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 1hg3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLKEPIIAI NFKTYIEATG KRALEIAKAA EKVYKETGVT IVVAPQLVDL DATA SEQUENCE RMIAESVEIP VFAQHIDPIK PGSHTGHVLP EAVKEAGAVG TLLNHSENRM DATA SEQUENCE ILADLEAAIR RAEEVGLMTM VCSNNPAVSA AVAALNPDYV AVEPPELIGT DATA SEQUENCE GIPVSKAKPE VITNTVELVK KVNPEVKVLC GAGISTGEDV KKAIELGTVG DATA SEQUENCE VLLASGVTKA KDPEKAIWDL VSGI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 K N -0.172 120.273 120.400 0.075 0.000 2.536 3 K HA 0.689 5.009 4.320 -0.000 0.000 0.269 3 K C -1.324 175.378 176.600 0.171 0.000 0.965 3 K CA -0.644 55.727 56.287 0.140 0.000 0.860 3 K CB 2.275 34.821 32.500 0.077 0.000 1.423 3 K HN 0.573 nan 8.250 nan 0.000 0.438 4 L N 1.419 122.798 121.223 0.261 0.000 2.400 4 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 4 L C 0.056 176.986 176.870 0.100 0.000 1.061 4 L CA -0.914 54.010 54.840 0.141 0.000 0.799 4 L CB 0.658 42.753 42.059 0.059 0.000 1.240 4 L HN 0.342 nan 8.230 nan 0.000 0.461 5 K N 1.578 122.003 120.400 0.040 0.000 2.402 5 K HA -0.006 4.314 4.320 -0.000 0.000 0.285 5 K C 0.568 177.187 176.600 0.032 0.000 1.054 5 K CA -0.273 56.038 56.287 0.041 0.000 1.001 5 K CB 0.683 33.205 32.500 0.036 0.000 0.946 5 K HN 0.429 nan 8.250 nan 0.000 0.473 6 E N 2.348 122.582 120.200 0.056 0.000 2.273 6 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 6 E C -1.201 175.414 176.600 0.025 0.000 1.002 6 E CA 1.003 57.442 56.400 0.066 0.000 0.828 6 E CB -0.937 28.805 29.700 0.071 0.000 0.747 6 E HN 0.534 nan 8.360 nan 0.000 0.491 7 P HA -0.014 nan 4.420 nan 0.000 0.259 7 P C 0.093 177.373 177.300 -0.034 0.000 1.307 7 P CA 0.101 63.200 63.100 -0.001 0.000 0.768 7 P CB -0.580 31.128 31.700 0.013 0.000 1.199 8 I N 0.431 120.957 120.570 -0.073 0.000 2.906 8 I HA -0.103 4.067 4.170 -0.000 0.000 0.302 8 I C 0.665 176.701 176.117 -0.136 0.000 1.220 8 I CA 0.892 62.109 61.300 -0.139 0.000 1.441 8 I CB -0.011 37.847 38.000 -0.236 0.000 1.336 8 I HN -0.063 nan 8.210 nan 0.000 0.565 9 I N 6.386 126.865 120.570 -0.151 0.000 2.437 9 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 9 I C 0.155 176.164 176.117 -0.181 0.000 1.028 9 I CA -0.346 60.874 61.300 -0.134 0.000 1.142 9 I CB 1.194 39.131 38.000 -0.105 0.000 1.266 9 I HN 0.608 nan 8.210 nan 0.000 0.461 10 A N 8.110 130.812 122.820 -0.195 0.000 2.258 10 A HA 0.739 5.059 4.320 -0.000 0.000 0.316 10 A C -0.220 177.284 177.584 -0.134 0.000 1.279 10 A CA -0.436 51.456 52.037 -0.242 0.000 0.876 10 A CB 0.430 19.230 19.000 -0.334 0.000 1.170 10 A HN 0.628 nan 8.150 nan 0.000 0.520 11 I N 2.939 123.454 120.570 -0.092 0.000 2.304 11 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 11 I C 0.085 176.250 176.117 0.081 0.000 1.018 11 I CA -0.520 60.802 61.300 0.037 0.000 1.260 11 I CB 1.101 39.191 38.000 0.149 0.000 1.390 11 I HN 0.637 nan 8.210 nan 0.000 0.475 12 N N 6.428 125.194 118.700 0.111 0.000 2.437 12 N HA 0.162 4.902 4.740 -0.000 0.000 0.243 12 N C 0.422 176.123 175.510 0.318 0.000 1.041 12 N CA -0.211 52.912 53.050 0.122 0.000 0.940 12 N CB 0.458 38.983 38.487 0.064 0.000 1.133 12 N HN 0.288 nan 8.380 nan 0.000 0.506 13 F N 3.249 123.219 119.950 0.034 0.000 2.451 13 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 13 F C 1.663 177.571 175.800 0.179 0.000 1.101 13 F CA 0.256 58.309 58.000 0.088 0.000 1.436 13 F CB -0.574 38.458 39.000 0.053 0.000 1.074 13 F HN 0.518 nan 8.300 nan 0.000 0.553 14 K N -0.836 119.718 120.400 0.257 0.000 1.699 14 K HA -0.359 3.961 4.320 -0.000 0.000 0.127 14 K C 0.997 177.617 176.600 0.033 0.000 1.157 14 K CA 1.927 58.254 56.287 0.068 0.000 0.341 14 K CB -1.623 30.887 32.500 0.018 0.000 0.645 14 K HN 0.157 nan 8.250 nan 0.000 0.848 15 T N 0.063 114.550 114.554 -0.111 0.000 3.399 15 T HA 0.290 4.640 4.350 -0.000 0.000 0.305 15 T C -1.158 173.477 174.700 -0.110 0.000 0.983 15 T CA -0.236 61.808 62.100 -0.094 0.000 0.967 15 T CB -0.012 68.776 68.868 -0.133 0.000 1.186 15 T HN 0.262 nan 8.240 nan 0.000 0.504 16 Y N 0.787 121.088 120.300 0.002 0.000 2.610 16 Y HA 0.161 4.711 4.550 -0.000 0.000 0.332 16 Y C 1.502 177.388 175.900 -0.025 0.000 1.201 16 Y CA -0.523 57.565 58.100 -0.019 0.000 1.465 16 Y CB 0.333 38.769 38.460 -0.041 0.000 1.283 16 Y HN 0.117 nan 8.280 nan 0.000 0.563 17 I N 1.976 122.623 120.570 0.128 0.000 2.454 17 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 17 I C 1.540 177.683 176.117 0.043 0.000 1.156 17 I CA 1.479 62.817 61.300 0.064 0.000 1.433 17 I CB -0.223 37.803 38.000 0.043 0.000 1.082 17 I HN 0.675 nan 8.210 nan 0.000 0.432 18 E N 0.501 120.727 120.200 0.043 0.000 2.347 18 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 18 E C 1.192 177.732 176.600 -0.100 0.000 1.008 18 E CA 0.905 57.283 56.400 -0.037 0.000 0.852 18 E CB -0.153 29.499 29.700 -0.081 0.000 0.783 18 E HN 0.487 nan 8.360 nan 0.000 0.505 19 A N 0.603 123.384 122.820 -0.065 0.000 2.855 19 A HA 0.320 4.640 4.320 -0.000 0.000 0.301 19 A C -0.172 177.433 177.584 0.036 0.000 1.076 19 A CA -0.429 51.504 52.037 -0.173 0.000 1.004 19 A CB 0.176 18.979 19.000 -0.329 0.000 1.152 19 A HN -0.017 nan 8.150 nan 0.000 0.531 20 T N -0.542 114.035 114.554 0.039 0.000 2.885 20 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 20 T C 1.281 176.016 174.700 0.058 0.000 1.019 20 T CA 0.377 62.518 62.100 0.069 0.000 1.010 20 T CB 1.600 70.497 68.868 0.049 0.000 1.022 20 T HN 1.297 nan 8.240 nan 0.000 0.466 21 G N 2.699 111.540 108.800 0.069 0.000 2.698 21 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.346 21 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.346 21 G C 1.185 176.117 174.900 0.054 0.000 1.287 21 G CA 1.295 46.429 45.100 0.057 0.000 0.990 21 G HN 0.751 nan 8.290 nan 0.000 0.545 22 K N 0.285 120.707 120.400 0.036 0.000 2.063 22 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 22 K C 2.829 179.443 176.600 0.022 0.000 1.048 22 K CA 1.646 57.951 56.287 0.030 0.000 0.928 22 K CB -0.195 32.318 32.500 0.021 0.000 0.713 22 K HN 0.443 nan 8.250 nan 0.000 0.442 23 R N 0.203 120.709 120.500 0.009 0.000 2.148 23 R HA -0.043 4.297 4.340 -0.000 0.000 0.227 23 R C 2.336 178.610 176.300 -0.043 0.000 1.103 23 R CA 0.955 57.044 56.100 -0.020 0.000 0.983 23 R CB -0.230 30.053 30.300 -0.030 0.000 0.874 23 R HN 0.178 nan 8.270 nan 0.000 0.451 24 A N 1.293 124.115 122.820 0.004 0.000 1.898 24 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 24 A C 2.070 179.742 177.584 0.146 0.000 1.181 24 A CA 0.883 52.953 52.037 0.056 0.000 0.620 24 A CB -0.404 18.729 19.000 0.222 0.000 0.819 24 A HN 0.216 nan 8.150 nan 0.000 0.442 25 L N 0.278 121.567 121.223 0.111 0.000 2.079 25 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 25 L C 2.220 179.134 176.870 0.073 0.000 1.081 25 L CA 2.309 57.209 54.840 0.100 0.000 0.752 25 L CB -0.530 41.569 42.059 0.067 0.000 0.896 25 L HN 0.532 nan 8.230 nan 0.000 0.433 26 E N -0.413 119.807 120.200 0.034 0.000 2.058 26 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 26 E C 2.243 178.847 176.600 0.006 0.000 0.997 26 E CA 1.851 58.260 56.400 0.014 0.000 0.801 26 E CB -0.276 29.418 29.700 -0.009 0.000 0.746 26 E HN 0.564 nan 8.360 nan 0.000 0.450 27 I N 1.092 121.636 120.570 -0.043 0.000 2.315 27 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 27 I C 2.556 178.720 176.117 0.077 0.000 1.117 27 I CA 0.817 62.073 61.300 -0.074 0.000 1.404 27 I CB -0.329 37.458 38.000 -0.356 0.000 1.071 27 I HN 0.079 nan 8.210 nan 0.000 0.419 28 A N 0.886 123.827 122.820 0.202 0.000 1.933 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 28 A C 2.325 179.968 177.584 0.099 0.000 1.175 28 A CA 1.585 53.750 52.037 0.213 0.000 0.628 28 A CB -0.403 18.719 19.000 0.203 0.000 0.814 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 K N -0.422 120.026 120.400 0.080 0.000 2.097 29 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 29 K C 2.290 178.925 176.600 0.058 0.000 1.050 29 K CA 0.929 57.255 56.287 0.065 0.000 0.938 29 K CB -0.269 32.267 32.500 0.060 0.000 0.718 29 K HN 0.446 nan 8.250 nan 0.000 0.442 30 A N 1.520 124.367 122.820 0.045 0.000 1.877 30 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 30 A C 2.365 179.920 177.584 -0.048 0.000 1.186 30 A CA 1.875 53.932 52.037 0.033 0.000 0.620 30 A CB -0.700 18.310 19.000 0.017 0.000 0.822 30 A HN 0.327 nan 8.150 nan 0.000 0.443 31 A N -0.365 122.428 122.820 -0.046 0.000 1.902 31 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 31 A C 2.058 179.605 177.584 -0.061 0.000 1.181 31 A CA 1.843 53.823 52.037 -0.095 0.000 0.623 31 A CB -0.566 18.421 19.000 -0.022 0.000 0.818 31 A HN 0.688 nan 8.150 nan 0.000 0.443 32 E N -0.118 120.093 120.200 0.018 0.000 2.110 32 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 32 E C 2.062 178.727 176.600 0.108 0.000 0.988 32 E CA 1.453 57.909 56.400 0.093 0.000 0.804 32 E CB -0.143 29.612 29.700 0.092 0.000 0.745 32 E HN 0.632 nan 8.360 nan 0.000 0.458 33 K N 0.269 120.712 120.400 0.072 0.000 1.985 33 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 33 K C 2.085 178.752 176.600 0.111 0.000 1.047 33 K CA 1.635 58.006 56.287 0.140 0.000 0.932 33 K CB -0.088 32.549 32.500 0.227 0.000 0.716 33 K HN 0.049 nan 8.250 nan 0.000 0.439 34 V N 1.042 120.772 119.914 -0.306 0.000 2.469 34 V HA -0.257 3.862 4.120 -0.000 0.000 0.251 34 V C 2.160 178.049 176.094 -0.341 0.000 1.064 34 V CA 1.920 63.508 62.300 -1.187 0.000 1.066 34 V CB -0.758 29.919 31.823 -1.911 0.000 0.667 34 V HN 0.418 nan 8.190 nan 0.000 0.461 35 Y N 1.334 121.498 120.300 -0.227 0.000 2.163 35 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 35 Y C 2.437 178.331 175.900 -0.010 0.000 1.136 35 Y CA 1.617 59.654 58.100 -0.104 0.000 1.147 35 Y CB -0.344 38.066 38.460 -0.083 0.000 0.987 35 Y HN 0.136 nan 8.280 nan 0.000 0.509 36 K N 0.287 120.505 120.400 -0.304 0.000 2.103 36 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 36 K C 1.109 177.602 176.600 -0.178 0.000 1.048 36 K CA 1.759 57.852 56.287 -0.324 0.000 0.930 36 K CB -0.222 32.238 32.500 -0.067 0.000 0.716 36 K HN 0.649 nan 8.250 nan 0.000 0.444 37 E N -0.482 119.727 120.200 0.015 0.000 2.411 37 E HA 0.101 4.451 4.350 -0.000 0.000 0.204 37 E C 0.255 176.939 176.600 0.139 0.000 1.059 37 E CA 0.064 56.527 56.400 0.105 0.000 1.112 37 E CB 0.912 30.744 29.700 0.219 0.000 1.168 37 E HN -0.073 nan 8.360 nan 0.000 0.445 38 T N -1.245 113.319 114.554 0.017 0.000 3.367 38 T HA 0.231 4.581 4.350 -0.000 0.000 0.273 38 T C 1.195 175.885 174.700 -0.017 0.000 0.879 38 T CA 0.274 62.404 62.100 0.050 0.000 0.952 38 T CB 0.766 69.700 68.868 0.111 0.000 1.236 38 T HN 0.391 nan 8.240 nan 0.000 0.532 39 G N 1.504 110.231 108.800 -0.122 0.000 2.225 39 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 39 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 39 G C 0.213 175.216 174.900 0.171 0.000 0.988 39 G CA 0.205 45.279 45.100 -0.044 0.000 0.625 39 G HN 0.635 nan 8.290 nan 0.000 0.527 40 V N 2.344 122.348 119.914 0.151 0.000 2.637 40 V HA 0.391 4.511 4.120 -0.000 0.000 0.296 40 V C 1.238 177.434 176.094 0.169 0.000 1.046 40 V CA 0.563 62.940 62.300 0.128 0.000 1.066 40 V CB 1.282 33.137 31.823 0.053 0.000 0.968 40 V HN 0.338 nan 8.190 nan 0.000 0.483 41 T N 7.067 121.650 114.554 0.048 0.000 2.829 41 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 41 T C -0.042 174.580 174.700 -0.130 0.000 0.970 41 T CA 0.268 62.318 62.100 -0.082 0.000 1.168 41 T CB -0.256 68.549 68.868 -0.104 0.000 0.911 41 T HN 0.314 nan 8.240 nan 0.000 0.535 42 I N 4.843 125.295 120.570 -0.198 0.000 2.437 42 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 42 I C 0.016 175.994 176.117 -0.231 0.000 1.028 42 I CA -0.727 60.464 61.300 -0.182 0.000 1.142 42 I CB 1.125 39.044 38.000 -0.136 0.000 1.266 42 I HN 0.312 nan 8.210 nan 0.000 0.461 43 V N 6.941 126.691 119.914 -0.274 0.000 2.509 43 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 43 V C 0.250 176.175 176.094 -0.282 0.000 1.047 43 V CA -0.550 61.541 62.300 -0.348 0.000 0.952 43 V CB 2.507 33.950 31.823 -0.634 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.469 44 V N 3.721 123.480 119.914 -0.258 0.000 2.540 44 V HA 0.744 4.864 4.120 -0.000 0.000 0.302 44 V C 0.162 176.023 176.094 -0.389 0.000 1.035 44 V CA -0.430 61.670 62.300 -0.334 0.000 0.873 44 V CB 1.884 33.520 31.823 -0.312 0.000 0.992 44 V HN 0.972 nan 8.190 nan 0.000 0.428 45 A N 7.662 130.178 122.820 -0.507 0.000 2.644 45 A HA 0.818 5.138 4.320 -0.000 0.000 0.343 45 A C -2.804 174.489 177.584 -0.486 0.000 1.324 45 A CA -1.538 50.305 52.037 -0.322 0.000 0.846 45 A CB 0.532 19.460 19.000 -0.120 0.000 1.128 45 A HN 0.591 nan 8.150 nan 0.000 0.484 46 P HA 0.259 nan 4.420 nan 0.000 0.276 46 P C -0.412 176.857 177.300 -0.051 0.000 1.252 46 P CA -0.446 62.478 63.100 -0.293 0.000 0.802 46 P CB 0.499 32.077 31.700 -0.203 0.000 1.035 47 Q N 0.501 120.335 119.800 0.056 0.000 2.330 47 Q HA 0.010 4.350 4.340 -0.000 0.000 0.279 47 Q C 1.051 177.065 176.000 0.023 0.000 1.024 47 Q CA -0.329 55.501 55.803 0.045 0.000 0.900 47 Q CB 0.202 28.979 28.738 0.065 0.000 1.221 47 Q HN 0.326 nan 8.270 nan 0.000 0.396 48 L N 3.924 125.157 121.223 0.017 0.000 2.051 48 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 48 L C 1.903 178.782 176.870 0.016 0.000 1.076 48 L CA 1.728 56.576 54.840 0.014 0.000 0.758 48 L CB -0.555 41.517 42.059 0.022 0.000 0.890 48 L HN 0.674 nan 8.230 nan 0.000 0.433 49 V N -0.727 119.200 119.914 0.021 0.000 3.026 49 V HA -0.207 3.913 4.120 -0.000 0.000 0.265 49 V C 1.236 177.346 176.094 0.026 0.000 1.121 49 V CA 2.065 64.378 62.300 0.022 0.000 1.142 49 V CB -0.603 31.233 31.823 0.022 0.000 0.730 49 V HN 0.573 nan 8.190 nan 0.000 0.503 50 D N -1.534 118.885 120.400 0.031 0.000 2.474 50 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 50 D C 1.704 178.019 176.300 0.024 0.000 1.120 50 D CA 0.028 54.051 54.000 0.039 0.000 0.836 50 D CB 0.568 41.411 40.800 0.071 0.000 1.019 50 D HN 0.417 nan 8.370 nan 0.000 0.507 51 L N 1.136 122.362 121.223 0.006 0.000 1.990 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 51 L C 2.570 179.436 176.870 -0.007 0.000 1.072 51 L CA 1.632 56.464 54.840 -0.012 0.000 0.755 51 L CB 0.051 42.098 42.059 -0.020 0.000 0.889 51 L HN -0.084 nan 8.230 nan 0.000 0.432 52 R N -0.300 120.200 120.500 -0.000 0.000 2.080 52 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 52 R C 2.442 178.746 176.300 0.007 0.000 1.137 52 R CA 2.339 58.440 56.100 0.001 0.000 0.943 52 R CB -0.483 29.819 30.300 0.003 0.000 0.846 52 R HN 0.479 nan 8.270 nan 0.000 0.431 53 M N 0.422 120.031 119.600 0.015 0.000 2.082 53 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 53 M C 1.965 178.280 176.300 0.025 0.000 1.069 53 M CA 1.918 57.231 55.300 0.022 0.000 1.102 53 M CB -0.201 32.416 32.600 0.029 0.000 1.336 53 M HN 0.309 nan 8.290 nan 0.000 0.404 54 I N 0.558 121.143 120.570 0.025 0.000 2.252 54 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 54 I C 2.701 178.825 176.117 0.011 0.000 1.102 54 I CA 1.220 62.536 61.300 0.027 0.000 1.385 54 I CB -0.665 37.346 38.000 0.019 0.000 1.064 54 I HN 0.450 nan 8.210 nan 0.000 0.414 55 A N 0.350 123.169 122.820 -0.001 0.000 1.972 55 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 55 A C 2.074 179.660 177.584 0.004 0.000 1.169 55 A CA 1.463 53.498 52.037 -0.005 0.000 0.635 55 A CB -0.497 18.496 19.000 -0.012 0.000 0.810 55 A HN 0.480 nan 8.150 nan 0.000 0.446 56 E N 0.039 120.244 120.200 0.009 0.000 2.435 56 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 56 E C 1.056 177.667 176.600 0.018 0.000 1.029 56 E CA 0.823 57.230 56.400 0.012 0.000 0.865 56 E CB 0.014 29.721 29.700 0.012 0.000 0.833 56 E HN 0.713 nan 8.360 nan 0.000 0.510 57 S N -0.493 115.220 115.700 0.022 0.000 2.749 57 S HA 0.306 4.776 4.470 -0.000 0.000 0.246 57 S C -0.022 174.598 174.600 0.034 0.000 1.023 57 S CA -0.576 57.642 58.200 0.029 0.000 1.012 57 S CB 0.714 63.934 63.200 0.032 0.000 0.942 57 S HN -0.086 nan 8.310 nan 0.000 0.531 58 V N 1.059 120.990 119.914 0.029 0.000 2.932 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 58 V C 0.271 176.379 176.094 0.023 0.000 1.147 58 V CA -0.715 61.604 62.300 0.032 0.000 0.951 58 V CB 2.235 34.076 31.823 0.029 0.000 1.031 58 V HN 0.256 nan 8.190 nan 0.000 0.426 59 E N 2.198 122.420 120.200 0.037 0.000 2.170 59 E HA 0.051 4.401 4.350 -0.000 0.000 0.191 59 E C 0.932 177.512 176.600 -0.034 0.000 0.981 59 E CA 0.527 56.946 56.400 0.031 0.000 0.830 59 E CB 0.341 30.097 29.700 0.093 0.000 0.775 59 E HN 0.754 nan 8.360 nan 0.000 0.470 60 I N 0.364 120.887 120.570 -0.078 0.000 2.993 60 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 60 I C -2.366 173.678 176.117 -0.121 0.000 1.215 60 I CA -1.965 59.215 61.300 -0.200 0.000 1.393 60 I CB -0.225 37.647 38.000 -0.213 0.000 1.371 60 I HN -0.307 nan 8.210 nan 0.000 0.602 61 P HA 0.131 nan 4.420 nan 0.000 0.267 61 P C -0.876 176.449 177.300 0.042 0.000 1.205 61 P CA -0.061 63.040 63.100 0.001 0.000 0.765 61 P CB 0.781 32.503 31.700 0.037 0.000 0.828 62 V N 5.483 125.457 119.914 0.100 0.000 2.357 62 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 62 V C -0.236 175.981 176.094 0.204 0.000 1.018 62 V CA -0.322 62.023 62.300 0.075 0.000 0.841 62 V CB 0.330 32.145 31.823 -0.012 0.000 0.991 62 V HN 0.351 nan 8.190 nan 0.000 0.437 63 F N 2.811 122.675 119.950 -0.144 0.000 2.425 63 F HA 0.782 5.309 4.527 -0.000 0.000 0.331 63 F C 0.721 176.454 175.800 -0.110 0.000 1.085 63 F CA -0.867 57.067 58.000 -0.110 0.000 1.028 63 F CB 1.656 40.594 39.000 -0.104 0.000 1.177 63 F HN 0.534 nan 8.300 nan 0.000 0.487 64 A N 2.102 124.939 122.820 0.028 0.000 2.287 64 A HA 0.332 4.652 4.320 -0.000 0.000 0.273 64 A C 0.727 178.343 177.584 0.054 0.000 1.091 64 A CA -0.283 51.757 52.037 0.005 0.000 0.817 64 A CB 0.514 19.492 19.000 -0.037 0.000 1.069 64 A HN 0.886 nan 8.150 nan 0.000 0.492 65 Q N -1.103 118.725 119.800 0.047 0.000 2.424 65 Q HA 0.114 4.454 4.340 -0.000 0.000 0.204 65 Q C -0.411 175.676 176.000 0.145 0.000 0.933 65 Q CA 0.860 56.703 55.803 0.066 0.000 0.929 65 Q CB 0.174 28.926 28.738 0.023 0.000 1.037 65 Q HN 0.817 nan 8.270 nan 0.000 0.511 66 H N -1.081 117.991 119.070 0.004 0.000 3.020 66 H HA 0.371 4.927 4.556 -0.000 0.000 0.303 66 H C -1.836 173.489 175.328 -0.006 0.000 1.332 66 H CA -0.894 55.158 56.048 0.005 0.000 1.282 66 H CB 0.746 30.508 29.762 -0.000 0.000 1.928 66 H HN 0.077 nan 8.280 nan 0.000 0.519 67 I N 0.261 120.330 120.570 -0.836 0.000 2.894 67 I HA 0.581 4.751 4.170 -0.000 0.000 0.302 67 I C -1.319 174.400 176.117 -0.664 0.000 1.188 67 I CA -0.991 60.002 61.300 -0.513 0.000 1.014 67 I CB 2.675 40.526 38.000 -0.248 0.000 1.242 67 I HN 0.397 nan 8.210 nan 0.000 0.430 68 D N 4.366 124.622 120.400 -0.240 0.000 2.277 68 D HA 0.363 5.003 4.640 -0.000 0.000 0.250 68 D C -2.357 173.896 176.300 -0.077 0.000 1.032 68 D CA -1.397 52.563 54.000 -0.067 0.000 0.947 68 D CB 1.806 42.681 40.800 0.125 0.000 1.159 68 D HN 0.403 nan 8.370 nan 0.000 0.460 69 P HA 0.166 nan 4.420 nan 0.000 0.237 69 P C -0.381 176.852 177.300 -0.111 0.000 1.723 69 P CA 0.075 63.133 63.100 -0.070 0.000 0.882 69 P CB -0.438 31.235 31.700 -0.045 0.000 1.810 70 I N -3.689 116.798 120.570 -0.139 0.000 2.863 70 I HA 0.600 4.770 4.170 -0.000 0.000 0.311 70 I C -0.140 175.918 176.117 -0.097 0.000 1.026 70 I CA -1.288 59.870 61.300 -0.236 0.000 1.077 70 I CB 2.054 39.771 38.000 -0.472 0.000 1.262 70 I HN -0.331 nan 8.210 nan 0.000 0.461 71 K N 2.515 122.892 120.400 -0.040 0.000 2.185 71 K HA 0.544 4.864 4.320 -0.000 0.000 0.240 71 K C -2.601 174.069 176.600 0.117 0.000 0.983 71 K CA -1.792 54.516 56.287 0.035 0.000 0.873 71 K CB 1.293 33.817 32.500 0.041 0.000 1.118 71 K HN 0.381 nan 8.250 nan 0.000 0.441 72 P HA 0.064 nan 4.420 nan 0.000 0.264 72 P C 0.002 177.332 177.300 0.050 0.000 1.183 72 P CA 0.590 63.729 63.100 0.065 0.000 0.763 72 P CB 0.496 32.212 31.700 0.026 0.000 0.807 73 G N 1.191 109.986 108.800 -0.007 0.000 2.491 73 G HA2 0.064 4.024 3.960 -0.000 0.000 0.183 73 G HA3 0.064 4.024 3.960 -0.000 0.000 0.183 73 G C -1.118 173.576 174.900 -0.343 0.000 1.221 73 G CA -0.514 44.490 45.100 -0.160 0.000 0.996 73 G HN 0.262 nan 8.290 nan 0.000 0.474 74 S N 1.806 117.143 115.700 -0.606 0.000 2.835 74 S HA 0.535 5.005 4.470 -0.000 0.000 0.286 74 S C -0.817 173.311 174.600 -0.786 0.000 1.194 74 S CA -0.379 57.507 58.200 -0.523 0.000 1.031 74 S CB -0.222 62.791 63.200 -0.312 0.000 1.216 74 S HN 0.502 nan 8.310 nan 0.000 0.502 75 H N 1.070 120.080 119.070 -0.101 0.000 2.514 75 H HA 0.176 4.732 4.556 -0.000 0.000 0.226 75 H C -0.244 175.076 175.328 -0.013 0.000 1.421 75 H CA -0.609 55.304 56.048 -0.225 0.000 1.394 75 H CB -0.249 29.308 29.762 -0.340 0.000 1.701 75 H HN 0.289 nan 8.280 nan 0.000 0.515 76 T N 0.670 115.289 114.554 0.109 0.000 2.866 76 T HA 0.172 4.522 4.350 -0.000 0.000 0.293 76 T C 1.443 176.311 174.700 0.280 0.000 1.005 76 T CA 1.568 63.758 62.100 0.150 0.000 1.162 76 T CB 0.416 69.336 68.868 0.087 0.000 0.968 76 T HN 0.883 nan 8.240 nan 0.000 0.530 77 G N 2.424 111.335 108.800 0.184 0.000 2.184 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 77 G C 0.119 175.080 174.900 0.101 0.000 0.975 77 G CA 0.107 45.279 45.100 0.120 0.000 0.642 77 G HN 0.870 nan 8.290 nan 0.000 0.536 78 H N -0.755 118.359 119.070 0.072 0.000 2.488 78 H HA 0.463 5.019 4.556 -0.000 0.000 0.347 78 H C -0.079 175.288 175.328 0.064 0.000 1.174 78 H CA -0.350 55.742 56.048 0.075 0.000 1.307 78 H CB 1.892 31.701 29.762 0.078 0.000 1.517 78 H HN 0.041 nan 8.280 nan 0.000 0.554 79 V N 3.767 123.783 119.914 0.170 0.000 2.353 79 V HA -0.015 4.105 4.120 -0.000 0.000 0.264 79 V C 0.152 176.278 176.094 0.053 0.000 1.049 79 V CA -0.406 61.949 62.300 0.092 0.000 0.896 79 V CB 0.402 32.268 31.823 0.072 0.000 1.025 79 V HN 0.339 nan 8.190 nan 0.000 0.475 80 L N 9.547 130.801 121.223 0.052 0.000 2.361 80 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 80 L C -1.454 175.412 176.870 -0.007 0.000 1.113 80 L CA -1.058 53.800 54.840 0.029 0.000 0.849 80 L CB 1.162 43.248 42.059 0.045 0.000 1.155 80 L HN 0.303 nan 8.230 nan 0.000 0.452 81 P HA -0.200 nan 4.420 nan 0.000 0.215 81 P C 0.884 178.159 177.300 -0.041 0.000 1.157 81 P CA 1.630 64.700 63.100 -0.050 0.000 0.874 81 P CB 0.106 31.771 31.700 -0.058 0.000 0.790 82 E N -0.245 119.938 120.200 -0.027 0.000 2.204 82 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 82 E C 1.974 178.562 176.600 -0.020 0.000 0.990 82 E CA 1.439 57.824 56.400 -0.024 0.000 0.821 82 E CB -1.215 28.476 29.700 -0.015 0.000 0.750 82 E HN 0.193 nan 8.360 nan 0.000 0.477 83 A N 1.842 124.655 122.820 -0.012 0.000 1.873 83 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 83 A C 2.629 180.203 177.584 -0.016 0.000 1.186 83 A CA 1.438 53.471 52.037 -0.007 0.000 0.616 83 A CB -0.758 18.245 19.000 0.006 0.000 0.823 83 A HN 0.143 nan 8.150 nan 0.000 0.442 84 V N 0.272 120.170 119.914 -0.026 0.000 2.407 84 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 84 V C 2.567 178.631 176.094 -0.050 0.000 1.055 84 V CA 2.425 64.701 62.300 -0.039 0.000 1.049 84 V CB -0.617 31.173 31.823 -0.056 0.000 0.662 84 V HN 0.627 nan 8.190 nan 0.000 0.455 85 K N 1.030 121.399 120.400 -0.052 0.000 2.025 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 85 K C 2.161 178.738 176.600 -0.039 0.000 1.049 85 K CA 1.950 58.204 56.287 -0.055 0.000 0.933 85 K CB -0.443 32.026 32.500 -0.052 0.000 0.714 85 K HN 0.514 nan 8.250 nan 0.000 0.438 86 E N -0.650 119.533 120.200 -0.028 0.000 2.204 86 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 86 E C 1.300 177.890 176.600 -0.017 0.000 0.990 86 E CA 0.883 57.271 56.400 -0.020 0.000 0.821 86 E CB -0.137 29.556 29.700 -0.013 0.000 0.750 86 E HN 0.408 nan 8.360 nan 0.000 0.477 87 A N -0.076 122.733 122.820 -0.020 0.000 2.209 87 A HA 0.141 4.461 4.320 -0.000 0.000 0.212 87 A C 1.770 179.342 177.584 -0.020 0.000 1.158 87 A CA 1.127 53.155 52.037 -0.016 0.000 0.742 87 A CB -0.359 18.632 19.000 -0.015 0.000 0.790 87 A HN 0.495 nan 8.150 nan 0.000 0.472 88 G N -2.479 106.305 108.800 -0.027 0.000 2.201 88 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 88 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 88 G C 0.471 175.347 174.900 -0.041 0.000 0.994 88 G CA 0.167 45.250 45.100 -0.028 0.000 0.644 88 G HN 1.520 nan 8.290 nan 0.000 0.508 89 A N 0.068 122.853 122.820 -0.058 0.000 2.425 89 A HA 0.667 4.987 4.320 -0.000 0.000 0.242 89 A C 1.598 179.106 177.584 -0.128 0.000 1.077 89 A CA 0.955 52.939 52.037 -0.088 0.000 0.781 89 A CB 0.793 19.725 19.000 -0.112 0.000 1.020 89 A HN 1.620 nan 8.150 nan 0.000 0.494 90 V N -0.834 118.971 119.914 -0.180 0.000 3.477 90 V HA 0.638 4.758 4.120 -0.000 0.000 0.297 90 V C 0.579 176.379 176.094 -0.489 0.000 1.433 90 V CA 0.644 62.819 62.300 -0.207 0.000 1.052 90 V CB -0.628 31.157 31.823 -0.064 0.000 0.895 90 V HN 1.588 nan 8.190 nan 0.000 0.438 91 G N -0.978 107.276 108.800 -0.910 0.000 2.548 91 G HA2 0.564 4.524 3.960 -0.000 0.000 0.301 91 G HA3 0.564 4.524 3.960 -0.000 0.000 0.301 91 G C -1.332 172.910 174.900 -1.096 0.000 1.349 91 G CA 0.184 44.373 45.100 -1.518 0.000 0.792 91 G HN 0.384 nan 8.290 nan 0.000 0.481 92 T N -0.666 113.489 114.554 -0.665 0.000 2.942 92 T HA 0.563 4.913 4.350 -0.000 0.000 0.327 92 T C -0.958 173.823 174.700 0.136 0.000 1.360 92 T CA -0.506 61.517 62.100 -0.129 0.000 1.055 92 T CB 1.170 69.958 68.868 -0.134 0.000 1.261 92 T HN 0.530 nan 8.240 nan 0.000 0.485 93 L N 3.913 125.249 121.223 0.188 0.000 2.399 93 L HA 0.707 5.047 4.340 -0.000 0.000 0.266 93 L C -0.437 176.516 176.870 0.137 0.000 1.114 93 L CA -0.769 54.186 54.840 0.191 0.000 0.804 93 L CB 0.952 43.113 42.059 0.171 0.000 1.146 93 L HN 0.485 nan 8.230 nan 0.000 0.451 94 L N 1.837 123.148 121.223 0.146 0.000 2.465 94 L HA 0.314 4.654 4.340 -0.000 0.000 0.257 94 L C -0.063 176.896 176.870 0.149 0.000 0.988 94 L CA -0.758 54.163 54.840 0.136 0.000 0.827 94 L CB 1.898 44.000 42.059 0.072 0.000 1.397 94 L HN 0.698 nan 8.230 nan 0.000 0.410 95 N N 1.086 119.885 118.700 0.163 0.000 2.721 95 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 95 N C -0.266 175.309 175.510 0.110 0.000 1.072 95 N CA 0.903 54.024 53.050 0.118 0.000 0.710 95 N CB -1.281 37.250 38.487 0.074 0.000 0.993 95 N HN 0.753 nan 8.380 nan 0.000 0.547 96 H N -0.745 118.362 119.070 0.061 0.000 2.790 96 H HA 0.281 4.837 4.556 -0.000 0.000 0.358 96 H C 1.455 176.796 175.328 0.023 0.000 1.103 96 H CA 1.031 57.105 56.048 0.043 0.000 1.426 96 H CB 0.800 30.589 29.762 0.044 0.000 1.424 96 H HN 0.195 nan 8.280 nan 0.000 0.599 97 S N 2.018 117.463 115.700 -0.424 0.000 2.407 97 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 97 S C 1.338 175.967 174.600 0.049 0.000 1.036 97 S CA 2.035 60.133 58.200 -0.171 0.000 1.013 97 S CB -0.194 62.855 63.200 -0.252 0.000 0.820 97 S HN 0.797 nan 8.310 nan 0.000 0.476 98 E N 0.054 120.444 120.200 0.316 0.000 2.489 98 E HA 0.159 4.509 4.350 -0.000 0.000 0.193 98 E C 0.120 176.772 176.600 0.087 0.000 1.057 98 E CA -0.013 56.502 56.400 0.192 0.000 0.866 98 E CB 0.223 30.033 29.700 0.183 0.000 0.916 98 E HN 0.291 nan 8.360 nan 0.000 0.500 99 N N 0.551 119.308 118.700 0.095 0.000 2.635 99 N HA 0.082 4.822 4.740 -0.000 0.000 0.252 99 N C -1.367 174.152 175.510 0.016 0.000 1.589 99 N CA -0.227 52.819 53.050 -0.006 0.000 0.828 99 N CB 0.342 38.789 38.487 -0.067 0.000 1.403 99 N HN -0.116 nan 8.380 nan 0.000 0.518 100 R N 0.519 121.032 120.500 0.021 0.000 2.623 100 R HA 0.264 4.604 4.340 -0.000 0.000 0.271 100 R C 0.226 176.542 176.300 0.027 0.000 1.043 100 R CA 0.490 56.606 56.100 0.026 0.000 1.083 100 R CB 0.664 30.971 30.300 0.011 0.000 0.974 100 R HN 0.277 nan 8.270 nan 0.000 0.436 101 M N 2.184 121.812 119.600 0.048 0.000 2.654 101 M HA 0.390 4.870 4.480 -0.000 0.000 0.310 101 M C 0.030 176.352 176.300 0.037 0.000 1.211 101 M CA -0.923 54.411 55.300 0.057 0.000 0.947 101 M CB 1.543 34.199 32.600 0.093 0.000 1.647 101 M HN 0.368 nan 8.290 nan 0.000 0.481 102 I N 1.838 122.429 120.570 0.036 0.000 2.416 102 I HA -0.064 4.106 4.170 -0.000 0.000 0.288 102 I C 1.136 177.268 176.117 0.024 0.000 1.051 102 I CA -0.315 60.999 61.300 0.025 0.000 1.375 102 I CB 1.169 39.183 38.000 0.024 0.000 1.407 102 I HN 0.657 nan 8.210 nan 0.000 0.516 103 L N 7.475 128.709 121.223 0.018 0.000 2.030 103 L HA -0.326 4.014 4.340 -0.000 0.000 0.222 103 L C 2.395 179.273 176.870 0.012 0.000 1.082 103 L CA 2.700 57.549 54.840 0.014 0.000 0.785 103 L CB -0.798 41.267 42.059 0.010 0.000 0.895 103 L HN 0.782 nan 8.230 nan 0.000 0.439 104 A N -1.291 121.535 122.820 0.010 0.000 1.902 104 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 104 A C 1.999 179.587 177.584 0.007 0.000 1.181 104 A CA 1.886 53.927 52.037 0.006 0.000 0.623 104 A CB -0.826 18.177 19.000 0.005 0.000 0.818 104 A HN 0.608 nan 8.150 nan 0.000 0.443 105 D N -0.222 120.186 120.400 0.014 0.000 2.144 105 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 105 D C 1.930 178.238 176.300 0.014 0.000 0.978 105 D CA 0.726 54.736 54.000 0.017 0.000 0.833 105 D CB -0.345 40.478 40.800 0.038 0.000 0.961 105 D HN 0.411 nan 8.370 nan 0.000 0.470 106 L N 0.995 122.230 121.223 0.021 0.000 1.994 106 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 106 L C 2.364 179.236 176.870 0.004 0.000 1.071 106 L CA 1.878 56.730 54.840 0.020 0.000 0.745 106 L CB -0.209 41.867 42.059 0.027 0.000 0.892 106 L HN 0.005 nan 8.230 nan 0.000 0.431 107 E N 0.122 120.323 120.200 0.002 0.000 2.274 107 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 107 E C 1.755 178.347 176.600 -0.013 0.000 0.996 107 E CA 1.248 57.645 56.400 -0.005 0.000 0.840 107 E CB -0.278 29.420 29.700 -0.004 0.000 0.772 107 E HN 0.411 nan 8.360 nan 0.000 0.491 108 A N 1.177 123.989 122.820 -0.014 0.000 1.929 108 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 108 A C 2.488 180.053 177.584 -0.033 0.000 1.176 108 A CA 1.555 53.579 52.037 -0.022 0.000 0.628 108 A CB -0.895 18.092 19.000 -0.022 0.000 0.816 108 A HN 0.433 nan 8.150 nan 0.000 0.444 109 A N 0.091 122.890 122.820 -0.035 0.000 1.930 109 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 109 A C 2.090 179.641 177.584 -0.054 0.000 1.175 109 A CA 1.433 53.436 52.037 -0.057 0.000 0.627 109 A CB -0.576 18.383 19.000 -0.069 0.000 0.815 109 A HN 0.494 nan 8.150 nan 0.000 0.443 110 I N -0.925 119.624 120.570 -0.035 0.000 2.179 110 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 110 I C 2.692 178.787 176.117 -0.036 0.000 1.088 110 I CA 1.017 62.298 61.300 -0.031 0.000 1.357 110 I CB -0.356 37.633 38.000 -0.017 0.000 1.051 110 I HN 0.201 nan 8.210 nan 0.000 0.409 111 R N 0.643 121.123 120.500 -0.032 0.000 2.073 111 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 111 R C 2.295 178.572 176.300 -0.038 0.000 1.134 111 R CA 1.234 57.315 56.100 -0.032 0.000 0.952 111 R CB -1.013 29.271 30.300 -0.027 0.000 0.850 111 R HN 0.198 nan 8.270 nan 0.000 0.433 112 R N 0.950 121.424 120.500 -0.043 0.000 2.103 112 R HA -0.054 4.286 4.340 -0.000 0.000 0.242 112 R C 2.056 178.322 176.300 -0.056 0.000 1.142 112 R CA 1.867 57.938 56.100 -0.048 0.000 0.960 112 R CB -0.825 29.441 30.300 -0.057 0.000 0.858 112 R HN 0.312 nan 8.270 nan 0.000 0.439 113 A N 0.091 122.873 122.820 -0.064 0.000 1.969 113 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 113 A C 1.895 179.439 177.584 -0.067 0.000 1.169 113 A CA 1.519 53.511 52.037 -0.076 0.000 0.635 113 A CB -0.344 18.605 19.000 -0.085 0.000 0.810 113 A HN 0.481 nan 8.150 nan 0.000 0.445 114 E N 0.003 120.171 120.200 -0.053 0.000 2.047 114 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 114 E C 1.914 178.489 176.600 -0.042 0.000 0.987 114 E CA 1.234 57.607 56.400 -0.046 0.000 0.799 114 E CB -0.230 29.447 29.700 -0.039 0.000 0.752 114 E HN 0.728 nan 8.360 nan 0.000 0.449 115 E N 0.541 120.718 120.200 -0.038 0.000 2.130 115 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 115 E C 1.976 178.555 176.600 -0.035 0.000 0.998 115 E CA 1.127 57.507 56.400 -0.033 0.000 0.806 115 E CB 0.004 29.686 29.700 -0.030 0.000 0.738 115 E HN 0.076 nan 8.360 nan 0.000 0.459 116 V N -0.147 119.741 119.914 -0.043 0.000 3.541 116 V HA 0.069 4.189 4.120 -0.000 0.000 0.267 116 V C 1.215 177.277 176.094 -0.053 0.000 1.213 116 V CA 0.925 63.197 62.300 -0.046 0.000 1.149 116 V CB 0.133 31.924 31.823 -0.053 0.000 0.822 116 V HN 0.533 nan 8.190 nan 0.000 0.462 117 G N 0.810 109.577 108.800 -0.056 0.000 2.171 117 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 117 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 117 G C -0.157 174.692 174.900 -0.085 0.000 1.039 117 G CA 0.086 45.151 45.100 -0.059 0.000 0.759 117 G HN 0.429 nan 8.290 nan 0.000 0.501 118 L N 0.118 121.276 121.223 -0.108 0.000 2.307 118 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 118 L C 1.241 178.010 176.870 -0.168 0.000 1.023 118 L CA -0.973 53.764 54.840 -0.172 0.000 0.810 118 L CB 1.427 43.372 42.059 -0.191 0.000 1.231 118 L HN 0.182 nan 8.230 nan 0.000 0.423 119 M N 2.060 121.528 119.600 -0.220 0.000 2.232 119 M HA 0.177 4.657 4.480 -0.000 0.000 0.321 119 M C 0.123 176.373 176.300 -0.083 0.000 1.101 119 M CA 0.204 55.451 55.300 -0.088 0.000 1.181 119 M CB 0.895 33.537 32.600 0.070 0.000 1.432 119 M HN 0.580 nan 8.290 nan 0.000 0.457 120 T N 0.816 115.416 114.554 0.076 0.000 2.824 120 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 120 T C -0.624 174.247 174.700 0.286 0.000 0.993 120 T CA -0.902 61.265 62.100 0.112 0.000 0.967 120 T CB 1.372 70.264 68.868 0.041 0.000 0.960 120 T HN 0.769 nan 8.240 nan 0.000 0.441 121 M N 4.177 123.962 119.600 0.309 0.000 2.016 121 M HA 0.446 4.926 4.480 -0.000 0.000 0.315 121 M C -1.619 174.797 176.300 0.195 0.000 0.930 121 M CA -0.695 54.795 55.300 0.318 0.000 0.899 121 M CB 0.657 33.436 32.600 0.298 0.000 1.401 121 M HN 0.541 nan 8.290 nan 0.000 0.386 122 V N 3.753 123.758 119.914 0.152 0.000 2.432 122 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 122 V C 0.104 176.251 176.094 0.088 0.000 1.043 122 V CA -0.670 61.693 62.300 0.106 0.000 0.925 122 V CB 0.877 32.745 31.823 0.075 0.000 0.985 122 V HN 0.873 nan 8.190 nan 0.000 0.466 123 C N 4.407 123.753 119.300 0.077 0.000 2.539 123 C HA 0.697 5.157 4.460 -0.000 0.000 0.392 123 C C 0.810 175.806 174.990 0.010 0.000 1.269 123 C CA -0.411 58.628 59.018 0.034 0.000 2.250 123 C CB 0.511 28.252 27.740 0.002 0.000 2.584 123 C HN 1.032 nan 8.230 nan 0.000 0.589 124 S N 1.488 117.183 115.700 -0.009 0.000 2.595 124 S HA 0.453 4.923 4.470 -0.000 0.000 0.281 124 S C 0.103 174.685 174.600 -0.029 0.000 1.117 124 S CA -0.690 57.504 58.200 -0.010 0.000 0.873 124 S CB 1.323 64.525 63.200 0.003 0.000 1.108 124 S HN 0.838 nan 8.310 nan 0.000 0.477 125 N N 0.669 119.353 118.700 -0.027 0.000 2.282 125 N HA 0.063 4.803 4.740 -0.000 0.000 0.185 125 N C -0.035 175.464 175.510 -0.020 0.000 1.099 125 N CA -0.061 52.970 53.050 -0.032 0.000 0.878 125 N CB -0.269 38.198 38.487 -0.033 0.000 0.993 125 N HN 0.924 nan 8.380 nan 0.000 0.481 126 N N -1.059 117.634 118.700 -0.012 0.000 3.046 126 N HA 0.235 4.975 4.740 -0.000 0.000 0.243 126 N C -2.850 172.659 175.510 -0.002 0.000 1.452 126 N CA -1.191 51.855 53.050 -0.007 0.000 0.882 126 N CB 1.641 40.124 38.487 -0.006 0.000 1.425 126 N HN -0.419 nan 8.380 nan 0.000 0.517 127 P HA -0.187 nan 4.420 nan 0.000 0.214 127 P C 1.376 178.677 177.300 0.002 0.000 1.163 127 P CA 2.605 65.706 63.100 0.002 0.000 0.889 127 P CB -0.095 31.606 31.700 0.002 0.000 0.790 128 A N -0.685 122.135 122.820 0.001 0.000 1.892 128 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 128 A C 2.380 179.965 177.584 0.002 0.000 1.188 128 A CA 2.215 54.253 52.037 0.001 0.000 0.631 128 A CB -1.802 17.198 19.000 0.001 0.000 0.822 128 A HN 0.053 nan 8.150 nan 0.000 0.447 129 V N -0.029 119.885 119.914 0.001 0.000 2.407 129 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 129 V C 2.753 178.850 176.094 0.005 0.000 1.055 129 V CA 2.226 64.527 62.300 0.002 0.000 1.049 129 V CB -0.736 31.087 31.823 -0.000 0.000 0.662 129 V HN 0.574 nan 8.190 nan 0.000 0.455 130 S N 0.301 116.004 115.700 0.005 0.000 2.382 130 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 130 S C 2.208 176.814 174.600 0.009 0.000 1.027 130 S CA 1.402 59.607 58.200 0.009 0.000 0.991 130 S CB -0.424 62.781 63.200 0.010 0.000 0.823 130 S HN 0.668 nan 8.310 nan 0.000 0.469 131 A N 1.580 124.404 122.820 0.006 0.000 1.898 131 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 131 A C 2.371 179.957 177.584 0.004 0.000 1.181 131 A CA 1.572 53.611 52.037 0.004 0.000 0.620 131 A CB -1.088 17.913 19.000 0.003 0.000 0.819 131 A HN 0.505 nan 8.150 nan 0.000 0.442 132 A N -0.540 122.282 122.820 0.004 0.000 1.902 132 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 132 A C 2.218 179.805 177.584 0.005 0.000 1.181 132 A CA 1.816 53.856 52.037 0.004 0.000 0.623 132 A CB -0.953 18.050 19.000 0.004 0.000 0.818 132 A HN 0.387 nan 8.150 nan 0.000 0.443 133 V N -0.187 119.732 119.914 0.009 0.000 2.407 133 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 133 V C 3.036 179.135 176.094 0.008 0.000 1.055 133 V CA 1.860 64.168 62.300 0.012 0.000 1.049 133 V CB -1.122 30.713 31.823 0.020 0.000 0.662 133 V HN 0.627 nan 8.190 nan 0.000 0.455 134 A N 0.049 122.873 122.820 0.006 0.000 1.933 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 134 A C 2.363 179.944 177.584 -0.005 0.000 1.175 134 A CA 1.906 53.943 52.037 -0.000 0.000 0.628 134 A CB -0.713 18.288 19.000 0.000 0.000 0.814 134 A HN 0.592 nan 8.150 nan 0.000 0.444 135 A N -0.573 122.245 122.820 -0.003 0.000 2.172 135 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 135 A C 1.831 179.411 177.584 -0.007 0.000 1.154 135 A CA 1.071 53.105 52.037 -0.005 0.000 0.701 135 A CB -0.490 18.508 19.000 -0.003 0.000 0.789 135 A HN 0.483 nan 8.150 nan 0.000 0.465 136 L N -1.398 119.822 121.223 -0.005 0.000 2.591 136 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 136 L C 0.700 177.562 176.870 -0.012 0.000 1.133 136 L CA 0.285 55.121 54.840 -0.006 0.000 0.880 136 L CB -0.583 41.475 42.059 -0.001 0.000 1.033 136 L HN 0.518 nan 8.230 nan 0.000 0.450 137 N N 0.103 118.794 118.700 -0.016 0.000 2.727 137 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 137 N C -2.468 173.021 175.510 -0.036 0.000 1.040 137 N CA 0.051 53.084 53.050 -0.027 0.000 0.712 137 N CB -0.562 37.908 38.487 -0.028 0.000 0.912 137 N HN 0.184 nan 8.380 nan 0.000 0.545 138 P HA 0.277 nan 4.420 nan 0.000 0.282 138 P C 0.444 177.690 177.300 -0.089 0.000 1.287 138 P CA -0.509 62.573 63.100 -0.029 0.000 0.792 138 P CB 0.652 32.360 31.700 0.013 0.000 1.163 139 D N -1.253 119.073 120.400 -0.123 0.000 2.120 139 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 139 D C 0.108 176.039 176.300 -0.614 0.000 0.972 139 D CA 1.905 55.667 54.000 -0.397 0.000 0.837 139 D CB -0.089 40.468 40.800 -0.405 0.000 0.989 139 D HN 0.406 nan 8.370 nan 0.000 0.469 140 Y N -0.900 119.430 120.300 0.050 0.000 2.545 140 Y HA 0.464 5.014 4.550 -0.000 0.000 0.348 140 Y C -0.338 175.585 175.900 0.038 0.000 1.002 140 Y CA -1.146 56.980 58.100 0.042 0.000 1.039 140 Y CB 2.376 40.865 38.460 0.049 0.000 1.271 140 Y HN -0.357 nan 8.280 nan 0.000 0.467 141 V N 2.084 122.109 119.914 0.186 0.000 2.487 141 V HA 0.892 5.012 4.120 -0.000 0.000 0.298 141 V C -1.059 175.093 176.094 0.097 0.000 1.028 141 V CA -0.586 61.781 62.300 0.110 0.000 0.860 141 V CB 1.089 32.950 31.823 0.064 0.000 0.991 141 V HN 0.906 nan 8.190 nan 0.000 0.427 142 A N 6.728 129.592 122.820 0.073 0.000 2.267 142 A HA 0.725 5.045 4.320 -0.000 0.000 0.315 142 A C -0.548 177.048 177.584 0.019 0.000 1.297 142 A CA -0.508 51.555 52.037 0.043 0.000 0.865 142 A CB 1.003 20.026 19.000 0.039 0.000 1.165 142 A HN 1.092 nan 8.150 nan 0.000 0.513 143 V N 2.827 122.749 119.914 0.013 0.000 2.455 143 V HA 0.295 4.415 4.120 -0.000 0.000 0.273 143 V C 0.110 176.196 176.094 -0.012 0.000 1.045 143 V CA 0.081 62.381 62.300 -0.000 0.000 0.976 143 V CB 0.211 32.036 31.823 0.004 0.000 0.993 143 V HN 0.866 nan 8.190 nan 0.000 0.475 144 E N 5.762 125.944 120.200 -0.030 0.000 2.343 144 E HA 0.304 4.654 4.350 -0.000 0.000 0.260 144 E C -2.849 173.724 176.600 -0.044 0.000 0.908 144 E CA -1.892 54.484 56.400 -0.039 0.000 0.814 144 E CB 2.402 32.061 29.700 -0.068 0.000 1.302 144 E HN 0.453 nan 8.360 nan 0.000 0.408 145 P HA 0.029 nan 4.420 nan 0.000 0.266 145 P C -2.094 175.192 177.300 -0.024 0.000 1.215 145 P CA -0.972 62.115 63.100 -0.021 0.000 0.763 145 P CB 0.487 32.181 31.700 -0.010 0.000 0.806 146 P HA -0.189 nan 4.420 nan 0.000 0.218 146 P C 0.789 178.085 177.300 -0.007 0.000 1.148 146 P CA 1.409 64.493 63.100 -0.028 0.000 0.822 146 P CB -0.054 31.628 31.700 -0.030 0.000 0.784 147 E N -0.841 119.356 120.200 -0.005 0.000 2.409 147 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 147 E C 1.488 178.092 176.600 0.007 0.000 1.024 147 E CA 0.782 57.183 56.400 0.002 0.000 0.861 147 E CB -0.802 28.898 29.700 0.001 0.000 0.788 147 E HN 0.313 nan 8.360 nan 0.000 0.521 148 L N -0.082 121.146 121.223 0.007 0.000 2.701 148 L HA 0.152 4.492 4.340 -0.000 0.000 0.238 148 L C 1.377 178.261 176.870 0.023 0.000 1.106 148 L CA -0.252 54.596 54.840 0.013 0.000 0.898 148 L CB -0.023 42.041 42.059 0.008 0.000 1.188 148 L HN 0.083 nan 8.230 nan 0.000 0.508 149 I N 1.490 122.075 120.570 0.025 0.000 2.354 149 I HA -0.299 3.871 4.170 -0.000 0.000 0.258 149 I C 1.747 177.909 176.117 0.076 0.000 1.111 149 I CA 2.176 63.506 61.300 0.049 0.000 1.390 149 I CB -1.130 36.901 38.000 0.052 0.000 1.072 149 I HN 0.411 nan 8.210 nan 0.000 0.441 150 G N -1.232 107.607 108.800 0.064 0.000 3.738 150 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.241 150 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.241 150 G C 1.173 176.104 174.900 0.052 0.000 1.068 150 G CA 0.615 45.761 45.100 0.077 0.000 0.899 150 G HN 0.354 nan 8.290 nan 0.000 0.519 151 T N -1.802 112.774 114.554 0.037 0.000 3.025 151 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 151 T C 2.124 176.836 174.700 0.020 0.000 1.126 151 T CA 1.178 63.293 62.100 0.026 0.000 1.105 151 T CB -0.256 68.623 68.868 0.019 0.000 0.884 151 T HN 1.421 nan 8.240 nan 0.000 0.522 152 G N 1.273 110.086 108.800 0.021 0.000 2.162 152 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 152 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 152 G C 0.032 174.938 174.900 0.009 0.000 0.976 152 G CA 0.143 45.250 45.100 0.012 0.000 0.655 152 G HN 0.691 nan 8.290 nan 0.000 0.533 153 I N 1.750 122.326 120.570 0.011 0.000 2.297 153 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 153 I C -2.034 174.088 176.117 0.008 0.000 1.033 153 I CA -2.326 58.979 61.300 0.008 0.000 1.253 153 I CB 1.394 39.399 38.000 0.008 0.000 1.396 153 I HN -0.163 nan 8.210 nan 0.000 0.476 154 P HA -0.083 nan 4.420 nan 0.000 0.264 154 P C 1.105 178.408 177.300 0.005 0.000 1.183 154 P CA -0.013 63.090 63.100 0.005 0.000 0.763 154 P CB 0.651 32.353 31.700 0.004 0.000 0.807 155 V N 1.291 121.207 119.914 0.005 0.000 2.667 155 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 155 V C 1.751 177.846 176.094 0.003 0.000 1.065 155 V CA 1.921 64.223 62.300 0.003 0.000 1.083 155 V CB -1.652 30.173 31.823 0.002 0.000 0.692 155 V HN 0.538 nan 8.190 nan 0.000 0.468 156 S N 0.107 115.809 115.700 0.003 0.000 2.428 156 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 156 S C 1.889 176.491 174.600 0.004 0.000 1.014 156 S CA 1.179 59.381 58.200 0.003 0.000 0.957 156 S CB -0.352 62.850 63.200 0.003 0.000 0.784 156 S HN 0.687 nan 8.310 nan 0.000 0.499 157 K N 1.597 121.999 120.400 0.004 0.000 2.020 157 K HA 0.306 4.626 4.320 -0.000 0.000 0.206 157 K C 0.876 177.478 176.600 0.003 0.000 1.038 157 K CA 0.936 57.225 56.287 0.004 0.000 0.947 157 K CB -0.180 32.322 32.500 0.004 0.000 0.744 157 K HN 0.407 nan 8.250 nan 0.000 0.442 158 A N 1.322 124.144 122.820 0.003 0.000 2.305 158 A HA 0.331 4.651 4.320 -0.000 0.000 0.322 158 A C -0.673 176.912 177.584 0.003 0.000 1.187 158 A CA -0.293 51.746 52.037 0.003 0.000 0.825 158 A CB 0.417 19.419 19.000 0.003 0.000 1.164 158 A HN 0.378 nan 8.150 nan 0.000 0.498 159 K N 0.463 120.864 120.400 0.002 0.000 3.161 159 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 159 K C -2.163 174.439 176.600 0.002 0.000 1.115 159 K CA 0.735 57.023 56.287 0.002 0.000 0.789 159 K CB -1.561 30.939 32.500 0.001 0.000 1.256 159 K HN 0.512 nan 8.250 nan 0.000 0.492 160 P HA -0.177 nan 4.420 nan 0.000 0.222 160 P C 0.675 177.977 177.300 0.003 0.000 1.147 160 P CA 1.215 64.317 63.100 0.003 0.000 0.790 160 P CB 0.190 31.892 31.700 0.004 0.000 0.780 161 E N -0.641 119.560 120.200 0.003 0.000 2.153 161 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 161 E C 1.855 178.456 176.600 0.003 0.000 0.988 161 E CA 0.879 57.281 56.400 0.003 0.000 0.811 161 E CB -1.562 28.140 29.700 0.002 0.000 0.746 161 E HN 0.077 nan 8.360 nan 0.000 0.466 162 V N 0.931 120.847 119.914 0.002 0.000 2.594 162 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 162 V C 2.021 178.117 176.094 0.003 0.000 1.069 162 V CA 1.462 63.763 62.300 0.002 0.000 1.082 162 V CB -0.438 31.384 31.823 -0.000 0.000 0.680 162 V HN 0.278 nan 8.190 nan 0.000 0.469 163 I N -0.736 119.837 120.570 0.004 0.000 2.339 163 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 163 I C 2.514 178.636 176.117 0.008 0.000 1.096 163 I CA 1.309 62.612 61.300 0.006 0.000 1.408 163 I CB -0.564 37.440 38.000 0.006 0.000 1.092 163 I HN 0.221 nan 8.210 nan 0.000 0.423 164 T N 1.074 115.632 114.554 0.006 0.000 2.708 164 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 164 T C 1.715 176.419 174.700 0.006 0.000 1.037 164 T CA 1.390 63.494 62.100 0.006 0.000 1.146 164 T CB -0.284 68.588 68.868 0.005 0.000 0.865 164 T HN 0.270 nan 8.240 nan 0.000 0.435 165 N N 1.109 119.813 118.700 0.005 0.000 2.223 165 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 165 N C 2.288 177.802 175.510 0.006 0.000 1.016 165 N CA 1.784 54.837 53.050 0.005 0.000 0.863 165 N CB -0.667 37.822 38.487 0.003 0.000 0.983 165 N HN 0.644 nan 8.380 nan 0.000 0.429 166 T N -0.941 113.617 114.554 0.007 0.000 2.701 166 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 166 T C 2.184 176.891 174.700 0.011 0.000 1.040 166 T CA 1.188 63.293 62.100 0.009 0.000 1.147 166 T CB -0.875 68.000 68.868 0.011 0.000 0.865 166 T HN -0.090 nan 8.240 nan 0.000 0.426 167 V N 2.316 122.237 119.914 0.012 0.000 2.324 167 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 167 V C 2.797 178.897 176.094 0.010 0.000 1.060 167 V CA 2.258 64.566 62.300 0.013 0.000 1.042 167 V CB -0.863 30.968 31.823 0.013 0.000 0.650 167 V HN 0.598 nan 8.190 nan 0.000 0.450 168 E N -0.048 120.156 120.200 0.008 0.000 2.015 168 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 168 E C 2.314 178.917 176.600 0.005 0.000 0.991 168 E CA 1.254 57.657 56.400 0.006 0.000 0.802 168 E CB -0.259 29.444 29.700 0.005 0.000 0.759 168 E HN 0.453 nan 8.360 nan 0.000 0.447 169 L N 0.945 122.171 121.223 0.005 0.000 2.012 169 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 169 L C 2.574 179.446 176.870 0.004 0.000 1.073 169 L CA 0.945 55.787 54.840 0.004 0.000 0.748 169 L CB -0.482 41.580 42.059 0.004 0.000 0.891 169 L HN 0.076 nan 8.230 nan 0.000 0.431 170 V N -0.026 119.892 119.914 0.006 0.000 2.255 170 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 170 V C 2.531 178.627 176.094 0.002 0.000 1.051 170 V CA 2.114 64.417 62.300 0.006 0.000 1.018 170 V CB -0.589 31.241 31.823 0.011 0.000 0.641 170 V HN 0.455 nan 8.190 nan 0.000 0.445 171 K N 0.258 120.661 120.400 0.004 0.000 2.103 171 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 171 K C 2.287 178.887 176.600 -0.000 0.000 1.048 171 K CA 1.999 58.287 56.287 0.002 0.000 0.930 171 K CB -0.169 32.334 32.500 0.004 0.000 0.716 171 K HN 0.414 nan 8.250 nan 0.000 0.444 172 K N 0.084 120.484 120.400 0.000 0.000 2.103 172 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 172 K C 1.793 178.392 176.600 -0.002 0.000 1.052 172 K CA 1.085 57.371 56.287 -0.001 0.000 0.945 172 K CB 0.219 32.719 32.500 0.000 0.000 0.722 172 K HN 0.012 nan 8.250 nan 0.000 0.443 173 V N 0.970 120.883 119.914 -0.002 0.000 2.346 173 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 173 V C 0.744 176.834 176.094 -0.006 0.000 1.037 173 V CA 0.988 63.286 62.300 -0.003 0.000 1.029 173 V CB -0.239 31.583 31.823 -0.002 0.000 0.663 173 V HN 0.393 nan 8.190 nan 0.000 0.454 174 N N -0.854 117.841 118.700 -0.008 0.000 2.664 174 N HA 0.237 4.977 4.740 -0.000 0.000 0.268 174 N C -2.502 172.999 175.510 -0.015 0.000 1.222 174 N CA -1.192 51.850 53.050 -0.013 0.000 0.805 174 N CB 2.025 40.502 38.487 -0.016 0.000 1.399 174 N HN -0.062 nan 8.380 nan 0.000 0.547 175 P HA -0.069 nan 4.420 nan 0.000 0.221 175 P C 0.526 177.814 177.300 -0.020 0.000 1.145 175 P CA 1.207 64.300 63.100 -0.013 0.000 0.795 175 P CB 0.501 32.196 31.700 -0.010 0.000 0.775 176 E N -1.040 119.142 120.200 -0.030 0.000 2.299 176 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 176 E C 0.301 176.857 176.600 -0.073 0.000 0.998 176 E CA 0.186 56.558 56.400 -0.047 0.000 0.851 176 E CB 0.044 29.715 29.700 -0.050 0.000 0.795 176 E HN 0.082 nan 8.360 nan 0.000 0.492 177 V N 2.974 122.852 119.914 -0.061 0.000 2.614 177 V HA 0.034 4.154 4.120 -0.000 0.000 0.291 177 V C 0.376 176.442 176.094 -0.046 0.000 1.049 177 V CA 0.013 62.267 62.300 -0.076 0.000 1.038 177 V CB 0.933 32.732 31.823 -0.041 0.000 0.980 177 V HN 0.035 nan 8.190 nan 0.000 0.481 178 K N 3.339 123.706 120.400 -0.056 0.000 2.123 178 K HA 0.645 4.965 4.320 -0.000 0.000 0.259 178 K C -0.792 175.885 176.600 0.128 0.000 0.960 178 K CA -0.627 55.691 56.287 0.052 0.000 0.872 178 K CB 2.223 34.794 32.500 0.119 0.000 1.079 178 K HN 0.390 nan 8.250 nan 0.000 0.440 179 V N 3.768 123.746 119.914 0.107 0.000 2.483 179 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 179 V C 0.077 176.218 176.094 0.079 0.000 1.035 179 V CA -0.834 61.519 62.300 0.089 0.000 0.896 179 V CB 1.367 33.219 31.823 0.050 0.000 0.986 179 V HN 0.506 nan 8.190 nan 0.000 0.447 180 L N 3.856 125.115 121.223 0.061 0.000 2.309 180 L HA 0.823 5.163 4.340 -0.000 0.000 0.261 180 L C -0.437 176.441 176.870 0.013 0.000 1.021 180 L CA -0.608 54.243 54.840 0.018 0.000 0.823 180 L CB 2.347 44.393 42.059 -0.022 0.000 1.366 180 L HN 0.860 nan 8.230 nan 0.000 0.423 181 C N -0.977 118.323 119.300 0.001 0.000 2.889 181 C HA 1.035 5.494 4.460 -0.000 0.000 0.307 181 C C 0.042 175.031 174.990 -0.002 0.000 1.251 181 C CA -0.428 58.591 59.018 0.002 0.000 1.593 181 C CB 0.988 28.730 27.740 0.003 0.000 2.104 181 C HN 0.954 nan 8.230 nan 0.000 0.476 182 G N -0.175 108.626 108.800 0.002 0.000 2.708 182 G HA2 0.986 4.946 3.960 -0.000 0.000 0.289 182 G HA3 0.986 4.946 3.960 -0.000 0.000 0.289 182 G C -0.556 174.350 174.900 0.011 0.000 1.416 182 G CA -0.125 44.980 45.100 0.009 0.000 0.829 182 G HN 2.707 nan 8.290 nan 0.000 0.480 183 A N -1.723 121.111 122.820 0.024 0.000 2.433 183 A HA 0.484 4.804 4.320 -0.000 0.000 0.685 183 A C 1.414 179.009 177.584 0.019 0.000 0.144 183 A CA 1.101 53.153 52.037 0.026 0.000 0.043 183 A CB -1.245 17.762 19.000 0.013 0.000 3.967 183 A HN 2.966 nan 8.150 nan 0.000 0.547 184 G N 0.581 109.394 108.800 0.023 0.000 2.205 184 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.261 184 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.261 184 G C 0.263 175.167 174.900 0.007 0.000 0.980 184 G CA 0.298 45.406 45.100 0.014 0.000 0.632 184 G HN 1.925 nan 8.290 nan 0.000 0.533 185 I N 2.469 123.042 120.570 0.006 0.000 2.581 185 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 185 I C 1.453 177.567 176.117 -0.005 0.000 1.129 185 I CA 1.433 62.733 61.300 0.000 0.000 1.397 185 I CB 0.616 38.614 38.000 -0.003 0.000 1.399 185 I HN 0.444 nan 8.210 nan 0.000 0.537 186 S N 2.405 118.102 115.700 -0.005 0.000 2.648 186 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 186 S C 0.663 175.262 174.600 -0.003 0.000 1.080 186 S CA -0.313 57.881 58.200 -0.009 0.000 1.159 186 S CB 0.558 63.752 63.200 -0.010 0.000 1.091 186 S HN 0.510 nan 8.310 nan 0.000 0.605 187 T N 1.612 116.167 114.554 0.001 0.000 2.895 187 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 187 T C 1.376 176.082 174.700 0.009 0.000 1.014 187 T CA -0.061 62.043 62.100 0.007 0.000 1.037 187 T CB 1.455 70.327 68.868 0.007 0.000 1.006 187 T HN 0.281 nan 8.240 nan 0.000 0.468 188 G N 0.551 109.360 108.800 0.016 0.000 2.448 188 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 188 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 188 G C 1.193 176.102 174.900 0.014 0.000 1.127 188 G CA 0.627 45.738 45.100 0.018 0.000 0.766 188 G HN 0.814 nan 8.290 nan 0.000 0.552 189 E N 0.476 120.683 120.200 0.012 0.000 2.072 189 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 189 E C 1.743 178.347 176.600 0.007 0.000 0.985 189 E CA 1.078 57.484 56.400 0.010 0.000 0.801 189 E CB 0.022 29.727 29.700 0.009 0.000 0.750 189 E HN 0.309 nan 8.360 nan 0.000 0.452 190 D N 0.134 120.538 120.400 0.006 0.000 2.144 190 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 190 D C 2.059 178.360 176.300 0.002 0.000 0.984 190 D CA 0.913 54.915 54.000 0.003 0.000 0.834 190 D CB -0.141 40.660 40.800 0.002 0.000 0.955 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 V N 1.180 121.095 119.914 0.001 0.000 2.427 191 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 191 V C 2.478 178.573 176.094 0.002 0.000 1.051 191 V CA 1.425 63.724 62.300 -0.002 0.000 1.048 191 V CB -0.412 31.409 31.823 -0.003 0.000 0.666 191 V HN 0.168 nan 8.190 nan 0.000 0.456 192 K N 0.247 120.650 120.400 0.006 0.000 2.057 192 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 192 K C 2.250 178.854 176.600 0.007 0.000 1.050 192 K CA 1.421 57.712 56.287 0.008 0.000 0.935 192 K CB -0.075 32.431 32.500 0.010 0.000 0.715 192 K HN 0.394 nan 8.250 nan 0.000 0.439 193 K N 0.283 120.686 120.400 0.006 0.000 2.002 193 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 193 K C 2.250 178.854 176.600 0.005 0.000 1.048 193 K CA 1.285 57.575 56.287 0.006 0.000 0.930 193 K CB -0.278 32.225 32.500 0.005 0.000 0.714 193 K HN 0.194 nan 8.250 nan 0.000 0.438 194 A N 1.811 124.633 122.820 0.004 0.000 1.884 194 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 194 A C 2.177 179.765 177.584 0.005 0.000 1.197 194 A CA 1.820 53.859 52.037 0.003 0.000 0.637 194 A CB -0.873 18.127 19.000 -0.000 0.000 0.827 194 A HN 0.244 nan 8.150 nan 0.000 0.450 195 I N -0.632 119.941 120.570 0.005 0.000 2.286 195 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 195 I C 2.471 178.594 176.117 0.010 0.000 1.115 195 I CA 1.600 62.904 61.300 0.008 0.000 1.392 195 I CB -0.554 37.450 38.000 0.008 0.000 1.065 195 I HN 0.450 nan 8.210 nan 0.000 0.418 196 E N 0.973 121.178 120.200 0.009 0.000 2.118 196 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 196 E C 2.060 178.665 176.600 0.009 0.000 0.992 196 E CA 1.094 57.499 56.400 0.009 0.000 0.804 196 E CB -0.180 29.524 29.700 0.008 0.000 0.741 196 E HN 0.497 nan 8.360 nan 0.000 0.458 197 L N -0.209 121.019 121.223 0.008 0.000 2.633 197 L HA 0.014 4.354 4.340 -0.000 0.000 0.235 197 L C 1.395 178.272 176.870 0.010 0.000 1.163 197 L CA 0.581 55.426 54.840 0.008 0.000 0.859 197 L CB -0.227 41.836 42.059 0.007 0.000 0.973 197 L HN 0.367 nan 8.230 nan 0.000 0.451 198 G N -1.135 107.672 108.800 0.012 0.000 2.184 198 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 198 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 198 G C 0.338 175.250 174.900 0.019 0.000 0.995 198 G CA 0.024 45.133 45.100 0.015 0.000 0.651 198 G HN 0.237 nan 8.290 nan 0.000 0.511 199 T N -0.100 114.465 114.554 0.018 0.000 2.828 199 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 199 T C 1.288 176.003 174.700 0.025 0.000 1.019 199 T CA 0.455 62.568 62.100 0.022 0.000 1.031 199 T CB 2.096 70.972 68.868 0.014 0.000 1.001 199 T HN 0.270 nan 8.240 nan 0.000 0.531 200 V N 0.865 120.800 119.914 0.034 0.000 3.578 200 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 200 V C 0.895 176.991 176.094 0.004 0.000 1.376 200 V CA 1.007 63.330 62.300 0.038 0.000 1.083 200 V CB -0.157 31.719 31.823 0.088 0.000 0.911 200 V HN 1.134 nan 8.190 nan 0.000 0.433 201 G N -0.861 107.930 108.800 -0.015 0.000 2.333 201 G HA2 0.404 4.364 3.960 -0.000 0.000 0.288 201 G HA3 0.404 4.364 3.960 -0.000 0.000 0.288 201 G C -1.921 172.949 174.900 -0.050 0.000 1.286 201 G CA -0.053 45.018 45.100 -0.049 0.000 0.865 201 G HN -0.073 nan 8.290 nan 0.000 0.506 202 V N -0.072 119.799 119.914 -0.072 0.000 3.007 202 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 202 V C -1.159 174.890 176.094 -0.075 0.000 1.120 202 V CA -0.742 61.524 62.300 -0.056 0.000 0.980 202 V CB 1.956 33.757 31.823 -0.037 0.000 1.033 202 V HN 1.017 nan 8.190 nan 0.000 0.429 203 L N 5.954 127.150 121.223 -0.046 0.000 2.325 203 L HA 0.878 5.218 4.340 -0.000 0.000 0.281 203 L C -0.932 175.941 176.870 0.006 0.000 1.004 203 L CA -0.020 54.800 54.840 -0.034 0.000 0.823 203 L CB 1.118 43.172 42.059 -0.009 0.000 1.236 203 L HN 0.630 nan 8.230 nan 0.000 0.415 204 L N 3.637 124.866 121.223 0.009 0.000 2.397 204 L HA 1.119 5.459 4.340 -0.000 0.000 0.251 204 L C -0.249 176.651 176.870 0.051 0.000 1.064 204 L CA 0.185 55.043 54.840 0.029 0.000 0.859 204 L CB 1.170 43.230 42.059 0.002 0.000 1.468 204 L HN 0.481 nan 8.230 nan 0.000 0.411 205 A N -0.143 122.706 122.820 0.048 0.000 1.730 205 A HA 0.302 4.622 4.320 -0.000 0.000 0.160 205 A C 1.597 179.120 177.584 -0.101 0.000 1.746 205 A CA 0.758 52.824 52.037 0.048 0.000 1.283 205 A CB -0.906 18.201 19.000 0.180 0.000 0.995 205 A HN 1.045 nan 8.150 nan 0.000 0.764 206 S N 0.740 116.365 115.700 -0.126 0.000 2.402 206 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 206 S C 1.982 176.469 174.600 -0.189 0.000 1.030 206 S CA 1.868 59.904 58.200 -0.273 0.000 1.003 206 S CB -1.293 61.834 63.200 -0.121 0.000 0.813 206 S HN 1.267 nan 8.310 nan 0.000 0.477 207 G N 1.034 109.773 108.800 -0.101 0.000 2.469 207 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.220 207 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.220 207 G C 1.347 176.190 174.900 -0.094 0.000 1.136 207 G CA 1.293 46.347 45.100 -0.076 0.000 0.759 207 G HN 0.537 nan 8.290 nan 0.000 0.562 208 V N -0.720 119.123 119.914 -0.119 0.000 2.581 208 V HA -0.003 4.117 4.120 -0.000 0.000 0.240 208 V C 2.850 178.822 176.094 -0.203 0.000 1.054 208 V CA 1.720 63.942 62.300 -0.129 0.000 1.076 208 V CB -0.437 31.323 31.823 -0.106 0.000 0.748 208 V HN 0.326 nan 8.190 nan 0.000 0.474 209 T N 0.085 114.465 114.554 -0.290 0.000 2.737 209 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 209 T C 1.630 176.100 174.700 -0.384 0.000 1.040 209 T CA 1.483 63.327 62.100 -0.427 0.000 1.142 209 T CB -0.140 68.310 68.868 -0.697 0.000 0.861 209 T HN 0.350 nan 8.240 nan 0.000 0.456 210 K N 0.394 120.599 120.400 -0.326 0.000 2.358 210 K HA 0.374 4.694 4.320 -0.000 0.000 0.197 210 K C 0.632 177.154 176.600 -0.131 0.000 1.025 210 K CA -0.111 56.046 56.287 -0.217 0.000 1.104 210 K CB 0.506 32.892 32.500 -0.191 0.000 0.855 210 K HN 0.248 nan 8.250 nan 0.000 0.531 211 A N 2.079 124.825 122.820 -0.124 0.000 2.488 211 A HA 0.038 4.358 4.320 -0.000 0.000 0.249 211 A C 1.032 178.580 177.584 -0.060 0.000 1.083 211 A CA 0.038 52.030 52.037 -0.075 0.000 0.768 211 A CB 0.315 19.277 19.000 -0.062 0.000 1.017 211 A HN 0.153 nan 8.150 nan 0.000 0.496 212 K N 0.616 120.993 120.400 -0.038 0.000 2.103 212 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 212 K C -0.055 176.533 176.600 -0.020 0.000 1.048 212 K CA 1.805 58.076 56.287 -0.028 0.000 0.930 212 K CB 0.085 32.574 32.500 -0.017 0.000 0.716 212 K HN 0.795 nan 8.250 nan 0.000 0.444 213 D N -0.649 119.746 120.400 -0.010 0.000 2.404 213 D HA 0.167 4.807 4.640 -0.000 0.000 0.267 213 D C -2.213 174.098 176.300 0.020 0.000 1.194 213 D CA -2.506 51.500 54.000 0.011 0.000 0.910 213 D CB 1.387 42.204 40.800 0.028 0.000 1.090 213 D HN -0.233 nan 8.370 nan 0.000 0.511 214 P HA -0.207 nan 4.420 nan 0.000 0.216 214 P C 1.194 178.502 177.300 0.014 0.000 1.157 214 P CA 1.086 64.168 63.100 -0.030 0.000 0.880 214 P CB 0.370 32.028 31.700 -0.070 0.000 0.791 215 E N -0.046 120.204 120.200 0.084 0.000 2.038 215 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 215 E C 2.118 178.985 176.600 0.445 0.000 1.000 215 E CA 1.475 57.998 56.400 0.205 0.000 0.803 215 E CB -0.289 29.649 29.700 0.396 0.000 0.750 215 E HN 0.086 nan 8.360 nan 0.000 0.448 216 K N 0.075 120.703 120.400 0.379 0.000 2.063 216 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 216 K C 2.010 178.749 176.600 0.232 0.000 1.048 216 K CA 1.383 57.870 56.287 0.335 0.000 0.928 216 K CB -0.219 32.364 32.500 0.137 0.000 0.713 216 K HN 0.160 nan 8.250 nan 0.000 0.442 217 A N 1.220 124.107 122.820 0.112 0.000 1.902 217 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 217 A C 2.089 179.683 177.584 0.017 0.000 1.181 217 A CA 1.515 53.578 52.037 0.044 0.000 0.623 217 A CB -0.510 18.486 19.000 -0.007 0.000 0.818 217 A HN 0.370 nan 8.150 nan 0.000 0.443 218 I N -2.346 118.198 120.570 -0.045 0.000 2.252 218 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 218 I C 2.409 178.434 176.117 -0.154 0.000 1.102 218 I CA 1.211 62.413 61.300 -0.163 0.000 1.385 218 I CB -0.401 37.407 38.000 -0.319 0.000 1.064 218 I HN 0.535 nan 8.210 nan 0.000 0.414 219 W N 1.050 122.350 121.300 0.001 0.000 2.358 219 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 219 W C 2.424 178.941 176.519 -0.002 0.000 1.208 219 W CA 1.145 58.491 57.345 0.001 0.000 1.274 219 W CB -0.553 28.906 29.460 -0.002 0.000 1.138 219 W HN 0.175 nan 8.180 nan 0.000 0.515 220 D N 0.641 121.167 120.400 0.209 0.000 2.104 220 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 220 D C 2.046 178.388 176.300 0.070 0.000 0.994 220 D CA 1.505 55.575 54.000 0.116 0.000 0.830 220 D CB -0.286 40.560 40.800 0.077 0.000 0.959 220 D HN 0.142 nan 8.370 nan 0.000 0.452 221 L N 0.292 121.538 121.223 0.037 0.000 2.012 221 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 221 L C 2.777 179.654 176.870 0.012 0.000 1.073 221 L CA 0.790 55.635 54.840 0.008 0.000 0.748 221 L CB -0.413 41.632 42.059 -0.023 0.000 0.891 221 L HN -0.025 nan 8.230 nan 0.000 0.431 222 V N -0.362 119.561 119.914 0.014 0.000 2.626 222 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 222 V C 2.621 178.753 176.094 0.063 0.000 1.067 222 V CA 1.706 64.020 62.300 0.024 0.000 1.081 222 V CB -0.577 31.252 31.823 0.009 0.000 0.686 222 V HN 0.646 nan 8.190 nan 0.000 0.468 223 S N 1.221 116.974 115.700 0.088 0.000 2.469 223 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 223 S C 1.766 176.395 174.600 0.049 0.000 0.998 223 S CA 1.164 59.412 58.200 0.080 0.000 0.957 223 S CB -0.526 62.724 63.200 0.083 0.000 0.764 223 S HN 0.573 nan 8.310 nan 0.000 0.514 224 G N 0.550 109.372 108.800 0.037 0.000 3.210 224 G HA2 0.472 4.432 3.960 -0.000 0.000 0.220 224 G HA3 0.472 4.432 3.960 -0.000 0.000 0.220 224 G C 0.234 175.147 174.900 0.020 0.000 1.200 224 G CA -0.214 44.900 45.100 0.024 0.000 0.834 224 G HN 0.533 nan 8.290 nan 0.000 0.524 225 I N 0.000 120.586 120.570 0.026 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.314 61.300 0.023 0.000 1.566 225 I CB 0.000 38.011 38.000 0.019 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494