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 2ai0_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE XXXXXXXXFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 V N 4.006 123.958 119.914 0.064 0.000 2.479 2 V HA 0.298 4.418 4.120 0.000 0.000 0.281 2 V C 0.609 176.760 176.094 0.095 0.000 1.031 2 V CA 0.278 62.641 62.300 0.105 0.000 1.038 2 V CB 1.041 32.886 31.823 0.038 0.000 0.981 2 V HN 0.376 nan 8.190 nan 0.000 0.478 3 K N 4.789 125.267 120.400 0.130 0.000 2.422 3 K HA 0.701 5.022 4.320 0.000 0.000 0.251 3 K C -1.610 175.056 176.600 0.109 0.000 0.933 3 K CA -0.813 55.529 56.287 0.091 0.000 0.798 3 K CB 1.981 34.510 32.500 0.048 0.000 1.238 3 K HN 0.544 nan 8.250 nan 0.000 0.428 4 L N 3.596 124.868 121.223 0.081 0.000 2.349 4 L HA 0.479 4.820 4.340 0.000 0.000 0.278 4 L C -0.801 176.092 176.870 0.038 0.000 0.996 4 L CA -1.111 53.759 54.840 0.050 0.000 0.825 4 L CB 1.902 43.989 42.059 0.046 0.000 1.243 4 L HN 0.287 nan 8.230 nan 0.000 0.412 5 V N 3.366 123.283 119.914 0.005 0.000 2.349 5 V HA 0.406 4.526 4.120 0.000 0.000 0.284 5 V C -0.261 175.854 176.094 0.035 0.000 1.014 5 V CA -0.228 62.087 62.300 0.024 0.000 0.826 5 V CB 1.688 33.518 31.823 0.012 0.000 1.009 5 V HN 0.758 nan 8.190 nan 0.000 0.431 6 E N 4.335 124.584 120.200 0.082 0.000 2.349 6 E HA 0.695 5.045 4.350 0.000 0.000 0.265 6 E C -0.002 176.662 176.600 0.107 0.000 1.064 6 E CA 0.040 56.528 56.400 0.146 0.000 0.886 6 E CB 1.464 31.306 29.700 0.236 0.000 1.036 6 E HN 0.964 nan 8.360 nan 0.000 0.413 7 S N -0.314 115.457 115.700 0.118 0.000 2.615 7 S HA 0.696 5.166 4.470 0.000 0.000 0.269 7 S C 0.480 175.101 174.600 0.034 0.000 1.161 7 S CA -0.446 57.789 58.200 0.059 0.000 0.817 7 S CB 1.496 64.721 63.200 0.042 0.000 1.131 7 S HN 1.034 nan 8.310 nan 0.000 0.467 8 G N -0.372 108.423 108.800 -0.008 0.000 2.176 8 G HA2 0.055 4.015 3.960 0.000 0.000 0.232 8 G HA3 0.055 4.015 3.960 0.000 0.000 0.232 8 G C 0.576 175.420 174.900 -0.094 0.000 0.986 8 G CA -0.015 45.056 45.100 -0.048 0.000 0.643 8 G HN 1.603 nan 8.290 nan 0.000 0.522 9 G N 0.035 108.788 108.800 -0.080 0.000 2.380 9 G HA2 0.705 4.665 3.960 0.000 0.000 0.262 9 G HA3 0.705 4.665 3.960 0.000 0.000 0.262 9 G C 0.436 175.285 174.900 -0.085 0.000 1.243 9 G CA 0.519 45.558 45.100 -0.102 0.000 0.865 9 G HN 1.389 nan 8.290 nan 0.000 0.513 10 G N 0.212 108.955 108.800 -0.094 0.000 2.663 10 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 10 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 10 G C -1.576 173.289 174.900 -0.057 0.000 1.372 10 G CA -0.881 44.175 45.100 -0.073 0.000 0.781 10 G HN 0.897 nan 8.290 nan 0.000 0.491 11 L N 1.215 122.416 121.223 -0.038 0.000 2.276 11 L HA 0.707 5.047 4.340 0.000 0.000 0.286 11 L C 0.114 176.993 176.870 0.014 0.000 1.061 11 L CA -0.693 54.148 54.840 0.001 0.000 0.807 11 L CB 1.103 43.174 42.059 0.020 0.000 1.177 11 L HN 0.686 nan 8.230 nan 0.000 0.429 12 V N 2.038 121.968 119.914 0.028 0.000 2.735 12 V HA 0.602 4.722 4.120 0.000 0.000 0.310 12 V C -0.121 176.003 176.094 0.050 0.000 1.061 12 V CA -1.118 61.194 62.300 0.019 0.000 0.913 12 V CB 1.466 33.280 31.823 -0.016 0.000 1.005 12 V HN 0.730 nan 8.190 nan 0.000 0.428 13 K N 2.933 123.357 120.400 0.040 0.000 2.237 13 K HA 0.437 4.757 4.320 0.000 0.000 0.270 13 K C -2.526 174.093 176.600 0.033 0.000 1.015 13 K CA -1.639 54.673 56.287 0.042 0.000 0.949 13 K CB 1.110 33.628 32.500 0.030 0.000 0.976 13 K HN 0.535 nan 8.250 nan 0.000 0.472 14 P HA -0.049 nan 4.420 nan 0.000 0.265 14 P C 0.346 177.658 177.300 0.021 0.000 1.193 14 P CA 0.781 63.900 63.100 0.032 0.000 0.765 14 P CB 0.538 32.255 31.700 0.028 0.000 0.823 15 G N 1.642 110.454 108.800 0.021 0.000 2.195 15 G HA2 -0.155 3.805 3.960 0.000 0.000 0.246 15 G HA3 -0.155 3.805 3.960 0.000 0.000 0.246 15 G C 0.614 175.517 174.900 0.006 0.000 0.984 15 G CA -0.158 44.949 45.100 0.012 0.000 0.633 15 G HN 0.887 nan 8.290 nan 0.000 0.525 16 G N -0.456 108.346 108.800 0.004 0.000 2.588 16 G HA2 0.610 4.570 3.960 0.000 0.000 0.281 16 G HA3 0.610 4.570 3.960 0.000 0.000 0.281 16 G C -0.066 174.820 174.900 -0.025 0.000 1.236 16 G CA 0.698 45.792 45.100 -0.010 0.000 0.969 16 G HN 0.803 nan 8.290 nan 0.000 0.504 17 S N -1.485 114.188 115.700 -0.045 0.000 2.600 17 S HA 0.750 5.220 4.470 0.000 0.000 0.300 17 S C -1.320 173.216 174.600 -0.108 0.000 1.087 17 S CA -0.375 57.780 58.200 -0.075 0.000 0.965 17 S CB 1.722 64.881 63.200 -0.068 0.000 1.089 17 S HN 0.510 nan 8.310 nan 0.000 0.496 18 L N 1.912 123.038 121.223 -0.161 0.000 2.549 18 L HA 0.528 4.868 4.340 0.000 0.000 0.259 18 L C -1.057 175.668 176.870 -0.241 0.000 0.934 18 L CA -0.229 54.495 54.840 -0.194 0.000 0.865 18 L CB 1.972 43.889 42.059 -0.237 0.000 1.352 18 L HN 0.699 nan 8.230 nan 0.000 0.410 19 R N 4.407 124.787 120.500 -0.199 0.000 2.393 19 R HA 0.761 5.101 4.340 0.000 0.000 0.315 19 R C -1.506 174.688 176.300 -0.177 0.000 0.952 19 R CA -0.584 55.398 56.100 -0.197 0.000 0.842 19 R CB 0.894 31.110 30.300 -0.141 0.000 1.163 19 R HN 0.704 nan 8.270 nan 0.000 0.450 20 L N 2.397 123.460 121.223 -0.266 0.000 2.379 20 L HA 0.495 4.835 4.340 0.000 0.000 0.269 20 L C -0.011 176.907 176.870 0.081 0.000 1.084 20 L CA -0.700 54.016 54.840 -0.206 0.000 0.802 20 L CB 1.886 43.618 42.059 -0.545 0.000 1.175 20 L HN 0.627 nan 8.230 nan 0.000 0.448 21 S N 0.066 115.893 115.700 0.212 0.000 2.600 21 S HA 0.548 5.018 4.470 0.000 0.000 0.300 21 S C -1.164 173.616 174.600 0.299 0.000 1.087 21 S CA -0.585 57.790 58.200 0.291 0.000 0.965 21 S CB 2.125 65.460 63.200 0.226 0.000 1.089 21 S HN 0.709 nan 8.310 nan 0.000 0.496 22 c N 2.714 121.373 118.600 0.100 0.000 2.571 22 c HA 0.763 5.333 4.570 0.000 0.000 0.343 22 c C -0.128 173.846 174.090 -0.194 0.000 1.082 22 c CA -0.436 55.873 56.329 -0.032 0.000 1.339 22 c CB -1.055 41.331 42.510 -0.208 0.000 1.893 22 c HN 0.975 nan 8.230 nan 0.000 0.445 23 A N 4.542 127.265 122.820 -0.162 0.000 2.289 23 A HA 0.814 5.134 4.320 0.000 0.000 0.298 23 A C 0.282 177.715 177.584 -0.251 0.000 1.208 23 A CA 0.230 52.120 52.037 -0.245 0.000 0.845 23 A CB 0.623 19.531 19.000 -0.153 0.000 1.125 23 A HN 1.766 nan 8.150 nan 0.000 0.517 24 A N 2.335 124.895 122.820 -0.433 0.000 2.320 24 A HA 0.882 5.202 4.320 0.000 0.000 0.334 24 A C 0.226 177.596 177.584 -0.356 0.000 1.147 24 A CA 0.112 51.941 52.037 -0.346 0.000 0.820 24 A CB 0.895 19.607 19.000 -0.479 0.000 1.218 24 A HN 2.024 nan 8.150 nan 0.000 0.482 25 S N -0.688 114.894 115.700 -0.196 0.000 2.596 25 S HA 0.725 5.195 4.470 0.000 0.000 0.270 25 S C 0.390 174.983 174.600 -0.011 0.000 1.155 25 S CA 0.095 58.194 58.200 -0.168 0.000 0.827 25 S CB 1.107 64.252 63.200 -0.092 0.000 1.130 25 S HN 2.629 nan 8.310 nan 0.000 0.467 26 G N 0.057 108.849 108.800 -0.013 0.000 2.176 26 G HA2 -0.103 3.857 3.960 0.000 0.000 0.253 26 G HA3 -0.103 3.857 3.960 0.000 0.000 0.253 26 G C -0.224 174.797 174.900 0.202 0.000 0.979 26 G CA 0.581 45.740 45.100 0.098 0.000 0.641 26 G HN 1.949 nan 8.290 nan 0.000 0.530 27 F N -1.588 118.342 119.950 -0.033 0.000 2.662 27 F HA 0.757 5.284 4.527 0.000 0.000 0.312 27 F C -0.080 175.753 175.800 0.055 0.000 1.113 27 F CA -1.062 56.922 58.000 -0.027 0.000 0.951 27 F CB 0.617 39.498 39.000 -0.198 0.000 1.344 27 F HN -0.026 nan 8.300 nan 0.000 0.462 28 T N 3.694 118.377 114.554 0.215 0.000 2.840 28 T HA 0.053 4.403 4.350 0.000 0.000 0.276 28 T C 0.810 175.652 174.700 0.238 0.000 0.912 28 T CA 0.138 62.335 62.100 0.161 0.000 1.116 28 T CB -0.556 68.434 68.868 0.204 0.000 0.895 28 T HN 0.577 nan 8.240 nan 0.000 0.570 29 F N 4.582 124.387 119.950 -0.240 0.000 2.063 29 F HA -0.235 4.292 4.527 0.001 0.000 0.298 29 F C 2.431 178.301 175.800 0.117 0.000 1.109 29 F CA 1.624 59.501 58.000 -0.205 0.000 1.212 29 F CB -0.142 38.665 39.000 -0.322 0.000 0.973 29 F HN 0.551 nan 8.300 nan 0.000 0.480 30 R N -0.031 120.478 120.500 0.015 0.000 2.341 30 R HA -0.135 4.206 4.340 0.000 0.000 0.213 30 R C 1.136 177.408 176.300 -0.045 0.000 1.082 30 R CA 1.535 57.587 56.100 -0.079 0.000 1.017 30 R CB -0.904 29.395 30.300 -0.002 0.000 0.860 30 R HN 0.243 nan 8.270 nan 0.000 0.473 31 N N -0.495 118.253 118.700 0.080 0.000 2.412 31 N HA 0.028 4.768 4.740 0.000 0.000 0.184 31 N C -0.980 174.374 175.510 -0.259 0.000 1.101 31 N CA 0.547 53.574 53.050 -0.039 0.000 0.881 31 N CB 0.232 38.721 38.487 0.003 0.000 0.969 31 N HN 0.231 nan 8.380 nan 0.000 0.459 32 Y N -0.529 119.714 120.300 -0.096 0.000 2.425 32 Y HA 0.556 5.106 4.550 0.000 0.000 0.344 32 Y C 0.960 176.698 175.900 -0.271 0.000 0.969 32 Y CA -1.600 56.420 58.100 -0.134 0.000 1.052 32 Y CB 1.286 39.716 38.460 -0.051 0.000 1.215 32 Y HN -0.181 nan 8.280 nan 0.000 0.451 33 G N 3.539 112.215 108.800 -0.208 0.000 2.491 33 G HA2 0.439 4.399 3.960 0.000 0.000 0.242 33 G HA3 0.439 4.399 3.960 0.000 0.000 0.242 33 G C -0.505 173.992 174.900 -0.672 0.000 1.266 33 G CA -0.451 44.339 45.100 -0.516 0.000 0.844 33 G HN 0.371 nan 8.290 nan 0.000 0.571 34 M N 0.314 119.552 119.600 -0.604 0.000 2.572 34 M HA 0.511 4.991 4.480 0.000 0.000 0.299 34 M C -0.391 175.884 176.300 -0.041 0.000 1.205 34 M CA -0.709 54.426 55.300 -0.274 0.000 0.876 34 M CB 1.938 34.447 32.600 -0.152 0.000 1.728 34 M HN 0.435 nan 8.290 nan 0.000 0.458 35 S N 0.142 115.925 115.700 0.138 0.000 2.632 35 S HA 0.718 5.188 4.470 0.000 0.000 0.289 35 S C -1.841 172.674 174.600 -0.142 0.000 1.115 35 S CA -0.630 57.720 58.200 0.250 0.000 0.889 35 S CB 1.640 65.226 63.200 0.642 0.000 1.116 35 S HN 0.593 nan 8.310 nan 0.000 0.486 36 W N 1.187 122.517 121.300 0.049 0.000 2.520 36 W HA 0.667 5.327 4.660 0.000 0.000 0.323 36 W C -0.968 175.527 176.519 -0.040 0.000 1.062 36 W CA -0.497 56.860 57.345 0.021 0.000 1.215 36 W CB 1.191 30.714 29.460 0.104 0.000 1.340 36 W HN 0.250 nan 8.180 nan 0.000 0.516 37 V N 4.361 124.403 119.914 0.213 0.000 2.525 37 V HA 0.488 4.608 4.120 0.000 0.000 0.299 37 V C -0.247 176.019 176.094 0.285 0.000 1.034 37 V CA -1.370 61.038 62.300 0.180 0.000 0.863 37 V CB 1.404 33.224 31.823 -0.004 0.000 0.999 37 V HN 0.566 nan 8.190 nan 0.000 0.423 38 R N 3.251 123.790 120.500 0.064 0.000 2.486 38 R HA 0.743 5.084 4.340 0.000 0.000 0.286 38 R C -0.515 175.809 176.300 0.040 0.000 0.999 38 R CA -0.722 55.239 56.100 -0.231 0.000 0.993 38 R CB 1.566 31.393 30.300 -0.789 0.000 1.084 38 R HN 0.662 nan 8.270 nan 0.000 0.487 39 Q N 1.901 121.723 119.800 0.038 0.000 2.333 39 Q HA 0.206 4.546 4.340 0.000 0.000 0.268 39 Q C -0.740 175.279 176.000 0.031 0.000 1.007 39 Q CA -0.712 55.165 55.803 0.123 0.000 0.810 39 Q CB 1.831 30.741 28.738 0.288 0.000 1.264 39 Q HN 0.857 nan 8.270 nan 0.000 0.452 40 T N 0.882 115.464 114.554 0.047 0.000 2.766 40 T HA 0.242 4.592 4.350 0.000 0.000 0.295 40 T C -1.865 172.873 174.700 0.062 0.000 1.024 40 T CA -1.330 60.799 62.100 0.047 0.000 1.018 40 T CB 0.529 69.431 68.868 0.056 0.000 1.002 40 T HN 0.426 nan 8.240 nan 0.000 0.532 41 P HA -0.044 nan 4.420 nan 0.000 0.218 41 P C 0.895 178.240 177.300 0.075 0.000 1.148 41 P CA 0.933 64.081 63.100 0.080 0.000 0.822 41 P CB -0.054 31.707 31.700 0.101 0.000 0.784 42 E N -0.973 119.269 120.200 0.070 0.000 2.511 42 E HA -0.037 4.313 4.350 0.000 0.000 0.196 42 E C 0.499 177.135 176.600 0.061 0.000 1.066 42 E CA 0.292 56.730 56.400 0.063 0.000 0.871 42 E CB -0.483 29.252 29.700 0.058 0.000 0.863 42 E HN 0.014 nan 8.360 nan 0.000 0.520 43 K N -0.197 120.243 120.400 0.067 0.000 3.341 43 K HA -0.170 4.150 4.320 0.000 0.000 0.305 43 K C -0.701 175.944 176.600 0.075 0.000 1.270 43 K CA 0.391 56.721 56.287 0.072 0.000 0.897 43 K CB -0.800 31.736 32.500 0.061 0.000 1.264 43 K HN -0.006 nan 8.250 nan 0.000 0.468 44 R N 0.678 121.224 120.500 0.075 0.000 2.442 44 R HA 0.214 4.554 4.340 0.000 0.000 0.291 44 R C 0.312 176.678 176.300 0.110 0.000 1.069 44 R CA -0.232 55.918 56.100 0.083 0.000 1.022 44 R CB 0.179 30.525 30.300 0.077 0.000 0.976 44 R HN 0.187 nan 8.270 nan 0.000 0.443 45 L N 2.998 124.300 121.223 0.131 0.000 2.305 45 L HA 0.300 4.640 4.340 0.000 0.000 0.281 45 L C 0.419 177.409 176.870 0.199 0.000 1.085 45 L CA 0.109 55.062 54.840 0.189 0.000 0.813 45 L CB 0.770 42.958 42.059 0.214 0.000 1.157 45 L HN 0.405 nan 8.230 nan 0.000 0.436 46 E N 2.480 122.804 120.200 0.206 0.000 2.260 46 E HA 0.115 4.465 4.350 0.000 0.000 0.266 46 E C -1.567 175.186 176.600 0.256 0.000 0.887 46 E CA -0.708 55.818 56.400 0.209 0.000 0.777 46 E CB 1.903 31.679 29.700 0.128 0.000 1.205 46 E HN 0.432 nan 8.360 nan 0.000 0.414 47 W N 4.619 126.017 121.300 0.163 0.000 2.253 47 W HA 0.191 4.851 4.660 0.001 0.000 0.322 47 W C -0.314 176.321 176.519 0.194 0.000 1.342 47 W CA 0.106 57.557 57.345 0.176 0.000 1.218 47 W CB 0.717 30.310 29.460 0.221 0.000 1.205 47 W HN 0.349 nan 8.180 nan 0.000 0.551 48 V N 5.117 124.648 119.914 -0.638 0.000 3.359 48 V HA 0.489 4.609 4.120 0.000 0.000 0.245 48 V C 0.483 176.214 176.094 -0.605 0.000 1.247 48 V CA 0.724 62.784 62.300 -0.401 0.000 1.145 48 V CB -0.135 31.762 31.823 0.124 0.000 0.906 48 V HN 0.777 nan 8.190 nan 0.000 0.464 49 A N -0.490 121.834 122.820 -0.827 0.000 2.586 49 A HA 0.836 5.156 4.320 0.000 0.000 0.296 49 A C -1.181 176.439 177.584 0.060 0.000 1.040 49 A CA 0.234 52.010 52.037 -0.435 0.000 0.701 49 A CB 0.926 19.920 19.000 -0.009 0.000 1.277 49 A HN 0.767 nan 8.150 nan 0.000 0.413 50 A N 1.028 123.974 122.820 0.211 0.000 2.475 50 A HA 0.911 5.231 4.320 0.000 0.000 0.301 50 A C -0.991 176.688 177.584 0.158 0.000 1.059 50 A CA -0.350 51.932 52.037 0.409 0.000 0.710 50 A CB 1.176 20.599 19.000 0.706 0.000 1.288 50 A HN 1.953 nan 8.150 nan 0.000 0.408 51 I N 1.148 121.772 120.570 0.090 0.000 2.686 51 I HA 0.496 4.666 4.170 0.000 0.000 0.295 51 I C 0.371 176.461 176.117 -0.044 0.000 1.114 51 I CA -0.415 60.908 61.300 0.040 0.000 1.038 51 I CB 2.365 40.397 38.000 0.053 0.000 1.238 51 I HN 0.866 nan 8.210 nan 0.000 0.420 52 S N 4.264 119.972 115.700 0.014 0.000 2.593 52 S HA 0.269 4.739 4.470 0.000 0.000 0.269 52 S C 1.230 175.778 174.600 -0.087 0.000 1.334 52 S CA 0.024 58.219 58.200 -0.010 0.000 1.015 52 S CB 1.396 64.685 63.200 0.149 0.000 0.912 52 S HN 0.920 nan 8.310 nan 0.000 0.541 53 G N 2.075 110.804 108.800 -0.119 0.000 2.513 53 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 53 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 53 G C 1.267 176.097 174.900 -0.116 0.000 1.160 53 G CA 1.190 46.195 45.100 -0.158 0.000 0.767 53 G HN 0.935 nan 8.290 nan 0.000 0.571 54 N N -0.872 117.796 118.700 -0.054 0.000 2.515 54 N HA 0.027 4.768 4.740 0.000 0.000 0.185 54 N C 1.102 176.584 175.510 -0.048 0.000 1.109 54 N CA 1.345 54.371 53.050 -0.039 0.000 0.903 54 N CB 0.129 38.608 38.487 -0.014 0.000 0.969 54 N HN 0.287 nan 8.380 nan 0.000 0.450 55 S N -1.800 113.871 115.700 -0.049 0.000 2.372 55 S HA -0.112 4.358 4.470 0.000 0.000 0.257 55 S C 0.606 175.155 174.600 -0.084 0.000 1.282 55 S CA 0.614 58.793 58.200 -0.035 0.000 1.305 55 S CB -1.887 61.308 63.200 -0.009 0.000 1.614 55 S HN 0.364 nan 8.310 nan 0.000 0.631 56 L N -0.094 121.006 121.223 -0.205 0.000 2.341 56 L HA 0.214 4.555 4.340 0.000 0.000 0.214 56 L C 0.318 176.815 176.870 -0.622 0.000 1.115 56 L CA 0.825 55.374 54.840 -0.484 0.000 0.820 56 L CB -0.055 41.551 42.059 -0.754 0.000 0.944 56 L HN 0.412 nan 8.230 nan 0.000 0.452 57 Y N -0.478 119.842 120.300 0.032 0.000 2.376 57 Y HA 0.456 5.006 4.550 0.001 0.000 0.340 57 Y C 0.297 176.227 175.900 0.050 0.000 0.965 57 Y CA -1.082 57.045 58.100 0.044 0.000 1.078 57 Y CB 1.871 40.349 38.460 0.030 0.000 1.193 57 Y HN -0.175 nan 8.280 nan 0.000 0.452 58 T N -1.147 113.537 114.554 0.217 0.000 2.903 58 T HA 0.873 5.224 4.350 0.000 0.000 0.299 58 T C -0.680 174.081 174.700 0.102 0.000 1.093 58 T CA -0.947 61.219 62.100 0.111 0.000 1.002 58 T CB 1.764 70.699 68.868 0.112 0.000 1.127 58 T HN 0.635 nan 8.240 nan 0.000 0.488 59 S N 0.351 116.023 115.700 -0.047 0.000 2.579 59 S HA 0.812 5.283 4.470 0.000 0.000 0.272 59 S C -1.972 172.479 174.600 -0.248 0.000 1.141 59 S CA -1.000 57.246 58.200 0.077 0.000 0.843 59 S CB 1.108 64.497 63.200 0.316 0.000 1.122 59 S HN 0.820 nan 8.310 nan 0.000 0.468 60 Y N -0.142 120.306 120.300 0.248 0.000 2.534 60 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 60 Y C -2.669 173.277 175.900 0.077 0.000 1.031 60 Y CA -1.980 56.112 58.100 -0.014 0.000 1.022 60 Y CB 1.571 40.028 38.460 -0.006 0.000 1.292 60 Y HN 0.505 nan 8.280 nan 0.000 0.459 61 P HA 0.072 nan 4.420 nan 0.000 0.272 61 P C 0.023 177.393 177.300 0.115 0.000 1.230 61 P CA -0.017 63.198 63.100 0.191 0.000 0.788 61 P CB 1.162 32.936 31.700 0.123 0.000 0.949 62 D N 0.276 120.739 120.400 0.104 0.000 2.182 62 D HA -0.125 4.515 4.640 0.000 0.000 0.201 62 D C 1.716 178.009 176.300 -0.013 0.000 0.986 62 D CA 1.641 55.670 54.000 0.048 0.000 0.847 62 D CB -0.303 40.528 40.800 0.052 0.000 0.942 62 D HN 0.445 nan 8.370 nan 0.000 0.467 63 S N 0.060 115.747 115.700 -0.022 0.000 2.507 63 S HA -0.085 4.385 4.470 0.000 0.000 0.235 63 S C 1.925 176.412 174.600 -0.188 0.000 0.988 63 S CA 0.955 59.111 58.200 -0.074 0.000 0.944 63 S CB -0.122 63.052 63.200 -0.044 0.000 0.762 63 S HN 0.265 nan 8.310 nan 0.000 0.526 64 V N -3.419 116.352 119.914 -0.239 0.000 3.502 64 V HA 0.414 4.535 4.120 0.000 0.000 0.288 64 V C 0.309 176.190 176.094 -0.356 0.000 1.461 64 V CA -0.638 61.367 62.300 -0.491 0.000 1.029 64 V CB -0.522 30.821 31.823 -0.800 0.000 0.843 64 V HN 0.140 nan 8.190 nan 0.000 0.438 65 K N 1.761 122.036 120.400 -0.207 0.000 2.511 65 K HA 0.304 4.624 4.320 0.000 0.000 0.280 65 K C 1.355 177.822 176.600 -0.221 0.000 1.008 65 K CA 1.308 57.453 56.287 -0.236 0.000 1.050 65 K CB 0.220 32.666 32.500 -0.090 0.000 0.889 65 K HN 0.861 nan 8.250 nan 0.000 0.484 66 G N 3.156 111.798 108.800 -0.263 0.000 2.179 66 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 66 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 66 G C 0.765 175.601 174.900 -0.106 0.000 0.977 66 G CA 0.593 45.600 45.100 -0.155 0.000 0.641 66 G HN 0.726 nan 8.290 nan 0.000 0.533 67 R N -1.609 118.824 120.500 -0.112 0.000 2.276 67 R HA 0.378 4.718 4.340 0.000 0.000 0.195 67 R C 0.189 176.653 176.300 0.274 0.000 0.908 67 R CA 0.252 56.367 56.100 0.025 0.000 1.083 67 R CB 0.418 30.685 30.300 -0.056 0.000 1.182 67 R HN 0.253 nan 8.270 nan 0.000 0.608 68 F N 1.192 121.052 119.950 -0.150 0.000 2.492 68 F HA 0.464 4.991 4.527 0.001 0.000 0.327 68 F C 0.068 175.798 175.800 -0.117 0.000 1.079 68 F CA -1.207 56.733 58.000 -0.101 0.000 0.967 68 F CB 2.050 41.042 39.000 -0.013 0.000 1.169 68 F HN -0.284 nan 8.300 nan 0.000 0.472 69 T N 4.094 118.754 114.554 0.176 0.000 2.937 69 T HA 0.454 4.805 4.350 0.000 0.000 0.297 69 T C -0.600 174.266 174.700 0.276 0.000 0.991 69 T CA -0.375 61.857 62.100 0.220 0.000 0.990 69 T CB 1.536 70.462 68.868 0.098 0.000 0.991 69 T HN 0.493 nan 8.240 nan 0.000 0.440 70 I N 3.677 124.506 120.570 0.431 0.000 2.440 70 I HA 0.670 4.840 4.170 0.000 0.000 0.294 70 I C 0.022 176.316 176.117 0.296 0.000 0.995 70 I CA 0.196 61.704 61.300 0.347 0.000 1.306 70 I CB 0.703 38.893 38.000 0.317 0.000 1.407 70 I HN 0.823 nan 8.210 nan 0.000 0.501 71 S N 6.455 122.348 115.700 0.322 0.000 2.656 71 S HA 0.794 5.264 4.470 0.000 0.000 0.273 71 S C -1.022 173.782 174.600 0.341 0.000 1.168 71 S CA -1.100 57.276 58.200 0.293 0.000 0.817 71 S CB 2.030 65.395 63.200 0.274 0.000 1.146 71 S HN 0.855 nan 8.310 nan 0.000 0.475 72 R N -0.443 120.238 120.500 0.300 0.000 2.668 72 R HA 0.711 5.051 4.340 0.000 0.000 0.272 72 R C -2.301 174.179 176.300 0.301 0.000 1.019 72 R CA -0.693 55.575 56.100 0.279 0.000 0.894 72 R CB 1.345 31.779 30.300 0.223 0.000 1.228 72 R HN 0.525 nan 8.270 nan 0.000 0.460 73 D N 1.444 122.021 120.400 0.295 0.000 2.462 73 D HA 0.223 4.863 4.640 0.000 0.000 0.249 73 D C -0.291 176.133 176.300 0.208 0.000 1.117 73 D CA -0.480 53.671 54.000 0.253 0.000 0.900 73 D CB 0.942 41.929 40.800 0.312 0.000 1.039 73 D HN 0.547 nan 8.370 nan 0.000 0.516 74 N N 2.174 121.008 118.700 0.225 0.000 2.166 74 N HA -0.146 4.594 4.740 0.000 0.000 0.186 74 N C 1.639 177.239 175.510 0.151 0.000 1.019 74 N CA 1.132 54.344 53.050 0.270 0.000 0.856 74 N CB -0.028 38.555 38.487 0.160 0.000 0.993 74 N HN 0.534 nan 8.380 nan 0.000 0.426 75 A N 0.612 123.486 122.820 0.091 0.000 2.024 75 A HA -0.106 4.215 4.320 0.000 0.000 0.220 75 A C 1.989 179.580 177.584 0.013 0.000 1.164 75 A CA 1.386 53.451 52.037 0.046 0.000 0.643 75 A CB -0.183 18.842 19.000 0.042 0.000 0.806 75 A HN 0.229 nan 8.150 nan 0.000 0.451 76 K N -1.677 118.728 120.400 0.008 0.000 2.358 76 K HA 0.097 4.418 4.320 0.000 0.000 0.200 76 K C -0.221 176.266 176.600 -0.188 0.000 1.030 76 K CA 0.091 56.349 56.287 -0.049 0.000 1.097 76 K CB 0.349 32.857 32.500 0.014 0.000 0.862 76 K HN 0.385 nan 8.250 nan 0.000 0.534 77 N N 1.743 120.275 118.700 -0.279 0.000 2.735 77 N HA -0.187 4.554 4.740 0.000 0.000 0.248 77 N C -1.477 173.407 175.510 -1.043 0.000 1.083 77 N CA 0.684 53.266 53.050 -0.780 0.000 0.703 77 N CB -1.094 37.036 38.487 -0.596 0.000 1.005 77 N HN 0.226 nan 8.380 nan 0.000 0.550 78 N N 0.271 118.556 118.700 -0.692 0.000 2.342 78 N HA 0.481 5.222 4.740 0.000 0.000 0.293 78 N C -0.734 174.449 175.510 -0.546 0.000 1.026 78 N CA -0.523 52.141 53.050 -0.644 0.000 0.857 78 N CB 1.727 39.860 38.487 -0.590 0.000 1.256 78 N HN 0.167 nan 8.380 nan 0.000 0.484 79 L N 2.841 123.816 121.223 -0.414 0.000 2.322 79 L HA 0.552 4.892 4.340 0.000 0.000 0.279 79 L C -1.418 175.346 176.870 -0.178 0.000 1.036 79 L CA -0.357 54.409 54.840 -0.123 0.000 0.807 79 L CB 0.598 42.690 42.059 0.054 0.000 1.226 79 L HN 0.393 nan 8.230 nan 0.000 0.433 80 Y N 4.338 124.890 120.300 0.419 0.000 2.536 80 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 80 Y C -0.908 175.154 175.900 0.271 0.000 1.000 80 Y CA -0.965 57.331 58.100 0.326 0.000 1.051 80 Y CB 1.846 40.389 38.460 0.139 0.000 1.259 80 Y HN 0.449 nan 8.280 nan 0.000 0.468 81 L N 2.661 123.866 121.223 -0.030 0.000 2.415 81 L HA 0.482 4.822 4.340 0.000 0.000 0.268 81 L C -0.992 175.643 176.870 -0.391 0.000 0.984 81 L CA -0.618 53.952 54.840 -0.451 0.000 0.853 81 L CB 1.584 42.810 42.059 -1.389 0.000 1.215 81 L HN 0.712 nan 8.230 nan 0.000 0.419 82 Q N 4.769 124.435 119.800 -0.223 0.000 2.322 82 Q HA 0.635 4.975 4.340 0.000 0.000 0.256 82 Q C -1.348 174.471 176.000 -0.302 0.000 0.960 82 Q CA 0.158 55.829 55.803 -0.219 0.000 0.934 82 Q CB 1.043 29.719 28.738 -0.104 0.000 1.200 82 Q HN 0.687 nan 8.270 nan 0.000 0.435 83 M N 2.811 122.169 119.600 -0.403 0.000 2.294 83 M HA 0.508 4.988 4.480 0.000 0.000 0.335 83 M C -0.731 175.468 176.300 -0.167 0.000 1.079 83 M CA -0.529 54.486 55.300 -0.475 0.000 0.982 83 M CB 2.163 34.273 32.600 -0.816 0.000 1.651 83 M HN 0.792 nan 8.290 nan 0.000 0.437 84 S N 0.732 116.439 115.700 0.011 0.000 2.661 84 S HA 0.695 5.165 4.470 0.000 0.000 0.285 84 S C -0.015 174.629 174.600 0.073 0.000 1.138 84 S CA -0.230 57.982 58.200 0.019 0.000 0.855 84 S CB 1.650 64.850 63.200 0.000 0.000 1.136 84 S HN 1.207 nan 8.310 nan 0.000 0.484 85 S N 0.057 115.778 115.700 0.035 0.000 3.336 85 S HA -0.182 4.288 4.470 0.000 0.000 0.362 85 S C -0.132 174.506 174.600 0.064 0.000 0.941 85 S CA 0.332 58.553 58.200 0.035 0.000 1.297 85 S CB -2.363 60.850 63.200 0.021 0.000 0.915 85 S HN 0.870 nan 8.310 nan 0.000 0.527 86 L N 1.714 122.977 121.223 0.067 0.000 2.397 86 L HA 0.566 4.907 4.340 0.000 0.000 0.271 86 L C 1.165 178.080 176.870 0.074 0.000 1.148 86 L CA -0.364 54.534 54.840 0.097 0.000 0.825 86 L CB 0.540 42.639 42.059 0.068 0.000 1.117 86 L HN 0.429 nan 8.230 nan 0.000 0.456 87 R N 0.078 120.630 120.500 0.087 0.000 2.919 87 R HA 0.281 4.621 4.340 0.000 0.000 0.260 87 R C 0.976 177.330 176.300 0.089 0.000 1.067 87 R CA -0.251 55.891 56.100 0.069 0.000 1.003 87 R CB 1.739 32.067 30.300 0.047 0.000 1.192 87 R HN 0.698 nan 8.270 nan 0.000 0.488 88 S N -0.162 115.585 115.700 0.078 0.000 2.440 88 S HA -0.188 4.282 4.470 0.000 0.000 0.238 88 S C 1.214 175.875 174.600 0.101 0.000 1.010 88 S CA 1.581 59.837 58.200 0.094 0.000 0.972 88 S CB -0.271 62.975 63.200 0.077 0.000 0.774 88 S HN 0.725 nan 8.310 nan 0.000 0.501 89 E N 1.436 121.688 120.200 0.086 0.000 2.265 89 E HA -0.202 4.149 4.350 0.000 0.000 0.196 89 E C 0.639 177.311 176.600 0.120 0.000 0.996 89 E CA 1.329 57.779 56.400 0.084 0.000 0.832 89 E CB -0.410 29.323 29.700 0.056 0.000 0.756 89 E HN 0.520 nan 8.360 nan 0.000 0.491 90 D N 1.103 121.603 120.400 0.167 0.000 2.340 90 D HA 0.006 4.646 4.640 0.000 0.000 0.220 90 D C -0.034 176.454 176.300 0.313 0.000 1.039 90 D CA 0.381 54.552 54.000 0.286 0.000 0.866 90 D CB 0.202 41.215 40.800 0.356 0.000 0.913 90 D HN 0.047 nan 8.370 nan 0.000 0.523 91 T N 1.584 116.264 114.554 0.210 0.000 2.829 91 T HA 0.421 4.771 4.350 0.000 0.000 0.293 91 T C 0.215 175.017 174.700 0.170 0.000 0.970 91 T CA 0.079 62.295 62.100 0.194 0.000 1.168 91 T CB 0.747 69.709 68.868 0.157 0.000 0.911 91 T HN 0.160 nan 8.240 nan 0.000 0.535 92 A N 3.346 126.283 122.820 0.195 0.000 2.522 92 A HA 0.579 4.899 4.320 0.000 0.000 0.291 92 A C -1.735 175.895 177.584 0.077 0.000 1.039 92 A CA -0.928 51.142 52.037 0.055 0.000 0.643 92 A CB 0.674 19.567 19.000 -0.178 0.000 1.310 92 A HN 0.669 nan 8.150 nan 0.000 0.436 93 L N 1.104 122.289 121.223 -0.065 0.000 2.281 93 L HA 0.641 4.981 4.340 0.000 0.000 0.285 93 L C -1.449 175.253 176.870 -0.280 0.000 1.074 93 L CA 0.050 54.802 54.840 -0.146 0.000 0.817 93 L CB -0.046 41.855 42.059 -0.264 0.000 1.168 93 L HN 0.509 nan 8.230 nan 0.000 0.434 94 Y N 5.620 125.809 120.300 -0.184 0.000 2.367 94 Y HA 0.424 4.974 4.550 0.000 0.000 0.342 94 Y C -0.450 175.493 175.900 0.072 0.000 0.979 94 Y CA -0.068 58.036 58.100 0.005 0.000 1.161 94 Y CB 0.598 39.070 38.460 0.021 0.000 1.155 94 Y HN 0.414 nan 8.280 nan 0.000 0.503 95 F N 1.986 122.175 119.950 0.399 0.000 2.404 95 F HA 0.385 4.912 4.527 0.000 0.000 0.339 95 F C 0.322 176.168 175.800 0.077 0.000 1.105 95 F CA -0.940 57.224 58.000 0.273 0.000 1.087 95 F CB 0.843 40.033 39.000 0.317 0.000 1.143 95 F HN 0.373 nan 8.300 nan 0.000 0.491 96 c N 3.617 122.194 118.600 -0.038 0.000 2.369 96 c HA 0.881 5.451 4.570 0.000 0.000 0.358 96 c C -0.056 173.801 174.090 -0.388 0.000 1.274 96 c CA -0.246 55.731 56.329 -0.587 0.000 1.935 96 c CB -1.322 40.834 42.510 -0.590 0.000 2.431 96 c HN 0.890 nan 8.230 nan 0.000 0.545 97 A N 6.450 128.954 122.820 -0.527 0.000 2.515 97 A HA 0.797 5.118 4.320 0.000 0.000 0.298 97 A C -0.834 176.619 177.584 -0.219 0.000 1.059 97 A CA -0.620 51.056 52.037 -0.601 0.000 0.698 97 A CB 1.160 19.298 19.000 -1.437 0.000 1.289 97 A HN 0.911 nan 8.150 nan 0.000 0.404 98 R N 1.589 122.025 120.500 -0.105 0.000 2.407 98 R HA 0.378 4.718 4.340 0.000 0.000 0.303 98 R C -0.893 175.543 176.300 0.226 0.000 0.981 98 R CA -0.380 55.734 56.100 0.023 0.000 0.905 98 R CB 0.533 30.704 30.300 -0.214 0.000 1.099 98 R HN 0.987 nan 8.270 nan 0.000 0.459 99 H N 1.591 120.671 119.070 0.016 0.000 2.582 99 H HA 0.016 4.572 4.556 0.000 0.000 0.345 99 H C -0.082 175.155 175.328 -0.151 0.000 1.104 99 H CA -0.703 55.272 56.048 -0.122 0.000 1.390 99 H CB 1.254 30.924 29.762 -0.153 0.000 1.461 99 H HN 0.537 nan 8.280 nan 0.000 0.551 110 F N 1.636 121.551 119.950 -0.059 0.000 2.060 110 F HA -0.133 4.394 4.527 0.001 0.000 0.290 110 F C 0.865 176.760 175.800 0.159 0.000 1.068 110 F CA 0.537 58.490 58.000 -0.078 0.000 1.020 110 F CB -1.154 37.667 39.000 -0.299 0.000 1.490 110 F HN 0.543 nan 8.300 nan 0.000 0.753 111 D N -0.187 120.351 120.400 0.231 0.000 2.417 111 D HA 0.317 4.957 4.640 0.000 0.000 0.207 111 D C 0.226 176.646 176.300 0.201 0.000 1.075 111 D CA 0.412 54.553 54.000 0.235 0.000 0.851 111 D CB 0.433 41.318 40.800 0.141 0.000 0.976 111 D HN 0.240 nan 8.370 nan 0.000 0.505 112 V N 0.779 120.768 119.914 0.125 0.000 2.577 112 V HA 0.436 4.556 4.120 0.000 0.000 0.303 112 V C -1.434 174.711 176.094 0.084 0.000 1.042 112 V CA -0.899 61.463 62.300 0.102 0.000 0.872 112 V CB 1.817 33.587 31.823 -0.088 0.000 0.998 112 V HN 0.005 nan 8.190 nan 0.000 0.423 113 W N 1.981 123.258 121.300 -0.040 0.000 2.761 113 W HA 0.773 5.433 4.660 0.000 0.000 0.340 113 W C 0.708 177.234 176.519 0.012 0.000 1.072 113 W CA -0.498 56.813 57.345 -0.056 0.000 1.215 113 W CB 1.699 31.055 29.460 -0.173 0.000 1.420 113 W HN 0.787 nan 8.180 nan 0.000 0.519 114 G N 0.399 109.366 108.800 0.279 0.000 2.588 114 G HA2 0.434 4.394 3.960 0.000 0.000 0.278 114 G HA3 0.434 4.394 3.960 0.000 0.000 0.278 114 G C 0.582 175.721 174.900 0.399 0.000 1.307 114 G CA -0.046 45.210 45.100 0.260 0.000 1.016 114 G HN 0.688 nan 8.290 nan 0.000 0.503 115 A N -1.550 121.444 122.820 0.290 0.000 2.123 115 A HA 0.548 4.869 4.320 0.000 0.000 0.214 115 A C 1.445 179.190 177.584 0.268 0.000 1.152 115 A CA 1.431 53.643 52.037 0.292 0.000 0.728 115 A CB -0.831 18.263 19.000 0.156 0.000 0.814 115 A HN 2.543 nan 8.150 nan 0.000 0.464 116 G N -2.302 106.608 108.800 0.184 0.000 2.690 116 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 116 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 116 G C -0.352 174.536 174.900 -0.021 0.000 1.277 116 G CA -0.159 44.877 45.100 -0.107 0.000 0.799 116 G HN 1.051 nan 8.290 nan 0.000 0.613 117 T N 0.167 114.724 114.554 0.005 0.000 2.916 117 T HA 0.709 5.059 4.350 0.000 0.000 0.298 117 T C 0.250 174.961 174.700 0.018 0.000 1.031 117 T CA 0.441 62.553 62.100 0.021 0.000 0.993 117 T CB 1.314 70.214 68.868 0.053 0.000 1.045 117 T HN 1.024 nan 8.240 nan 0.000 0.454 118 T N 3.799 118.350 114.554 -0.006 0.000 2.817 118 T HA 0.529 4.879 4.350 0.000 0.000 0.293 118 T C -0.260 174.443 174.700 0.005 0.000 0.964 118 T CA -0.432 61.676 62.100 0.013 0.000 1.085 118 T CB 0.829 69.686 68.868 -0.018 0.000 0.921 118 T HN 0.458 nan 8.240 nan 0.000 0.502 119 V N 3.383 123.336 119.914 0.065 0.000 2.495 119 V HA 0.681 4.801 4.120 0.000 0.000 0.298 119 V C 0.343 176.476 176.094 0.066 0.000 1.031 119 V CA -0.796 61.501 62.300 -0.004 0.000 0.871 119 V CB 1.818 33.555 31.823 -0.142 0.000 0.988 119 V HN 0.999 nan 8.190 nan 0.000 0.432 120 T N 3.206 117.780 114.554 0.033 0.000 2.840 120 T HA 0.746 5.096 4.350 0.000 0.000 0.287 120 T C -0.548 174.209 174.700 0.095 0.000 0.991 120 T CA -0.202 61.944 62.100 0.078 0.000 0.964 120 T CB 1.228 70.126 68.868 0.050 0.000 0.954 120 T HN 1.043 nan 8.240 nan 0.000 0.438 121 A N 3.753 126.646 122.820 0.122 0.000 2.258 121 A HA 0.791 5.112 4.320 0.000 0.000 0.316 121 A C 0.058 177.728 177.584 0.142 0.000 1.279 121 A CA -0.651 51.453 52.037 0.111 0.000 0.876 121 A CB 0.815 19.870 19.000 0.093 0.000 1.170 121 A HN 1.022 nan 8.150 nan 0.000 0.520 122 S N 0.759 116.550 115.700 0.152 0.000 2.543 122 S HA 0.435 4.906 4.470 0.000 0.000 0.274 122 S C 0.679 175.332 174.600 0.088 0.000 1.149 122 S CA 0.191 58.482 58.200 0.151 0.000 0.866 122 S CB 1.150 64.551 63.200 0.335 0.000 1.111 122 S HN 1.448 nan 8.310 nan 0.000 0.457 123 S N 2.186 117.892 115.700 0.009 0.000 2.548 123 S HA 0.422 4.892 4.470 0.000 0.000 0.215 123 S C 0.860 175.413 174.600 -0.078 0.000 0.976 123 S CA 0.265 58.454 58.200 -0.018 0.000 0.908 123 S CB -0.139 63.045 63.200 -0.028 0.000 0.781 123 S HN 1.130 nan 8.310 nan 0.000 0.519 124 A N 2.492 125.190 122.820 -0.204 0.000 2.462 124 A HA 0.434 4.754 4.320 0.000 0.000 0.243 124 A C 0.363 177.794 177.584 -0.254 0.000 1.076 124 A CA -0.250 51.524 52.037 -0.437 0.000 0.773 124 A CB 0.243 18.603 19.000 -1.067 0.000 1.010 124 A HN 0.202 nan 8.150 nan 0.000 0.493 125 K N 1.647 121.959 120.400 -0.146 0.000 2.218 125 K HA 0.253 4.573 4.320 0.000 0.000 0.276 125 K C 0.137 176.870 176.600 0.221 0.000 1.022 125 K CA 0.000 56.317 56.287 0.049 0.000 0.946 125 K CB 0.862 33.375 32.500 0.022 0.000 1.000 125 K HN 0.731 nan 8.250 nan 0.000 0.468 126 T N 2.807 117.529 114.554 0.280 0.000 2.871 126 T HA 0.074 4.424 4.350 0.000 0.000 0.296 126 T C -0.048 174.808 174.700 0.260 0.000 0.998 126 T CA 0.527 62.819 62.100 0.321 0.000 1.162 126 T CB 0.017 69.007 68.868 0.203 0.000 0.947 126 T HN 0.373 nan 8.240 nan 0.000 0.536 127 T N 6.444 121.195 114.554 0.328 0.000 2.991 127 T HA 0.426 4.777 4.350 0.000 0.000 0.303 127 T C -2.669 172.165 174.700 0.224 0.000 1.015 127 T CA -1.256 60.981 62.100 0.228 0.000 1.007 127 T CB 2.028 71.001 68.868 0.175 0.000 1.034 127 T HN 0.283 nan 8.240 nan 0.000 0.446 128 P HA 0.294 nan 4.420 nan 0.000 0.272 128 P C -2.728 174.577 177.300 0.009 0.000 1.223 128 P CA -1.552 61.613 63.100 0.109 0.000 0.784 128 P CB -0.182 31.576 31.700 0.098 0.000 0.923 129 P HA 0.146 nan 4.420 nan 0.000 0.281 129 P C -0.558 176.686 177.300 -0.094 0.000 1.249 129 P CA -0.259 62.818 63.100 -0.038 0.000 0.810 129 P CB 0.651 32.262 31.700 -0.148 0.000 1.008 130 S N 0.727 116.348 115.700 -0.131 0.000 2.489 130 S HA 0.299 4.769 4.470 0.000 0.000 0.277 130 S C 0.125 174.379 174.600 -0.577 0.000 1.230 130 S CA -0.547 57.436 58.200 -0.362 0.000 1.053 130 S CB 0.381 63.346 63.200 -0.390 0.000 0.955 130 S HN 0.201 nan 8.310 nan 0.000 0.488 131 V N 4.945 124.529 119.914 -0.549 0.000 2.347 131 V HA 0.375 4.496 4.120 0.000 0.000 0.280 131 V C -1.219 174.622 176.094 -0.422 0.000 1.021 131 V CA -0.621 61.433 62.300 -0.409 0.000 0.847 131 V CB 0.128 31.820 31.823 -0.219 0.000 0.990 131 V HN 0.750 nan 8.190 nan 0.000 0.444 132 Y N 6.351 126.667 120.300 0.026 0.000 2.364 132 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 132 Y C -2.158 173.772 175.900 0.049 0.000 0.975 132 Y CA -3.352 54.770 58.100 0.037 0.000 1.089 132 Y CB 1.755 40.240 38.460 0.041 0.000 1.192 132 Y HN 0.419 nan 8.280 nan 0.000 0.454 133 P HA 0.167 nan 4.420 nan 0.000 0.279 133 P C -0.997 176.401 177.300 0.164 0.000 1.239 133 P CA -0.285 62.919 63.100 0.173 0.000 0.789 133 P CB 1.432 33.229 31.700 0.162 0.000 0.933 134 L N 2.759 124.073 121.223 0.151 0.000 2.337 134 L HA 0.525 4.865 4.340 0.000 0.000 0.269 134 L C 0.439 177.338 176.870 0.049 0.000 1.018 134 L CA -0.829 54.071 54.840 0.101 0.000 0.876 134 L CB 0.224 42.342 42.059 0.099 0.000 1.236 134 L HN 0.415 nan 8.230 nan 0.000 0.436 135 A N 4.681 127.540 122.820 0.065 0.000 2.312 135 A HA 0.898 5.218 4.320 0.000 0.000 0.328 135 A C -2.344 175.269 177.584 0.047 0.000 1.158 135 A CA -1.438 50.629 52.037 0.051 0.000 0.821 135 A CB 0.270 19.409 19.000 0.231 0.000 1.170 135 A HN 0.490 nan 8.150 nan 0.000 0.490 136 P HA 0.134 nan 4.420 nan 0.000 0.262 136 P C 0.643 177.991 177.300 0.080 0.000 1.182 136 P CA 0.713 63.840 63.100 0.043 0.000 0.761 136 P CB 0.321 32.067 31.700 0.076 0.000 0.795 137 G N 2.646 111.476 108.800 0.050 0.000 2.187 137 G HA2 -0.033 3.927 3.960 0.000 0.000 0.239 137 G HA3 -0.033 3.927 3.960 0.000 0.000 0.239 137 G C 1.379 176.314 174.900 0.059 0.000 1.200 137 G CA 0.349 45.477 45.100 0.047 0.000 0.888 137 G HN 0.600 nan 8.290 nan 0.000 0.482 138 S N 1.870 117.604 115.700 0.057 0.000 2.448 138 S HA -0.130 4.340 4.470 0.000 0.000 0.247 138 S C 1.516 176.150 174.600 0.057 0.000 1.033 138 S CA 1.207 59.444 58.200 0.061 0.000 1.003 138 S CB -0.319 62.907 63.200 0.044 0.000 0.786 138 S HN 1.655 nan 8.310 nan 0.000 0.495 139 A N 1.567 124.416 122.820 0.048 0.000 2.491 139 A HA 0.639 4.959 4.320 0.000 0.000 0.261 139 A C 0.589 178.206 177.584 0.055 0.000 1.101 139 A CA 0.064 52.127 52.037 0.042 0.000 0.772 139 A CB -0.326 18.693 19.000 0.031 0.000 1.043 139 A HN 1.054 nan 8.150 nan 0.000 0.501 140 A N 3.726 126.577 122.820 0.052 0.000 2.444 140 A HA 0.508 4.828 4.320 0.000 0.000 0.287 140 A C 0.206 177.823 177.584 0.054 0.000 1.195 140 A CA -0.140 51.934 52.037 0.062 0.000 0.858 140 A CB -0.448 18.579 19.000 0.046 0.000 1.117 140 A HN 1.016 nan 8.150 nan 0.000 0.521 141 Q N 1.347 121.187 119.800 0.066 0.000 2.345 141 Q HA 0.809 5.149 4.340 0.000 0.000 0.275 141 Q C -0.265 175.769 176.000 0.056 0.000 1.063 141 Q CA -0.303 55.530 55.803 0.050 0.000 0.819 141 Q CB 1.862 30.622 28.738 0.037 0.000 1.356 141 Q HN 0.264 nan 8.270 nan 0.000 0.418 142 T N -0.659 113.921 114.554 0.044 0.000 3.878 142 T HA 0.077 4.428 4.350 0.000 0.000 0.313 142 T C 0.072 174.789 174.700 0.029 0.000 0.917 142 T CA 0.492 62.612 62.100 0.033 0.000 1.190 142 T CB -0.178 68.705 68.868 0.025 0.000 1.068 142 T HN 0.798 nan 8.240 nan 0.000 0.494 143 N N 1.739 120.453 118.700 0.024 0.000 2.385 143 N HA 0.130 4.871 4.740 0.000 0.000 0.291 143 N C 1.546 177.069 175.510 0.021 0.000 1.298 143 N CA 0.667 53.728 53.050 0.019 0.000 0.955 143 N CB -0.280 38.215 38.487 0.013 0.000 1.096 143 N HN 0.308 nan 8.380 nan 0.000 0.543 144 S N -1.485 114.225 115.700 0.016 0.000 2.419 144 S HA 0.002 4.472 4.470 0.000 0.000 0.233 144 S C 0.884 175.494 174.600 0.015 0.000 1.016 144 S CA 0.623 58.832 58.200 0.015 0.000 0.974 144 S CB -0.213 62.993 63.200 0.009 0.000 0.786 144 S HN 0.506 nan 8.310 nan 0.000 0.492 145 M N 1.432 121.037 119.600 0.009 0.000 2.465 145 M HA 0.564 5.044 4.480 0.000 0.000 0.316 145 M C -1.283 175.011 176.300 -0.010 0.000 1.121 145 M CA -0.569 54.729 55.300 -0.005 0.000 0.934 145 M CB 2.048 34.639 32.600 -0.016 0.000 1.692 145 M HN 0.042 nan 8.290 nan 0.000 0.444 146 V N 2.652 122.547 119.914 -0.032 0.000 2.487 146 V HA 0.532 4.652 4.120 0.000 0.000 0.298 146 V C -0.534 175.463 176.094 -0.162 0.000 1.028 146 V CA -0.099 62.160 62.300 -0.068 0.000 0.860 146 V CB 2.156 33.967 31.823 -0.021 0.000 0.991 146 V HN 0.943 nan 8.190 nan 0.000 0.427 147 T N 8.492 122.953 114.554 -0.156 0.000 2.767 147 T HA 0.598 4.949 4.350 0.000 0.000 0.288 147 T C -0.217 174.327 174.700 -0.259 0.000 0.963 147 T CA -0.075 61.914 62.100 -0.185 0.000 1.019 147 T CB 0.639 69.452 68.868 -0.092 0.000 0.923 147 T HN 0.505 nan 8.240 nan 0.000 0.468 148 L N 1.787 122.801 121.223 -0.348 0.000 2.271 148 L HA 0.972 5.312 4.340 0.000 0.000 0.265 148 L C 0.638 177.407 176.870 -0.168 0.000 1.013 148 L CA -1.117 53.517 54.840 -0.343 0.000 0.820 148 L CB 1.967 43.701 42.059 -0.542 0.000 1.352 148 L HN 0.774 nan 8.230 nan 0.000 0.443 149 G N -0.851 107.979 108.800 0.050 0.000 2.660 149 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 149 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 149 G C -2.232 172.917 174.900 0.414 0.000 1.432 149 G CA -0.298 44.969 45.100 0.278 0.000 0.807 149 G HN 0.573 nan 8.290 nan 0.000 0.485 150 c N -0.053 118.784 118.600 0.395 0.000 2.547 150 c HA 0.705 5.275 4.570 0.000 0.000 0.313 150 c C -0.585 173.605 174.090 0.167 0.000 1.191 150 c CA -0.609 55.835 56.329 0.191 0.000 1.474 150 c CB 0.909 43.401 42.510 -0.030 0.000 2.081 150 c HN 0.800 nan 8.230 nan 0.000 0.476 151 L N 4.582 125.898 121.223 0.156 0.000 2.287 151 L HA 0.768 5.108 4.340 0.000 0.000 0.287 151 L C -0.757 176.182 176.870 0.115 0.000 1.022 151 L CA 0.118 55.062 54.840 0.174 0.000 0.814 151 L CB 1.294 43.498 42.059 0.242 0.000 1.217 151 L HN 0.496 nan 8.230 nan 0.000 0.420 152 V N 5.669 125.653 119.914 0.117 0.000 2.326 152 V HA 0.492 4.612 4.120 0.000 0.000 0.281 152 V C -0.164 176.057 176.094 0.210 0.000 1.015 152 V CA -0.645 61.701 62.300 0.077 0.000 0.823 152 V CB 1.059 32.894 31.823 0.021 0.000 1.009 152 V HN 0.762 nan 8.190 nan 0.000 0.436 153 K N 3.022 123.510 120.400 0.147 0.000 2.378 153 K HA 0.645 4.965 4.320 0.000 0.000 0.252 153 K C 0.637 177.327 176.600 0.150 0.000 0.931 153 K CA 0.111 56.503 56.287 0.175 0.000 0.794 153 K CB 1.771 34.403 32.500 0.219 0.000 1.181 153 K HN 0.900 nan 8.250 nan 0.000 0.425 154 G N 3.167 112.020 108.800 0.088 0.000 2.225 154 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 154 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 154 G C -0.663 174.286 174.900 0.083 0.000 1.060 154 G CA 0.861 45.987 45.100 0.044 0.000 0.833 154 G HN 0.635 nan 8.290 nan 0.000 0.498 155 Y N -2.021 118.300 120.300 0.035 0.000 2.488 155 Y HA 0.879 5.429 4.550 0.000 0.000 0.325 155 Y C -0.294 175.754 175.900 0.247 0.000 1.204 155 Y CA -2.778 55.301 58.100 -0.035 0.000 1.229 155 Y CB 1.409 39.634 38.460 -0.392 0.000 1.274 155 Y HN 0.450 nan 8.280 nan 0.000 0.493 156 F N 2.869 122.963 119.950 0.239 0.000 2.669 156 F HA 0.535 5.062 4.527 0.000 0.000 0.315 156 F C -2.966 173.081 175.800 0.411 0.000 1.109 156 F CA -2.106 56.094 58.000 0.333 0.000 1.028 156 F CB 2.089 41.193 39.000 0.172 0.000 1.287 156 F HN 0.448 nan 8.300 nan 0.000 0.452 157 P HA 0.196 nan 4.420 nan 0.000 0.293 157 P C -0.886 176.362 177.300 -0.086 0.000 1.304 157 P CA -0.187 62.437 63.100 -0.794 0.000 0.767 157 P CB 0.924 32.190 31.700 -0.724 0.000 1.247 158 E N 0.080 120.090 120.200 -0.316 0.000 2.392 158 E HA 0.224 4.574 4.350 0.000 0.000 0.259 158 E C -1.760 174.772 176.600 -0.113 0.000 1.108 158 E CA -0.909 55.363 56.400 -0.212 0.000 0.916 158 E CB -0.307 29.120 29.700 -0.453 0.000 0.989 158 E HN 0.431 nan 8.360 nan 0.000 0.432 159 P HA 0.333 nan 4.420 nan 0.000 0.288 159 P C -0.790 176.492 177.300 -0.030 0.000 1.297 159 P CA -0.632 62.439 63.100 -0.048 0.000 0.864 159 P CB 1.124 32.785 31.700 -0.066 0.000 1.237 160 V N -0.416 119.419 119.914 -0.131 0.000 2.881 160 V HA 0.496 4.616 4.120 0.000 0.000 0.316 160 V C -0.130 175.877 176.094 -0.145 0.000 1.070 160 V CA -0.266 61.892 62.300 -0.237 0.000 0.976 160 V CB 2.113 33.562 31.823 -0.623 0.000 1.038 160 V HN 0.615 nan 8.190 nan 0.000 0.446 161 T N 2.991 117.462 114.554 -0.138 0.000 2.792 161 T HA 0.605 4.956 4.350 0.000 0.000 0.280 161 T C -0.880 173.739 174.700 -0.134 0.000 0.990 161 T CA -0.268 61.767 62.100 -0.108 0.000 0.960 161 T CB 1.396 70.211 68.868 -0.089 0.000 0.939 161 T HN 0.364 nan 8.240 nan 0.000 0.439 162 V N 4.360 124.201 119.914 -0.122 0.000 2.487 162 V HA 0.686 4.806 4.120 0.000 0.000 0.298 162 V C 0.340 176.330 176.094 -0.174 0.000 1.028 162 V CA -0.805 61.385 62.300 -0.182 0.000 0.860 162 V CB 1.743 33.468 31.823 -0.163 0.000 0.991 162 V HN 1.097 nan 8.190 nan 0.000 0.427 163 T N 0.201 114.603 114.554 -0.253 0.000 2.926 163 T HA 0.742 5.092 4.350 0.000 0.000 0.289 163 T C -1.271 173.207 174.700 -0.369 0.000 1.054 163 T CA -0.768 61.226 62.100 -0.176 0.000 1.015 163 T CB 1.890 70.711 68.868 -0.077 0.000 1.167 163 T HN 0.446 nan 8.240 nan 0.000 0.526 164 W N 0.605 121.892 121.300 -0.022 0.000 2.587 164 W HA 0.523 5.183 4.660 0.000 0.000 0.324 164 W C 0.003 176.517 176.519 -0.008 0.000 1.040 164 W CA -0.479 56.857 57.345 -0.015 0.000 1.222 164 W CB 0.920 30.366 29.460 -0.023 0.000 1.381 164 W HN 0.758 nan 8.180 nan 0.000 0.483 165 N N 1.788 120.618 118.700 0.217 0.000 2.708 165 N HA -0.262 4.478 4.740 0.000 0.000 0.251 165 N C 0.340 175.893 175.510 0.072 0.000 1.017 165 N CA 1.772 54.901 53.050 0.132 0.000 0.742 165 N CB -1.555 37.019 38.487 0.144 0.000 0.943 165 N HN 0.547 nan 8.380 nan 0.000 0.539 166 S N -3.858 111.861 115.700 0.032 0.000 3.261 166 S HA -0.170 4.300 4.470 0.000 0.000 0.287 166 S C 1.319 175.929 174.600 0.016 0.000 1.281 166 S CA 1.787 59.991 58.200 0.007 0.000 1.053 166 S CB -1.457 61.747 63.200 0.008 0.000 1.251 166 S HN 1.633 nan 8.310 nan 0.000 0.659 167 G N -0.359 108.467 108.800 0.043 0.000 2.231 167 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 167 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 167 G C 0.832 175.762 174.900 0.050 0.000 0.996 167 G CA 0.771 45.897 45.100 0.043 0.000 0.645 167 G HN 1.564 nan 8.290 nan 0.000 0.498 168 S N -0.544 115.188 115.700 0.053 0.000 2.481 168 S HA 0.306 4.777 4.470 0.000 0.000 0.231 168 S C 1.085 175.717 174.600 0.053 0.000 0.996 168 S CA 0.745 58.972 58.200 0.046 0.000 0.942 168 S CB 0.234 63.459 63.200 0.042 0.000 0.768 168 S HN 0.699 nan 8.310 nan 0.000 0.520 169 L N 2.709 123.983 121.223 0.086 0.000 2.321 169 L HA 0.383 4.723 4.340 0.000 0.000 0.272 169 L C 0.648 177.566 176.870 0.079 0.000 1.050 169 L CA -0.210 54.676 54.840 0.077 0.000 0.893 169 L CB 1.166 43.293 42.059 0.114 0.000 1.272 169 L HN 0.465 nan 8.230 nan 0.000 0.435 170 S N 0.110 115.824 115.700 0.025 0.000 2.613 170 S HA 0.078 4.549 4.470 0.000 0.000 0.235 170 S C 0.862 175.435 174.600 -0.045 0.000 1.073 170 S CA -0.177 58.031 58.200 0.013 0.000 0.899 170 S CB 0.378 63.585 63.200 0.011 0.000 0.818 170 S HN 0.460 nan 8.310 nan 0.000 0.484 171 S N 0.905 116.569 115.700 -0.060 0.000 2.564 171 S HA 0.485 4.955 4.470 0.000 0.000 0.278 171 S C 1.199 175.713 174.600 -0.144 0.000 1.333 171 S CA 0.650 58.796 58.200 -0.090 0.000 1.048 171 S CB 0.111 63.272 63.200 -0.065 0.000 0.900 171 S HN 1.573 nan 8.310 nan 0.000 0.505 172 G N 1.811 110.500 108.800 -0.185 0.000 2.143 172 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 172 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 172 G C 0.045 174.739 174.900 -0.342 0.000 0.991 172 G CA 0.217 45.177 45.100 -0.233 0.000 0.689 172 G HN 1.521 nan 8.290 nan 0.000 0.522 173 V N -0.102 119.582 119.914 -0.384 0.000 2.547 173 V HA 0.855 4.975 4.120 0.000 0.000 0.299 173 V C -0.399 175.381 176.094 -0.523 0.000 1.040 173 V CA -1.138 60.940 62.300 -0.371 0.000 0.913 173 V CB 1.602 33.308 31.823 -0.196 0.000 0.992 173 V HN 0.316 nan 8.190 nan 0.000 0.449 174 H N 3.481 122.469 119.070 -0.136 0.000 2.800 174 H HA 0.432 4.988 4.556 0.000 0.000 0.322 174 H C -0.663 174.440 175.328 -0.374 0.000 0.979 174 H CA -0.392 55.450 56.048 -0.343 0.000 1.277 174 H CB 1.783 31.255 29.762 -0.484 0.000 1.484 174 H HN 0.753 nan 8.280 nan 0.000 0.512 175 T N 5.064 119.499 114.554 -0.198 0.000 2.743 175 T HA 0.301 4.651 4.350 0.000 0.000 0.292 175 T C 0.292 174.885 174.700 -0.179 0.000 0.972 175 T CA -0.447 61.616 62.100 -0.063 0.000 0.967 175 T CB 0.077 68.971 68.868 0.042 0.000 0.926 175 T HN 0.178 nan 8.240 nan 0.000 0.459 176 F N 3.567 123.592 119.950 0.124 0.000 2.371 176 F HA 0.417 4.945 4.527 0.000 0.000 0.329 176 F C -1.714 174.142 175.800 0.092 0.000 1.107 176 F CA -2.542 55.518 58.000 0.100 0.000 1.137 176 F CB 0.122 39.176 39.000 0.090 0.000 1.214 176 F HN 0.332 nan 8.300 nan 0.000 0.536 177 P HA 0.139 nan 4.420 nan 0.000 0.268 177 P C -0.846 176.574 177.300 0.201 0.000 1.205 177 P CA -0.252 62.953 63.100 0.176 0.000 0.771 177 P CB 0.447 32.234 31.700 0.145 0.000 0.858 178 A N 2.823 125.753 122.820 0.183 0.000 2.425 178 A HA 0.364 4.684 4.320 0.000 0.000 0.242 178 A C -0.145 177.583 177.584 0.240 0.000 1.077 178 A CA 0.025 52.197 52.037 0.225 0.000 0.781 178 A CB 0.037 19.159 19.000 0.204 0.000 1.020 178 A HN 0.385 nan 8.150 nan 0.000 0.494 179 V N 2.544 122.591 119.914 0.221 0.000 2.680 179 V HA 0.344 4.464 4.120 0.000 0.000 0.309 179 V C -0.112 176.027 176.094 0.075 0.000 1.052 179 V CA -0.591 61.799 62.300 0.150 0.000 0.908 179 V CB 1.745 33.616 31.823 0.080 0.000 1.001 179 V HN 0.794 nan 8.190 nan 0.000 0.431 180 L N 3.892 125.095 121.223 -0.033 0.000 2.255 180 L HA 0.510 4.851 4.340 0.000 0.000 0.289 180 L C -0.461 176.303 176.870 -0.176 0.000 1.046 180 L CA -0.304 54.361 54.840 -0.292 0.000 0.816 180 L CB 1.262 43.132 42.059 -0.316 0.000 1.197 180 L HN 0.743 nan 8.230 nan 0.000 0.427 181 Q N 3.873 123.565 119.800 -0.179 0.000 2.413 181 Q HA 0.221 4.561 4.340 0.000 0.000 0.258 181 Q C -0.037 175.882 176.000 -0.134 0.000 1.037 181 Q CA -0.485 55.248 55.803 -0.118 0.000 0.764 181 Q CB 1.008 29.703 28.738 -0.071 0.000 1.217 181 Q HN 0.652 nan 8.270 nan 0.000 0.490 182 S N 3.493 119.115 115.700 -0.128 0.000 3.341 182 S HA -0.221 4.250 4.470 0.000 0.000 0.414 182 S C -0.105 174.389 174.600 -0.176 0.000 0.869 182 S CA 0.817 58.939 58.200 -0.129 0.000 1.349 182 S CB -1.501 61.644 63.200 -0.091 0.000 0.938 182 S HN 0.879 nan 8.310 nan 0.000 0.615 183 D N -1.171 119.084 120.400 -0.242 0.000 2.603 183 D HA -0.166 4.474 4.640 0.000 0.000 0.180 183 D C -0.012 176.062 176.300 -0.377 0.000 0.972 183 D CA 2.017 55.804 54.000 -0.355 0.000 1.022 183 D CB -1.089 39.516 40.800 -0.325 0.000 1.079 183 D HN 0.853 nan 8.370 nan 0.000 0.455 184 L N -0.167 120.882 121.223 -0.291 0.000 2.388 184 L HA 0.522 4.862 4.340 0.000 0.000 0.264 184 L C -0.395 176.254 176.870 -0.368 0.000 0.998 184 L CA -1.072 53.633 54.840 -0.225 0.000 0.817 184 L CB 1.521 43.511 42.059 -0.113 0.000 1.338 184 L HN -0.198 nan 8.230 nan 0.000 0.414 185 Y N 0.124 120.232 120.300 -0.320 0.000 2.320 185 Y HA 0.487 5.037 4.550 0.000 0.000 0.324 185 Y C 0.360 175.973 175.900 -0.477 0.000 1.190 185 Y CA -0.271 57.522 58.100 -0.512 0.000 1.215 185 Y CB 1.911 39.794 38.460 -0.962 0.000 1.221 185 Y HN 0.371 nan 8.280 nan 0.000 0.486 186 T N 4.843 119.383 114.554 -0.023 0.000 2.881 186 T HA 0.577 4.927 4.350 0.000 0.000 0.290 186 T C -1.314 173.503 174.700 0.194 0.000 1.000 186 T CA -0.705 61.455 62.100 0.100 0.000 0.978 186 T CB 0.907 69.822 68.868 0.079 0.000 0.997 186 T HN 0.586 nan 8.240 nan 0.000 0.443 187 L N 2.346 123.738 121.223 0.282 0.000 2.350 187 L HA 0.936 5.276 4.340 0.000 0.000 0.260 187 L C -0.784 176.220 176.870 0.224 0.000 1.015 187 L CA -0.575 54.423 54.840 0.262 0.000 0.821 187 L CB 2.154 44.395 42.059 0.303 0.000 1.370 187 L HN 0.767 nan 8.230 nan 0.000 0.416 188 S N 1.258 117.107 115.700 0.249 0.000 2.599 188 S HA 0.769 5.239 4.470 0.000 0.000 0.287 188 S C -0.847 174.007 174.600 0.423 0.000 1.105 188 S CA -0.656 57.702 58.200 0.263 0.000 0.899 188 S CB 1.757 65.058 63.200 0.168 0.000 1.100 188 S HN 0.762 nan 8.310 nan 0.000 0.482 189 S N 0.913 116.859 115.700 0.411 0.000 2.571 189 S HA 0.728 5.198 4.470 0.000 0.000 0.284 189 S C -0.682 174.237 174.600 0.531 0.000 1.128 189 S CA -0.458 58.036 58.200 0.490 0.000 0.970 189 S CB 1.156 64.628 63.200 0.453 0.000 1.039 189 S HN 1.345 nan 8.310 nan 0.000 0.485 190 S N 2.959 118.907 115.700 0.412 0.000 2.578 190 S HA 0.853 5.323 4.470 0.000 0.000 0.301 190 S C -0.782 173.712 174.600 -0.178 0.000 1.091 190 S CA -0.707 57.594 58.200 0.168 0.000 1.032 190 S CB 1.594 64.935 63.200 0.235 0.000 1.064 190 S HN 0.978 nan 8.310 nan 0.000 0.508 191 V N 1.809 121.402 119.914 -0.534 0.000 2.760 191 V HA 0.690 4.810 4.120 0.000 0.000 0.309 191 V C -0.984 174.828 176.094 -0.470 0.000 1.077 191 V CA -0.149 61.703 62.300 -0.745 0.000 0.910 191 V CB 2.294 33.185 31.823 -1.553 0.000 1.008 191 V HN 1.146 nan 8.190 nan 0.000 0.424 192 T N 6.074 120.434 114.554 -0.324 0.000 2.792 192 T HA 0.687 5.038 4.350 0.000 0.000 0.280 192 T C -0.522 174.065 174.700 -0.189 0.000 0.990 192 T CA -0.310 61.661 62.100 -0.216 0.000 0.960 192 T CB 1.372 70.169 68.868 -0.118 0.000 0.939 192 T HN 1.020 nan 8.240 nan 0.000 0.439 193 V N 1.437 121.257 119.914 -0.157 0.000 3.074 193 V HA 0.801 4.921 4.120 0.000 0.000 0.314 193 V C -3.046 173.027 176.094 -0.035 0.000 1.117 193 V CA -3.461 58.784 62.300 -0.091 0.000 1.014 193 V CB 1.526 33.305 31.823 -0.074 0.000 1.057 193 V HN 0.469 nan 8.190 nan 0.000 0.438 194 P HA 0.114 nan 4.420 nan 0.000 0.264 194 P C 0.799 178.130 177.300 0.051 0.000 1.183 194 P CA 0.488 63.598 63.100 0.017 0.000 0.763 194 P CB 0.800 32.511 31.700 0.020 0.000 0.807 195 S N 1.670 117.403 115.700 0.055 0.000 2.507 195 S HA -0.098 4.372 4.470 0.000 0.000 0.235 195 S C 1.614 176.278 174.600 0.106 0.000 0.988 195 S CA 1.473 59.729 58.200 0.094 0.000 0.944 195 S CB -0.589 62.655 63.200 0.073 0.000 0.762 195 S HN 0.587 nan 8.310 nan 0.000 0.526 196 S N 0.065 115.808 115.700 0.073 0.000 2.496 196 S HA -0.038 4.432 4.470 0.000 0.000 0.224 196 S C 1.724 176.363 174.600 0.065 0.000 0.996 196 S CA 0.973 59.207 58.200 0.056 0.000 0.927 196 S CB -0.527 62.694 63.200 0.035 0.000 0.774 196 S HN 0.651 nan 8.310 nan 0.000 0.524 197 T N -3.643 110.968 114.554 0.096 0.000 3.060 197 T HA 0.222 4.573 4.350 0.000 0.000 0.249 197 T C -0.272 174.538 174.700 0.184 0.000 1.079 197 T CA -0.544 61.619 62.100 0.105 0.000 1.013 197 T CB -0.362 68.559 68.868 0.088 0.000 0.975 197 T HN 0.562 nan 8.240 nan 0.000 0.518 198 W N 2.266 123.565 121.300 -0.001 0.000 2.957 198 W HA 0.555 5.215 4.660 0.001 0.000 0.336 198 W C -2.625 173.899 176.519 0.007 0.000 1.087 198 W CA -2.226 55.122 57.345 0.005 0.000 1.235 198 W CB 2.170 31.630 29.460 -0.000 0.000 1.399 198 W HN -0.174 nan 8.180 nan 0.000 0.480 199 P HA 0.007 nan 4.420 nan 0.000 0.257 199 P C 1.222 178.286 177.300 -0.395 0.000 1.281 199 P CA 0.747 63.185 63.100 -1.103 0.000 0.826 199 P CB 0.286 31.250 31.700 -1.226 0.000 1.237 200 S N -0.714 114.872 115.700 -0.190 0.000 2.399 200 S HA -0.118 4.352 4.470 0.000 0.000 0.231 200 S C 0.677 175.257 174.600 -0.033 0.000 1.022 200 S CA 0.724 58.870 58.200 -0.090 0.000 0.983 200 S CB -0.696 62.477 63.200 -0.046 0.000 0.803 200 S HN 0.280 nan 8.310 nan 0.000 0.480 201 E N 1.937 122.148 120.200 0.019 0.000 2.187 201 E HA 0.389 4.740 4.350 0.000 0.000 0.268 201 E C -0.560 176.124 176.600 0.139 0.000 0.896 201 E CA -0.565 55.876 56.400 0.069 0.000 0.766 201 E CB 1.692 31.440 29.700 0.080 0.000 1.142 201 E HN 0.378 nan 8.360 nan 0.000 0.408 202 T N -0.719 113.909 114.554 0.125 0.000 2.916 202 T HA 0.242 4.592 4.350 0.000 0.000 0.303 202 T C 0.069 174.914 174.700 0.241 0.000 1.025 202 T CA -0.606 61.601 62.100 0.177 0.000 1.142 202 T CB 0.409 69.350 68.868 0.120 0.000 0.947 202 T HN 0.116 nan 8.240 nan 0.000 0.544 203 V N 4.199 124.315 119.914 0.337 0.000 2.444 203 V HA 0.547 4.667 4.120 0.000 0.000 0.294 203 V C 0.135 176.434 176.094 0.341 0.000 1.022 203 V CA -0.718 61.773 62.300 0.318 0.000 0.850 203 V CB 1.827 33.786 31.823 0.227 0.000 0.992 203 V HN 1.170 nan 8.190 nan 0.000 0.426 204 T N 3.549 118.292 114.554 0.316 0.000 2.881 204 T HA 0.399 4.749 4.350 0.000 0.000 0.290 204 T C -0.280 174.439 174.700 0.033 0.000 1.000 204 T CA -0.449 61.754 62.100 0.172 0.000 0.978 204 T CB 1.317 70.239 68.868 0.088 0.000 0.997 204 T HN 0.958 nan 8.240 nan 0.000 0.443 205 c N 3.044 121.465 118.600 -0.299 0.000 2.365 205 c HA 0.779 5.349 4.570 0.000 0.000 0.351 205 c C -0.187 173.644 174.090 -0.432 0.000 1.240 205 c CA -1.046 54.793 56.329 -0.817 0.000 2.062 205 c CB -0.844 40.826 42.510 -1.401 0.000 2.387 205 c HN 0.910 nan 8.230 nan 0.000 0.537 206 N N 1.820 120.275 118.700 -0.407 0.000 2.372 206 N HA 0.627 5.367 4.740 0.000 0.000 0.285 206 N C -1.262 174.094 175.510 -0.257 0.000 1.008 206 N CA -0.561 52.342 53.050 -0.244 0.000 0.880 206 N CB 1.960 40.349 38.487 -0.164 0.000 1.239 206 N HN 0.635 nan 8.380 nan 0.000 0.484 207 V N 1.063 120.853 119.914 -0.207 0.000 2.409 207 V HA 0.782 4.903 4.120 0.000 0.000 0.291 207 V C -0.323 175.684 176.094 -0.145 0.000 1.020 207 V CA -0.830 61.353 62.300 -0.196 0.000 0.848 207 V CB 1.286 32.983 31.823 -0.210 0.000 0.990 207 V HN 0.818 nan 8.190 nan 0.000 0.430 208 A N 3.274 126.015 122.820 -0.132 0.000 2.318 208 A HA 0.676 4.996 4.320 0.000 0.000 0.324 208 A C -0.510 177.033 177.584 -0.069 0.000 1.170 208 A CA -0.463 51.519 52.037 -0.092 0.000 0.810 208 A CB 0.579 19.528 19.000 -0.086 0.000 1.198 208 A HN 0.983 nan 8.150 nan 0.000 0.484 209 H N 4.605 123.576 119.070 -0.165 0.000 2.791 209 H HA 0.281 4.838 4.556 0.000 0.000 0.272 209 H C -2.274 172.993 175.328 -0.102 0.000 1.188 209 H CA -1.891 54.056 56.048 -0.168 0.000 1.436 209 H CB 1.558 31.212 29.762 -0.180 0.000 1.467 209 H HN 0.389 nan 8.280 nan 0.000 0.500 210 P HA -0.129 nan 4.420 nan 0.000 0.216 210 P C 1.443 178.551 177.300 -0.319 0.000 1.150 210 P CA 1.605 64.564 63.100 -0.236 0.000 0.837 210 P CB 0.227 31.822 31.700 -0.174 0.000 0.786 211 A N 0.197 122.694 122.820 -0.538 0.000 1.940 211 A HA -0.202 4.118 4.320 0.000 0.000 0.219 211 A C 2.226 179.640 177.584 -0.284 0.000 1.176 211 A CA 2.487 54.279 52.037 -0.408 0.000 0.631 211 A CB -1.495 17.252 19.000 -0.422 0.000 0.814 211 A HN 0.374 nan 8.150 nan 0.000 0.446 212 S N -2.370 113.116 115.700 -0.357 0.000 2.556 212 S HA 0.266 4.737 4.470 0.000 0.000 0.216 212 S C 0.581 175.162 174.600 -0.032 0.000 0.970 212 S CA 0.766 58.944 58.200 -0.036 0.000 0.912 212 S CB -0.290 63.050 63.200 0.233 0.000 0.790 212 S HN 0.775 nan 8.310 nan 0.000 0.504 213 S N 0.995 116.640 115.700 -0.092 0.000 3.706 213 S HA -0.114 4.356 4.470 0.000 0.000 0.363 213 S C -0.135 174.449 174.600 -0.027 0.000 0.999 213 S CA 0.894 59.059 58.200 -0.059 0.000 1.143 213 S CB -2.076 61.099 63.200 -0.042 0.000 0.902 213 S HN 0.799 nan 8.310 nan 0.000 0.476 214 T N 1.626 116.171 114.554 -0.016 0.000 2.841 214 T HA 0.607 4.957 4.350 0.000 0.000 0.283 214 T C -0.330 174.359 174.700 -0.019 0.000 1.000 214 T CA -0.694 61.407 62.100 0.002 0.000 0.977 214 T CB 2.143 71.039 68.868 0.046 0.000 0.979 214 T HN 0.292 nan 8.240 nan 0.000 0.446 215 K N 2.015 122.396 120.400 -0.032 0.000 2.422 215 K HA 0.750 5.071 4.320 0.000 0.000 0.251 215 K C -1.778 174.789 176.600 -0.056 0.000 0.933 215 K CA -0.713 55.544 56.287 -0.051 0.000 0.798 215 K CB 1.746 34.216 32.500 -0.051 0.000 1.238 215 K HN 0.381 nan 8.250 nan 0.000 0.428 216 V N 3.343 123.210 119.914 -0.078 0.000 2.577 216 V HA 0.307 4.427 4.120 0.000 0.000 0.303 216 V C -1.254 174.782 176.094 -0.097 0.000 1.042 216 V CA -0.981 61.270 62.300 -0.081 0.000 0.872 216 V CB 1.984 33.749 31.823 -0.098 0.000 0.998 216 V HN 0.788 nan 8.190 nan 0.000 0.423 217 D N 3.720 124.075 120.400 -0.074 0.000 2.308 217 D HA 0.507 5.147 4.640 0.000 0.000 0.242 217 D C -0.497 175.771 176.300 -0.053 0.000 1.059 217 D CA -0.582 53.373 54.000 -0.076 0.000 0.830 217 D CB 2.664 43.435 40.800 -0.048 0.000 1.161 217 D HN 0.331 nan 8.370 nan 0.000 0.494 218 K N 1.718 122.081 120.400 -0.062 0.000 2.559 218 K HA 0.136 4.456 4.320 0.000 0.000 0.249 218 K C -0.561 176.058 176.600 0.032 0.000 0.958 218 K CA -0.715 55.563 56.287 -0.016 0.000 0.901 218 K CB 1.053 33.534 32.500 -0.031 0.000 1.124 218 K HN 0.047 nan 8.250 nan 0.000 0.437 219 K N 5.265 125.708 120.400 0.072 0.000 2.322 219 K HA 0.161 4.481 4.320 0.000 0.000 0.283 219 K C -0.324 176.387 176.600 0.184 0.000 1.042 219 K CA -0.385 55.980 56.287 0.129 0.000 0.958 219 K CB 0.493 33.060 32.500 0.110 0.000 0.984 219 K HN 0.576 nan 8.250 nan 0.000 0.473 220 I N 6.363 127.098 120.570 0.274 0.000 2.322 220 I HA 0.050 4.221 4.170 0.000 0.000 0.292 220 I C 0.455 176.859 176.117 0.478 0.000 1.060 220 I CA -0.521 60.980 61.300 0.335 0.000 1.309 220 I CB 0.190 38.364 38.000 0.291 0.000 1.415 220 I HN 0.245 nan 8.210 nan 0.000 0.492 221 V N 5.929 126.055 119.914 0.354 0.000 2.630 221 V HA 0.673 4.793 4.120 0.000 0.000 0.305 221 V C -2.475 173.811 176.094 0.321 0.000 1.046 221 V CA -2.340 60.125 62.300 0.274 0.000 0.934 221 V CB 1.233 33.134 31.823 0.129 0.000 1.003 221 V HN 0.466 nan 8.190 nan 0.000 0.451 222 P HA 0.206 nan 4.420 nan 0.000 0.265 222 P C -0.338 177.041 177.300 0.132 0.000 1.193 222 P CA -0.013 63.181 63.100 0.157 0.000 0.765 222 P CB 0.271 31.905 31.700 -0.111 0.000 0.823 223 R N 2.286 122.878 120.500 0.153 0.000 2.560 223 R HA 0.465 4.806 4.340 0.000 0.000 0.270 223 R C -0.112 176.226 176.300 0.064 0.000 1.074 223 R CA -0.626 55.534 56.100 0.100 0.000 1.140 223 R CB 0.612 30.971 30.300 0.098 0.000 1.073 223 R HN 0.455 nan 8.270 nan 0.000 0.527 224 D N 0.000 120.428 120.400 0.047 0.000 6.856 224 D HA 0.000 4.640 4.640 0.000 0.000 0.175 224 D CA 0.000 54.019 54.000 0.031 0.000 0.868 224 D CB 0.000 40.814 40.800 0.023 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683