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 3a17_1_B DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM ESAIGEHLQC PRTLTRRVPD TYTPPFPMWV GRADDALQQV DATA SEQUENCE VMGYLGVQFR DEDQRPAALQ AMRDIVAGFD LPDGPAHHDL THHIDNQGYE DATA SEQUENCE NLIVVGYWKD VSSQHRWSTS TPIASWWESE DRLSDGLGFF REIVAPRAEQ DATA SEQUENCE FETLYAFQED LPGVGAVMDG ISGEINEHGY WGSMRERFPI SQTDWMQASG DATA SEQUENCE ELRVIAGDPA VGGRVVVRGH DNIALIRSGQ DWADAEADER SLYLDEILPT DATA SEQUENCE LQSGMDFLRD NGPAVGCYSN RFVRNIDIDG NFLDLSYNIG HWASLDQLER DATA SEQUENCE WSESHPTHLR IFTTFFRVAA GLSKLRLYHE VSVFDAADQL YEYINCHPGT DATA SEQUENCE GMLRDAVTI 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.555 174.600 -0.075 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 -8 S CB 0.000 63.103 63.200 -0.161 0.000 0.593 -7 G N 0.158 108.893 108.800 -0.108 0.000 2.684 -7 G HA2 0.429 4.389 3.960 -0.000 0.000 0.255 -7 G HA3 0.429 4.389 3.960 -0.000 0.000 0.255 -7 G C 0.676 175.552 174.900 -0.040 0.000 1.219 -7 G CA 0.025 45.082 45.100 -0.072 0.000 0.901 -7 G HN 0.914 nan 8.290 nan 0.000 0.548 -6 L N -0.014 121.194 121.223 -0.026 0.000 2.083 -6 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 -6 L C 1.112 177.982 176.870 -0.001 0.000 1.083 -6 L CA 1.436 56.270 54.840 -0.010 0.000 0.752 -6 L CB 0.023 42.078 42.059 -0.007 0.000 0.899 -6 L HN 0.186 nan 8.230 nan 0.000 0.433 -5 V N 0.804 120.713 119.914 -0.008 0.000 2.325 -5 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 -5 V C -2.201 173.889 176.094 -0.008 0.000 1.016 -5 V CA -1.593 60.709 62.300 0.003 0.000 0.818 -5 V CB 0.521 32.347 31.823 0.004 0.000 1.019 -5 V HN 0.117 nan 8.190 nan 0.000 0.434 -4 P HA 0.460 nan 4.420 nan 0.000 0.271 -4 P C -0.320 176.998 177.300 0.031 0.000 1.216 -4 P CA -0.218 62.895 63.100 0.021 0.000 0.776 -4 P CB 0.780 32.519 31.700 0.065 0.000 0.881 -3 R N 0.987 121.518 120.500 0.051 0.000 2.869 -3 R HA 0.657 4.997 4.340 -0.000 0.000 0.263 -3 R C 0.751 177.105 176.300 0.089 0.000 1.066 -3 R CA -0.176 55.943 56.100 0.033 0.000 0.960 -3 R CB 0.616 30.912 30.300 -0.007 0.000 1.221 -3 R HN 0.710 nan 8.270 nan 0.000 0.474 -2 G N 0.778 109.592 108.800 0.023 0.000 2.634 -2 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.309 -2 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.309 -2 G C 0.778 175.686 174.900 0.013 0.000 1.265 -2 G CA 1.157 46.271 45.100 0.023 0.000 0.998 -2 G HN 0.764 nan 8.290 nan 0.000 0.551 -1 S N -0.422 115.245 115.700 -0.054 0.000 2.561 -1 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 -1 S C 1.665 176.136 174.600 -0.215 0.000 0.977 -1 S CA 1.689 59.800 58.200 -0.150 0.000 0.926 -1 S CB -0.259 62.811 63.200 -0.217 0.000 0.769 -1 S HN 0.787 nan 8.310 nan 0.000 0.533 0 H N 0.280 119.349 119.070 -0.003 0.000 2.551 0 H HA 0.389 4.945 4.556 -0.001 0.000 0.266 0 H C 0.787 176.117 175.328 0.004 0.000 0.964 0 H CA 0.171 56.219 56.048 -0.000 0.000 1.180 0 H CB -0.137 29.623 29.762 -0.003 0.000 1.408 0 H HN 0.344 nan 8.280 nan 0.000 0.563 1 M N 1.285 120.942 119.600 0.095 0.000 2.250 1 M HA -0.028 4.452 4.480 -0.000 0.000 0.325 1 M C 0.425 176.753 176.300 0.046 0.000 1.084 1 M CA 0.497 55.833 55.300 0.060 0.000 1.161 1 M CB 0.677 33.298 32.600 0.035 0.000 1.481 1 M HN 0.313 nan 8.290 nan 0.000 0.449 2 E N 0.792 121.022 120.200 0.049 0.000 2.418 2 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 2 E C -0.539 176.079 176.600 0.031 0.000 1.070 2 E CA 0.017 56.443 56.400 0.043 0.000 0.931 2 E CB 0.774 30.510 29.700 0.060 0.000 0.954 2 E HN 0.498 nan 8.360 nan 0.000 0.439 3 S N 0.295 116.006 115.700 0.018 0.000 2.608 3 S HA 0.395 4.865 4.470 -0.000 0.000 0.291 3 S C 0.751 175.351 174.600 -0.001 0.000 1.146 3 S CA -0.049 58.154 58.200 0.005 0.000 1.043 3 S CB 1.526 64.718 63.200 -0.012 0.000 1.037 3 S HN 0.557 nan 8.310 nan 0.000 0.520 4 A N 4.063 126.876 122.820 -0.012 0.000 1.972 4 A HA 0.166 4.485 4.320 -0.000 0.000 0.219 4 A C 0.814 178.360 177.584 -0.065 0.000 1.169 4 A CA 0.843 52.860 52.037 -0.034 0.000 0.635 4 A CB -0.726 18.244 19.000 -0.050 0.000 0.810 4 A HN 0.809 nan 8.150 nan 0.000 0.446 5 I N 1.170 121.698 120.570 -0.070 0.000 2.452 5 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 5 I C 1.200 177.254 176.117 -0.106 0.000 1.079 5 I CA -0.433 60.803 61.300 -0.106 0.000 1.387 5 I CB 0.612 38.553 38.000 -0.097 0.000 1.404 5 I HN 0.231 nan 8.210 nan 0.000 0.522 6 G N 4.336 113.046 108.800 -0.151 0.000 2.474 6 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.233 6 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.233 6 G C 0.758 175.552 174.900 -0.177 0.000 1.278 6 G CA -0.221 44.792 45.100 -0.145 0.000 0.861 6 G HN 0.882 nan 8.290 nan 0.000 0.567 7 E N 0.642 120.822 120.200 -0.033 0.000 2.058 7 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 7 E C 2.032 178.622 176.600 -0.015 0.000 0.997 7 E CA 1.844 58.245 56.400 0.001 0.000 0.801 7 E CB -0.110 29.628 29.700 0.063 0.000 0.746 7 E HN 0.893 nan 8.360 nan 0.000 0.450 8 H N -1.130 117.935 119.070 -0.008 0.000 2.545 8 H HA 0.021 4.577 4.556 0.000 0.000 0.282 8 H C 1.599 176.922 175.328 -0.008 0.000 1.020 8 H CA 0.838 56.883 56.048 -0.005 0.000 1.243 8 H CB -0.077 29.685 29.762 -0.000 0.000 1.377 8 H HN 0.180 nan 8.280 nan 0.000 0.581 9 L N 0.129 121.061 121.223 -0.484 0.000 2.640 9 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 9 L C 0.358 177.125 176.870 -0.171 0.000 1.123 9 L CA -0.098 54.539 54.840 -0.338 0.000 0.900 9 L CB 0.174 41.968 42.059 -0.443 0.000 1.146 9 L HN 0.281 nan 8.230 nan 0.000 0.484 10 Q N 0.314 120.035 119.800 -0.131 0.000 2.327 10 Q HA 0.327 4.667 4.340 -0.000 0.000 0.254 10 Q C -0.400 175.567 176.000 -0.055 0.000 0.952 10 Q CA -0.148 55.606 55.803 -0.082 0.000 0.884 10 Q CB 1.721 30.422 28.738 -0.063 0.000 1.224 10 Q HN 0.398 nan 8.270 nan 0.000 0.422 11 C N -0.415 118.856 119.300 -0.049 0.000 3.340 11 C HA 0.717 5.177 4.460 -0.000 0.000 0.333 11 C C -2.744 172.224 174.990 -0.037 0.000 1.464 11 C CA -2.199 56.797 59.018 -0.037 0.000 1.337 11 C CB 0.192 27.911 27.740 -0.035 0.000 1.740 11 C HN 0.594 nan 8.230 nan 0.000 0.450 12 P HA 0.315 nan 4.420 nan 0.000 0.266 12 P C -0.435 176.839 177.300 -0.044 0.000 1.215 12 P CA 0.380 63.460 63.100 -0.033 0.000 0.763 12 P CB 0.251 31.936 31.700 -0.025 0.000 0.806 13 R N 1.486 121.955 120.500 -0.051 0.000 2.491 13 R HA 0.166 4.506 4.340 -0.000 0.000 0.283 13 R C 1.312 177.571 176.300 -0.068 0.000 1.072 13 R CA 0.376 56.435 56.100 -0.068 0.000 1.048 13 R CB 0.361 30.617 30.300 -0.072 0.000 0.983 13 R HN 0.549 nan 8.270 nan 0.000 0.450 14 T N -0.520 113.981 114.554 -0.089 0.000 3.000 14 T HA 0.197 4.547 4.350 -0.000 0.000 0.248 14 T C 0.723 175.349 174.700 -0.123 0.000 1.034 14 T CA -0.040 62.010 62.100 -0.084 0.000 1.060 14 T CB 0.350 69.175 68.868 -0.072 0.000 0.983 14 T HN 0.256 nan 8.240 nan 0.000 0.482 15 L N 3.431 124.537 121.223 -0.196 0.000 2.305 15 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 15 L C 0.396 177.152 176.870 -0.189 0.000 1.013 15 L CA -0.994 53.681 54.840 -0.275 0.000 0.819 15 L CB 1.721 43.440 42.059 -0.566 0.000 1.227 15 L HN 0.243 nan 8.230 nan 0.000 0.417 16 T N -0.020 114.457 114.554 -0.128 0.000 2.881 16 T HA 0.497 4.847 4.350 -0.000 0.000 0.278 16 T C 0.406 175.062 174.700 -0.072 0.000 0.982 16 T CA -0.866 61.184 62.100 -0.083 0.000 0.989 16 T CB 1.285 70.122 68.868 -0.051 0.000 1.058 16 T HN 0.459 nan 8.240 nan 0.000 0.529 17 R N -0.025 120.442 120.500 -0.054 0.000 2.738 17 R HA 0.329 4.669 4.340 -0.000 0.000 0.275 17 R C 1.649 177.923 176.300 -0.043 0.000 1.121 17 R CA -0.602 55.476 56.100 -0.036 0.000 1.207 17 R CB 0.356 30.630 30.300 -0.043 0.000 1.141 17 R HN 0.828 nan 8.270 nan 0.000 0.571 18 R N -0.687 119.785 120.500 -0.048 0.000 2.362 18 R HA 0.134 4.474 4.340 -0.000 0.000 0.227 18 R C -0.013 176.171 176.300 -0.194 0.000 0.905 18 R CA -0.121 55.935 56.100 -0.073 0.000 1.067 18 R CB 0.112 30.411 30.300 -0.001 0.000 1.078 18 R HN 0.322 nan 8.270 nan 0.000 0.516 19 V N -2.201 117.541 119.914 -0.286 0.000 2.914 19 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 19 V C -2.820 173.173 176.094 -0.169 0.000 1.084 19 V CA -3.074 59.027 62.300 -0.331 0.000 0.963 19 V CB 1.840 33.215 31.823 -0.746 0.000 1.025 19 V HN -0.096 nan 8.190 nan 0.000 0.432 20 P HA 0.281 nan 4.420 nan 0.000 0.271 20 P C 0.119 177.408 177.300 -0.019 0.000 1.233 20 P CA -0.112 62.962 63.100 -0.043 0.000 0.789 20 P CB 0.482 32.169 31.700 -0.021 0.000 0.951 21 D N -0.395 119.994 120.400 -0.020 0.000 2.310 21 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 21 D C 1.567 177.870 176.300 0.006 0.000 0.965 21 D CA 1.406 55.399 54.000 -0.013 0.000 0.879 21 D CB -0.313 40.464 40.800 -0.039 0.000 0.921 21 D HN 0.508 nan 8.370 nan 0.000 0.510 22 T N -2.195 112.364 114.554 0.007 0.000 3.118 22 T HA -0.132 4.218 4.350 -0.000 0.000 0.260 22 T C 0.985 175.686 174.700 0.001 0.000 1.139 22 T CA -0.436 61.665 62.100 0.002 0.000 1.085 22 T CB -0.627 68.236 68.868 -0.008 0.000 0.934 22 T HN 0.062 nan 8.240 nan 0.000 0.518 23 Y N 3.984 124.227 120.300 -0.095 0.000 2.904 23 Y HA 0.231 4.780 4.550 -0.003 0.000 0.336 23 Y C 0.154 175.988 175.900 -0.110 0.000 1.263 23 Y CA 0.294 58.320 58.100 -0.124 0.000 1.547 23 Y CB 0.261 38.612 38.460 -0.181 0.000 1.272 23 Y HN 0.311 nan 8.280 nan 0.000 0.596 24 T N 6.331 120.286 114.554 -0.997 0.000 2.841 24 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 24 T C -2.914 171.076 174.700 -1.185 0.000 0.991 24 T CA -2.232 59.371 62.100 -0.827 0.000 0.966 24 T CB 1.636 70.261 68.868 -0.404 0.000 0.962 24 T HN 0.400 nan 8.240 nan 0.000 0.438 25 P HA 0.232 nan 4.420 nan 0.000 0.271 25 P C -1.571 175.392 177.300 -0.562 0.000 1.216 25 P CA -1.466 61.217 63.100 -0.696 0.000 0.776 25 P CB 0.273 31.557 31.700 -0.693 0.000 0.881 26 P HA 0.023 nan 4.420 nan 0.000 0.233 26 P C -0.383 176.739 177.300 -0.296 0.000 1.167 26 P CA 0.969 63.812 63.100 -0.429 0.000 0.770 26 P CB -0.018 31.443 31.700 -0.398 0.000 0.837 27 F N -2.308 117.558 119.950 -0.140 0.000 2.654 27 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 27 F C -3.261 172.493 175.800 -0.077 0.000 1.108 27 F CA -3.745 54.188 58.000 -0.113 0.000 0.957 27 F CB -0.079 38.829 39.000 -0.154 0.000 1.309 27 F HN -0.404 nan 8.300 nan 0.000 0.446 28 P HA 0.358 nan 4.420 nan 0.000 0.275 28 P C -0.912 175.952 177.300 -0.726 0.000 1.227 28 P CA -0.072 62.814 63.100 -0.356 0.000 0.781 28 P CB 1.197 32.636 31.700 -0.434 0.000 0.906 29 M N 1.667 120.651 119.600 -1.026 0.000 2.631 29 M HA 0.503 4.982 4.480 -0.000 0.000 0.288 29 M C -0.744 174.946 176.300 -1.016 0.000 1.260 29 M CA -0.323 54.340 55.300 -1.061 0.000 0.842 29 M CB 2.353 34.297 32.600 -1.094 0.000 1.743 29 M HN 0.435 nan 8.290 nan 0.000 0.461 30 W N 0.906 122.140 121.300 -0.110 0.000 2.975 30 W HA 0.758 5.419 4.660 0.002 0.000 0.342 30 W C -0.772 175.763 176.519 0.026 0.000 1.168 30 W CA -0.817 56.508 57.345 -0.033 0.000 1.141 30 W CB 1.480 30.922 29.460 -0.031 0.000 1.445 30 W HN 0.541 nan 8.180 nan 0.000 0.560 31 V N -0.894 119.191 119.914 0.285 0.000 3.040 31 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 31 V C 0.031 176.267 176.094 0.236 0.000 1.115 31 V CA -0.884 61.564 62.300 0.248 0.000 0.998 31 V CB 1.101 32.969 31.823 0.075 0.000 1.042 31 V HN 0.652 nan 8.190 nan 0.000 0.433 32 G N 2.374 111.355 108.800 0.301 0.000 2.380 32 G HA2 0.466 4.426 3.960 -0.000 0.000 0.242 32 G HA3 0.466 4.426 3.960 -0.000 0.000 0.242 32 G C -0.186 174.770 174.900 0.093 0.000 1.298 32 G CA -0.380 44.814 45.100 0.156 0.000 0.878 32 G HN 0.735 nan 8.290 nan 0.000 0.542 33 R N 0.288 120.821 120.500 0.053 0.000 2.637 33 R HA 0.776 5.116 4.340 -0.000 0.000 0.291 33 R C -0.389 175.948 176.300 0.062 0.000 0.963 33 R CA -0.662 55.470 56.100 0.053 0.000 0.901 33 R CB 1.934 32.257 30.300 0.039 0.000 1.160 33 R HN 0.780 nan 8.270 nan 0.000 0.457 34 A N 1.787 124.664 122.820 0.095 0.000 2.540 34 A HA 0.407 4.727 4.320 -0.000 0.000 0.297 34 A C -1.022 176.630 177.584 0.114 0.000 1.056 34 A CA -0.933 51.162 52.037 0.095 0.000 0.700 34 A CB 1.227 20.305 19.000 0.130 0.000 1.280 34 A HN 0.707 nan 8.150 nan 0.000 0.398 35 D N 0.723 121.113 120.400 -0.017 0.000 2.414 35 D HA 0.237 4.877 4.640 -0.000 0.000 0.259 35 D C 0.635 176.654 176.300 -0.469 0.000 1.269 35 D CA 0.273 54.136 54.000 -0.228 0.000 1.028 35 D CB 0.277 40.985 40.800 -0.154 0.000 1.093 35 D HN 0.477 nan 8.370 nan 0.000 0.545 36 D N -1.333 118.639 120.400 -0.714 0.000 2.378 36 D HA -0.079 4.560 4.640 -0.000 0.000 0.222 36 D C 1.648 177.859 176.300 -0.149 0.000 0.980 36 D CA 0.956 54.658 54.000 -0.496 0.000 0.907 36 D CB -0.585 40.011 40.800 -0.340 0.000 0.899 36 D HN 0.409 nan 8.370 nan 0.000 0.527 37 A N 0.456 123.210 122.820 -0.110 0.000 1.933 37 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 37 A C 1.402 178.995 177.584 0.015 0.000 1.175 37 A CA 0.319 52.337 52.037 -0.032 0.000 0.628 37 A CB -0.659 18.326 19.000 -0.026 0.000 0.814 37 A HN 0.395 nan 8.150 nan 0.000 0.444 38 L N 0.399 121.641 121.223 0.032 0.000 2.369 38 L HA 0.122 4.462 4.340 -0.000 0.000 0.279 38 L C 0.844 177.795 176.870 0.135 0.000 1.108 38 L CA -0.185 54.715 54.840 0.100 0.000 0.852 38 L CB 0.739 42.879 42.059 0.137 0.000 1.169 38 L HN 0.379 nan 8.230 nan 0.000 0.452 39 Q N 3.374 123.256 119.800 0.138 0.000 2.477 39 Q HA 0.181 4.521 4.340 -0.000 0.000 0.252 39 Q C -0.225 175.880 176.000 0.174 0.000 0.869 39 Q CA 0.243 56.131 55.803 0.142 0.000 0.969 39 Q CB 1.340 30.139 28.738 0.101 0.000 1.144 39 Q HN 0.722 nan 8.270 nan 0.000 0.577 40 Q N 0.856 120.762 119.800 0.177 0.000 2.364 40 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 40 Q C -1.397 174.708 176.000 0.176 0.000 0.956 40 Q CA -0.408 55.510 55.803 0.192 0.000 0.924 40 Q CB 2.336 31.159 28.738 0.143 0.000 1.413 40 Q HN 0.064 nan 8.270 nan 0.000 0.418 41 V N 0.371 120.398 119.914 0.188 0.000 2.966 41 V HA 0.870 4.990 4.120 -0.000 0.000 0.317 41 V C -0.662 175.521 176.094 0.147 0.000 1.070 41 V CA -0.518 61.871 62.300 0.148 0.000 1.008 41 V CB 1.863 33.718 31.823 0.054 0.000 1.070 41 V HN 0.493 nan 8.190 nan 0.000 0.457 42 V N 3.859 123.887 119.914 0.190 0.000 2.444 42 V HA 0.489 4.608 4.120 -0.000 0.000 0.294 42 V C -0.114 176.114 176.094 0.224 0.000 1.022 42 V CA -0.362 62.032 62.300 0.156 0.000 0.850 42 V CB 1.450 33.283 31.823 0.017 0.000 0.992 42 V HN 0.941 nan 8.190 nan 0.000 0.426 43 M N 4.414 124.077 119.600 0.104 0.000 2.080 43 M HA 0.506 4.986 4.480 -0.000 0.000 0.350 43 M C 0.528 176.834 176.300 0.009 0.000 1.143 43 M CA -0.082 55.183 55.300 -0.059 0.000 1.064 43 M CB 1.337 33.989 32.600 0.085 0.000 1.429 43 M HN 0.714 nan 8.290 nan 0.000 0.418 44 G N 3.038 111.832 108.800 -0.009 0.000 2.547 44 G HA2 0.479 4.439 3.960 -0.000 0.000 0.327 44 G HA3 0.479 4.439 3.960 -0.000 0.000 0.327 44 G C -1.341 173.555 174.900 -0.007 0.000 1.118 44 G CA -0.262 44.895 45.100 0.095 0.000 1.022 44 G HN 0.568 nan 8.290 nan 0.000 0.464 45 Y N 2.567 122.918 120.300 0.085 0.000 2.477 45 Y HA 0.366 4.916 4.550 -0.000 0.000 0.349 45 Y C -0.070 175.893 175.900 0.105 0.000 0.977 45 Y CA -0.734 57.453 58.100 0.145 0.000 1.214 45 Y CB 1.367 39.990 38.460 0.272 0.000 1.124 45 Y HN 0.203 nan 8.280 nan 0.000 0.521 46 L N 3.554 124.865 121.223 0.147 0.000 2.287 46 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 46 L C 0.517 177.291 176.870 -0.161 0.000 1.022 46 L CA -0.634 54.215 54.840 0.015 0.000 0.814 46 L CB 1.493 43.613 42.059 0.101 0.000 1.217 46 L HN 0.685 nan 8.230 nan 0.000 0.420 47 G N 2.367 110.814 108.800 -0.588 0.000 2.448 47 G HA2 0.695 4.655 3.960 -0.000 0.000 0.324 47 G HA3 0.695 4.655 3.960 -0.000 0.000 0.324 47 G C -1.495 173.261 174.900 -0.240 0.000 1.203 47 G CA -0.477 44.049 45.100 -0.956 0.000 0.954 47 G HN 0.295 nan 8.290 nan 0.000 0.480 48 V N 0.901 120.832 119.914 0.029 0.000 2.588 48 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 48 V C -0.250 175.997 176.094 0.255 0.000 1.042 48 V CA -0.751 61.655 62.300 0.177 0.000 0.877 48 V CB 1.502 33.475 31.823 0.250 0.000 0.996 48 V HN 0.835 nan 8.190 nan 0.000 0.425 49 Q N 4.109 124.039 119.800 0.216 0.000 2.353 49 Q HA 0.786 5.126 4.340 -0.000 0.000 0.268 49 Q C -1.765 174.463 176.000 0.381 0.000 1.045 49 Q CA -0.581 55.403 55.803 0.302 0.000 0.811 49 Q CB 2.363 31.270 28.738 0.283 0.000 1.305 49 Q HN 0.757 nan 8.270 nan 0.000 0.447 50 F N 0.268 120.318 119.950 0.168 0.000 2.686 50 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 50 F C -0.479 175.365 175.800 0.074 0.000 1.128 50 F CA -1.007 57.068 58.000 0.125 0.000 0.946 50 F CB 1.375 40.400 39.000 0.043 0.000 1.336 50 F HN 0.561 nan 8.300 nan 0.000 0.457 51 R N -0.594 119.892 120.500 -0.023 0.000 2.383 51 R HA 0.217 4.557 4.340 -0.000 0.000 0.205 51 R C -0.969 175.248 176.300 -0.139 0.000 0.875 51 R CA 0.053 55.928 56.100 -0.376 0.000 1.039 51 R CB 0.330 30.127 30.300 -0.839 0.000 1.267 51 R HN 0.788 nan 8.270 nan 0.000 0.635 52 D N 1.069 121.500 120.400 0.051 0.000 2.210 52 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 52 D C 0.801 177.202 176.300 0.170 0.000 1.062 52 D CA -0.205 53.836 54.000 0.068 0.000 0.891 52 D CB 1.456 42.283 40.800 0.044 0.000 1.186 52 D HN -0.105 nan 8.370 nan 0.000 0.432 53 E N 0.998 121.261 120.200 0.106 0.000 2.130 53 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 53 E C 0.870 177.520 176.600 0.084 0.000 0.998 53 E CA 1.184 57.654 56.400 0.116 0.000 0.806 53 E CB -0.062 29.676 29.700 0.064 0.000 0.738 53 E HN 0.589 nan 8.360 nan 0.000 0.459 54 D N -0.625 119.804 120.400 0.048 0.000 2.363 54 D HA -0.091 4.549 4.640 -0.000 0.000 0.226 54 D C 1.313 177.601 176.300 -0.021 0.000 1.020 54 D CA 0.368 54.374 54.000 0.010 0.000 0.892 54 D CB -0.212 40.592 40.800 0.006 0.000 0.900 54 D HN 0.130 nan 8.370 nan 0.000 0.531 55 Q N -0.573 119.214 119.800 -0.022 0.000 2.356 55 Q HA 0.156 4.496 4.340 -0.000 0.000 0.205 55 Q C 1.820 177.565 176.000 -0.425 0.000 0.901 55 Q CA -0.283 55.437 55.803 -0.138 0.000 0.938 55 Q CB 0.321 29.043 28.738 -0.027 0.000 1.081 55 Q HN 0.245 nan 8.270 nan 0.000 0.517 56 R N 1.242 121.514 120.500 -0.380 0.000 2.080 56 R HA -0.137 4.202 4.340 -0.000 0.000 0.236 56 R C -0.848 175.265 176.300 -0.312 0.000 1.137 56 R CA 1.635 57.449 56.100 -0.477 0.000 0.943 56 R CB -0.704 29.523 30.300 -0.122 0.000 0.846 56 R HN 0.139 nan 8.270 nan 0.000 0.431 57 P HA -0.069 nan 4.420 nan 0.000 0.217 57 P C 0.693 177.929 177.300 -0.106 0.000 1.150 57 P CA 1.807 64.841 63.100 -0.111 0.000 0.832 57 P CB -0.048 31.610 31.700 -0.069 0.000 0.787 58 A N -0.184 122.561 122.820 -0.126 0.000 1.969 58 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 58 A C 2.271 179.803 177.584 -0.087 0.000 1.169 58 A CA 1.828 53.817 52.037 -0.079 0.000 0.635 58 A CB -1.439 17.520 19.000 -0.067 0.000 0.810 58 A HN 0.197 nan 8.150 nan 0.000 0.445 59 A N -0.246 122.424 122.820 -0.250 0.000 1.897 59 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 59 A C 2.098 179.633 177.584 -0.081 0.000 1.181 59 A CA 1.218 53.112 52.037 -0.238 0.000 0.620 59 A CB -0.544 18.020 19.000 -0.726 0.000 0.821 59 A HN 0.431 nan 8.150 nan 0.000 0.443 60 L N -0.859 120.294 121.223 -0.117 0.000 2.131 60 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 60 L C 2.808 179.670 176.870 -0.012 0.000 1.092 60 L CA 1.546 56.362 54.840 -0.041 0.000 0.759 60 L CB -0.347 41.678 42.059 -0.057 0.000 0.903 60 L HN 0.433 nan 8.230 nan 0.000 0.435 61 Q N 0.234 120.030 119.800 -0.007 0.000 2.083 61 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 61 Q C 2.246 178.282 176.000 0.060 0.000 0.969 61 Q CA 1.875 57.688 55.803 0.016 0.000 0.838 61 Q CB -0.259 28.491 28.738 0.020 0.000 0.900 61 Q HN 0.401 nan 8.270 nan 0.000 0.436 62 A N 0.380 123.284 122.820 0.139 0.000 1.940 62 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 62 A C 2.145 179.825 177.584 0.159 0.000 1.176 62 A CA 1.729 53.936 52.037 0.284 0.000 0.631 62 A CB -0.683 18.626 19.000 0.515 0.000 0.814 62 A HN 0.586 nan 8.150 nan 0.000 0.446 63 M N -1.029 118.628 119.600 0.096 0.000 2.099 63 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 63 M C 2.309 178.550 176.300 -0.098 0.000 1.067 63 M CA 1.536 56.844 55.300 0.013 0.000 1.124 63 M CB -0.205 32.425 32.600 0.050 0.000 1.353 63 M HN 0.371 nan 8.290 nan 0.000 0.410 64 R N 0.332 120.789 120.500 -0.072 0.000 2.105 64 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 64 R C 1.580 177.771 176.300 -0.181 0.000 1.135 64 R CA 1.779 57.815 56.100 -0.107 0.000 0.967 64 R CB -0.390 29.873 30.300 -0.062 0.000 0.861 64 R HN 0.507 nan 8.270 nan 0.000 0.442 65 D N 0.364 120.646 120.400 -0.195 0.000 2.103 65 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 65 D C 1.904 177.885 176.300 -0.532 0.000 0.978 65 D CA 1.036 54.847 54.000 -0.315 0.000 0.829 65 D CB -0.172 40.464 40.800 -0.273 0.000 0.981 65 D HN 0.216 nan 8.370 nan 0.000 0.464 66 I N 0.547 120.753 120.570 -0.607 0.000 2.286 66 I HA -0.214 3.955 4.170 -0.000 0.000 0.248 66 I C 2.382 177.940 176.117 -0.933 0.000 1.115 66 I CA 0.590 61.457 61.300 -0.721 0.000 1.392 66 I CB -0.157 37.529 38.000 -0.524 0.000 1.065 66 I HN -0.116 nan 8.210 nan 0.000 0.418 67 V N 0.968 120.429 119.914 -0.755 0.000 2.358 67 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 67 V C 2.731 178.529 176.094 -0.493 0.000 1.047 67 V CA 1.841 63.665 62.300 -0.793 0.000 1.035 67 V CB -0.845 30.732 31.823 -0.410 0.000 0.658 67 V HN 0.483 nan 8.190 nan 0.000 0.452 68 A N 0.643 123.266 122.820 -0.329 0.000 1.933 68 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 68 A C 2.375 179.881 177.584 -0.131 0.000 1.175 68 A CA 1.825 53.752 52.037 -0.183 0.000 0.628 68 A CB -1.159 17.746 19.000 -0.158 0.000 0.814 68 A HN 0.545 nan 8.150 nan 0.000 0.444 69 G N -1.610 107.066 108.800 -0.207 0.000 2.498 69 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.219 69 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.219 69 G C 1.076 176.214 174.900 0.396 0.000 1.119 69 G CA 0.848 45.951 45.100 0.004 0.000 0.766 69 G HN 0.414 nan 8.290 nan 0.000 0.552 70 F N 1.211 121.201 119.950 0.067 0.000 2.558 70 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 70 F C 1.825 177.618 175.800 -0.013 0.000 1.119 70 F CA -0.318 57.653 58.000 -0.049 0.000 1.451 70 F CB -0.136 38.672 39.000 -0.321 0.000 1.091 70 F HN 0.110 nan 8.300 nan 0.000 0.563 71 D N 0.364 120.870 120.400 0.178 0.000 2.312 71 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 71 D C 1.187 177.562 176.300 0.125 0.000 0.964 71 D CA 0.454 54.520 54.000 0.111 0.000 0.877 71 D CB 0.091 40.926 40.800 0.057 0.000 0.924 71 D HN 0.162 nan 8.370 nan 0.000 0.515 72 L N 1.178 122.514 121.223 0.189 0.000 2.476 72 L HA 0.152 4.492 4.340 -0.000 0.000 0.264 72 L C -1.834 175.165 176.870 0.216 0.000 1.224 72 L CA -1.599 53.352 54.840 0.186 0.000 0.821 72 L CB -0.400 41.778 42.059 0.198 0.000 1.101 72 L HN -0.230 nan 8.230 nan 0.000 0.488 73 P HA -0.013 nan 4.420 nan 0.000 0.266 73 P C -0.487 176.968 177.300 0.258 0.000 1.195 73 P CA 0.201 63.399 63.100 0.163 0.000 0.768 73 P CB 0.279 32.046 31.700 0.112 0.000 0.838 74 D N -0.254 120.275 120.400 0.215 0.000 2.945 74 D HA -0.122 4.518 4.640 -0.000 0.000 0.225 74 D C 0.777 177.285 176.300 0.347 0.000 1.158 74 D CA 1.407 55.566 54.000 0.265 0.000 0.805 74 D CB -1.267 39.693 40.800 0.266 0.000 1.098 74 D HN 0.597 nan 8.370 nan 0.000 0.426 75 G N 0.615 109.535 108.800 0.200 0.000 2.651 75 G HA2 0.416 4.376 3.960 -0.000 0.000 0.260 75 G HA3 0.416 4.376 3.960 -0.000 0.000 0.260 75 G C -2.199 172.448 174.900 -0.420 0.000 1.216 75 G CA -0.677 44.373 45.100 -0.085 0.000 0.913 75 G HN -0.004 nan 8.290 nan 0.000 0.535 76 P HA 0.199 nan 4.420 nan 0.000 0.271 76 P C 0.482 177.283 177.300 -0.832 0.000 1.216 76 P CA 0.131 62.140 63.100 -1.818 0.000 0.776 76 P CB 1.462 31.720 31.700 -2.403 0.000 0.881 77 A N 2.091 124.561 122.820 -0.582 0.000 2.067 77 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 77 A C 0.838 178.326 177.584 -0.160 0.000 1.158 77 A CA 1.504 53.382 52.037 -0.264 0.000 0.661 77 A CB -0.964 17.941 19.000 -0.158 0.000 0.801 77 A HN 0.787 nan 8.150 nan 0.000 0.452 78 H N -1.252 117.612 119.070 -0.344 0.000 3.046 78 H HA 0.562 5.118 4.556 -0.000 0.000 0.361 78 H C -0.902 174.292 175.328 -0.225 0.000 1.235 78 H CA -0.540 55.357 56.048 -0.250 0.000 1.146 78 H CB 1.062 30.706 29.762 -0.196 0.000 1.859 78 H HN 0.382 nan 8.280 nan 0.000 0.548 79 H N 1.330 119.881 119.070 -0.866 0.000 3.017 79 H HA 0.536 5.092 4.556 -0.000 0.000 0.346 79 H C -1.831 173.206 175.328 -0.485 0.000 1.286 79 H CA -0.824 54.883 56.048 -0.568 0.000 1.120 79 H CB 2.352 31.892 29.762 -0.370 0.000 1.860 79 H HN 0.740 nan 8.280 nan 0.000 0.542 80 D N 1.113 121.493 120.400 -0.034 0.000 2.654 80 D HA 0.438 5.078 4.640 -0.000 0.000 0.231 80 D C -0.963 175.471 176.300 0.225 0.000 1.239 80 D CA -0.900 53.146 54.000 0.076 0.000 0.790 80 D CB 1.877 42.733 40.800 0.093 0.000 1.480 80 D HN 0.666 nan 8.370 nan 0.000 0.442 81 L N -0.599 120.757 121.223 0.222 0.000 2.334 81 L HA 0.923 5.263 4.340 -0.000 0.000 0.276 81 L C -0.303 176.708 176.870 0.235 0.000 1.014 81 L CA -0.794 54.179 54.840 0.221 0.000 0.815 81 L CB 1.798 43.963 42.059 0.176 0.000 1.268 81 L HN 0.703 nan 8.230 nan 0.000 0.428 82 T N -2.663 112.043 114.554 0.253 0.000 2.883 82 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 82 T C -1.079 173.823 174.700 0.336 0.000 1.117 82 T CA -0.673 61.581 62.100 0.256 0.000 1.006 82 T CB 2.098 71.052 68.868 0.144 0.000 1.191 82 T HN 0.830 nan 8.240 nan 0.000 0.508 83 H N 1.382 120.613 119.070 0.268 0.000 2.637 83 H HA 0.528 5.084 4.556 -0.000 0.000 0.363 83 H C -1.302 174.223 175.328 0.329 0.000 1.131 83 H CA -0.460 55.770 56.048 0.304 0.000 1.183 83 H CB 1.907 31.872 29.762 0.338 0.000 1.637 83 H HN 1.059 nan 8.280 nan 0.000 0.531 84 H N 4.145 122.952 119.070 -0.438 0.000 3.079 84 H HA 0.282 4.838 4.556 0.000 0.000 0.356 84 H C -1.489 173.640 175.328 -0.332 0.000 1.221 84 H CA -0.820 55.061 56.048 -0.278 0.000 1.185 84 H CB 1.000 30.725 29.762 -0.061 0.000 1.882 84 H HN 0.478 nan 8.280 nan 0.000 0.543 85 I N 3.151 123.619 120.570 -0.171 0.000 2.315 85 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 85 I C 0.049 176.185 176.117 0.032 0.000 1.006 85 I CA -0.638 60.581 61.300 -0.136 0.000 1.265 85 I CB 1.148 39.137 38.000 -0.018 0.000 1.387 85 I HN 0.574 nan 8.210 nan 0.000 0.475 86 D N 4.520 124.927 120.400 0.012 0.000 2.433 86 D HA -0.003 4.637 4.640 -0.000 0.000 0.255 86 D C 0.843 177.189 176.300 0.075 0.000 1.226 86 D CA -0.592 53.483 54.000 0.124 0.000 1.015 86 D CB 0.334 41.225 40.800 0.152 0.000 1.091 86 D HN 0.559 nan 8.370 nan 0.000 0.527 87 N N -0.587 118.150 118.700 0.061 0.000 2.609 87 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 87 N C 0.572 176.079 175.510 -0.005 0.000 1.157 87 N CA 0.691 53.755 53.050 0.024 0.000 0.918 87 N CB -0.247 38.243 38.487 0.006 0.000 0.978 87 N HN 0.357 nan 8.380 nan 0.000 0.448 88 Q N -0.764 119.027 119.800 -0.015 0.000 2.282 88 Q HA 0.239 4.579 4.340 -0.000 0.000 0.206 88 Q C 0.894 176.910 176.000 0.027 0.000 0.878 88 Q CA 0.474 56.251 55.803 -0.043 0.000 0.944 88 Q CB 0.274 28.843 28.738 -0.281 0.000 1.100 88 Q HN 0.574 nan 8.270 nan 0.000 0.509 89 G N 0.532 109.337 108.800 0.009 0.000 2.179 89 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 89 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 89 G C -0.205 174.624 174.900 -0.118 0.000 0.977 89 G CA -0.015 45.051 45.100 -0.057 0.000 0.641 89 G HN 0.310 nan 8.290 nan 0.000 0.533 90 Y N 1.825 122.026 120.300 -0.165 0.000 2.359 90 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 90 Y C 1.139 176.859 175.900 -0.300 0.000 1.143 90 Y CA -0.213 57.774 58.100 -0.187 0.000 1.318 90 Y CB 0.617 39.041 38.460 -0.060 0.000 1.234 90 Y HN 0.217 nan 8.280 nan 0.000 0.522 91 E N 3.361 123.318 120.200 -0.406 0.000 2.283 91 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 91 E C -0.810 175.498 176.600 -0.487 0.000 1.027 91 E CA -0.537 55.477 56.400 -0.644 0.000 0.843 91 E CB 0.717 29.733 29.700 -1.140 0.000 1.062 91 E HN 0.594 nan 8.360 nan 0.000 0.401 92 N N 3.250 121.677 118.700 -0.455 0.000 2.399 92 N HA 0.292 5.032 4.740 -0.000 0.000 0.284 92 N C -1.016 174.514 175.510 0.035 0.000 1.025 92 N CA -0.432 52.533 53.050 -0.141 0.000 0.885 92 N CB 1.735 40.099 38.487 -0.204 0.000 1.339 92 N HN 0.223 nan 8.380 nan 0.000 0.487 93 L N 3.655 125.025 121.223 0.245 0.000 2.265 93 L HA 0.580 4.919 4.340 -0.000 0.000 0.289 93 L C -0.180 176.832 176.870 0.238 0.000 1.033 93 L CA -0.502 54.507 54.840 0.282 0.000 0.814 93 L CB 0.910 43.154 42.059 0.307 0.000 1.203 93 L HN 0.345 nan 8.230 nan 0.000 0.423 94 I N 3.916 124.652 120.570 0.277 0.000 2.406 94 I HA 0.396 4.565 4.170 -0.000 0.000 0.290 94 I C -0.428 175.830 176.117 0.234 0.000 0.999 94 I CA -0.852 60.606 61.300 0.263 0.000 1.124 94 I CB 2.148 40.403 38.000 0.425 0.000 1.289 94 I HN 0.196 nan 8.210 nan 0.000 0.441 95 V N 6.783 126.797 119.914 0.167 0.000 2.427 95 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 95 V C -0.152 176.008 176.094 0.111 0.000 1.034 95 V CA -0.759 61.635 62.300 0.156 0.000 0.893 95 V CB 2.090 33.974 31.823 0.101 0.000 0.982 95 V HN 0.504 nan 8.190 nan 0.000 0.452 96 V N 4.567 124.492 119.914 0.018 0.000 2.448 96 V HA 0.912 5.032 4.120 -0.000 0.000 0.295 96 V C 0.366 176.220 176.094 -0.400 0.000 1.025 96 V CA 0.121 62.227 62.300 -0.323 0.000 0.859 96 V CB 1.478 32.919 31.823 -0.636 0.000 0.988 96 V HN 0.988 nan 8.190 nan 0.000 0.431 97 G N 5.225 113.671 108.800 -0.590 0.000 2.416 97 G HA2 0.622 4.582 3.960 -0.000 0.000 0.329 97 G HA3 0.622 4.582 3.960 -0.000 0.000 0.329 97 G C -1.791 172.524 174.900 -0.976 0.000 1.173 97 G CA -0.449 44.067 45.100 -0.974 0.000 0.929 97 G HN 0.663 nan 8.290 nan 0.000 0.475 98 Y N 0.580 120.449 120.300 -0.718 0.000 2.335 98 Y HA 0.477 5.027 4.550 -0.000 0.000 0.338 98 Y C -0.062 175.528 175.900 -0.517 0.000 0.977 98 Y CA -0.806 57.063 58.100 -0.386 0.000 1.114 98 Y CB 1.690 40.023 38.460 -0.211 0.000 1.182 98 Y HN 0.416 nan 8.280 nan 0.000 0.463 99 W N 3.065 124.331 121.300 -0.057 0.000 2.627 99 W HA 0.333 4.992 4.660 -0.001 0.000 0.339 99 W C 0.518 177.026 176.519 -0.018 0.000 1.058 99 W CA -0.916 56.381 57.345 -0.080 0.000 1.223 99 W CB 2.077 31.466 29.460 -0.119 0.000 1.389 99 W HN 0.591 nan 8.180 nan 0.000 0.541 100 K N 0.346 120.860 120.400 0.191 0.000 2.365 100 K HA -0.059 4.261 4.320 -0.000 0.000 0.197 100 K C 0.356 177.040 176.600 0.139 0.000 1.042 100 K CA 0.912 57.275 56.287 0.127 0.000 0.987 100 K CB 0.316 32.861 32.500 0.074 0.000 0.779 100 K HN 0.414 nan 8.250 nan 0.000 0.484 101 D N -1.820 118.677 120.400 0.162 0.000 2.583 101 D HA 0.026 4.666 4.640 -0.000 0.000 0.248 101 D C 0.779 177.126 176.300 0.077 0.000 1.209 101 D CA -0.529 53.539 54.000 0.113 0.000 0.848 101 D CB 1.555 42.407 40.800 0.087 0.000 1.431 101 D HN -0.285 nan 8.370 nan 0.000 0.436 102 V N 1.341 121.280 119.914 0.041 0.000 2.307 102 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 102 V C 2.725 178.798 176.094 -0.036 0.000 1.045 102 V CA 2.624 64.917 62.300 -0.013 0.000 1.024 102 V CB -1.035 30.783 31.823 -0.007 0.000 0.651 102 V HN 0.792 nan 8.190 nan 0.000 0.449 103 S N 1.352 117.053 115.700 0.001 0.000 2.399 103 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 103 S C 2.134 176.760 174.600 0.044 0.000 1.022 103 S CA 1.665 59.880 58.200 0.025 0.000 0.983 103 S CB -0.701 62.516 63.200 0.027 0.000 0.803 103 S HN 0.736 nan 8.310 nan 0.000 0.480 104 S N 1.149 116.867 115.700 0.030 0.000 2.402 104 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 104 S C 2.072 176.638 174.600 -0.056 0.000 1.021 104 S CA 0.920 59.155 58.200 0.058 0.000 0.974 104 S CB -0.705 62.581 63.200 0.143 0.000 0.800 104 S HN 0.548 nan 8.310 nan 0.000 0.484 105 Q N 0.963 120.536 119.800 -0.377 0.000 2.119 105 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 105 Q C 1.989 177.811 176.000 -0.297 0.000 0.972 105 Q CA 1.910 57.191 55.803 -0.870 0.000 0.847 105 Q CB -0.518 27.392 28.738 -1.379 0.000 0.903 105 Q HN 0.836 nan 8.270 nan 0.000 0.433 106 H N 0.482 119.422 119.070 -0.218 0.000 2.357 106 H HA 0.050 4.606 4.556 -0.000 0.000 0.301 106 H C 2.008 177.309 175.328 -0.045 0.000 1.082 106 H CA 1.876 57.855 56.048 -0.114 0.000 1.342 106 H CB 0.198 29.907 29.762 -0.088 0.000 1.389 106 H HN 0.136 nan 8.280 nan 0.000 0.511 107 R N -1.162 119.353 120.500 0.025 0.000 2.159 107 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 107 R C 1.865 178.176 176.300 0.019 0.000 1.131 107 R CA 1.428 57.535 56.100 0.011 0.000 0.982 107 R CB -0.371 29.973 30.300 0.074 0.000 0.868 107 R HN 0.484 nan 8.270 nan 0.000 0.453 108 W N 0.489 121.710 121.300 -0.131 0.000 2.480 108 W HA -0.006 4.654 4.660 -0.000 0.000 0.299 108 W C 2.216 178.654 176.519 -0.134 0.000 1.187 108 W CA 0.928 58.225 57.345 -0.081 0.000 1.347 108 W CB -0.239 29.218 29.460 -0.004 0.000 1.121 108 W HN -0.167 nan 8.180 nan 0.000 0.533 109 S N -0.392 115.286 115.700 -0.037 0.000 2.400 109 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 109 S C 1.753 176.145 174.600 -0.346 0.000 1.025 109 S CA 2.122 60.175 58.200 -0.245 0.000 0.993 109 S CB -0.634 62.457 63.200 -0.182 0.000 0.808 109 S HN 0.531 nan 8.310 nan 0.000 0.478 110 T N -0.485 113.862 114.554 -0.345 0.000 3.037 110 T HA 0.140 4.489 4.350 -0.000 0.000 0.252 110 T C 0.948 175.522 174.700 -0.211 0.000 1.073 110 T CA 0.386 62.315 62.100 -0.285 0.000 1.091 110 T CB -0.330 68.335 68.868 -0.339 0.000 0.935 110 T HN 0.341 nan 8.240 nan 0.000 0.488 111 S N 1.785 117.349 115.700 -0.226 0.000 2.558 111 S HA 0.049 4.519 4.470 -0.000 0.000 0.293 111 S C 1.282 175.775 174.600 -0.178 0.000 1.292 111 S CA 0.084 58.178 58.200 -0.177 0.000 1.063 111 S CB 0.465 63.561 63.200 -0.172 0.000 0.831 111 S HN 0.346 nan 8.310 nan 0.000 0.499 112 T N 4.615 119.103 114.554 -0.111 0.000 2.597 112 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 112 T C -0.691 173.957 174.700 -0.087 0.000 1.053 112 T CA 1.939 63.990 62.100 -0.081 0.000 1.165 112 T CB -1.679 67.159 68.868 -0.050 0.000 0.863 112 T HN 0.721 nan 8.240 nan 0.000 0.427 113 P HA -0.032 nan 4.420 nan 0.000 0.218 113 P C 1.432 178.659 177.300 -0.122 0.000 1.148 113 P CA 1.006 64.052 63.100 -0.090 0.000 0.822 113 P CB -0.191 31.450 31.700 -0.099 0.000 0.784 114 I N 0.012 120.422 120.570 -0.265 0.000 2.235 114 I HA -0.060 4.110 4.170 -0.000 0.000 0.241 114 I C 2.529 178.566 176.117 -0.133 0.000 1.085 114 I CA 1.160 62.237 61.300 -0.371 0.000 1.378 114 I CB -1.940 35.474 38.000 -0.976 0.000 1.076 114 I HN -0.095 nan 8.210 nan 0.000 0.415 115 A N 1.124 123.856 122.820 -0.147 0.000 1.933 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 115 A C 2.493 180.115 177.584 0.064 0.000 1.175 115 A CA 2.232 54.254 52.037 -0.025 0.000 0.628 115 A CB -0.776 18.179 19.000 -0.075 0.000 0.814 115 A HN 0.556 nan 8.150 nan 0.000 0.444 116 S N -2.332 113.388 115.700 0.034 0.000 2.428 116 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 116 S C 1.704 176.341 174.600 0.062 0.000 1.014 116 S CA 1.079 59.298 58.200 0.031 0.000 0.957 116 S CB -0.712 62.495 63.200 0.011 0.000 0.784 116 S HN 0.747 nan 8.310 nan 0.000 0.499 117 W N 1.513 122.771 121.300 -0.070 0.000 2.381 117 W HA 0.072 4.732 4.660 -0.000 0.000 0.301 117 W C 2.243 178.728 176.519 -0.057 0.000 1.205 117 W CA 1.069 58.367 57.345 -0.079 0.000 1.285 117 W CB -0.353 29.048 29.460 -0.098 0.000 1.133 117 W HN 0.397 nan 8.180 nan 0.000 0.521 118 W N 1.108 122.411 121.300 0.005 0.000 2.407 118 W HA -0.141 4.518 4.660 -0.000 0.000 0.305 118 W C 1.362 177.757 176.519 -0.206 0.000 1.196 118 W CA 1.868 59.135 57.345 -0.129 0.000 1.311 118 W CB -0.434 29.028 29.460 0.003 0.000 1.135 118 W HN -0.084 nan 8.180 nan 0.000 0.514 119 E N 0.583 120.718 120.200 -0.108 0.000 2.435 119 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 119 E C 1.089 177.554 176.600 -0.225 0.000 1.029 119 E CA 0.037 56.321 56.400 -0.195 0.000 0.865 119 E CB 0.075 29.752 29.700 -0.038 0.000 0.833 119 E HN -0.105 nan 8.360 nan 0.000 0.510 120 S N 0.754 116.310 115.700 -0.240 0.000 2.558 120 S HA -0.103 4.367 4.470 -0.000 0.000 0.291 120 S C 0.806 175.253 174.600 -0.255 0.000 1.306 120 S CA -0.027 58.035 58.200 -0.231 0.000 1.056 120 S CB 0.648 63.688 63.200 -0.267 0.000 0.836 120 S HN 0.143 nan 8.310 nan 0.000 0.504 121 E N 2.344 122.437 120.200 -0.178 0.000 2.418 121 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 121 E C 0.927 177.439 176.600 -0.147 0.000 1.026 121 E CA 0.554 56.862 56.400 -0.152 0.000 0.862 121 E CB 0.069 29.707 29.700 -0.103 0.000 0.799 121 E HN 0.629 nan 8.360 nan 0.000 0.518 122 D N 0.443 120.741 120.400 -0.170 0.000 2.178 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 122 D C 1.694 177.905 176.300 -0.148 0.000 0.980 122 D CA 0.652 54.564 54.000 -0.147 0.000 0.842 122 D CB 0.090 40.795 40.800 -0.158 0.000 0.948 122 D HN 0.048 nan 8.370 nan 0.000 0.472 123 R N 0.083 120.432 120.500 -0.251 0.000 2.127 123 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 123 R C 2.238 178.527 176.300 -0.019 0.000 1.134 123 R CA 0.427 56.419 56.100 -0.180 0.000 0.975 123 R CB -0.676 29.338 30.300 -0.478 0.000 0.865 123 R HN 0.325 nan 8.270 nan 0.000 0.447 124 L N 0.851 122.023 121.223 -0.085 0.000 2.395 124 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 124 L C 1.830 178.685 176.870 -0.025 0.000 1.130 124 L CA 1.088 55.898 54.840 -0.050 0.000 0.826 124 L CB -0.054 41.961 42.059 -0.073 0.000 0.941 124 L HN 0.189 nan 8.230 nan 0.000 0.451 125 S N -3.945 111.739 115.700 -0.026 0.000 2.603 125 S HA 0.070 4.540 4.470 -0.000 0.000 0.232 125 S C 1.129 175.728 174.600 -0.000 0.000 1.016 125 S CA -0.418 57.773 58.200 -0.016 0.000 0.976 125 S CB 0.096 63.280 63.200 -0.026 0.000 0.921 125 S HN 0.148 nan 8.310 nan 0.000 0.516 126 D N 2.184 122.595 120.400 0.019 0.000 2.264 126 D HA 0.142 4.782 4.640 -0.000 0.000 0.208 126 D C 1.817 178.129 176.300 0.020 0.000 0.966 126 D CA 1.656 55.680 54.000 0.041 0.000 0.864 126 D CB -0.340 40.536 40.800 0.127 0.000 0.933 126 D HN 0.656 nan 8.370 nan 0.000 0.499 127 G N -0.123 108.682 108.800 0.009 0.000 2.299 127 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 127 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 127 G C 0.361 175.251 174.900 -0.016 0.000 1.027 127 G CA 0.267 45.370 45.100 0.005 0.000 0.619 127 G HN 0.340 nan 8.290 nan 0.000 0.513 128 L N 1.620 122.784 121.223 -0.098 0.000 2.417 128 L HA 0.590 4.929 4.340 -0.000 0.000 0.268 128 L C 1.442 178.063 176.870 -0.414 0.000 1.158 128 L CA -0.120 54.566 54.840 -0.257 0.000 0.819 128 L CB 0.853 42.629 42.059 -0.471 0.000 1.112 128 L HN 0.261 nan 8.230 nan 0.000 0.458 129 G N 1.153 109.787 108.800 -0.276 0.000 2.444 129 G HA2 0.535 4.495 3.960 -0.000 0.000 0.268 129 G HA3 0.535 4.495 3.960 -0.000 0.000 0.268 129 G C -1.125 173.535 174.900 -0.400 0.000 1.203 129 G CA -0.182 44.812 45.100 -0.175 0.000 0.835 129 G HN 0.273 nan 8.290 nan 0.000 0.543 130 F N 0.145 120.237 119.950 0.237 0.000 2.578 130 F HA 0.665 5.191 4.527 -0.000 0.000 0.311 130 F C -0.273 175.782 175.800 0.425 0.000 1.094 130 F CA -0.961 57.199 58.000 0.267 0.000 0.923 130 F CB 2.351 41.457 39.000 0.175 0.000 1.230 130 F HN 0.602 nan 8.300 nan 0.000 0.450 131 F N -0.363 119.877 119.950 0.484 0.000 2.631 131 F HA 0.841 5.368 4.527 -0.000 0.000 0.308 131 F C -1.440 174.472 175.800 0.188 0.000 1.097 131 F CA -1.370 56.769 58.000 0.232 0.000 0.952 131 F CB 1.923 40.859 39.000 -0.107 0.000 1.307 131 F HN 0.342 nan 8.300 nan 0.000 0.450 132 R N 1.627 122.226 120.500 0.165 0.000 2.473 132 R HA 0.364 4.704 4.340 -0.000 0.000 0.303 132 R C -1.501 174.839 176.300 0.067 0.000 1.002 132 R CA -0.708 55.387 56.100 -0.008 0.000 0.884 132 R CB 2.081 32.178 30.300 -0.339 0.000 1.173 132 R HN 0.794 nan 8.270 nan 0.000 0.464 133 E N 4.281 124.609 120.200 0.214 0.000 2.256 133 E HA 0.286 4.636 4.350 -0.000 0.000 0.243 133 E C -0.442 176.269 176.600 0.186 0.000 0.925 133 E CA -0.293 56.270 56.400 0.273 0.000 0.748 133 E CB 1.229 31.190 29.700 0.435 0.000 1.206 133 E HN 0.307 nan 8.360 nan 0.000 0.428 134 I N 3.955 124.493 120.570 -0.054 0.000 2.354 134 I HA 0.279 4.449 4.170 -0.000 0.000 0.286 134 I C 0.095 176.072 176.117 -0.234 0.000 1.007 134 I CA -0.936 60.310 61.300 -0.090 0.000 1.167 134 I CB 0.930 38.843 38.000 -0.144 0.000 1.320 134 I HN 0.157 nan 8.210 nan 0.000 0.458 135 V N 2.793 122.588 119.914 -0.198 0.000 2.769 135 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 135 V C -0.083 175.895 176.094 -0.193 0.000 1.061 135 V CA -0.734 61.301 62.300 -0.442 0.000 0.931 135 V CB 1.858 33.064 31.823 -1.028 0.000 1.010 135 V HN 0.788 nan 8.190 nan 0.000 0.433 136 A N 4.932 127.684 122.820 -0.113 0.000 2.763 136 A HA 0.825 5.145 4.320 -0.000 0.000 0.325 136 A C -2.719 175.026 177.584 0.268 0.000 1.209 136 A CA -1.500 50.588 52.037 0.086 0.000 0.764 136 A CB 0.727 19.748 19.000 0.034 0.000 1.120 136 A HN 0.744 nan 8.150 nan 0.000 0.463 137 P HA 0.317 nan 4.420 nan 0.000 0.284 137 P C -0.303 177.224 177.300 0.378 0.000 1.253 137 P CA -0.288 63.090 63.100 0.465 0.000 0.800 137 P CB 1.047 33.081 31.700 0.556 0.000 0.961 138 R N 1.397 122.088 120.500 0.318 0.000 2.707 138 R HA 0.289 4.629 4.340 -0.000 0.000 0.270 138 R C 1.781 178.273 176.300 0.319 0.000 1.083 138 R CA -0.159 56.101 56.100 0.267 0.000 1.182 138 R CB 0.029 30.438 30.300 0.182 0.000 1.084 138 R HN 0.489 nan 8.270 nan 0.000 0.528 139 A N 1.818 124.785 122.820 0.245 0.000 1.948 139 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 139 A C 1.778 179.295 177.584 -0.113 0.000 1.177 139 A CA 2.126 54.229 52.037 0.109 0.000 0.636 139 A CB -0.662 18.413 19.000 0.126 0.000 0.815 139 A HN 0.900 nan 8.150 nan 0.000 0.449 140 E N -0.614 119.585 120.200 -0.002 0.000 2.418 140 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 140 E C 1.237 177.881 176.600 0.072 0.000 1.026 140 E CA 1.016 57.407 56.400 -0.015 0.000 0.862 140 E CB -0.211 29.502 29.700 0.021 0.000 0.799 140 E HN 0.781 nan 8.360 nan 0.000 0.518 141 Q N 0.185 120.076 119.800 0.153 0.000 2.179 141 Q HA 0.218 4.558 4.340 -0.000 0.000 0.213 141 Q C -0.827 175.441 176.000 0.446 0.000 0.833 141 Q CA -0.307 55.687 55.803 0.318 0.000 0.990 141 Q CB 0.382 29.282 28.738 0.271 0.000 1.132 141 Q HN 0.347 nan 8.270 nan 0.000 0.493 142 F N -0.699 119.305 119.950 0.091 0.000 2.613 142 F HA 0.680 5.207 4.527 -0.000 0.000 0.310 142 F C -1.131 174.424 175.800 -0.410 0.000 1.085 142 F CA -1.433 56.495 58.000 -0.119 0.000 0.945 142 F CB 1.325 40.356 39.000 0.052 0.000 1.298 142 F HN -0.179 nan 8.300 nan 0.000 0.455 143 E N 0.220 120.117 120.200 -0.506 0.000 2.312 143 E HA 0.718 5.067 4.350 -0.000 0.000 0.267 143 E C -1.319 175.246 176.600 -0.058 0.000 0.894 143 E CA -0.742 55.394 56.400 -0.439 0.000 0.773 143 E CB 1.974 31.255 29.700 -0.698 0.000 1.241 143 E HN 0.831 nan 8.360 nan 0.000 0.432 144 T N 0.162 114.689 114.554 -0.044 0.000 2.907 144 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 144 T C -1.062 173.444 174.700 -0.322 0.000 1.043 144 T CA -0.961 61.079 62.100 -0.100 0.000 1.003 144 T CB 1.181 70.091 68.868 0.070 0.000 1.084 144 T HN 0.504 nan 8.240 nan 0.000 0.483 145 L N 2.061 122.869 121.223 -0.692 0.000 2.470 145 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 145 L C -2.145 174.186 176.870 -0.898 0.000 0.964 145 L CA -0.680 53.759 54.840 -0.669 0.000 0.839 145 L CB 1.633 43.295 42.059 -0.663 0.000 1.276 145 L HN 0.845 nan 8.230 nan 0.000 0.403 146 Y N 3.110 123.259 120.300 -0.253 0.000 2.425 146 Y HA 0.651 5.201 4.550 0.000 0.000 0.344 146 Y C 0.553 176.321 175.900 -0.219 0.000 0.969 146 Y CA -0.672 57.161 58.100 -0.445 0.000 1.052 146 Y CB 2.273 40.257 38.460 -0.793 0.000 1.215 146 Y HN 0.634 nan 8.280 nan 0.000 0.451 147 A N 3.816 126.639 122.820 0.005 0.000 2.532 147 A HA 0.500 4.820 4.320 -0.000 0.000 0.273 147 A C -0.684 177.241 177.584 0.568 0.000 1.342 147 A CA -0.001 52.235 52.037 0.333 0.000 0.929 147 A CB -1.119 18.125 19.000 0.406 0.000 1.051 147 A HN 0.603 nan 8.150 nan 0.000 0.521 148 F N -5.197 115.022 119.950 0.449 0.000 2.713 148 F HA 0.531 5.058 4.527 -0.000 0.000 0.311 148 F C 0.220 175.926 175.800 -0.156 0.000 1.141 148 F CA -1.003 57.058 58.000 0.101 0.000 0.939 148 F CB 0.899 39.935 39.000 0.060 0.000 1.325 148 F HN -0.112 nan 8.300 nan 0.000 0.453 149 Q N -0.254 119.400 119.800 -0.243 0.000 2.350 149 Q HA 0.139 4.479 4.340 -0.000 0.000 0.225 149 Q C -0.327 175.538 176.000 -0.225 0.000 0.878 149 Q CA 0.077 55.598 55.803 -0.470 0.000 0.935 149 Q CB 0.737 29.004 28.738 -0.785 0.000 1.099 149 Q HN 0.677 nan 8.270 nan 0.000 0.527 150 E N 0.674 120.846 120.200 -0.046 0.000 2.244 150 E HA 0.140 4.490 4.350 -0.000 0.000 0.266 150 E C -0.762 175.802 176.600 -0.060 0.000 0.914 150 E CA -0.541 55.808 56.400 -0.085 0.000 0.794 150 E CB 0.960 30.596 29.700 -0.107 0.000 1.210 150 E HN -0.045 nan 8.360 nan 0.000 0.414 151 D N 1.349 121.670 120.400 -0.133 0.000 2.735 151 D HA -0.167 4.472 4.640 -0.000 0.000 0.235 151 D C -0.198 175.992 176.300 -0.184 0.000 1.175 151 D CA 0.582 54.483 54.000 -0.166 0.000 0.683 151 D CB -1.189 39.513 40.800 -0.164 0.000 1.008 151 D HN 0.427 nan 8.370 nan 0.000 0.416 152 L N 0.560 121.635 121.223 -0.248 0.000 2.499 152 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 152 L C -1.244 175.396 176.870 -0.385 0.000 1.195 152 L CA -0.926 53.703 54.840 -0.352 0.000 0.882 152 L CB -0.160 41.519 42.059 -0.633 0.000 1.133 152 L HN -0.007 nan 8.230 nan 0.000 0.483 153 P HA 0.400 nan 4.420 nan 0.000 0.284 153 P C 0.322 177.389 177.300 -0.388 0.000 1.292 153 P CA 0.103 62.975 63.100 -0.379 0.000 0.800 153 P CB 1.147 32.620 31.700 -0.379 0.000 1.188 154 G N -0.679 107.952 108.800 -0.283 0.000 2.564 154 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.273 154 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.273 154 G C 0.912 175.148 174.900 -1.107 0.000 1.242 154 G CA 0.130 44.959 45.100 -0.452 0.000 0.951 154 G HN 0.505 nan 8.290 nan 0.000 0.564 155 V N 1.959 121.190 119.914 -1.138 0.000 2.720 155 V HA 0.092 4.212 4.120 -0.000 0.000 0.256 155 V C 2.861 178.704 176.094 -0.419 0.000 1.082 155 V CA 3.145 64.915 62.300 -0.883 0.000 1.101 155 V CB -0.962 30.557 31.823 -0.507 0.000 0.693 155 V HN 1.720 nan 8.190 nan 0.000 0.479 156 G N -0.514 108.130 108.800 -0.261 0.000 2.450 156 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.220 156 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.220 156 G C 1.711 176.413 174.900 -0.330 0.000 1.130 156 G CA 0.873 45.856 45.100 -0.196 0.000 0.760 156 G HN 0.729 nan 8.290 nan 0.000 0.557 157 A N 0.362 122.891 122.820 -0.484 0.000 2.019 157 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 157 A C 2.413 179.788 177.584 -0.349 0.000 1.164 157 A CA 2.017 53.731 52.037 -0.539 0.000 0.644 157 A CB -0.384 17.976 19.000 -1.067 0.000 0.805 157 A HN 0.983 nan 8.150 nan 0.000 0.449 158 V N -3.825 115.919 119.914 -0.283 0.000 3.621 158 V HA 0.350 4.470 4.120 -0.000 0.000 0.285 158 V C 0.715 176.758 176.094 -0.084 0.000 1.346 158 V CA -0.104 62.103 62.300 -0.155 0.000 1.104 158 V CB -0.883 30.876 31.823 -0.107 0.000 0.913 158 V HN 0.398 nan 8.190 nan 0.000 0.432 159 M N 0.678 120.226 119.600 -0.087 0.000 2.369 159 M HA 0.397 4.876 4.480 -0.000 0.000 0.291 159 M C 0.865 177.137 176.300 -0.047 0.000 1.178 159 M CA -0.413 54.876 55.300 -0.018 0.000 0.996 159 M CB 0.637 33.254 32.600 0.029 0.000 1.472 159 M HN 0.018 nan 8.290 nan 0.000 0.496 160 D N 0.172 120.560 120.400 -0.020 0.000 2.183 160 D HA 0.142 4.782 4.640 -0.000 0.000 0.203 160 D C 0.803 177.069 176.300 -0.056 0.000 0.969 160 D CA 0.965 54.945 54.000 -0.034 0.000 0.842 160 D CB 0.222 41.012 40.800 -0.016 0.000 0.957 160 D HN 0.779 nan 8.370 nan 0.000 0.484 161 G N -0.559 108.205 108.800 -0.061 0.000 2.323 161 G HA2 0.321 4.281 3.960 -0.000 0.000 0.291 161 G HA3 0.321 4.281 3.960 -0.000 0.000 0.291 161 G C -1.864 172.985 174.900 -0.085 0.000 1.278 161 G CA -0.785 44.264 45.100 -0.086 0.000 0.860 161 G HN 0.050 nan 8.290 nan 0.000 0.504 162 I N 1.336 121.848 120.570 -0.097 0.000 2.437 162 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 162 I C 1.079 177.193 176.117 -0.005 0.000 0.984 162 I CA -0.295 60.955 61.300 -0.085 0.000 1.214 162 I CB 1.759 39.651 38.000 -0.180 0.000 1.365 162 I HN 0.887 nan 8.210 nan 0.000 0.469 163 S N 4.947 120.696 115.700 0.082 0.000 2.617 163 S HA 0.634 5.104 4.470 -0.000 0.000 0.259 163 S C 0.502 175.243 174.600 0.236 0.000 1.301 163 S CA -0.210 58.073 58.200 0.139 0.000 0.984 163 S CB 0.553 63.848 63.200 0.157 0.000 0.954 163 S HN 0.895 nan 8.310 nan 0.000 0.572 164 G N -0.661 108.279 108.800 0.233 0.000 2.563 164 G HA2 0.310 4.270 3.960 -0.000 0.000 0.283 164 G HA3 0.310 4.270 3.960 -0.000 0.000 0.283 164 G C -0.531 174.598 174.900 0.383 0.000 1.309 164 G CA -0.851 44.450 45.100 0.335 0.000 1.022 164 G HN 0.838 nan 8.290 nan 0.000 0.501 165 E N -0.445 119.905 120.200 0.250 0.000 2.694 165 E HA -0.013 4.337 4.350 -0.000 0.000 0.250 165 E C 0.077 176.654 176.600 -0.039 0.000 0.963 165 E CA 0.331 56.676 56.400 -0.092 0.000 0.949 165 E CB 0.188 29.862 29.700 -0.043 0.000 0.911 165 E HN 0.349 nan 8.360 nan 0.000 0.500 166 I N 0.587 121.108 120.570 -0.082 0.000 2.577 166 I HA 0.187 4.357 4.170 -0.000 0.000 0.305 166 I C 1.017 177.177 176.117 0.073 0.000 0.986 166 I CA -0.407 60.902 61.300 0.015 0.000 1.189 166 I CB 1.140 39.152 38.000 0.019 0.000 1.355 166 I HN 0.321 nan 8.210 nan 0.000 0.476 167 N N 1.943 120.684 118.700 0.070 0.000 2.333 167 N HA -0.042 4.697 4.740 -0.000 0.000 0.178 167 N C 0.080 175.677 175.510 0.145 0.000 1.018 167 N CA 0.586 53.697 53.050 0.101 0.000 0.882 167 N CB 0.325 38.871 38.487 0.097 0.000 0.984 167 N HN 0.745 nan 8.380 nan 0.000 0.434 168 E N 0.574 120.828 120.200 0.090 0.000 2.122 168 E HA 0.104 4.453 4.350 -0.000 0.000 0.288 168 E C -0.855 175.699 176.600 -0.076 0.000 1.260 168 E CA -0.130 56.292 56.400 0.038 0.000 1.344 168 E CB -0.012 29.698 29.700 0.016 0.000 1.337 168 E HN 0.516 nan 8.360 nan 0.000 0.484 169 H N -2.754 116.215 119.070 -0.169 0.000 2.948 169 H HA 0.663 5.219 4.556 0.001 0.000 0.315 169 H C 0.595 175.795 175.328 -0.214 0.000 1.360 169 H CA -0.748 55.106 56.048 -0.324 0.000 1.125 169 H CB 0.896 30.535 29.762 -0.205 0.000 1.844 169 H HN 0.129 nan 8.280 nan 0.000 0.529 170 G N -0.582 108.140 108.800 -0.129 0.000 2.157 170 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.239 170 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.239 170 G C -0.622 174.411 174.900 0.222 0.000 0.982 170 G CA 0.410 45.524 45.100 0.023 0.000 0.650 170 G HN 1.157 nan 8.290 nan 0.000 0.527 171 Y N -3.670 116.579 120.300 -0.085 0.000 2.581 171 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 171 Y C -0.266 175.477 175.900 -0.261 0.000 1.108 171 Y CA -3.454 54.524 58.100 -0.203 0.000 1.033 171 Y CB 0.356 38.720 38.460 -0.160 0.000 1.318 171 Y HN 0.095 nan 8.280 nan 0.000 0.459 172 W N 2.089 123.483 121.300 0.157 0.000 2.308 172 W HA 0.447 5.105 4.660 -0.004 0.000 0.324 172 W C 1.040 177.611 176.519 0.086 0.000 1.387 172 W CA 1.239 58.607 57.345 0.038 0.000 1.250 172 W CB 0.709 30.152 29.460 -0.028 0.000 1.257 172 W HN 1.161 nan 8.180 nan 0.000 0.554 173 G N 0.490 109.424 108.800 0.224 0.000 2.179 173 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 173 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 173 G C 1.128 176.052 174.900 0.039 0.000 0.990 173 G CA 0.237 45.434 45.100 0.162 0.000 0.646 173 G HN 0.647 nan 8.290 nan 0.000 0.517 174 S N -0.248 115.304 115.700 -0.246 0.000 2.446 174 S HA 0.181 4.651 4.470 -0.000 0.000 0.225 174 S C 2.251 176.771 174.600 -0.133 0.000 1.016 174 S CA 1.350 59.277 58.200 -0.454 0.000 0.943 174 S CB -0.194 62.296 63.200 -1.183 0.000 0.786 174 S HN 0.671 nan 8.310 nan 0.000 0.508 175 M N 1.974 121.567 119.600 -0.011 0.000 2.067 175 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 175 M C 2.532 178.999 176.300 0.279 0.000 1.069 175 M CA 1.848 57.225 55.300 0.129 0.000 1.117 175 M CB -0.265 32.438 32.600 0.170 0.000 1.334 175 M HN 0.377 nan 8.290 nan 0.000 0.407 176 R N 0.350 120.987 120.500 0.228 0.000 2.112 176 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 176 R C 1.715 178.157 176.300 0.236 0.000 1.137 176 R CA 2.562 58.788 56.100 0.211 0.000 0.944 176 R CB -0.480 29.864 30.300 0.072 0.000 0.857 176 R HN 0.571 nan 8.270 nan 0.000 0.435 177 E N -0.406 119.864 120.200 0.116 0.000 2.333 177 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 177 E C 1.997 178.624 176.600 0.046 0.000 1.007 177 E CA 0.739 57.176 56.400 0.061 0.000 0.845 177 E CB 0.042 29.771 29.700 0.047 0.000 0.766 177 E HN 0.387 nan 8.360 nan 0.000 0.507 178 R N 0.001 120.528 120.500 0.045 0.000 2.240 178 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 178 R C 0.021 176.244 176.300 -0.127 0.000 1.011 178 R CA 0.067 56.130 56.100 -0.061 0.000 1.007 178 R CB 0.063 30.292 30.300 -0.119 0.000 0.911 178 R HN 0.044 nan 8.270 nan 0.000 0.468 179 F N 1.917 121.821 119.950 -0.076 0.000 2.502 179 F HA 0.119 4.646 4.527 -0.001 0.000 0.371 179 F C -1.302 174.433 175.800 -0.108 0.000 1.083 179 F CA -2.228 55.717 58.000 -0.093 0.000 1.174 179 F CB 0.821 39.781 39.000 -0.066 0.000 1.096 179 F HN -0.174 nan 8.300 nan 0.000 0.545 180 P HA -0.243 nan 4.420 nan 0.000 0.216 180 P C 2.023 179.315 177.300 -0.013 0.000 1.150 180 P CA 1.375 64.445 63.100 -0.050 0.000 0.843 180 P CB 0.178 31.809 31.700 -0.115 0.000 0.787 181 I N -0.420 120.171 120.570 0.035 0.000 2.756 181 I HA -0.191 3.979 4.170 -0.000 0.000 0.262 181 I C 1.789 177.884 176.117 -0.036 0.000 1.225 181 I CA 1.208 62.514 61.300 0.009 0.000 1.472 181 I CB -0.183 37.839 38.000 0.036 0.000 1.094 181 I HN 0.014 nan 8.210 nan 0.000 0.454 182 S N -0.340 115.348 115.700 -0.021 0.000 2.547 182 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 182 S C 1.684 176.188 174.600 -0.161 0.000 0.980 182 S CA 0.691 58.830 58.200 -0.102 0.000 0.941 182 S CB -0.292 62.885 63.200 -0.038 0.000 0.763 182 S HN 0.592 nan 8.310 nan 0.000 0.532 183 Q N 0.767 120.499 119.800 -0.113 0.000 2.224 183 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 183 Q C 2.009 177.918 176.000 -0.152 0.000 0.970 183 Q CA 1.758 57.489 55.803 -0.121 0.000 0.865 183 Q CB -0.108 28.580 28.738 -0.083 0.000 0.922 183 Q HN 0.960 nan 8.270 nan 0.000 0.445 184 T N -4.612 109.851 114.554 -0.151 0.000 2.992 184 T HA 0.117 4.467 4.350 -0.000 0.000 0.255 184 T C 0.156 174.751 174.700 -0.176 0.000 0.938 184 T CA -0.428 61.585 62.100 -0.144 0.000 0.895 184 T CB 0.540 69.362 68.868 -0.077 0.000 1.221 184 T HN -0.074 nan 8.240 nan 0.000 0.512 185 D N -0.758 119.538 120.400 -0.174 0.000 2.342 185 D HA 0.304 4.944 4.640 -0.000 0.000 0.243 185 D C -0.684 175.512 176.300 -0.174 0.000 1.019 185 D CA -0.699 53.229 54.000 -0.120 0.000 0.864 185 D CB 1.914 42.694 40.800 -0.034 0.000 1.315 185 D HN 0.256 nan 8.370 nan 0.000 0.468 186 W N 2.555 123.834 121.300 -0.036 0.000 3.047 186 W HA 0.150 4.808 4.660 -0.002 0.000 0.250 186 W C 1.395 177.863 176.519 -0.084 0.000 1.314 186 W CA -0.228 57.086 57.345 -0.051 0.000 1.540 186 W CB 0.014 29.453 29.460 -0.034 0.000 1.127 186 W HN 0.421 nan 8.180 nan 0.000 0.679 187 M N 0.961 120.624 119.600 0.105 0.000 2.393 187 M HA -0.289 4.191 4.480 -0.000 0.000 0.201 187 M C -0.138 176.183 176.300 0.035 0.000 0.403 187 M CA 0.520 55.821 55.300 0.002 0.000 0.471 187 M CB -1.193 31.310 32.600 -0.162 0.000 1.669 187 M HN -0.099 nan 8.290 nan 0.000 0.864 188 Q N 0.357 120.214 119.800 0.094 0.000 2.392 188 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 188 Q C 0.320 176.365 176.000 0.076 0.000 1.003 188 Q CA 0.569 56.412 55.803 0.068 0.000 0.888 188 Q CB 0.887 29.660 28.738 0.057 0.000 1.260 188 Q HN 0.498 nan 8.270 nan 0.000 0.435 189 A N 1.974 124.843 122.820 0.082 0.000 2.316 189 A HA 0.643 4.963 4.320 -0.000 0.000 0.284 189 A C -0.303 177.342 177.584 0.101 0.000 1.115 189 A CA -0.157 51.971 52.037 0.152 0.000 0.812 189 A CB 0.526 19.649 19.000 0.205 0.000 1.064 189 A HN 0.783 nan 8.150 nan 0.000 0.489 190 S N 0.211 115.992 115.700 0.135 0.000 2.550 190 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 190 S C -0.106 174.512 174.600 0.030 0.000 1.145 190 S CA -0.041 58.187 58.200 0.047 0.000 0.852 190 S CB 0.955 64.191 63.200 0.058 0.000 1.119 190 S HN 2.760 nan 8.310 nan 0.000 0.465 191 G N 1.171 109.944 108.800 -0.045 0.000 2.756 191 G HA2 0.171 4.131 3.960 -0.000 0.000 0.678 191 G HA3 0.171 4.131 3.960 -0.000 0.000 0.678 191 G C -1.242 173.527 174.900 -0.218 0.000 1.349 191 G CA -0.375 44.703 45.100 -0.037 0.000 0.847 191 G HN 0.984 nan 8.290 nan 0.000 0.548 192 E N -1.328 118.828 120.200 -0.074 0.000 2.281 192 E HA 0.667 5.017 4.350 -0.000 0.000 0.262 192 E C -0.211 176.449 176.600 0.100 0.000 0.933 192 E CA -1.006 55.351 56.400 -0.071 0.000 0.809 192 E CB 1.985 31.662 29.700 -0.038 0.000 1.242 192 E HN 0.670 nan 8.360 nan 0.000 0.418 193 L N 1.924 123.197 121.223 0.084 0.000 2.315 193 L HA 0.323 4.663 4.340 -0.000 0.000 0.283 193 L C -0.871 175.974 176.870 -0.041 0.000 1.089 193 L CA 0.513 55.355 54.840 0.003 0.000 0.833 193 L CB -0.076 41.784 42.059 -0.332 0.000 1.170 193 L HN 0.406 nan 8.230 nan 0.000 0.442 194 R N 3.358 123.863 120.500 0.008 0.000 2.561 194 R HA 0.548 4.888 4.340 -0.000 0.000 0.297 194 R C -1.175 175.133 176.300 0.013 0.000 0.969 194 R CA -0.982 55.120 56.100 0.003 0.000 0.879 194 R CB 1.985 32.301 30.300 0.026 0.000 1.178 194 R HN 0.338 nan 8.270 nan 0.000 0.445 195 V N 5.011 124.920 119.914 -0.007 0.000 2.521 195 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 195 V C 1.274 177.382 176.094 0.024 0.000 1.034 195 V CA 0.452 62.756 62.300 0.008 0.000 1.045 195 V CB 0.459 32.272 31.823 -0.016 0.000 0.974 195 V HN 0.779 nan 8.190 nan 0.000 0.480 196 I N 2.304 122.901 120.570 0.044 0.000 4.139 196 I HA 0.736 4.906 4.170 -0.000 0.000 0.335 196 I C 0.630 176.771 176.117 0.041 0.000 1.327 196 I CA 0.127 61.452 61.300 0.043 0.000 1.112 196 I CB 0.497 38.528 38.000 0.052 0.000 1.058 196 I HN 0.502 nan 8.210 nan 0.000 0.396 197 A N 0.833 123.680 122.820 0.046 0.000 2.517 197 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 197 A C 0.125 177.732 177.584 0.038 0.000 1.050 197 A CA -0.104 51.958 52.037 0.041 0.000 0.694 197 A CB 0.542 19.574 19.000 0.052 0.000 1.277 197 A HN 0.976 nan 8.150 nan 0.000 0.400 198 G N 0.680 109.494 108.800 0.023 0.000 2.693 198 G HA2 0.307 4.266 3.960 -0.000 0.000 0.226 198 G HA3 0.307 4.266 3.960 -0.000 0.000 0.226 198 G C -0.670 174.233 174.900 0.004 0.000 1.354 198 G CA 0.508 45.617 45.100 0.015 0.000 0.873 198 G HN 1.961 nan 8.290 nan 0.000 0.562 199 D N -0.674 119.723 120.400 -0.005 0.000 2.763 199 D HA 0.602 5.242 4.640 -0.000 0.000 0.235 199 D C -1.291 174.990 176.300 -0.032 0.000 1.334 199 D CA -1.375 52.613 54.000 -0.020 0.000 0.950 199 D CB 1.778 42.567 40.800 -0.018 0.000 1.433 199 D HN 0.078 nan 8.370 nan 0.000 0.580 200 P HA -0.098 nan 4.420 nan 0.000 0.216 200 P C 1.103 178.363 177.300 -0.067 0.000 1.150 200 P CA 1.605 64.653 63.100 -0.087 0.000 0.843 200 P CB 0.233 31.855 31.700 -0.131 0.000 0.787 201 A N -0.770 122.019 122.820 -0.052 0.000 1.933 201 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 201 A C 2.312 179.882 177.584 -0.024 0.000 1.175 201 A CA 1.789 53.804 52.037 -0.038 0.000 0.628 201 A CB -1.595 17.386 19.000 -0.033 0.000 0.814 201 A HN 0.061 nan 8.150 nan 0.000 0.444 202 V N -1.336 118.565 119.914 -0.021 0.000 2.379 202 V HA 0.292 4.412 4.120 -0.000 0.000 0.245 202 V C 1.713 177.802 176.094 -0.010 0.000 1.044 202 V CA 1.385 63.678 62.300 -0.013 0.000 1.036 202 V CB -1.320 30.496 31.823 -0.012 0.000 0.664 202 V HN 1.192 nan 8.190 nan 0.000 0.453 203 G N -1.533 107.259 108.800 -0.014 0.000 2.418 203 G HA2 0.365 4.324 3.960 -0.000 0.000 0.206 203 G HA3 0.365 4.324 3.960 -0.000 0.000 0.206 203 G C 0.503 175.402 174.900 -0.000 0.000 1.202 203 G CA -0.372 44.724 45.100 -0.007 0.000 1.061 203 G HN 1.585 nan 8.290 nan 0.000 0.563 204 G N -0.133 108.669 108.800 0.003 0.000 2.574 204 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.286 204 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.286 204 G C 0.272 175.176 174.900 0.007 0.000 1.212 204 G CA 1.060 46.157 45.100 -0.005 0.000 0.979 204 G HN 1.371 nan 8.290 nan 0.000 0.557 205 R N -0.276 120.221 120.500 -0.005 0.000 2.221 205 R HA 0.528 4.868 4.340 -0.000 0.000 0.327 205 R C -0.521 175.813 176.300 0.057 0.000 1.033 205 R CA -0.382 55.727 56.100 0.016 0.000 0.887 205 R CB 1.462 31.746 30.300 -0.027 0.000 1.057 205 R HN 0.436 nan 8.270 nan 0.000 0.455 206 V N 3.685 123.672 119.914 0.122 0.000 2.588 206 V HA 0.375 4.494 4.120 -0.000 0.000 0.304 206 V C -0.365 175.861 176.094 0.220 0.000 1.042 206 V CA -0.930 61.448 62.300 0.130 0.000 0.877 206 V CB 2.117 33.989 31.823 0.082 0.000 0.996 206 V HN 0.407 nan 8.190 nan 0.000 0.425 207 V N 5.059 125.074 119.914 0.168 0.000 2.378 207 V HA 0.492 4.612 4.120 -0.000 0.000 0.288 207 V C -0.221 175.975 176.094 0.170 0.000 1.016 207 V CA -0.554 61.862 62.300 0.195 0.000 0.840 207 V CB 1.876 33.786 31.823 0.144 0.000 0.994 207 V HN 0.644 nan 8.190 nan 0.000 0.431 208 V N 5.410 125.466 119.914 0.238 0.000 2.435 208 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 208 V C 0.209 176.443 176.094 0.233 0.000 1.030 208 V CA -0.759 61.660 62.300 0.197 0.000 0.881 208 V CB 1.781 33.712 31.823 0.180 0.000 0.983 208 V HN 0.865 nan 8.190 nan 0.000 0.445 209 R N 2.701 123.298 120.500 0.162 0.000 2.265 209 R HA 0.598 4.938 4.340 -0.000 0.000 0.319 209 R C 0.376 176.800 176.300 0.205 0.000 1.006 209 R CA -0.167 56.028 56.100 0.158 0.000 0.880 209 R CB 1.178 31.542 30.300 0.107 0.000 1.077 209 R HN 0.926 nan 8.270 nan 0.000 0.454 210 G N 1.927 110.882 108.800 0.258 0.000 2.562 210 G HA2 0.243 4.203 3.960 -0.000 0.000 0.275 210 G HA3 0.243 4.203 3.960 -0.000 0.000 0.275 210 G C -0.799 174.235 174.900 0.224 0.000 1.196 210 G CA -0.533 44.739 45.100 0.287 0.000 0.908 210 G HN 0.844 nan 8.290 nan 0.000 0.524 211 H N -1.728 117.483 119.070 0.235 0.000 2.693 211 H HA 0.577 5.132 4.556 -0.001 0.000 0.348 211 H C -0.703 174.755 175.328 0.217 0.000 1.222 211 H CA -1.106 55.056 56.048 0.190 0.000 1.270 211 H CB 0.704 30.563 29.762 0.163 0.000 1.798 211 H HN 0.227 nan 8.280 nan 0.000 0.592 212 D N 0.810 121.407 120.400 0.328 0.000 2.488 212 D HA -0.014 4.625 4.640 -0.000 0.000 0.238 212 D C 0.109 176.552 176.300 0.237 0.000 1.138 212 D CA 0.588 54.732 54.000 0.241 0.000 0.873 212 D CB -0.035 40.884 40.800 0.198 0.000 1.183 212 D HN 0.596 nan 8.370 nan 0.000 0.458 213 N N 0.968 119.751 118.700 0.138 0.000 2.727 213 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 213 N C -0.297 175.237 175.510 0.040 0.000 1.048 213 N CA 0.438 53.520 53.050 0.053 0.000 0.714 213 N CB -1.201 37.316 38.487 0.049 0.000 0.959 213 N HN 0.513 nan 8.380 nan 0.000 0.544 214 I N 0.325 120.912 120.570 0.028 0.000 2.696 214 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 214 I C 1.090 177.186 176.117 -0.035 0.000 1.129 214 I CA -0.014 61.332 61.300 0.075 0.000 1.410 214 I CB 0.713 38.850 38.000 0.228 0.000 1.399 214 I HN 0.255 nan 8.210 nan 0.000 0.579 215 A N 7.110 129.961 122.820 0.052 0.000 2.330 215 A HA 0.712 5.032 4.320 -0.000 0.000 0.327 215 A C -1.054 176.619 177.584 0.149 0.000 1.155 215 A CA -0.478 51.539 52.037 -0.034 0.000 0.803 215 A CB 1.332 20.314 19.000 -0.029 0.000 1.208 215 A HN 0.579 nan 8.150 nan 0.000 0.477 216 L N 3.345 124.636 121.223 0.113 0.000 2.349 216 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 216 L C -0.979 175.976 176.870 0.141 0.000 0.996 216 L CA -0.388 54.547 54.840 0.158 0.000 0.825 216 L CB 1.210 43.478 42.059 0.349 0.000 1.243 216 L HN 0.687 nan 8.230 nan 0.000 0.412 217 I N 4.979 125.620 120.570 0.119 0.000 2.404 217 I HA 0.530 4.700 4.170 -0.000 0.000 0.293 217 I C -0.822 175.385 176.117 0.150 0.000 0.992 217 I CA -0.630 60.725 61.300 0.093 0.000 1.149 217 I CB 0.849 38.855 38.000 0.010 0.000 1.315 217 I HN 0.811 nan 8.210 nan 0.000 0.446 218 R N 5.717 126.329 120.500 0.186 0.000 2.337 218 R HA 0.410 4.750 4.340 -0.000 0.000 0.319 218 R C -1.469 174.927 176.300 0.160 0.000 0.954 218 R CA -0.285 55.968 56.100 0.255 0.000 0.840 218 R CB 1.441 31.924 30.300 0.305 0.000 1.164 218 R HN 0.661 nan 8.270 nan 0.000 0.472 219 S N 2.655 118.455 115.700 0.167 0.000 2.530 219 S HA 0.611 5.081 4.470 -0.000 0.000 0.322 219 S C -0.473 174.136 174.600 0.016 0.000 1.085 219 S CA -0.476 57.758 58.200 0.057 0.000 1.096 219 S CB 1.322 64.624 63.200 0.169 0.000 0.988 219 S HN 0.790 nan 8.310 nan 0.000 0.466 220 G N 2.845 111.348 108.800 -0.495 0.000 2.489 220 G HA2 0.673 4.633 3.960 -0.000 0.000 0.327 220 G HA3 0.673 4.633 3.960 -0.000 0.000 0.327 220 G C -1.705 173.212 174.900 0.028 0.000 1.189 220 G CA -0.677 44.257 45.100 -0.278 0.000 0.962 220 G HN 0.570 nan 8.290 nan 0.000 0.486 221 Q N 0.120 120.116 119.800 0.326 0.000 2.285 221 Q HA 0.475 4.815 4.340 -0.000 0.000 0.269 221 Q C -1.644 174.584 176.000 0.380 0.000 1.030 221 Q CA -0.728 55.234 55.803 0.264 0.000 0.788 221 Q CB 2.891 31.677 28.738 0.080 0.000 1.266 221 Q HN 0.524 nan 8.270 nan 0.000 0.438 222 D N 1.611 122.175 120.400 0.273 0.000 2.542 222 D HA 0.325 4.965 4.640 -0.000 0.000 0.252 222 D C -1.020 175.370 176.300 0.150 0.000 1.222 222 D CA -0.706 53.385 54.000 0.152 0.000 0.895 222 D CB 0.549 41.369 40.800 0.033 0.000 1.207 222 D HN 0.747 nan 8.370 nan 0.000 0.558 223 W N 3.694 124.940 121.300 -0.091 0.000 2.684 223 W HA 0.566 5.226 4.660 0.000 0.000 0.381 223 W C 0.957 177.474 176.519 -0.004 0.000 0.975 223 W CA 0.041 57.353 57.345 -0.055 0.000 1.789 223 W CB -0.240 29.199 29.460 -0.035 0.000 1.161 223 W HN 0.327 nan 8.180 nan 0.000 0.564 224 A N 1.457 124.079 122.820 -0.329 0.000 1.892 224 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 224 A C 1.648 179.162 177.584 -0.117 0.000 1.188 224 A CA 2.353 54.209 52.037 -0.301 0.000 0.631 224 A CB -0.690 18.144 19.000 -0.275 0.000 0.822 224 A HN 0.315 nan 8.150 nan 0.000 0.447 225 D N -0.550 119.805 120.400 -0.076 0.000 2.340 225 D HA 0.379 5.019 4.640 -0.000 0.000 0.217 225 D C 0.599 176.901 176.300 0.002 0.000 1.081 225 D CA 0.645 54.621 54.000 -0.041 0.000 0.842 225 D CB -0.008 40.755 40.800 -0.062 0.000 0.934 225 D HN 0.444 nan 8.370 nan 0.000 0.511 226 A N 1.058 123.905 122.820 0.046 0.000 2.407 226 A HA 0.126 4.446 4.320 -0.000 0.000 0.248 226 A C 0.866 178.498 177.584 0.079 0.000 1.082 226 A CA -0.227 51.859 52.037 0.080 0.000 0.785 226 A CB 0.778 19.868 19.000 0.150 0.000 1.020 226 A HN -0.102 nan 8.150 nan 0.000 0.489 227 E N 0.617 120.855 120.200 0.064 0.000 2.391 227 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 227 E C 1.578 178.225 176.600 0.078 0.000 1.187 227 E CA 0.493 56.928 56.400 0.058 0.000 0.941 227 E CB 0.492 30.216 29.700 0.040 0.000 1.010 227 E HN 0.694 nan 8.360 nan 0.000 0.458 228 A N 2.143 125.003 122.820 0.068 0.000 1.903 228 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 228 A C 1.596 179.223 177.584 0.073 0.000 1.191 228 A CA 2.500 54.582 52.037 0.074 0.000 0.638 228 A CB -0.691 18.344 19.000 0.057 0.000 0.823 228 A HN 0.710 nan 8.150 nan 0.000 0.451 229 D N -0.265 120.170 120.400 0.057 0.000 2.144 229 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 229 D C 1.550 177.886 176.300 0.061 0.000 0.984 229 D CA 1.612 55.642 54.000 0.049 0.000 0.834 229 D CB -0.800 40.021 40.800 0.034 0.000 0.955 229 D HN 0.664 nan 8.370 nan 0.000 0.465 230 E N -0.000 120.245 120.200 0.075 0.000 2.216 230 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 230 E C 2.308 178.995 176.600 0.145 0.000 0.988 230 E CA 0.110 56.568 56.400 0.096 0.000 0.834 230 E CB 0.060 29.814 29.700 0.089 0.000 0.772 230 E HN 0.301 nan 8.360 nan 0.000 0.479 231 R N 0.494 121.090 120.500 0.159 0.000 2.075 231 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 231 R C 2.530 178.902 176.300 0.119 0.000 1.126 231 R CA 1.221 57.443 56.100 0.203 0.000 0.963 231 R CB -0.104 30.339 30.300 0.238 0.000 0.858 231 R HN -0.026 nan 8.270 nan 0.000 0.435 232 S N 1.159 116.909 115.700 0.083 0.000 2.355 232 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 232 S C 1.800 176.414 174.600 0.023 0.000 1.031 232 S CA 0.995 59.219 58.200 0.040 0.000 0.993 232 S CB -0.259 62.963 63.200 0.036 0.000 0.859 232 S HN 0.184 nan 8.310 nan 0.000 0.453 233 L N 0.931 122.184 121.223 0.050 0.000 1.978 233 L HA -0.195 4.145 4.340 -0.000 0.000 0.218 233 L C 2.053 178.955 176.870 0.054 0.000 1.075 233 L CA 2.073 56.944 54.840 0.050 0.000 0.767 233 L CB -1.035 41.064 42.059 0.067 0.000 0.890 233 L HN 0.387 nan 8.230 nan 0.000 0.434 234 Y N -0.420 119.857 120.300 -0.037 0.000 2.114 234 Y HA -0.200 4.350 4.550 -0.001 0.000 0.284 234 Y C 2.196 178.001 175.900 -0.159 0.000 1.143 234 Y CA 2.213 60.258 58.100 -0.092 0.000 1.135 234 Y CB -0.382 37.994 38.460 -0.141 0.000 0.980 234 Y HN 0.239 nan 8.280 nan 0.000 0.499 235 L N -0.375 120.639 121.223 -0.349 0.000 2.179 235 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 235 L C 1.739 178.457 176.870 -0.254 0.000 1.096 235 L CA 1.162 55.752 54.840 -0.416 0.000 0.779 235 L CB -0.342 41.576 42.059 -0.234 0.000 0.922 235 L HN 0.163 nan 8.230 nan 0.000 0.443 236 D N -0.799 119.512 120.400 -0.148 0.000 2.259 236 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 236 D C 2.058 178.305 176.300 -0.087 0.000 0.961 236 D CA 0.741 54.685 54.000 -0.092 0.000 0.878 236 D CB 0.176 40.950 40.800 -0.043 0.000 1.009 236 D HN 0.199 nan 8.370 nan 0.000 0.490 237 E N 0.067 120.217 120.200 -0.083 0.000 2.251 237 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 237 E C 2.263 178.827 176.600 -0.060 0.000 0.964 237 E CA 0.141 56.511 56.400 -0.049 0.000 0.868 237 E CB 0.698 30.390 29.700 -0.014 0.000 0.828 237 E HN 0.310 nan 8.360 nan 0.000 0.481 238 I N 0.215 120.716 120.570 -0.115 0.000 2.681 238 I HA -0.098 4.072 4.170 -0.000 0.000 0.247 238 I C 2.226 178.224 176.117 -0.198 0.000 1.091 238 I CA 0.086 61.328 61.300 -0.096 0.000 1.442 238 I CB -0.037 37.986 38.000 0.040 0.000 1.219 238 I HN 0.007 nan 8.210 nan 0.000 0.451 239 L N 2.470 123.406 121.223 -0.478 0.000 2.013 239 L HA -0.135 4.204 4.340 -0.000 0.000 0.212 239 L C -0.638 176.139 176.870 -0.155 0.000 1.073 239 L CA 2.591 57.179 54.840 -0.419 0.000 0.753 239 L CB -1.682 39.985 42.059 -0.654 0.000 0.890 239 L HN 0.068 nan 8.230 nan 0.000 0.432 240 P HA -0.160 nan 4.420 nan 0.000 0.216 240 P C 1.781 179.072 177.300 -0.015 0.000 1.150 240 P CA 2.165 65.236 63.100 -0.048 0.000 0.837 240 P CB -0.265 31.409 31.700 -0.043 0.000 0.786 241 T N -2.100 112.443 114.554 -0.017 0.000 3.014 241 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 241 T C 1.694 176.417 174.700 0.039 0.000 1.078 241 T CA 0.385 62.496 62.100 0.018 0.000 1.135 241 T CB -0.817 68.061 68.868 0.017 0.000 0.895 241 T HN -0.152 nan 8.240 nan 0.000 0.480 242 L N 1.515 122.743 121.223 0.007 0.000 2.012 242 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 242 L C 2.642 179.429 176.870 -0.138 0.000 1.073 242 L CA 2.385 57.215 54.840 -0.018 0.000 0.748 242 L CB -1.306 40.742 42.059 -0.017 0.000 0.891 242 L HN 0.331 nan 8.230 nan 0.000 0.431 243 Q N -0.593 119.138 119.800 -0.115 0.000 2.045 243 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 243 Q C 2.516 178.522 176.000 0.009 0.000 0.991 243 Q CA 2.558 58.326 55.803 -0.058 0.000 0.851 243 Q CB -0.721 28.064 28.738 0.078 0.000 0.911 243 Q HN 0.647 nan 8.270 nan 0.000 0.418 244 S N -1.049 114.683 115.700 0.055 0.000 2.365 244 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 244 S C 1.949 176.658 174.600 0.182 0.000 1.039 244 S CA 1.736 60.003 58.200 0.112 0.000 1.033 244 S CB -1.038 62.224 63.200 0.104 0.000 0.887 244 S HN 0.651 nan 8.310 nan 0.000 0.447 245 G N 1.397 110.319 108.800 0.204 0.000 2.418 245 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 245 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 245 G C 1.514 176.554 174.900 0.233 0.000 1.158 245 G CA 1.127 46.446 45.100 0.365 0.000 0.771 245 G HN 0.453 nan 8.290 nan 0.000 0.545 246 M N 0.969 120.582 119.600 0.022 0.000 2.117 246 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 246 M C 2.026 178.319 176.300 -0.010 0.000 1.065 246 M CA 0.976 56.221 55.300 -0.091 0.000 1.114 246 M CB -1.074 31.347 32.600 -0.298 0.000 1.361 246 M HN 0.088 nan 8.290 nan 0.000 0.408 247 D N 0.069 120.502 120.400 0.055 0.000 2.123 247 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 247 D C 1.790 178.129 176.300 0.065 0.000 0.992 247 D CA 1.064 55.108 54.000 0.074 0.000 0.833 247 D CB -0.468 40.395 40.800 0.105 0.000 0.954 247 D HN 0.328 nan 8.370 nan 0.000 0.455 248 F N 1.053 121.001 119.950 -0.002 0.000 2.095 248 F HA -0.138 4.390 4.527 0.001 0.000 0.298 248 F C 2.059 177.785 175.800 -0.124 0.000 1.104 248 F CA 1.253 59.245 58.000 -0.014 0.000 1.232 248 F CB -0.215 38.816 39.000 0.052 0.000 0.987 248 F HN -0.088 nan 8.300 nan 0.000 0.475 249 L N -0.116 121.003 121.223 -0.173 0.000 2.109 249 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 249 L C 2.697 179.337 176.870 -0.384 0.000 1.086 249 L CA 1.256 55.843 54.840 -0.422 0.000 0.760 249 L CB -0.722 41.038 42.059 -0.498 0.000 0.910 249 L HN 0.113 nan 8.230 nan 0.000 0.437 250 R N 0.258 120.616 120.500 -0.236 0.000 2.096 250 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 250 R C 1.150 177.340 176.300 -0.184 0.000 1.127 250 R CA 1.761 57.760 56.100 -0.169 0.000 0.968 250 R CB 0.064 30.326 30.300 -0.064 0.000 0.861 250 R HN 0.360 nan 8.270 nan 0.000 0.440 251 D N -1.035 119.237 120.400 -0.214 0.000 2.389 251 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 251 D C 0.181 176.311 176.300 -0.283 0.000 1.055 251 D CA 0.345 54.230 54.000 -0.192 0.000 0.856 251 D CB 0.352 41.082 40.800 -0.117 0.000 0.957 251 D HN 0.244 nan 8.370 nan 0.000 0.509 252 N N 0.370 118.782 118.700 -0.479 0.000 2.365 252 N HA 0.092 4.832 4.740 -0.000 0.000 0.257 252 N C 1.493 176.710 175.510 -0.488 0.000 1.287 252 N CA -0.054 52.666 53.050 -0.550 0.000 0.882 252 N CB 1.646 39.562 38.487 -0.952 0.000 1.250 252 N HN 0.011 nan 8.380 nan 0.000 0.507 253 G N 3.093 111.650 108.800 -0.405 0.000 2.631 253 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 253 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 253 G C -0.793 173.947 174.900 -0.267 0.000 1.214 253 G CA 1.131 46.005 45.100 -0.377 0.000 0.785 253 G HN 0.266 nan 8.290 nan 0.000 0.596 254 P HA -0.024 nan 4.420 nan 0.000 0.218 254 P C 2.064 179.322 177.300 -0.070 0.000 1.148 254 P CA 1.898 64.943 63.100 -0.091 0.000 0.822 254 P CB -0.207 31.453 31.700 -0.067 0.000 0.784 255 A N -0.638 122.130 122.820 -0.087 0.000 2.070 255 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 255 A C 1.923 179.528 177.584 0.034 0.000 1.159 255 A CA 2.093 54.116 52.037 -0.023 0.000 0.656 255 A CB -1.223 17.763 19.000 -0.022 0.000 0.800 255 A HN 0.253 nan 8.150 nan 0.000 0.453 256 V N -5.975 113.945 119.914 0.009 0.000 3.502 256 V HA 0.596 4.716 4.120 -0.000 0.000 0.288 256 V C 1.124 177.299 176.094 0.135 0.000 1.461 256 V CA 0.626 63.005 62.300 0.132 0.000 1.029 256 V CB -0.440 31.547 31.823 0.273 0.000 0.843 256 V HN 1.471 nan 8.190 nan 0.000 0.438 257 G N 0.118 108.891 108.800 -0.045 0.000 2.140 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.211 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.211 257 G C 0.037 174.705 174.900 -0.386 0.000 1.013 257 G CA 0.014 45.050 45.100 -0.107 0.000 0.705 257 G HN 1.093 nan 8.290 nan 0.000 0.508 258 C N 1.577 120.444 119.300 -0.722 0.000 2.203 258 C HA 0.677 5.137 4.460 -0.000 0.000 0.325 258 C C 1.897 176.521 174.990 -0.611 0.000 1.156 258 C CA -0.944 57.329 59.018 -1.241 0.000 1.597 258 C CB -1.342 25.332 27.740 -1.777 0.000 2.148 258 C HN 0.366 nan 8.230 nan 0.000 0.472 259 Y N 3.080 123.138 120.300 -0.403 0.000 2.165 259 Y HA 0.027 4.578 4.550 0.001 0.000 0.286 259 Y C 1.876 177.597 175.900 -0.297 0.000 1.155 259 Y CA 1.721 59.659 58.100 -0.270 0.000 1.164 259 Y CB -0.315 38.035 38.460 -0.184 0.000 0.978 259 Y HN 0.666 nan 8.280 nan 0.000 0.513 260 S N -0.562 115.053 115.700 -0.143 0.000 2.572 260 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 260 S C -1.594 172.901 174.600 -0.176 0.000 1.150 260 S CA -0.834 57.276 58.200 -0.149 0.000 0.944 260 S CB 0.898 64.027 63.200 -0.119 0.000 1.071 260 S HN 0.266 nan 8.310 nan 0.000 0.479 261 N N 2.504 121.093 118.700 -0.185 0.000 2.346 261 N HA 0.548 5.288 4.740 -0.000 0.000 0.289 261 N C -1.360 174.101 175.510 -0.081 0.000 1.027 261 N CA -0.497 52.458 53.050 -0.159 0.000 0.864 261 N CB 1.171 39.505 38.487 -0.254 0.000 1.370 261 N HN 0.596 nan 8.380 nan 0.000 0.481 262 R N 2.213 122.682 120.500 -0.053 0.000 2.599 262 R HA 0.461 4.801 4.340 -0.000 0.000 0.295 262 R C -1.419 174.888 176.300 0.011 0.000 0.963 262 R CA -0.773 55.240 56.100 -0.145 0.000 0.883 262 R CB 1.663 31.770 30.300 -0.322 0.000 1.171 262 R HN 0.390 nan 8.270 nan 0.000 0.450 263 F N 4.418 124.266 119.950 -0.170 0.000 2.382 263 F HA 0.414 4.941 4.527 0.001 0.000 0.361 263 F C -0.644 175.117 175.800 -0.065 0.000 1.109 263 F CA -1.186 56.782 58.000 -0.053 0.000 1.031 263 F CB 1.157 40.174 39.000 0.028 0.000 1.234 263 F HN 0.256 nan 8.300 nan 0.000 0.445 264 V N 3.781 123.521 119.914 -0.291 0.000 2.769 264 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 264 V C -0.970 174.940 176.094 -0.306 0.000 1.061 264 V CA -1.020 61.116 62.300 -0.272 0.000 0.931 264 V CB 1.877 33.555 31.823 -0.243 0.000 1.010 264 V HN 0.772 nan 8.190 nan 0.000 0.433 265 R N 2.745 123.188 120.500 -0.094 0.000 2.445 265 R HA 0.510 4.850 4.340 -0.000 0.000 0.308 265 R C -0.241 176.153 176.300 0.157 0.000 0.961 265 R CA -0.241 55.860 56.100 0.002 0.000 0.862 265 R CB 1.115 31.376 30.300 -0.064 0.000 1.144 265 R HN 0.947 nan 8.270 nan 0.000 0.447 266 N N 2.938 121.730 118.700 0.153 0.000 2.479 266 N HA 0.261 5.001 4.740 -0.000 0.000 0.257 266 N C -0.495 175.155 175.510 0.233 0.000 1.232 266 N CA 0.201 53.369 53.050 0.196 0.000 0.920 266 N CB 0.570 39.162 38.487 0.176 0.000 1.105 266 N HN 0.512 nan 8.380 nan 0.000 0.444 267 I N -2.509 118.182 120.570 0.202 0.000 2.934 267 I HA 0.577 4.746 4.170 -0.000 0.000 0.306 267 I C -0.727 175.442 176.117 0.088 0.000 1.110 267 I CA -1.302 60.084 61.300 0.144 0.000 1.019 267 I CB 2.031 40.097 38.000 0.110 0.000 1.227 267 I HN 0.377 nan 8.210 nan 0.000 0.434 268 D N 2.694 123.119 120.400 0.041 0.000 2.433 268 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 268 D C 0.856 177.171 176.300 0.025 0.000 1.226 268 D CA -0.489 53.528 54.000 0.028 0.000 1.015 268 D CB 1.009 41.812 40.800 0.006 0.000 1.091 268 D HN 0.643 nan 8.370 nan 0.000 0.527 269 I N -0.194 120.389 120.570 0.022 0.000 2.423 269 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 269 I C 0.950 177.063 176.117 -0.006 0.000 1.151 269 I CA 1.553 62.862 61.300 0.014 0.000 1.421 269 I CB -0.346 37.660 38.000 0.011 0.000 1.079 269 I HN 0.280 nan 8.210 nan 0.000 0.431 270 D N 0.332 120.721 120.400 -0.018 0.000 2.355 270 D HA 0.140 4.779 4.640 -0.000 0.000 0.218 270 D C 1.738 178.001 176.300 -0.061 0.000 1.004 270 D CA 1.048 55.027 54.000 -0.036 0.000 0.880 270 D CB 0.068 40.845 40.800 -0.037 0.000 0.911 270 D HN 0.468 nan 8.370 nan 0.000 0.528 271 G N 1.100 109.861 108.800 -0.065 0.000 2.131 271 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.223 271 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.223 271 G C 0.033 174.778 174.900 -0.259 0.000 0.990 271 G CA -0.486 44.538 45.100 -0.127 0.000 0.671 271 G HN 0.169 nan 8.290 nan 0.000 0.521 272 N N 0.342 118.936 118.700 -0.177 0.000 2.488 272 N HA 0.451 5.190 4.740 -0.000 0.000 0.274 272 N C 0.225 175.668 175.510 -0.112 0.000 1.111 272 N CA -0.092 52.844 53.050 -0.190 0.000 0.974 272 N CB 0.371 38.812 38.487 -0.076 0.000 1.089 272 N HN 0.029 nan 8.380 nan 0.000 0.465 273 F N 1.552 121.501 119.950 -0.002 0.000 2.572 273 F HA 0.138 4.665 4.527 0.000 0.000 0.370 273 F C 1.026 176.818 175.800 -0.014 0.000 1.103 273 F CA -0.078 57.929 58.000 0.011 0.000 1.286 273 F CB 0.131 39.154 39.000 0.037 0.000 1.105 273 F HN 0.125 nan 8.300 nan 0.000 0.583 274 L N 2.558 123.889 121.223 0.180 0.000 2.313 274 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 274 L C 0.129 176.877 176.870 -0.205 0.000 1.010 274 L CA -0.985 53.847 54.840 -0.014 0.000 0.814 274 L CB 1.067 43.107 42.059 -0.032 0.000 1.304 274 L HN 0.330 nan 8.230 nan 0.000 0.441 275 D N 2.516 122.620 120.400 -0.494 0.000 3.085 275 D HA 0.404 5.044 4.640 -0.000 0.000 0.243 275 D C -0.822 174.496 176.300 -1.636 0.000 1.232 275 D CA 0.391 53.573 54.000 -1.363 0.000 0.913 275 D CB -0.100 39.887 40.800 -1.355 0.000 1.108 275 D HN 0.099 nan 8.370 nan 0.000 0.468 276 L N 0.103 120.839 121.223 -0.812 0.000 2.455 276 L HA 0.384 4.723 4.340 -0.000 0.000 0.264 276 L C -0.050 176.920 176.870 0.165 0.000 0.968 276 L CA -0.516 54.202 54.840 -0.203 0.000 0.827 276 L CB 2.252 44.310 42.059 -0.002 0.000 1.317 276 L HN -0.087 nan 8.230 nan 0.000 0.407 277 S N 0.563 116.535 115.700 0.453 0.000 2.651 277 S HA 0.947 5.417 4.470 -0.000 0.000 0.279 277 S C -1.367 173.533 174.600 0.499 0.000 1.148 277 S CA -0.812 57.593 58.200 0.340 0.000 0.837 277 S CB 2.221 65.561 63.200 0.234 0.000 1.138 277 S HN 0.628 nan 8.310 nan 0.000 0.478 278 Y N -1.355 119.120 120.300 0.291 0.000 2.677 278 Y HA 0.569 5.118 4.550 -0.001 0.000 0.334 278 Y C -0.975 175.170 175.900 0.408 0.000 1.196 278 Y CA -1.155 57.150 58.100 0.342 0.000 1.059 278 Y CB 0.652 39.288 38.460 0.294 0.000 1.315 278 Y HN 0.846 nan 8.280 nan 0.000 0.455 279 N N 1.372 120.414 118.700 0.570 0.000 2.514 279 N HA 0.454 5.194 4.740 -0.000 0.000 0.277 279 N C -1.365 174.395 175.510 0.417 0.000 1.126 279 N CA -0.304 52.999 53.050 0.422 0.000 0.978 279 N CB 0.655 39.318 38.487 0.294 0.000 1.106 279 N HN 0.695 nan 8.380 nan 0.000 0.461 280 I N 2.099 122.833 120.570 0.273 0.000 2.411 280 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 280 I C 0.253 176.415 176.117 0.074 0.000 1.012 280 I CA -0.681 60.738 61.300 0.198 0.000 1.119 280 I CB 1.860 39.964 38.000 0.173 0.000 1.261 280 I HN 0.500 nan 8.210 nan 0.000 0.448 281 G N 4.322 113.149 108.800 0.044 0.000 2.644 281 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 281 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 281 G C -1.217 173.675 174.900 -0.014 0.000 1.395 281 G CA -0.436 44.678 45.100 0.023 0.000 0.964 281 G HN 0.539 nan 8.290 nan 0.000 0.511 282 H N 0.900 119.939 119.070 -0.050 0.000 2.527 282 H HA 0.512 5.068 4.556 -0.000 0.000 0.321 282 H C -0.900 174.319 175.328 -0.181 0.000 1.087 282 H CA 0.176 56.251 56.048 0.045 0.000 1.337 282 H CB 1.154 30.942 29.762 0.043 0.000 1.440 282 H HN 0.575 nan 8.280 nan 0.000 0.490 283 W N 0.615 121.913 121.300 -0.003 0.000 2.781 283 W HA 0.513 5.173 4.660 0.001 0.000 0.345 283 W C 0.857 177.160 176.519 -0.360 0.000 1.085 283 W CA -0.770 56.446 57.345 -0.215 0.000 1.198 283 W CB 1.383 30.750 29.460 -0.154 0.000 1.423 283 W HN 0.717 nan 8.180 nan 0.000 0.532 284 A N 1.279 123.826 122.820 -0.454 0.000 1.972 284 A HA 0.099 4.418 4.320 -0.000 0.000 0.219 284 A C 0.624 178.264 177.584 0.095 0.000 1.169 284 A CA 1.800 53.606 52.037 -0.385 0.000 0.635 284 A CB -0.506 18.250 19.000 -0.406 0.000 0.810 284 A HN 0.591 nan 8.150 nan 0.000 0.446 285 S N -3.372 112.384 115.700 0.094 0.000 2.567 285 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 285 S C 0.052 174.648 174.600 -0.006 0.000 1.152 285 S CA -0.150 58.091 58.200 0.068 0.000 0.835 285 S CB 0.718 63.949 63.200 0.051 0.000 1.115 285 S HN 0.453 nan 8.310 nan 0.000 0.459 286 L N 1.378 122.554 121.223 -0.078 0.000 2.093 286 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 286 L C 1.575 178.349 176.870 -0.159 0.000 1.085 286 L CA 2.245 56.986 54.840 -0.166 0.000 0.755 286 L CB -1.051 40.867 42.059 -0.235 0.000 0.904 286 L HN 0.826 nan 8.230 nan 0.000 0.435 287 D N -0.840 119.504 120.400 -0.093 0.000 2.123 287 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 287 D C 2.112 178.356 176.300 -0.093 0.000 0.992 287 D CA 1.424 55.380 54.000 -0.073 0.000 0.833 287 D CB -0.352 40.421 40.800 -0.045 0.000 0.954 287 D HN 0.489 nan 8.370 nan 0.000 0.455 288 Q N -0.523 119.235 119.800 -0.069 0.000 2.119 288 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 288 Q C 2.124 177.967 176.000 -0.263 0.000 0.972 288 Q CA 0.427 56.220 55.803 -0.017 0.000 0.847 288 Q CB -0.093 28.743 28.738 0.164 0.000 0.903 288 Q HN 0.199 nan 8.270 nan 0.000 0.433 289 L N 1.055 121.880 121.223 -0.663 0.000 2.027 289 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 289 L C 1.763 178.320 176.870 -0.521 0.000 1.074 289 L CA 1.835 55.938 54.840 -1.229 0.000 0.745 289 L CB -0.305 40.979 42.059 -1.291 0.000 0.898 289 L HN 0.132 nan 8.230 nan 0.000 0.433 290 E N -0.740 119.277 120.200 -0.305 0.000 2.058 290 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 290 E C 2.224 178.725 176.600 -0.164 0.000 0.997 290 E CA 1.181 57.486 56.400 -0.158 0.000 0.801 290 E CB -0.109 29.540 29.700 -0.085 0.000 0.746 290 E HN 0.382 nan 8.360 nan 0.000 0.450 291 R N 0.013 120.433 120.500 -0.134 0.000 2.081 291 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 291 R C 1.933 178.175 176.300 -0.096 0.000 1.131 291 R CA 1.146 57.181 56.100 -0.107 0.000 0.960 291 R CB -0.925 29.355 30.300 -0.033 0.000 0.856 291 R HN 0.373 nan 8.270 nan 0.000 0.436 292 W N 2.157 123.341 121.300 -0.194 0.000 2.355 292 W HA -0.225 4.436 4.660 0.003 0.000 0.309 292 W C 2.342 178.756 176.519 -0.175 0.000 1.206 292 W CA 2.398 59.677 57.345 -0.111 0.000 1.284 292 W CB -0.349 29.099 29.460 -0.019 0.000 1.145 292 W HN 0.173 nan 8.180 nan 0.000 0.502 293 S N -0.015 115.540 115.700 -0.241 0.000 2.428 293 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 293 S C 1.542 175.764 174.600 -0.630 0.000 1.014 293 S CA 1.259 59.164 58.200 -0.491 0.000 0.957 293 S CB -0.790 62.206 63.200 -0.340 0.000 0.784 293 S HN 0.673 nan 8.310 nan 0.000 0.499 294 E N 1.403 121.095 120.200 -0.846 0.000 2.472 294 E HA 0.097 4.447 4.350 -0.000 0.000 0.196 294 E C 1.467 177.482 176.600 -0.975 0.000 1.033 294 E CA 0.730 56.216 56.400 -1.524 0.000 0.886 294 E CB 0.040 28.966 29.700 -1.290 0.000 0.944 294 E HN 0.653 nan 8.360 nan 0.000 0.492 295 S N -0.903 114.412 115.700 -0.642 0.000 2.631 295 S HA 0.038 4.508 4.470 -0.000 0.000 0.246 295 S C 0.581 174.931 174.600 -0.416 0.000 1.068 295 S CA -0.562 57.366 58.200 -0.453 0.000 0.995 295 S CB -0.404 62.613 63.200 -0.305 0.000 0.944 295 S HN 0.313 nan 8.310 nan 0.000 0.529 296 H N 3.804 122.478 119.070 -0.660 0.000 2.722 296 H HA 0.263 4.819 4.556 0.000 0.000 0.328 296 H C -1.828 173.191 175.328 -0.515 0.000 1.067 296 H CA -1.167 54.476 56.048 -0.675 0.000 1.447 296 H CB 1.691 30.767 29.762 -1.143 0.000 1.469 296 H HN 0.127 nan 8.280 nan 0.000 0.544 297 P HA -0.166 nan 4.420 nan 0.000 0.219 297 P C 1.461 178.619 177.300 -0.237 0.000 1.146 297 P CA 1.601 64.458 63.100 -0.405 0.000 0.808 297 P CB 0.053 31.512 31.700 -0.401 0.000 0.779 298 T N -3.091 111.377 114.554 -0.143 0.000 2.668 298 T HA -0.236 4.114 4.350 -0.000 0.000 0.262 298 T C 1.974 176.685 174.700 0.019 0.000 1.045 298 T CA 1.181 63.310 62.100 0.050 0.000 1.152 298 T CB -1.634 67.404 68.868 0.284 0.000 0.864 298 T HN 0.143 nan 8.240 nan 0.000 0.419 299 H N 1.464 120.403 119.070 -0.218 0.000 2.352 299 H HA 0.018 4.574 4.556 -0.001 0.000 0.299 299 H C 2.294 177.603 175.328 -0.033 0.000 1.097 299 H CA 1.660 57.601 56.048 -0.179 0.000 1.311 299 H CB -0.239 29.225 29.762 -0.496 0.000 1.377 299 H HN 0.362 nan 8.280 nan 0.000 0.504 300 L N 0.102 121.236 121.223 -0.148 0.000 2.046 300 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 300 L C 2.954 179.838 176.870 0.024 0.000 1.077 300 L CA 1.308 56.096 54.840 -0.086 0.000 0.747 300 L CB -0.424 41.530 42.059 -0.175 0.000 0.896 300 L HN 0.170 nan 8.230 nan 0.000 0.432 301 R N 1.187 121.675 120.500 -0.021 0.000 2.094 301 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 301 R C 2.326 178.660 176.300 0.056 0.000 1.137 301 R CA 2.147 58.255 56.100 0.013 0.000 0.943 301 R CB -0.418 29.876 30.300 -0.010 0.000 0.850 301 R HN 0.538 nan 8.270 nan 0.000 0.433 302 I N -2.257 118.338 120.570 0.043 0.000 2.439 302 I HA -0.078 4.091 4.170 -0.000 0.000 0.251 302 I C 2.038 178.227 176.117 0.120 0.000 1.139 302 I CA 1.118 62.463 61.300 0.075 0.000 1.438 302 I CB -0.616 37.431 38.000 0.079 0.000 1.085 302 I HN 0.111 nan 8.210 nan 0.000 0.427 303 F N 3.589 123.468 119.950 -0.118 0.000 2.095 303 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 303 F C 2.765 178.624 175.800 0.100 0.000 1.104 303 F CA 2.841 60.813 58.000 -0.046 0.000 1.232 303 F CB -0.503 38.434 39.000 -0.105 0.000 0.987 303 F HN 0.262 nan 8.300 nan 0.000 0.475 304 T N -3.262 111.424 114.554 0.220 0.000 2.867 304 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 304 T C 1.866 176.642 174.700 0.127 0.000 1.057 304 T CA 1.655 63.825 62.100 0.117 0.000 1.136 304 T CB -1.062 67.879 68.868 0.122 0.000 0.874 304 T HN 0.296 nan 8.240 nan 0.000 0.466 305 T N 1.325 115.952 114.554 0.122 0.000 2.708 305 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 305 T C 1.287 176.047 174.700 0.099 0.000 1.037 305 T CA 1.328 63.487 62.100 0.098 0.000 1.146 305 T CB -0.648 68.274 68.868 0.090 0.000 0.865 305 T HN 0.426 nan 8.240 nan 0.000 0.435 306 F N 1.205 121.153 119.950 -0.004 0.000 2.069 306 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 306 F C 1.802 177.524 175.800 -0.130 0.000 1.113 306 F CA 1.238 59.191 58.000 -0.079 0.000 1.214 306 F CB -0.513 38.420 39.000 -0.111 0.000 0.978 306 F HN 0.057 nan 8.300 nan 0.000 0.474 307 F N 1.112 121.017 119.950 -0.074 0.000 2.192 307 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 307 F C 2.610 178.340 175.800 -0.118 0.000 1.079 307 F CA 1.996 59.952 58.000 -0.074 0.000 1.303 307 F CB -0.847 38.152 39.000 -0.002 0.000 1.024 307 F HN 0.072 nan 8.300 nan 0.000 0.494 308 R N 0.396 120.939 120.500 0.072 0.000 2.161 308 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 308 R C 1.526 177.772 176.300 -0.091 0.000 1.055 308 R CA 1.531 57.639 56.100 0.013 0.000 0.996 308 R CB -0.723 29.604 30.300 0.044 0.000 0.901 308 R HN 0.240 nan 8.270 nan 0.000 0.456 309 V N -2.865 116.931 119.914 -0.197 0.000 3.660 309 V HA 0.484 4.604 4.120 -0.000 0.000 0.276 309 V C 2.093 177.942 176.094 -0.408 0.000 1.317 309 V CA 0.346 62.502 62.300 -0.240 0.000 1.097 309 V CB 0.353 32.070 31.823 -0.178 0.000 0.863 309 V HN 0.286 nan 8.190 nan 0.000 0.438 310 A N 1.454 123.861 122.820 -0.688 0.000 1.948 310 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 310 A C 2.474 179.792 177.584 -0.443 0.000 1.177 310 A CA 2.600 54.078 52.037 -0.932 0.000 0.636 310 A CB -0.974 17.159 19.000 -1.445 0.000 0.815 310 A HN 1.078 nan 8.150 nan 0.000 0.449 311 A N -1.227 121.437 122.820 -0.260 0.000 1.933 311 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 311 A C 2.014 179.549 177.584 -0.083 0.000 1.175 311 A CA 1.816 53.784 52.037 -0.116 0.000 0.628 311 A CB -0.734 18.227 19.000 -0.065 0.000 0.814 311 A HN 1.012 nan 8.150 nan 0.000 0.444 312 G N -1.512 107.228 108.800 -0.100 0.000 3.735 312 G HA2 0.440 4.399 3.960 -0.000 0.000 0.283 312 G HA3 0.440 4.399 3.960 -0.000 0.000 0.283 312 G C -0.111 174.752 174.900 -0.061 0.000 1.007 312 G CA -0.353 44.711 45.100 -0.060 0.000 0.821 312 G HN 0.217 nan 8.290 nan 0.000 0.505 313 L N 2.240 123.401 121.223 -0.103 0.000 2.540 313 L HA 0.250 4.590 4.340 -0.000 0.000 0.276 313 L C 1.679 178.548 176.870 -0.002 0.000 1.212 313 L CA 0.881 55.683 54.840 -0.064 0.000 0.893 313 L CB 1.481 43.468 42.059 -0.119 0.000 1.138 313 L HN 0.188 nan 8.230 nan 0.000 0.491 314 S N 2.678 118.388 115.700 0.017 0.000 2.830 314 S HA 0.222 4.691 4.470 -0.000 0.000 0.249 314 S C 1.100 175.719 174.600 0.031 0.000 1.084 314 S CA -0.290 57.925 58.200 0.026 0.000 0.852 314 S CB 0.282 63.491 63.200 0.015 0.000 0.802 314 S HN 0.636 nan 8.310 nan 0.000 0.481 315 K N 0.126 120.545 120.400 0.032 0.000 2.511 315 K HA 0.371 4.690 4.320 -0.000 0.000 0.209 315 K C -0.132 176.485 176.600 0.028 0.000 1.301 315 K CA -0.245 56.052 56.287 0.017 0.000 0.967 315 K CB 0.027 32.534 32.500 0.012 0.000 1.109 315 K HN 0.365 nan 8.250 nan 0.000 0.561 316 L N 2.979 124.243 121.223 0.069 0.000 2.499 316 L HA 0.032 4.372 4.340 -0.000 0.000 0.273 316 L C -0.527 176.415 176.870 0.121 0.000 1.195 316 L CA 0.680 55.580 54.840 0.101 0.000 0.882 316 L CB 0.102 42.234 42.059 0.122 0.000 1.133 316 L HN -0.003 nan 8.230 nan 0.000 0.483 317 R N 6.013 126.572 120.500 0.099 0.000 2.388 317 R HA 0.638 4.977 4.340 -0.000 0.000 0.314 317 R C -1.344 175.183 176.300 0.378 0.000 0.959 317 R CA -0.480 55.689 56.100 0.115 0.000 0.851 317 R CB 1.068 31.116 30.300 -0.420 0.000 1.168 317 R HN 0.605 nan 8.270 nan 0.000 0.472 318 L N 4.172 125.757 121.223 0.603 0.000 2.362 318 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 318 L C -0.862 176.349 176.870 0.568 0.000 1.002 318 L CA -1.161 53.971 54.840 0.486 0.000 0.818 318 L CB 1.326 43.561 42.059 0.293 0.000 1.298 318 L HN 0.597 nan 8.230 nan 0.000 0.420 319 Y N -0.364 120.090 120.300 0.257 0.000 2.689 319 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 319 Y C -1.143 174.775 175.900 0.029 0.000 1.208 319 Y CA -1.167 56.946 58.100 0.020 0.000 1.055 319 Y CB 1.279 39.860 38.460 0.202 0.000 1.304 319 Y HN 0.679 nan 8.280 nan 0.000 0.455 320 H N -0.651 118.346 119.070 -0.120 0.000 3.017 320 H HA 0.701 5.257 4.556 -0.001 0.000 0.346 320 H C -2.045 173.253 175.328 -0.050 0.000 1.286 320 H CA -0.929 55.059 56.048 -0.101 0.000 1.120 320 H CB 2.893 32.608 29.762 -0.078 0.000 1.860 320 H HN 0.919 nan 8.280 nan 0.000 0.542 321 E N 1.666 122.047 120.200 0.302 0.000 2.275 321 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 321 E C -1.646 175.029 176.600 0.126 0.000 0.882 321 E CA -1.107 55.429 56.400 0.226 0.000 0.758 321 E CB 3.105 32.942 29.700 0.227 0.000 1.195 321 E HN 0.359 nan 8.360 nan 0.000 0.419 322 V N 1.694 121.658 119.914 0.083 0.000 2.638 322 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 322 V C -0.557 175.674 176.094 0.228 0.000 1.052 322 V CA -0.702 61.656 62.300 0.097 0.000 0.885 322 V CB 1.830 33.681 31.823 0.045 0.000 0.999 322 V HN 0.805 nan 8.190 nan 0.000 0.424 323 S N 2.208 118.066 115.700 0.263 0.000 2.570 323 S HA 0.869 5.339 4.470 -0.000 0.000 0.286 323 S C -0.519 173.995 174.600 -0.143 0.000 1.099 323 S CA -0.746 57.601 58.200 0.246 0.000 0.913 323 S CB 2.259 65.657 63.200 0.329 0.000 1.085 323 S HN 1.037 nan 8.310 nan 0.000 0.480 324 V N -0.155 119.635 119.914 -0.205 0.000 2.823 324 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 324 V C -1.600 174.168 176.094 -0.543 0.000 1.072 324 V CA -0.975 60.970 62.300 -0.592 0.000 0.937 324 V CB 1.093 32.752 31.823 -0.274 0.000 1.013 324 V HN 0.737 nan 8.190 nan 0.000 0.430 325 F N 0.224 120.270 119.950 0.160 0.000 2.576 325 F HA 0.699 5.227 4.527 0.000 0.000 0.313 325 F C -0.124 175.743 175.800 0.111 0.000 1.078 325 F CA -1.076 57.009 58.000 0.141 0.000 0.921 325 F CB 0.868 39.951 39.000 0.138 0.000 1.232 325 F HN 0.438 nan 8.300 nan 0.000 0.459 326 D N 0.801 121.368 120.400 0.279 0.000 2.399 326 D HA 0.283 4.923 4.640 -0.000 0.000 0.241 326 D C 1.154 177.577 176.300 0.206 0.000 1.133 326 D CA 0.239 54.358 54.000 0.198 0.000 0.890 326 D CB 1.240 42.129 40.800 0.148 0.000 1.201 326 D HN 0.709 nan 8.370 nan 0.000 0.432 327 A N 2.124 125.048 122.820 0.173 0.000 1.927 327 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 327 A C 1.966 179.610 177.584 0.100 0.000 1.185 327 A CA 2.462 54.591 52.037 0.153 0.000 0.639 327 A CB -0.768 18.324 19.000 0.153 0.000 0.820 327 A HN 0.612 nan 8.150 nan 0.000 0.451 328 A N -1.326 121.546 122.820 0.085 0.000 2.209 328 A HA -0.000 4.319 4.320 -0.000 0.000 0.212 328 A C 1.113 178.711 177.584 0.024 0.000 1.158 328 A CA 1.319 53.384 52.037 0.048 0.000 0.742 328 A CB -0.195 18.832 19.000 0.046 0.000 0.790 328 A HN 0.419 nan 8.150 nan 0.000 0.472 329 D N -0.073 120.354 120.400 0.045 0.000 2.463 329 D HA 0.155 4.795 4.640 -0.000 0.000 0.224 329 D C -0.208 176.026 176.300 -0.110 0.000 1.174 329 D CA 0.279 54.286 54.000 0.011 0.000 0.829 329 D CB 0.338 41.201 40.800 0.105 0.000 0.993 329 D HN 0.574 nan 8.370 nan 0.000 0.497 330 Q N 0.620 120.324 119.800 -0.160 0.000 2.375 330 Q HA 0.636 4.976 4.340 -0.000 0.000 0.271 330 Q C -0.994 174.741 176.000 -0.441 0.000 1.074 330 Q CA -0.696 54.869 55.803 -0.396 0.000 0.808 330 Q CB 3.306 31.853 28.738 -0.318 0.000 1.327 330 Q HN 0.026 nan 8.270 nan 0.000 0.441 331 L N 2.388 123.221 121.223 -0.651 0.000 2.482 331 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 331 L C -2.026 174.525 176.870 -0.531 0.000 0.967 331 L CA -0.538 54.039 54.840 -0.439 0.000 0.851 331 L CB 1.181 43.106 42.059 -0.222 0.000 1.242 331 L HN 0.620 nan 8.230 nan 0.000 0.404 332 Y N 3.210 123.527 120.300 0.028 0.000 2.555 332 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 332 Y C -0.183 175.755 175.900 0.063 0.000 0.984 332 Y CA -0.729 57.389 58.100 0.030 0.000 1.298 332 Y CB 1.214 39.764 38.460 0.150 0.000 1.094 332 Y HN 0.455 nan 8.280 nan 0.000 0.500 333 E N 2.649 122.874 120.200 0.042 0.000 2.179 333 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 333 E C -1.546 175.051 176.600 -0.005 0.000 0.945 333 E CA -0.963 55.547 56.400 0.184 0.000 0.792 333 E CB 1.715 31.654 29.700 0.398 0.000 1.125 333 E HN 0.495 nan 8.360 nan 0.000 0.397 334 Y N 1.869 122.354 120.300 0.308 0.000 2.373 334 Y HA 0.430 4.980 4.550 -0.000 0.000 0.336 334 Y C -0.253 175.739 175.900 0.152 0.000 0.979 334 Y CA -0.696 57.556 58.100 0.253 0.000 1.080 334 Y CB 1.284 39.804 38.460 0.101 0.000 1.190 334 Y HN 0.335 nan 8.280 nan 0.000 0.446 335 I N 3.749 124.484 120.570 0.275 0.000 2.410 335 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 335 I C -0.431 175.764 176.117 0.129 0.000 1.009 335 I CA -0.846 60.523 61.300 0.116 0.000 1.111 335 I CB 1.257 39.234 38.000 -0.038 0.000 1.262 335 I HN 0.672 nan 8.210 nan 0.000 0.443 336 N N 2.916 121.659 118.700 0.071 0.000 2.721 336 N HA -0.165 4.574 4.740 -0.000 0.000 0.249 336 N C -0.719 174.814 175.510 0.039 0.000 1.072 336 N CA 0.596 53.672 53.050 0.042 0.000 0.710 336 N CB -1.234 37.269 38.487 0.026 0.000 0.993 336 N HN 0.510 nan 8.380 nan 0.000 0.547 337 C N 0.675 119.998 119.300 0.038 0.000 2.370 337 C HA 0.381 4.841 4.460 -0.000 0.000 0.354 337 C C 1.155 176.022 174.990 -0.205 0.000 1.218 337 C CA -1.027 57.949 59.018 -0.070 0.000 2.154 337 C CB 0.193 27.932 27.740 -0.000 0.000 2.391 337 C HN 0.554 nan 8.230 nan 0.000 0.540 338 H N 1.003 119.887 119.070 -0.310 0.000 2.852 338 H HA 0.160 4.716 4.556 -0.000 0.000 0.362 338 H C -2.286 172.876 175.328 -0.277 0.000 1.122 338 H CA -1.261 54.583 56.048 -0.340 0.000 1.419 338 H CB -0.355 29.042 29.762 -0.608 0.000 1.401 338 H HN 0.340 nan 8.280 nan 0.000 0.609 339 P HA -0.037 nan 4.420 nan 0.000 0.226 339 P C 1.009 178.200 177.300 -0.183 0.000 1.146 339 P CA 1.858 64.867 63.100 -0.151 0.000 0.773 339 P CB 0.108 31.761 31.700 -0.079 0.000 0.772 340 G N -1.673 107.089 108.800 -0.063 0.000 3.434 340 G HA2 0.043 4.003 3.960 -0.000 0.000 0.258 340 G HA3 0.043 4.003 3.960 -0.000 0.000 0.258 340 G C 0.005 174.741 174.900 -0.274 0.000 1.128 340 G CA 0.045 45.099 45.100 -0.077 0.000 0.792 340 G HN 0.132 nan 8.290 nan 0.000 0.539 341 T N 1.130 115.307 114.554 -0.628 0.000 2.743 341 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 341 T C 1.298 175.644 174.700 -0.590 0.000 0.945 341 T CA 0.505 62.208 62.100 -0.661 0.000 1.030 341 T CB 1.353 69.754 68.868 -0.779 0.000 0.912 341 T HN 0.697 nan 8.240 nan 0.000 0.483 342 G N 3.932 112.491 108.800 -0.403 0.000 2.629 342 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 342 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 342 G C 0.952 175.605 174.900 -0.412 0.000 1.217 342 G CA 0.440 45.338 45.100 -0.336 0.000 0.994 342 G HN 0.577 nan 8.290 nan 0.000 0.549 343 M N 1.033 120.358 119.600 -0.458 0.000 2.595 343 M HA 0.316 4.796 4.480 -0.000 0.000 0.248 343 M C 2.593 178.593 176.300 -0.500 0.000 1.119 343 M CA 0.515 55.509 55.300 -0.511 0.000 1.079 343 M CB -1.188 31.061 32.600 -0.584 0.000 1.472 343 M HN 0.441 nan 8.290 nan 0.000 0.501 344 L N -0.549 120.263 121.223 -0.685 0.000 2.083 344 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 344 L C 2.725 179.374 176.870 -0.367 0.000 1.083 344 L CA 1.134 55.633 54.840 -0.569 0.000 0.752 344 L CB -0.673 40.954 42.059 -0.720 0.000 0.899 344 L HN 0.324 nan 8.230 nan 0.000 0.433 345 R N 0.182 120.478 120.500 -0.341 0.000 2.091 345 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 345 R C 1.035 177.219 176.300 -0.194 0.000 1.136 345 R CA 1.931 57.893 56.100 -0.230 0.000 0.959 345 R CB 0.042 30.224 30.300 -0.196 0.000 0.856 345 R HN 0.306 nan 8.270 nan 0.000 0.437 346 D N -0.589 119.674 120.400 -0.230 0.000 2.398 346 D HA 0.196 4.836 4.640 -0.000 0.000 0.210 346 D C -0.346 175.815 176.300 -0.233 0.000 1.094 346 D CA 0.147 54.029 54.000 -0.197 0.000 0.839 346 D CB 0.814 41.522 40.800 -0.154 0.000 0.963 346 D HN 0.268 nan 8.370 nan 0.000 0.506 347 A N 0.869 123.537 122.820 -0.252 0.000 2.466 347 A HA 0.355 4.675 4.320 -0.000 0.000 0.238 347 A C 0.741 178.249 177.584 -0.128 0.000 1.074 347 A CA -0.347 51.570 52.037 -0.199 0.000 0.774 347 A CB 0.368 19.261 19.000 -0.180 0.000 1.015 347 A HN 0.072 nan 8.150 nan 0.000 0.498 348 V N 0.691 120.551 119.914 -0.090 0.000 2.904 348 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 348 V C 0.632 176.696 176.094 -0.050 0.000 1.067 348 V CA 0.176 62.439 62.300 -0.060 0.000 1.044 348 V CB 0.661 32.460 31.823 -0.041 0.000 1.050 348 V HN 1.232 nan 8.190 nan 0.000 0.475 349 T N 1.279 115.809 114.554 -0.041 0.000 3.030 349 T HA 0.642 4.992 4.350 -0.000 0.000 0.274 349 T C 0.593 175.281 174.700 -0.020 0.000 1.187 349 T CA 0.108 62.188 62.100 -0.034 0.000 0.949 349 T CB 0.107 68.953 68.868 -0.037 0.000 2.268 349 T HN 1.773 nan 8.240 nan 0.000 0.554 350 I N 0.000 120.560 120.570 -0.017 0.000 2.984 350 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 350 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 350 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494