.000 0.249 239 T C 0.420 175.123 174.700 0.005 0.000 1.079 239 T CA -0.316 61.787 62.100 0.005 0.000 1.013 239 T CB -0.277 68.586 68.868 -0.007 0.000 0.975 239 T HN 0.154 nan 8.240 nan 0.000 0.518 240 K N 1.439 121.843 120.400 0.008 0.000 2.491 240 K HA 0.269 4.589 4.320 -0.000 0.000 0.279 240 K C 1.423 178.028 176.600 0.008 0.000 1.026 240 K CA 1.147 57.438 56.287 0.007 0.000 1.070 240 K CB -0.422 32.084 32.500 0.010 0.000 0.887 240 K HN 0.472 nan 8.250 nan 0.000 0.481 241 G N 3.574 112.378 108.800 0.006 0.000 2.189 241 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 241 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 241 G C 0.425 175.332 174.900 0.011 0.000 0.975 241 G CA 0.837 45.942 45.100 0.008 0.000 0.644 241 G HN 0.718 nan 8.290 nan 0.000 0.537 242 K N -1.218 119.189 120.400 0.011 0.000 2.374 242 K HA 0.585 4.905 4.320 -0.000 0.000 0.202 242 K C -0.182 176.426 176.600 0.014 0.000 1.040 242 K CA -0.126 56.171 56.287 0.017 0.000 1.085 242 K CB 1.053 33.566 32.500 0.021 0.000 0.873 242 K HN 0.287 nan 8.250 nan 0.000 0.539 243 L N 0.049 121.275 121.223 0.005 0.000 2.526 243 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 243 L C -1.387 175.479 176.870 -0.006 0.000 0.943 243 L CA -0.017 54.822 54.840 -0.002 0.000 0.859 243 L CB 2.471 44.520 42.059 -0.015 0.000 1.313 243 L HN -0.057 nan 8.230 nan 0.000 0.406 244 T N 2.041 116.592 114.554 -0.006 0.000 2.802 244 T HA 0.913 5.263 4.350 -0.000 0.000 0.311 244 T C -0.938 173.754 174.700 -0.014 0.000 1.405 244 T CA 0.081 62.174 62.100 -0.012 0.000 1.016 244 T CB 1.605 70.467 68.868 -0.010 0.000 1.352 244 T HN 1.145 nan 8.240 nan 0.000 0.498 245 G N 1.268 110.053 108.800 -0.025 0.000 2.488 245 G HA2 0.616 4.576 3.960 -0.000 0.000 0.301 245 G HA3 0.616 4.576 3.960 -0.000 0.000 0.301 245 G C -1.414 173.450 174.900 -0.061 0.000 1.339 245 G CA -0.305 44.776 45.100 -0.032 0.000 0.803 245 G HN 1.013 nan 8.290 nan 0.000 0.482 246 M N -0.908 118.641 119.600 -0.085 0.000 2.704 246 M HA 0.884 5.364 4.480 -0.000 0.000 0.284 246 M C -0.668 175.536 176.300 -0.160 0.000 1.275 246 M CA -0.869 54.338 55.300 -0.155 0.000 0.811 246 M CB 2.318 34.769 32.600 -0.250 0.000 1.741 246 M HN 1.148 nan 8.290 nan 0.000 0.458 247 S N 0.355 115.927 115.700 -0.214 0.000 2.536 247 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 247 S C -1.612 172.883 174.600 -0.176 0.000 1.101 247 S CA -0.604 57.527 58.200 -0.115 0.000 0.950 247 S CB 1.329 64.490 63.200 -0.064 0.000 1.056 247 S HN 0.568 nan 8.310 nan 0.000 0.481 248 F N 2.481 122.463 119.950 0.054 0.000 2.375 248 F HA 0.511 5.038 4.527 -0.000 0.000 0.361 248 F C 0.926 176.777 175.800 0.084 0.000 1.117 248 F CA -0.744 57.290 58.000 0.057 0.000 1.037 248 F CB 1.413 40.440 39.000 0.046 0.000 1.192 248 F HN 0.406 nan 8.300 nan 0.000 0.452 249 R N 3.074 123.734 120.500 0.266 0.000 2.340 249 R HA 0.540 4.880 4.340 -0.000 0.000 0.300 249 R C -0.525 175.902 176.300 0.212 0.000 1.069 249 R CA -0.363 55.875 56.100 0.230 0.000 0.984 249 R CB 1.267 31.684 30.300 0.195 0.000 1.003 249 R HN 0.516 nan 8.270 nan 0.000 0.459 250 V N 0.366 120.388 119.914 0.180 0.000 3.001 250 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 250 V C -2.421 173.768 176.094 0.159 0.000 1.099 250 V CA -2.804 59.580 62.300 0.140 0.000 0.989 250 V CB 2.295 34.169 31.823 0.085 0.000 1.040 250 V HN 0.453 nan 8.190 nan 0.000 0.434 251 P HA 0.129 nan 4.420 nan 0.000 0.233 251 P C -0.237 177.114 177.300 0.085 0.000 1.576 251 P CA 0.802 64.044 63.100 0.236 0.000 0.962 251 P CB -0.980 30.816 31.700 0.159 0.000 1.859 252 T N -2.781 111.672 114.554 -0.168 0.000 2.886 252 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 252 T C -2.234 171.996 174.700 -0.784 0.000 1.012 252 T CA -2.346 59.569 62.100 -0.310 0.000 0.982 252 T CB 2.502 71.265 68.868 -0.175 0.000 1.018 252 T HN -0.147 nan 8.240 nan 0.000 0.451 253 P HA 0.166 nan 4.420 nan 0.000 0.229 253 P C -0.245 176.835 177.300 -0.367 0.000 1.160 253 P CA 0.856 63.591 63.100 -0.608 0.000 0.777 253 P CB 0.226 31.794 31.700 -0.221 0.000 0.814 254 D N -2.043 118.179 120.400 -0.298 0.000 2.683 254 D HA 0.350 4.989 4.640 -0.000 0.000 0.246 254 D C -1.559 174.630 176.300 -0.185 0.000 1.238 254 D CA -0.373 53.502 54.000 -0.207 0.000 0.759 254 D CB 1.409 42.113 40.800 -0.159 0.000 1.349 254 D HN -0.253 nan 8.370 nan 0.000 0.426 255 V N 0.651 120.457 119.914 -0.180 0.000 3.345 255 V HA 0.035 4.155 4.120 -0.000 0.000 0.481 255 V C -0.386 175.541 176.094 -0.280 0.000 0.682 255 V CA 0.402 62.603 62.300 -0.165 0.000 2.024 255 V CB -1.035 30.775 31.823 -0.021 0.000 2.475 255 V HN 0.656 nan 8.190 nan 0.000 0.501 256 S N 2.264 117.633 115.700 -0.552 0.000 2.740 256 S HA 0.948 5.418 4.470 -0.000 0.000 0.300 256 S C -0.472 173.825 174.600 -0.505 0.000 1.147 256 S CA -0.233 57.592 58.200 -0.626 0.000 0.871 256 S CB 2.520 65.114 63.200 -1.011 0.000 1.173 256 S HN 1.928 nan 8.310 nan 0.000 0.510 257 V N 1.064 120.786 119.914 -0.320 0.000 2.851 257 V HA 0.656 4.775 4.120 -0.000 0.000 0.307 257 V C -1.588 174.459 176.094 -0.078 0.000 1.129 257 V CA -0.488 61.606 62.300 -0.342 0.000 0.932 257 V CB 1.770 33.008 31.823 -0.975 0.000 1.024 257 V HN 0.676 nan 8.190 nan 0.000 0.426 258 V N 4.924 124.834 119.914 -0.006 0.000 2.481 258 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 258 V C -0.404 175.649 176.094 -0.067 0.000 1.042 258 V CA -0.181 62.132 62.300 0.021 0.000 0.928 258 V CB 1.700 33.534 31.823 0.018 0.000 0.986 258 V HN 0.999 nan 8.190 nan 0.000 0.462 259 D N 3.969 124.356 120.400 -0.021 0.000 2.412 259 D HA 0.304 4.944 4.640 -0.000 0.000 0.276 259 D C -0.800 175.517 176.300 0.028 0.000 1.196 259 D CA -0.426 53.567 54.000 -0.013 0.000 0.905 259 D CB 0.899 41.694 40.800 -0.008 0.000 1.081 259 D HN 0.343 nan 8.370 nan 0.000 0.502 260 L N 2.479 123.724 121.223 0.037 0.000 2.305 260 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 260 L C -0.622 176.326 176.870 0.130 0.000 1.085 260 L CA 0.354 55.231 54.840 0.063 0.000 0.813 260 L CB 1.417 43.493 42.059 0.027 0.000 1.157 260 L HN 0.227 nan 8.230 nan 0.000 0.436 261 T N 6.825 121.441 114.554 0.103 0.000 2.840 261 T HA 0.652 5.001 4.350 -0.000 0.000 0.287 261 T C -0.857 173.849 174.700 0.010 0.000 0.991 261 T CA -0.130 61.980 62.100 0.017 0.000 0.964 261 T CB 0.548 69.366 68.868 -0.084 0.000 0.954 261 T HN 0.478 nan 8.240 nan 0.000 0.438 262 F N 0.393 120.160 119.950 -0.306 0.000 2.692 262 F HA 0.822 5.349 4.527 -0.000 0.000 0.320 262 F C -0.842 174.770 175.800 -0.314 0.000 1.123 262 F CA -1.857 55.990 58.000 -0.255 0.000 0.961 262 F CB 1.528 40.472 39.000 -0.093 0.000 1.383 262 F HN 0.381 nan 8.300 nan 0.000 0.483 263 R N 1.579 122.007 120.500 -0.121 0.000 2.393 263 R HA 0.797 5.137 4.340 -0.000 0.000 0.315 263 R C -0.778 175.573 176.300 0.085 0.000 0.952 263 R CA -0.738 55.266 56.100 -0.161 0.000 0.842 263 R CB 1.490 31.771 30.300 -0.032 0.000 1.163 263 R HN 1.111 nan 8.270 nan 0.000 0.450 264 A N 2.005 124.861 122.820 0.061 0.000 2.332 264 A HA 0.179 4.499 4.320 -0.000 0.000 0.258 264 A C 1.219 178.911 177.584 0.180 0.000 1.087 264 A CA -0.013 52.180 52.037 0.260 0.000 0.802 264 A CB 0.607 19.822 19.000 0.358 0.000 1.042 264 A HN 0.936 nan 8.150 nan 0.000 0.489 265 T N -0.769 113.895 114.554 0.183 0.000 2.896 265 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 265 T C 0.824 175.585 174.700 0.101 0.000 1.050 265 T CA 1.098 63.269 62.100 0.118 0.000 1.140 265 T CB -0.269 68.656 68.868 0.096 0.000 0.877 265 T HN 0.873 nan 8.240 nan 0.000 0.457 266 R N 0.968 121.543 120.500 0.125 0.000 2.832 266 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 266 R C -1.728 174.657 176.300 0.143 0.000 0.996 266 R CA -0.880 55.281 56.100 0.101 0.000 0.977 266 R CB 0.613 30.949 30.300 0.060 0.000 1.168 266 R HN -0.114 nan 8.270 nan 0.000 0.482 267 D N 0.704 121.171 120.400 0.112 0.000 2.455 267 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 267 D C -0.292 176.115 176.300 0.178 0.000 1.138 267 D CA 1.039 55.120 54.000 0.136 0.000 0.877 267 D CB 1.262 42.116 40.800 0.091 0.000 1.187 267 D HN 0.574 nan 8.370 nan 0.000 0.451 268 T N -0.428 114.279 114.554 0.255 0.000 2.677 268 T HA 0.574 4.923 4.350 -0.000 0.000 0.305 268 T C -1.487 173.364 174.700 0.250 0.000 1.569 268 T CA -0.621 61.634 62.100 0.259 0.000 0.984 268 T CB 0.579 69.676 68.868 0.381 0.000 1.629 268 T HN 0.328 nan 8.240 nan 0.000 0.494 269 S N 0.492 116.243 115.700 0.085 0.000 2.671 269 S HA 0.621 5.091 4.470 -0.000 0.000 0.299 269 S C 0.877 175.279 174.600 -0.330 0.000 1.116 269 S CA -0.668 57.529 58.200 -0.004 0.000 0.912 269 S CB 1.330 64.564 63.200 0.056 0.000 1.130 269 S HN 0.668 nan 8.310 nan 0.000 0.501 270 I N 1.175 121.584 120.570 -0.269 0.000 2.394 270 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 270 I C 2.194 178.207 176.117 -0.172 0.000 1.136 270 I CA 1.640 62.748 61.300 -0.322 0.000 1.425 270 I CB -0.702 37.251 38.000 -0.078 0.000 1.079 270 I HN 0.769 nan 8.210 nan 0.000 0.425 271 Q N 0.193 119.947 119.800 -0.077 0.000 2.119 271 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 271 Q C 2.185 178.157 176.000 -0.046 0.000 0.972 271 Q CA 1.573 57.359 55.803 -0.029 0.000 0.847 271 Q CB -0.315 28.428 28.738 0.008 0.000 0.903 271 Q HN 0.527 nan 8.270 nan 0.000 0.433 272 E N 0.187 120.360 120.200 -0.044 0.000 2.038 272 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 272 E C 1.900 178.448 176.600 -0.087 0.000 1.000 272 E CA 1.165 57.590 56.400 0.042 0.000 0.803 272 E CB -0.124 29.697 29.700 0.200 0.000 0.750 272 E HN 0.366 nan 8.360 nan 0.000 0.448 273 I N 0.868 121.191 120.570 -0.412 0.000 2.179 273 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 273 I C 2.345 178.229 176.117 -0.387 0.000 1.088 273 I CA 1.422 62.309 61.300 -0.688 0.000 1.357 273 I CB -0.359 37.190 38.000 -0.751 0.000 1.051 273 I HN 0.116 nan 8.210 nan 0.000 0.409 274 D N 1.131 121.404 120.400 -0.211 0.000 2.133 274 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 274 D C 2.141 178.357 176.300 -0.140 0.000 0.997 274 D CA 1.639 55.593 54.000 -0.076 0.000 0.840 274 D CB 0.099 40.945 40.800 0.078 0.000 0.947 274 D HN 0.197 nan 8.370 nan 0.000 0.452 275 K N -0.246 120.092 120.400 -0.104 0.000 2.057 275 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 275 K C 2.206 178.743 176.600 -0.105 0.000 1.050 275 K CA 1.121 57.359 56.287 -0.081 0.000 0.935 275 K CB -0.145 32.347 32.500 -0.014 0.000 0.715 275 K HN 0.147 nan 8.250 nan 0.000 0.439 276 A N 1.115 123.890 122.820 -0.075 0.000 2.015 276 A HA -0.082 4.237 4.320 -0.000 0.000 0.219 276 A C 2.021 179.515 177.584 -0.149 0.000 1.163 276 A CA 1.111 53.139 52.037 -0.015 0.000 0.646 276 A CB -0.469 18.651 19.000 0.199 0.000 0.806 276 A HN 0.173 nan 8.150 nan 0.000 0.448 277 I N -0.964 119.413 120.570 -0.321 0.000 2.480 277 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 277 I C 2.283 178.135 176.117 -0.442 0.000 1.124 277 I CA 1.009 62.041 61.300 -0.446 0.000 1.444 277 I CB -0.212 37.295 38.000 -0.821 0.000 1.098 277 I HN 0.255 nan 8.210 nan 0.000 0.428 278 K N 1.038 121.130 120.400 -0.514 0.000 2.062 278 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 278 K C 2.149 178.485 176.600 -0.441 0.000 1.051 278 K CA 1.049 56.857 56.287 -0.800 0.000 0.941 278 K CB -0.108 31.862 32.500 -0.884 0.000 0.719 278 K HN 0.163 nan 8.250 nan 0.000 0.440 279 K N 1.278 121.522 120.400 -0.260 0.000 1.991 279 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 279 K C 2.214 178.744 176.600 -0.118 0.000 1.049 279 K CA 1.470 57.685 56.287 -0.122 0.000 0.932 279 K CB -0.198 32.278 32.500 -0.041 0.000 0.717 279 K HN 0.113 nan 8.250 nan 0.000 0.441 280 A N 0.986 123.696 122.820 -0.184 0.000 1.940 280 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 280 A C 2.285 179.625 177.584 -0.408 0.000 1.176 280 A CA 2.038 53.809 52.037 -0.444 0.000 0.631 280 A CB -0.772 17.911 19.000 -0.528 0.000 0.814 280 A HN 0.542 nan 8.150 nan 0.000 0.446 281 A N -1.003 121.667 122.820 -0.251 0.000 2.015 281 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 281 A C 2.009 179.575 177.584 -0.030 0.000 1.163 281 A CA 1.516 53.487 52.037 -0.110 0.000 0.646 281 A CB -0.359 18.637 19.000 -0.006 0.000 0.806 281 A HN 0.669 nan 8.150 nan 0.000 0.448 282 Q N -0.937 118.838 119.800 -0.041 0.000 2.392 282 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 282 Q C 1.665 177.680 176.000 0.025 0.000 0.917 282 Q CA 1.096 56.913 55.803 0.024 0.000 0.939 282 Q CB 0.284 29.042 28.738 0.034 0.000 1.063 282 Q HN 0.879 nan 8.270 nan 0.000 0.516 283 T N -2.257 112.301 114.554 0.006 0.000 3.330 283 T HA -0.051 4.299 4.350 -0.000 0.000 0.185 283 T C 1.464 176.239 174.700 0.124 0.000 0.874 283 T CA 0.117 62.273 62.100 0.092 0.000 1.268 283 T CB -0.826 68.163 68.868 0.202 0.000 1.866 283 T HN 0.239 nan 8.240 nan 0.000 0.395 284 Y N 0.670 120.984 120.300 0.025 0.000 2.546 284 Y HA 0.526 5.076 4.550 -0.000 0.000 0.287 284 Y C 1.758 177.678 175.900 0.034 0.000 1.158 284 Y CA -0.244 57.877 58.100 0.034 0.000 1.307 284 Y CB -0.470 38.019 38.460 0.048 0.000 1.036 284 Y HN 0.079 nan 8.280 nan 0.000 0.532 285 M N 0.559 120.012 119.600 -0.245 0.000 2.306 285 M HA 0.194 4.674 4.480 -0.000 0.000 0.292 285 M C 0.317 176.567 176.300 -0.083 0.000 1.018 285 M CA -0.376 54.817 55.300 -0.178 0.000 1.007 285 M CB -0.236 32.188 32.600 -0.293 0.000 1.510 285 M HN 0.138 nan 8.290 nan 0.000 0.537 286 K N 1.053 121.425 120.400 -0.047 0.000 2.569 286 K HA 0.095 4.414 4.320 -0.000 0.000 0.280 286 K C 1.271 177.873 176.600 0.004 0.000 0.984 286 K CA 1.593 57.880 56.287 -0.000 0.000 1.064 286 K CB 0.194 32.707 32.500 0.022 0.000 0.866 286 K HN 0.507 nan 8.250 nan 0.000 0.492 287 G N 3.370 112.180 108.800 0.017 0.000 2.267 287 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 287 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 287 G C 0.545 175.446 174.900 0.002 0.000 0.998 287 G CA 0.322 45.428 45.100 0.012 0.000 0.620 287 G HN 0.521 nan 8.290 nan 0.000 0.529 288 I N -0.419 120.145 120.570 -0.009 0.000 3.366 288 I HA 0.443 4.613 4.170 -0.000 0.000 0.267 288 I C 1.175 177.290 176.117 -0.004 0.000 1.149 288 I CA 0.332 61.619 61.300 -0.022 0.000 1.436 288 I CB -0.431 37.536 38.000 -0.055 0.000 1.379 288 I HN 0.243 nan 8.210 nan 0.000 0.460 289 L N 1.372 122.588 121.223 -0.011 0.000 2.305 289 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 289 L C -0.058 176.859 176.870 0.078 0.000 1.013 289 L CA -0.235 54.614 54.840 0.014 0.000 0.819 289 L CB 1.398 43.428 42.059 -0.048 0.000 1.227 289 L HN 0.150 nan 8.230 nan 0.000 0.417 290 G N 2.883 111.776 108.800 0.154 0.000 3.013 290 G HA2 0.723 4.683 3.960 -0.000 0.000 0.278 290 G HA3 0.723 4.683 3.960 -0.000 0.000 0.278 290 G C -1.453 173.693 174.900 0.410 0.000 1.353 290 G CA -0.512 44.737 45.100 0.248 0.000 1.043 290 G HN 0.632 nan 8.290 nan 0.000 0.523 291 F N -2.462 117.581 119.950 0.154 0.000 2.831 291 F HA 0.857 5.383 4.527 -0.000 0.000 0.318 291 F C -0.894 175.015 175.800 0.182 0.000 1.174 291 F CA -1.296 56.840 58.000 0.227 0.000 0.918 291 F CB 1.722 40.908 39.000 0.310 0.000 1.364 291 F HN 0.731 nan 8.300 nan 0.000 0.475 292 T N -0.234 114.289 114.554 -0.052 0.000 2.982 292 T HA 0.318 4.668 4.350 -0.000 0.000 0.321 292 T C -1.246 173.441 174.700 -0.023 0.000 1.229 292 T CA -0.423 61.563 62.100 -0.191 0.000 1.044 292 T CB 1.534 70.402 68.868 -0.000 0.000 1.184 292 T HN 0.769 nan 8.240 nan 0.000 0.477 293 D N 2.233 122.591 120.400 -0.070 0.000 2.395 293 D HA 0.182 4.822 4.640 -0.000 0.000 0.213 293 D C 0.261 176.557 176.300 -0.005 0.000 1.110 293 D CA 0.120 54.139 54.000 0.030 0.000 0.835 293 D CB 0.873 41.717 40.800 0.074 0.000 0.965 293 D HN 0.597 nan 8.370 nan 0.000 0.505 294 E N 0.909 121.082 120.200 -0.045 0.000 2.280 294 E HA 0.147 4.497 4.350 -0.000 0.000 0.264 294 E C 0.071 176.642 176.600 -0.048 0.000 1.064 294 E CA -0.418 55.944 56.400 -0.064 0.000 0.900 294 E CB 1.241 30.869 29.700 -0.121 0.000 1.123 294 E HN -0.057 nan 8.360 nan 0.000 0.418 295 E N 2.089 122.253 120.200 -0.059 0.000 1.979 295 E HA 0.143 4.493 4.350 -0.000 0.000 0.285 295 E C -0.286 176.252 176.600 -0.103 0.000 1.188 295 E CA 0.016 56.390 56.400 -0.043 0.000 1.214 295 E CB -0.294 29.385 29.700 -0.034 0.000 1.210 295 E HN 0.265 nan 8.360 nan 0.000 0.477 296 L N 1.070 122.203 121.223 -0.150 0.000 2.421 296 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 296 L C 0.609 177.284 176.870 -0.324 0.000 1.122 296 L CA -0.956 53.672 54.840 -0.353 0.000 0.804 296 L CB 1.042 42.696 42.059 -0.674 0.000 1.150 296 L HN 0.037 nan 8.230 nan 0.000 0.457 297 V N -1.952 117.694 119.914 -0.446 0.000 3.074 297 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 297 V C 0.980 176.755 176.094 -0.531 0.000 1.117 297 V CA -0.040 62.055 62.300 -0.341 0.000 1.014 297 V CB 1.569 33.300 31.823 -0.153 0.000 1.057 297 V HN 0.920 nan 8.190 nan 0.000 0.438 298 S N 2.286 117.776 115.700 -0.349 0.000 2.406 298 S HA -0.320 4.150 4.470 -0.000 0.000 0.242 298 S C 1.934 176.426 174.600 -0.179 0.000 1.079 298 S CA 3.296 61.395 58.200 -0.170 0.000 1.133 298 S CB -1.129 62.107 63.200 0.060 0.000 1.005 298 S HN 2.151 nan 8.310 nan 0.000 0.443 299 A N 1.444 124.140 122.820 -0.206 0.000 2.076 299 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 299 A C 1.875 179.278 177.584 -0.301 0.000 1.160 299 A CA 1.701 53.609 52.037 -0.214 0.000 0.653 299 A CB -0.827 18.061 19.000 -0.186 0.000 0.801 299 A HN 0.703 nan 8.150 nan 0.000 0.455 300 D N -0.995 119.118 120.400 -0.478 0.000 2.264 300 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 300 D C 0.855 176.744 176.300 -0.684 0.000 0.966 300 D CA 0.912 54.526 54.000 -0.643 0.000 0.864 300 D CB -0.232 40.033 40.800 -0.892 0.000 0.933 300 D HN 0.554 nan 8.370 nan 0.000 0.499 301 F N 0.704 120.465 119.950 -0.316 0.000 2.765 301 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 301 F C 1.260 176.949 175.800 -0.185 0.000 1.111 301 F CA -0.393 57.466 58.000 -0.234 0.000 1.359 301 F CB -0.157 38.710 39.000 -0.221 0.000 1.097 301 F HN -0.216 nan 8.300 nan 0.000 0.577 302 I N 1.556 122.071 120.570 -0.092 0.000 2.710 302 I HA -0.155 4.015 4.170 -0.000 0.000 0.286 302 I C 0.523 176.474 176.117 -0.276 0.000 1.181 302 I CA 0.435 61.645 61.300 -0.151 0.000 1.430 302 I CB 0.087 37.962 38.000 -0.209 0.000 1.367 302 I HN 0.285 nan 8.210 nan 0.000 0.577 303 N N 2.470 120.875 118.700 -0.492 0.000 2.850 303 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 303 N C -0.326 174.764 175.510 -0.699 0.000 1.060 303 N CA 0.870 53.203 53.050 -1.196 0.000 0.825 303 N CB -1.289 36.665 38.487 -0.888 0.000 1.132 303 N HN 0.637 nan 8.380 nan 0.000 0.564 304 D N 0.995 121.272 120.400 -0.206 0.000 2.380 304 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 304 D C 1.246 177.715 176.300 0.281 0.000 1.154 304 D CA -0.373 53.674 54.000 0.078 0.000 0.859 304 D CB 0.025 40.915 40.800 0.150 0.000 1.045 304 D HN 0.344 nan 8.370 nan 0.000 0.495 305 N N 2.940 121.812 118.700 0.286 0.000 2.550 305 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 305 N C 0.075 175.618 175.510 0.055 0.000 1.110 305 N CA -0.090 53.008 53.050 0.080 0.000 0.912 305 N CB 0.217 38.438 38.487 -0.442 0.000 0.968 305 N HN 0.071 nan 8.380 nan 0.000 0.448 306 R N 1.145 121.703 120.500 0.097 0.000 2.489 306 R HA 0.131 4.471 4.340 -0.000 0.000 0.287 306 R C 1.167 177.529 176.300 0.102 0.000 1.053 306 R CA -0.036 56.114 56.100 0.082 0.000 1.036 306 R CB 0.668 31.025 30.300 0.096 0.000 0.966 306 R HN 0.035 nan 8.270 nan 0.000 0.432 307 S N 0.421 116.157 115.700 0.060 0.000 2.402 307 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 307 S C 0.659 175.284 174.600 0.041 0.000 1.030 307 S CA 1.548 59.778 58.200 0.049 0.000 1.003 307 S CB -0.029 63.163 63.200 -0.012 0.000 0.813 307 S HN 0.628 nan 8.310 nan 0.000 0.477 308 S N -0.147 115.583 115.700 0.049 0.000 2.626 308 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 308 S C -1.331 173.334 174.600 0.108 0.000 1.175 308 S CA -0.684 57.548 58.200 0.053 0.000 0.982 308 S CB 1.790 64.981 63.200 -0.015 0.000 1.093 308 S HN 0.070 nan 8.310 nan 0.000 0.472 309 V N 7.519 127.515 119.914 0.136 0.000 2.284 309 V HA 0.525 4.645 4.120 -0.000 0.000 0.274 309 V C -0.723 175.524 176.094 0.256 0.000 1.023 309 V CA -0.622 61.791 62.300 0.189 0.000 0.808 309 V CB 0.337 32.259 31.823 0.165 0.000 1.035 309 V HN 0.934 nan 8.190 nan 0.000 0.445 310 Y N 5.237 125.637 120.300 0.167 0.000 2.811 310 Y HA 0.151 4.701 4.550 -0.000 0.000 0.334 310 Y C 0.532 176.587 175.900 0.258 0.000 1.247 310 Y CA 0.492 58.693 58.100 0.169 0.000 1.526 310 Y CB 0.606 39.157 38.460 0.152 0.000 1.284 310 Y HN 0.735 nan 8.280 nan 0.000 0.586 311 D N 4.534 124.737 120.400 -0.328 0.000 2.443 311 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 311 D C 0.523 176.443 176.300 -0.633 0.000 1.097 311 D CA 0.125 54.002 54.000 -0.205 0.000 0.865 311 D CB 1.638 42.495 40.800 0.095 0.000 1.034 311 D HN 0.798 nan 8.370 nan 0.000 0.511 312 S N 3.754 119.209 115.700 -0.408 0.000 2.348 312 S HA -0.128 4.341 4.470 -0.000 0.000 0.221 312 S C 1.767 176.312 174.600 -0.091 0.000 1.033 312 S CA 0.985 59.039 58.200 -0.243 0.000 1.010 312 S CB 0.175 63.459 63.200 0.139 0.000 0.891 312 S HN 0.422 nan 8.310 nan 0.000 0.442 313 K N 1.373 121.763 120.400 -0.017 0.000 2.002 313 K HA 0.017 4.337 4.320 -0.000 0.000 0.209 313 K C 2.388 178.995 176.600 0.012 0.000 1.048 313 K CA 1.281 57.577 56.287 0.016 0.000 0.930 313 K CB -1.021 31.500 32.500 0.034 0.000 0.714 313 K HN 0.438 nan 8.250 nan 0.000 0.438 314 A N 1.049 123.878 122.820 0.015 0.000 1.940 314 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 314 A C 2.357 179.942 177.584 0.002 0.000 1.176 314 A CA 2.263 54.315 52.037 0.025 0.000 0.631 314 A CB -0.841 18.191 19.000 0.053 0.000 0.814 314 A HN 0.332 nan 8.150 nan 0.000 0.446 315 T N 0.042 114.572 114.554 -0.041 0.000 2.770 315 T HA 0.029 4.379 4.350 -0.000 0.000 0.258 315 T C 1.850 176.580 174.700 0.051 0.000 1.039 315 T CA 1.186 63.293 62.100 0.010 0.000 1.143 315 T CB -0.345 68.535 68.868 0.020 0.000 0.866 315 T HN 0.350 nan 8.240 nan 0.000 0.428 316 L N 1.020 122.268 121.223 0.041 0.000 2.013 316 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 316 L C 2.838 179.741 176.870 0.055 0.000 1.073 316 L CA 1.555 56.429 54.840 0.057 0.000 0.753 316 L CB -0.604 41.487 42.059 0.055 0.000 0.890 316 L HN 0.341 nan 8.230 nan 0.000 0.432 317 Q N -0.447 119.381 119.800 0.045 0.000 2.297 317 Q HA -0.064 4.275 4.340 -0.000 0.000 0.204 317 Q C 0.527 176.557 176.000 0.049 0.000 0.962 317 Q CA 0.690 56.520 55.803 0.044 0.000 0.879 317 Q CB 0.066 28.826 28.738 0.038 0.000 0.947 317 Q HN 0.515 nan 8.270 nan 0.000 0.462 318 N N 0.998 119.732 118.700 0.056 0.000 2.535 318 N HA 0.182 4.922 4.740 -0.000 0.000 0.294 318 N C -0.963 174.598 175.510 0.085 0.000 1.408 318 N CA 0.043 53.130 53.050 0.061 0.000 0.927 318 N CB 0.502 39.020 38.487 0.051 0.000 1.276 318 N HN 0.170 nan 8.380 nan 0.000 0.505 319 N N 0.525 119.285 118.700 0.099 0.000 2.265 319 N HA 0.383 5.123 4.740 -0.000 0.000 0.300 319 N C -0.292 175.286 175.510 0.113 0.000 1.148 319 N CA -0.548 52.585 53.050 0.138 0.000 0.772 319 N CB 2.440 41.050 38.487 0.204 0.000 1.434 319 N HN -0.009 nan 8.380 nan 0.000 0.481 320 L N 2.919 124.205 121.223 0.104 0.000 2.540 320 L HA 0.053 4.393 4.340 -0.000 0.000 0.276 320 L C -0.645 176.272 176.870 0.079 0.000 1.212 320 L CA -0.886 53.990 54.840 0.061 0.000 0.893 320 L CB 0.298 42.366 42.059 0.014 0.000 1.138 320 L HN 0.451 nan 8.230 nan 0.000 0.491 321 P HA -0.093 nan 4.420 nan 0.000 0.214 321 P C 0.640 177.977 177.300 0.062 0.000 1.162 321 P CA 0.901 64.036 63.100 0.059 0.000 0.879 321 P CB 0.130 31.854 31.700 0.039 0.000 0.786 322 G N 0.625 109.449 108.800 0.040 0.000 2.807 322 G HA2 0.343 4.303 3.960 -0.000 0.000 0.316 322 G HA3 0.343 4.303 3.960 -0.000 0.000 0.316 322 G C -0.809 174.108 174.900 0.028 0.000 0.900 322 G CA 0.192 45.313 45.100 0.035 0.000 1.499 322 G HN 0.106 nan 8.290 nan 0.000 0.484 323 E N 1.197 121.438 120.200 0.069 0.000 2.347 323 E HA 0.394 4.744 4.350 -0.000 0.000 0.285 323 E C 0.096 176.788 176.600 0.153 0.000 0.925 323 E CA -0.645 55.774 56.400 0.032 0.000 0.779 323 E CB 1.495 31.167 29.700 -0.046 0.000 1.233 323 E HN 0.200 nan 8.360 nan 0.000 0.414 324 K N 2.395 122.834 120.400 0.064 0.000 2.440 324 K HA 0.325 4.645 4.320 -0.000 0.000 0.207 324 K C 0.974 177.685 176.600 0.185 0.000 1.112 324 K CA -0.164 56.274 56.287 0.250 0.000 1.036 324 K CB 0.933 33.524 32.500 0.151 0.000 0.935 324 K HN 0.211 nan 8.250 nan 0.000 0.564 325 R N -0.526 119.781 120.500 -0.323 0.000 2.610 325 R HA 0.186 4.526 4.340 -0.000 0.000 0.171 325 R C 0.007 175.753 176.300 -0.923 0.000 0.892 325 R CA 0.037 55.920 56.100 -0.361 0.000 1.086 325 R CB -0.348 29.878 30.300 -0.123 0.000 1.320 325 R HN -0.044 nan 8.270 nan 0.000 0.582 326 F N 2.596 121.957 119.950 -0.983 0.000 2.462 326 F HA 0.258 4.785 4.527 -0.000 0.000 0.360 326 F C -0.522 174.652 175.800 -1.043 0.000 1.134 326 F CA -0.018 57.504 58.000 -0.797 0.000 1.148 326 F CB 0.017 38.761 39.000 -0.426 0.000 1.147 326 F HN -0.172 nan 8.300 nan 0.000 0.550 327 F N 3.853 123.466 119.950 -0.563 0.000 2.654 327 F HA 0.561 5.088 4.527 -0.000 0.000 0.334 327 F C -0.415 175.215 175.800 -0.283 0.000 1.078 327 F CA -1.303 56.459 58.000 -0.397 0.000 0.986 327 F CB 1.541 40.243 39.000 -0.497 0.000 1.362 327 F HN 0.082 nan 8.300 nan 0.000 0.498 328 K N 0.886 121.396 120.400 0.183 0.000 2.482 328 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 328 K C -2.339 174.386 176.600 0.208 0.000 0.936 328 K CA -0.528 55.859 56.287 0.167 0.000 0.791 328 K CB 2.224 34.796 32.500 0.121 0.000 1.213 328 K HN 0.499 nan 8.250 nan 0.000 0.428 329 V N 3.900 123.939 119.914 0.208 0.000 2.483 329 V HA 0.361 4.481 4.120 -0.000 0.000 0.297 329 V C -0.608 175.553 176.094 0.112 0.000 1.027 329 V CA -0.955 61.474 62.300 0.215 0.000 0.855 329 V CB 1.715 33.675 31.823 0.228 0.000 0.995 329 V HN 0.538 nan 8.190 nan 0.000 0.424 330 V N 3.570 123.511 119.914 0.045 0.000 2.472 330 V HA 0.754 4.874 4.120 -0.000 0.000 0.290 330 V C 0.131 176.156 176.094 -0.116 0.000 1.037 330 V CA -0.041 62.201 62.300 -0.097 0.000 0.908 330 V CB 1.807 33.533 31.823 -0.163 0.000 0.985 330 V HN 0.911 nan 8.190 nan 0.000 0.454 331 S N 3.773 119.351 115.700 -0.202 0.000 2.543 331 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 331 S C -1.423 173.042 174.600 -0.225 0.000 1.148 331 S CA -0.649 57.477 58.200 -0.123 0.000 0.914 331 S CB 0.823 64.061 63.200 0.062 0.000 1.096 331 S HN 0.527 nan 8.310 nan 0.000 0.471 332 W N 3.086 124.270 121.300 -0.192 0.000 2.225 332 W HA 0.746 5.406 4.660 -0.000 0.000 0.377 332 W C -0.502 175.998 176.519 -0.032 0.000 1.418 332 W CA -0.177 56.961 57.345 -0.344 0.000 1.562 332 W CB 0.451 29.121 29.460 -1.317 0.000 1.297 332 W HN 0.712 nan 8.180 nan 0.000 0.686 333 Y N -1.719 118.569 120.300 -0.019 0.000 2.458 333 Y HA 0.176 4.726 4.550 -0.000 0.000 0.330 333 Y C -1.475 174.473 175.900 0.079 0.000 1.292 333 Y CA -1.899 56.218 58.100 0.028 0.000 1.262 333 Y CB 0.061 38.549 38.460 0.047 0.000 1.324 333 Y HN 0.344 nan 8.280 nan 0.000 0.468 334 D N 3.682 124.215 120.400 0.221 0.000 2.365 334 D HA 0.090 4.729 4.640 -0.000 0.000 0.237 334 D C 0.672 177.126 176.300 0.258 0.000 1.190 334 D CA 0.025 54.126 54.000 0.169 0.000 0.867 334 D CB 0.654 41.592 40.800 0.230 0.000 1.050 334 D HN 0.811 nan 8.370 nan 0.000 0.491 335 N N 3.133 121.907 118.700 0.124 0.000 2.430 335 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 335 N C 0.576 176.237 175.510 0.251 0.000 1.032 335 N CA 0.884 54.074 53.050 0.234 0.000 0.893 335 N CB 0.211 38.743 38.487 0.076 0.000 0.957 335 N HN 0.575 nan 8.380 nan 0.000 0.442 336 E N -0.792 119.575 120.200 0.278 0.000 2.290 336 E HA 0.031 4.381 4.350 -0.000 0.000 0.199 336 E C 1.382 178.187 176.600 0.340 0.000 0.912 336 E CA -0.268 56.308 56.400 0.293 0.000 0.924 336 E CB -0.036 29.865 29.700 0.335 0.000 0.901 336 E HN 0.347 nan 8.360 nan 0.000 0.487 337 W N 1.861 123.221 121.300 0.099 0.000 2.484 337 W HA -0.039 4.621 4.660 -0.000 0.000 0.320 337 W C 2.354 179.003 176.519 0.217 0.000 1.159 337 W CA 1.507 58.899 57.345 0.079 0.000 1.352 337 W CB -0.204 29.256 29.460 -0.001 0.000 1.185 337 W HN 0.043 nan 8.180 nan 0.000 0.470 338 A N 0.336 123.409 122.820 0.422 0.000 1.859 338 A HA -0.370 3.950 4.320 -0.000 0.000 0.218 338 A C 1.843 179.558 177.584 0.218 0.000 1.209 338 A CA 2.342 54.528 52.037 0.247 0.000 0.639 338 A CB -2.028 17.131 19.000 0.265 0.000 0.835 338 A HN 0.595 nan 8.150 nan 0.000 0.450 339 Y N 1.170 121.559 120.300 0.150 0.000 2.139 339 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 339 Y C 2.835 178.764 175.900 0.048 0.000 1.179 339 Y CA 2.078 60.234 58.100 0.093 0.000 1.161 339 Y CB -0.384 38.144 38.460 0.115 0.000 0.970 339 Y HN 0.310 nan 8.280 nan 0.000 0.511 340 S N -0.805 115.024 115.700 0.215 0.000 2.382 340 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 340 S C 1.712 176.212 174.600 -0.167 0.000 1.027 340 S CA 1.285 59.498 58.200 0.021 0.000 0.991 340 S CB -0.516 62.676 63.200 -0.014 0.000 0.823 340 S HN 0.636 nan 8.310 nan 0.000 0.469 341 H N 0.557 119.490 119.070 -0.228 0.000 2.457 341 H HA 0.078 4.634 4.556 -0.000 0.000 0.294 341 H C 2.064 177.263 175.328 -0.215 0.000 1.064 341 H CA 0.777 56.675 56.048 -0.250 0.000 1.330 341 H CB 0.161 29.766 29.762 -0.261 0.000 1.395 341 H HN 0.148 nan 8.280 nan 0.000 0.541 342 R N 0.440 120.855 120.500 -0.142 0.000 2.090 342 R HA -0.040 4.300 4.340 -0.000 0.000 0.228 342 R C 2.445 178.566 176.300 -0.299 0.000 1.110 342 R CA 0.303 56.263 56.100 -0.234 0.000 0.973 342 R CB -0.829 29.282 30.300 -0.316 0.000 0.869 342 R HN 0.158 nan 8.270 nan 0.000 0.440 343 V N 0.686 120.388 119.914 -0.353 0.000 2.295 343 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 343 V C 2.512 178.481 176.094 -0.208 0.000 1.049 343 V CA 1.503 63.633 62.300 -0.282 0.000 1.024 343 V CB -0.383 31.315 31.823 -0.208 0.000 0.648 343 V HN 0.008 nan 8.190 nan 0.000 0.447 344 V N 0.178 119.966 119.914 -0.209 0.000 2.332 344 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 344 V C 2.287 178.278 176.094 -0.172 0.000 1.055 344 V CA 2.249 64.430 62.300 -0.197 0.000 1.038 344 V CB -0.706 30.972 31.823 -0.241 0.000 0.651 344 V HN 0.591 nan 8.190 nan 0.000 0.450 345 D N -0.226 120.078 120.400 -0.160 0.000 2.104 345 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 345 D C 1.979 178.207 176.300 -0.120 0.000 0.994 345 D CA 1.278 55.202 54.000 -0.126 0.000 0.830 345 D CB -0.407 40.316 40.800 -0.127 0.000 0.959 345 D HN 0.322 nan 8.370 nan 0.000 0.452 346 L N 0.725 121.850 121.223 -0.164 0.000 2.012 346 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 346 L C 2.344 179.136 176.870 -0.130 0.000 1.073 346 L CA 1.299 56.043 54.840 -0.159 0.000 0.748 346 L CB -0.530 41.408 42.059 -0.200 0.000 0.891 346 L HN -0.115 nan 8.230 nan 0.000 0.431 347 V N -0.002 119.808 119.914 -0.173 0.000 2.219 347 V HA -0.382 3.738 4.120 -0.000 0.000 0.248 347 V C 2.680 178.607 176.094 -0.279 0.000 1.053 347 V CA 2.447 64.600 62.300 -0.246 0.000 1.009 347 V CB -0.653 31.021 31.823 -0.250 0.000 0.636 347 V HN 0.473 nan 8.190 nan 0.000 0.445 348 R N -1.146 119.230 120.500 -0.206 0.000 2.117 348 R HA -0.247 4.093 4.340 -0.000 0.000 0.243 348 R C 2.302 178.550 176.300 -0.085 0.000 1.143 348 R CA 2.309 58.310 56.100 -0.166 0.000 0.968 348 R CB -0.598 29.633 30.300 -0.115 0.000 0.863 348 R HN 0.725 nan 8.270 nan 0.000 0.444 349 Y N 0.536 120.742 120.300 -0.156 0.000 2.263 349 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 349 Y C 2.120 177.974 175.900 -0.076 0.000 1.130 349 Y CA 1.235 59.278 58.100 -0.095 0.000 1.179 349 Y CB -0.022 38.386 38.460 -0.086 0.000 0.998 349 Y HN -0.087 nan 8.280 nan 0.000 0.532 350 M N -0.258 119.320 119.600 -0.038 0.000 2.175 350 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 350 M C 2.400 178.678 176.300 -0.037 0.000 1.063 350 M CA 1.566 56.783 55.300 -0.138 0.000 1.119 350 M CB -0.321 32.122 32.600 -0.261 0.000 1.377 350 M HN 0.480 nan 8.290 nan 0.000 0.415 351 A N 0.114 122.821 122.820 -0.187 0.000 1.969 351 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 351 A C 2.281 179.821 177.584 -0.074 0.000 1.169 351 A CA 1.759 53.701 52.037 -0.159 0.000 0.635 351 A CB -0.762 18.044 19.000 -0.324 0.000 0.810 351 A HN 0.508 nan 8.150 nan 0.000 0.445 352 A N -0.138 122.601 122.820 -0.136 0.000 1.873 352 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 352 A C 2.042 179.546 177.584 -0.134 0.000 1.186 352 A CA 1.576 53.530 52.037 -0.139 0.000 0.616 352 A CB -0.316 18.572 19.000 -0.187 0.000 0.823 352 A HN 0.347 nan 8.150 nan 0.000 0.442 353 K N -0.111 120.180 120.400 -0.182 0.000 2.288 353 K HA -0.079 4.240 4.320 -0.000 0.000 0.201 353 K C 0.745 177.330 176.600 -0.025 0.000 1.048 353 K CA 1.145 57.363 56.287 -0.115 0.000 0.956 353 K CB -0.239 32.204 32.500 -0.095 0.000 0.746 353 K HN 0.409 nan 8.250 nan 0.000 0.461 354 D N 0.488 120.918 120.400 0.050 0.000 2.289 354 D HA 0.007 4.647 4.640 -0.000 0.000 0.207 354 D C 1.588 177.910 176.300 0.037 0.000 0.966 354 D CA 0.533 54.579 54.000 0.076 0.000 0.868 354 D CB 0.196 41.117 40.800 0.202 0.000 0.943 354 D HN 0.117 nan 8.370 nan 0.000 0.514 355 A N 0.477 123.306 122.820 0.015 0.000 2.021 355 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 355 A C 2.148 179.724 177.584 -0.014 0.000 1.163 355 A CA 1.283 53.322 52.037 0.003 0.000 0.676 355 A CB -0.241 18.755 19.000 -0.007 0.000 0.818 355 A HN 0.185 nan 8.150 nan 0.000 0.453 356 A N -0.396 122.407 122.820 -0.029 0.000 1.832 356 A HA 0.100 4.420 4.320 -0.000 0.000 0.214 356 A C 2.231 179.794 177.584 -0.033 0.000 1.204 356 A CA 1.974 53.990 52.037 -0.035 0.000 0.606 356 A CB -0.661 18.309 19.000 -0.051 0.000 0.849 356 A HN 0.440 nan 8.150 nan 0.000 0.445 357 S N -1.646 114.028 115.700 -0.043 0.000 3.171 357 S HA 0.467 4.937 4.470 -0.000 0.000 0.170 357 S C 0.682 175.265 174.600 -0.028 0.000 0.773 357 S CA 0.221 58.394 58.200 -0.045 0.000 1.114 357 S CB -0.077 63.078 63.200 -0.076 0.000 0.657 357 S HN 1.008 nan 8.310 nan 0.000 0.624 358 S N 0.000 115.679 115.700 -0.035 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 358 S CB 0.000 63.203 63.200 0.005 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517