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 3fas_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRTVVVTTIM ESPYVMYKKN HEMFEGNDKY EGYCVDLASE IAKHIGIKYK DATA SEQUENCE IAIVPDGKYG ARDADTKIWN GMVGELVYGK AEIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLAKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVYEKMWTYM RSAEPSVFTR TTAEGVARVR KSKGKFAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGV ATPKGSSLRT PVNLAVLKLS EAGVLDKLKN DATA SEQUENCE KWWYDKGEcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 R N 1.060 121.569 120.500 0.015 0.000 2.707 2 R HA 0.544 4.884 4.340 0.000 0.000 0.270 2 R C -1.023 175.291 176.300 0.022 0.000 1.083 2 R CA 0.341 56.450 56.100 0.015 0.000 1.182 2 R CB 0.151 30.459 30.300 0.014 0.000 1.084 2 R HN 0.083 nan 8.270 nan 0.000 0.528 3 T N 2.206 116.771 114.554 0.019 0.000 2.747 3 T HA 0.189 4.539 4.350 0.000 0.000 0.301 3 T C -0.072 174.651 174.700 0.039 0.000 0.952 3 T CA -0.591 61.524 62.100 0.025 0.000 0.983 3 T CB 0.880 69.751 68.868 0.004 0.000 0.930 3 T HN 0.332 nan 8.240 nan 0.000 0.494 4 V N 4.893 124.848 119.914 0.068 0.000 2.508 4 V HA 0.103 4.223 4.120 0.000 0.000 0.281 4 V C 0.602 176.741 176.094 0.074 0.000 1.041 4 V CA -0.529 61.808 62.300 0.063 0.000 1.016 4 V CB 1.013 32.876 31.823 0.066 0.000 0.984 4 V HN 0.624 nan 8.190 nan 0.000 0.478 5 V N 6.587 126.524 119.914 0.038 0.000 2.427 5 V HA 0.164 4.284 4.120 0.000 0.000 0.268 5 V C 0.175 176.278 176.094 0.015 0.000 1.046 5 V CA -0.157 62.161 62.300 0.030 0.000 0.970 5 V CB 1.292 33.123 31.823 0.012 0.000 1.001 5 V HN 0.607 nan 8.190 nan 0.000 0.476 6 V N 4.680 124.611 119.914 0.028 0.000 2.347 6 V HA 0.282 4.402 4.120 0.000 0.000 0.280 6 V C 0.504 176.568 176.094 -0.050 0.000 1.021 6 V CA -0.228 62.062 62.300 -0.017 0.000 0.847 6 V CB 1.671 33.493 31.823 -0.002 0.000 0.990 6 V HN 0.923 nan 8.190 nan 0.000 0.444 7 T N 4.063 118.573 114.554 -0.074 0.000 2.889 7 T HA 0.541 4.891 4.350 0.000 0.000 0.291 7 T C -0.091 174.532 174.700 -0.129 0.000 0.995 7 T CA 0.287 62.330 62.100 -0.095 0.000 1.092 7 T CB 1.065 69.882 68.868 -0.084 0.000 0.954 7 T HN 0.928 nan 8.240 nan 0.000 0.506 8 T N 3.326 117.780 114.554 -0.166 0.000 2.671 8 T HA 0.658 5.008 4.350 0.000 0.000 0.300 8 T C -1.807 172.744 174.700 -0.248 0.000 1.238 8 T CA -0.666 61.310 62.100 -0.206 0.000 1.020 8 T CB 1.054 69.790 68.868 -0.220 0.000 1.503 8 T HN 0.670 nan 8.240 nan 0.000 0.497 9 I N 1.636 122.037 120.570 -0.282 0.000 2.686 9 I HA 0.616 4.786 4.170 0.000 0.000 0.295 9 I C -0.983 174.974 176.117 -0.267 0.000 1.114 9 I CA -1.163 59.950 61.300 -0.311 0.000 1.038 9 I CB 1.967 39.675 38.000 -0.487 0.000 1.238 9 I HN 0.752 nan 8.210 nan 0.000 0.420 10 M N 6.330 125.786 119.600 -0.240 0.000 2.292 10 M HA 0.257 4.737 4.480 0.000 0.000 0.342 10 M C -0.909 175.314 176.300 -0.129 0.000 1.538 10 M CA 0.777 55.950 55.300 -0.212 0.000 1.163 10 M CB -0.377 32.093 32.600 -0.217 0.000 1.823 10 M HN 0.459 nan 8.290 nan 0.000 0.462 11 E N 2.632 122.776 120.200 -0.093 0.000 2.415 11 E HA 0.376 4.726 4.350 0.000 0.000 0.302 11 E C -1.478 175.108 176.600 -0.023 0.000 0.907 11 E CA -0.182 56.220 56.400 0.003 0.000 0.798 11 E CB 1.252 30.998 29.700 0.077 0.000 1.315 11 E HN 0.607 nan 8.360 nan 0.000 0.396 12 S N 5.605 121.258 115.700 -0.079 0.000 2.565 12 S HA 0.314 4.785 4.470 0.000 0.000 0.276 12 S C -1.938 172.278 174.600 -0.640 0.000 1.326 12 S CA -0.873 57.138 58.200 -0.314 0.000 1.045 12 S CB 1.027 64.129 63.200 -0.163 0.000 0.918 12 S HN 0.483 nan 8.310 nan 0.000 0.505 13 P HA 0.206 nan 4.420 nan 0.000 0.254 13 P C -0.175 176.596 177.300 -0.882 0.000 1.620 13 P CA -0.058 62.356 63.100 -1.142 0.000 1.050 13 P CB -0.075 30.702 31.700 -1.538 0.000 1.539 14 Y N -0.080 119.949 120.300 -0.451 0.000 2.206 14 Y HA 0.044 4.593 4.550 -0.000 0.000 0.292 14 Y C 1.369 177.069 175.900 -0.333 0.000 1.123 14 Y CA 0.977 58.913 58.100 -0.273 0.000 1.142 14 Y CB 0.018 38.409 38.460 -0.116 0.000 1.006 14 Y HN -0.256 nan 8.280 nan 0.000 0.518 15 V N 1.491 121.312 119.914 -0.156 0.000 2.524 15 V HA 0.365 4.485 4.120 0.000 0.000 0.297 15 V C -0.641 175.324 176.094 -0.214 0.000 1.035 15 V CA -0.856 61.311 62.300 -0.222 0.000 0.867 15 V CB 1.575 33.243 31.823 -0.257 0.000 1.004 15 V HN 0.094 nan 8.190 nan 0.000 0.426 16 M N 3.433 122.927 119.600 -0.178 0.000 2.550 16 M HA 0.596 5.076 4.480 0.000 0.000 0.292 16 M C -1.427 174.866 176.300 -0.012 0.000 1.221 16 M CA -0.793 54.436 55.300 -0.118 0.000 0.873 16 M CB 2.738 35.284 32.600 -0.091 0.000 1.727 16 M HN 0.443 nan 8.290 nan 0.000 0.459 17 Y N 1.936 122.220 120.300 -0.027 0.000 2.442 17 Y HA 0.170 4.720 4.550 -0.000 0.000 0.330 17 Y C 0.569 176.448 175.900 -0.035 0.000 1.129 17 Y CA -0.030 57.998 58.100 -0.121 0.000 1.365 17 Y CB 0.322 38.534 38.460 -0.413 0.000 1.233 17 Y HN 0.436 nan 8.280 nan 0.000 0.529 18 K N 2.451 122.934 120.400 0.139 0.000 2.336 18 K HA -0.012 4.308 4.320 0.000 0.000 0.262 18 K C 0.189 176.896 176.600 0.178 0.000 0.992 18 K CA -0.391 55.941 56.287 0.074 0.000 0.927 18 K CB 0.444 32.850 32.500 -0.158 0.000 0.956 18 K HN 0.519 nan 8.250 nan 0.000 0.495 19 K N 2.237 122.729 120.400 0.152 0.000 2.484 19 K HA -0.135 4.185 4.320 0.000 0.000 0.280 19 K C -0.434 176.282 176.600 0.193 0.000 1.013 19 K CA 0.289 56.673 56.287 0.162 0.000 1.029 19 K CB 0.150 32.725 32.500 0.125 0.000 0.902 19 K HN 0.551 nan 8.250 nan 0.000 0.481 20 N N 2.265 121.039 118.700 0.124 0.000 2.754 20 N HA -0.208 4.532 4.740 0.000 0.000 0.248 20 N C 0.271 175.847 175.510 0.109 0.000 1.093 20 N CA 1.393 54.468 53.050 0.042 0.000 0.699 20 N CB -1.971 36.559 38.487 0.072 0.000 1.016 20 N HN 0.873 nan 8.380 nan 0.000 0.552 21 H N 0.181 119.303 119.070 0.086 0.000 2.460 21 H HA -0.112 4.445 4.556 0.000 0.000 0.297 21 H C 1.660 177.006 175.328 0.029 0.000 1.103 21 H CA 1.717 57.798 56.048 0.056 0.000 1.292 21 H CB 0.050 29.668 29.762 -0.239 0.000 1.376 21 H HN 0.462 nan 8.280 nan 0.000 0.531 22 E N 1.933 121.831 120.200 -0.503 0.000 2.409 22 E HA -0.199 4.151 4.350 0.000 0.000 0.198 22 E C 1.967 178.478 176.600 -0.149 0.000 1.024 22 E CA 1.292 57.509 56.400 -0.305 0.000 0.861 22 E CB -0.421 29.054 29.700 -0.376 0.000 0.788 22 E HN 0.893 nan 8.360 nan 0.000 0.521 23 M N -1.162 118.352 119.600 -0.144 0.000 2.541 23 M HA 0.246 4.726 4.480 0.000 0.000 0.252 23 M C -0.179 175.938 176.300 -0.305 0.000 1.125 23 M CA 0.218 55.369 55.300 -0.248 0.000 1.091 23 M CB 0.040 32.424 32.600 -0.360 0.000 1.420 23 M HN -0.202 nan 8.290 nan 0.000 0.486 24 F N 1.759 121.667 119.950 -0.071 0.000 2.408 24 F HA 0.486 5.013 4.527 0.000 0.000 0.325 24 F C 0.325 176.094 175.800 -0.052 0.000 1.082 24 F CA -0.644 57.326 58.000 -0.050 0.000 1.032 24 F CB 0.860 39.835 39.000 -0.042 0.000 1.259 24 F HN 0.033 nan 8.300 nan 0.000 0.503 25 E N 0.084 120.389 120.200 0.175 0.000 2.212 25 E HA 0.491 4.841 4.350 0.000 0.000 0.268 25 E C 0.370 177.016 176.600 0.076 0.000 0.902 25 E CA -0.342 56.108 56.400 0.084 0.000 0.779 25 E CB 1.906 31.634 29.700 0.048 0.000 1.172 25 E HN 0.773 nan 8.360 nan 0.000 0.409 26 G N 3.298 112.135 108.800 0.061 0.000 2.611 26 G HA2 -0.407 3.553 3.960 0.000 0.000 0.301 26 G HA3 -0.407 3.553 3.960 0.000 0.000 0.301 26 G C 0.738 175.706 174.900 0.113 0.000 1.233 26 G CA 0.554 45.701 45.100 0.078 0.000 0.993 26 G HN 0.623 nan 8.290 nan 0.000 0.553 27 N N 1.706 120.469 118.700 0.104 0.000 2.272 27 N HA -0.038 4.703 4.740 0.000 0.000 0.185 27 N C 1.539 177.130 175.510 0.136 0.000 1.014 27 N CA 1.578 54.732 53.050 0.173 0.000 0.870 27 N CB -0.304 38.193 38.487 0.017 0.000 0.975 27 N HN 0.574 nan 8.380 nan 0.000 0.433 28 D N 0.423 120.850 120.400 0.045 0.000 2.363 28 D HA -0.029 4.611 4.640 0.000 0.000 0.226 28 D C 1.254 177.421 176.300 -0.222 0.000 1.020 28 D CA 0.366 54.350 54.000 -0.026 0.000 0.892 28 D CB 0.126 40.985 40.800 0.098 0.000 0.900 28 D HN 0.370 nan 8.370 nan 0.000 0.531 29 K N -0.101 120.159 120.400 -0.233 0.000 2.283 29 K HA -0.068 4.252 4.320 0.000 0.000 0.202 29 K C 0.138 176.479 176.600 -0.433 0.000 1.048 29 K CA 0.683 56.739 56.287 -0.384 0.000 0.948 29 K CB 0.217 32.371 32.500 -0.577 0.000 0.742 29 K HN 0.171 nan 8.250 nan 0.000 0.458 30 Y N 0.843 121.129 120.300 -0.023 0.000 2.528 30 Y HA 0.247 4.797 4.550 -0.000 0.000 0.335 30 Y C 0.075 175.923 175.900 -0.087 0.000 1.093 30 Y CA -1.317 56.752 58.100 -0.053 0.000 1.134 30 Y CB 1.367 39.781 38.460 -0.077 0.000 1.253 30 Y HN 0.002 nan 8.280 nan 0.000 0.478 31 E N -0.001 120.234 120.200 0.059 0.000 2.413 31 E HA 0.816 5.166 4.350 0.000 0.000 0.277 31 E C -0.723 175.670 176.600 -0.345 0.000 0.958 31 E CA -1.177 55.206 56.400 -0.029 0.000 0.779 31 E CB 2.580 32.353 29.700 0.121 0.000 1.278 31 E HN 0.904 nan 8.360 nan 0.000 0.456 32 G N 0.113 108.436 108.800 -0.795 0.000 2.359 32 G HA2 -0.144 3.816 3.960 0.000 0.000 0.303 32 G HA3 -0.144 3.816 3.960 0.000 0.000 0.303 32 G C -0.569 173.519 174.900 -1.353 0.000 1.293 32 G CA -0.317 43.759 45.100 -1.707 0.000 0.964 32 G HN 0.662 nan 8.290 nan 0.000 0.531 33 Y N -0.211 119.223 120.300 -1.443 0.000 2.128 33 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 33 Y C 2.967 178.748 175.900 -0.198 0.000 1.154 33 Y CA 3.139 60.885 58.100 -0.589 0.000 1.149 33 Y CB -0.235 38.103 38.460 -0.202 0.000 0.976 33 Y HN 0.535 nan 8.280 nan 0.000 0.505 34 C N -1.033 118.312 119.300 0.076 0.000 2.464 34 C HA -0.045 4.415 4.460 0.000 0.000 0.278 34 C C 2.675 177.586 174.990 -0.132 0.000 1.375 34 C CA 0.672 59.700 59.018 0.016 0.000 1.761 34 C CB -0.983 26.808 27.740 0.085 0.000 1.944 34 C HN 0.514 nan 8.230 nan 0.000 0.509 35 V N 1.359 121.181 119.914 -0.152 0.000 2.295 35 V HA -0.200 3.920 4.120 0.000 0.000 0.246 35 V C 2.112 178.170 176.094 -0.060 0.000 1.049 35 V CA 2.203 64.450 62.300 -0.088 0.000 1.024 35 V CB -0.660 31.125 31.823 -0.063 0.000 0.648 35 V HN 0.447 nan 8.190 nan 0.000 0.447 36 D N -0.077 120.277 120.400 -0.078 0.000 2.117 36 D HA -0.136 4.504 4.640 0.000 0.000 0.197 36 D C 1.960 178.175 176.300 -0.141 0.000 0.987 36 D CA 1.050 55.025 54.000 -0.041 0.000 0.829 36 D CB -0.326 40.509 40.800 0.058 0.000 0.961 36 D HN 0.329 nan 8.370 nan 0.000 0.460 37 L N 0.946 122.011 121.223 -0.263 0.000 2.046 37 L HA -0.072 4.268 4.340 0.000 0.000 0.208 37 L C 2.103 178.826 176.870 -0.245 0.000 1.077 37 L CA 1.640 56.302 54.840 -0.297 0.000 0.747 37 L CB -0.785 41.018 42.059 -0.426 0.000 0.896 37 L HN -0.027 nan 8.230 nan 0.000 0.432 38 A N -1.483 121.186 122.820 -0.252 0.000 1.908 38 A HA -0.204 4.116 4.320 0.000 0.000 0.218 38 A C 2.390 179.735 177.584 -0.398 0.000 1.181 38 A CA 2.063 53.880 52.037 -0.366 0.000 0.627 38 A CB -0.975 17.802 19.000 -0.372 0.000 0.818 38 A HN 0.530 nan 8.150 nan 0.000 0.445 39 S N -0.253 115.349 115.700 -0.164 0.000 2.368 39 S HA -0.137 4.333 4.470 0.000 0.000 0.225 39 S C 1.916 176.472 174.600 -0.073 0.000 1.030 39 S CA 1.325 59.512 58.200 -0.023 0.000 0.999 39 S CB -0.287 62.951 63.200 0.063 0.000 0.844 39 S HN 0.599 nan 8.310 nan 0.000 0.459 40 E N 1.043 121.186 120.200 -0.095 0.000 2.047 40 E HA -0.051 4.299 4.350 0.000 0.000 0.191 40 E C 2.103 178.669 176.600 -0.056 0.000 0.987 40 E CA 0.796 57.143 56.400 -0.087 0.000 0.799 40 E CB -0.370 29.299 29.700 -0.051 0.000 0.752 40 E HN 0.506 nan 8.360 nan 0.000 0.449 41 I N 1.168 121.694 120.570 -0.073 0.000 2.179 41 I HA -0.248 3.922 4.170 0.000 0.000 0.242 41 I C 2.545 178.631 176.117 -0.053 0.000 1.088 41 I CA 1.047 62.325 61.300 -0.037 0.000 1.357 41 I CB -0.355 37.576 38.000 -0.115 0.000 1.051 41 I HN -0.002 nan 8.210 nan 0.000 0.409 42 A N 0.755 123.485 122.820 -0.149 0.000 1.933 42 A HA -0.272 4.048 4.320 0.000 0.000 0.218 42 A C 2.398 179.978 177.584 -0.006 0.000 1.175 42 A CA 1.974 53.956 52.037 -0.092 0.000 0.628 42 A CB -0.550 18.374 19.000 -0.127 0.000 0.814 42 A HN 0.387 nan 8.150 nan 0.000 0.444 43 K N -1.359 119.018 120.400 -0.038 0.000 2.026 43 K HA -0.230 4.090 4.320 0.000 0.000 0.208 43 K C 2.004 178.560 176.600 -0.073 0.000 1.048 43 K CA 1.602 57.845 56.287 -0.072 0.000 0.929 43 K CB -0.345 32.060 32.500 -0.158 0.000 0.713 43 K HN 0.591 nan 8.250 nan 0.000 0.439 44 H N 0.727 119.787 119.070 -0.015 0.000 2.357 44 H HA -0.093 4.463 4.556 0.000 0.000 0.301 44 H C 2.112 177.433 175.328 -0.012 0.000 1.082 44 H CA 1.777 57.817 56.048 -0.014 0.000 1.342 44 H CB -0.033 29.716 29.762 -0.021 0.000 1.389 44 H HN 0.481 nan 8.280 nan 0.000 0.511 45 I N -3.068 117.566 120.570 0.107 0.000 3.603 45 I HA 0.292 4.462 4.170 0.000 0.000 0.297 45 I C 0.984 177.124 176.117 0.038 0.000 1.269 45 I CA 0.682 62.014 61.300 0.055 0.000 1.361 45 I CB 0.406 38.421 38.000 0.025 0.000 1.063 45 I HN 0.162 nan 8.210 nan 0.000 0.448 46 G N 3.574 112.397 108.800 0.038 0.000 2.341 46 G HA2 -0.218 3.742 3.960 0.000 0.000 0.278 46 G HA3 -0.218 3.742 3.960 0.000 0.000 0.278 46 G C -0.200 174.725 174.900 0.041 0.000 1.111 46 G CA 0.398 45.519 45.100 0.035 0.000 0.982 46 G HN 0.802 nan 8.290 nan 0.000 0.502 47 I N -3.452 117.152 120.570 0.057 0.000 2.740 47 I HA 0.839 5.009 4.170 0.000 0.000 0.303 47 I C -0.023 176.182 176.117 0.147 0.000 1.044 47 I CA -1.687 59.661 61.300 0.080 0.000 1.064 47 I CB 1.751 39.791 38.000 0.066 0.000 1.249 47 I HN -0.046 nan 8.210 nan 0.000 0.433 48 K N 3.598 124.069 120.400 0.119 0.000 2.144 48 K HA 0.546 4.866 4.320 0.000 0.000 0.270 48 K C -1.417 175.289 176.600 0.177 0.000 1.005 48 K CA -0.395 55.957 56.287 0.108 0.000 0.932 48 K CB 1.299 33.814 32.500 0.024 0.000 1.021 48 K HN 0.686 nan 8.250 nan 0.000 0.462 49 Y N -1.228 119.069 120.300 -0.003 0.000 2.597 49 Y HA 0.609 5.159 4.550 0.000 0.000 0.340 49 Y C -1.343 174.557 175.900 0.001 0.000 1.097 49 Y CA -1.486 56.609 58.100 -0.008 0.000 1.037 49 Y CB 1.409 39.857 38.460 -0.019 0.000 1.305 49 Y HN 0.289 nan 8.280 nan 0.000 0.463 50 K N 2.611 123.051 120.400 0.066 0.000 2.507 50 K HA 0.541 4.861 4.320 0.000 0.000 0.252 50 K C -1.716 174.942 176.600 0.096 0.000 0.943 50 K CA -0.521 55.773 56.287 0.010 0.000 0.808 50 K CB 1.172 33.676 32.500 0.007 0.000 1.142 50 K HN 0.831 nan 8.250 nan 0.000 0.426 51 I N 3.433 124.060 120.570 0.096 0.000 2.533 51 I HA 0.252 4.422 4.170 0.000 0.000 0.284 51 I C -0.092 176.018 176.117 -0.012 0.000 1.109 51 I CA -0.070 61.246 61.300 0.026 0.000 1.412 51 I CB 1.129 39.096 38.000 -0.055 0.000 1.396 51 I HN 0.723 nan 8.210 nan 0.000 0.543 52 A N 8.275 131.062 122.820 -0.054 0.000 2.363 52 A HA 0.547 4.867 4.320 0.000 0.000 0.296 52 A C -0.389 177.137 177.584 -0.098 0.000 1.237 52 A CA -0.630 51.382 52.037 -0.042 0.000 0.773 52 A CB 0.450 19.441 19.000 -0.014 0.000 1.153 52 A HN 0.491 nan 8.150 nan 0.000 0.473 53 I N 2.567 123.068 120.570 -0.115 0.000 2.618 53 I HA 0.002 4.172 4.170 0.000 0.000 0.284 53 I C 1.041 177.101 176.117 -0.095 0.000 1.146 53 I CA 0.130 61.339 61.300 -0.151 0.000 1.425 53 I CB 1.018 38.930 38.000 -0.147 0.000 1.383 53 I HN 0.409 nan 8.210 nan 0.000 0.562 54 V N 10.392 130.237 119.914 -0.116 0.000 2.539 54 V HA -0.018 4.102 4.120 0.000 0.000 0.300 54 V C -1.136 174.927 176.094 -0.052 0.000 1.019 54 V CA -0.504 61.747 62.300 -0.082 0.000 1.160 54 V CB 0.614 32.372 31.823 -0.109 0.000 0.901 54 V HN 0.661 nan 8.190 nan 0.000 0.481 55 P HA -0.138 nan 4.420 nan 0.000 0.216 55 P C 0.972 178.270 177.300 -0.004 0.000 1.153 55 P CA 1.637 64.734 63.100 -0.006 0.000 0.858 55 P CB 0.063 31.767 31.700 0.006 0.000 0.789 56 D N -1.929 118.470 120.400 -0.003 0.000 2.349 56 D HA 0.069 4.709 4.640 0.000 0.000 0.224 56 D C 1.325 177.622 176.300 -0.005 0.000 1.029 56 D CA 0.682 54.685 54.000 0.005 0.000 0.879 56 D CB -1.101 39.712 40.800 0.021 0.000 0.906 56 D HN 0.199 nan 8.370 nan 0.000 0.528 57 G N 0.138 108.916 108.800 -0.037 0.000 2.160 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.251 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.251 57 G C 0.028 174.882 174.900 -0.078 0.000 1.008 57 G CA 0.459 45.520 45.100 -0.064 0.000 0.724 57 G HN 0.509 nan 8.290 nan 0.000 0.514 58 K N -1.624 118.736 120.400 -0.067 0.000 2.281 58 K HA 0.615 4.935 4.320 0.000 0.000 0.242 58 K C 0.649 177.197 176.600 -0.087 0.000 0.971 58 K CA -1.086 55.195 56.287 -0.011 0.000 0.834 58 K CB 1.232 33.773 32.500 0.068 0.000 1.181 58 K HN 0.002 nan 8.250 nan 0.000 0.435 59 Y N 0.585 120.911 120.300 0.043 0.000 2.130 59 Y HA 0.054 4.604 4.550 -0.000 0.000 0.287 59 Y C 1.161 177.109 175.900 0.080 0.000 1.124 59 Y CA 1.259 59.382 58.100 0.038 0.000 1.118 59 Y CB 0.431 38.911 38.460 0.035 0.000 0.994 59 Y HN 0.778 nan 8.280 nan 0.000 0.497 60 G N -0.857 108.116 108.800 0.289 0.000 2.196 60 G HA2 0.484 4.444 3.960 0.000 0.000 0.215 60 G HA3 0.484 4.444 3.960 0.000 0.000 0.215 60 G C -1.787 173.339 174.900 0.377 0.000 1.640 60 G CA -0.464 44.819 45.100 0.306 0.000 0.946 60 G HN 0.450 nan 8.290 nan 0.000 0.710 61 A N 2.327 125.338 122.820 0.319 0.000 2.587 61 A HA 0.943 5.263 4.320 0.000 0.000 0.293 61 A C -0.294 177.160 177.584 -0.217 0.000 1.087 61 A CA -0.807 51.300 52.037 0.117 0.000 0.692 61 A CB 1.847 20.867 19.000 0.034 0.000 1.291 61 A HN 1.011 nan 8.150 nan 0.000 0.407 62 R N 1.213 121.262 120.500 -0.752 0.000 2.265 62 R HA 0.255 4.595 4.340 0.000 0.000 0.319 62 R C -0.985 175.040 176.300 -0.459 0.000 1.006 62 R CA -0.501 54.988 56.100 -1.018 0.000 0.880 62 R CB 0.784 30.105 30.300 -1.632 0.000 1.077 62 R HN 0.862 nan 8.270 nan 0.000 0.454 63 D N 3.107 123.322 120.400 -0.308 0.000 2.425 63 D HA 0.007 4.648 4.640 0.000 0.000 0.247 63 D C 0.642 176.849 176.300 -0.155 0.000 1.147 63 D CA 0.234 54.133 54.000 -0.168 0.000 0.879 63 D CB 1.605 42.343 40.800 -0.104 0.000 1.179 63 D HN 0.688 nan 8.370 nan 0.000 0.456 64 A N 4.142 126.898 122.820 -0.107 0.000 2.015 64 A HA -0.184 4.136 4.320 0.000 0.000 0.219 64 A C 1.449 178.997 177.584 -0.060 0.000 1.163 64 A CA 1.539 53.527 52.037 -0.081 0.000 0.646 64 A CB -0.053 18.917 19.000 -0.050 0.000 0.806 64 A HN 0.628 nan 8.150 nan 0.000 0.448 65 D N -0.980 119.389 120.400 -0.052 0.000 2.214 65 D HA -0.033 4.607 4.640 0.000 0.000 0.217 65 D C 2.152 178.431 176.300 -0.035 0.000 0.973 65 D CA 1.863 55.842 54.000 -0.035 0.000 0.880 65 D CB -0.681 40.103 40.800 -0.027 0.000 1.031 65 D HN 0.506 nan 8.370 nan 0.000 0.468 66 T N -1.831 112.698 114.554 -0.042 0.000 3.067 66 T HA 0.066 4.416 4.350 0.000 0.000 0.257 66 T C 0.828 175.507 174.700 -0.034 0.000 1.105 66 T CA 0.089 62.169 62.100 -0.033 0.000 1.104 66 T CB -0.178 68.671 68.868 -0.032 0.000 0.925 66 T HN 0.045 nan 8.240 nan 0.000 0.498 67 K N 0.709 121.064 120.400 -0.074 0.000 3.209 67 K HA -0.136 4.184 4.320 0.000 0.000 0.289 67 K C -0.347 176.195 176.600 -0.096 0.000 1.191 67 K CA 0.534 56.753 56.287 -0.112 0.000 0.851 67 K CB -2.218 30.253 32.500 -0.048 0.000 1.242 67 K HN 0.561 nan 8.250 nan 0.000 0.480 68 I N 0.618 121.154 120.570 -0.057 0.000 2.395 68 I HA 0.137 4.307 4.170 0.000 0.000 0.289 68 I C 0.638 176.777 176.117 0.036 0.000 1.023 68 I CA -0.521 60.828 61.300 0.083 0.000 1.350 68 I CB 0.411 38.432 38.000 0.035 0.000 1.409 68 I HN -0.007 nan 8.210 nan 0.000 0.507 69 W N 6.165 127.631 121.300 0.277 0.000 2.287 69 W HA 0.186 4.847 4.660 0.001 0.000 0.313 69 W C 0.493 177.139 176.519 0.210 0.000 1.267 69 W CA -0.177 57.281 57.345 0.189 0.000 1.201 69 W CB 0.550 30.065 29.460 0.091 0.000 1.196 69 W HN 0.519 nan 8.180 nan 0.000 0.536 70 N N 1.755 120.662 118.700 0.345 0.000 2.604 70 N HA 0.780 5.520 4.740 0.000 0.000 0.297 70 N C 0.601 176.245 175.510 0.224 0.000 1.266 70 N CA 0.108 53.298 53.050 0.234 0.000 0.961 70 N CB 0.048 38.613 38.487 0.130 0.000 1.166 70 N HN 0.694 nan 8.380 nan 0.000 0.601 71 G N -0.818 108.062 108.800 0.135 0.000 2.601 71 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 71 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 71 G C 0.642 175.573 174.900 0.051 0.000 1.294 71 G CA 0.469 45.617 45.100 0.080 0.000 0.912 71 G HN 0.667 nan 8.290 nan 0.000 0.574 72 M N -0.513 119.086 119.600 -0.003 0.000 2.159 72 M HA -0.100 4.381 4.480 0.000 0.000 0.263 72 M C 2.789 179.064 176.300 -0.041 0.000 1.063 72 M CA 1.985 57.261 55.300 -0.040 0.000 1.110 72 M CB -0.535 32.017 32.600 -0.079 0.000 1.374 72 M HN 0.391 nan 8.290 nan 0.000 0.411 73 V N 0.303 120.212 119.914 -0.008 0.000 2.287 73 V HA -0.223 3.897 4.120 0.000 0.000 0.248 73 V C 2.590 178.609 176.094 -0.125 0.000 1.053 73 V CA 2.250 64.481 62.300 -0.116 0.000 1.027 73 V CB -1.719 30.038 31.823 -0.110 0.000 0.646 73 V HN 0.631 nan 8.190 nan 0.000 0.447 74 G N -0.437 108.413 108.800 0.083 0.000 2.442 74 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 74 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 74 G C 1.457 176.431 174.900 0.123 0.000 1.141 74 G CA 0.689 45.903 45.100 0.189 0.000 0.763 74 G HN 0.491 nan 8.290 nan 0.000 0.554 75 E N 0.459 120.697 120.200 0.063 0.000 2.110 75 E HA -0.064 4.286 4.350 0.000 0.000 0.193 75 E C 2.676 179.257 176.600 -0.032 0.000 0.988 75 E CA 0.535 56.957 56.400 0.036 0.000 0.804 75 E CB -0.311 29.388 29.700 -0.001 0.000 0.745 75 E HN 0.471 nan 8.360 nan 0.000 0.458 76 L N 0.116 121.272 121.223 -0.113 0.000 2.044 76 L HA -0.117 4.223 4.340 0.000 0.000 0.205 76 L C 2.576 179.310 176.870 -0.227 0.000 1.075 76 L CA 0.640 55.379 54.840 -0.169 0.000 0.747 76 L CB -0.548 41.373 42.059 -0.229 0.000 0.903 76 L HN -0.033 nan 8.230 nan 0.000 0.435 77 V N -0.937 118.760 119.914 -0.362 0.000 2.332 77 V HA -0.293 3.827 4.120 0.000 0.000 0.248 77 V C 1.820 177.594 176.094 -0.534 0.000 1.055 77 V CA 1.773 63.741 62.300 -0.554 0.000 1.038 77 V CB -0.619 30.689 31.823 -0.858 0.000 0.651 77 V HN 0.369 nan 8.190 nan 0.000 0.450 78 Y N 0.131 120.417 120.300 -0.022 0.000 2.461 78 Y HA 0.467 5.017 4.550 -0.000 0.000 0.277 78 Y C 1.782 177.675 175.900 -0.012 0.000 1.182 78 Y CA 0.091 58.190 58.100 -0.001 0.000 1.276 78 Y CB -0.201 38.273 38.460 0.022 0.000 1.087 78 Y HN 0.301 nan 8.280 nan 0.000 0.519 79 G N 0.216 109.038 108.800 0.037 0.000 2.137 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 79 G C 1.106 176.022 174.900 0.027 0.000 1.002 79 G CA 0.202 45.313 45.100 0.018 0.000 0.702 79 G HN 0.268 nan 8.290 nan 0.000 0.515 80 K N -0.455 119.966 120.400 0.035 0.000 2.374 80 K HA 0.606 4.926 4.320 0.000 0.000 0.196 80 K C 0.885 177.488 176.600 0.005 0.000 1.023 80 K CA 0.946 57.251 56.287 0.030 0.000 1.103 80 K CB 0.993 33.523 32.500 0.050 0.000 0.848 80 K HN 1.165 nan 8.250 nan 0.000 0.528 81 A N 0.365 123.176 122.820 -0.015 0.000 2.606 81 A HA 0.468 4.788 4.320 0.000 0.000 0.293 81 A C -0.281 177.275 177.584 -0.046 0.000 1.082 81 A CA -0.538 51.482 52.037 -0.029 0.000 0.685 81 A CB 1.145 20.120 19.000 -0.042 0.000 1.284 81 A HN 0.031 nan 8.150 nan 0.000 0.408 82 E N -0.111 120.063 120.200 -0.044 0.000 2.340 82 E HA 0.314 4.664 4.350 0.000 0.000 0.198 82 E C -0.309 176.246 176.600 -0.075 0.000 0.961 82 E CA 0.664 57.033 56.400 -0.053 0.000 0.905 82 E CB 0.475 30.156 29.700 -0.031 0.000 0.884 82 E HN 0.635 nan 8.360 nan 0.000 0.491 83 I N 0.097 120.620 120.570 -0.078 0.000 2.802 83 I HA 0.501 4.671 4.170 0.000 0.000 0.298 83 I C -1.175 174.878 176.117 -0.106 0.000 1.176 83 I CA -1.343 59.898 61.300 -0.099 0.000 1.025 83 I CB 2.246 40.188 38.000 -0.097 0.000 1.243 83 I HN -0.171 nan 8.210 nan 0.000 0.424 84 A N 6.342 129.090 122.820 -0.120 0.000 2.304 84 A HA 0.830 5.150 4.320 0.000 0.000 0.314 84 A C -0.727 176.809 177.584 -0.080 0.000 1.187 84 A CA -0.372 51.601 52.037 -0.107 0.000 0.810 84 A CB 0.491 19.421 19.000 -0.116 0.000 1.183 84 A HN 0.653 nan 8.150 nan 0.000 0.487 85 I N 2.651 123.163 120.570 -0.097 0.000 2.464 85 I HA 0.599 4.769 4.170 0.000 0.000 0.277 85 I C 0.224 176.289 176.117 -0.088 0.000 1.040 85 I CA 0.071 61.308 61.300 -0.106 0.000 1.153 85 I CB 1.147 39.041 38.000 -0.175 0.000 1.274 85 I HN 0.776 nan 8.210 nan 0.000 0.469 86 A N 7.444 130.256 122.820 -0.015 0.000 2.586 86 A HA 0.714 5.034 4.320 0.000 0.000 0.290 86 A C -2.835 174.696 177.584 -0.089 0.000 1.086 86 A CA -1.006 50.988 52.037 -0.072 0.000 0.665 86 A CB 1.427 20.357 19.000 -0.117 0.000 1.279 86 A HN 0.323 nan 8.150 nan 0.000 0.423 87 P HA 0.287 nan 4.420 nan 0.000 0.235 87 P C -0.874 175.934 177.300 -0.820 0.000 1.765 87 P CA 0.235 62.584 63.100 -1.252 0.000 1.034 87 P CB -0.341 30.318 31.700 -1.734 0.000 1.984 88 L N 2.461 123.518 121.223 -0.277 0.000 2.265 88 L HA 0.357 4.697 4.340 0.000 0.000 0.289 88 L C 0.049 177.021 176.870 0.170 0.000 1.033 88 L CA -0.025 54.864 54.840 0.083 0.000 0.814 88 L CB 1.041 43.244 42.059 0.239 0.000 1.203 88 L HN -0.036 nan 8.230 nan 0.000 0.423 89 T N 6.230 120.857 114.554 0.122 0.000 2.870 89 T HA 0.320 4.670 4.350 0.000 0.000 0.300 89 T C 0.560 175.120 174.700 -0.233 0.000 0.989 89 T CA 0.054 62.178 62.100 0.039 0.000 1.139 89 T CB 0.041 68.906 68.868 -0.005 0.000 0.920 89 T HN 0.403 nan 8.240 nan 0.000 0.537 90 I N 4.563 124.824 120.570 -0.514 0.000 2.505 90 I HA 0.180 4.350 4.170 0.000 0.000 0.287 90 I C 1.151 176.975 176.117 -0.489 0.000 1.104 90 I CA 0.037 60.749 61.300 -0.980 0.000 1.387 90 I CB -0.059 37.477 38.000 -0.774 0.000 1.404 90 I HN 0.717 nan 8.210 nan 0.000 0.528 91 T N 3.568 117.897 114.554 -0.376 0.000 2.901 91 T HA 0.288 4.638 4.350 0.000 0.000 0.293 91 T C 0.699 175.363 174.700 -0.060 0.000 1.084 91 T CA -0.918 61.099 62.100 -0.140 0.000 1.008 91 T CB 1.837 70.684 68.868 -0.035 0.000 1.170 91 T HN 0.345 nan 8.240 nan 0.000 0.509 92 L N 2.176 123.385 121.223 -0.024 0.000 1.994 92 L HA -0.052 4.288 4.340 0.000 0.000 0.208 92 L C 2.640 179.548 176.870 0.062 0.000 1.071 92 L CA 2.793 57.638 54.840 0.008 0.000 0.745 92 L CB -1.274 40.785 42.059 0.000 0.000 0.892 92 L HN 0.818 nan 8.230 nan 0.000 0.431 93 V N -1.965 118.010 119.914 0.102 0.000 2.490 93 V HA -0.215 3.905 4.120 0.000 0.000 0.250 93 V C 2.600 178.827 176.094 0.222 0.000 1.061 93 V CA 1.542 63.962 62.300 0.200 0.000 1.064 93 V CB -0.952 31.029 31.823 0.264 0.000 0.670 93 V HN 0.414 nan 8.190 nan 0.000 0.461 94 R N -0.057 120.539 120.500 0.160 0.000 2.093 94 R HA 0.023 4.363 4.340 0.000 0.000 0.224 94 R C 2.440 178.796 176.300 0.094 0.000 1.101 94 R CA 1.182 57.315 56.100 0.055 0.000 0.979 94 R CB -0.329 30.116 30.300 0.242 0.000 0.877 94 R HN 0.516 nan 8.270 nan 0.000 0.441 95 E N 1.078 121.385 120.200 0.178 0.000 2.265 95 E HA -0.199 4.151 4.350 0.000 0.000 0.196 95 E C 1.438 178.067 176.600 0.048 0.000 0.996 95 E CA 1.061 57.553 56.400 0.152 0.000 0.832 95 E CB 0.083 29.845 29.700 0.104 0.000 0.756 95 E HN 0.475 nan 8.360 nan 0.000 0.491 96 E N 0.043 120.264 120.200 0.035 0.000 2.347 96 E HA -0.100 4.250 4.350 0.000 0.000 0.196 96 E C 1.957 178.538 176.600 -0.032 0.000 1.008 96 E CA 1.066 57.479 56.400 0.021 0.000 0.852 96 E CB 0.313 30.052 29.700 0.066 0.000 0.783 96 E HN 0.196 nan 8.360 nan 0.000 0.505 97 V N -1.959 117.880 119.914 -0.125 0.000 3.539 97 V HA 0.280 4.400 4.120 0.000 0.000 0.262 97 V C 0.637 176.552 176.094 -0.298 0.000 1.381 97 V CA -0.379 61.775 62.300 -0.244 0.000 1.060 97 V CB -0.124 31.426 31.823 -0.454 0.000 0.842 97 V HN 0.116 nan 8.190 nan 0.000 0.445 98 I N -2.523 117.879 120.570 -0.281 0.000 3.174 98 I HA 0.748 4.918 4.170 0.000 0.000 0.313 98 I C -1.511 174.470 176.117 -0.228 0.000 1.155 98 I CA -0.806 60.306 61.300 -0.312 0.000 0.977 98 I CB 2.249 39.970 38.000 -0.465 0.000 1.248 98 I HN -0.172 nan 8.210 nan 0.000 0.453 99 D N 1.646 121.897 120.400 -0.249 0.000 2.217 99 D HA 0.580 5.220 4.640 0.000 0.000 0.248 99 D C -1.333 174.810 176.300 -0.261 0.000 1.008 99 D CA 0.217 54.136 54.000 -0.136 0.000 0.914 99 D CB 2.114 42.865 40.800 -0.081 0.000 1.182 99 D HN 0.335 nan 8.370 nan 0.000 0.451 100 F N 0.148 120.079 119.950 -0.032 0.000 2.551 100 F HA 0.201 4.728 4.527 -0.000 0.000 0.316 100 F C 0.960 176.765 175.800 0.008 0.000 1.089 100 F CA -0.911 57.085 58.000 -0.007 0.000 0.915 100 F CB 1.637 40.634 39.000 -0.005 0.000 1.186 100 F HN 0.147 nan 8.300 nan 0.000 0.456 101 S N 2.194 118.034 115.700 0.233 0.000 2.587 101 S HA 0.244 4.714 4.470 0.000 0.000 0.260 101 S C 0.052 174.747 174.600 0.158 0.000 1.353 101 S CA -0.969 57.330 58.200 0.165 0.000 0.995 101 S CB 0.467 63.767 63.200 0.167 0.000 0.912 101 S HN 0.418 nan 8.310 nan 0.000 0.568 102 K N 1.414 121.874 120.400 0.100 0.000 2.440 102 K HA 0.205 4.525 4.320 0.000 0.000 0.270 102 K C -2.466 174.185 176.600 0.085 0.000 0.980 102 K CA -1.498 54.828 56.287 0.064 0.000 0.953 102 K CB -0.746 31.778 32.500 0.041 0.000 0.925 102 K HN 0.489 nan 8.250 nan 0.000 0.497 103 P HA -0.015 nan 4.420 nan 0.000 0.268 103 P C 0.244 177.579 177.300 0.057 0.000 1.204 103 P CA 0.115 63.189 63.100 -0.043 0.000 0.768 103 P CB 0.071 31.688 31.700 -0.137 0.000 0.842 104 F N 1.106 121.116 119.950 0.101 0.000 2.746 104 F HA 0.488 5.015 4.527 0.000 0.000 0.297 104 F C 0.461 176.342 175.800 0.135 0.000 1.113 104 F CA -0.115 57.967 58.000 0.138 0.000 1.367 104 F CB 0.141 39.264 39.000 0.205 0.000 1.111 104 F HN 0.106 nan 8.300 nan 0.000 0.590 105 M N 0.374 119.816 119.600 -0.263 0.000 2.413 105 M HA 0.484 4.965 4.480 0.000 0.000 0.287 105 M C -1.512 174.551 176.300 -0.396 0.000 1.186 105 M CA -0.358 54.797 55.300 -0.242 0.000 0.927 105 M CB 2.212 34.692 32.600 -0.200 0.000 1.715 105 M HN -0.109 nan 8.290 nan 0.000 0.478 106 S N 4.241 119.755 115.700 -0.310 0.000 2.509 106 S HA 0.940 5.411 4.470 0.000 0.000 0.297 106 S C -1.130 173.262 174.600 -0.347 0.000 1.118 106 S CA -0.775 57.238 58.200 -0.313 0.000 1.074 106 S CB 1.446 64.528 63.200 -0.195 0.000 1.038 106 S HN 0.634 nan 8.310 nan 0.000 0.498 107 L N -0.566 120.440 121.223 -0.362 0.000 2.999 107 L HA 1.050 5.390 4.340 0.000 0.000 0.274 107 L C -0.565 176.141 176.870 -0.273 0.000 1.044 107 L CA -0.910 53.731 54.840 -0.331 0.000 0.943 107 L CB 1.242 43.007 42.059 -0.491 0.000 1.522 107 L HN 0.749 nan 8.230 nan 0.000 0.400 108 G N -0.003 108.662 108.800 -0.225 0.000 2.692 108 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 108 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 108 G C -1.309 173.451 174.900 -0.234 0.000 1.423 108 G CA -1.006 43.953 45.100 -0.235 0.000 0.843 108 G HN 0.744 nan 8.290 nan 0.000 0.486 109 I N 1.504 121.873 120.570 -0.335 0.000 2.752 109 I HA 0.315 4.485 4.170 0.000 0.000 0.287 109 I C 0.937 176.915 176.117 -0.232 0.000 1.188 109 I CA 0.522 61.621 61.300 -0.335 0.000 1.427 109 I CB 1.079 38.719 38.000 -0.601 0.000 1.365 109 I HN 0.611 nan 8.210 nan 0.000 0.585 110 S N 6.136 121.750 115.700 -0.144 0.000 2.685 110 S HA 0.716 5.187 4.470 0.000 0.000 0.282 110 S C -0.838 173.729 174.600 -0.054 0.000 1.159 110 S CA -0.971 57.181 58.200 -0.080 0.000 0.833 110 S CB 1.709 64.888 63.200 -0.034 0.000 1.151 110 S HN 0.394 nan 8.310 nan 0.000 0.485 111 I N 1.530 122.084 120.570 -0.027 0.000 2.378 111 I HA 0.420 4.590 4.170 0.000 0.000 0.291 111 I C -0.314 175.816 176.117 0.021 0.000 0.992 111 I CA -0.523 60.764 61.300 -0.021 0.000 1.154 111 I CB 1.778 39.755 38.000 -0.038 0.000 1.315 111 I HN 0.665 nan 8.210 nan 0.000 0.448 112 M N 8.417 128.052 119.600 0.057 0.000 2.205 112 M HA 0.614 5.094 4.480 0.000 0.000 0.344 112 M C -1.036 175.311 176.300 0.080 0.000 1.085 112 M CA -0.526 54.835 55.300 0.100 0.000 1.001 112 M CB 1.148 33.862 32.600 0.190 0.000 1.626 112 M HN 0.610 nan 8.290 nan 0.000 0.442 113 I N 1.042 121.650 120.570 0.063 0.000 2.846 113 I HA 0.594 4.764 4.170 0.000 0.000 0.307 113 I C -0.887 175.269 176.117 0.065 0.000 1.053 113 I CA -1.149 60.184 61.300 0.054 0.000 1.050 113 I CB 1.835 39.853 38.000 0.030 0.000 1.239 113 I HN 0.677 nan 8.210 nan 0.000 0.439 114 K N 3.167 123.608 120.400 0.068 0.000 2.350 114 K HA 0.214 4.534 4.320 0.000 0.000 0.279 114 K C -0.339 176.288 176.600 0.045 0.000 1.027 114 K CA -0.311 56.012 56.287 0.060 0.000 0.969 114 K CB 0.678 33.218 32.500 0.066 0.000 0.954 114 K HN 0.573 nan 8.250 nan 0.000 0.474 115 K N 2.014 122.437 120.400 0.038 0.000 2.511 115 K HA -0.046 4.274 4.320 0.000 0.000 0.280 115 K C 0.772 177.388 176.600 0.027 0.000 1.008 115 K CA 1.202 57.508 56.287 0.031 0.000 1.050 115 K CB 0.293 32.810 32.500 0.027 0.000 0.889 115 K HN 0.962 nan 8.250 nan 0.000 0.484 116 G N 2.221 111.035 108.800 0.023 0.000 2.194 116 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 116 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 116 G C 0.229 175.141 174.900 0.020 0.000 0.987 116 G CA 0.001 45.113 45.100 0.020 0.000 0.635 116 G HN 0.585 nan 8.290 nan 0.000 0.520 117 T N 3.945 118.513 114.554 0.024 0.000 2.867 117 T HA 0.431 4.781 4.350 0.000 0.000 0.297 117 T C -1.526 173.182 174.700 0.013 0.000 0.989 117 T CA 0.326 62.440 62.100 0.022 0.000 1.159 117 T CB 1.488 70.372 68.868 0.027 0.000 0.928 117 T HN 0.224 nan 8.240 nan 0.000 0.538 118 P HA 0.285 nan 4.420 nan 0.000 0.226 118 P C -0.903 176.395 177.300 -0.004 0.000 1.783 118 P CA -0.064 63.038 63.100 0.004 0.000 0.980 118 P CB -0.272 31.431 31.700 0.004 0.000 1.967 119 I N 1.412 121.977 120.570 -0.007 0.000 2.569 119 I HA 0.217 4.387 4.170 0.000 0.000 0.290 119 I C 0.834 176.941 176.117 -0.016 0.000 1.088 119 I CA -0.563 60.724 61.300 -0.021 0.000 1.047 119 I CB 2.441 40.420 38.000 -0.035 0.000 1.237 119 I HN 0.081 nan 8.210 nan 0.000 0.421 120 E N 2.930 123.120 120.200 -0.017 0.000 2.572 120 E HA 0.153 4.503 4.350 0.000 0.000 0.220 120 E C -0.027 176.568 176.600 -0.009 0.000 0.945 120 E CA 0.020 56.414 56.400 -0.009 0.000 1.070 120 E CB 1.145 30.842 29.700 -0.005 0.000 1.090 120 E HN 0.684 nan 8.360 nan 0.000 0.506 121 S N -1.255 114.435 115.700 -0.017 0.000 2.611 121 S HA 0.564 5.034 4.470 0.000 0.000 0.268 121 S C 0.572 175.162 174.600 -0.017 0.000 1.156 121 S CA -0.352 57.845 58.200 -0.005 0.000 0.817 121 S CB 1.167 64.371 63.200 0.007 0.000 1.122 121 S HN -0.032 nan 8.310 nan 0.000 0.466 122 A N 0.752 123.591 122.820 0.032 0.000 1.933 122 A HA 0.022 4.342 4.320 0.000 0.000 0.218 122 A C 1.726 179.324 177.584 0.024 0.000 1.175 122 A CA 1.964 54.035 52.037 0.055 0.000 0.628 122 A CB -1.241 17.928 19.000 0.283 0.000 0.814 122 A HN 0.893 nan 8.150 nan 0.000 0.444 123 E N 0.621 120.840 120.200 0.031 0.000 2.085 123 E HA -0.168 4.182 4.350 0.000 0.000 0.194 123 E C 1.476 178.062 176.600 -0.023 0.000 0.994 123 E CA 1.389 57.791 56.400 0.004 0.000 0.801 123 E CB -0.265 29.433 29.700 -0.002 0.000 0.743 123 E HN 0.546 nan 8.360 nan 0.000 0.453 124 D N 0.173 120.553 120.400 -0.034 0.000 2.117 124 D HA -0.131 4.509 4.640 0.000 0.000 0.197 124 D C 1.919 178.171 176.300 -0.079 0.000 0.987 124 D CA 0.806 54.779 54.000 -0.045 0.000 0.829 124 D CB -0.168 40.607 40.800 -0.040 0.000 0.961 124 D HN 0.163 nan 8.370 nan 0.000 0.460 125 L N 0.446 121.577 121.223 -0.153 0.000 2.056 125 L HA -0.108 4.232 4.340 0.000 0.000 0.207 125 L C 2.472 179.230 176.870 -0.186 0.000 1.078 125 L CA 1.113 55.781 54.840 -0.288 0.000 0.749 125 L CB -0.392 41.243 42.059 -0.707 0.000 0.901 125 L HN -0.020 nan 8.230 nan 0.000 0.433 126 A N 0.912 123.661 122.820 -0.119 0.000 1.972 126 A HA -0.199 4.121 4.320 0.000 0.000 0.219 126 A C 2.077 179.670 177.584 0.014 0.000 1.169 126 A CA 1.708 53.751 52.037 0.010 0.000 0.635 126 A CB -0.416 18.618 19.000 0.057 0.000 0.810 126 A HN 0.544 nan 8.150 nan 0.000 0.446 127 K N -0.411 119.983 120.400 -0.010 0.000 2.437 127 K HA 0.152 4.472 4.320 0.000 0.000 0.198 127 K C 0.017 176.609 176.600 -0.014 0.000 1.024 127 K CA 0.131 56.414 56.287 -0.007 0.000 1.148 127 K CB -0.054 32.441 32.500 -0.008 0.000 0.860 127 K HN 0.607 nan 8.250 nan 0.000 0.515 128 Q N -0.931 118.856 119.800 -0.022 0.000 2.615 128 Q HA 0.327 4.667 4.340 0.000 0.000 0.298 128 Q C 0.056 176.023 176.000 -0.055 0.000 1.023 128 Q CA -0.774 55.013 55.803 -0.027 0.000 0.768 128 Q CB 1.426 30.152 28.738 -0.020 0.000 1.500 128 Q HN 0.046 nan 8.270 nan 0.000 0.441 129 T N -4.435 110.086 114.554 -0.055 0.000 3.009 129 T HA 0.158 4.508 4.350 0.000 0.000 0.267 129 T C 1.056 175.727 174.700 -0.048 0.000 0.942 129 T CA 0.479 62.525 62.100 -0.090 0.000 0.883 129 T CB 0.091 68.922 68.868 -0.062 0.000 1.192 129 T HN 0.526 nan 8.240 nan 0.000 0.524 130 E N 1.992 122.182 120.200 -0.016 0.000 2.077 130 E HA 0.079 4.429 4.350 0.000 0.000 0.193 130 E C 0.212 176.829 176.600 0.029 0.000 0.989 130 E CA 0.812 57.217 56.400 0.008 0.000 0.800 130 E CB -0.368 29.338 29.700 0.011 0.000 0.746 130 E HN 0.696 nan 8.360 nan 0.000 0.452 131 I N 1.412 122.002 120.570 0.034 0.000 2.312 131 I HA 0.327 4.497 4.170 0.000 0.000 0.290 131 I C 0.052 176.231 176.117 0.105 0.000 1.008 131 I CA -0.797 60.549 61.300 0.076 0.000 1.226 131 I CB 1.361 39.398 38.000 0.063 0.000 1.371 131 I HN 0.073 nan 8.210 nan 0.000 0.468 132 A N 7.050 129.958 122.820 0.146 0.000 2.332 132 A HA 0.655 4.975 4.320 0.000 0.000 0.258 132 A C -0.862 176.799 177.584 0.129 0.000 1.087 132 A CA 0.057 52.195 52.037 0.169 0.000 0.802 132 A CB 0.369 19.561 19.000 0.321 0.000 1.042 132 A HN 0.720 nan 8.150 nan 0.000 0.489 133 Y N -2.230 118.108 120.300 0.063 0.000 2.581 133 Y HA 0.742 5.293 4.550 0.002 0.000 0.337 133 Y C -0.021 175.826 175.900 -0.088 0.000 1.108 133 Y CA -0.504 57.433 58.100 -0.272 0.000 1.033 133 Y CB 0.738 39.072 38.460 -0.211 0.000 1.318 133 Y HN 1.115 nan 8.280 nan 0.000 0.459 134 G N -0.121 108.671 108.800 -0.013 0.000 2.706 134 G HA2 0.606 4.567 3.960 0.000 0.000 0.307 134 G HA3 0.606 4.567 3.960 0.000 0.000 0.307 134 G C -1.629 173.369 174.900 0.162 0.000 1.307 134 G CA -0.432 44.731 45.100 0.105 0.000 0.790 134 G HN 0.863 nan 8.290 nan 0.000 0.503 135 T N -1.505 113.241 114.554 0.322 0.000 2.731 135 T HA 0.528 4.878 4.350 0.000 0.000 0.300 135 T C -1.622 173.368 174.700 0.483 0.000 1.283 135 T CA -0.370 61.809 62.100 0.132 0.000 1.005 135 T CB 1.426 70.367 68.868 0.123 0.000 1.420 135 T HN 0.793 nan 8.240 nan 0.000 0.503 136 L N 2.550 123.952 121.223 0.300 0.000 2.397 136 L HA 0.429 4.769 4.340 0.000 0.000 0.271 136 L C -0.172 176.850 176.870 0.253 0.000 1.148 136 L CA 0.040 55.099 54.840 0.364 0.000 0.825 136 L CB 0.513 42.737 42.059 0.276 0.000 1.117 136 L HN 0.552 nan 8.230 nan 0.000 0.456 137 D N 2.706 123.241 120.400 0.225 0.000 2.372 137 D HA 0.139 4.779 4.640 0.000 0.000 0.243 137 D C 0.547 176.916 176.300 0.115 0.000 1.121 137 D CA 0.618 54.679 54.000 0.102 0.000 0.898 137 D CB 1.011 41.871 40.800 0.100 0.000 1.202 137 D HN 0.708 nan 8.370 nan 0.000 0.428 138 S N -0.754 114.986 115.700 0.066 0.000 3.586 138 S HA -0.090 4.380 4.470 0.000 0.000 0.309 138 S C 0.428 175.117 174.600 0.148 0.000 1.195 138 S CA 0.721 58.981 58.200 0.100 0.000 0.895 138 S CB -1.407 61.865 63.200 0.121 0.000 0.983 138 S HN 0.817 nan 8.310 nan 0.000 0.563 139 G N 0.615 109.475 108.800 0.099 0.000 3.015 139 G HA2 0.654 4.614 3.960 0.000 0.000 0.281 139 G HA3 0.654 4.614 3.960 0.000 0.000 0.281 139 G C 0.568 175.480 174.900 0.021 0.000 1.386 139 G CA 0.101 45.233 45.100 0.054 0.000 0.959 139 G HN 0.668 nan 8.290 nan 0.000 0.522 140 S N -1.361 114.323 115.700 -0.027 0.000 2.436 140 S HA -0.060 4.410 4.470 0.000 0.000 0.228 140 S C 1.968 176.568 174.600 -0.001 0.000 1.014 140 S CA 1.871 60.063 58.200 -0.013 0.000 0.950 140 S CB -0.303 62.873 63.200 -0.040 0.000 0.784 140 S HN 0.441 nan 8.310 nan 0.000 0.504 141 T N 2.278 116.825 114.554 -0.011 0.000 2.777 141 T HA 0.001 4.351 4.350 0.000 0.000 0.266 141 T C 1.733 176.571 174.700 0.229 0.000 1.040 141 T CA 1.484 63.611 62.100 0.045 0.000 1.141 141 T CB -0.259 68.612 68.868 0.005 0.000 0.868 141 T HN 0.520 nan 8.240 nan 0.000 0.444 142 K N 0.840 121.345 120.400 0.175 0.000 2.057 142 K HA -0.171 4.149 4.320 0.000 0.000 0.207 142 K C 2.349 178.946 176.600 -0.006 0.000 1.049 142 K CA 1.554 57.952 56.287 0.184 0.000 0.931 142 K CB -0.059 32.484 32.500 0.071 0.000 0.714 142 K HN 0.171 nan 8.250 nan 0.000 0.440 143 E N 0.142 120.318 120.200 -0.040 0.000 2.110 143 E HA -0.201 4.149 4.350 0.000 0.000 0.193 143 E C 1.645 178.154 176.600 -0.152 0.000 0.988 143 E CA 1.245 57.566 56.400 -0.131 0.000 0.804 143 E CB -0.355 29.308 29.700 -0.061 0.000 0.745 143 E HN 0.390 nan 8.360 nan 0.000 0.458 144 F N -0.310 119.509 119.950 -0.218 0.000 2.095 144 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 144 F C 1.621 177.182 175.800 -0.400 0.000 1.104 144 F CA 1.693 59.499 58.000 -0.324 0.000 1.232 144 F CB -0.351 38.397 39.000 -0.422 0.000 0.987 144 F HN 0.057 nan 8.300 nan 0.000 0.475 145 F N 0.542 120.466 119.950 -0.042 0.000 2.146 145 F HA -0.065 4.463 4.527 0.002 0.000 0.298 145 F C 2.694 178.097 175.800 -0.662 0.000 1.096 145 F CA 1.678 59.601 58.000 -0.128 0.000 1.275 145 F CB -0.875 38.287 39.000 0.270 0.000 1.008 145 F HN -0.122 nan 8.300 nan 0.000 0.480 146 R N 0.368 120.226 120.500 -1.069 0.000 2.105 146 R HA -0.142 4.199 4.340 0.000 0.000 0.239 146 R C 1.778 177.670 176.300 -0.680 0.000 1.135 146 R CA 1.316 56.492 56.100 -1.539 0.000 0.967 146 R CB 0.019 29.639 30.300 -1.135 0.000 0.861 146 R HN 0.055 nan 8.270 nan 0.000 0.442 147 R N -0.041 120.175 120.500 -0.474 0.000 2.312 147 R HA 0.155 4.495 4.340 0.000 0.000 0.205 147 R C 0.576 176.695 176.300 -0.300 0.000 0.904 147 R CA 0.063 55.974 56.100 -0.315 0.000 1.052 147 R CB 0.060 30.204 30.300 -0.260 0.000 1.014 147 R HN 0.016 nan 8.270 nan 0.000 0.503 148 S N 1.384 116.856 115.700 -0.381 0.000 2.562 148 S HA 0.086 4.556 4.470 0.000 0.000 0.281 148 S C 0.814 175.333 174.600 -0.134 0.000 1.333 148 S CA -0.026 57.973 58.200 -0.335 0.000 1.052 148 S CB 0.537 63.504 63.200 -0.388 0.000 0.884 148 S HN -0.025 nan 8.310 nan 0.000 0.506 149 K N 3.647 123.982 120.400 -0.110 0.000 2.414 149 K HA 0.312 4.632 4.320 0.000 0.000 0.204 149 K C -0.182 176.388 176.600 -0.050 0.000 1.026 149 K CA -0.032 56.223 56.287 -0.053 0.000 1.108 149 K CB 0.032 32.501 32.500 -0.051 0.000 0.855 149 K HN 0.595 nan 8.250 nan 0.000 0.517 150 I N 1.344 121.873 120.570 -0.067 0.000 2.471 150 I HA -0.012 4.158 4.170 0.000 0.000 0.286 150 I C 1.627 177.671 176.117 -0.122 0.000 1.079 150 I CA -0.251 60.971 61.300 -0.129 0.000 1.398 150 I CB 1.436 39.297 38.000 -0.233 0.000 1.403 150 I HN 0.052 nan 8.210 nan 0.000 0.530 151 A N 6.193 128.948 122.820 -0.107 0.000 1.892 151 A HA -0.175 4.146 4.320 0.000 0.000 0.218 151 A C 2.251 179.818 177.584 -0.028 0.000 1.188 151 A CA 2.138 54.148 52.037 -0.045 0.000 0.631 151 A CB -0.652 18.324 19.000 -0.040 0.000 0.822 151 A HN 0.671 nan 8.150 nan 0.000 0.447 152 V N -1.069 118.766 119.914 -0.133 0.000 2.343 152 V HA -0.241 3.879 4.120 0.000 0.000 0.247 152 V C 2.311 178.500 176.094 0.159 0.000 1.051 152 V CA 2.314 64.579 62.300 -0.058 0.000 1.036 152 V CB -0.773 30.952 31.823 -0.162 0.000 0.654 152 V HN 0.650 nan 8.190 nan 0.000 0.451 153 Y N 0.815 121.237 120.300 0.204 0.000 2.314 153 Y HA 0.036 4.586 4.550 -0.001 0.000 0.293 153 Y C 2.524 178.655 175.900 0.385 0.000 1.129 153 Y CA 0.847 59.161 58.100 0.357 0.000 1.201 153 Y CB -0.924 37.642 38.460 0.177 0.000 0.999 153 Y HN 0.400 nan 8.280 nan 0.000 0.541 154 E N 0.527 120.933 120.200 0.343 0.000 2.077 154 E HA -0.236 4.114 4.350 0.000 0.000 0.193 154 E C 2.118 178.921 176.600 0.337 0.000 0.989 154 E CA 1.337 57.925 56.400 0.313 0.000 0.800 154 E CB -0.106 29.698 29.700 0.174 0.000 0.746 154 E HN 0.375 nan 8.360 nan 0.000 0.452 155 K N 0.602 121.162 120.400 0.267 0.000 2.057 155 K HA -0.142 4.178 4.320 0.000 0.000 0.207 155 K C 2.134 178.926 176.600 0.320 0.000 1.049 155 K CA 1.204 57.632 56.287 0.235 0.000 0.931 155 K CB 0.020 32.620 32.500 0.166 0.000 0.714 155 K HN 0.051 nan 8.250 nan 0.000 0.440 156 M N -0.389 119.463 119.600 0.421 0.000 2.117 156 M HA -0.205 4.275 4.480 0.000 0.000 0.262 156 M C 2.088 178.668 176.300 0.467 0.000 1.065 156 M CA 1.648 57.258 55.300 0.516 0.000 1.114 156 M CB -0.491 32.412 32.600 0.505 0.000 1.361 156 M HN 0.411 nan 8.290 nan 0.000 0.408 157 W N 1.166 122.658 121.300 0.320 0.000 2.358 157 W HA -0.203 4.460 4.660 0.005 0.000 0.303 157 W C 1.744 178.366 176.519 0.172 0.000 1.208 157 W CA 1.836 59.332 57.345 0.253 0.000 1.274 157 W CB -0.326 29.312 29.460 0.297 0.000 1.138 157 W HN 0.174 nan 8.180 nan 0.000 0.515 158 T N 0.295 114.903 114.554 0.090 0.000 2.759 158 T HA -0.312 4.038 4.350 0.000 0.000 0.269 158 T C 1.301 175.931 174.700 -0.116 0.000 1.042 158 T CA 2.005 64.067 62.100 -0.063 0.000 1.140 158 T CB -0.874 68.040 68.868 0.077 0.000 0.864 158 T HN 0.386 nan 8.240 nan 0.000 0.455 159 Y N 1.584 121.816 120.300 -0.114 0.000 2.133 159 Y HA -0.042 4.506 4.550 -0.003 0.000 0.287 159 Y C 2.290 178.007 175.900 -0.305 0.000 1.134 159 Y CA 1.247 59.240 58.100 -0.178 0.000 1.133 159 Y CB -0.492 37.880 38.460 -0.145 0.000 0.987 159 Y HN 0.081 nan 8.280 nan 0.000 0.502 160 M N 0.869 120.042 119.600 -0.712 0.000 2.117 160 M HA -0.198 4.283 4.480 0.000 0.000 0.262 160 M C 2.328 178.176 176.300 -0.754 0.000 1.065 160 M CA 2.230 56.975 55.300 -0.925 0.000 1.114 160 M CB -0.460 31.868 32.600 -0.453 0.000 1.361 160 M HN 0.382 nan 8.290 nan 0.000 0.408 161 R N 0.209 120.270 120.500 -0.732 0.000 2.193 161 R HA -0.074 4.266 4.340 0.000 0.000 0.229 161 R C 1.349 177.448 176.300 -0.335 0.000 1.110 161 R CA 1.754 57.496 56.100 -0.597 0.000 0.988 161 R CB -0.527 29.134 30.300 -1.066 0.000 0.871 161 R HN 0.397 nan 8.270 nan 0.000 0.458 162 S N -0.866 114.605 115.700 -0.381 0.000 2.749 162 S HA 0.463 4.933 4.470 0.000 0.000 0.246 162 S C 0.369 174.795 174.600 -0.289 0.000 1.023 162 S CA -0.393 57.653 58.200 -0.257 0.000 1.012 162 S CB 0.835 63.923 63.200 -0.187 0.000 0.942 162 S HN 0.425 nan 8.310 nan 0.000 0.531 163 A N 1.896 124.434 122.820 -0.470 0.000 2.425 163 A HA 0.586 4.906 4.320 0.000 0.000 0.249 163 A C 0.154 177.582 177.584 -0.261 0.000 1.084 163 A CA -0.010 51.749 52.037 -0.464 0.000 0.781 163 A CB 0.264 18.769 19.000 -0.825 0.000 1.019 163 A HN 0.438 nan 8.150 nan 0.000 0.490 164 E N 2.375 122.481 120.200 -0.157 0.000 2.246 164 E HA 0.439 4.789 4.350 0.000 0.000 0.266 164 E C -2.327 174.233 176.600 -0.067 0.000 0.880 164 E CA -1.370 54.971 56.400 -0.099 0.000 0.762 164 E CB 1.333 30.992 29.700 -0.068 0.000 1.180 164 E HN 0.713 nan 8.360 nan 0.000 0.416 165 P HA 0.088 nan 4.420 nan 0.000 0.273 165 P C 0.116 177.352 177.300 -0.107 0.000 1.250 165 P CA -0.449 62.608 63.100 -0.072 0.000 0.793 165 P CB 0.612 32.275 31.700 -0.062 0.000 1.011 166 S N -0.494 115.150 115.700 -0.094 0.000 2.558 166 S HA 0.027 4.497 4.470 0.000 0.000 0.291 166 S C 1.065 175.569 174.600 -0.159 0.000 1.306 166 S CA -0.203 57.927 58.200 -0.117 0.000 1.056 166 S CB -0.151 63.044 63.200 -0.007 0.000 0.836 166 S HN 0.362 nan 8.310 nan 0.000 0.504 167 V N 2.876 122.600 119.914 -0.316 0.000 3.621 167 V HA 0.474 4.594 4.120 0.000 0.000 0.285 167 V C -0.002 176.013 176.094 -0.131 0.000 1.346 167 V CA -0.278 61.904 62.300 -0.197 0.000 1.104 167 V CB -1.016 30.652 31.823 -0.257 0.000 0.913 167 V HN 0.603 nan 8.190 nan 0.000 0.432 168 F N 2.448 122.473 119.950 0.125 0.000 2.375 168 F HA 0.695 5.223 4.527 0.001 0.000 0.333 168 F C 0.922 176.823 175.800 0.168 0.000 1.104 168 F CA -0.217 57.892 58.000 0.180 0.000 1.149 168 F CB 1.452 40.529 39.000 0.128 0.000 1.190 168 F HN 0.154 nan 8.300 nan 0.000 0.533 169 T N -1.159 113.656 114.554 0.435 0.000 2.908 169 T HA 0.487 4.837 4.350 0.000 0.000 0.290 169 T C 0.724 175.570 174.700 0.244 0.000 1.034 169 T CA -0.989 61.270 62.100 0.266 0.000 1.010 169 T CB 2.004 70.995 68.868 0.206 0.000 1.068 169 T HN 0.607 nan 8.240 nan 0.000 0.481 170 R N 0.367 120.962 120.500 0.158 0.000 2.119 170 R HA 0.140 4.480 4.340 0.000 0.000 0.222 170 R C 0.950 177.343 176.300 0.155 0.000 1.088 170 R CA 1.095 57.278 56.100 0.138 0.000 0.984 170 R CB -0.151 30.203 30.300 0.089 0.000 0.884 170 R HN 0.890 nan 8.270 nan 0.000 0.447 171 T N -4.094 110.549 114.554 0.149 0.000 2.901 171 T HA 0.241 4.591 4.350 0.000 0.000 0.293 171 T C 0.863 175.678 174.700 0.193 0.000 1.084 171 T CA -0.833 61.363 62.100 0.160 0.000 1.008 171 T CB 2.178 71.102 68.868 0.094 0.000 1.170 171 T HN -0.187 nan 8.240 nan 0.000 0.509 172 T N 1.299 115.997 114.554 0.241 0.000 2.746 172 T HA -0.027 4.323 4.350 0.000 0.000 0.267 172 T C 2.416 177.177 174.700 0.103 0.000 1.039 172 T CA 1.579 63.849 62.100 0.282 0.000 1.142 172 T CB -0.840 68.215 68.868 0.312 0.000 0.866 172 T HN 0.852 nan 8.240 nan 0.000 0.444 173 A N 1.475 124.344 122.820 0.082 0.000 1.940 173 A HA -0.202 4.119 4.320 0.000 0.000 0.219 173 A C 2.233 179.796 177.584 -0.035 0.000 1.176 173 A CA 2.035 54.092 52.037 0.033 0.000 0.631 173 A CB -0.647 18.379 19.000 0.043 0.000 0.814 173 A HN 0.649 nan 8.150 nan 0.000 0.446 174 E N -0.514 119.659 120.200 -0.046 0.000 2.077 174 E HA -0.112 4.238 4.350 0.000 0.000 0.193 174 E C 2.078 178.543 176.600 -0.226 0.000 0.989 174 E CA 1.073 57.417 56.400 -0.093 0.000 0.800 174 E CB -0.445 29.229 29.700 -0.043 0.000 0.746 174 E HN 0.501 nan 8.360 nan 0.000 0.452 175 G N 0.681 109.224 108.800 -0.429 0.000 2.418 175 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 175 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 175 G C 1.663 176.192 174.900 -0.619 0.000 1.158 175 G CA 0.936 45.426 45.100 -1.017 0.000 0.771 175 G HN 0.232 nan 8.290 nan 0.000 0.545 176 V N 1.594 121.293 119.914 -0.358 0.000 2.343 176 V HA -0.127 3.993 4.120 0.000 0.000 0.247 176 V C 3.334 179.401 176.094 -0.045 0.000 1.051 176 V CA 1.990 64.239 62.300 -0.085 0.000 1.036 176 V CB -0.888 30.945 31.823 0.017 0.000 0.654 176 V HN 0.471 nan 8.190 nan 0.000 0.451 177 A N -0.050 122.728 122.820 -0.069 0.000 1.940 177 A HA -0.274 4.046 4.320 0.000 0.000 0.219 177 A C 2.406 179.954 177.584 -0.059 0.000 1.176 177 A CA 2.162 54.171 52.037 -0.048 0.000 0.631 177 A CB -0.570 18.399 19.000 -0.052 0.000 0.814 177 A HN 0.495 nan 8.150 nan 0.000 0.446 178 R N -0.488 119.940 120.500 -0.119 0.000 2.075 178 R HA -0.074 4.266 4.340 0.000 0.000 0.232 178 R C 1.936 178.253 176.300 0.028 0.000 1.126 178 R CA 1.559 57.554 56.100 -0.175 0.000 0.963 178 R CB -0.386 29.616 30.300 -0.496 0.000 0.858 178 R HN 0.305 nan 8.270 nan 0.000 0.435 179 V N 1.066 121.101 119.914 0.201 0.000 2.287 179 V HA -0.278 3.842 4.120 0.000 0.000 0.248 179 V C 2.363 178.535 176.094 0.130 0.000 1.053 179 V CA 2.108 64.565 62.300 0.262 0.000 1.027 179 V CB -0.514 31.440 31.823 0.219 0.000 0.646 179 V HN 0.392 nan 8.190 nan 0.000 0.447 180 R N 0.566 121.109 120.500 0.072 0.000 2.115 180 R HA -0.157 4.183 4.340 0.000 0.000 0.230 180 R C 2.240 178.561 176.300 0.034 0.000 1.111 180 R CA 1.595 57.723 56.100 0.047 0.000 0.976 180 R CB -0.249 30.068 30.300 0.028 0.000 0.870 180 R HN 0.699 nan 8.270 nan 0.000 0.445 181 K N -0.789 119.623 120.400 0.020 0.000 2.393 181 K HA 0.169 4.489 4.320 0.000 0.000 0.193 181 K C 0.986 177.595 176.600 0.015 0.000 1.026 181 K CA 0.709 57.000 56.287 0.006 0.000 1.064 181 K CB 0.587 33.075 32.500 -0.019 0.000 0.833 181 K HN -0.182 nan 8.250 nan 0.000 0.521 182 S N 1.313 117.039 115.700 0.043 0.000 2.597 182 S HA 0.155 4.625 4.470 0.000 0.000 0.224 182 S C -0.549 174.091 174.600 0.068 0.000 0.955 182 S CA -0.391 57.844 58.200 0.058 0.000 0.933 182 S CB -0.115 63.150 63.200 0.109 0.000 0.788 182 S HN 0.367 nan 8.310 nan 0.000 0.488 183 K N 0.390 120.823 120.400 0.055 0.000 3.069 183 K HA -0.218 4.102 4.320 0.000 0.000 0.267 183 K C 0.794 177.427 176.600 0.055 0.000 1.082 183 K CA 0.308 56.622 56.287 0.046 0.000 0.782 183 K CB -2.209 30.312 32.500 0.034 0.000 1.230 183 K HN 0.587 nan 8.250 nan 0.000 0.488 184 G N -0.155 108.688 108.800 0.072 0.000 2.176 184 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 184 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 184 G C 0.566 175.518 174.900 0.087 0.000 0.979 184 G CA 0.480 45.623 45.100 0.072 0.000 0.641 184 G HN 0.216 nan 8.290 nan 0.000 0.530 185 K N -0.804 119.665 120.400 0.115 0.000 2.374 185 K HA 0.385 4.705 4.320 0.000 0.000 0.196 185 K C -0.092 176.646 176.600 0.231 0.000 1.023 185 K CA -0.092 56.274 56.287 0.132 0.000 1.103 185 K CB 0.431 32.994 32.500 0.105 0.000 0.848 185 K HN 0.462 nan 8.250 nan 0.000 0.528 186 F N 0.717 120.707 119.950 0.066 0.000 2.561 186 F HA 0.511 5.037 4.527 -0.002 0.000 0.313 186 F C -1.303 174.573 175.800 0.127 0.000 1.126 186 F CA -1.252 56.806 58.000 0.096 0.000 0.918 186 F CB 1.487 40.526 39.000 0.066 0.000 1.199 186 F HN -0.104 nan 8.300 nan 0.000 0.444 187 A N 5.075 127.627 122.820 -0.447 0.000 2.356 187 A HA 0.797 5.118 4.320 0.000 0.000 0.323 187 A C -2.186 175.119 177.584 -0.464 0.000 1.119 187 A CA -0.508 51.359 52.037 -0.282 0.000 0.790 187 A CB 1.046 19.971 19.000 -0.125 0.000 1.273 187 A HN 0.675 nan 8.150 nan 0.000 0.452 188 F N 1.228 121.004 119.950 -0.290 0.000 2.507 188 F HA 0.642 5.168 4.527 -0.001 0.000 0.325 188 F C -1.033 174.749 175.800 -0.030 0.000 1.116 188 F CA -1.134 56.778 58.000 -0.148 0.000 0.930 188 F CB 1.646 40.685 39.000 0.066 0.000 1.146 188 F HN 0.412 nan 8.300 nan 0.000 0.447 189 L N 7.449 128.403 121.223 -0.447 0.000 2.257 189 L HA 0.616 4.956 4.340 0.000 0.000 0.290 189 L C -0.688 175.880 176.870 -0.503 0.000 1.044 189 L CA -0.366 54.283 54.840 -0.318 0.000 0.810 189 L CB 0.922 42.900 42.059 -0.135 0.000 1.193 189 L HN 0.652 nan 8.230 nan 0.000 0.425 190 L N -0.030 121.027 121.223 -0.276 0.000 2.600 190 L HA 0.638 4.978 4.340 0.000 0.000 0.257 190 L C -0.934 175.895 176.870 -0.068 0.000 1.048 190 L CA -1.069 53.660 54.840 -0.185 0.000 0.869 190 L CB 1.921 43.947 42.059 -0.055 0.000 1.482 190 L HN 0.320 nan 8.230 nan 0.000 0.408 191 E N 0.527 120.717 120.200 -0.017 0.000 2.383 191 E HA 0.111 4.461 4.350 0.000 0.000 0.264 191 E C 0.889 177.526 176.600 0.062 0.000 1.050 191 E CA 0.430 56.827 56.400 -0.006 0.000 0.896 191 E CB 1.374 31.095 29.700 0.035 0.000 0.982 191 E HN 0.756 nan 8.360 nan 0.000 0.424 192 S N 1.396 117.103 115.700 0.013 0.000 2.383 192 S HA -0.260 4.210 4.470 0.000 0.000 0.229 192 S C 1.937 176.634 174.600 0.162 0.000 1.030 192 S CA 1.819 60.052 58.200 0.055 0.000 1.002 192 S CB -0.856 62.338 63.200 -0.011 0.000 0.829 192 S HN 0.728 nan 8.310 nan 0.000 0.467 193 T N 1.197 115.867 114.554 0.192 0.000 2.652 193 T HA -0.078 4.272 4.350 0.000 0.000 0.267 193 T C 1.880 176.952 174.700 0.621 0.000 1.039 193 T CA 1.652 63.993 62.100 0.401 0.000 1.153 193 T CB -0.701 68.440 68.868 0.454 0.000 0.863 193 T HN 0.406 nan 8.240 nan 0.000 0.428 194 M N 1.271 121.150 119.600 0.465 0.000 2.200 194 M HA 0.044 4.524 4.480 0.000 0.000 0.265 194 M C 2.535 179.039 176.300 0.340 0.000 1.066 194 M CA 1.071 56.611 55.300 0.400 0.000 1.127 194 M CB -0.515 32.287 32.600 0.336 0.000 1.379 194 M HN 0.192 nan 8.290 nan 0.000 0.420 195 N N 0.873 119.741 118.700 0.279 0.000 2.084 195 N HA -0.166 4.574 4.740 0.000 0.000 0.190 195 N C 1.399 177.046 175.510 0.229 0.000 1.030 195 N CA 1.592 54.774 53.050 0.221 0.000 0.849 195 N CB -0.037 38.547 38.487 0.161 0.000 1.012 195 N HN 0.405 nan 8.380 nan 0.000 0.423 196 E N -1.250 119.131 120.200 0.303 0.000 2.110 196 E HA -0.201 4.149 4.350 0.000 0.000 0.193 196 E C 1.635 178.449 176.600 0.357 0.000 0.988 196 E CA 0.806 57.419 56.400 0.355 0.000 0.804 196 E CB -0.215 29.752 29.700 0.445 0.000 0.745 196 E HN 0.466 nan 8.360 nan 0.000 0.458 197 Y N 1.343 121.756 120.300 0.188 0.000 2.114 197 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 197 Y C 1.944 177.800 175.900 -0.074 0.000 1.143 197 Y CA 1.308 59.288 58.100 -0.201 0.000 1.135 197 Y CB -0.085 38.020 38.460 -0.592 0.000 0.980 197 Y HN -0.042 nan 8.280 nan 0.000 0.499 198 I N 0.842 121.351 120.570 -0.103 0.000 2.286 198 I HA -0.262 3.908 4.170 0.000 0.000 0.248 198 I C 2.366 178.407 176.117 -0.126 0.000 1.115 198 I CA 1.711 62.912 61.300 -0.164 0.000 1.392 198 I CB -1.280 36.751 38.000 0.052 0.000 1.065 198 I HN 0.431 nan 8.210 nan 0.000 0.418 199 E N 0.598 120.785 120.200 -0.022 0.000 2.265 199 E HA -0.218 4.132 4.350 0.000 0.000 0.196 199 E C 1.624 178.216 176.600 -0.013 0.000 0.996 199 E CA 0.844 57.253 56.400 0.015 0.000 0.832 199 E CB 0.231 29.980 29.700 0.082 0.000 0.756 199 E HN 0.457 nan 8.360 nan 0.000 0.491 200 Q N 0.110 119.866 119.800 -0.073 0.000 2.360 200 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 200 Q C -0.169 175.736 176.000 -0.157 0.000 0.915 200 Q CA 0.282 56.044 55.803 -0.069 0.000 0.943 200 Q CB 0.659 29.372 28.738 -0.043 0.000 1.064 200 Q HN 0.040 nan 8.270 nan 0.000 0.511 201 R N 0.823 121.192 120.500 -0.218 0.000 2.637 201 R HA 0.392 4.732 4.340 0.000 0.000 0.291 201 R C -0.094 176.146 176.300 -0.099 0.000 0.963 201 R CA -0.641 55.338 56.100 -0.202 0.000 0.901 201 R CB 1.325 31.429 30.300 -0.327 0.000 1.160 201 R HN -0.049 nan 8.270 nan 0.000 0.457 202 K N 2.705 123.069 120.400 -0.060 0.000 2.469 202 K HA 0.039 4.359 4.320 0.000 0.000 0.274 202 K C -1.273 175.312 176.600 -0.025 0.000 0.983 202 K CA -0.834 55.436 56.287 -0.028 0.000 0.974 202 K CB 0.449 32.941 32.500 -0.013 0.000 0.913 202 K HN 0.318 nan 8.250 nan 0.000 0.493 203 P HA 0.070 nan 4.420 nan 0.000 0.253 203 P C -0.674 176.625 177.300 -0.002 0.000 1.281 203 P CA 0.003 63.102 63.100 -0.003 0.000 0.792 203 P CB -0.306 31.397 31.700 0.005 0.000 1.193 204 c N 1.110 119.705 118.600 -0.009 0.000 4.350 204 c HA -0.115 4.455 4.570 0.000 0.000 0.302 204 c C 1.109 175.205 174.090 0.010 0.000 1.390 204 c CA 1.004 57.332 56.329 -0.003 0.000 2.016 204 c CB -3.007 39.504 42.510 0.001 0.000 1.271 204 c HN 0.523 nan 8.230 nan 0.000 0.760 205 D N -0.450 119.958 120.400 0.013 0.000 2.431 205 D HA 0.171 4.811 4.640 0.000 0.000 0.213 205 D C 0.550 176.870 176.300 0.032 0.000 1.130 205 D CA 0.818 54.831 54.000 0.022 0.000 0.834 205 D CB 0.055 40.868 40.800 0.022 0.000 0.985 205 D HN 0.696 nan 8.370 nan 0.000 0.504 206 T N -1.684 112.891 114.554 0.034 0.000 2.930 206 T HA 0.738 5.088 4.350 0.000 0.000 0.290 206 T C 0.013 174.742 174.700 0.048 0.000 1.052 206 T CA -0.953 61.177 62.100 0.049 0.000 1.017 206 T CB 2.314 71.219 68.868 0.063 0.000 1.137 206 T HN 0.228 nan 8.240 nan 0.000 0.511 207 M N -0.314 119.320 119.600 0.056 0.000 2.578 207 M HA 0.592 5.072 4.480 0.000 0.000 0.276 207 M C -1.373 174.963 176.300 0.061 0.000 1.245 207 M CA -1.137 54.197 55.300 0.056 0.000 0.871 207 M CB 2.329 34.956 32.600 0.044 0.000 1.722 207 M HN 0.695 nan 8.290 nan 0.000 0.473 208 K N 2.163 122.602 120.400 0.064 0.000 2.234 208 K HA 0.626 4.946 4.320 0.000 0.000 0.282 208 K C -1.079 175.543 176.600 0.037 0.000 1.039 208 K CA -0.591 55.730 56.287 0.057 0.000 0.928 208 K CB 1.086 33.627 32.500 0.069 0.000 1.039 208 K HN 0.680 nan 8.250 nan 0.000 0.470 209 V N 0.663 120.591 119.914 0.023 0.000 2.823 209 V HA 0.881 5.001 4.120 0.000 0.000 0.312 209 V C 0.122 176.219 176.094 0.004 0.000 1.072 209 V CA 0.031 62.338 62.300 0.012 0.000 0.937 209 V CB 0.770 32.597 31.823 0.007 0.000 1.013 209 V HN 1.103 nan 8.190 nan 0.000 0.430 210 G N 1.965 110.767 108.800 0.004 0.000 2.855 210 G HA2 0.326 4.286 3.960 0.000 0.000 0.352 210 G HA3 0.326 4.286 3.960 0.000 0.000 0.352 210 G C 0.240 175.139 174.900 -0.001 0.000 1.415 210 G CA -0.047 45.054 45.100 0.002 0.000 0.871 210 G HN 2.153 nan 8.290 nan 0.000 0.543 211 G N -0.406 108.393 108.800 -0.001 0.000 2.562 211 G HA2 0.510 4.470 3.960 0.000 0.000 0.275 211 G HA3 0.510 4.470 3.960 0.000 0.000 0.275 211 G C 0.186 175.071 174.900 -0.026 0.000 1.196 211 G CA -0.099 44.995 45.100 -0.011 0.000 0.908 211 G HN 0.854 nan 8.290 nan 0.000 0.524 212 N N -0.400 118.272 118.700 -0.048 0.000 2.508 212 N HA 0.083 4.823 4.740 0.000 0.000 0.264 212 N C 1.492 176.943 175.510 -0.099 0.000 1.216 212 N CA -0.372 52.623 53.050 -0.091 0.000 0.943 212 N CB 1.482 39.902 38.487 -0.111 0.000 1.113 212 N HN 0.316 nan 8.380 nan 0.000 0.447 213 L N -0.223 120.885 121.223 -0.191 0.000 2.341 213 L HA 0.018 4.358 4.340 0.000 0.000 0.214 213 L C 0.264 177.023 176.870 -0.185 0.000 1.115 213 L CA 0.720 55.432 54.840 -0.212 0.000 0.820 213 L CB -0.378 41.346 42.059 -0.558 0.000 0.944 213 L HN 0.616 nan 8.230 nan 0.000 0.452 214 D N -2.517 117.733 120.400 -0.251 0.000 2.677 214 D HA 0.309 4.950 4.640 0.000 0.000 0.298 214 D C -0.929 175.274 176.300 -0.160 0.000 1.250 214 D CA -0.584 53.316 54.000 -0.167 0.000 0.888 214 D CB 1.516 42.198 40.800 -0.196 0.000 1.397 214 D HN -0.298 nan 8.370 nan 0.000 0.461 215 S N -0.811 114.812 115.700 -0.129 0.000 2.733 215 S HA 0.657 5.127 4.470 0.000 0.000 0.294 215 S C -0.625 173.883 174.600 -0.153 0.000 1.149 215 S CA -0.896 57.221 58.200 -0.138 0.000 1.034 215 S CB 1.055 64.194 63.200 -0.102 0.000 1.015 215 S HN 0.665 nan 8.310 nan 0.000 0.486 216 K N 1.079 121.357 120.400 -0.203 0.000 2.315 216 K HA 0.849 5.169 4.320 0.000 0.000 0.264 216 K C -0.630 175.791 176.600 -0.300 0.000 0.928 216 K CA -1.246 54.907 56.287 -0.222 0.000 0.768 216 K CB 0.770 33.142 32.500 -0.213 0.000 1.477 216 K HN 0.601 nan 8.250 nan 0.000 0.363 217 G N -0.218 108.383 108.800 -0.332 0.000 2.704 217 G HA2 0.557 4.518 3.960 0.000 0.000 0.293 217 G HA3 0.557 4.518 3.960 0.000 0.000 0.293 217 G C -2.022 172.643 174.900 -0.391 0.000 1.421 217 G CA -0.614 44.240 45.100 -0.410 0.000 0.870 217 G HN 0.280 nan 8.290 nan 0.000 0.492 218 Y N -0.141 119.877 120.300 -0.471 0.000 2.334 218 Y HA 0.701 5.251 4.550 -0.000 0.000 0.328 218 Y C 0.919 176.498 175.900 -0.535 0.000 1.130 218 Y CA -0.938 56.827 58.100 -0.558 0.000 1.163 218 Y CB 2.016 39.938 38.460 -0.897 0.000 1.207 218 Y HN 0.716 nan 8.280 nan 0.000 0.471 219 G N 0.808 109.677 108.800 0.115 0.000 2.574 219 G HA2 0.542 4.503 3.960 0.000 0.000 0.299 219 G HA3 0.542 4.503 3.960 0.000 0.000 0.299 219 G C -1.692 173.584 174.900 0.626 0.000 1.298 219 G CA -0.870 44.475 45.100 0.408 0.000 0.952 219 G HN 0.422 nan 8.290 nan 0.000 0.477 220 V N 0.803 121.015 119.914 0.496 0.000 2.488 220 V HA 0.534 4.655 4.120 0.000 0.000 0.277 220 V C 0.783 176.916 176.094 0.065 0.000 1.046 220 V CA -0.124 62.315 62.300 0.233 0.000 0.986 220 V CB 0.790 32.671 31.823 0.096 0.000 0.989 220 V HN 1.013 nan 8.190 nan 0.000 0.475 221 A N 4.406 127.158 122.820 -0.113 0.000 2.324 221 A HA 0.916 5.236 4.320 0.000 0.000 0.330 221 A C 0.137 177.558 177.584 -0.272 0.000 1.165 221 A CA -0.370 51.429 52.037 -0.397 0.000 0.813 221 A CB 1.392 19.953 19.000 -0.732 0.000 1.197 221 A HN 0.918 nan 8.150 nan 0.000 0.484 222 T N -0.181 114.206 114.554 -0.279 0.000 2.903 222 T HA 0.784 5.135 4.350 0.000 0.000 0.299 222 T C -3.211 171.361 174.700 -0.214 0.000 1.093 222 T CA -2.038 59.945 62.100 -0.194 0.000 1.002 222 T CB 1.723 70.515 68.868 -0.126 0.000 1.127 222 T HN 0.365 nan 8.240 nan 0.000 0.488 223 P HA 0.249 nan 4.420 nan 0.000 0.274 223 P C -0.433 176.784 177.300 -0.139 0.000 1.231 223 P CA -0.610 62.385 63.100 -0.175 0.000 0.790 223 P CB 0.437 32.052 31.700 -0.142 0.000 0.951 224 K N 1.179 121.497 120.400 -0.138 0.000 2.489 224 K HA 0.205 4.525 4.320 0.000 0.000 0.278 224 K C 1.502 178.058 176.600 -0.074 0.000 1.000 224 K CA 1.089 57.317 56.287 -0.099 0.000 1.012 224 K CB -0.742 31.703 32.500 -0.091 0.000 0.903 224 K HN 0.901 nan 8.250 nan 0.000 0.485 225 G N 1.278 110.045 108.800 -0.056 0.000 2.176 225 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 225 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 225 G C 0.315 175.191 174.900 -0.041 0.000 0.979 225 G CA 0.478 45.553 45.100 -0.042 0.000 0.641 225 G HN 0.623 nan 8.290 nan 0.000 0.530 226 S N 0.687 116.356 115.700 -0.051 0.000 2.537 226 S HA 0.445 4.915 4.470 0.000 0.000 0.286 226 S C 1.896 176.475 174.600 -0.034 0.000 1.299 226 S CA 0.927 59.099 58.200 -0.046 0.000 1.067 226 S CB 0.805 63.969 63.200 -0.060 0.000 0.864 226 S HN 1.494 nan 8.310 nan 0.000 0.494 227 S N 4.910 120.594 115.700 -0.026 0.000 2.547 227 S HA 0.022 4.492 4.470 0.000 0.000 0.235 227 S C 1.344 175.932 174.600 -0.020 0.000 0.980 227 S CA 0.438 58.626 58.200 -0.020 0.000 0.941 227 S CB -0.440 62.752 63.200 -0.014 0.000 0.763 227 S HN 0.753 nan 8.310 nan 0.000 0.532 228 L N 0.410 121.617 121.223 -0.027 0.000 2.558 228 L HA 0.255 4.595 4.340 0.000 0.000 0.225 228 L C 2.777 179.630 176.870 -0.029 0.000 1.128 228 L CA 0.076 54.900 54.840 -0.027 0.000 0.868 228 L CB -0.352 41.686 42.059 -0.035 0.000 1.006 228 L HN 0.304 nan 8.230 nan 0.000 0.454 229 R N 0.344 120.826 120.500 -0.031 0.000 2.082 229 R HA -0.175 4.165 4.340 0.000 0.000 0.234 229 R C 2.063 178.354 176.300 -0.015 0.000 1.136 229 R CA 2.322 58.405 56.100 -0.028 0.000 0.935 229 R CB -0.253 30.029 30.300 -0.029 0.000 0.842 229 R HN 0.207 nan 8.270 nan 0.000 0.430 230 T N 0.825 115.371 114.554 -0.013 0.000 2.770 230 T HA -0.004 4.346 4.350 0.000 0.000 0.263 230 T C -1.220 173.473 174.700 -0.011 0.000 1.039 230 T CA 1.111 63.205 62.100 -0.009 0.000 1.142 230 T CB -0.807 68.056 68.868 -0.009 0.000 0.868 230 T HN 0.305 nan 8.240 nan 0.000 0.435 231 P HA -0.047 nan 4.420 nan 0.000 0.216 231 P C 1.639 178.930 177.300 -0.015 0.000 1.153 231 P CA 0.637 63.730 63.100 -0.012 0.000 0.858 231 P CB -0.213 31.483 31.700 -0.006 0.000 0.789 232 V N -0.148 119.757 119.914 -0.015 0.000 2.295 232 V HA -0.253 3.868 4.120 0.000 0.000 0.246 232 V C 2.365 178.459 176.094 -0.001 0.000 1.049 232 V CA 2.267 64.558 62.300 -0.014 0.000 1.024 232 V CB -1.378 30.433 31.823 -0.020 0.000 0.648 232 V HN 0.152 nan 8.190 nan 0.000 0.447 233 N N 0.222 118.925 118.700 0.006 0.000 2.084 233 N HA -0.139 4.601 4.740 0.000 0.000 0.190 233 N C 1.671 177.181 175.510 0.000 0.000 1.030 233 N CA 1.632 54.693 53.050 0.019 0.000 0.849 233 N CB -0.281 38.218 38.487 0.019 0.000 1.012 233 N HN 0.431 nan 8.380 nan 0.000 0.423 234 L N -0.381 120.830 121.223 -0.020 0.000 2.093 234 L HA -0.046 4.294 4.340 0.000 0.000 0.208 234 L C 2.404 179.221 176.870 -0.088 0.000 1.085 234 L CA 1.046 55.859 54.840 -0.044 0.000 0.755 234 L CB -0.612 41.420 42.059 -0.045 0.000 0.904 234 L HN 0.228 nan 8.230 nan 0.000 0.435 235 A N -0.130 122.636 122.820 -0.091 0.000 1.902 235 A HA -0.146 4.175 4.320 0.000 0.000 0.217 235 A C 2.347 179.876 177.584 -0.093 0.000 1.181 235 A CA 1.728 53.675 52.037 -0.151 0.000 0.623 235 A CB -0.792 18.178 19.000 -0.051 0.000 0.818 235 A HN 0.178 nan 8.150 nan 0.000 0.443 236 V N 0.077 119.980 119.914 -0.017 0.000 2.343 236 V HA -0.260 3.860 4.120 0.000 0.000 0.247 236 V C 2.571 178.684 176.094 0.031 0.000 1.051 236 V CA 1.991 64.315 62.300 0.039 0.000 1.036 236 V CB -0.753 31.134 31.823 0.107 0.000 0.654 236 V HN 0.566 nan 8.190 nan 0.000 0.451 237 L N -0.661 120.565 121.223 0.006 0.000 2.046 237 L HA -0.195 4.145 4.340 0.000 0.000 0.208 237 L C 2.573 179.428 176.870 -0.025 0.000 1.077 237 L CA 1.675 56.515 54.840 -0.000 0.000 0.747 237 L CB -0.556 41.499 42.059 -0.007 0.000 0.896 237 L HN 0.274 nan 8.230 nan 0.000 0.432 238 K N 0.075 120.427 120.400 -0.080 0.000 2.057 238 K HA -0.145 4.175 4.320 0.000 0.000 0.207 238 K C 2.081 178.649 176.600 -0.054 0.000 1.049 238 K CA 1.196 57.416 56.287 -0.112 0.000 0.931 238 K CB -0.197 32.140 32.500 -0.273 0.000 0.714 238 K HN 0.201 nan 8.250 nan 0.000 0.440 239 L N 0.421 121.623 121.223 -0.034 0.000 2.046 239 L HA -0.198 4.142 4.340 0.000 0.000 0.208 239 L C 2.653 179.556 176.870 0.056 0.000 1.077 239 L CA 1.019 55.886 54.840 0.045 0.000 0.747 239 L CB -0.507 41.590 42.059 0.064 0.000 0.896 239 L HN 0.219 nan 8.230 nan 0.000 0.432 240 S N 0.021 115.755 115.700 0.056 0.000 2.353 240 S HA -0.234 4.236 4.470 0.000 0.000 0.222 240 S C 1.849 176.476 174.600 0.044 0.000 1.035 240 S CA 1.697 59.936 58.200 0.064 0.000 1.025 240 S CB -0.137 63.100 63.200 0.062 0.000 0.902 240 S HN 0.459 nan 8.310 nan 0.000 0.440 241 E N 0.363 120.579 120.200 0.026 0.000 2.274 241 E HA 0.043 4.394 4.350 0.000 0.000 0.194 241 E C 1.946 178.560 176.600 0.024 0.000 0.996 241 E CA 0.775 57.186 56.400 0.018 0.000 0.840 241 E CB -0.173 29.531 29.700 0.006 0.000 0.772 241 E HN 0.627 nan 8.360 nan 0.000 0.491 242 A N 0.099 122.938 122.820 0.031 0.000 2.251 242 A HA 0.271 4.591 4.320 0.000 0.000 0.209 242 A C 1.714 179.325 177.584 0.044 0.000 1.187 242 A CA 0.755 52.815 52.037 0.039 0.000 0.823 242 A CB -0.150 18.882 19.000 0.054 0.000 0.846 242 A HN 0.313 nan 8.150 nan 0.000 0.486 243 G N -1.794 107.035 108.800 0.048 0.000 2.157 243 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 243 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 243 G C 0.943 175.883 174.900 0.066 0.000 0.979 243 G CA 0.524 45.656 45.100 0.053 0.000 0.650 243 G HN 0.610 nan 8.290 nan 0.000 0.529 244 V N 0.894 120.849 119.914 0.068 0.000 2.453 244 V HA -0.066 4.054 4.120 0.000 0.000 0.247 244 V C 2.889 179.034 176.094 0.084 0.000 1.048 244 V CA 2.170 64.510 62.300 0.068 0.000 1.049 244 V CB -0.419 31.441 31.823 0.062 0.000 0.672 244 V HN 0.500 nan 8.190 nan 0.000 0.457 245 L N -0.298 120.991 121.223 0.111 0.000 2.083 245 L HA -0.156 4.184 4.340 0.000 0.000 0.209 245 L C 2.345 179.346 176.870 0.219 0.000 1.083 245 L CA 1.442 56.394 54.840 0.186 0.000 0.752 245 L CB -0.784 41.414 42.059 0.232 0.000 0.899 245 L HN 0.341 nan 8.230 nan 0.000 0.433 246 D N 0.300 120.789 120.400 0.147 0.000 2.117 246 D HA -0.190 4.450 4.640 0.000 0.000 0.198 246 D C 2.101 178.489 176.300 0.148 0.000 0.982 246 D CA 1.137 55.215 54.000 0.130 0.000 0.828 246 D CB 0.005 40.856 40.800 0.085 0.000 0.967 246 D HN 0.262 nan 8.370 nan 0.000 0.464 247 K N 0.740 121.215 120.400 0.124 0.000 2.057 247 K HA -0.094 4.226 4.320 0.000 0.000 0.207 247 K C 2.309 179.001 176.600 0.154 0.000 1.049 247 K CA 0.732 57.087 56.287 0.112 0.000 0.931 247 K CB -0.112 32.434 32.500 0.076 0.000 0.714 247 K HN 0.072 nan 8.250 nan 0.000 0.440 248 L N 0.777 122.115 121.223 0.191 0.000 2.093 248 L HA -0.149 4.191 4.340 0.000 0.000 0.208 248 L C 2.669 179.886 176.870 0.579 0.000 1.085 248 L CA 1.237 56.257 54.840 0.300 0.000 0.755 248 L CB -0.354 41.745 42.059 0.068 0.000 0.904 248 L HN 0.242 nan 8.230 nan 0.000 0.435 249 K N 0.214 120.919 120.400 0.509 0.000 2.057 249 K HA -0.174 4.146 4.320 0.000 0.000 0.207 249 K C 1.964 178.788 176.600 0.372 0.000 1.049 249 K CA 1.405 57.903 56.287 0.352 0.000 0.931 249 K CB 0.062 32.547 32.500 -0.025 0.000 0.714 249 K HN 0.248 nan 8.250 nan 0.000 0.440 250 N N 1.304 120.190 118.700 0.309 0.000 2.120 250 N HA -0.199 4.541 4.740 0.000 0.000 0.188 250 N C 1.585 177.230 175.510 0.226 0.000 1.024 250 N CA 1.177 54.419 53.050 0.320 0.000 0.852 250 N CB -0.204 38.421 38.487 0.230 0.000 1.003 250 N HN 0.285 nan 8.380 nan 0.000 0.424 251 K N -0.192 120.284 120.400 0.127 0.000 2.044 251 K HA -0.164 4.156 4.320 0.000 0.000 0.210 251 K C 1.467 177.936 176.600 -0.218 0.000 1.049 251 K CA 1.523 57.730 56.287 -0.134 0.000 0.927 251 K CB -0.163 32.152 32.500 -0.308 0.000 0.713 251 K HN 0.226 nan 8.250 nan 0.000 0.443 252 W N -1.390 120.062 121.300 0.254 0.000 2.996 252 W HA 0.120 4.780 4.660 0.000 0.000 0.270 252 W C 1.811 178.347 176.519 0.029 0.000 1.280 252 W CA -0.706 56.718 57.345 0.131 0.000 1.549 252 W CB 0.176 29.696 29.460 0.099 0.000 1.079 252 W HN 0.178 nan 8.180 nan 0.000 0.629 253 W N -2.343 118.950 121.300 -0.013 0.000 2.922 253 W HA 0.004 4.664 4.660 -0.000 0.000 0.260 253 W C 1.267 177.561 176.519 -0.375 0.000 1.088 253 W CA 0.698 57.845 57.345 -0.331 0.000 1.694 253 W CB -0.481 28.349 29.460 -1.050 0.000 1.064 253 W HN -0.143 nan 8.180 nan 0.000 0.611 254 Y N -0.102 120.408 120.300 0.349 0.000 2.581 254 Y HA 0.063 4.613 4.550 -0.000 0.000 0.271 254 Y C 1.879 177.846 175.900 0.111 0.000 1.100 254 Y CA -0.032 58.187 58.100 0.199 0.000 1.281 254 Y CB -0.950 37.613 38.460 0.172 0.000 1.237 254 Y HN -0.246 nan 8.280 nan 0.000 0.514 255 D N 0.947 121.473 120.400 0.210 0.000 2.149 255 D HA -0.115 4.525 4.640 0.000 0.000 0.198 255 D C 0.702 177.041 176.300 0.065 0.000 0.990 255 D CA 1.503 55.568 54.000 0.108 0.000 0.839 255 D CB -0.098 40.725 40.800 0.038 0.000 0.948 255 D HN 0.296 nan 8.370 nan 0.000 0.460 256 K N 0.287 120.717 120.400 0.050 0.000 2.861 256 K HA 0.313 4.633 4.320 0.000 0.000 0.210 256 K C 0.461 177.087 176.600 0.043 0.000 1.112 256 K CA -0.343 55.962 56.287 0.030 0.000 1.076 256 K CB 1.456 33.954 32.500 -0.003 0.000 0.853 256 K HN -0.068 nan 8.250 nan 0.000 0.463 257 G N 1.083 109.931 108.800 0.079 0.000 2.414 257 G HA2 -0.085 3.875 3.960 0.000 0.000 0.236 257 G HA3 -0.085 3.875 3.960 0.000 0.000 0.236 257 G C 0.152 175.076 174.900 0.039 0.000 1.293 257 G CA -0.128 45.015 45.100 0.072 0.000 0.869 257 G HN 0.377 nan 8.290 nan 0.000 0.556 258 E N 0.342 120.548 120.200 0.010 0.000 2.526 258 E HA 0.082 4.432 4.350 0.000 0.000 0.208 258 E C 0.500 177.104 176.600 0.007 0.000 0.997 258 E CA -0.073 56.329 56.400 0.003 0.000 0.961 258 E CB 0.703 30.393 29.700 -0.016 0.000 1.030 258 E HN 0.385 nan 8.360 nan 0.000 0.483 259 c N 1.199 119.808 118.600 0.016 0.000 2.849 259 c HA 0.493 5.063 4.570 0.000 0.000 0.271 259 c C 1.055 175.162 174.090 0.028 0.000 1.519 259 c CA -0.217 56.122 56.329 0.017 0.000 1.783 259 c CB -0.699 41.819 42.510 0.013 0.000 2.869 259 c HN 0.581 nan 8.230 nan 0.000 0.527 260 G N 0.000 108.819 108.800 0.032 0.000 5.446 260 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 260 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 260 G CA 0.000 45.118 45.100 0.030 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925