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 1x24_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNMR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGMKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKMRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.222 177.300 -0.129 0.000 1.155 9 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 9 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 10 V N -1.016 118.813 119.914 -0.141 0.000 2.465 10 V HA 0.693 4.812 4.120 -0.000 0.000 0.279 10 V C 0.154 176.189 176.094 -0.099 0.000 1.045 10 V CA -0.246 61.992 62.300 -0.103 0.000 0.938 10 V CB 2.396 34.163 31.823 -0.094 0.000 0.986 10 V HN 0.589 nan 8.190 nan 0.000 0.467 11 E N 3.632 123.785 120.200 -0.077 0.000 2.183 11 E HA 0.692 5.042 4.350 -0.000 0.000 0.271 11 E C -1.272 175.337 176.600 0.015 0.000 0.919 11 E CA -0.859 55.516 56.400 -0.042 0.000 0.781 11 E CB 2.199 31.866 29.700 -0.054 0.000 1.140 11 E HN 1.062 nan 8.360 nan 0.000 0.402 12 V N 2.578 122.557 119.914 0.109 0.000 2.686 12 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 12 V C -1.065 175.207 176.094 0.298 0.000 1.065 12 V CA 0.167 62.557 62.300 0.151 0.000 0.894 12 V CB 1.722 33.637 31.823 0.154 0.000 1.004 12 V HN 0.802 nan 8.190 nan 0.000 0.424 13 T N 3.495 118.233 114.554 0.306 0.000 2.912 13 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 13 T C -1.392 173.558 174.700 0.416 0.000 1.052 13 T CA -0.540 61.723 62.100 0.273 0.000 0.996 13 T CB 1.695 70.622 68.868 0.098 0.000 1.070 13 T HN 1.308 nan 8.240 nan 0.000 0.465 14 Y N 2.566 122.910 120.300 0.073 0.000 2.513 14 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 14 Y C 0.383 176.177 175.900 -0.176 0.000 1.055 14 Y CA -0.991 57.073 58.100 -0.059 0.000 1.020 14 Y CB 1.137 39.535 38.460 -0.104 0.000 1.301 14 Y HN 0.975 nan 8.280 nan 0.000 0.453 15 K N 1.508 121.502 120.400 -0.675 0.000 1.673 15 K HA -0.332 3.988 4.320 -0.000 0.000 0.127 15 K C 0.375 176.785 176.600 -0.316 0.000 1.035 15 K CA 1.974 57.875 56.287 -0.644 0.000 0.314 15 K CB -1.315 30.572 32.500 -1.021 0.000 0.670 15 K HN 0.943 nan 8.250 nan 0.000 0.842 16 N N 2.071 120.630 118.700 -0.235 0.000 2.203 16 N HA 0.095 4.835 4.740 -0.000 0.000 0.207 16 N C 0.270 175.478 175.510 -0.504 0.000 1.130 16 N CA 0.136 53.068 53.050 -0.196 0.000 0.861 16 N CB 0.201 38.675 38.487 -0.022 0.000 1.005 16 N HN 0.383 nan 8.380 nan 0.000 0.507 17 M N 0.391 119.594 119.600 -0.662 0.000 2.409 17 M HA 0.400 4.880 4.480 -0.000 0.000 0.329 17 M C -0.209 175.501 176.300 -0.983 0.000 1.180 17 M CA -0.593 53.827 55.300 -1.466 0.000 1.053 17 M CB 1.945 34.068 32.600 -0.795 0.000 1.586 17 M HN -0.044 nan 8.290 nan 0.000 0.461 18 R N 2.021 121.808 120.500 -1.187 0.000 2.585 18 R HA 0.499 4.839 4.340 -0.000 0.000 0.288 18 R C -2.246 173.861 176.300 -0.322 0.000 1.194 18 R CA -0.244 55.597 56.100 -0.432 0.000 1.006 18 R CB 1.119 31.321 30.300 -0.163 0.000 1.229 18 R HN 0.587 nan 8.270 nan 0.000 0.412 19 F N 3.523 123.588 119.950 0.191 0.000 2.523 19 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 19 F C -0.457 175.399 175.800 0.094 0.000 1.061 19 F CA -1.204 56.934 58.000 0.231 0.000 0.967 19 F CB 1.529 40.711 39.000 0.303 0.000 1.218 19 F HN 0.258 nan 8.300 nan 0.000 0.480 20 L N 2.841 124.212 121.223 0.247 0.000 2.356 20 L HA 0.605 4.945 4.340 -0.000 0.000 0.277 20 L C -1.108 175.797 176.870 0.058 0.000 0.996 20 L CA -0.319 54.533 54.840 0.020 0.000 0.822 20 L CB 1.310 43.284 42.059 -0.141 0.000 1.256 20 L HN 0.474 nan 8.230 nan 0.000 0.413 21 I N 4.776 125.340 120.570 -0.010 0.000 2.330 21 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 21 I C 0.180 176.247 176.117 -0.083 0.000 1.025 21 I CA -0.315 60.974 61.300 -0.017 0.000 1.197 21 I CB 1.236 39.203 38.000 -0.055 0.000 1.358 21 I HN 0.674 nan 8.210 nan 0.000 0.467 22 T N 1.469 116.023 114.554 0.001 0.000 2.919 22 T HA 0.488 4.838 4.350 -0.000 0.000 0.282 22 T C -0.145 174.497 174.700 -0.098 0.000 1.020 22 T CA -0.785 61.288 62.100 -0.045 0.000 0.994 22 T CB 1.605 70.609 68.868 0.226 0.000 1.180 22 T HN 0.301 nan 8.240 nan 0.000 0.566 23 H N 0.880 119.936 119.070 -0.023 0.000 2.467 23 H HA 0.368 4.924 4.556 -0.000 0.000 0.331 23 H C 0.268 175.341 175.328 -0.426 0.000 1.120 23 H CA -0.719 55.234 56.048 -0.158 0.000 1.270 23 H CB 0.682 30.366 29.762 -0.129 0.000 1.466 23 H HN 0.732 nan 8.280 nan 0.000 0.504 24 N N 4.266 122.752 118.700 -0.356 0.000 2.411 24 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 24 N C -2.138 173.002 175.510 -0.617 0.000 1.266 24 N CA -0.927 51.732 53.050 -0.652 0.000 0.889 24 N CB 0.542 38.847 38.487 -0.302 0.000 1.069 24 N HN 0.327 nan 8.380 nan 0.000 0.476 25 P HA 0.059 nan 4.420 nan 0.000 0.274 25 P C -0.427 176.568 177.300 -0.510 0.000 1.231 25 P CA -0.371 62.218 63.100 -0.852 0.000 0.790 25 P CB 0.949 31.827 31.700 -1.370 0.000 0.951 26 T N -1.398 112.965 114.554 -0.319 0.000 2.874 26 T HA 0.169 4.519 4.350 -0.000 0.000 0.281 26 T C 1.404 176.009 174.700 -0.159 0.000 0.994 26 T CA -0.734 61.253 62.100 -0.188 0.000 1.015 26 T CB 0.074 68.866 68.868 -0.126 0.000 1.028 26 T HN 0.310 nan 8.240 nan 0.000 0.523 27 N N 0.760 119.411 118.700 -0.082 0.000 2.364 27 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 27 N C 1.761 177.248 175.510 -0.039 0.000 1.022 27 N CA 1.206 54.233 53.050 -0.038 0.000 0.883 27 N CB -0.346 38.135 38.487 -0.009 0.000 0.965 27 N HN 0.806 nan 8.380 nan 0.000 0.438 28 A N 0.543 123.333 122.820 -0.050 0.000 2.169 28 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 28 A C 1.954 179.516 177.584 -0.037 0.000 1.168 28 A CA 0.829 52.845 52.037 -0.035 0.000 0.813 28 A CB -0.147 18.835 19.000 -0.031 0.000 0.861 28 A HN 0.381 nan 8.150 nan 0.000 0.481 29 T N -3.060 111.455 114.554 -0.065 0.000 3.092 29 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 29 T C 1.366 176.046 174.700 -0.033 0.000 1.031 29 T CA 0.373 62.444 62.100 -0.048 0.000 0.925 29 T CB -0.120 68.707 68.868 -0.068 0.000 1.036 29 T HN 0.075 nan 8.240 nan 0.000 0.544 30 L N 2.076 123.263 121.223 -0.059 0.000 2.083 30 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 30 L C 2.050 178.967 176.870 0.078 0.000 1.083 30 L CA 1.614 56.440 54.840 -0.024 0.000 0.752 30 L CB -0.700 41.333 42.059 -0.044 0.000 0.899 30 L HN 0.216 nan 8.230 nan 0.000 0.433 31 N N -0.302 118.428 118.700 0.050 0.000 2.142 31 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 31 N C 1.782 177.328 175.510 0.060 0.000 1.023 31 N CA 1.293 54.374 53.050 0.052 0.000 0.852 31 N CB -0.094 38.412 38.487 0.032 0.000 0.998 31 N HN 0.452 nan 8.380 nan 0.000 0.424 32 K N 0.094 120.534 120.400 0.067 0.000 2.062 32 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 32 K C 1.878 178.546 176.600 0.112 0.000 1.051 32 K CA 0.454 56.782 56.287 0.069 0.000 0.941 32 K CB -0.291 32.245 32.500 0.060 0.000 0.719 32 K HN 0.013 nan 8.250 nan 0.000 0.440 33 F N 2.563 122.492 119.950 -0.034 0.000 2.085 33 F HA -0.323 4.204 4.527 -0.000 0.000 0.299 33 F C 1.862 177.661 175.800 -0.001 0.000 1.096 33 F CA 1.412 59.390 58.000 -0.037 0.000 1.227 33 F CB -0.240 38.691 39.000 -0.116 0.000 0.983 33 F HN -0.079 nan 8.300 nan 0.000 0.482 34 I N 0.504 121.074 120.570 0.001 0.000 2.113 34 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 34 I C 2.487 178.557 176.117 -0.078 0.000 1.070 34 I CA 1.892 63.143 61.300 -0.082 0.000 1.332 34 I CB -1.606 36.403 38.000 0.015 0.000 1.044 34 I HN 0.300 nan 8.210 nan 0.000 0.402 35 E N 0.604 120.790 120.200 -0.023 0.000 2.169 35 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 35 E C 2.132 178.710 176.600 -0.036 0.000 1.016 35 E CA 2.051 58.438 56.400 -0.020 0.000 0.817 35 E CB -0.015 29.684 29.700 -0.001 0.000 0.736 35 E HN 0.531 nan 8.360 nan 0.000 0.462 36 E N 0.101 120.281 120.200 -0.034 0.000 2.016 36 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 36 E C 2.393 179.005 176.600 0.020 0.000 0.985 36 E CA 0.647 57.045 56.400 -0.003 0.000 0.802 36 E CB -0.118 29.620 29.700 0.064 0.000 0.762 36 E HN 0.291 nan 8.360 nan 0.000 0.448 37 L N 0.838 121.994 121.223 -0.112 0.000 2.081 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 37 L C 2.726 179.590 176.870 -0.010 0.000 1.080 37 L CA 1.458 56.236 54.840 -0.103 0.000 0.754 37 L CB -0.479 41.379 42.059 -0.336 0.000 0.893 37 L HN 0.132 nan 8.230 nan 0.000 0.433 38 K N 0.349 120.723 120.400 -0.042 0.000 2.057 38 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 38 K C 2.105 178.690 176.600 -0.025 0.000 1.049 38 K CA 1.294 57.567 56.287 -0.024 0.000 0.931 38 K CB 0.013 32.495 32.500 -0.029 0.000 0.714 38 K HN 0.011 nan 8.250 nan 0.000 0.440 39 K N -0.317 120.046 120.400 -0.062 0.000 2.009 39 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 39 K C 2.156 178.656 176.600 -0.168 0.000 1.049 39 K CA 1.676 57.874 56.287 -0.148 0.000 0.929 39 K CB -0.598 31.748 32.500 -0.258 0.000 0.714 39 K HN 0.279 nan 8.250 nan 0.000 0.440 40 Y N 0.466 120.751 120.300 -0.026 0.000 2.680 40 Y HA 0.008 4.558 4.550 -0.000 0.000 0.303 40 Y C 1.334 177.235 175.900 0.000 0.000 1.166 40 Y CA 0.862 58.957 58.100 -0.009 0.000 1.344 40 Y CB -0.389 38.067 38.460 -0.007 0.000 1.002 40 Y HN 0.372 nan 8.280 nan 0.000 0.537 41 G N 0.782 109.642 108.800 0.100 0.000 2.246 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 41 G C 0.061 175.007 174.900 0.077 0.000 1.055 41 G CA 0.175 45.316 45.100 0.069 0.000 0.851 41 G HN 0.480 nan 8.290 nan 0.000 0.500 42 V N -1.678 118.281 119.914 0.076 0.000 2.583 42 V HA 0.814 4.934 4.120 -0.000 0.000 0.287 42 V C 1.076 177.186 176.094 0.026 0.000 1.051 42 V CA 0.807 63.140 62.300 0.055 0.000 1.010 42 V CB 1.345 33.192 31.823 0.040 0.000 0.988 42 V HN 0.961 nan 8.190 nan 0.000 0.478 43 T N 0.140 114.703 114.554 0.015 0.000 3.040 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.266 43 T C 0.576 175.287 174.700 0.018 0.000 1.005 43 T CA 0.315 62.421 62.100 0.009 0.000 0.906 43 T CB 0.007 68.868 68.868 -0.011 0.000 1.082 43 T HN 0.808 nan 8.240 nan 0.000 0.531 44 T N 1.680 116.242 114.554 0.014 0.000 2.932 44 T HA 0.648 4.998 4.350 -0.000 0.000 0.318 44 T C -1.829 172.881 174.700 0.017 0.000 1.265 44 T CA -0.646 61.463 62.100 0.014 0.000 1.036 44 T CB 2.378 71.246 68.868 -0.001 0.000 1.209 44 T HN 0.381 nan 8.240 nan 0.000 0.484 45 I N 2.248 122.800 120.570 -0.030 0.000 2.512 45 I HA 0.675 4.845 4.170 -0.000 0.000 0.287 45 I C -1.555 174.466 176.117 -0.160 0.000 1.069 45 I CA -0.789 60.499 61.300 -0.020 0.000 1.056 45 I CB 1.110 39.151 38.000 0.068 0.000 1.229 45 I HN 0.379 nan 8.210 nan 0.000 0.429 46 V N 7.877 127.695 119.914 -0.161 0.000 2.370 46 V HA 0.495 4.615 4.120 -0.000 0.000 0.283 46 V C 0.009 175.896 176.094 -0.345 0.000 1.023 46 V CA -0.554 61.563 62.300 -0.304 0.000 0.857 46 V CB 1.530 33.250 31.823 -0.170 0.000 0.985 46 V HN 0.641 nan 8.190 nan 0.000 0.443 47 R N 3.552 123.819 120.500 -0.388 0.000 2.215 47 R HA 0.296 4.636 4.340 -0.000 0.000 0.337 47 R C 0.578 176.742 176.300 -0.226 0.000 1.010 47 R CA -0.344 55.514 56.100 -0.403 0.000 0.871 47 R CB 1.476 31.567 30.300 -0.347 0.000 1.134 47 R HN 0.711 nan 8.270 nan 0.000 0.477 48 V N -1.244 118.538 119.914 -0.221 0.000 3.633 48 V HA 0.153 4.273 4.120 -0.000 0.000 0.283 48 V C 0.610 176.490 176.094 -0.355 0.000 1.305 48 V CA 0.071 62.212 62.300 -0.266 0.000 1.153 48 V CB -0.360 31.227 31.823 -0.394 0.000 0.950 48 V HN 0.620 nan 8.190 nan 0.000 0.432 49 c N -0.642 117.837 118.600 -0.201 0.000 3.327 49 c HA 0.514 5.084 4.570 -0.000 0.000 0.366 49 c C 0.416 174.456 174.090 -0.082 0.000 2.438 49 c CA -0.616 55.623 56.329 -0.149 0.000 1.438 49 c CB 1.924 44.382 42.510 -0.086 0.000 2.876 49 c HN 0.613 nan 8.230 nan 0.000 0.483 50 E N 0.682 120.850 120.200 -0.053 0.000 2.398 50 E HA 0.391 4.741 4.350 -0.000 0.000 0.263 50 E C -0.422 176.159 176.600 -0.030 0.000 1.046 50 E CA 0.062 56.438 56.400 -0.039 0.000 0.908 50 E CB 0.585 30.267 29.700 -0.030 0.000 0.963 50 E HN 0.673 nan 8.360 nan 0.000 0.431 51 A N 1.947 124.729 122.820 -0.063 0.000 2.260 51 A HA 0.310 4.630 4.320 -0.000 0.000 0.308 51 A C 0.320 177.850 177.584 -0.090 0.000 1.254 51 A CA -0.445 51.517 52.037 -0.124 0.000 0.874 51 A CB 0.333 19.225 19.000 -0.179 0.000 1.153 51 A HN 0.646 nan 8.150 nan 0.000 0.527 52 T N -0.496 114.029 114.554 -0.048 0.000 3.380 52 T HA 0.517 4.866 4.350 -0.000 0.000 0.289 52 T C -0.599 174.199 174.700 0.162 0.000 1.012 52 T CA -0.170 61.957 62.100 0.045 0.000 0.944 52 T CB -1.119 67.791 68.868 0.070 0.000 1.172 52 T HN 1.270 nan 8.240 nan 0.000 0.502 53 Y N -2.352 117.938 120.300 -0.017 0.000 2.409 53 Y HA 0.627 5.177 4.550 -0.000 0.000 0.321 53 Y C -1.145 174.759 175.900 0.007 0.000 1.209 53 Y CA -1.850 56.241 58.100 -0.014 0.000 1.086 53 Y CB 0.365 38.805 38.460 -0.034 0.000 1.320 53 Y HN 0.024 nan 8.280 nan 0.000 0.440 54 D N 2.745 123.226 120.400 0.135 0.000 2.451 54 D HA 0.066 4.706 4.640 -0.000 0.000 0.254 54 D C 1.286 177.668 176.300 0.137 0.000 1.204 54 D CA 1.335 55.382 54.000 0.077 0.000 0.896 54 D CB 1.344 42.187 40.800 0.072 0.000 1.136 54 D HN 0.790 nan 8.370 nan 0.000 0.499 55 T N -0.609 113.978 114.554 0.054 0.000 3.081 55 T HA -0.123 4.227 4.350 -0.000 0.000 0.255 55 T C 1.830 176.584 174.700 0.090 0.000 1.113 55 T CA 0.913 63.069 62.100 0.095 0.000 1.082 55 T CB -0.526 68.339 68.868 -0.005 0.000 0.939 55 T HN 0.439 nan 8.240 nan 0.000 0.506 56 T N 1.032 115.625 114.554 0.065 0.000 2.760 56 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 56 T C 1.688 176.429 174.700 0.069 0.000 1.047 56 T CA 1.245 63.381 62.100 0.060 0.000 1.139 56 T CB -0.751 68.145 68.868 0.047 0.000 0.855 56 T HN 0.283 nan 8.240 nan 0.000 0.471 57 L N 0.840 122.114 121.223 0.085 0.000 2.109 57 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 57 L C 2.628 179.552 176.870 0.091 0.000 1.086 57 L CA 1.032 55.921 54.840 0.082 0.000 0.760 57 L CB -0.600 41.511 42.059 0.087 0.000 0.910 57 L HN 0.198 nan 8.230 nan 0.000 0.437 58 V N -0.429 119.558 119.914 0.122 0.000 2.323 58 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 58 V C 2.497 178.645 176.094 0.090 0.000 1.041 58 V CA 1.501 63.874 62.300 0.123 0.000 1.025 58 V CB -0.652 31.284 31.823 0.187 0.000 0.656 58 V HN 0.407 nan 8.190 nan 0.000 0.451 59 E N 0.351 120.605 120.200 0.090 0.000 2.160 59 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 59 E C 2.155 178.796 176.600 0.068 0.000 0.991 59 E CA 0.985 57.438 56.400 0.087 0.000 0.810 59 E CB -0.273 29.483 29.700 0.093 0.000 0.742 59 E HN 0.501 nan 8.360 nan 0.000 0.466 60 K N 0.924 121.359 120.400 0.059 0.000 2.362 60 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 60 K C 0.794 177.417 176.600 0.038 0.000 1.046 60 K CA 0.699 57.012 56.287 0.044 0.000 0.952 60 K CB 0.303 32.828 32.500 0.041 0.000 0.753 60 K HN -0.033 nan 8.250 nan 0.000 0.466 61 E N -0.366 119.859 120.200 0.041 0.000 2.419 61 E HA 0.073 4.423 4.350 -0.000 0.000 0.190 61 E C 0.687 177.304 176.600 0.029 0.000 1.040 61 E CA 0.321 56.739 56.400 0.030 0.000 0.900 61 E CB 0.569 30.285 29.700 0.027 0.000 1.054 61 E HN 0.475 nan 8.360 nan 0.000 0.462 62 G N 1.708 110.530 108.800 0.037 0.000 2.155 62 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 62 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 62 G C 0.404 175.333 174.900 0.048 0.000 0.983 62 G CA 0.112 45.234 45.100 0.036 0.000 0.676 62 G HN 0.356 nan 8.290 nan 0.000 0.528 63 I N 1.794 122.399 120.570 0.058 0.000 2.395 63 I HA 0.203 4.372 4.170 -0.000 0.000 0.282 63 I C 0.793 176.965 176.117 0.093 0.000 1.107 63 I CA -1.055 60.283 61.300 0.062 0.000 1.210 63 I CB 0.179 38.201 38.000 0.037 0.000 1.456 63 I HN 0.221 nan 8.210 nan 0.000 0.504 64 H N 4.997 124.068 119.070 0.002 0.000 3.001 64 H HA 0.156 4.712 4.556 -0.000 0.000 0.334 64 H C -0.849 174.466 175.328 -0.022 0.000 1.034 64 H CA 0.346 56.390 56.048 -0.007 0.000 1.420 64 H CB 0.747 30.500 29.762 -0.017 0.000 1.405 64 H HN 0.214 nan 8.280 nan 0.000 0.593 65 V N 7.512 127.065 119.914 -0.602 0.000 2.417 65 V HA 0.243 4.363 4.120 -0.000 0.000 0.291 65 V C 0.006 175.670 176.094 -0.717 0.000 1.024 65 V CA -0.768 61.241 62.300 -0.485 0.000 0.861 65 V CB 1.261 32.946 31.823 -0.229 0.000 0.985 65 V HN 0.593 nan 8.190 nan 0.000 0.436 66 L N 4.006 124.867 121.223 -0.604 0.000 2.322 66 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 66 L C -0.387 176.122 176.870 -0.602 0.000 1.036 66 L CA -0.420 54.013 54.840 -0.679 0.000 0.807 66 L CB 1.604 43.017 42.059 -1.076 0.000 1.226 66 L HN 0.542 nan 8.230 nan 0.000 0.433 67 D N 2.914 123.062 120.400 -0.420 0.000 2.458 67 D HA 0.196 4.836 4.640 -0.000 0.000 0.258 67 D C -1.069 175.272 176.300 0.068 0.000 1.134 67 D CA -0.169 53.713 54.000 -0.197 0.000 0.915 67 D CB 0.801 41.541 40.800 -0.100 0.000 1.028 67 D HN 0.301 nan 8.370 nan 0.000 0.508 68 W N 2.964 124.277 121.300 0.021 0.000 2.227 68 W HA 0.302 4.962 4.660 0.000 0.000 0.308 68 W C -2.492 174.082 176.519 0.093 0.000 0.882 68 W CA -2.662 54.731 57.345 0.079 0.000 1.707 68 W CB -0.138 29.401 29.460 0.132 0.000 1.782 68 W HN 0.084 nan 8.180 nan 0.000 0.385 69 P HA 0.263 nan 4.420 nan 0.000 0.275 69 P C -0.805 176.599 177.300 0.172 0.000 1.228 69 P CA 0.132 63.268 63.100 0.060 0.000 0.786 69 P CB 0.584 32.287 31.700 0.005 0.000 0.927 70 F N -1.016 118.941 119.950 0.012 0.000 2.604 70 F HA 0.461 4.988 4.527 0.000 0.000 0.316 70 F C -0.668 175.114 175.800 -0.029 0.000 1.136 70 F CA -1.508 56.484 58.000 -0.012 0.000 0.989 70 F CB 0.652 39.636 39.000 -0.027 0.000 1.258 70 F HN 0.052 nan 8.300 nan 0.000 0.451 71 D N 3.034 123.513 120.400 0.132 0.000 2.583 71 D HA -0.051 4.588 4.640 -0.000 0.000 0.232 71 D C -0.156 176.187 176.300 0.073 0.000 1.128 71 D CA 0.802 54.833 54.000 0.051 0.000 0.859 71 D CB 0.571 41.400 40.800 0.048 0.000 1.169 71 D HN 0.741 nan 8.370 nan 0.000 0.481 72 D N 2.139 122.537 120.400 -0.004 0.000 2.423 72 D HA 0.140 4.780 4.640 -0.000 0.000 0.238 72 D C 1.101 177.425 176.300 0.040 0.000 1.142 72 D CA 0.963 54.971 54.000 0.013 0.000 0.884 72 D CB 0.577 41.364 40.800 -0.021 0.000 1.199 72 D HN 0.672 nan 8.370 nan 0.000 0.438 73 G N 1.823 110.657 108.800 0.057 0.000 2.187 73 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.261 73 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.261 73 G C 0.099 175.010 174.900 0.018 0.000 1.000 73 G CA 0.684 45.810 45.100 0.043 0.000 0.718 73 G HN 0.874 nan 8.290 nan 0.000 0.519 74 A N -0.346 122.485 122.820 0.018 0.000 2.375 74 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 74 A C -2.528 174.974 177.584 -0.137 0.000 1.066 74 A CA -1.420 50.596 52.037 -0.034 0.000 0.722 74 A CB 1.788 20.795 19.000 0.011 0.000 1.206 74 A HN 0.048 nan 8.150 nan 0.000 0.435 75 P HA 0.096 nan 4.420 nan 0.000 0.262 75 P C -2.233 174.727 177.300 -0.567 0.000 1.182 75 P CA -0.444 62.153 63.100 -0.838 0.000 0.761 75 P CB 0.151 31.359 31.700 -0.820 0.000 0.795 76 P HA -0.088 nan 4.420 nan 0.000 0.235 76 P C 0.344 177.429 177.300 -0.359 0.000 1.670 76 P CA 0.508 63.072 63.100 -0.894 0.000 1.017 76 P CB -0.840 29.796 31.700 -1.774 0.000 1.945 77 S N 2.172 117.756 115.700 -0.194 0.000 2.865 77 S HA -0.294 4.176 4.470 -0.000 0.000 0.630 77 S C 0.995 175.563 174.600 -0.054 0.000 3.160 77 S CA 1.275 59.421 58.200 -0.089 0.000 3.629 77 S CB -1.492 61.675 63.200 -0.054 0.000 0.312 77 S HN 0.429 nan 8.310 nan 0.000 1.632 78 N N -0.883 117.798 118.700 -0.032 0.000 2.272 78 N HA 0.104 4.844 4.740 -0.000 0.000 0.228 78 N C 1.662 177.155 175.510 -0.028 0.000 1.206 78 N CA 0.587 53.636 53.050 -0.003 0.000 0.855 78 N CB -0.012 38.474 38.487 -0.001 0.000 1.248 78 N HN 0.621 nan 8.380 nan 0.000 0.476 79 Q N 1.567 121.332 119.800 -0.059 0.000 2.123 79 Q HA 0.179 4.519 4.340 -0.000 0.000 0.199 79 Q C 1.858 177.753 176.000 -0.176 0.000 0.966 79 Q CA 1.148 56.891 55.803 -0.100 0.000 0.845 79 Q CB -0.055 28.626 28.738 -0.095 0.000 0.907 79 Q HN 0.352 nan 8.270 nan 0.000 0.439 80 I N -0.874 119.599 120.570 -0.161 0.000 2.233 80 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 80 I C 1.960 178.027 176.117 -0.084 0.000 1.093 80 I CA 0.711 61.883 61.300 -0.212 0.000 1.380 80 I CB -0.244 37.710 38.000 -0.077 0.000 1.067 80 I HN 0.017 nan 8.210 nan 0.000 0.413 81 V N 0.757 120.669 119.914 -0.004 0.000 2.392 81 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 81 V C 2.081 178.262 176.094 0.145 0.000 1.059 81 V CA 1.919 64.300 62.300 0.135 0.000 1.051 81 V CB -0.674 31.257 31.823 0.180 0.000 0.658 81 V HN 0.433 nan 8.190 nan 0.000 0.455 82 D N -0.170 120.250 120.400 0.033 0.000 2.084 82 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 82 D C 1.964 178.241 176.300 -0.038 0.000 0.985 82 D CA 1.480 55.483 54.000 0.007 0.000 0.826 82 D CB -0.254 40.529 40.800 -0.029 0.000 0.978 82 D HN 0.417 nan 8.370 nan 0.000 0.456 83 D N 0.349 120.641 120.400 -0.181 0.000 2.104 83 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 83 D C 1.930 178.170 176.300 -0.100 0.000 0.994 83 D CA 0.545 54.371 54.000 -0.291 0.000 0.830 83 D CB -0.475 39.852 40.800 -0.788 0.000 0.959 83 D HN 0.423 nan 8.370 nan 0.000 0.452 84 W N 1.391 122.573 121.300 -0.197 0.000 2.333 84 W HA -0.227 4.433 4.660 -0.000 0.000 0.316 84 W C 1.836 178.493 176.519 0.230 0.000 1.215 84 W CA 0.481 57.991 57.345 0.276 0.000 1.278 84 W CB -0.535 29.110 29.460 0.308 0.000 1.154 84 W HN -0.052 nan 8.180 nan 0.000 0.486 85 L N 1.619 122.872 121.223 0.050 0.000 2.042 85 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 85 L C 2.997 179.821 176.870 -0.077 0.000 1.076 85 L CA 2.523 57.327 54.840 -0.060 0.000 0.749 85 L CB -1.481 40.646 42.059 0.113 0.000 0.893 85 L HN 0.035 nan 8.230 nan 0.000 0.432 86 S N -1.346 114.339 115.700 -0.024 0.000 2.406 86 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 86 S C 1.952 176.535 174.600 -0.027 0.000 1.020 86 S CA 0.973 59.161 58.200 -0.020 0.000 0.965 86 S CB -0.298 62.899 63.200 -0.006 0.000 0.798 86 S HN 0.358 nan 8.310 nan 0.000 0.488 87 L N 1.760 122.980 121.223 -0.005 0.000 2.093 87 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 87 L C 2.118 178.889 176.870 -0.166 0.000 1.085 87 L CA 1.666 56.505 54.840 -0.001 0.000 0.755 87 L CB -0.738 41.435 42.059 0.190 0.000 0.904 87 L HN 0.218 nan 8.230 nan 0.000 0.435 88 V N -0.116 119.650 119.914 -0.246 0.000 2.358 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 88 V C 2.620 178.718 176.094 0.008 0.000 1.047 88 V CA 1.946 64.158 62.300 -0.147 0.000 1.035 88 V CB -0.869 30.896 31.823 -0.096 0.000 0.658 88 V HN 0.524 nan 8.190 nan 0.000 0.452 89 K N -0.160 120.223 120.400 -0.030 0.000 2.103 89 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 89 K C 1.975 178.558 176.600 -0.028 0.000 1.048 89 K CA 1.675 57.944 56.287 -0.029 0.000 0.930 89 K CB -0.034 32.436 32.500 -0.050 0.000 0.716 89 K HN 0.325 nan 8.250 nan 0.000 0.444 90 I N 1.017 121.556 120.570 -0.051 0.000 2.490 90 I HA -0.160 4.010 4.170 -0.000 0.000 0.234 90 I C 2.168 178.232 176.117 -0.089 0.000 1.066 90 I CA 0.830 62.097 61.300 -0.055 0.000 1.405 90 I CB -1.268 36.703 38.000 -0.048 0.000 1.191 90 I HN 0.081 nan 8.210 nan 0.000 0.433 91 K N 1.046 121.336 120.400 -0.184 0.000 2.090 91 K HA -0.240 4.080 4.320 -0.000 0.000 0.218 91 K C 2.148 178.585 176.600 -0.273 0.000 1.055 91 K CA 2.017 58.124 56.287 -0.300 0.000 0.941 91 K CB -1.000 31.181 32.500 -0.532 0.000 0.722 91 K HN 0.301 nan 8.250 nan 0.000 0.458 92 F N 0.478 120.396 119.950 -0.052 0.000 2.325 92 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 92 F C 2.559 178.341 175.800 -0.031 0.000 1.090 92 F CA 0.700 58.670 58.000 -0.050 0.000 1.392 92 F CB -0.044 38.920 39.000 -0.060 0.000 1.053 92 F HN 0.031 nan 8.300 nan 0.000 0.521 93 R N 0.235 120.805 120.500 0.117 0.000 2.062 93 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 93 R C 2.123 178.441 176.300 0.030 0.000 1.125 93 R CA 1.291 57.427 56.100 0.060 0.000 0.966 93 R CB -0.531 29.782 30.300 0.022 0.000 0.861 93 R HN 0.311 nan 8.270 nan 0.000 0.433 94 E N 1.282 121.483 120.200 0.002 0.000 2.070 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 94 E C -0.235 176.361 176.600 -0.006 0.000 1.004 94 E CA 1.324 57.716 56.400 -0.014 0.000 0.805 94 E CB 0.241 29.918 29.700 -0.039 0.000 0.744 94 E HN 0.283 nan 8.360 nan 0.000 0.451 95 E N 0.764 120.963 120.200 -0.001 0.000 2.873 95 E HA 0.258 4.608 4.350 -0.000 0.000 0.232 95 E C -2.554 174.079 176.600 0.055 0.000 1.123 95 E CA -2.078 54.330 56.400 0.013 0.000 0.809 95 E CB 1.775 31.470 29.700 -0.008 0.000 1.366 95 E HN 0.123 nan 8.360 nan 0.000 0.400 96 P HA -0.111 nan 4.420 nan 0.000 0.261 96 P C 0.836 178.181 177.300 0.074 0.000 1.165 96 P CA 1.192 64.335 63.100 0.071 0.000 0.759 96 P CB 0.465 32.190 31.700 0.042 0.000 0.772 97 G N 1.689 110.540 108.800 0.086 0.000 2.179 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 97 G C 0.487 175.445 174.900 0.098 0.000 1.010 97 G CA 0.063 45.204 45.100 0.068 0.000 0.736 97 G HN 0.855 nan 8.290 nan 0.000 0.513 98 C N -1.404 117.992 119.300 0.159 0.000 2.411 98 C HA 0.897 5.357 4.460 -0.000 0.000 0.358 98 C C 1.222 176.349 174.990 0.228 0.000 1.349 98 C CA -0.852 58.252 59.018 0.144 0.000 2.326 98 C CB 1.382 29.169 27.740 0.079 0.000 2.166 98 C HN 1.190 nan 8.230 nan 0.000 0.609 99 C N 1.364 120.766 119.300 0.171 0.000 2.563 99 C HA 0.761 5.221 4.460 -0.000 0.000 0.314 99 C C -0.555 174.519 174.990 0.139 0.000 1.199 99 C CA -0.573 58.564 59.018 0.197 0.000 1.564 99 C CB -0.037 27.795 27.740 0.154 0.000 2.173 99 C HN 0.880 nan 8.230 nan 0.000 0.485 100 I N 4.806 125.491 120.570 0.191 0.000 2.378 100 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 100 I C 0.517 176.818 176.117 0.306 0.000 0.992 100 I CA -0.116 61.303 61.300 0.198 0.000 1.154 100 I CB 1.624 39.781 38.000 0.262 0.000 1.315 100 I HN 0.856 nan 8.210 nan 0.000 0.448 101 A N 6.673 129.620 122.820 0.211 0.000 2.312 101 A HA 0.834 5.154 4.320 -0.000 0.000 0.326 101 A C -0.737 176.958 177.584 0.186 0.000 1.172 101 A CA -0.436 51.714 52.037 0.188 0.000 0.821 101 A CB 1.217 20.284 19.000 0.112 0.000 1.166 101 A HN 0.457 nan 8.150 nan 0.000 0.493 102 V N 3.243 123.253 119.914 0.161 0.000 2.686 102 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 102 V C -0.731 175.410 176.094 0.079 0.000 1.065 102 V CA -0.509 61.822 62.300 0.052 0.000 0.894 102 V CB 1.717 33.542 31.823 0.004 0.000 1.004 102 V HN 1.296 nan 8.190 nan 0.000 0.424 103 H N 1.109 120.194 119.070 0.024 0.000 3.037 103 H HA 0.738 5.294 4.556 -0.000 0.000 0.355 103 H C -0.464 174.846 175.328 -0.029 0.000 1.263 103 H CA -0.480 55.574 56.048 0.011 0.000 1.129 103 H CB 1.224 31.030 29.762 0.075 0.000 1.861 103 H HN 0.533 nan 8.280 nan 0.000 0.546 104 c N 0.711 119.462 118.600 0.251 0.000 3.120 104 c HA 0.588 5.158 4.570 -0.000 0.000 0.097 104 c C 1.643 175.831 174.090 0.164 0.000 2.320 104 c CA 1.152 57.554 56.329 0.121 0.000 1.403 104 c CB 0.473 42.981 42.510 -0.003 0.000 2.276 104 c HN 0.737 nan 8.230 nan 0.000 0.375 105 V N -0.891 119.051 119.914 0.047 0.000 4.518 105 V HA 0.370 4.490 4.120 -0.000 0.000 0.148 105 V C 1.646 177.721 176.094 -0.032 0.000 1.333 105 V CA 1.001 63.300 62.300 -0.001 0.000 1.088 105 V CB -0.609 31.212 31.823 -0.005 0.000 1.192 105 V HN 0.619 nan 8.190 nan 0.000 0.625 106 A N 0.356 123.158 122.820 -0.031 0.000 2.239 106 A HA 0.576 4.896 4.320 -0.000 0.000 0.209 106 A C 1.244 178.805 177.584 -0.038 0.000 1.171 106 A CA 1.280 53.289 52.037 -0.047 0.000 0.768 106 A CB -1.046 17.930 19.000 -0.041 0.000 0.790 106 A HN 2.091 nan 8.150 nan 0.000 0.478 107 G N -1.105 107.712 108.800 0.028 0.000 3.435 107 G HA2 0.261 4.221 3.960 -0.000 0.000 0.683 107 G HA3 0.261 4.221 3.960 -0.000 0.000 0.683 107 G C -0.039 174.924 174.900 0.105 0.000 1.189 107 G CA -0.641 44.558 45.100 0.165 0.000 1.069 107 G HN 0.824 nan 8.290 nan 0.000 0.508 108 L N 0.514 121.786 121.223 0.083 0.000 3.542 108 L HA -0.316 4.024 4.340 -0.000 0.000 0.053 108 L C 3.246 180.090 176.870 -0.044 0.000 4.355 108 L CA 3.990 58.818 54.840 -0.019 0.000 0.629 108 L CB -1.806 40.219 42.059 -0.056 0.000 3.504 108 L HN 2.840 nan 8.230 nan 0.000 0.781 109 G N 0.780 109.552 108.800 -0.046 0.000 3.099 109 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.331 109 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.331 109 G C 0.770 175.629 174.900 -0.068 0.000 1.216 109 G CA 1.888 46.954 45.100 -0.057 0.000 0.977 109 G HN 0.893 nan 8.290 nan 0.000 0.600 110 R N 1.281 121.731 120.500 -0.084 0.000 2.509 110 R HA 0.670 5.010 4.340 -0.000 0.000 0.297 110 R C 2.291 178.587 176.300 -0.006 0.000 0.951 110 R CA 1.491 57.581 56.100 -0.017 0.000 1.103 110 R CB -0.769 29.541 30.300 0.018 0.000 1.283 110 R HN 1.055 nan 8.270 nan 0.000 0.534 111 A N 3.441 126.212 122.820 -0.082 0.000 1.869 111 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 111 A C -0.436 177.087 177.584 -0.101 0.000 1.203 111 A CA 1.476 53.459 52.037 -0.090 0.000 0.638 111 A CB -1.557 17.398 19.000 -0.075 0.000 0.831 111 A HN 0.200 nan 8.150 nan 0.000 0.450 112 P HA -0.186 nan 4.420 nan 0.000 0.219 112 P C 1.532 178.848 177.300 0.028 0.000 1.151 112 P CA 1.792 64.764 63.100 -0.213 0.000 0.850 112 P CB -0.241 31.072 31.700 -0.645 0.000 0.784 113 V N -0.985 119.005 119.914 0.127 0.000 2.332 113 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 113 V C 2.383 178.519 176.094 0.070 0.000 1.055 113 V CA 1.709 64.176 62.300 0.278 0.000 1.038 113 V CB -1.141 30.872 31.823 0.316 0.000 0.651 113 V HN 0.147 nan 8.190 nan 0.000 0.450 114 L N -0.683 120.463 121.223 -0.128 0.000 2.131 114 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 114 L C 2.446 179.173 176.870 -0.238 0.000 1.087 114 L CA 0.843 55.403 54.840 -0.466 0.000 0.767 114 L CB -0.434 40.922 42.059 -1.172 0.000 0.917 114 L HN 0.218 nan 8.230 nan 0.000 0.441 115 V N 0.243 120.026 119.914 -0.219 0.000 2.427 115 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 115 V C 2.781 178.845 176.094 -0.050 0.000 1.051 115 V CA 1.679 63.818 62.300 -0.269 0.000 1.048 115 V CB -0.823 30.822 31.823 -0.297 0.000 0.666 115 V HN 0.461 nan 8.190 nan 0.000 0.456 116 A N -0.234 122.630 122.820 0.073 0.000 1.908 116 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 116 A C 2.136 179.721 177.584 0.002 0.000 1.181 116 A CA 1.841 53.935 52.037 0.095 0.000 0.627 116 A CB -0.557 18.534 19.000 0.151 0.000 0.818 116 A HN 0.409 nan 8.150 nan 0.000 0.445 117 L N -0.451 120.763 121.223 -0.014 0.000 2.017 117 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 117 L C 2.972 179.923 176.870 0.135 0.000 1.073 117 L CA 1.958 56.760 54.840 -0.064 0.000 0.745 117 L CB -1.063 40.971 42.059 -0.040 0.000 0.894 117 L HN 0.404 nan 8.230 nan 0.000 0.432 118 A N -1.062 121.945 122.820 0.311 0.000 1.933 118 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 118 A C 2.308 180.068 177.584 0.294 0.000 1.175 118 A CA 1.578 53.827 52.037 0.355 0.000 0.628 118 A CB -0.670 18.598 19.000 0.446 0.000 0.814 118 A HN 0.401 nan 8.150 nan 0.000 0.444 119 L N -0.683 120.649 121.223 0.181 0.000 2.027 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 119 L C 2.546 179.446 176.870 0.050 0.000 1.074 119 L CA 1.406 56.292 54.840 0.076 0.000 0.745 119 L CB -0.582 41.443 42.059 -0.056 0.000 0.898 119 L HN 0.391 nan 8.230 nan 0.000 0.433 120 I N -0.278 120.315 120.570 0.038 0.000 2.142 120 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 120 I C 2.456 178.661 176.117 0.146 0.000 1.078 120 I CA 1.120 62.454 61.300 0.057 0.000 1.343 120 I CB -0.275 37.736 38.000 0.018 0.000 1.046 120 I HN 0.208 nan 8.210 nan 0.000 0.405 121 E N 1.176 121.485 120.200 0.181 0.000 2.331 121 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 121 E C 1.844 178.619 176.600 0.291 0.000 1.008 121 E CA 1.005 57.545 56.400 0.233 0.000 0.843 121 E CB -0.327 29.512 29.700 0.231 0.000 0.761 121 E HN 0.445 nan 8.360 nan 0.000 0.507 122 G N -1.349 107.650 108.800 0.332 0.000 3.181 122 G HA2 0.273 4.233 3.960 -0.000 0.000 0.219 122 G HA3 0.273 4.233 3.960 -0.000 0.000 0.219 122 G C 0.839 175.950 174.900 0.353 0.000 1.182 122 G CA 0.125 45.510 45.100 0.475 0.000 0.791 122 G HN 0.433 nan 8.290 nan 0.000 0.537 123 G N -0.504 108.446 108.800 0.250 0.000 2.130 123 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 123 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 123 G C 0.057 175.017 174.900 0.101 0.000 0.999 123 G CA 0.232 45.435 45.100 0.171 0.000 0.686 123 G HN 0.494 nan 8.290 nan 0.000 0.515 124 M N 0.654 120.279 119.600 0.042 0.000 2.364 124 M HA 0.497 4.977 4.480 -0.000 0.000 0.334 124 M C 0.237 176.519 176.300 -0.030 0.000 1.107 124 M CA -0.913 54.339 55.300 -0.079 0.000 0.988 124 M CB 0.925 33.353 32.600 -0.287 0.000 1.673 124 M HN -0.064 nan 8.290 nan 0.000 0.441 125 K N 2.587 122.965 120.400 -0.037 0.000 2.319 125 K HA -0.011 4.309 4.320 -0.000 0.000 0.265 125 K C 0.572 177.166 176.600 -0.010 0.000 1.000 125 K CA 0.147 56.441 56.287 0.011 0.000 0.943 125 K CB 0.434 32.929 32.500 -0.008 0.000 0.950 125 K HN 0.720 nan 8.250 nan 0.000 0.485 126 Y N 1.560 121.814 120.300 -0.076 0.000 2.151 126 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 126 Y C 1.397 177.211 175.900 -0.144 0.000 1.166 126 Y CA 1.819 59.844 58.100 -0.124 0.000 1.163 126 Y CB -0.355 38.028 38.460 -0.129 0.000 0.974 126 Y HN 0.640 nan 8.280 nan 0.000 0.511 127 E N 0.697 120.330 120.200 -0.944 0.000 2.077 127 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 127 E C 1.647 178.038 176.600 -0.348 0.000 0.989 127 E CA 1.560 57.495 56.400 -0.776 0.000 0.800 127 E CB -0.505 28.812 29.700 -0.640 0.000 0.746 127 E HN 0.568 nan 8.360 nan 0.000 0.452 128 D N 0.468 120.720 120.400 -0.247 0.000 2.116 128 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 128 D C 1.844 178.069 176.300 -0.126 0.000 0.998 128 D CA 1.831 55.735 54.000 -0.159 0.000 0.836 128 D CB -0.370 40.333 40.800 -0.161 0.000 0.951 128 D HN 0.260 nan 8.370 nan 0.000 0.449 129 A N 0.144 122.875 122.820 -0.149 0.000 1.855 129 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 129 A C 2.468 180.054 177.584 0.002 0.000 1.191 129 A CA 1.348 53.338 52.037 -0.078 0.000 0.613 129 A CB -0.866 18.080 19.000 -0.090 0.000 0.829 129 A HN 0.136 nan 8.150 nan 0.000 0.442 130 V N 0.276 120.097 119.914 -0.156 0.000 2.287 130 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 130 V C 2.782 178.910 176.094 0.056 0.000 1.053 130 V CA 2.192 64.382 62.300 -0.184 0.000 1.027 130 V CB -0.856 30.719 31.823 -0.414 0.000 0.646 130 V HN 0.555 nan 8.190 nan 0.000 0.447 131 Q N -1.110 118.689 119.800 -0.002 0.000 2.050 131 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 131 Q C 2.173 178.235 176.000 0.103 0.000 0.980 131 Q CA 1.791 57.618 55.803 0.040 0.000 0.840 131 Q CB -0.573 28.166 28.738 0.002 0.000 0.898 131 Q HN 0.640 nan 8.270 nan 0.000 0.424 132 F N 1.194 121.120 119.950 -0.040 0.000 2.154 132 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 132 F C 2.031 177.843 175.800 0.019 0.000 1.087 132 F CA 1.067 59.048 58.000 -0.032 0.000 1.274 132 F CB -0.107 38.836 39.000 -0.095 0.000 1.009 132 F HN -0.013 nan 8.300 nan 0.000 0.485 133 I N -0.718 119.930 120.570 0.130 0.000 2.480 133 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 133 I C 2.327 178.457 176.117 0.023 0.000 1.124 133 I CA 0.664 62.010 61.300 0.077 0.000 1.444 133 I CB -0.435 37.726 38.000 0.268 0.000 1.098 133 I HN -0.046 nan 8.210 nan 0.000 0.428 134 R N 0.433 120.988 120.500 0.092 0.000 2.193 134 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 134 R C 2.214 178.504 176.300 -0.016 0.000 1.110 134 R CA 0.705 56.835 56.100 0.049 0.000 0.988 134 R CB -0.224 30.131 30.300 0.092 0.000 0.871 134 R HN 0.371 nan 8.270 nan 0.000 0.458 135 Q N 0.929 120.696 119.800 -0.055 0.000 2.135 135 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 135 Q C 1.190 177.129 176.000 -0.101 0.000 0.981 135 Q CA 1.752 57.499 55.803 -0.092 0.000 0.856 135 Q CB 0.210 28.842 28.738 -0.178 0.000 0.902 135 Q HN 0.101 nan 8.270 nan 0.000 0.425 136 K N -1.318 119.010 120.400 -0.120 0.000 2.348 136 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 136 K C 1.741 178.296 176.600 -0.074 0.000 1.052 136 K CA 0.407 56.632 56.287 -0.102 0.000 1.004 136 K CB 0.383 32.806 32.500 -0.128 0.000 0.873 136 K HN -0.106 nan 8.250 nan 0.000 0.523 137 R N 0.012 120.470 120.500 -0.070 0.000 2.257 137 R HA 0.100 4.440 4.340 -0.000 0.000 0.195 137 R C 0.900 177.174 176.300 -0.044 0.000 0.921 137 R CA 1.201 57.259 56.100 -0.069 0.000 1.069 137 R CB 0.262 30.493 30.300 -0.115 0.000 1.115 137 R HN 0.092 nan 8.270 nan 0.000 0.571 138 R N -2.870 117.615 120.500 -0.025 0.000 3.075 138 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 138 R C 0.986 177.290 176.300 0.006 0.000 0.799 138 R CA 2.191 58.290 56.100 -0.003 0.000 1.783 138 R CB -2.418 27.878 30.300 -0.006 0.000 1.344 138 R HN 0.282 nan 8.270 nan 0.000 0.587 139 G N 0.031 108.823 108.800 -0.014 0.000 3.126 139 G HA2 0.551 4.511 3.960 -0.000 0.000 0.224 139 G HA3 0.551 4.511 3.960 -0.000 0.000 0.224 139 G C 0.484 175.362 174.900 -0.036 0.000 1.142 139 G CA 0.110 45.204 45.100 -0.009 0.000 0.759 139 G HN 0.799 nan 8.290 nan 0.000 0.550 140 A N 0.301 123.064 122.820 -0.095 0.000 2.445 140 A HA 0.598 4.918 4.320 -0.000 0.000 0.242 140 A C -0.075 177.416 177.584 -0.155 0.000 1.075 140 A CA -0.150 51.710 52.037 -0.295 0.000 0.777 140 A CB -0.241 18.429 19.000 -0.550 0.000 1.013 140 A HN 0.852 nan 8.150 nan 0.000 0.493 141 F N -0.957 119.012 119.950 0.032 0.000 2.115 141 F HA -0.163 4.364 4.527 0.000 0.000 0.485 141 F C 0.319 176.146 175.800 0.045 0.000 1.249 141 F CA 0.795 58.824 58.000 0.047 0.000 1.558 141 F CB -1.420 37.611 39.000 0.053 0.000 2.494 141 F HN 1.059 nan 8.300 nan 0.000 0.725 142 N N -0.412 118.432 118.700 0.239 0.000 2.592 142 N HA 0.690 5.430 4.740 -0.000 0.000 0.292 142 N C 0.435 176.034 175.510 0.148 0.000 1.260 142 N CA -0.251 52.889 53.050 0.149 0.000 0.910 142 N CB 1.036 39.583 38.487 0.101 0.000 1.257 142 N HN 0.249 nan 8.380 nan 0.000 0.569 143 S N -0.639 115.124 115.700 0.105 0.000 2.370 143 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 143 S C 1.473 176.130 174.600 0.094 0.000 1.033 143 S CA 0.915 59.170 58.200 0.091 0.000 1.011 143 S CB -0.375 62.864 63.200 0.066 0.000 0.852 143 S HN 0.554 nan 8.310 nan 0.000 0.457 144 K N 1.527 121.982 120.400 0.091 0.000 2.002 144 K HA -0.097 4.223 4.320 -0.000 0.000 0.209 144 K C 2.183 178.859 176.600 0.128 0.000 1.048 144 K CA 1.548 57.888 56.287 0.089 0.000 0.930 144 K CB -0.597 31.946 32.500 0.072 0.000 0.714 144 K HN 0.479 nan 8.250 nan 0.000 0.438 145 Q N 0.401 120.300 119.800 0.165 0.000 2.061 145 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 145 Q C 2.353 178.481 176.000 0.212 0.000 0.984 145 Q CA 1.490 57.437 55.803 0.241 0.000 0.846 145 Q CB -0.204 28.724 28.738 0.318 0.000 0.902 145 Q HN 0.264 nan 8.270 nan 0.000 0.421 146 L N 0.309 121.624 121.223 0.154 0.000 2.043 146 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 146 L C 2.383 179.289 176.870 0.060 0.000 1.075 146 L CA 0.722 55.616 54.840 0.089 0.000 0.752 146 L CB -0.495 41.628 42.059 0.107 0.000 0.891 146 L HN 0.345 nan 8.230 nan 0.000 0.432 147 L N -0.710 120.557 121.223 0.073 0.000 2.012 147 L HA -0.309 4.031 4.340 -0.000 0.000 0.210 147 L C 2.454 179.342 176.870 0.030 0.000 1.073 147 L CA 2.030 56.889 54.840 0.031 0.000 0.748 147 L CB -1.115 40.978 42.059 0.057 0.000 0.891 147 L HN 0.310 nan 8.230 nan 0.000 0.431 148 Y N 0.457 120.739 120.300 -0.029 0.000 2.030 148 Y HA -0.338 4.212 4.550 -0.000 0.000 0.274 148 Y C 2.674 178.543 175.900 -0.052 0.000 1.153 148 Y CA 1.879 59.966 58.100 -0.022 0.000 1.115 148 Y CB -0.259 38.205 38.460 0.006 0.000 0.969 148 Y HN 0.075 nan 8.280 nan 0.000 0.488 149 L N 0.504 121.533 121.223 -0.322 0.000 2.137 149 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 149 L C 2.606 179.150 176.870 -0.544 0.000 1.085 149 L CA 1.845 56.425 54.840 -0.433 0.000 0.760 149 L CB -0.729 41.211 42.059 -0.199 0.000 0.893 149 L HN 0.464 nan 8.230 nan 0.000 0.434 150 E N 0.452 120.231 120.200 -0.702 0.000 2.106 150 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 150 E C 1.682 177.953 176.600 -0.549 0.000 0.984 150 E CA 0.948 56.678 56.400 -1.117 0.000 0.806 150 E CB 0.266 29.529 29.700 -0.729 0.000 0.750 150 E HN 0.332 nan 8.360 nan 0.000 0.458 151 K N 0.017 120.237 120.400 -0.300 0.000 2.393 151 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 151 K C 0.124 176.637 176.600 -0.146 0.000 1.026 151 K CA -0.149 56.036 56.287 -0.169 0.000 1.064 151 K CB -0.271 32.183 32.500 -0.077 0.000 0.833 151 K HN 0.158 nan 8.250 nan 0.000 0.521 152 Y N 2.541 122.646 120.300 -0.325 0.000 2.620 152 Y HA -0.064 4.486 4.550 -0.000 0.000 0.330 152 Y C -0.162 175.633 175.900 -0.174 0.000 1.186 152 Y CA 0.235 58.159 58.100 -0.292 0.000 1.467 152 Y CB 0.407 38.600 38.460 -0.444 0.000 1.262 152 Y HN -0.124 nan 8.280 nan 0.000 0.550 153 R N 8.109 128.210 120.500 -0.666 0.000 2.275 153 R HA 0.304 4.643 4.340 -0.000 0.000 0.326 153 R C -2.514 173.444 176.300 -0.569 0.000 0.973 153 R CA -1.968 53.886 56.100 -0.409 0.000 0.854 153 R CB 0.731 30.866 30.300 -0.275 0.000 1.156 153 R HN 0.537 nan 8.270 nan 0.000 0.487 154 P HA 0.051 nan 4.420 nan 0.000 0.271 154 P C -0.387 176.907 177.300 -0.009 0.000 1.218 154 P CA -0.223 62.907 63.100 0.050 0.000 0.780 154 P CB 1.253 33.088 31.700 0.224 0.000 0.901 155 K N 1.588 122.011 120.400 0.038 0.000 2.155 155 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 155 K C 0.544 177.166 176.600 0.036 0.000 1.052 155 K CA 0.519 56.817 56.287 0.018 0.000 0.948 155 K CB -0.269 32.252 32.500 0.035 0.000 0.728 155 K HN 0.338 nan 8.250 nan 0.000 0.448 156 M N 1.060 120.705 119.600 0.075 0.000 2.298 156 M HA -0.183 4.297 4.480 -0.000 0.000 0.196 156 M C -0.727 175.600 176.300 0.045 0.000 0.531 156 M CA 0.837 56.183 55.300 0.077 0.000 0.459 156 M CB -1.364 31.274 32.600 0.064 0.000 1.279 156 M HN 0.153 nan 8.290 nan 0.000 0.915 157 R N -0.250 120.270 120.500 0.032 0.000 2.700 157 R HA 0.492 4.832 4.340 -0.000 0.000 0.399 157 R C -0.381 175.888 176.300 -0.051 0.000 1.115 157 R CA -0.374 55.722 56.100 -0.006 0.000 1.058 157 R CB 0.430 30.727 30.300 -0.004 0.000 1.389 157 R HN 0.286 nan 8.270 nan 0.000 0.582 158 L N 1.811 122.987 121.223 -0.079 0.000 2.280 158 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 158 L C 0.185 176.794 176.870 -0.436 0.000 1.023 158 L CA -0.304 54.380 54.840 -0.260 0.000 0.819 158 L CB 1.122 43.035 42.059 -0.244 0.000 1.212 158 L HN -0.049 nan 8.230 nan 0.000 0.420 159 R N 3.495 123.735 120.500 -0.433 0.000 2.500 159 R HA 0.659 4.999 4.340 -0.000 0.000 0.275 159 R C -0.937 175.005 176.300 -0.595 0.000 1.051 159 R CA -0.278 55.618 56.100 -0.340 0.000 1.088 159 R CB 1.002 31.202 30.300 -0.166 0.000 1.063 159 R HN 0.330 nan 8.270 nan 0.000 0.511 160 F N 0.000 119.939 119.950 -0.019 0.000 2.286 160 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 160 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 160 F CB 0.000 38.958 39.000 -0.069 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574