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 191l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRACAGAITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.847 176.300 -0.756 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.860 0.000 0.988 1 M CB 0.000 31.585 32.600 -1.691 0.000 1.302 2 N N 2.057 120.407 118.700 -0.582 0.000 2.853 2 N HA 0.466 5.205 4.740 -0.001 0.000 0.258 2 N C -0.077 175.287 175.510 -0.244 0.000 1.444 2 N CA -0.745 52.146 53.050 -0.265 0.000 0.837 2 N CB 0.414 38.872 38.487 -0.050 0.000 1.489 2 N HN 0.673 nan 8.380 nan 0.000 0.529 3 I N -0.275 120.226 120.570 -0.114 0.000 2.248 3 I HA -0.086 4.083 4.170 -0.001 0.000 0.248 3 I C 1.093 177.019 176.117 -0.318 0.000 1.107 3 I CA 1.513 62.680 61.300 -0.222 0.000 1.373 3 I CB -0.526 37.299 38.000 -0.292 0.000 1.055 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.897 120.759 119.950 -0.146 0.000 2.113 4 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 4 F C 2.517 178.354 175.800 0.062 0.000 1.103 4 F CA 1.779 59.731 58.000 -0.079 0.000 1.248 4 F CB -0.741 38.177 39.000 -0.136 0.000 0.999 4 F HN 0.109 nan 8.300 nan 0.000 0.475 5 E N -0.245 120.018 120.200 0.104 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.213 178.759 176.600 -0.090 0.000 0.984 5 E CA 1.155 57.550 56.400 -0.008 0.000 0.806 5 E CB -0.250 29.370 29.700 -0.134 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.580 120.047 119.600 -0.221 0.000 2.067 6 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 6 M C 2.101 178.329 176.300 -0.119 0.000 1.069 6 M CA 1.485 56.593 55.300 -0.321 0.000 1.117 6 M CB 0.021 32.390 32.600 -0.385 0.000 1.334 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.454 120.722 121.223 -0.078 0.000 2.201 7 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 7 L C 2.538 179.376 176.870 -0.053 0.000 1.105 7 L CA 0.945 55.739 54.840 -0.077 0.000 0.775 7 L CB -0.579 41.358 42.059 -0.204 0.000 0.913 7 L HN 0.330 nan 8.230 nan 0.000 0.440 8 R N 0.820 121.330 120.500 0.017 0.000 2.096 8 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 8 R C 2.084 178.368 176.300 -0.026 0.000 1.127 8 R CA 1.545 57.606 56.100 -0.066 0.000 0.968 8 R CB -0.355 29.955 30.300 0.016 0.000 0.861 8 R HN 0.239 nan 8.270 nan 0.000 0.440 9 I N 0.580 121.169 120.570 0.033 0.000 2.202 9 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 9 I C 1.565 177.736 176.117 0.089 0.000 1.091 9 I CA 1.561 62.908 61.300 0.080 0.000 1.368 9 I CB -0.280 37.825 38.000 0.175 0.000 1.058 9 I HN 0.198 nan 8.210 nan 0.000 0.410 10 D N 0.360 120.838 120.400 0.130 0.000 2.144 10 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 10 D C 2.079 178.426 176.300 0.078 0.000 0.978 10 D CA 1.085 55.160 54.000 0.125 0.000 0.833 10 D CB -0.076 40.832 40.800 0.179 0.000 0.961 10 D HN 0.380 nan 8.370 nan 0.000 0.470 11 E N 0.010 120.235 120.200 0.041 0.000 2.307 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 11 E C 1.376 177.982 176.600 0.010 0.000 0.975 11 E CA 0.492 56.928 56.400 0.060 0.000 0.878 11 E CB 0.777 30.526 29.700 0.081 0.000 0.845 11 E HN 0.190 nan 8.360 nan 0.000 0.488 12 G N 1.622 110.398 108.800 -0.041 0.000 2.741 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G C -0.978 173.871 174.900 -0.084 0.000 1.364 12 G CA -0.145 44.914 45.100 -0.069 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N 0.341 121.517 121.223 -0.079 0.000 2.441 13 L HA 0.855 5.194 4.340 -0.001 0.000 0.270 13 L C -0.077 176.770 176.870 -0.037 0.000 0.973 13 L CA -0.669 54.142 54.840 -0.049 0.000 0.842 13 L CB 1.519 43.551 42.059 -0.046 0.000 1.239 13 L HN 0.822 nan 8.230 nan 0.000 0.406 14 R N 5.924 126.440 120.500 0.027 0.000 2.574 14 R HA 0.473 4.812 4.340 -0.001 0.000 0.288 14 R C -0.291 176.093 176.300 0.140 0.000 1.004 14 R CA -0.760 55.368 56.100 0.048 0.000 0.895 14 R CB 1.739 32.011 30.300 -0.045 0.000 1.191 14 R HN 0.685 nan 8.270 nan 0.000 0.444 15 L N 1.145 122.424 121.223 0.094 0.000 2.592 15 L HA 0.191 4.531 4.340 -0.001 0.000 0.227 15 L C 0.383 177.312 176.870 0.100 0.000 1.127 15 L CA 0.306 55.197 54.840 0.087 0.000 0.884 15 L CB -0.248 41.841 42.059 0.051 0.000 1.065 15 L HN 0.465 nan 8.230 nan 0.000 0.457 16 K N 0.585 121.069 120.400 0.140 0.000 2.375 16 K HA 0.442 4.761 4.320 -0.001 0.000 0.249 16 K C -0.367 176.349 176.600 0.193 0.000 0.942 16 K CA -0.611 55.752 56.287 0.127 0.000 0.806 16 K CB 1.681 34.237 32.500 0.093 0.000 1.227 16 K HN -0.114 nan 8.250 nan 0.000 0.430 17 I N 4.829 125.476 120.570 0.130 0.000 2.906 17 I HA -0.048 4.121 4.170 -0.001 0.000 0.302 17 I C -0.293 175.961 176.117 0.227 0.000 1.220 17 I CA 0.708 62.078 61.300 0.117 0.000 1.441 17 I CB -0.261 37.763 38.000 0.040 0.000 1.336 17 I HN 0.655 nan 8.210 nan 0.000 0.565 18 Y N 4.534 124.939 120.300 0.176 0.000 2.677 18 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 18 Y C -1.194 174.797 175.900 0.152 0.000 1.154 18 Y CA -1.690 56.501 58.100 0.151 0.000 1.070 18 Y CB 0.891 39.402 38.460 0.085 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.452 122.998 120.400 0.243 0.000 2.183 19 K HA 0.212 4.531 4.320 -0.001 0.000 0.274 19 K C -0.805 175.911 176.600 0.193 0.000 1.009 19 K CA -0.809 55.496 56.287 0.030 0.000 0.888 19 K CB 1.008 33.441 32.500 -0.113 0.000 1.078 19 K HN 0.812 nan 8.250 nan 0.000 0.459 20 D N 1.003 121.446 120.400 0.072 0.000 2.398 20 D HA -0.090 4.550 4.640 -0.001 0.000 0.264 20 D C 1.204 177.520 176.300 0.026 0.000 1.263 20 D CA -0.148 53.943 54.000 0.151 0.000 1.037 20 D CB -0.013 40.858 40.800 0.118 0.000 1.101 20 D HN 0.555 nan 8.370 nan 0.000 0.551 21 T N -2.870 111.697 114.554 0.021 0.000 2.881 21 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 21 T C 0.972 175.604 174.700 -0.113 0.000 1.068 21 T CA 0.946 63.030 62.100 -0.028 0.000 1.131 21 T CB -0.282 68.587 68.868 0.002 0.000 0.871 21 T HN 0.457 nan 8.240 nan 0.000 0.479 22 E N 0.951 121.015 120.200 -0.228 0.000 2.463 22 E HA 0.279 4.629 4.350 -0.001 0.000 0.193 22 E C 1.486 177.720 176.600 -0.610 0.000 1.041 22 E CA 0.413 56.557 56.400 -0.426 0.000 0.879 22 E CB 0.082 29.415 29.700 -0.612 0.000 0.997 22 E HN 0.722 nan 8.360 nan 0.000 0.478 23 G N 1.430 109.983 108.800 -0.413 0.000 2.136 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.242 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.242 23 G C -0.310 174.355 174.900 -0.391 0.000 0.989 23 G CA 0.055 44.943 45.100 -0.353 0.000 0.682 23 G HN 0.166 nan 8.290 nan 0.000 0.522 24 Y N -0.764 119.427 120.300 -0.181 0.000 2.376 24 Y HA 0.655 5.204 4.550 -0.001 0.000 0.325 24 Y C 0.649 176.401 175.900 -0.245 0.000 1.199 24 Y CA -2.164 55.803 58.100 -0.221 0.000 1.206 24 Y CB 0.515 38.915 38.460 -0.099 0.000 1.229 24 Y HN 0.141 nan 8.280 nan 0.000 0.480 25 Y N 1.163 121.528 120.300 0.108 0.000 2.465 25 Y HA 0.321 4.870 4.550 -0.001 0.000 0.331 25 Y C 0.602 176.423 175.900 -0.133 0.000 1.102 25 Y CA 0.050 58.125 58.100 -0.041 0.000 1.358 25 Y CB 0.294 38.746 38.460 -0.014 0.000 1.213 25 Y HN 0.546 nan 8.280 nan 0.000 0.525 26 T N 4.396 118.842 114.554 -0.180 0.000 2.838 26 T HA 0.737 5.086 4.350 -0.001 0.000 0.292 26 T C -1.273 173.156 174.700 -0.453 0.000 1.113 26 T CA -0.716 61.176 62.100 -0.347 0.000 1.008 26 T CB 2.131 70.624 68.868 -0.626 0.000 1.259 26 T HN 0.521 nan 8.240 nan 0.000 0.520 27 I N -0.890 119.575 120.570 -0.174 0.000 3.149 27 I HA 0.568 4.737 4.170 -0.001 0.000 0.310 27 I C 0.420 176.666 176.117 0.216 0.000 1.343 27 I CA 0.403 61.722 61.300 0.032 0.000 0.955 27 I CB 1.499 39.546 38.000 0.078 0.000 1.309 27 I HN 0.930 nan 8.210 nan 0.000 0.478 28 G N 3.939 112.894 108.800 0.257 0.000 2.531 28 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.274 28 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.274 28 G C -0.164 174.846 174.900 0.182 0.000 1.159 28 G CA 0.285 45.496 45.100 0.185 0.000 0.969 28 G HN 0.789 nan 8.290 nan 0.000 0.554 29 I N 2.735 123.359 120.570 0.090 0.000 2.325 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 29 I C 1.396 177.617 176.117 0.172 0.000 1.128 29 I CA 0.753 62.017 61.300 -0.059 0.000 1.261 29 I CB 0.180 37.807 38.000 -0.621 0.000 1.529 29 I HN 1.816 nan 8.210 nan 0.000 0.557 30 G N 2.746 111.722 108.800 0.293 0.000 2.221 30 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.265 30 G C 0.118 175.159 174.900 0.235 0.000 1.041 30 G CA 0.038 45.347 45.100 0.349 0.000 0.807 30 G HN 0.754 nan 8.290 nan 0.000 0.502 31 H N -0.368 118.776 119.070 0.123 0.000 2.846 31 H HA 0.531 5.086 4.556 -0.001 0.000 0.278 31 H C 0.675 175.990 175.328 -0.022 0.000 1.117 31 H CA -0.874 55.196 56.048 0.036 0.000 1.406 31 H CB 0.447 30.252 29.762 0.072 0.000 1.445 31 H HN 0.384 nan 8.280 nan 0.000 0.469 32 L N 5.699 126.649 121.223 -0.455 0.000 2.513 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 32 L C -0.139 176.553 176.870 -0.297 0.000 1.187 32 L CA 0.505 55.173 54.840 -0.287 0.000 0.895 32 L CB 0.226 42.155 42.059 -0.216 0.000 1.147 32 L HN 0.873 nan 8.230 nan 0.000 0.483 33 L N 3.130 124.299 121.223 -0.089 0.000 2.200 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.200 33 L C 0.822 177.675 176.870 -0.029 0.000 1.072 33 L CA 0.768 55.602 54.840 -0.009 0.000 0.787 33 L CB -0.034 42.056 42.059 0.051 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.986 112.561 114.554 -0.012 0.000 2.893 34 T HA 0.187 4.536 4.350 -0.001 0.000 0.337 34 T C -0.256 174.384 174.700 -0.101 0.000 1.587 34 T CA -0.649 61.423 62.100 -0.046 0.000 1.066 34 T CB 1.547 70.419 68.868 0.007 0.000 1.414 34 T HN -0.018 nan 8.240 nan 0.000 0.488 35 K N 0.989 121.225 120.400 -0.273 0.000 2.361 35 K HA 0.140 4.460 4.320 -0.001 0.000 0.196 35 K C 1.068 177.579 176.600 -0.148 0.000 1.039 35 K CA 0.139 56.081 56.287 -0.575 0.000 1.001 35 K CB 0.160 32.163 32.500 -0.828 0.000 0.795 35 K HN 0.557 nan 8.250 nan 0.000 0.495 36 S N 1.948 117.638 115.700 -0.017 0.000 2.560 36 S HA 0.068 4.538 4.470 -0.001 0.000 0.284 36 S C -1.683 173.045 174.600 0.213 0.000 1.327 36 S CA -1.251 56.996 58.200 0.079 0.000 1.055 36 S CB 0.802 64.032 63.200 0.051 0.000 0.868 36 S HN -0.089 nan 8.310 nan 0.000 0.506 37 P HA 0.029 nan 4.420 nan 0.000 0.223 37 P C 0.396 177.897 177.300 0.335 0.000 1.151 37 P CA 0.478 63.707 63.100 0.215 0.000 0.787 37 P CB -0.120 31.653 31.700 0.122 0.000 0.788 38 S N 0.105 115.934 115.700 0.216 0.000 2.455 38 S HA 0.123 4.592 4.470 -0.001 0.000 0.278 38 S C 1.126 175.683 174.600 -0.072 0.000 1.216 38 S CA -0.654 57.604 58.200 0.097 0.000 1.055 38 S CB -0.172 63.048 63.200 0.033 0.000 0.939 38 S HN -0.146 nan 8.310 nan 0.000 0.494 39 L N 6.199 127.330 121.223 -0.154 0.000 2.131 39 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 39 L C 1.801 178.502 176.870 -0.281 0.000 1.092 39 L CA 1.761 56.342 54.840 -0.431 0.000 0.759 39 L CB -0.724 41.195 42.059 -0.234 0.000 0.903 39 L HN 0.625 nan 8.230 nan 0.000 0.435 40 N N 0.123 118.738 118.700 -0.140 0.000 2.106 40 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 40 N C 1.886 177.338 175.510 -0.097 0.000 1.029 40 N CA 1.567 54.559 53.050 -0.097 0.000 0.848 40 N CB -0.537 37.919 38.487 -0.051 0.000 1.007 40 N HN 0.465 nan 8.380 nan 0.000 0.423 41 A N 0.991 123.761 122.820 -0.082 0.000 1.940 41 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 41 A C 2.345 179.877 177.584 -0.088 0.000 1.176 41 A CA 2.097 54.098 52.037 -0.060 0.000 0.631 41 A CB -0.917 18.067 19.000 -0.026 0.000 0.814 41 A HN 0.332 nan 8.150 nan 0.000 0.446 42 A N -0.170 122.545 122.820 -0.175 0.000 1.865 42 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 42 A C 2.106 179.608 177.584 -0.136 0.000 1.191 42 A CA 1.947 53.862 52.037 -0.202 0.000 0.623 42 A CB -0.521 18.165 19.000 -0.523 0.000 0.826 42 A HN 0.538 nan 8.150 nan 0.000 0.444 43 K N -0.111 120.196 120.400 -0.155 0.000 2.152 43 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 43 K C 2.421 178.987 176.600 -0.057 0.000 1.048 43 K CA 1.534 57.764 56.287 -0.094 0.000 0.933 43 K CB -0.178 32.269 32.500 -0.089 0.000 0.721 43 K HN 0.585 nan 8.250 nan 0.000 0.447 44 S N 0.821 116.489 115.700 -0.054 0.000 2.406 44 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 44 S C 1.744 176.331 174.600 -0.021 0.000 1.020 44 S CA 0.778 58.959 58.200 -0.032 0.000 0.965 44 S CB -0.021 63.163 63.200 -0.028 0.000 0.798 44 S HN 0.159 nan 8.310 nan 0.000 0.488 45 E N 1.122 121.310 120.200 -0.021 0.000 2.106 45 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 45 E C 2.055 178.662 176.600 0.012 0.000 0.984 45 E CA 0.851 57.252 56.400 0.001 0.000 0.806 45 E CB -0.642 29.063 29.700 0.008 0.000 0.750 45 E HN 0.512 nan 8.360 nan 0.000 0.458 46 L N 2.056 123.279 121.223 0.001 0.000 2.012 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 46 L C 1.531 178.398 176.870 -0.006 0.000 1.073 46 L CA 1.956 56.798 54.840 0.004 0.000 0.748 46 L CB -0.564 41.491 42.059 -0.006 0.000 0.891 46 L HN -0.091 nan 8.230 nan 0.000 0.431 47 D N -0.287 120.106 120.400 -0.011 0.000 2.123 47 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 47 D C 2.123 178.419 176.300 -0.008 0.000 0.992 47 D CA 1.556 55.550 54.000 -0.011 0.000 0.833 47 D CB -0.135 40.657 40.800 -0.012 0.000 0.954 47 D HN 0.463 nan 8.370 nan 0.000 0.455 48 K N 0.553 120.950 120.400 -0.005 0.000 2.148 48 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 48 K C 1.860 178.460 176.600 -0.000 0.000 1.050 48 K CA 1.072 57.358 56.287 -0.002 0.000 0.942 48 K CB 0.072 32.573 32.500 0.001 0.000 0.724 48 K HN 0.023 nan 8.250 nan 0.000 0.446 49 A N 0.932 123.751 122.820 -0.000 0.000 1.970 49 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 49 A C 1.890 179.456 177.584 -0.030 0.000 1.170 49 A CA 0.697 52.727 52.037 -0.012 0.000 0.645 49 A CB -0.127 18.860 19.000 -0.021 0.000 0.816 49 A HN 0.259 nan 8.150 nan 0.000 0.447 50 I N -1.485 119.070 120.570 -0.026 0.000 2.585 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.254 50 I C 1.818 177.926 176.117 -0.014 0.000 1.129 50 I CA 1.533 62.818 61.300 -0.024 0.000 1.455 50 I CB -1.256 36.732 38.000 -0.020 0.000 1.111 50 I HN 0.518 nan 8.210 nan 0.000 0.433 51 G N 2.398 111.192 108.800 -0.010 0.000 2.131 51 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.201 51 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.201 51 G C 0.389 175.285 174.900 -0.006 0.000 1.000 51 G CA 0.324 45.420 45.100 -0.007 0.000 0.680 51 G HN 0.573 nan 8.290 nan 0.000 0.514 52 R N -1.604 118.892 120.500 -0.007 0.000 2.747 52 R HA 0.772 5.111 4.340 -0.001 0.000 0.272 52 R C -0.433 175.863 176.300 -0.006 0.000 1.032 52 R CA -0.419 55.678 56.100 -0.006 0.000 0.896 52 R CB 0.524 30.821 30.300 -0.004 0.000 1.253 52 R HN 1.150 nan 8.270 nan 0.000 0.461 53 A N 0.933 123.750 122.820 -0.006 0.000 2.539 53 A HA 0.358 4.677 4.320 -0.001 0.000 0.306 53 A C 0.488 178.069 177.584 -0.005 0.000 1.392 53 A CA -0.748 51.285 52.037 -0.007 0.000 1.060 53 A CB -0.543 18.453 19.000 -0.006 0.000 1.134 53 A HN 0.753 nan 8.150 nan 0.000 0.542 54 C N 1.631 120.928 119.300 -0.006 0.000 2.563 54 C HA 0.377 4.836 4.460 -0.001 0.000 0.268 54 C C 1.894 176.882 174.990 -0.003 0.000 1.365 54 C CA 0.510 59.526 59.018 -0.003 0.000 1.754 54 C CB -1.385 26.354 27.740 -0.003 0.000 1.932 54 C HN 1.599 nan 8.230 nan 0.000 0.536 55 A N -0.016 122.799 122.820 -0.008 0.000 2.745 55 A HA 0.120 4.439 4.320 -0.001 0.000 0.296 55 A C 1.471 179.051 177.584 -0.006 0.000 1.500 55 A CA 1.243 53.275 52.037 -0.008 0.000 0.766 55 A CB -1.819 17.179 19.000 -0.004 0.000 1.030 55 A HN 2.014 nan 8.150 nan 0.000 0.489 56 G N -3.337 105.456 108.800 -0.011 0.000 2.168 56 G HA2 0.262 4.222 3.960 -0.001 0.000 0.263 56 G HA3 0.262 4.222 3.960 -0.001 0.000 0.263 56 G C 0.626 175.537 174.900 0.018 0.000 0.977 56 G CA 1.364 46.461 45.100 -0.005 0.000 0.659 56 G HN 2.767 nan 8.290 nan 0.000 0.533 57 A N -0.628 122.202 122.820 0.018 0.000 2.475 57 A HA 0.941 5.261 4.320 -0.001 0.000 0.301 57 A C -0.233 177.365 177.584 0.023 0.000 1.059 57 A CA -0.272 51.782 52.037 0.029 0.000 0.710 57 A CB 1.529 20.545 19.000 0.027 0.000 1.288 57 A HN 1.665 nan 8.150 nan 0.000 0.408 58 I N -1.395 119.193 120.570 0.030 0.000 3.145 58 I HA 0.870 5.039 4.170 -0.001 0.000 0.313 58 I C 0.134 176.266 176.117 0.024 0.000 1.122 58 I CA -0.769 60.545 61.300 0.023 0.000 0.987 58 I CB 2.163 40.176 38.000 0.022 0.000 1.236 58 I HN 0.670 nan 8.210 nan 0.000 0.453 59 T N -1.316 113.249 114.554 0.019 0.000 2.897 59 T HA 0.337 4.687 4.350 -0.001 0.000 0.278 59 T C 0.788 175.503 174.700 0.024 0.000 0.981 59 T CA -0.458 61.654 62.100 0.019 0.000 0.973 59 T CB 1.761 70.637 68.868 0.013 0.000 1.092 59 T HN 0.891 nan 8.240 nan 0.000 0.543 60 K N 0.256 120.670 120.400 0.022 0.000 2.044 60 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 60 K C 1.672 178.292 176.600 0.032 0.000 1.049 60 K CA 2.235 58.538 56.287 0.026 0.000 0.927 60 K CB -0.502 32.009 32.500 0.018 0.000 0.713 60 K HN 0.704 nan 8.250 nan 0.000 0.443 61 D N -0.000 120.414 120.400 0.024 0.000 2.144 61 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 61 D C 1.623 177.940 176.300 0.029 0.000 0.984 61 D CA 1.296 55.310 54.000 0.023 0.000 0.834 61 D CB 0.177 40.984 40.800 0.012 0.000 0.955 61 D HN 0.338 nan 8.370 nan 0.000 0.465 62 E N -0.072 120.143 120.200 0.024 0.000 2.072 62 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 62 E C 2.127 178.746 176.600 0.032 0.000 0.982 62 E CA 0.809 57.220 56.400 0.019 0.000 0.803 62 E CB -0.067 29.638 29.700 0.008 0.000 0.755 62 E HN 0.229 nan 8.360 nan 0.000 0.453 63 A N 1.506 124.353 122.820 0.046 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.894 179.554 177.584 0.128 0.000 1.181 63 A CA 1.643 53.722 52.037 0.070 0.000 0.627 63 A CB -0.464 18.574 19.000 0.063 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.729 119.547 120.200 0.127 0.000 2.204 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 64 E C 2.022 178.733 176.600 0.185 0.000 0.989 64 E CA 1.204 57.724 56.400 0.199 0.000 0.824 64 E CB -0.075 29.701 29.700 0.127 0.000 0.756 64 E HN 0.714 nan 8.360 nan 0.000 0.477 65 K N 1.122 121.587 120.400 0.109 0.000 2.062 65 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 65 K C 2.044 178.707 176.600 0.104 0.000 1.051 65 K CA 0.614 56.949 56.287 0.079 0.000 0.941 65 K CB 0.057 32.578 32.500 0.035 0.000 0.719 65 K HN 0.056 nan 8.250 nan 0.000 0.440 66 L N 0.369 121.645 121.223 0.089 0.000 2.083 66 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 66 L C 2.417 179.450 176.870 0.271 0.000 1.083 66 L CA 0.897 55.773 54.840 0.059 0.000 0.752 66 L CB -0.474 41.521 42.059 -0.107 0.000 0.899 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 F N 1.354 121.408 119.950 0.174 0.000 2.146 67 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 67 F C 2.402 178.405 175.800 0.339 0.000 1.096 67 F CA 1.289 59.467 58.000 0.295 0.000 1.275 67 F CB -0.501 38.662 39.000 0.271 0.000 1.008 67 F HN 0.104 nan 8.300 nan 0.000 0.480 68 N N 0.552 119.409 118.700 0.262 0.000 2.120 68 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 68 N C 1.857 177.464 175.510 0.160 0.000 1.024 68 N CA 1.553 54.707 53.050 0.173 0.000 0.852 68 N CB -0.552 37.976 38.487 0.068 0.000 1.003 68 N HN 0.498 nan 8.380 nan 0.000 0.424 69 Q N 0.375 120.267 119.800 0.152 0.000 2.084 69 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 69 Q C 1.129 177.219 176.000 0.151 0.000 0.978 69 Q CA 1.168 57.045 55.803 0.124 0.000 0.844 69 Q CB -0.014 28.783 28.738 0.099 0.000 0.898 69 Q HN 0.340 nan 8.270 nan 0.000 0.426 70 D N -0.154 120.389 120.400 0.238 0.000 2.144 70 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 70 D C 1.977 178.436 176.300 0.266 0.000 0.978 70 D CA 0.839 54.990 54.000 0.251 0.000 0.833 70 D CB -0.087 40.921 40.800 0.346 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 1.078 121.132 119.914 0.234 0.000 2.358 71 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 71 V C 2.134 178.242 176.094 0.022 0.000 1.047 71 V CA 1.819 64.143 62.300 0.041 0.000 1.035 71 V CB -0.447 31.131 31.823 -0.408 0.000 0.658 71 V HN 0.090 nan 8.190 nan 0.000 0.452 72 D N 0.317 120.748 120.400 0.051 0.000 2.123 72 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 72 D C 2.097 178.411 176.300 0.024 0.000 0.992 72 D CA 1.545 55.568 54.000 0.038 0.000 0.833 72 D CB -0.133 40.701 40.800 0.056 0.000 0.954 72 D HN 0.374 nan 8.370 nan 0.000 0.455 73 A N 0.293 123.139 122.820 0.042 0.000 1.933 73 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 73 A C 2.348 179.936 177.584 0.007 0.000 1.175 73 A CA 2.043 54.093 52.037 0.022 0.000 0.628 73 A CB -0.949 18.067 19.000 0.027 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.563 122.276 122.820 0.033 0.000 1.873 74 A HA 0.024 4.343 4.320 -0.001 0.000 0.215 74 A C 2.225 179.795 177.584 -0.023 0.000 1.186 74 A CA 1.707 53.763 52.037 0.030 0.000 0.616 74 A CB -0.924 18.151 19.000 0.125 0.000 0.823 74 A HN 0.363 nan 8.150 nan 0.000 0.442 75 V N 0.070 119.959 119.914 -0.041 0.000 2.295 75 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 75 V C 2.650 178.657 176.094 -0.145 0.000 1.049 75 V CA 2.301 64.530 62.300 -0.118 0.000 1.024 75 V CB -0.807 30.963 31.823 -0.088 0.000 0.648 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N -0.016 120.435 120.500 -0.082 0.000 2.115 76 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 76 R C 2.453 178.709 176.300 -0.074 0.000 1.111 76 R CA 1.290 57.346 56.100 -0.073 0.000 0.976 76 R CB -0.743 29.534 30.300 -0.039 0.000 0.870 76 R HN 0.601 nan 8.270 nan 0.000 0.445 77 G N 1.192 109.956 108.800 -0.060 0.000 2.418 77 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 77 G C 1.435 176.294 174.900 -0.068 0.000 1.158 77 G CA 0.514 45.584 45.100 -0.050 0.000 0.771 77 G HN 0.151 nan 8.290 nan 0.000 0.545 78 I N 0.429 120.937 120.570 -0.103 0.000 2.179 78 I HA -0.148 4.022 4.170 -0.001 0.000 0.242 78 I C 2.617 178.645 176.117 -0.147 0.000 1.088 78 I CA 0.856 62.078 61.300 -0.131 0.000 1.357 78 I CB -0.178 37.678 38.000 -0.240 0.000 1.051 78 I HN 0.112 nan 8.210 nan 0.000 0.409 79 L N -0.094 121.011 121.223 -0.197 0.000 2.275 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 79 L C 2.429 179.254 176.870 -0.074 0.000 1.119 79 L CA 1.012 55.761 54.840 -0.152 0.000 0.790 79 L CB -0.474 41.488 42.059 -0.162 0.000 0.919 79 L HN 0.196 nan 8.230 nan 0.000 0.443 80 R N -0.662 119.801 120.500 -0.061 0.000 2.290 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.197 80 R C 0.673 176.958 176.300 -0.025 0.000 0.913 80 R CA -0.150 55.928 56.100 -0.036 0.000 1.040 80 R CB 0.145 30.426 30.300 -0.032 0.000 0.992 80 R HN 0.210 nan 8.270 nan 0.000 0.500 81 N N 0.708 119.391 118.700 -0.028 0.000 2.422 81 N HA 0.065 4.804 4.740 -0.001 0.000 0.264 81 N C 0.447 175.955 175.510 -0.003 0.000 1.063 81 N CA 0.126 53.168 53.050 -0.014 0.000 0.959 81 N CB 1.752 40.232 38.487 -0.012 0.000 1.087 81 N HN 0.028 nan 8.380 nan 0.000 0.483 82 A N 4.468 127.289 122.820 0.001 0.000 2.019 82 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 82 A C 1.852 179.444 177.584 0.014 0.000 1.164 82 A CA 1.445 53.486 52.037 0.007 0.000 0.644 82 A CB -0.028 18.975 19.000 0.006 0.000 0.805 82 A HN 0.727 nan 8.150 nan 0.000 0.449 83 K N -0.573 119.837 120.400 0.015 0.000 2.211 83 K HA 0.245 4.565 4.320 -0.001 0.000 0.201 83 K C 1.587 178.206 176.600 0.032 0.000 1.052 83 K CA 0.662 56.962 56.287 0.022 0.000 0.973 83 K CB -0.110 32.403 32.500 0.022 0.000 0.766 83 K HN 0.474 nan 8.250 nan 0.000 0.466 84 L N 0.263 121.505 121.223 0.031 0.000 2.202 84 L HA 0.090 4.429 4.340 -0.001 0.000 0.205 84 L C 2.324 179.242 176.870 0.079 0.000 1.083 84 L CA 0.545 55.415 54.840 0.050 0.000 0.790 84 L CB -0.278 41.801 42.059 0.034 0.000 0.942 84 L HN 0.062 nan 8.230 nan 0.000 0.452 85 K N 1.084 121.513 120.400 0.048 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.573 176.099 176.600 0.121 0.000 1.050 85 K CA 1.846 58.171 56.287 0.064 0.000 0.929 85 K CB -0.824 31.689 32.500 0.021 0.000 0.714 85 K HN 0.155 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.429 178.786 177.300 0.094 0.000 1.149 86 P CA 0.971 64.117 63.100 0.077 0.000 0.817 86 P CB -0.005 31.723 31.700 0.047 0.000 0.785 87 V N -1.051 118.927 119.914 0.106 0.000 2.270 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.483 178.663 176.094 0.143 0.000 1.043 87 V CA 1.670 64.034 62.300 0.107 0.000 1.014 87 V CB -1.557 30.324 31.823 0.097 0.000 0.645 87 V HN -0.016 nan 8.190 nan 0.000 0.447 88 Y N 1.569 121.900 120.300 0.052 0.000 2.128 88 Y HA -0.287 4.262 4.550 -0.003 0.000 0.284 88 Y C 2.404 178.334 175.900 0.051 0.000 1.154 88 Y CA 2.161 60.295 58.100 0.056 0.000 1.149 88 Y CB -0.331 38.153 38.460 0.039 0.000 0.976 88 Y HN 0.313 nan 8.280 nan 0.000 0.505 89 D N -0.784 119.761 120.400 0.243 0.000 2.218 89 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 89 D C 2.352 178.679 176.300 0.045 0.000 0.976 89 D CA 1.583 55.664 54.000 0.136 0.000 0.853 89 D CB -0.426 40.448 40.800 0.124 0.000 0.939 89 D HN 0.511 nan 8.370 nan 0.000 0.481 90 S N -0.525 115.204 115.700 0.047 0.000 2.489 90 S HA 0.013 4.482 4.470 -0.001 0.000 0.228 90 S C 1.068 175.695 174.600 0.044 0.000 0.995 90 S CA -0.087 58.138 58.200 0.042 0.000 0.934 90 S CB -0.157 63.073 63.200 0.049 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.875 124.096 121.223 -0.002 0.000 2.439 91 L HA 0.392 4.731 4.340 -0.001 0.000 0.259 91 L C 0.595 177.420 176.870 -0.075 0.000 1.129 91 L CA -0.961 53.878 54.840 -0.002 0.000 0.803 91 L CB 0.423 42.452 42.059 -0.051 0.000 1.161 91 L HN 0.352 nan 8.230 nan 0.000 0.462 92 D N 0.850 121.211 120.400 -0.066 0.000 2.377 92 D HA 0.114 4.753 4.640 -0.001 0.000 0.245 92 D C 0.762 176.967 176.300 -0.159 0.000 1.196 92 D CA -0.155 53.787 54.000 -0.097 0.000 0.962 92 D CB 1.489 42.232 40.800 -0.095 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.782 123.526 122.820 -0.128 0.000 1.940 93 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 93 A C 2.358 179.837 177.584 -0.176 0.000 1.176 93 A CA 1.573 53.539 52.037 -0.119 0.000 0.631 93 A CB -0.898 18.080 19.000 -0.038 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.446 94 V N 0.058 119.805 119.914 -0.278 0.000 2.307 94 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 94 V C 2.587 178.357 176.094 -0.541 0.000 1.045 94 V CA 2.185 64.159 62.300 -0.543 0.000 1.024 94 V CB -0.829 30.524 31.823 -0.783 0.000 0.651 94 V HN 0.542 nan 8.190 nan 0.000 0.449 95 R N -0.230 120.023 120.500 -0.412 0.000 2.148 95 R HA -0.090 4.250 4.340 -0.001 0.000 0.227 95 R C 2.478 178.632 176.300 -0.244 0.000 1.103 95 R CA 1.042 56.939 56.100 -0.338 0.000 0.983 95 R CB -0.352 29.837 30.300 -0.185 0.000 0.874 95 R HN 0.467 nan 8.270 nan 0.000 0.451 96 R N 0.110 120.460 120.500 -0.251 0.000 2.096 96 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 96 R C 2.338 178.580 176.300 -0.097 0.000 1.127 96 R CA 1.512 57.453 56.100 -0.265 0.000 0.968 96 R CB -0.369 29.661 30.300 -0.450 0.000 0.861 96 R HN 0.256 nan 8.270 nan 0.000 0.440 97 C N -0.186 119.030 119.300 -0.140 0.000 2.425 97 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 97 C C 2.858 177.754 174.990 -0.157 0.000 1.280 97 C CA 0.654 59.625 59.018 -0.078 0.000 1.744 97 C CB -0.933 26.829 27.740 0.036 0.000 1.989 97 C HN 0.583 nan 8.230 nan 0.000 0.491 98 A N 0.137 122.738 122.820 -0.365 0.000 1.933 98 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 98 A C 2.034 179.422 177.584 -0.326 0.000 1.175 98 A CA 1.542 53.231 52.037 -0.580 0.000 0.628 98 A CB -0.559 17.585 19.000 -1.426 0.000 0.814 98 A HN 0.495 nan 8.150 nan 0.000 0.444 99 L N -0.076 121.103 121.223 -0.073 0.000 2.056 99 L HA -0.047 4.292 4.340 -0.001 0.000 0.207 99 L C 2.184 179.126 176.870 0.120 0.000 1.078 99 L CA 1.599 56.562 54.840 0.206 0.000 0.749 99 L CB -0.398 41.851 42.059 0.316 0.000 0.901 99 L HN 0.427 nan 8.230 nan 0.000 0.433 100 I N -0.242 120.389 120.570 0.101 0.000 2.286 100 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 100 I C 2.349 178.505 176.117 0.066 0.000 1.115 100 I CA 1.281 62.630 61.300 0.081 0.000 1.392 100 I CB -0.636 37.396 38.000 0.052 0.000 1.065 100 I HN 0.432 nan 8.210 nan 0.000 0.418 101 N N 1.478 120.191 118.700 0.022 0.000 2.104 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 101 N C 1.916 177.502 175.510 0.126 0.000 1.024 101 N CA 1.857 54.939 53.050 0.053 0.000 0.853 101 N CB -0.107 38.399 38.487 0.031 0.000 1.008 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.280 119.351 119.600 0.053 0.000 2.175 102 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 102 M C 2.187 178.467 176.300 -0.033 0.000 1.063 102 M CA 0.906 56.168 55.300 -0.064 0.000 1.119 102 M CB -0.074 32.372 32.600 -0.257 0.000 1.377 102 M HN -0.062 nan 8.290 nan 0.000 0.415 103 V N -0.118 119.810 119.914 0.023 0.000 2.358 103 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 103 V C 2.105 178.257 176.094 0.096 0.000 1.047 103 V CA 1.782 64.101 62.300 0.033 0.000 1.035 103 V CB -0.741 31.103 31.823 0.035 0.000 0.658 103 V HN 0.362 nan 8.190 nan 0.000 0.452 104 F N 0.623 120.575 119.950 0.003 0.000 2.095 104 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 104 F C 2.622 178.451 175.800 0.048 0.000 1.104 104 F CA 2.470 60.491 58.000 0.036 0.000 1.232 104 F CB -0.154 38.885 39.000 0.065 0.000 0.987 104 F HN 0.127 nan 8.300 nan 0.000 0.475 105 Q N 0.080 120.063 119.800 0.305 0.000 2.020 105 Q HA -0.180 4.159 4.340 -0.001 0.000 0.198 105 Q C 1.886 177.939 176.000 0.087 0.000 0.974 105 Q CA 2.018 57.953 55.803 0.219 0.000 0.829 105 Q CB -0.100 28.801 28.738 0.272 0.000 0.894 105 Q HN 0.603 nan 8.270 nan 0.000 0.433 106 M N -2.129 117.488 119.600 0.029 0.000 2.313 106 M HA 0.412 4.892 4.480 -0.001 0.000 0.273 106 M C 0.402 176.697 176.300 -0.009 0.000 1.049 106 M CA 0.418 55.723 55.300 0.009 0.000 1.004 106 M CB 1.260 33.852 32.600 -0.014 0.000 1.461 106 M HN 0.134 nan 8.290 nan 0.000 0.514 107 G N 2.033 110.819 108.800 -0.023 0.000 2.733 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C -0.084 174.804 174.900 -0.020 0.000 1.373 107 G CA 0.113 45.197 45.100 -0.028 0.000 0.838 107 G HN 0.591 nan 8.290 nan 0.000 0.588 108 E N -0.484 119.706 120.200 -0.017 0.000 2.058 108 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 108 E C 2.623 179.225 176.600 0.004 0.000 0.997 108 E CA 2.098 58.492 56.400 -0.011 0.000 0.801 108 E CB -0.150 29.541 29.700 -0.014 0.000 0.746 108 E HN 0.648 nan 8.360 nan 0.000 0.450 109 T N -0.403 114.156 114.554 0.008 0.000 2.788 109 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 109 T C 1.727 176.454 174.700 0.045 0.000 1.044 109 T CA 1.054 63.166 62.100 0.021 0.000 1.139 109 T CB -0.521 68.356 68.868 0.014 0.000 0.867 109 T HN 0.369 nan 8.240 nan 0.000 0.454 110 G N 1.113 109.941 108.800 0.046 0.000 2.402 110 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 110 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 110 G C 1.683 176.675 174.900 0.153 0.000 1.162 110 G CA 0.756 45.913 45.100 0.095 0.000 0.777 110 G HN 0.441 nan 8.290 nan 0.000 0.539 111 V N 1.534 121.469 119.914 0.035 0.000 2.427 111 V HA -0.070 4.049 4.120 -0.001 0.000 0.248 111 V C 3.253 179.399 176.094 0.085 0.000 1.051 111 V CA 1.752 64.029 62.300 -0.039 0.000 1.048 111 V CB -0.687 31.053 31.823 -0.139 0.000 0.666 111 V HN 0.451 nan 8.190 nan 0.000 0.456 112 A N 0.605 123.468 122.820 0.073 0.000 2.125 112 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 112 A C 2.301 179.947 177.584 0.103 0.000 1.156 112 A CA 1.481 53.561 52.037 0.071 0.000 0.671 112 A CB -0.852 18.172 19.000 0.039 0.000 0.794 112 A HN 0.539 nan 8.150 nan 0.000 0.459 113 G N -1.414 107.475 108.800 0.150 0.000 2.484 113 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.218 113 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.218 113 G C 0.452 175.411 174.900 0.098 0.000 1.130 113 G CA 0.135 45.298 45.100 0.106 0.000 0.784 113 G HN 0.396 nan 8.290 nan 0.000 0.543 114 F N 2.370 122.301 119.950 -0.032 0.000 2.705 114 F HA 0.235 4.761 4.527 -0.003 0.000 0.355 114 F C 2.004 177.784 175.800 -0.033 0.000 1.172 114 F CA -0.347 57.634 58.000 -0.032 0.000 1.332 114 F CB -0.579 38.387 39.000 -0.057 0.000 1.621 114 F HN -0.086 nan 8.300 nan 0.000 0.605 115 T N -0.212 114.393 114.554 0.084 0.000 2.597 115 T HA -0.349 4.000 4.350 -0.001 0.000 0.267 115 T C 2.097 176.817 174.700 0.033 0.000 1.053 115 T CA 2.194 64.321 62.100 0.045 0.000 1.165 115 T CB -0.269 68.605 68.868 0.011 0.000 0.863 115 T HN 0.449 nan 8.240 nan 0.000 0.427 116 N N 0.516 119.228 118.700 0.020 0.000 2.084 116 N HA -0.100 4.639 4.740 -0.001 0.000 0.190 116 N C 1.956 177.476 175.510 0.017 0.000 1.030 116 N CA 1.832 54.887 53.050 0.008 0.000 0.849 116 N CB -0.370 38.114 38.487 -0.005 0.000 1.012 116 N HN 0.223 nan 8.380 nan 0.000 0.423 117 S N 0.202 115.937 115.700 0.059 0.000 2.370 117 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 117 S C 1.941 176.526 174.600 -0.025 0.000 1.033 117 S CA 1.115 59.339 58.200 0.041 0.000 1.011 117 S CB -0.465 62.816 63.200 0.135 0.000 0.852 117 S HN 0.324 nan 8.310 nan 0.000 0.457 118 L N 1.116 122.342 121.223 0.004 0.000 2.046 118 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 118 L C 2.756 179.610 176.870 -0.027 0.000 1.077 118 L CA 1.504 56.332 54.840 -0.020 0.000 0.747 118 L CB -0.504 41.564 42.059 0.015 0.000 0.896 118 L HN 0.279 nan 8.230 nan 0.000 0.432 119 R N -0.143 120.345 120.500 -0.020 0.000 2.096 119 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 119 R C 2.298 178.560 176.300 -0.063 0.000 1.127 119 R CA 1.327 57.407 56.100 -0.034 0.000 0.968 119 R CB -0.016 30.268 30.300 -0.025 0.000 0.861 119 R HN 0.220 nan 8.270 nan 0.000 0.440 120 M N 0.724 120.283 119.600 -0.068 0.000 2.175 120 M HA -0.096 4.383 4.480 -0.001 0.000 0.264 120 M C 2.291 178.500 176.300 -0.153 0.000 1.063 120 M CA 1.260 56.497 55.300 -0.105 0.000 1.119 120 M CB -0.843 31.711 32.600 -0.076 0.000 1.377 120 M HN 0.224 nan 8.290 nan 0.000 0.415 121 L N -0.488 120.675 121.223 -0.100 0.000 2.046 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 121 L C 2.654 179.475 176.870 -0.081 0.000 1.077 121 L CA 1.353 56.170 54.840 -0.038 0.000 0.747 121 L CB -0.634 41.400 42.059 -0.041 0.000 0.896 121 L HN 0.408 nan 8.230 nan 0.000 0.432 122 Q N -0.218 119.541 119.800 -0.068 0.000 2.124 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 122 Q C 2.048 177.970 176.000 -0.130 0.000 0.977 122 Q CA 1.510 57.277 55.803 -0.060 0.000 0.850 122 Q CB 0.089 28.806 28.738 -0.035 0.000 0.901 122 Q HN 0.543 nan 8.270 nan 0.000 0.429 123 Q N -0.279 119.412 119.800 -0.182 0.000 2.444 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.372 175.403 176.000 -0.374 0.000 0.948 123 Q CA 0.269 55.944 55.803 -0.214 0.000 0.946 123 Q CB 0.420 29.053 28.738 -0.175 0.000 1.027 123 Q HN 0.182 nan 8.270 nan 0.000 0.513 124 K N 0.048 120.067 120.400 -0.636 0.000 3.192 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 124 K C -0.741 175.055 176.600 -1.339 0.000 1.164 124 K CA 0.468 55.941 56.287 -1.357 0.000 0.816 124 K CB -1.296 30.685 32.500 -0.864 0.000 1.256 124 K HN 0.207 nan 8.250 nan 0.000 0.497 125 R N 0.302 120.320 120.500 -0.803 0.000 2.755 125 R HA 0.126 4.465 4.340 -0.001 0.000 0.268 125 R C 0.676 176.821 176.300 -0.258 0.000 1.295 125 R CA -0.367 55.465 56.100 -0.447 0.000 1.379 125 R CB -0.137 30.018 30.300 -0.243 0.000 1.170 125 R HN 0.269 nan 8.270 nan 0.000 0.584 126 W N 0.755 122.050 121.300 -0.009 0.000 2.358 126 W HA -0.165 4.495 4.660 0.000 0.000 0.303 126 W C 1.204 177.728 176.519 0.008 0.000 1.208 126 W CA 0.277 57.624 57.345 0.002 0.000 1.274 126 W CB 0.048 29.520 29.460 0.021 0.000 1.138 126 W HN 0.394 nan 8.180 nan 0.000 0.515 127 D N 0.181 120.710 120.400 0.214 0.000 2.183 127 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 127 D C 2.226 178.570 176.300 0.073 0.000 0.969 127 D CA 1.607 55.682 54.000 0.126 0.000 0.842 127 D CB -0.729 40.126 40.800 0.091 0.000 0.957 127 D HN 0.119 nan 8.370 nan 0.000 0.484 128 A N 0.846 123.689 122.820 0.038 0.000 1.968 128 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 128 A C 2.256 179.853 177.584 0.023 0.000 1.169 128 A CA 1.691 53.735 52.037 0.011 0.000 0.638 128 A CB -0.427 18.558 19.000 -0.024 0.000 0.812 128 A HN 0.212 nan 8.150 nan 0.000 0.446 129 A N -0.007 122.838 122.820 0.042 0.000 1.898 129 A HA 0.220 4.539 4.320 -0.001 0.000 0.216 129 A C 2.473 180.096 177.584 0.065 0.000 1.181 129 A CA 1.782 53.839 52.037 0.034 0.000 0.620 129 A CB -0.943 18.075 19.000 0.030 0.000 0.819 129 A HN 0.993 nan 8.150 nan 0.000 0.442 130 A N -0.073 122.809 122.820 0.103 0.000 1.940 130 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 130 A C 2.456 180.072 177.584 0.055 0.000 1.176 130 A CA 2.160 54.265 52.037 0.112 0.000 0.631 130 A CB -0.881 18.193 19.000 0.122 0.000 0.814 130 A HN 1.015 nan 8.150 nan 0.000 0.446 131 A N -0.441 122.398 122.820 0.031 0.000 1.929 131 A HA 0.290 4.609 4.320 -0.001 0.000 0.216 131 A C 2.469 180.050 177.584 -0.005 0.000 1.176 131 A CA 1.707 53.739 52.037 -0.010 0.000 0.628 131 A CB -0.878 18.119 19.000 -0.006 0.000 0.816 131 A HN 0.991 nan 8.150 nan 0.000 0.444 132 A N -0.167 122.670 122.820 0.029 0.000 1.930 132 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 132 A C 2.097 179.754 177.584 0.121 0.000 1.175 132 A CA 1.392 53.458 52.037 0.048 0.000 0.627 132 A CB -0.578 18.451 19.000 0.048 0.000 0.815 132 A HN 0.449 nan 8.150 nan 0.000 0.443 133 L N -0.723 120.612 121.223 0.185 0.000 2.131 133 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 133 L C 2.876 179.949 176.870 0.338 0.000 1.092 133 L CA 0.939 56.019 54.840 0.400 0.000 0.759 133 L CB -0.372 41.968 42.059 0.467 0.000 0.903 133 L HN 0.406 nan 8.230 nan 0.000 0.435 134 A N -0.433 122.383 122.820 -0.007 0.000 2.168 134 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 134 A C 1.337 178.745 177.584 -0.293 0.000 1.152 134 A CA 0.793 52.549 52.037 -0.468 0.000 0.716 134 A CB -0.285 18.209 19.000 -0.844 0.000 0.794 134 A HN 0.267 nan 8.150 nan 0.000 0.465 135 K N 1.608 121.975 120.400 -0.055 0.000 2.518 135 K HA 0.264 4.583 4.320 -0.001 0.000 0.244 135 K C -0.666 175.968 176.600 0.056 0.000 1.232 135 K CA 0.159 56.440 56.287 -0.009 0.000 1.189 135 K CB 0.052 32.539 32.500 -0.021 0.000 1.737 135 K HN 0.488 nan 8.250 nan 0.000 0.333 136 S N -1.405 114.391 115.700 0.160 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.542 175.306 174.600 0.274 0.000 1.149 136 S CA -1.168 57.154 58.200 0.203 0.000 0.837 136 S CB 1.949 65.374 63.200 0.374 0.000 1.124 136 S HN 0.439 nan 8.310 nan 0.000 0.465 137 R N -0.119 120.512 120.500 0.218 0.000 2.103 137 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 137 R C 1.898 178.383 176.300 0.308 0.000 1.142 137 R CA 2.313 58.540 56.100 0.212 0.000 0.960 137 R CB -0.532 29.870 30.300 0.169 0.000 0.858 137 R HN 0.793 nan 8.270 nan 0.000 0.439 138 W N 0.663 122.094 121.300 0.218 0.000 2.302 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.320 138 W C 1.933 178.584 176.519 0.220 0.000 1.241 138 W CA 2.072 59.561 57.345 0.240 0.000 1.264 138 W CB -1.110 28.571 29.460 0.369 0.000 1.154 138 W HN 0.243 nan 8.180 nan 0.000 0.483 139 Y N 1.457 121.776 120.300 0.032 0.000 2.181 139 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 139 Y C 2.177 177.991 175.900 -0.144 0.000 1.146 139 Y CA 2.719 60.656 58.100 -0.272 0.000 1.164 139 Y CB -1.004 37.414 38.460 -0.070 0.000 0.982 139 Y HN 0.056 nan 8.280 nan 0.000 0.515 140 N N -0.707 118.035 118.700 0.070 0.000 2.244 140 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 140 N C 1.648 177.111 175.510 -0.078 0.000 1.016 140 N CA 1.182 54.222 53.050 -0.018 0.000 0.866 140 N CB -0.042 38.500 38.487 0.091 0.000 0.980 140 N HN 0.341 nan 8.380 nan 0.000 0.430 141 Q N -0.379 119.402 119.800 -0.032 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.539 176.488 176.000 -0.084 0.000 0.964 141 Q CA 1.121 56.906 55.803 -0.029 0.000 0.838 141 Q CB -0.107 28.656 28.738 0.042 0.000 0.906 141 Q HN 0.424 nan 8.270 nan 0.000 0.444 142 T N -1.780 112.683 114.554 -0.152 0.000 3.410 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.328 142 T C -2.293 172.192 174.700 -0.359 0.000 1.567 142 T CA -1.546 60.443 62.100 -0.185 0.000 1.626 142 T CB 1.348 70.169 68.868 -0.077 0.000 0.939 142 T HN -0.094 nan 8.240 nan 0.000 0.656 143 P HA -0.088 nan 4.420 nan 0.000 0.216 143 P C 1.190 178.232 177.300 -0.430 0.000 1.153 143 P CA 1.072 63.797 63.100 -0.624 0.000 0.848 143 P CB 0.227 31.578 31.700 -0.581 0.000 0.787 144 N N -0.271 118.267 118.700 -0.270 0.000 2.216 144 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 144 N C 2.015 177.424 175.510 -0.169 0.000 1.017 144 N CA 0.852 53.787 53.050 -0.191 0.000 0.861 144 N CB -0.662 37.742 38.487 -0.138 0.000 0.986 144 N HN 0.209 nan 8.380 nan 0.000 0.428 145 R N 0.832 121.241 120.500 -0.151 0.000 2.073 145 R HA 0.059 4.398 4.340 -0.001 0.000 0.229 145 R C 2.001 178.240 176.300 -0.102 0.000 1.120 145 R CA 1.243 57.302 56.100 -0.070 0.000 0.967 145 R CB -0.215 30.098 30.300 0.023 0.000 0.862 145 R HN 0.107 nan 8.270 nan 0.000 0.436 146 A N 1.460 124.069 122.820 -0.352 0.000 1.883 146 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 146 A C 2.037 179.484 177.584 -0.229 0.000 1.186 146 A CA 1.788 53.424 52.037 -0.667 0.000 0.624 146 A CB -0.426 17.805 19.000 -1.282 0.000 0.822 146 A HN 0.382 nan 8.150 nan 0.000 0.444 147 K N -0.774 119.539 120.400 -0.144 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 147 K C 2.325 178.923 176.600 -0.004 0.000 1.049 147 K CA 1.403 57.689 56.287 -0.002 0.000 0.933 147 K CB -0.174 32.308 32.500 -0.030 0.000 0.717 147 K HN 0.404 nan 8.250 nan 0.000 0.442 148 R N 0.256 120.717 120.500 -0.065 0.000 2.096 148 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 148 R C 2.254 178.597 176.300 0.070 0.000 1.127 148 R CA 1.178 57.205 56.100 -0.122 0.000 0.968 148 R CB -0.308 29.772 30.300 -0.366 0.000 0.861 148 R HN 0.033 nan 8.270 nan 0.000 0.440 149 V N 1.191 121.210 119.914 0.173 0.000 2.379 149 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 149 V C 2.226 178.435 176.094 0.192 0.000 1.044 149 V CA 1.514 63.941 62.300 0.212 0.000 1.036 149 V CB -0.297 31.760 31.823 0.391 0.000 0.664 149 V HN 0.239 nan 8.190 nan 0.000 0.453 150 I N 0.058 120.816 120.570 0.314 0.000 2.286 150 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 150 I C 2.496 178.745 176.117 0.221 0.000 1.115 150 I CA 1.752 63.273 61.300 0.369 0.000 1.392 150 I CB -0.534 37.639 38.000 0.289 0.000 1.065 150 I HN 0.297 nan 8.210 nan 0.000 0.418 151 T N -0.213 114.414 114.554 0.121 0.000 2.867 151 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 151 T C 1.894 176.599 174.700 0.009 0.000 1.057 151 T CA 1.843 63.980 62.100 0.061 0.000 1.136 151 T CB -0.261 68.623 68.868 0.027 0.000 0.874 151 T HN 0.369 nan 8.240 nan 0.000 0.466 152 T N 1.605 116.148 114.554 -0.019 0.000 2.777 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 152 T C 1.528 176.080 174.700 -0.246 0.000 1.040 152 T CA 0.925 62.921 62.100 -0.173 0.000 1.141 152 T CB -0.416 68.332 68.868 -0.201 0.000 0.868 152 T HN 0.261 nan 8.240 nan 0.000 0.444 153 F N 1.352 121.230 119.950 -0.119 0.000 2.146 153 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 153 F C 2.582 178.233 175.800 -0.247 0.000 1.096 153 F CA 0.650 58.549 58.000 -0.169 0.000 1.275 153 F CB -0.425 38.577 39.000 0.003 0.000 1.008 153 F HN -0.029 nan 8.300 nan 0.000 0.480 154 R N -0.319 120.234 120.500 0.088 0.000 2.073 154 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 154 R C 2.180 178.381 176.300 -0.165 0.000 1.134 154 R CA 2.160 58.279 56.100 0.030 0.000 0.952 154 R CB -0.525 29.824 30.300 0.081 0.000 0.850 154 R HN 0.417 nan 8.270 nan 0.000 0.433 155 T N -4.525 109.920 114.554 -0.182 0.000 3.037 155 T HA 0.169 4.518 4.350 -0.001 0.000 0.252 155 T C 1.236 175.747 174.700 -0.315 0.000 1.073 155 T CA 0.557 62.532 62.100 -0.208 0.000 1.091 155 T CB 0.795 69.593 68.868 -0.117 0.000 0.935 155 T HN 0.388 nan 8.240 nan 0.000 0.488 156 G N 1.751 110.308 108.800 -0.405 0.000 2.160 156 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.251 156 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.251 156 G C 0.222 174.885 174.900 -0.395 0.000 1.008 156 G CA 0.839 45.672 45.100 -0.444 0.000 0.724 156 G HN 1.278 nan 8.290 nan 0.000 0.514 157 T N -5.053 109.286 114.554 -0.358 0.000 2.831 157 T HA 0.604 4.954 4.350 -0.001 0.000 0.287 157 T C 0.298 174.803 174.700 -0.325 0.000 1.070 157 T CA -0.416 61.498 62.100 -0.310 0.000 1.010 157 T CB 1.227 70.028 68.868 -0.112 0.000 1.264 157 T HN 0.308 nan 8.240 nan 0.000 0.532 158 W N 0.180 121.479 121.300 -0.002 0.000 3.239 158 W HA 0.263 4.922 4.660 -0.001 0.000 0.368 158 W C 0.856 177.434 176.519 0.097 0.000 1.154 158 W CA -0.542 56.836 57.345 0.054 0.000 1.860 158 W CB 0.212 29.684 29.460 0.021 0.000 1.094 158 W HN 0.710 nan 8.180 nan 0.000 0.643 159 D N 0.876 121.405 120.400 0.215 0.000 2.190 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.200 159 D C 2.194 178.569 176.300 0.124 0.000 0.992 159 D CA 1.658 55.745 54.000 0.144 0.000 0.854 159 D CB -0.499 40.340 40.800 0.065 0.000 0.936 159 D HN 0.191 nan 8.370 nan 0.000 0.462 160 A N -0.675 122.223 122.820 0.129 0.000 2.168 160 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 160 A C 1.222 178.711 177.584 -0.159 0.000 1.152 160 A CA 0.756 52.771 52.037 -0.037 0.000 0.716 160 A CB -0.448 18.481 19.000 -0.118 0.000 0.794 160 A HN 0.264 nan 8.150 nan 0.000 0.465 161 Y N -0.414 119.958 120.300 0.121 0.000 2.444 161 Y HA 0.258 4.807 4.550 -0.001 0.000 0.249 161 Y C 1.012 176.939 175.900 0.045 0.000 1.134 161 Y CA -0.165 57.990 58.100 0.090 0.000 1.261 161 Y CB 0.291 38.824 38.460 0.121 0.000 1.143 161 Y HN 0.117 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.504 120.400 0.173 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543