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 1ngw_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGM DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSNTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE MDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 2 V N 2.653 122.521 119.914 -0.077 0.000 2.458 2 V HA 0.054 4.174 4.120 0.000 0.000 0.287 2 V C -0.116 175.922 176.094 -0.093 0.000 1.009 2 V CA 0.672 62.842 62.300 -0.217 0.000 1.091 2 V CB 0.177 31.446 31.823 -0.923 0.000 0.960 2 V HN 0.650 nan 8.190 nan 0.000 0.476 3 Q N 5.039 124.832 119.800 -0.012 0.000 2.359 3 Q HA 0.621 4.961 4.340 0.000 0.000 0.274 3 Q C -1.185 174.839 176.000 0.041 0.000 1.074 3 Q CA -0.754 55.067 55.803 0.029 0.000 0.810 3 Q CB 2.967 31.722 28.738 0.029 0.000 1.342 3 Q HN 0.617 nan 8.270 nan 0.000 0.427 4 L N 3.467 124.720 121.223 0.049 0.000 2.457 4 L HA 0.318 4.658 4.340 0.000 0.000 0.252 4 L C -0.971 175.917 176.870 0.031 0.000 1.132 4 L CA -0.565 54.295 54.840 0.033 0.000 0.938 4 L CB 0.890 42.968 42.059 0.032 0.000 1.246 4 L HN 0.377 nan 8.230 nan 0.000 0.476 5 L N 3.124 124.354 121.223 0.012 0.000 2.380 5 L HA 0.400 4.740 4.340 0.000 0.000 0.273 5 L C 0.207 177.086 176.870 0.015 0.000 1.138 5 L CA 0.538 55.390 54.840 0.019 0.000 0.832 5 L CB 0.705 42.767 42.059 0.006 0.000 1.124 5 L HN 0.611 nan 8.230 nan 0.000 0.454 6 E N 2.156 122.383 120.200 0.044 0.000 2.423 6 E HA 0.540 4.890 4.350 0.000 0.000 0.269 6 E C -0.807 175.836 176.600 0.071 0.000 0.948 6 E CA -1.065 55.373 56.400 0.064 0.000 0.802 6 E CB 0.887 30.649 29.700 0.104 0.000 1.339 6 E HN 0.546 nan 8.360 nan 0.000 0.445 7 S N -0.043 115.711 115.700 0.091 0.000 2.542 7 S HA 0.182 4.652 4.470 0.000 0.000 0.287 7 S C 0.476 175.114 174.600 0.063 0.000 1.315 7 S CA 0.250 58.496 58.200 0.077 0.000 1.037 7 S CB 0.284 63.538 63.200 0.090 0.000 0.822 7 S HN 0.605 nan 8.310 nan 0.000 0.513 8 G N -0.036 108.790 108.800 0.043 0.000 2.504 8 G HA2 0.554 4.514 3.960 0.000 0.000 0.288 8 G HA3 0.554 4.514 3.960 0.000 0.000 0.288 8 G C -0.092 174.826 174.900 0.030 0.000 1.182 8 G CA -0.530 44.589 45.100 0.032 0.000 0.894 8 G HN 1.035 nan 8.290 nan 0.000 0.521 9 A N 0.534 123.369 122.820 0.025 0.000 2.580 9 A HA 0.346 4.666 4.320 0.000 0.000 0.244 9 A C 0.390 177.982 177.584 0.013 0.000 1.045 9 A CA 0.624 52.674 52.037 0.023 0.000 0.761 9 A CB -0.091 18.920 19.000 0.018 0.000 0.962 9 A HN 0.633 nan 8.150 nan 0.000 0.512 10 E N 0.814 121.024 120.200 0.017 0.000 2.266 10 E HA 0.468 4.818 4.350 0.000 0.000 0.268 10 E C -1.237 175.374 176.600 0.018 0.000 0.879 10 E CA -0.900 55.506 56.400 0.010 0.000 0.762 10 E CB 2.109 31.814 29.700 0.007 0.000 1.199 10 E HN 0.576 nan 8.360 nan 0.000 0.422 11 L N 3.139 124.375 121.223 0.022 0.000 2.307 11 L HA 0.581 4.921 4.340 0.000 0.000 0.282 11 L C -1.260 175.642 176.870 0.053 0.000 1.051 11 L CA -0.531 54.339 54.840 0.049 0.000 0.804 11 L CB 1.595 43.700 42.059 0.077 0.000 1.197 11 L HN 0.363 nan 8.230 nan 0.000 0.431 12 V N 5.376 125.329 119.914 0.065 0.000 2.760 12 V HA 0.473 4.593 4.120 0.000 0.000 0.309 12 V C -0.596 175.537 176.094 0.066 0.000 1.077 12 V CA -0.839 61.490 62.300 0.049 0.000 0.910 12 V CB 2.072 33.910 31.823 0.024 0.000 1.008 12 V HN 0.849 nan 8.190 nan 0.000 0.424 13 K N 6.410 126.842 120.400 0.053 0.000 2.350 13 K HA 0.316 4.636 4.320 0.000 0.000 0.279 13 K C -2.521 174.106 176.600 0.044 0.000 1.027 13 K CA -1.370 54.949 56.287 0.054 0.000 0.969 13 K CB 0.579 33.103 32.500 0.039 0.000 0.954 13 K HN 0.467 nan 8.250 nan 0.000 0.474 14 P HA -0.162 nan 4.420 nan 0.000 0.259 14 P C 0.691 178.008 177.300 0.028 0.000 1.163 14 P CA 1.255 64.381 63.100 0.042 0.000 0.760 14 P CB 0.333 32.058 31.700 0.042 0.000 0.762 15 G N 1.905 110.719 108.800 0.024 0.000 2.284 15 G HA2 -0.211 3.749 3.960 0.000 0.000 0.230 15 G HA3 -0.211 3.749 3.960 0.000 0.000 0.230 15 G C 0.633 175.537 174.900 0.007 0.000 1.021 15 G CA 0.125 45.233 45.100 0.014 0.000 0.619 15 G HN 0.821 nan 8.290 nan 0.000 0.510 16 A N -0.185 122.640 122.820 0.008 0.000 2.267 16 A HA 0.805 5.125 4.320 0.000 0.000 0.276 16 A C 0.720 178.298 177.584 -0.010 0.000 1.336 16 A CA 1.221 53.257 52.037 -0.001 0.000 0.815 16 A CB 0.340 19.341 19.000 0.002 0.000 1.256 16 A HN 1.333 nan 8.150 nan 0.000 0.512 17 S N -1.994 113.693 115.700 -0.022 0.000 2.536 17 S HA 0.567 5.037 4.470 0.000 0.000 0.271 17 S C -0.761 173.808 174.600 -0.052 0.000 1.134 17 S CA -0.102 58.074 58.200 -0.039 0.000 0.897 17 S CB 1.621 64.795 63.200 -0.043 0.000 1.094 17 S HN 1.517 nan 8.310 nan 0.000 0.473 18 V N 0.091 119.959 119.914 -0.078 0.000 2.960 18 V HA 0.811 4.932 4.120 0.000 0.000 0.315 18 V C -0.761 175.263 176.094 -0.117 0.000 1.087 18 V CA -0.939 61.308 62.300 -0.088 0.000 0.982 18 V CB 1.824 33.589 31.823 -0.098 0.000 1.039 18 V HN 0.868 nan 8.190 nan 0.000 0.437 19 K N 3.313 123.659 120.400 -0.091 0.000 2.535 19 K HA 0.635 4.955 4.320 0.000 0.000 0.253 19 K C -1.487 175.107 176.600 -0.010 0.000 0.953 19 K CA -0.679 55.560 56.287 -0.079 0.000 0.863 19 K CB 1.492 33.941 32.500 -0.085 0.000 1.111 19 K HN 0.870 nan 8.250 nan 0.000 0.431 20 L N 2.538 123.726 121.223 -0.058 0.000 2.357 20 L HA 0.389 4.729 4.340 0.000 0.000 0.273 20 L C 0.100 177.091 176.870 0.202 0.000 1.080 20 L CA -0.673 54.183 54.840 0.026 0.000 0.803 20 L CB 1.806 43.809 42.059 -0.094 0.000 1.174 20 L HN 0.645 nan 8.230 nan 0.000 0.443 21 S N 0.067 115.895 115.700 0.214 0.000 2.718 21 S HA 0.539 5.009 4.470 0.000 0.000 0.300 21 S C -0.745 173.935 174.600 0.132 0.000 1.117 21 S CA -0.609 57.635 58.200 0.074 0.000 1.002 21 S CB 1.929 65.151 63.200 0.036 0.000 1.092 21 S HN 0.729 nan 8.310 nan 0.000 0.542 22 c N 2.435 121.006 118.600 -0.047 0.000 3.175 22 c HA 0.381 4.951 4.570 0.000 0.000 0.352 22 c C -0.649 173.341 174.090 -0.166 0.000 0.938 22 c CA -0.746 55.549 56.329 -0.058 0.000 1.236 22 c CB -0.959 41.502 42.510 -0.081 0.000 1.623 22 c HN 0.968 nan 8.230 nan 0.000 0.597 23 K N 3.447 123.755 120.400 -0.155 0.000 2.312 23 K HA 0.666 4.986 4.320 0.000 0.000 0.287 23 K C 0.353 176.843 176.600 -0.184 0.000 1.062 23 K CA 0.219 56.380 56.287 -0.211 0.000 0.934 23 K CB 0.916 33.327 32.500 -0.147 0.000 1.027 23 K HN 0.802 nan 8.250 nan 0.000 0.478 24 A N 2.904 125.545 122.820 -0.299 0.000 2.281 24 A HA 0.710 5.030 4.320 0.000 0.000 0.329 24 A C -0.737 176.731 177.584 -0.193 0.000 1.122 24 A CA -0.277 51.657 52.037 -0.172 0.000 0.850 24 A CB 1.046 19.960 19.000 -0.144 0.000 1.207 24 A HN 0.893 nan 8.150 nan 0.000 0.495 25 S N -1.692 113.966 115.700 -0.070 0.000 2.656 25 S HA 0.583 5.053 4.470 0.000 0.000 0.265 25 S C 0.434 175.067 174.600 0.055 0.000 1.110 25 S CA 0.217 58.370 58.200 -0.078 0.000 0.821 25 S CB 0.418 63.583 63.200 -0.058 0.000 1.099 25 S HN 2.669 nan 8.310 nan 0.000 0.471 26 G N -0.195 108.623 108.800 0.029 0.000 2.205 26 G HA2 -0.106 3.854 3.960 0.000 0.000 0.261 26 G HA3 -0.106 3.854 3.960 0.000 0.000 0.261 26 G C -0.155 174.843 174.900 0.164 0.000 0.980 26 G CA 1.238 46.383 45.100 0.075 0.000 0.632 26 G HN 2.275 nan 8.290 nan 0.000 0.533 27 Y N -2.304 117.981 120.300 -0.025 0.000 2.624 27 Y HA 0.683 5.233 4.550 0.000 0.000 0.334 27 Y C -0.122 175.836 175.900 0.098 0.000 1.155 27 Y CA -0.889 57.228 58.100 0.028 0.000 1.046 27 Y CB 0.670 39.122 38.460 -0.012 0.000 1.316 27 Y HN 0.533 nan 8.280 nan 0.000 0.457 28 T N 3.992 118.583 114.554 0.063 0.000 2.933 28 T HA 0.025 4.375 4.350 0.000 0.000 0.263 28 T C 0.804 175.432 174.700 -0.120 0.000 0.925 28 T CA 0.140 62.220 62.100 -0.032 0.000 1.156 28 T CB -0.936 67.958 68.868 0.043 0.000 0.916 28 T HN 0.614 nan 8.240 nan 0.000 0.601 29 F N 4.701 124.339 119.950 -0.519 0.000 2.063 29 F HA -0.204 4.323 4.527 0.000 0.000 0.298 29 F C 2.558 178.292 175.800 -0.111 0.000 1.105 29 F CA 2.666 60.395 58.000 -0.452 0.000 1.215 29 F CB -1.044 37.744 39.000 -0.352 0.000 0.972 29 F HN 0.690 nan 8.300 nan 0.000 0.483 30 T N -2.651 111.741 114.554 -0.270 0.000 3.139 30 T HA -0.073 4.277 4.350 0.000 0.000 0.267 30 T C 1.925 176.455 174.700 -0.283 0.000 1.164 30 T CA 1.155 63.046 62.100 -0.348 0.000 1.075 30 T CB -0.561 68.201 68.868 -0.175 0.000 0.904 30 T HN 0.287 nan 8.240 nan 0.000 0.540 31 S N 0.055 115.645 115.700 -0.183 0.000 2.339 31 S HA 0.230 4.700 4.470 0.000 0.000 0.213 31 S C 0.113 174.598 174.600 -0.192 0.000 1.033 31 S CA -0.059 58.010 58.200 -0.219 0.000 0.950 31 S CB -0.275 62.752 63.200 -0.288 0.000 0.893 31 S HN 0.611 nan 8.310 nan 0.000 0.492 32 Y N 0.759 121.113 120.300 0.091 0.000 2.336 32 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 32 Y C 0.147 176.124 175.900 0.129 0.000 1.211 32 Y CA -1.238 56.978 58.100 0.194 0.000 1.346 32 Y CB 0.187 38.757 38.460 0.183 0.000 1.271 32 Y HN 0.247 nan 8.280 nan 0.000 0.538 33 W N 2.380 123.702 121.300 0.036 0.000 2.049 33 W HA 0.412 5.072 4.660 0.000 0.000 0.356 33 W C -0.365 176.064 176.519 -0.149 0.000 1.323 33 W CA -0.890 56.394 57.345 -0.101 0.000 1.336 33 W CB 0.140 29.517 29.460 -0.139 0.000 1.176 33 W HN 0.153 nan 8.180 nan 0.000 0.623 34 M N 1.591 121.215 119.600 0.039 0.000 2.465 34 M HA 0.286 4.766 4.480 0.000 0.000 0.316 34 M C -0.411 175.763 176.300 -0.210 0.000 1.121 34 M CA -0.832 54.422 55.300 -0.077 0.000 0.934 34 M CB 1.623 34.237 32.600 0.022 0.000 1.692 34 M HN 0.448 nan 8.290 nan 0.000 0.444 35 H N 0.085 119.109 119.070 -0.076 0.000 2.693 35 H HA 0.535 5.091 4.556 0.000 0.000 0.348 35 H C -1.379 173.782 175.328 -0.278 0.000 1.222 35 H CA -0.147 55.896 56.048 -0.008 0.000 1.270 35 H CB 1.738 31.530 29.762 0.050 0.000 1.798 35 H HN 0.670 nan 8.280 nan 0.000 0.592 36 W N 0.292 121.632 121.300 0.067 0.000 3.097 36 W HA 0.450 5.110 4.660 0.000 0.000 0.335 36 W C -1.225 175.276 176.519 -0.030 0.000 1.114 36 W CA -0.424 56.917 57.345 -0.007 0.000 1.231 36 W CB 1.650 31.065 29.460 -0.074 0.000 1.388 36 W HN 0.138 nan 8.180 nan 0.000 0.485 37 V N 3.049 123.136 119.914 0.288 0.000 2.656 37 V HA 0.478 4.598 4.120 0.000 0.000 0.307 37 V C -0.447 175.774 176.094 0.212 0.000 1.051 37 V CA -1.500 60.947 62.300 0.245 0.000 0.893 37 V CB 1.838 33.858 31.823 0.329 0.000 0.999 37 V HN 0.402 nan 8.190 nan 0.000 0.426 38 K N 2.680 123.101 120.400 0.035 0.000 2.206 38 K HA 0.491 4.811 4.320 0.000 0.000 0.264 38 K C 0.282 176.854 176.600 -0.046 0.000 0.967 38 K CA -0.383 55.783 56.287 -0.202 0.000 0.844 38 K CB 1.980 34.324 32.500 -0.261 0.000 1.099 38 K HN 0.782 nan 8.250 nan 0.000 0.441 39 Q N 3.454 123.186 119.800 -0.113 0.000 2.525 39 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 39 Q C -0.850 175.140 176.000 -0.016 0.000 0.947 39 Q CA 0.156 55.975 55.803 0.026 0.000 0.881 39 Q CB 0.380 29.194 28.738 0.127 0.000 1.049 39 Q HN 0.690 nan 8.270 nan 0.000 0.600 40 R N 0.451 120.901 120.500 -0.083 0.000 1.234 40 R HA -0.086 4.254 4.340 0.000 0.000 0.419 40 R C -2.648 173.655 176.300 0.005 0.000 1.334 40 R CA 0.210 56.289 56.100 -0.035 0.000 1.106 40 R CB -0.732 29.570 30.300 0.003 0.000 3.296 40 R HN 0.230 nan 8.270 nan 0.000 0.499 41 P HA -0.134 nan 4.420 nan 0.000 0.258 41 P C 0.892 178.210 177.300 0.030 0.000 1.136 41 P CA 2.195 65.308 63.100 0.021 0.000 0.761 41 P CB 0.255 31.974 31.700 0.032 0.000 0.724 42 G N 2.493 111.311 108.800 0.029 0.000 2.230 42 G HA2 -0.356 3.604 3.960 0.000 0.000 0.270 42 G HA3 -0.356 3.604 3.960 0.000 0.000 0.270 42 G C 0.607 175.526 174.900 0.032 0.000 0.987 42 G CA 0.612 45.730 45.100 0.029 0.000 0.664 42 G HN 0.540 nan 8.290 nan 0.000 0.539 43 R N -0.277 120.245 120.500 0.038 0.000 2.523 43 R HA 0.567 4.908 4.340 0.000 0.000 0.229 43 R C 1.810 178.140 176.300 0.049 0.000 1.265 43 R CA -0.340 55.786 56.100 0.043 0.000 1.081 43 R CB -0.037 30.294 30.300 0.050 0.000 1.540 43 R HN 0.188 nan 8.270 nan 0.000 0.560 44 G N 0.276 109.111 108.800 0.058 0.000 2.597 44 G HA2 0.209 4.169 3.960 0.000 0.000 0.194 44 G HA3 0.209 4.169 3.960 0.000 0.000 0.194 44 G C -0.606 174.347 174.900 0.088 0.000 1.625 44 G CA -0.203 44.937 45.100 0.066 0.000 1.050 44 G HN 0.232 nan 8.290 nan 0.000 0.531 45 L N -0.376 120.914 121.223 0.112 0.000 2.493 45 L HA 0.400 4.740 4.340 0.000 0.000 0.265 45 L C -1.223 175.758 176.870 0.184 0.000 0.954 45 L CA -0.467 54.465 54.840 0.154 0.000 0.844 45 L CB 2.598 44.755 42.059 0.163 0.000 1.302 45 L HN 0.538 nan 8.230 nan 0.000 0.405 46 E N 2.242 122.564 120.200 0.205 0.000 2.199 46 E HA 0.186 4.536 4.350 0.000 0.000 0.265 46 E C -1.603 175.143 176.600 0.243 0.000 0.882 46 E CA -0.724 55.830 56.400 0.257 0.000 0.759 46 E CB 2.362 32.258 29.700 0.326 0.000 1.148 46 E HN 0.371 nan 8.360 nan 0.000 0.412 47 W N 4.755 126.114 121.300 0.098 0.000 2.238 47 W HA 0.259 4.919 4.660 0.000 0.000 0.321 47 W C -0.215 176.323 176.519 0.031 0.000 1.293 47 W CA -0.090 57.289 57.345 0.056 0.000 1.204 47 W CB 0.433 29.923 29.460 0.049 0.000 1.167 47 W HN 0.645 nan 8.180 nan 0.000 0.553 48 I N 3.854 124.064 120.570 -0.600 0.000 2.726 48 I HA 0.397 4.567 4.170 0.000 0.000 0.243 48 I C 1.345 176.910 176.117 -0.919 0.000 1.082 48 I CA 0.693 61.554 61.300 -0.731 0.000 1.447 48 I CB -0.368 37.292 38.000 -0.566 0.000 1.250 48 I HN 0.533 nan 8.210 nan 0.000 0.453 49 G N 0.064 108.201 108.800 -1.104 0.000 2.559 49 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 49 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 49 G C -1.618 173.015 174.900 -0.444 0.000 1.424 49 G CA -0.521 43.967 45.100 -1.019 0.000 0.786 49 G HN -0.067 nan 8.290 nan 0.000 0.485 50 M N 0.577 120.102 119.600 -0.125 0.000 2.530 50 M HA 0.846 5.326 4.480 0.000 0.000 0.307 50 M C -1.758 174.578 176.300 0.060 0.000 1.161 50 M CA -1.139 54.261 55.300 0.168 0.000 0.903 50 M CB 2.343 35.223 32.600 0.467 0.000 1.711 50 M HN 0.596 nan 8.290 nan 0.000 0.451 51 I N 2.813 123.445 120.570 0.103 0.000 2.607 51 I HA 0.331 4.501 4.170 0.000 0.000 0.290 51 I C -1.689 174.429 176.117 0.001 0.000 1.129 51 I CA -0.523 60.808 61.300 0.052 0.000 1.042 51 I CB 1.905 39.939 38.000 0.056 0.000 1.242 51 I HN 0.670 nan 8.210 nan 0.000 0.421 52 D N 8.970 129.277 120.400 -0.155 0.000 2.347 52 D HA 0.332 4.972 4.640 0.000 0.000 0.235 52 D C -1.965 174.133 176.300 -0.338 0.000 1.149 52 D CA -2.324 51.401 54.000 -0.457 0.000 0.850 52 D CB 1.891 42.254 40.800 -0.727 0.000 1.061 52 D HN 0.238 nan 8.370 nan 0.000 0.487 53 P HA -0.171 nan 4.420 nan 0.000 0.215 53 P C 1.239 178.357 177.300 -0.302 0.000 1.157 53 P CA 0.847 63.688 63.100 -0.431 0.000 0.874 53 P CB 0.243 31.348 31.700 -0.992 0.000 0.790 54 N N -0.670 117.826 118.700 -0.341 0.000 2.038 54 N HA -0.133 4.607 4.740 0.000 0.000 0.192 54 N C 1.952 177.355 175.510 -0.177 0.000 1.080 54 N CA 2.267 55.175 53.050 -0.237 0.000 0.867 54 N CB -0.798 37.537 38.487 -0.254 0.000 1.055 54 N HN 0.070 nan 8.380 nan 0.000 0.430 55 S N -1.097 114.482 115.700 -0.202 0.000 2.369 55 S HA -0.056 4.414 4.470 0.000 0.000 0.225 55 S C 1.642 176.181 174.600 -0.101 0.000 1.043 55 S CA 2.315 60.429 58.200 -0.142 0.000 1.074 55 S CB -0.842 62.262 63.200 -0.160 0.000 0.962 55 S HN 0.800 nan 8.310 nan 0.000 0.433 56 G N 0.093 108.823 108.800 -0.117 0.000 2.260 56 G HA2 0.099 4.059 3.960 0.000 0.000 0.179 56 G HA3 0.099 4.059 3.960 0.000 0.000 0.179 56 G C 0.352 175.234 174.900 -0.031 0.000 1.002 56 G CA -0.012 45.055 45.100 -0.055 0.000 0.677 56 G HN 1.075 nan 8.290 nan 0.000 0.486 57 G N 0.244 109.009 108.800 -0.059 0.000 2.544 57 G HA2 0.632 4.592 3.960 0.000 0.000 0.242 57 G HA3 0.632 4.592 3.960 0.000 0.000 0.242 57 G C 0.325 175.239 174.900 0.023 0.000 1.247 57 G CA 1.318 46.415 45.100 -0.005 0.000 0.840 57 G HN 1.513 nan 8.290 nan 0.000 0.578 58 T N -2.150 112.464 114.554 0.099 0.000 2.843 58 T HA 0.684 5.034 4.350 0.000 0.000 0.302 58 T C -1.020 173.784 174.700 0.172 0.000 1.232 58 T CA -1.089 61.068 62.100 0.094 0.000 1.009 58 T CB 2.451 71.331 68.868 0.019 0.000 1.254 58 T HN 0.618 nan 8.240 nan 0.000 0.504 59 K N 1.073 121.537 120.400 0.107 0.000 2.541 59 K HA 0.615 4.935 4.320 0.000 0.000 0.250 59 K C -2.145 174.493 176.600 0.063 0.000 0.950 59 K CA -0.639 55.787 56.287 0.232 0.000 0.805 59 K CB 0.857 33.556 32.500 0.332 0.000 1.166 59 K HN 0.669 nan 8.250 nan 0.000 0.430 60 Y N 1.045 121.394 120.300 0.081 0.000 2.534 60 Y HA 0.430 4.980 4.550 0.000 0.000 0.329 60 Y C 0.632 176.543 175.900 0.018 0.000 1.154 60 Y CA -1.092 56.980 58.100 -0.047 0.000 1.192 60 Y CB 1.091 39.551 38.460 0.000 0.000 1.275 60 Y HN 0.562 nan 8.280 nan 0.000 0.491 61 N N 1.693 120.459 118.700 0.110 0.000 2.420 61 N HA -0.039 4.701 4.740 0.000 0.000 0.262 61 N C -0.365 175.306 175.510 0.268 0.000 1.144 61 N CA -0.043 53.168 53.050 0.268 0.000 0.952 61 N CB 0.644 39.330 38.487 0.331 0.000 1.081 61 N HN 0.679 nan 8.380 nan 0.000 0.480 62 E N 3.201 123.531 120.200 0.218 0.000 3.259 62 E HA -0.071 4.279 4.350 0.000 0.000 0.307 62 E C 0.545 177.187 176.600 0.070 0.000 1.375 62 E CA 0.547 57.026 56.400 0.131 0.000 1.472 62 E CB -0.153 29.613 29.700 0.110 0.000 1.174 62 E HN 0.678 nan 8.360 nan 0.000 0.473 63 K N -0.665 119.766 120.400 0.052 0.000 2.988 63 K HA 0.066 4.386 4.320 0.000 0.000 0.198 63 K C 0.479 176.944 176.600 -0.226 0.000 1.634 63 K CA 0.011 56.215 56.287 -0.138 0.000 1.307 63 K CB -0.129 32.214 32.500 -0.261 0.000 1.949 63 K HN 0.172 nan 8.250 nan 0.000 0.596 64 F N 2.318 122.300 119.950 0.052 0.000 2.765 64 F HA 0.250 4.777 4.527 0.000 0.000 0.302 64 F C 1.783 177.597 175.800 0.024 0.000 1.111 64 F CA 0.162 58.189 58.000 0.046 0.000 1.359 64 F CB 0.205 39.241 39.000 0.061 0.000 1.097 64 F HN 0.039 nan 8.300 nan 0.000 0.577 65 K N 1.586 122.078 120.400 0.152 0.000 2.097 65 K HA -0.273 4.047 4.320 0.000 0.000 0.214 65 K C 2.080 178.596 176.600 -0.140 0.000 1.052 65 K CA 2.435 58.696 56.287 -0.043 0.000 0.932 65 K CB -0.620 31.852 32.500 -0.047 0.000 0.716 65 K HN 0.293 nan 8.250 nan 0.000 0.455 66 S N -0.817 114.846 115.700 -0.061 0.000 2.425 66 S HA -0.024 4.446 4.470 0.000 0.000 0.225 66 S C 2.054 176.635 174.600 -0.031 0.000 1.024 66 S CA 0.899 59.060 58.200 -0.064 0.000 0.951 66 S CB -0.189 62.982 63.200 -0.048 0.000 0.796 66 S HN 0.422 nan 8.310 nan 0.000 0.498 67 K N 1.656 122.068 120.400 0.019 0.000 2.243 67 K HA 0.332 4.652 4.320 0.000 0.000 0.201 67 K C 0.545 177.170 176.600 0.043 0.000 1.051 67 K CA 0.678 56.991 56.287 0.042 0.000 0.970 67 K CB 0.024 32.576 32.500 0.087 0.000 0.755 67 K HN 0.483 nan 8.250 nan 0.000 0.465 68 A N 0.370 123.236 122.820 0.077 0.000 2.354 68 A HA 0.574 4.894 4.320 0.000 0.000 0.321 68 A C -0.907 176.738 177.584 0.101 0.000 1.125 68 A CA -0.585 51.483 52.037 0.051 0.000 0.799 68 A CB 1.497 20.530 19.000 0.055 0.000 1.293 68 A HN 0.262 nan 8.150 nan 0.000 0.452 69 T N -0.379 114.222 114.554 0.078 0.000 3.071 69 T HA 0.592 4.942 4.350 0.000 0.000 0.311 69 T C -0.908 173.840 174.700 0.080 0.000 1.042 69 T CA -0.448 61.763 62.100 0.185 0.000 1.028 69 T CB 0.323 69.228 68.868 0.061 0.000 1.068 69 T HN 0.525 nan 8.240 nan 0.000 0.451 70 L N 2.995 124.298 121.223 0.134 0.000 2.309 70 L HA 0.848 5.188 4.340 0.000 0.000 0.282 70 L C 0.624 177.554 176.870 0.100 0.000 1.036 70 L CA -0.703 54.145 54.840 0.013 0.000 0.806 70 L CB 1.751 43.761 42.059 -0.082 0.000 1.220 70 L HN 1.015 nan 8.230 nan 0.000 0.429 71 T N 1.393 116.033 114.554 0.142 0.000 2.841 71 T HA 0.797 5.147 4.350 0.000 0.000 0.296 71 T C -0.701 174.149 174.700 0.250 0.000 1.166 71 T CA -0.427 61.774 62.100 0.169 0.000 1.007 71 T CB 1.990 70.943 68.868 0.143 0.000 1.253 71 T HN 0.527 nan 8.240 nan 0.000 0.511 72 V N -0.692 119.362 119.914 0.233 0.000 3.084 72 V HA 0.927 5.047 4.120 0.000 0.000 0.311 72 V C -1.561 174.687 176.094 0.256 0.000 1.311 72 V CA -0.852 61.611 62.300 0.272 0.000 1.062 72 V CB 1.723 33.703 31.823 0.262 0.000 1.113 72 V HN 1.068 nan 8.190 nan 0.000 0.468 73 D N -0.716 119.827 120.400 0.237 0.000 2.411 73 D HA 0.347 4.987 4.640 0.000 0.000 0.239 73 D C 0.830 177.222 176.300 0.153 0.000 1.307 73 D CA -0.473 53.632 54.000 0.174 0.000 0.930 73 D CB 0.955 41.864 40.800 0.182 0.000 1.395 73 D HN 0.503 nan 8.370 nan 0.000 0.536 74 K N 1.632 122.123 120.400 0.152 0.000 2.148 74 K HA -0.177 4.143 4.320 0.000 0.000 0.213 74 K C -0.953 175.708 176.600 0.102 0.000 1.050 74 K CA 1.709 58.080 56.287 0.141 0.000 0.932 74 K CB -1.417 31.124 32.500 0.068 0.000 0.717 74 K HN 0.438 nan 8.250 nan 0.000 0.462 75 P HA -0.081 nan 4.420 nan 0.000 0.206 75 P C 1.502 178.788 177.300 -0.023 0.000 1.209 75 P CA 1.839 64.949 63.100 0.017 0.000 0.923 75 P CB -0.203 31.506 31.700 0.015 0.000 0.761 76 S N -1.246 114.430 115.700 -0.039 0.000 2.595 76 S HA -0.097 4.373 4.470 0.000 0.000 0.235 76 S C 0.386 174.849 174.600 -0.229 0.000 0.974 76 S CA 0.427 58.570 58.200 -0.095 0.000 0.942 76 S CB -1.492 61.675 63.200 -0.055 0.000 0.766 76 S HN 0.123 nan 8.310 nan 0.000 0.536 77 N N 1.708 120.212 118.700 -0.326 0.000 2.708 77 N HA -0.120 4.620 4.740 0.000 0.000 0.255 77 N C -0.481 174.457 175.510 -0.953 0.000 1.046 77 N CA 1.453 53.956 53.050 -0.911 0.000 0.715 77 N CB -2.165 35.861 38.487 -0.768 0.000 0.895 77 N HN 0.900 nan 8.380 nan 0.000 0.545 78 T N -3.244 110.933 114.554 -0.628 0.000 2.881 78 T HA 0.807 5.157 4.350 0.000 0.000 0.290 78 T C -0.101 174.386 174.700 -0.356 0.000 1.000 78 T CA -0.521 61.273 62.100 -0.509 0.000 0.978 78 T CB 2.584 71.154 68.868 -0.498 0.000 0.997 78 T HN 0.428 nan 8.240 nan 0.000 0.443 79 A N 2.541 125.225 122.820 -0.227 0.000 2.312 79 A HA 0.793 5.113 4.320 0.000 0.000 0.326 79 A C -1.435 176.139 177.584 -0.016 0.000 1.172 79 A CA -0.820 51.270 52.037 0.088 0.000 0.821 79 A CB 0.554 19.746 19.000 0.320 0.000 1.166 79 A HN 0.829 nan 8.150 nan 0.000 0.493 80 Y N 0.526 120.977 120.300 0.251 0.000 2.391 80 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 80 Y C -0.004 175.815 175.900 -0.136 0.000 0.965 80 Y CA -0.486 57.662 58.100 0.080 0.000 1.067 80 Y CB 2.291 40.764 38.460 0.022 0.000 1.199 80 Y HN 0.733 nan 8.280 nan 0.000 0.450 81 M N 3.783 123.203 119.600 -0.300 0.000 2.321 81 M HA 0.470 4.950 4.480 0.000 0.000 0.315 81 M C -1.637 174.437 176.300 -0.376 0.000 1.052 81 M CA -0.529 54.405 55.300 -0.611 0.000 0.936 81 M CB 1.908 33.613 32.600 -1.492 0.000 1.639 81 M HN 0.821 nan 8.290 nan 0.000 0.433 82 Q N 4.825 124.478 119.800 -0.245 0.000 2.340 82 Q HA 0.628 4.968 4.340 0.000 0.000 0.268 82 Q C -2.073 173.831 176.000 -0.160 0.000 1.031 82 Q CA -0.693 55.003 55.803 -0.179 0.000 0.804 82 Q CB 1.885 30.556 28.738 -0.111 0.000 1.286 82 Q HN 0.815 nan 8.270 nan 0.000 0.448 83 L N 2.602 123.725 121.223 -0.167 0.000 2.317 83 L HA 0.627 4.967 4.340 0.000 0.000 0.281 83 L C -0.332 176.497 176.870 -0.069 0.000 1.024 83 L CA -0.735 54.035 54.840 -0.116 0.000 0.810 83 L CB 1.807 43.768 42.059 -0.162 0.000 1.240 83 L HN 0.691 nan 8.230 nan 0.000 0.427 84 S N -0.344 115.335 115.700 -0.034 0.000 2.600 84 S HA 0.540 5.010 4.470 0.000 0.000 0.300 84 S C 0.028 174.625 174.600 -0.005 0.000 1.087 84 S CA -0.775 57.411 58.200 -0.024 0.000 0.965 84 S CB 1.774 64.957 63.200 -0.027 0.000 1.089 84 S HN 0.590 nan 8.310 nan 0.000 0.496 85 S N 0.909 116.607 115.700 -0.004 0.000 3.631 85 S HA -0.097 4.373 4.470 0.000 0.000 0.366 85 S C 0.117 174.729 174.600 0.019 0.000 0.993 85 S CA -0.011 58.193 58.200 0.006 0.000 1.167 85 S CB -1.583 61.619 63.200 0.003 0.000 0.909 85 S HN 0.642 nan 8.310 nan 0.000 0.478 86 L N 1.914 123.149 121.223 0.021 0.000 2.485 86 L HA 0.363 4.703 4.340 0.000 0.000 0.275 86 L C 1.403 178.302 176.870 0.048 0.000 1.207 86 L CA 1.074 55.937 54.840 0.039 0.000 0.855 86 L CB -0.183 41.896 42.059 0.034 0.000 1.114 86 L HN 0.707 nan 8.230 nan 0.000 0.485 87 T N -2.040 112.552 114.554 0.064 0.000 2.742 87 T HA 0.334 4.684 4.350 0.000 0.000 0.282 87 T C 1.116 175.864 174.700 0.080 0.000 1.025 87 T CA 0.019 62.156 62.100 0.062 0.000 1.020 87 T CB 1.243 70.141 68.868 0.051 0.000 1.317 87 T HN 0.509 nan 8.240 nan 0.000 0.538 88 S N 0.163 115.908 115.700 0.076 0.000 2.400 88 S HA -0.219 4.251 4.470 0.000 0.000 0.232 88 S C 1.721 176.377 174.600 0.093 0.000 1.025 88 S CA 1.691 59.943 58.200 0.087 0.000 0.993 88 S CB -0.980 62.266 63.200 0.076 0.000 0.808 88 S HN 0.961 nan 8.310 nan 0.000 0.478 89 E N 1.885 122.136 120.200 0.086 0.000 2.204 89 E HA -0.127 4.223 4.350 0.000 0.000 0.194 89 E C 1.134 177.813 176.600 0.131 0.000 0.989 89 E CA 1.412 57.868 56.400 0.093 0.000 0.824 89 E CB -0.583 29.162 29.700 0.074 0.000 0.756 89 E HN 0.415 nan 8.360 nan 0.000 0.477 90 D N 0.565 121.053 120.400 0.146 0.000 2.312 90 D HA 0.009 4.649 4.640 0.000 0.000 0.211 90 D C -0.034 176.411 176.300 0.242 0.000 0.964 90 D CA 0.481 54.609 54.000 0.212 0.000 0.877 90 D CB -0.084 40.819 40.800 0.172 0.000 0.924 90 D HN 0.062 nan 8.370 nan 0.000 0.515 91 S N 0.416 116.217 115.700 0.170 0.000 2.498 91 S HA 0.450 4.920 4.470 0.000 0.000 0.281 91 S C 0.279 174.946 174.600 0.113 0.000 1.265 91 S CA -0.184 58.109 58.200 0.156 0.000 1.071 91 S CB 0.893 64.165 63.200 0.120 0.000 0.894 91 S HN 0.338 nan 8.310 nan 0.000 0.491 92 A N 3.359 126.238 122.820 0.099 0.000 2.438 92 A HA 0.631 4.951 4.320 0.000 0.000 0.301 92 A C -1.456 176.030 177.584 -0.163 0.000 1.101 92 A CA -0.706 51.271 52.037 -0.101 0.000 0.621 92 A CB 0.603 19.429 19.000 -0.290 0.000 1.350 92 A HN 0.515 nan 8.150 nan 0.000 0.496 93 V N 0.762 120.494 119.914 -0.303 0.000 2.427 93 V HA 0.523 4.643 4.120 0.000 0.000 0.286 93 V C -1.283 174.489 176.094 -0.537 0.000 1.034 93 V CA -0.154 61.964 62.300 -0.303 0.000 0.893 93 V CB 0.838 32.463 31.823 -0.330 0.000 0.982 93 V HN 0.645 nan 8.190 nan 0.000 0.452 94 Y N 4.018 124.202 120.300 -0.193 0.000 2.352 94 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 94 Y C -0.479 175.398 175.900 -0.039 0.000 0.992 94 Y CA -0.666 57.413 58.100 -0.035 0.000 1.100 94 Y CB 1.421 39.954 38.460 0.121 0.000 1.192 94 Y HN 0.520 nan 8.280 nan 0.000 0.458 95 Y N 1.620 122.131 120.300 0.351 0.000 2.429 95 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 95 Y C -0.127 175.731 175.900 -0.070 0.000 1.004 95 Y CA -1.676 56.551 58.100 0.212 0.000 1.075 95 Y CB 1.521 40.198 38.460 0.362 0.000 1.214 95 Y HN 0.710 nan 8.280 nan 0.000 0.455 96 c N 0.790 119.254 118.600 -0.226 0.000 2.345 96 c HA 0.939 5.509 4.570 0.000 0.000 0.323 96 c C 0.104 173.920 174.090 -0.457 0.000 1.276 96 c CA -0.559 55.276 56.329 -0.823 0.000 1.543 96 c CB 0.054 41.714 42.510 -1.416 0.000 2.211 96 c HN 0.969 nan 8.230 nan 0.000 0.493 97 T N 1.146 115.395 114.554 -0.508 0.000 2.916 97 T HA 0.584 4.934 4.350 0.000 0.000 0.292 97 T C -0.398 174.149 174.700 -0.255 0.000 1.064 97 T CA -0.625 61.172 62.100 -0.505 0.000 1.011 97 T CB 1.530 69.717 68.868 -1.135 0.000 1.152 97 T HN 1.050 nan 8.240 nan 0.000 0.510 98 R N 0.436 120.831 120.500 -0.175 0.000 2.649 98 R HA 0.326 4.666 4.340 0.000 0.000 0.270 98 R C 1.995 178.306 176.300 0.019 0.000 1.105 98 R CA -0.554 55.491 56.100 -0.091 0.000 1.193 98 R CB 0.439 30.602 30.300 -0.228 0.000 1.120 98 R HN 0.916 nan 8.270 nan 0.000 0.561 99 R N 0.635 121.180 120.500 0.075 0.000 2.162 99 R HA -0.213 4.127 4.340 0.000 0.000 0.245 99 R C 0.261 176.656 176.300 0.158 0.000 1.129 99 R CA 2.594 58.780 56.100 0.143 0.000 0.940 99 R CB -0.197 30.235 30.300 0.222 0.000 0.875 99 R HN 0.651 nan 8.270 nan 0.000 0.437 100 D N 0.104 120.535 120.400 0.051 0.000 2.395 100 D HA 0.050 4.690 4.640 0.000 0.000 0.226 100 D C 0.161 176.442 176.300 -0.032 0.000 1.146 100 D CA 0.096 54.096 54.000 -0.001 0.000 0.830 100 D CB 0.187 40.989 40.800 0.003 0.000 0.958 100 D HN 0.321 nan 8.370 nan 0.000 0.501 101 M N 1.451 121.013 119.600 -0.063 0.000 2.210 101 M HA -0.215 4.265 4.480 0.000 0.000 0.198 101 M C 0.177 176.535 176.300 0.097 0.000 0.319 101 M CA 0.536 55.767 55.300 -0.115 0.000 0.399 101 M CB -0.766 31.779 32.600 -0.091 0.000 1.227 101 M HN 0.120 nan 8.290 nan 0.000 0.931 102 D N -0.880 119.515 120.400 -0.009 0.000 2.327 102 D HA 0.016 4.656 4.640 0.000 0.000 0.205 102 D C 0.050 176.155 176.300 -0.325 0.000 0.989 102 D CA 1.052 54.958 54.000 -0.157 0.000 0.873 102 D CB 0.086 40.732 40.800 -0.256 0.000 0.955 102 D HN 0.553 nan 8.370 nan 0.000 0.515 103 Y N -0.711 119.600 120.300 0.019 0.000 2.361 103 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 103 Y C -0.677 175.266 175.900 0.072 0.000 0.965 103 Y CA -1.233 56.889 58.100 0.036 0.000 1.091 103 Y CB 1.298 39.679 38.460 -0.133 0.000 1.182 103 Y HN -0.233 nan 8.280 nan 0.000 0.450 104 W N 0.844 122.143 121.300 -0.002 0.000 2.850 104 W HA 0.758 5.418 4.660 0.000 0.000 0.349 104 W C 0.346 176.871 176.519 0.009 0.000 1.133 104 W CA -1.239 56.081 57.345 -0.041 0.000 1.117 104 W CB 1.117 30.479 29.460 -0.164 0.000 1.442 104 W HN 0.635 nan 8.180 nan 0.000 0.575 105 G N -0.228 108.751 108.800 0.298 0.000 2.535 105 G HA2 0.497 4.457 3.960 0.000 0.000 0.303 105 G HA3 0.497 4.457 3.960 0.000 0.000 0.303 105 G C 0.306 175.400 174.900 0.322 0.000 1.237 105 G CA -0.170 45.070 45.100 0.233 0.000 0.986 105 G HN 0.669 nan 8.290 nan 0.000 0.494 106 A N -1.389 121.576 122.820 0.242 0.000 2.167 106 A HA 0.526 4.846 4.320 0.000 0.000 0.214 106 A C 1.479 179.253 177.584 0.317 0.000 1.151 106 A CA 1.415 53.598 52.037 0.243 0.000 0.735 106 A CB -0.912 18.172 19.000 0.138 0.000 0.802 106 A HN 2.550 nan 8.150 nan 0.000 0.467 107 G N -1.970 107.003 108.800 0.289 0.000 2.721 107 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 107 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 107 G C -0.412 174.505 174.900 0.028 0.000 1.236 107 G CA -0.312 44.813 45.100 0.042 0.000 0.786 107 G HN 0.619 nan 8.290 nan 0.000 0.616 108 T N 1.976 116.557 114.554 0.045 0.000 2.797 108 T HA 0.652 5.002 4.350 0.000 0.000 0.279 108 T C 0.417 175.166 174.700 0.081 0.000 0.991 108 T CA -0.028 62.123 62.100 0.085 0.000 0.979 108 T CB 1.422 70.372 68.868 0.138 0.000 0.943 108 T HN 0.772 nan 8.240 nan 0.000 0.444 109 T N 3.282 117.865 114.554 0.048 0.000 2.727 109 T HA 0.384 4.734 4.350 0.000 0.000 0.298 109 T C 0.077 174.823 174.700 0.078 0.000 0.942 109 T CA -0.467 61.660 62.100 0.044 0.000 0.997 109 T CB 0.345 69.212 68.868 -0.002 0.000 0.917 109 T HN 0.312 nan 8.240 nan 0.000 0.487 110 V N 4.719 124.724 119.914 0.151 0.000 2.328 110 V HA 0.356 4.476 4.120 0.000 0.000 0.278 110 V C 0.438 176.603 176.094 0.119 0.000 1.021 110 V CA -0.639 61.742 62.300 0.135 0.000 0.838 110 V CB 1.243 33.173 31.823 0.178 0.000 0.999 110 V HN 0.891 nan 8.190 nan 0.000 0.447 111 T N 4.748 119.344 114.554 0.069 0.000 2.770 111 T HA 0.451 4.801 4.350 0.000 0.000 0.283 111 T C -0.182 174.578 174.700 0.099 0.000 0.988 111 T CA -0.310 61.830 62.100 0.066 0.000 0.957 111 T CB 1.494 70.352 68.868 -0.017 0.000 0.930 111 T HN 0.316 nan 8.240 nan 0.000 0.443 112 V N 3.692 123.680 119.914 0.124 0.000 2.304 112 V HA 0.621 4.741 4.120 0.000 0.000 0.269 112 V C 0.186 176.376 176.094 0.160 0.000 1.036 112 V CA -0.306 62.069 62.300 0.125 0.000 0.840 112 V CB 0.858 32.744 31.823 0.104 0.000 1.036 112 V HN 0.890 nan 8.190 nan 0.000 0.466 113 S N 2.575 118.389 115.700 0.190 0.000 2.564 113 S HA 0.440 4.910 4.470 0.000 0.000 0.274 113 S C 0.964 175.644 174.600 0.132 0.000 1.124 113 S CA 0.102 58.424 58.200 0.204 0.000 0.869 113 S CB 2.263 65.708 63.200 0.408 0.000 1.105 113 S HN 0.802 nan 8.310 nan 0.000 0.472 114 S N 2.148 117.890 115.700 0.069 0.000 2.496 114 S HA 0.338 4.808 4.470 0.000 0.000 0.224 114 S C 1.024 175.628 174.600 0.006 0.000 0.996 114 S CA 0.287 58.507 58.200 0.033 0.000 0.927 114 S CB -0.450 62.758 63.200 0.012 0.000 0.774 114 S HN 1.032 nan 8.310 nan 0.000 0.524 115 A N 2.294 125.090 122.820 -0.040 0.000 2.409 115 A HA 0.571 4.891 4.320 0.000 0.000 0.246 115 A C 0.649 178.220 177.584 -0.022 0.000 1.099 115 A CA 0.090 52.033 52.037 -0.158 0.000 0.789 115 A CB 0.034 18.718 19.000 -0.526 0.000 1.053 115 A HN 0.752 nan 8.150 nan 0.000 0.503 116 S N -0.653 115.028 115.700 -0.032 0.000 2.648 116 S HA 0.618 5.088 4.470 0.000 0.000 0.305 116 S C 0.061 174.779 174.600 0.197 0.000 1.094 116 S CA 0.082 58.338 58.200 0.092 0.000 0.983 116 S CB 1.287 64.515 63.200 0.047 0.000 1.101 116 S HN 1.175 nan 8.310 nan 0.000 0.514 117 T N 0.498 115.192 114.554 0.234 0.000 2.856 117 T HA 0.306 4.656 4.350 0.000 0.000 0.306 117 T C -0.495 174.343 174.700 0.230 0.000 1.062 117 T CA -0.050 62.225 62.100 0.293 0.000 1.083 117 T CB -0.072 68.882 68.868 0.142 0.000 0.984 117 T HN 0.777 nan 8.240 nan 0.000 0.542 118 K N 2.019 122.608 120.400 0.316 0.000 2.553 118 K HA 0.535 4.856 4.320 0.000 0.000 0.250 118 K C -0.074 176.738 176.600 0.353 0.000 0.953 118 K CA -0.773 55.669 56.287 0.258 0.000 0.800 118 K CB 1.253 33.889 32.500 0.228 0.000 1.243 118 K HN 0.798 nan 8.250 nan 0.000 0.435 119 G N 4.184 113.132 108.800 0.246 0.000 2.442 119 G HA2 0.269 4.229 3.960 0.000 0.000 0.249 119 G HA3 0.269 4.229 3.960 0.000 0.000 0.249 119 G C -2.341 172.708 174.900 0.247 0.000 1.263 119 G CA -0.918 44.361 45.100 0.299 0.000 0.846 119 G HN 0.449 nan 8.290 nan 0.000 0.555 120 P HA 0.204 nan 4.420 nan 0.000 0.278 120 P C -0.172 177.120 177.300 -0.014 0.000 1.238 120 P CA -0.274 62.896 63.100 0.116 0.000 0.794 120 P CB 1.584 33.270 31.700 -0.024 0.000 0.955 121 S N 0.443 116.089 115.700 -0.089 0.000 2.646 121 S HA 0.471 4.941 4.470 0.000 0.000 0.276 121 S C -0.314 173.966 174.600 -0.533 0.000 1.222 121 S CA -0.566 57.446 58.200 -0.313 0.000 1.014 121 S CB 0.688 63.668 63.200 -0.367 0.000 0.991 121 S HN 0.261 nan 8.310 nan 0.000 0.533 122 V N 3.520 123.022 119.914 -0.687 0.000 2.482 122 V HA 0.501 4.621 4.120 0.000 0.000 0.295 122 V C -1.500 174.256 176.094 -0.564 0.000 1.026 122 V CA -0.593 61.388 62.300 -0.531 0.000 0.856 122 V CB 0.867 32.536 31.823 -0.257 0.000 1.001 122 V HN 0.711 nan 8.190 nan 0.000 0.424 123 F N 6.025 126.001 119.950 0.044 0.000 2.495 123 F HA 0.675 5.202 4.527 0.000 0.000 0.327 123 F C -2.205 173.633 175.800 0.063 0.000 1.103 123 F CA -3.098 54.931 58.000 0.049 0.000 0.949 123 F CB 1.949 40.979 39.000 0.050 0.000 1.142 123 F HN 0.251 nan 8.300 nan 0.000 0.457 124 P HA 0.248 nan 4.420 nan 0.000 0.286 124 P C -0.913 176.495 177.300 0.180 0.000 1.269 124 P CA -0.204 63.013 63.100 0.195 0.000 0.787 124 P CB 1.330 33.130 31.700 0.167 0.000 0.920 125 L N 2.830 124.161 121.223 0.179 0.000 2.302 125 L HA 0.387 4.727 4.340 0.000 0.000 0.285 125 L C 1.096 178.034 176.870 0.114 0.000 1.090 125 L CA -0.806 54.117 54.840 0.138 0.000 0.866 125 L CB 0.332 42.476 42.059 0.142 0.000 1.244 125 L HN 0.379 nan 8.230 nan 0.000 0.435 126 A N 5.368 128.244 122.820 0.093 0.000 2.511 126 A HA 0.370 4.690 4.320 0.000 0.000 0.242 126 A C -2.180 175.434 177.584 0.050 0.000 1.069 126 A CA -0.847 51.236 52.037 0.077 0.000 0.763 126 A CB -0.399 18.640 19.000 0.067 0.000 1.001 126 A HN 0.431 nan 8.150 nan 0.000 0.498 127 P HA 0.145 nan 4.420 nan 0.000 0.271 127 P C -0.558 176.753 177.300 0.018 0.000 1.233 127 P CA 0.326 63.433 63.100 0.011 0.000 0.764 127 P CB 0.757 32.458 31.700 0.002 0.000 0.825 128 S N 2.273 117.980 115.700 0.012 0.000 2.485 128 S HA 0.060 4.530 4.470 0.000 0.000 0.312 128 S C 1.263 175.868 174.600 0.009 0.000 1.102 128 S CA -0.156 58.053 58.200 0.014 0.000 1.066 128 S CB -0.167 63.040 63.200 0.012 0.000 1.102 128 S HN 0.310 nan 8.310 nan 0.000 0.519 129 S N 3.188 118.895 115.700 0.013 0.000 2.559 129 S HA -0.097 4.373 4.470 0.000 0.000 0.250 129 S C 1.428 176.033 174.600 0.009 0.000 0.977 129 S CA 1.107 59.314 58.200 0.012 0.000 0.958 129 S CB -0.014 63.196 63.200 0.016 0.000 0.751 129 S HN 0.631 nan 8.310 nan 0.000 0.534 130 K N -0.727 119.678 120.400 0.008 0.000 2.511 130 K HA 0.257 4.577 4.320 0.000 0.000 0.206 130 K C 0.712 177.315 176.600 0.005 0.000 1.333 130 K CA 0.148 56.439 56.287 0.006 0.000 0.957 130 K CB 0.569 33.073 32.500 0.007 0.000 1.172 130 K HN -0.021 nan 8.250 nan 0.000 0.547 131 S N 1.182 116.885 115.700 0.006 0.000 2.588 131 S HA 0.145 4.615 4.470 0.000 0.000 0.245 131 S C -0.431 174.171 174.600 0.004 0.000 1.021 131 S CA -0.074 58.129 58.200 0.005 0.000 1.006 131 S CB 0.739 63.943 63.200 0.006 0.000 0.830 131 S HN 0.070 nan 8.310 nan 0.000 0.468 132 T N 1.142 115.696 114.554 0.001 0.000 3.686 132 T HA 0.279 4.629 4.350 0.000 0.000 0.248 132 T C -0.345 174.350 174.700 -0.008 0.000 1.090 132 T CA -0.302 61.795 62.100 -0.005 0.000 1.659 132 T CB 0.732 69.594 68.868 -0.010 0.000 0.780 132 T HN 0.066 nan 8.240 nan 0.000 0.632 133 S N 0.101 115.799 115.700 -0.005 0.000 2.801 133 S HA 0.870 5.340 4.470 0.000 0.000 0.312 133 S C 1.087 175.683 174.600 -0.006 0.000 1.112 133 S CA -0.001 58.196 58.200 -0.005 0.000 0.943 133 S CB 1.561 64.760 63.200 -0.001 0.000 1.269 133 S HN 0.959 nan 8.310 nan 0.000 0.558 134 G N -0.864 107.933 108.800 -0.005 0.000 2.145 134 G HA2 0.287 4.247 3.960 0.000 0.000 0.145 134 G HA3 0.287 4.247 3.960 0.000 0.000 0.145 134 G C 0.878 175.774 174.900 -0.007 0.000 1.017 134 G CA 0.379 45.476 45.100 -0.005 0.000 0.682 134 G HN 1.836 nan 8.290 nan 0.000 0.504 135 G N -1.566 107.229 108.800 -0.007 0.000 2.299 135 G HA2 0.124 4.084 3.960 0.000 0.000 0.237 135 G HA3 0.124 4.084 3.960 0.000 0.000 0.237 135 G C 0.968 175.861 174.900 -0.013 0.000 1.027 135 G CA 1.599 46.694 45.100 -0.007 0.000 0.619 135 G HN 2.612 nan 8.290 nan 0.000 0.513 136 T N -1.501 113.042 114.554 -0.019 0.000 2.908 136 T HA 0.898 5.248 4.350 0.000 0.000 0.290 136 T C -0.265 174.411 174.700 -0.040 0.000 1.034 136 T CA 0.622 62.703 62.100 -0.032 0.000 1.010 136 T CB 2.204 71.049 68.868 -0.038 0.000 1.068 136 T HN 1.849 nan 8.240 nan 0.000 0.481 137 A N 1.506 124.289 122.820 -0.062 0.000 2.355 137 A HA 0.919 5.239 4.320 0.000 0.000 0.324 137 A C 0.017 177.530 177.584 -0.118 0.000 1.117 137 A CA -0.791 51.202 52.037 -0.073 0.000 0.785 137 A CB 1.122 20.083 19.000 -0.065 0.000 1.254 137 A HN 1.522 nan 8.150 nan 0.000 0.453 138 A N 1.209 123.973 122.820 -0.094 0.000 2.317 138 A HA 0.800 5.120 4.320 0.000 0.000 0.327 138 A C -0.597 176.920 177.584 -0.111 0.000 1.178 138 A CA -0.379 51.593 52.037 -0.108 0.000 0.817 138 A CB 0.460 19.436 19.000 -0.040 0.000 1.189 138 A HN 2.088 nan 8.150 nan 0.000 0.489 139 L N -0.345 120.776 121.223 -0.169 0.000 2.568 139 L HA 1.070 5.410 4.340 0.000 0.000 0.257 139 L C -0.148 176.668 176.870 -0.088 0.000 1.024 139 L CA 0.168 54.937 54.840 -0.119 0.000 0.854 139 L CB 1.507 43.448 42.059 -0.196 0.000 1.460 139 L HN 1.420 nan 8.230 nan 0.000 0.409 140 G N -1.011 107.861 108.800 0.119 0.000 2.427 140 G HA2 0.551 4.511 3.960 0.000 0.000 0.306 140 G HA3 0.551 4.511 3.960 0.000 0.000 0.306 140 G C -1.981 173.191 174.900 0.454 0.000 1.280 140 G CA -0.263 45.055 45.100 0.362 0.000 0.837 140 G HN 0.830 nan 8.290 nan 0.000 0.482 141 c N -0.477 118.383 118.600 0.433 0.000 2.498 141 c HA 0.748 5.318 4.570 0.000 0.000 0.316 141 c C -0.423 173.778 174.090 0.185 0.000 1.209 141 c CA -0.528 55.933 56.329 0.220 0.000 1.518 141 c CB 0.787 43.307 42.510 0.017 0.000 2.147 141 c HN 0.778 nan 8.230 nan 0.000 0.483 142 L N 4.236 125.555 121.223 0.160 0.000 2.282 142 L HA 0.712 5.052 4.340 0.000 0.000 0.288 142 L C -0.621 176.296 176.870 0.080 0.000 1.033 142 L CA 0.181 55.120 54.840 0.165 0.000 0.807 142 L CB 1.272 43.475 42.059 0.240 0.000 1.209 142 L HN 0.502 nan 8.230 nan 0.000 0.423 143 V N 5.945 125.912 119.914 0.090 0.000 2.293 143 V HA 0.450 4.570 4.120 0.000 0.000 0.275 143 V C -0.078 176.119 176.094 0.173 0.000 1.021 143 V CA -0.638 61.692 62.300 0.051 0.000 0.815 143 V CB 0.912 32.751 31.823 0.026 0.000 1.025 143 V HN 0.760 nan 8.190 nan 0.000 0.448 144 K N 3.268 123.734 120.400 0.110 0.000 2.316 144 K HA 0.467 4.787 4.320 0.000 0.000 0.251 144 K C -0.949 175.749 176.600 0.163 0.000 0.934 144 K CA -0.508 55.878 56.287 0.165 0.000 0.802 144 K CB 1.261 33.894 32.500 0.221 0.000 1.171 144 K HN 0.617 nan 8.250 nan 0.000 0.426 145 D N 2.427 122.895 120.400 0.113 0.000 3.026 145 D HA -0.204 4.436 4.640 0.000 0.000 0.248 145 D C -1.286 175.122 176.300 0.180 0.000 1.100 145 D CA 1.227 55.282 54.000 0.091 0.000 0.855 145 D CB -1.416 39.450 40.800 0.110 0.000 1.011 145 D HN 0.521 nan 8.370 nan 0.000 0.423 146 Y N -1.245 119.133 120.300 0.130 0.000 2.605 146 Y HA 0.831 5.381 4.550 0.000 0.000 0.343 146 Y C -1.141 174.960 175.900 0.336 0.000 1.036 146 Y CA -1.833 56.364 58.100 0.162 0.000 1.065 146 Y CB 1.671 40.082 38.460 -0.082 0.000 1.288 146 Y HN 0.003 nan 8.280 nan 0.000 0.481 147 F N 3.169 123.409 119.950 0.484 0.000 2.669 147 F HA 0.669 5.196 4.527 0.000 0.000 0.315 147 F C -3.176 172.913 175.800 0.481 0.000 1.109 147 F CA -1.747 56.510 58.000 0.428 0.000 1.028 147 F CB 2.332 41.448 39.000 0.193 0.000 1.287 147 F HN 0.478 nan 8.300 nan 0.000 0.452 148 P HA 0.278 nan 4.420 nan 0.000 0.325 148 P C -1.042 176.238 177.300 -0.032 0.000 1.298 148 P CA -0.263 62.421 63.100 -0.693 0.000 0.771 148 P CB 1.258 32.406 31.700 -0.920 0.000 1.389 149 E N 0.270 120.330 120.200 -0.233 0.000 2.408 149 E HA 0.216 4.566 4.350 0.000 0.000 0.259 149 E C -1.827 174.737 176.600 -0.061 0.000 1.110 149 E CA -0.817 55.458 56.400 -0.209 0.000 0.929 149 E CB -0.230 29.228 29.700 -0.404 0.000 0.971 149 E HN 0.431 nan 8.360 nan 0.000 0.438 150 P HA 0.368 nan 4.420 nan 0.000 0.292 150 P C -1.282 175.936 177.300 -0.136 0.000 1.311 150 P CA -0.701 62.349 63.100 -0.084 0.000 0.995 150 P CB 1.994 33.655 31.700 -0.066 0.000 1.387 151 V N 0.370 120.125 119.914 -0.265 0.000 2.638 151 V HA 0.568 4.688 4.120 0.000 0.000 0.306 151 V C -0.546 175.426 176.094 -0.203 0.000 1.052 151 V CA -0.344 61.732 62.300 -0.373 0.000 0.885 151 V CB 1.862 33.162 31.823 -0.871 0.000 0.999 151 V HN 0.879 nan 8.190 nan 0.000 0.424 152 T N 3.385 117.855 114.554 -0.140 0.000 2.859 152 T HA 0.743 5.093 4.350 0.000 0.000 0.281 152 T C -0.794 173.841 174.700 -0.109 0.000 1.005 152 T CA -0.657 61.389 62.100 -0.090 0.000 1.025 152 T CB 1.570 70.405 68.868 -0.055 0.000 0.977 152 T HN 1.180 nan 8.240 nan 0.000 0.458 153 V N 2.746 122.607 119.914 -0.089 0.000 2.524 153 V HA 0.757 4.877 4.120 0.000 0.000 0.297 153 V C -0.524 175.504 176.094 -0.111 0.000 1.035 153 V CA -0.119 62.097 62.300 -0.140 0.000 0.867 153 V CB 1.516 33.244 31.823 -0.158 0.000 1.004 153 V HN 1.411 nan 8.190 nan 0.000 0.426 154 S N 5.126 120.733 115.700 -0.155 0.000 2.638 154 S HA 0.838 5.308 4.470 0.000 0.000 0.302 154 S C -1.282 173.219 174.600 -0.164 0.000 1.096 154 S CA -0.760 57.411 58.200 -0.049 0.000 0.953 154 S CB 1.694 64.895 63.200 0.002 0.000 1.107 154 S HN 0.772 nan 8.310 nan 0.000 0.503 155 W N 0.663 121.970 121.300 0.012 0.000 2.551 155 W HA 0.545 5.205 4.660 0.000 0.000 0.330 155 W C 0.262 176.802 176.519 0.036 0.000 1.063 155 W CA -0.435 56.930 57.345 0.034 0.000 1.222 155 W CB 0.312 29.802 29.460 0.050 0.000 1.349 155 W HN 0.923 nan 8.180 nan 0.000 0.536 156 N N 2.509 121.364 118.700 0.258 0.000 2.686 156 N HA -0.259 4.481 4.740 0.000 0.000 0.261 156 N C 0.023 175.587 175.510 0.089 0.000 1.001 156 N CA 0.772 53.912 53.050 0.151 0.000 0.764 156 N CB -0.758 37.826 38.487 0.161 0.000 0.898 156 N HN 0.581 nan 8.380 nan 0.000 0.544 157 S N -1.562 114.166 115.700 0.047 0.000 3.477 157 S HA -0.232 4.238 4.470 0.000 0.000 0.357 157 S C 1.451 176.072 174.600 0.036 0.000 1.083 157 S CA 1.568 59.782 58.200 0.023 0.000 1.042 157 S CB -1.509 61.700 63.200 0.014 0.000 0.911 157 S HN 1.214 nan 8.310 nan 0.000 0.490 158 G N -0.567 108.271 108.800 0.063 0.000 2.176 158 G HA2 -0.177 3.783 3.960 0.000 0.000 0.253 158 G HA3 -0.177 3.783 3.960 0.000 0.000 0.253 158 G C 0.864 175.803 174.900 0.065 0.000 0.979 158 G CA 0.877 46.015 45.100 0.063 0.000 0.641 158 G HN 1.645 nan 8.290 nan 0.000 0.530 159 A N -0.959 121.903 122.820 0.069 0.000 2.014 159 A HA 0.547 4.867 4.320 0.000 0.000 0.218 159 A C 1.192 178.816 177.584 0.066 0.000 1.163 159 A CA 1.710 53.780 52.037 0.055 0.000 0.652 159 A CB 0.054 19.081 19.000 0.046 0.000 0.808 159 A HN 1.348 nan 8.150 nan 0.000 0.449 160 L N 0.483 121.770 121.223 0.107 0.000 2.287 160 L HA 0.553 4.893 4.340 0.000 0.000 0.287 160 L C 0.661 177.586 176.870 0.092 0.000 1.022 160 L CA 0.996 55.897 54.840 0.102 0.000 0.814 160 L CB 1.705 43.859 42.059 0.158 0.000 1.217 160 L HN 0.223 nan 8.230 nan 0.000 0.420 161 T N -1.524 113.048 114.554 0.030 0.000 3.186 161 T HA 0.278 4.628 4.350 0.000 0.000 0.292 161 T C 0.439 175.111 174.700 -0.048 0.000 0.915 161 T CA -0.066 62.042 62.100 0.012 0.000 0.902 161 T CB -0.116 68.765 68.868 0.022 0.000 1.192 161 T HN 0.415 nan 8.240 nan 0.000 0.563 162 S N 1.029 116.687 115.700 -0.070 0.000 2.480 162 S HA 0.594 5.064 4.470 0.000 0.000 0.286 162 S C 1.294 175.786 174.600 -0.181 0.000 1.180 162 S CA 0.250 58.387 58.200 -0.105 0.000 1.075 162 S CB 0.917 64.075 63.200 -0.071 0.000 0.996 162 S HN 1.076 nan 8.310 nan 0.000 0.487 163 G N 1.801 110.452 108.800 -0.248 0.000 2.157 163 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 163 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 163 G C 0.038 174.622 174.900 -0.527 0.000 0.979 163 G CA -0.068 44.811 45.100 -0.368 0.000 0.650 163 G HN 0.685 nan 8.290 nan 0.000 0.529 164 V N 0.916 120.575 119.914 -0.424 0.000 2.498 164 V HA 0.522 4.642 4.120 0.000 0.000 0.279 164 V C 0.280 176.166 176.094 -0.347 0.000 1.048 164 V CA -0.204 61.883 62.300 -0.356 0.000 0.967 164 V CB 1.143 32.877 31.823 -0.149 0.000 0.988 164 V HN 0.414 nan 8.190 nan 0.000 0.473 165 H N 1.788 120.759 119.070 -0.164 0.000 2.906 165 H HA 0.385 4.941 4.556 0.000 0.000 0.324 165 H C -0.422 174.723 175.328 -0.305 0.000 0.973 165 H CA -0.476 55.395 56.048 -0.295 0.000 1.321 165 H CB 1.523 31.022 29.762 -0.438 0.000 1.535 165 H HN 0.582 nan 8.280 nan 0.000 0.518 166 T N 4.668 119.163 114.554 -0.099 0.000 2.770 166 T HA 0.202 4.552 4.350 0.000 0.000 0.297 166 T C -0.146 174.491 174.700 -0.104 0.000 0.997 166 T CA -0.561 61.529 62.100 -0.018 0.000 0.949 166 T CB -0.098 68.807 68.868 0.062 0.000 0.941 166 T HN 0.224 nan 8.240 nan 0.000 0.457 167 F N 4.239 124.249 119.950 0.100 0.000 2.450 167 F HA 0.331 4.858 4.527 0.000 0.000 0.339 167 F C -1.520 174.316 175.800 0.059 0.000 1.146 167 F CA -2.005 56.035 58.000 0.066 0.000 1.267 167 F CB -0.064 38.975 39.000 0.064 0.000 1.178 167 F HN 0.355 nan 8.300 nan 0.000 0.585 168 P HA 0.163 nan 4.420 nan 0.000 0.269 168 P C -0.997 176.396 177.300 0.154 0.000 1.215 168 P CA -0.275 62.912 63.100 0.145 0.000 0.780 168 P CB 0.515 32.285 31.700 0.116 0.000 0.898 169 A N 2.273 125.159 122.820 0.110 0.000 2.445 169 A HA 0.363 4.683 4.320 0.000 0.000 0.242 169 A C -0.253 177.415 177.584 0.140 0.000 1.075 169 A CA -0.013 52.099 52.037 0.125 0.000 0.777 169 A CB -0.013 19.018 19.000 0.051 0.000 1.013 169 A HN 0.371 nan 8.150 nan 0.000 0.493 170 V N 2.940 122.947 119.914 0.154 0.000 2.495 170 V HA 0.315 4.435 4.120 0.000 0.000 0.298 170 V C -0.488 175.698 176.094 0.155 0.000 1.031 170 V CA -0.642 61.739 62.300 0.134 0.000 0.871 170 V CB 1.475 33.340 31.823 0.070 0.000 0.988 170 V HN 0.793 nan 8.190 nan 0.000 0.432 171 L N 5.778 127.078 121.223 0.129 0.000 2.283 171 L HA 0.433 4.773 4.340 0.000 0.000 0.287 171 L C 0.391 177.215 176.870 -0.078 0.000 1.073 171 L CA 0.395 55.197 54.840 -0.062 0.000 0.822 171 L CB 0.757 42.744 42.059 -0.121 0.000 1.186 171 L HN 0.746 nan 8.230 nan 0.000 0.436 172 Q N 2.063 121.798 119.800 -0.108 0.000 2.414 172 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 172 Q C 1.286 177.237 176.000 -0.081 0.000 1.058 172 Q CA 0.301 56.062 55.803 -0.070 0.000 1.025 172 Q CB 0.317 29.020 28.738 -0.058 0.000 1.196 172 Q HN 0.792 nan 8.270 nan 0.000 0.586 173 S N -0.428 115.239 115.700 -0.056 0.000 2.402 173 S HA -0.184 4.286 4.470 0.000 0.000 0.229 173 S C 1.955 176.514 174.600 -0.068 0.000 1.021 173 S CA 1.225 59.392 58.200 -0.053 0.000 0.974 173 S CB -0.539 62.639 63.200 -0.036 0.000 0.800 173 S HN 0.687 nan 8.310 nan 0.000 0.484 174 S N 1.173 116.832 115.700 -0.069 0.000 2.465 174 S HA 0.205 4.675 4.470 0.000 0.000 0.241 174 S C 1.783 176.314 174.600 -0.114 0.000 1.000 174 S CA 1.068 59.223 58.200 -0.075 0.000 0.964 174 S CB -1.152 62.014 63.200 -0.057 0.000 0.763 174 S HN 1.655 nan 8.310 nan 0.000 0.512 175 G N 0.129 108.843 108.800 -0.144 0.000 2.175 175 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 175 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 175 G C -0.108 174.643 174.900 -0.248 0.000 0.982 175 G CA 0.186 45.167 45.100 -0.198 0.000 0.641 175 G HN 0.546 nan 8.290 nan 0.000 0.527 176 L N 0.121 121.223 121.223 -0.203 0.000 2.334 176 L HA 0.658 4.998 4.340 0.000 0.000 0.275 176 L C 0.384 177.068 176.870 -0.310 0.000 1.036 176 L CA -1.467 53.272 54.840 -0.170 0.000 0.807 176 L CB 0.899 42.918 42.059 -0.067 0.000 1.231 176 L HN 0.074 nan 8.230 nan 0.000 0.438 177 Y N 0.616 120.719 120.300 -0.329 0.000 2.299 177 Y HA 0.355 4.905 4.550 0.000 0.000 0.326 177 Y C 0.581 176.071 175.900 -0.684 0.000 1.164 177 Y CA 0.088 57.859 58.100 -0.548 0.000 1.234 177 Y CB 1.725 39.717 38.460 -0.779 0.000 1.219 177 Y HN 0.473 nan 8.280 nan 0.000 0.497 178 S N 3.608 119.235 115.700 -0.122 0.000 2.600 178 S HA 0.882 5.352 4.470 0.000 0.000 0.300 178 S C -1.430 173.258 174.600 0.146 0.000 1.087 178 S CA -0.620 57.593 58.200 0.022 0.000 0.965 178 S CB 1.083 64.311 63.200 0.047 0.000 1.089 178 S HN 0.727 nan 8.310 nan 0.000 0.496 179 L N 1.789 123.142 121.223 0.216 0.000 2.794 179 L HA 0.715 5.055 4.340 0.000 0.000 0.261 179 L C -1.613 175.380 176.870 0.204 0.000 0.989 179 L CA -0.332 54.640 54.840 0.221 0.000 0.900 179 L CB 1.567 43.793 42.059 0.278 0.000 1.473 179 L HN 0.865 nan 8.230 nan 0.000 0.414 180 S N 0.846 116.690 115.700 0.240 0.000 2.595 180 S HA 0.806 5.276 4.470 0.000 0.000 0.281 180 S C -1.022 173.794 174.600 0.360 0.000 1.117 180 S CA -0.669 57.691 58.200 0.267 0.000 0.873 180 S CB 1.811 65.153 63.200 0.236 0.000 1.108 180 S HN 0.731 nan 8.310 nan 0.000 0.477 181 S N 0.782 116.694 115.700 0.354 0.000 2.733 181 S HA 0.645 5.115 4.470 0.000 0.000 0.294 181 S C -0.528 174.363 174.600 0.486 0.000 1.149 181 S CA -0.441 58.004 58.200 0.408 0.000 1.034 181 S CB 0.439 63.883 63.200 0.406 0.000 1.015 181 S HN 1.504 nan 8.310 nan 0.000 0.486 182 V N 2.735 122.831 119.914 0.303 0.000 3.177 182 V HA 1.026 5.146 4.120 0.000 0.000 0.319 182 V C -0.513 175.454 176.094 -0.211 0.000 1.125 182 V CA -0.610 61.754 62.300 0.107 0.000 1.029 182 V CB 1.659 33.587 31.823 0.175 0.000 1.119 182 V HN 0.812 nan 8.190 nan 0.000 0.452 183 V N 1.619 121.297 119.914 -0.394 0.000 2.852 183 V HA 0.660 4.780 4.120 0.000 0.000 0.300 183 V C -0.272 175.567 176.094 -0.426 0.000 1.205 183 V CA 0.517 62.489 62.300 -0.546 0.000 0.940 183 V CB 2.297 33.551 31.823 -0.948 0.000 1.047 183 V HN 1.551 nan 8.190 nan 0.000 0.429 184 T N 4.088 118.443 114.554 -0.331 0.000 2.837 184 T HA 0.825 5.175 4.350 0.000 0.000 0.285 184 T C -0.274 174.278 174.700 -0.246 0.000 0.984 184 T CA 0.006 61.962 62.100 -0.240 0.000 1.049 184 T CB 1.338 70.113 68.868 -0.155 0.000 0.947 184 T HN 1.833 nan 8.240 nan 0.000 0.472 185 V N -0.782 119.001 119.914 -0.219 0.000 3.206 185 V HA 0.783 4.903 4.120 0.000 0.000 0.305 185 V C -3.294 172.752 176.094 -0.080 0.000 1.257 185 V CA -3.239 58.967 62.300 -0.157 0.000 1.057 185 V CB 1.460 33.149 31.823 -0.222 0.000 1.075 185 V HN 0.636 nan 8.190 nan 0.000 0.443 186 P HA 0.267 nan 4.420 nan 0.000 0.267 186 P C 0.795 178.099 177.300 0.007 0.000 1.205 186 P CA 0.435 63.532 63.100 -0.005 0.000 0.765 186 P CB 0.968 32.677 31.700 0.014 0.000 0.828 187 S N 2.224 117.923 115.700 -0.002 0.000 2.365 187 S HA -0.194 4.276 4.470 0.000 0.000 0.225 187 S C 1.919 176.535 174.600 0.028 0.000 1.039 187 S CA 2.035 60.239 58.200 0.007 0.000 1.033 187 S CB -1.005 62.196 63.200 0.002 0.000 0.887 187 S HN 0.690 nan 8.310 nan 0.000 0.447 188 S N 2.093 117.807 115.700 0.024 0.000 2.462 188 S HA -0.149 4.321 4.470 0.000 0.000 0.243 188 S C 1.751 176.376 174.600 0.042 0.000 1.003 188 S CA 1.344 59.561 58.200 0.028 0.000 0.970 188 S CB -0.710 62.501 63.200 0.019 0.000 0.762 188 S HN 0.660 nan 8.310 nan 0.000 0.510 189 S N 1.017 116.757 115.700 0.066 0.000 2.524 189 S HA 0.270 4.740 4.470 0.000 0.000 0.216 189 S C 1.648 176.324 174.600 0.126 0.000 0.987 189 S CA -0.202 58.050 58.200 0.087 0.000 0.909 189 S CB -0.427 62.845 63.200 0.121 0.000 0.781 189 S HN 0.334 nan 8.310 nan 0.000 0.521 190 L N 1.897 123.207 121.223 0.145 0.000 2.189 190 L HA -0.025 4.315 4.340 0.000 0.000 0.214 190 L C 2.347 179.280 176.870 0.104 0.000 1.097 190 L CA 1.954 56.895 54.840 0.168 0.000 0.764 190 L CB -1.801 40.321 42.059 0.106 0.000 0.900 190 L HN 0.613 nan 8.230 nan 0.000 0.436 191 G N -2.098 106.740 108.800 0.063 0.000 3.042 191 G HA2 -0.000 3.960 3.960 0.000 0.000 0.212 191 G HA3 -0.000 3.960 3.960 0.000 0.000 0.212 191 G C 1.381 176.292 174.900 0.019 0.000 1.166 191 G CA 0.909 46.032 45.100 0.039 0.000 0.767 191 G HN 0.486 nan 8.290 nan 0.000 0.546 192 T N -3.096 111.463 114.554 0.008 0.000 3.115 192 T HA 0.215 4.565 4.350 0.000 0.000 0.256 192 T C 0.819 175.480 174.700 -0.064 0.000 0.970 192 T CA -0.093 61.995 62.100 -0.019 0.000 1.010 192 T CB 0.148 69.008 68.868 -0.014 0.000 1.151 192 T HN 0.123 nan 8.240 nan 0.000 0.479 193 Q N 3.542 123.275 119.800 -0.111 0.000 2.261 193 Q HA 0.487 4.827 4.340 0.000 0.000 0.252 193 Q C -0.331 175.411 176.000 -0.430 0.000 0.915 193 Q CA -0.164 55.472 55.803 -0.278 0.000 0.915 193 Q CB 1.102 29.623 28.738 -0.361 0.000 1.204 193 Q HN 0.510 nan 8.270 nan 0.000 0.421 194 T N 1.841 116.164 114.554 -0.385 0.000 2.795 194 T HA 0.517 4.867 4.350 0.000 0.000 0.282 194 T C -0.879 173.598 174.700 -0.372 0.000 0.980 194 T CA -0.483 61.453 62.100 -0.273 0.000 1.012 194 T CB 0.320 69.131 68.868 -0.095 0.000 0.936 194 T HN 0.439 nan 8.240 nan 0.000 0.457 195 Y N 2.813 123.184 120.300 0.117 0.000 2.331 195 Y HA 0.640 5.190 4.550 0.000 0.000 0.338 195 Y C 0.195 176.256 175.900 0.269 0.000 0.976 195 Y CA -1.411 56.817 58.100 0.212 0.000 1.137 195 Y CB 1.222 39.798 38.460 0.192 0.000 1.172 195 Y HN 0.600 nan 8.280 nan 0.000 0.478 196 I N 3.962 124.769 120.570 0.396 0.000 2.498 196 I HA 0.393 4.563 4.170 0.000 0.000 0.290 196 I C -0.772 175.344 176.117 -0.002 0.000 1.032 196 I CA -0.925 60.478 61.300 0.173 0.000 1.073 196 I CB 1.485 39.527 38.000 0.070 0.000 1.251 196 I HN 0.698 nan 8.210 nan 0.000 0.426 197 c N 4.423 122.786 118.600 -0.395 0.000 2.329 197 c HA 0.586 5.156 4.570 0.000 0.000 0.329 197 c C -0.472 173.316 174.090 -0.504 0.000 1.275 197 c CA -0.757 54.983 56.329 -0.982 0.000 1.726 197 c CB 0.472 41.987 42.510 -1.658 0.000 2.291 197 c HN 0.689 nan 8.230 nan 0.000 0.514 198 N N 3.113 121.557 118.700 -0.427 0.000 2.425 198 N HA 0.494 5.234 4.740 0.000 0.000 0.268 198 N C -0.919 174.443 175.510 -0.246 0.000 0.991 198 N CA -0.230 52.672 53.050 -0.246 0.000 0.931 198 N CB 1.986 40.380 38.487 -0.156 0.000 1.130 198 N HN 0.664 nan 8.380 nan 0.000 0.493 199 V N 2.326 122.120 119.914 -0.201 0.000 2.459 199 V HA 0.380 4.500 4.120 0.000 0.000 0.295 199 V C 0.112 176.127 176.094 -0.131 0.000 1.029 199 V CA -0.849 61.340 62.300 -0.185 0.000 0.874 199 V CB 1.803 33.508 31.823 -0.198 0.000 0.985 199 V HN 0.613 nan 8.190 nan 0.000 0.438 200 N N 1.936 120.565 118.700 -0.118 0.000 2.354 200 N HA 0.385 5.125 4.740 0.000 0.000 0.287 200 N C -1.323 174.168 175.510 -0.032 0.000 1.016 200 N CA -0.442 52.568 53.050 -0.066 0.000 0.871 200 N CB 1.717 40.171 38.487 -0.055 0.000 1.299 200 N HN 0.907 nan 8.380 nan 0.000 0.482 201 H N 2.532 121.521 119.070 -0.134 0.000 2.541 201 H HA 0.074 4.630 4.556 0.000 0.000 0.246 201 H C 0.667 175.949 175.328 -0.076 0.000 1.341 201 H CA -0.463 55.501 56.048 -0.140 0.000 1.469 201 H CB 0.909 30.576 29.762 -0.159 0.000 1.472 201 H HN 0.461 nan 8.280 nan 0.000 0.503 202 K N 3.634 124.031 120.400 -0.005 0.000 2.044 202 K HA -0.084 4.236 4.320 0.000 0.000 0.210 202 K C -1.141 175.364 176.600 -0.157 0.000 1.049 202 K CA 1.610 57.857 56.287 -0.067 0.000 0.927 202 K CB -0.903 31.583 32.500 -0.023 0.000 0.713 202 K HN 0.452 nan 8.250 nan 0.000 0.443 203 P HA -0.172 nan 4.420 nan 0.000 0.218 203 P C 0.528 177.665 177.300 -0.273 0.000 1.150 203 P CA 2.004 64.968 63.100 -0.228 0.000 0.841 203 P CB -0.058 31.522 31.700 -0.200 0.000 0.784 204 S N -3.803 111.631 115.700 -0.443 0.000 2.650 204 S HA 0.190 4.660 4.470 0.000 0.000 0.240 204 S C 0.253 174.765 174.600 -0.147 0.000 1.007 204 S CA -0.427 57.621 58.200 -0.252 0.000 0.984 204 S CB -1.182 61.866 63.200 -0.254 0.000 0.910 204 S HN 0.113 nan 8.310 nan 0.000 0.509 205 N N 1.050 119.668 118.700 -0.136 0.000 2.727 205 N HA -0.129 4.612 4.740 0.000 0.000 0.251 205 N C -1.061 174.417 175.510 -0.053 0.000 1.040 205 N CA 0.882 53.889 53.050 -0.073 0.000 0.712 205 N CB -1.585 36.873 38.487 -0.048 0.000 0.912 205 N HN 0.431 nan 8.380 nan 0.000 0.545 206 T N 0.741 115.265 114.554 -0.051 0.000 2.856 206 T HA 0.505 4.855 4.350 0.000 0.000 0.283 206 T C -0.050 174.640 174.700 -0.017 0.000 1.008 206 T CA -0.592 61.497 62.100 -0.018 0.000 0.997 206 T CB 2.404 71.282 68.868 0.017 0.000 0.992 206 T HN 0.202 nan 8.240 nan 0.000 0.454 207 K N 2.585 122.969 120.400 -0.026 0.000 2.601 207 K HA 0.619 4.939 4.320 0.000 0.000 0.249 207 K C -1.858 174.713 176.600 -0.047 0.000 0.966 207 K CA -0.564 55.699 56.287 -0.040 0.000 0.827 207 K CB 1.325 33.803 32.500 -0.036 0.000 1.178 207 K HN 0.399 nan 8.250 nan 0.000 0.437 208 V N 2.869 122.741 119.914 -0.069 0.000 2.735 208 V HA 0.377 4.497 4.120 0.000 0.000 0.310 208 V C -1.159 174.877 176.094 -0.096 0.000 1.061 208 V CA -0.842 61.412 62.300 -0.076 0.000 0.913 208 V CB 2.081 33.850 31.823 -0.090 0.000 1.005 208 V HN 0.816 nan 8.190 nan 0.000 0.428 209 D N 2.625 122.979 120.400 -0.078 0.000 2.492 209 D HA 0.637 5.277 4.640 0.000 0.000 0.248 209 D C -0.696 175.564 176.300 -0.066 0.000 1.101 209 D CA -0.476 53.474 54.000 -0.083 0.000 0.840 209 D CB 1.859 42.627 40.800 -0.054 0.000 1.209 209 D HN 0.337 nan 8.370 nan 0.000 0.524 210 K N 1.484 121.834 120.400 -0.085 0.000 2.426 210 K HA 0.356 4.676 4.320 0.000 0.000 0.254 210 K C -1.048 175.557 176.600 0.009 0.000 0.936 210 K CA -0.856 55.409 56.287 -0.037 0.000 0.801 210 K CB 1.340 33.811 32.500 -0.048 0.000 1.139 210 K HN 0.165 nan 8.250 nan 0.000 0.424 211 K N 4.873 125.303 120.400 0.050 0.000 2.234 211 K HA 0.318 4.638 4.320 0.000 0.000 0.282 211 K C -0.617 176.065 176.600 0.136 0.000 1.039 211 K CA -0.564 55.781 56.287 0.097 0.000 0.928 211 K CB 0.578 33.122 32.500 0.074 0.000 1.039 211 K HN 0.463 nan 8.250 nan 0.000 0.470 212 I N 6.175 126.871 120.570 0.209 0.000 2.328 212 I HA 0.186 4.356 4.170 0.000 0.000 0.287 212 I C -0.143 176.094 176.117 0.199 0.000 1.012 212 I CA -0.839 60.592 61.300 0.217 0.000 1.195 212 I CB 0.696 38.874 38.000 0.296 0.000 1.350 212 I HN 0.314 nan 8.210 nan 0.000 0.464 213 V N 5.360 125.360 119.914 0.142 0.000 2.769 213 V HA 0.594 4.714 4.120 0.000 0.000 0.312 213 V C -2.416 173.738 176.094 0.101 0.000 1.058 213 V CA -2.440 59.932 62.300 0.120 0.000 0.952 213 V CB 1.382 33.257 31.823 0.086 0.000 1.019 213 V HN 0.481 nan 8.190 nan 0.000 0.445 214 P HA 0.158 nan 4.420 nan 0.000 0.264 214 P C -0.416 176.918 177.300 0.056 0.000 1.193 214 P CA 0.006 63.146 63.100 0.068 0.000 0.763 214 P CB 0.359 32.095 31.700 0.061 0.000 0.810 215 K N 2.084 122.513 120.400 0.049 0.000 2.326 215 K HA 0.348 4.668 4.320 0.000 0.000 0.275 215 K C 0.004 176.624 176.600 0.033 0.000 1.018 215 K CA 0.086 56.398 56.287 0.041 0.000 0.962 215 K CB 0.363 32.886 32.500 0.038 0.000 0.953 215 K HN 0.442 nan 8.250 nan 0.000 0.475 216 S N 0.000 115.717 115.700 0.029 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.214 58.200 0.023 0.000 1.107 216 S CB 0.000 63.214 63.200 0.024 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517