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 1kht_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKVVVVTGVP GVGSTTSSQL AMDNLRKEGV NYKMVSFGSV MFEVAKEENL DATA SEQUENCE VSDRDQMRKM DPETQKRIQK MAGRKIAEMA KESPVAVDTH STVSTPKGYL DATA SEQUENCE PGLPSWVLNE LNPDLIIVVE TTGDEILMRR MSDETRVRDL DTASTIEQHQ DATA SEQUENCE FMNRCAAMSY GVLTGATVKI VQNRNGLLDQ AVEELTNVLR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.490 175.510 -0.034 0.000 1.280 3 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 3 N CB 0.000 38.450 38.487 -0.063 0.000 1.341 4 K N 1.358 121.733 120.400 -0.041 0.000 2.368 4 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 4 K C -0.732 175.900 176.600 0.053 0.000 1.035 4 K CA -0.171 56.124 56.287 0.014 0.000 0.973 4 K CB 0.615 33.144 32.500 0.048 0.000 0.957 4 K HN 0.273 nan 8.250 nan 0.000 0.474 5 V N 5.475 125.423 119.914 0.057 0.000 2.347 5 V HA 0.246 4.366 4.120 -0.000 0.000 0.280 5 V C -0.424 175.714 176.094 0.073 0.000 1.021 5 V CA -0.798 61.541 62.300 0.066 0.000 0.847 5 V CB 1.472 33.314 31.823 0.032 0.000 0.990 5 V HN 0.489 nan 8.190 nan 0.000 0.444 6 V N 5.788 125.764 119.914 0.103 0.000 2.495 6 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 6 V C -0.187 175.908 176.094 0.002 0.000 1.031 6 V CA -0.687 61.644 62.300 0.053 0.000 0.871 6 V CB 2.164 34.018 31.823 0.053 0.000 0.988 6 V HN 0.575 nan 8.190 nan 0.000 0.432 7 V N 5.506 125.404 119.914 -0.026 0.000 2.370 7 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 7 V C -0.115 175.950 176.094 -0.049 0.000 1.029 7 V CA -0.490 61.780 62.300 -0.051 0.000 0.870 7 V CB 1.666 33.442 31.823 -0.077 0.000 0.984 7 V HN 0.616 nan 8.190 nan 0.000 0.451 8 V N 5.073 124.950 119.914 -0.062 0.000 2.370 8 V HA 0.651 4.771 4.120 -0.000 0.000 0.283 8 V C 0.394 176.442 176.094 -0.077 0.000 1.023 8 V CA -0.229 62.028 62.300 -0.071 0.000 0.857 8 V CB 1.678 33.450 31.823 -0.086 0.000 0.985 8 V HN 1.045 nan 8.190 nan 0.000 0.443 9 T N 1.090 115.606 114.554 -0.064 0.000 2.888 9 T HA 0.979 5.329 4.350 -0.000 0.000 0.288 9 T C -0.148 174.516 174.700 -0.062 0.000 1.063 9 T CA -0.473 61.587 62.100 -0.067 0.000 1.010 9 T CB 2.269 71.126 68.868 -0.019 0.000 1.214 9 T HN 1.487 nan 8.240 nan 0.000 0.533 10 G N 0.034 108.806 108.800 -0.046 0.000 2.386 10 G HA2 0.479 4.439 3.960 -0.000 0.000 0.302 10 G HA3 0.479 4.439 3.960 -0.000 0.000 0.302 10 G C -0.606 174.296 174.900 0.003 0.000 1.629 10 G CA -0.321 44.754 45.100 -0.041 0.000 0.917 10 G HN 1.683 nan 8.290 nan 0.000 0.676 11 V N -0.568 119.310 119.914 -0.061 0.000 3.096 11 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 11 V C -1.971 174.164 176.094 0.068 0.000 1.088 11 V CA -1.508 60.765 62.300 -0.045 0.000 1.129 11 V CB 0.562 32.301 31.823 -0.140 0.000 1.014 11 V HN 0.563 nan 8.190 nan 0.000 0.486 12 P HA 0.353 nan 4.420 nan 0.000 0.267 12 P C 0.875 178.216 177.300 0.068 0.000 1.205 12 P CA 1.626 64.794 63.100 0.113 0.000 0.765 12 P CB 0.704 32.465 31.700 0.102 0.000 0.828 13 G N 1.870 110.703 108.800 0.054 0.000 2.194 13 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 13 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 13 G C 0.852 175.765 174.900 0.022 0.000 0.987 13 G CA 0.109 45.230 45.100 0.035 0.000 0.635 13 G HN 0.511 nan 8.290 nan 0.000 0.520 14 V N 0.945 120.869 119.914 0.017 0.000 3.306 14 V HA 0.444 4.564 4.120 -0.000 0.000 0.264 14 V C 2.076 178.168 176.094 -0.003 0.000 1.149 14 V CA 2.518 64.819 62.300 0.002 0.000 1.143 14 V CB -0.310 31.506 31.823 -0.011 0.000 0.767 14 V HN 2.198 nan 8.190 nan 0.000 0.476 15 G N 0.487 109.289 108.800 0.003 0.000 2.198 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 15 G C 0.953 175.844 174.900 -0.015 0.000 1.042 15 G CA 1.095 46.193 45.100 -0.003 0.000 0.791 15 G HN 0.926 nan 8.290 nan 0.000 0.502 16 S N -1.337 114.351 115.700 -0.021 0.000 2.383 16 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 16 S C 2.176 176.751 174.600 -0.043 0.000 1.026 16 S CA 2.218 60.395 58.200 -0.037 0.000 0.981 16 S CB -0.441 62.731 63.200 -0.047 0.000 0.818 16 S HN 0.565 nan 8.310 nan 0.000 0.472 17 T N 2.827 117.360 114.554 -0.036 0.000 2.701 17 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 17 T C 2.353 177.037 174.700 -0.027 0.000 1.040 17 T CA 2.130 64.209 62.100 -0.035 0.000 1.147 17 T CB -1.202 67.653 68.868 -0.022 0.000 0.865 17 T HN 0.844 nan 8.240 nan 0.000 0.426 18 T N 0.879 115.422 114.554 -0.017 0.000 2.746 18 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 18 T C 2.292 176.980 174.700 -0.021 0.000 1.039 18 T CA 1.530 63.621 62.100 -0.014 0.000 1.142 18 T CB -0.724 68.140 68.868 -0.007 0.000 0.866 18 T HN 0.232 nan 8.240 nan 0.000 0.444 19 S N 1.723 117.408 115.700 -0.025 0.000 2.356 19 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 19 S C 2.533 177.108 174.600 -0.043 0.000 1.032 19 S CA 1.361 59.543 58.200 -0.030 0.000 1.005 19 S CB -0.631 62.550 63.200 -0.032 0.000 0.867 19 S HN 0.631 nan 8.310 nan 0.000 0.449 20 S N 1.429 117.096 115.700 -0.056 0.000 2.368 20 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 20 S C 2.012 176.566 174.600 -0.077 0.000 1.030 20 S CA 1.118 59.268 58.200 -0.083 0.000 0.999 20 S CB -0.349 62.793 63.200 -0.097 0.000 0.844 20 S HN 0.485 nan 8.310 nan 0.000 0.459 21 Q N 0.643 120.413 119.800 -0.049 0.000 2.050 21 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 21 Q C 2.221 178.208 176.000 -0.022 0.000 0.980 21 Q CA 1.229 57.013 55.803 -0.031 0.000 0.840 21 Q CB -0.375 28.354 28.738 -0.015 0.000 0.898 21 Q HN 0.456 nan 8.270 nan 0.000 0.424 22 L N -0.065 121.146 121.223 -0.020 0.000 2.043 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 22 L C 2.465 179.326 176.870 -0.015 0.000 1.075 22 L CA 1.163 55.995 54.840 -0.013 0.000 0.752 22 L CB -0.645 41.407 42.059 -0.013 0.000 0.891 22 L HN 0.265 nan 8.230 nan 0.000 0.432 23 A N -0.400 122.402 122.820 -0.030 0.000 1.902 23 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 23 A C 2.271 179.839 177.584 -0.025 0.000 1.181 23 A CA 1.710 53.727 52.037 -0.034 0.000 0.623 23 A CB -0.446 18.519 19.000 -0.058 0.000 0.818 23 A HN 0.373 nan 8.150 nan 0.000 0.443 24 M N -0.437 119.139 119.600 -0.040 0.000 2.319 24 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 24 M C 1.222 177.550 176.300 0.046 0.000 1.068 24 M CA 1.117 56.418 55.300 0.002 0.000 1.118 24 M CB -0.384 32.200 32.600 -0.027 0.000 1.395 24 M HN 0.330 nan 8.290 nan 0.000 0.435 25 D N 0.633 121.047 120.400 0.023 0.000 2.084 25 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 25 D C 1.542 177.859 176.300 0.028 0.000 0.985 25 D CA 1.269 55.285 54.000 0.027 0.000 0.826 25 D CB -0.658 40.151 40.800 0.016 0.000 0.978 25 D HN 0.288 nan 8.370 nan 0.000 0.456 26 N N 0.488 119.200 118.700 0.020 0.000 2.192 26 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 26 N C 1.894 177.422 175.510 0.031 0.000 1.013 26 N CA 0.479 53.541 53.050 0.019 0.000 0.863 26 N CB -0.293 38.200 38.487 0.011 0.000 0.990 26 N HN 0.224 nan 8.380 nan 0.000 0.430 27 L N -0.350 120.902 121.223 0.048 0.000 2.179 27 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 27 L C 2.405 179.314 176.870 0.065 0.000 1.096 27 L CA 0.422 55.304 54.840 0.070 0.000 0.779 27 L CB -0.162 41.973 42.059 0.127 0.000 0.922 27 L HN 0.117 nan 8.230 nan 0.000 0.443 28 R N 1.097 121.635 120.500 0.064 0.000 2.080 28 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 28 R C 1.296 177.614 176.300 0.030 0.000 1.137 28 R CA 1.385 57.514 56.100 0.049 0.000 0.943 28 R CB 0.001 30.328 30.300 0.046 0.000 0.846 28 R HN 0.208 nan 8.270 nan 0.000 0.431 29 K N 0.246 120.662 120.400 0.026 0.000 3.077 29 K HA -0.073 4.247 4.320 -0.000 0.000 0.269 29 K C 0.470 177.080 176.600 0.017 0.000 0.973 29 K CA 0.448 56.746 56.287 0.018 0.000 1.162 29 K CB 0.132 32.642 32.500 0.016 0.000 1.079 29 K HN 0.320 nan 8.250 nan 0.000 0.456 30 E N -1.030 119.182 120.200 0.019 0.000 2.671 30 E HA 0.023 4.373 4.350 -0.000 0.000 0.204 30 E C 0.669 177.276 176.600 0.012 0.000 0.940 30 E CA 0.483 56.893 56.400 0.017 0.000 1.328 30 E CB 0.772 30.486 29.700 0.023 0.000 1.214 30 E HN 0.345 nan 8.360 nan 0.000 0.624 31 G N 0.756 109.562 108.800 0.010 0.000 2.238 31 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 31 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 31 G C 0.103 174.997 174.900 -0.010 0.000 0.996 31 G CA 0.152 45.252 45.100 -0.000 0.000 0.632 31 G HN 0.132 nan 8.290 nan 0.000 0.503 32 V N 1.892 121.807 119.914 0.001 0.000 2.385 32 V HA 0.495 4.615 4.120 -0.000 0.000 0.269 32 V C -0.191 175.898 176.094 -0.009 0.000 1.043 32 V CA -0.498 61.788 62.300 -0.024 0.000 0.906 32 V CB 1.048 32.881 31.823 0.018 0.000 0.995 32 V HN 0.403 nan 8.190 nan 0.000 0.467 33 N N 4.475 123.131 118.700 -0.074 0.000 2.476 33 N HA 0.500 5.240 4.740 -0.000 0.000 0.257 33 N C -1.238 174.218 175.510 -0.091 0.000 0.970 33 N CA -0.497 52.536 53.050 -0.028 0.000 0.938 33 N CB 1.156 39.630 38.487 -0.021 0.000 1.144 33 N HN 0.561 nan 8.380 nan 0.000 0.500 34 Y N 0.890 121.192 120.300 0.003 0.000 2.323 34 Y HA 0.271 4.821 4.550 -0.000 0.000 0.331 34 Y C 0.595 176.499 175.900 0.006 0.000 1.092 34 Y CA -0.584 57.519 58.100 0.004 0.000 1.150 34 Y CB 1.316 39.778 38.460 0.003 0.000 1.200 34 Y HN 0.281 nan 8.280 nan 0.000 0.472 35 K N 4.424 124.918 120.400 0.157 0.000 2.267 35 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 35 K C -0.895 175.780 176.600 0.125 0.000 1.078 35 K CA -0.749 55.601 56.287 0.104 0.000 0.903 35 K CB 0.483 33.020 32.500 0.062 0.000 1.111 35 K HN 0.632 nan 8.250 nan 0.000 0.475 36 M N 6.316 125.974 119.600 0.096 0.000 2.108 36 M HA 0.225 4.705 4.480 -0.000 0.000 0.354 36 M C -1.295 175.039 176.300 0.058 0.000 1.229 36 M CA -0.625 54.717 55.300 0.070 0.000 1.081 36 M CB 1.047 33.672 32.600 0.041 0.000 1.606 36 M HN 0.352 nan 8.290 nan 0.000 0.467 37 V N 2.047 121.999 119.914 0.062 0.000 3.007 37 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 37 V C -0.732 175.406 176.094 0.073 0.000 1.120 37 V CA -0.766 61.573 62.300 0.064 0.000 0.980 37 V CB 1.656 33.521 31.823 0.071 0.000 1.033 37 V HN 0.861 nan 8.190 nan 0.000 0.429 38 S N 2.327 118.071 115.700 0.072 0.000 2.480 38 S HA 0.464 4.934 4.470 -0.000 0.000 0.286 38 S C 0.396 175.073 174.600 0.128 0.000 1.180 38 S CA -0.408 57.846 58.200 0.089 0.000 1.075 38 S CB 0.676 63.918 63.200 0.071 0.000 0.996 38 S HN 0.901 nan 8.310 nan 0.000 0.487 39 F N 4.619 124.584 119.950 0.025 0.000 2.171 39 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 39 F C 2.094 177.937 175.800 0.072 0.000 1.090 39 F CA 1.935 59.959 58.000 0.040 0.000 1.293 39 F CB -0.509 38.507 39.000 0.027 0.000 1.013 39 F HN 0.764 nan 8.300 nan 0.000 0.486 40 G N -0.996 107.874 108.800 0.118 0.000 2.408 40 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 40 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 40 G C 1.785 176.700 174.900 0.025 0.000 1.150 40 G CA 0.914 46.050 45.100 0.060 0.000 0.776 40 G HN 0.398 nan 8.290 nan 0.000 0.542 41 S N -0.074 115.656 115.700 0.050 0.000 2.368 41 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 41 S C 2.516 177.148 174.600 0.054 0.000 1.030 41 S CA 1.096 59.352 58.200 0.094 0.000 0.999 41 S CB -0.229 63.022 63.200 0.084 0.000 0.844 41 S HN 0.177 nan 8.310 nan 0.000 0.459 42 V N 2.039 121.921 119.914 -0.054 0.000 2.407 42 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 42 V C 2.220 178.212 176.094 -0.170 0.000 1.055 42 V CA 1.647 63.877 62.300 -0.117 0.000 1.049 42 V CB -0.615 31.110 31.823 -0.163 0.000 0.662 42 V HN 0.477 nan 8.190 nan 0.000 0.455 43 M N -1.288 118.161 119.600 -0.252 0.000 2.117 43 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 43 M C 2.148 178.437 176.300 -0.018 0.000 1.065 43 M CA 2.091 57.276 55.300 -0.192 0.000 1.114 43 M CB -0.450 32.026 32.600 -0.207 0.000 1.361 43 M HN 0.449 nan 8.290 nan 0.000 0.408 44 F N 1.386 121.279 119.950 -0.096 0.000 2.146 44 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 44 F C 2.010 177.782 175.800 -0.046 0.000 1.096 44 F CA 1.735 59.704 58.000 -0.052 0.000 1.275 44 F CB -0.447 38.534 39.000 -0.033 0.000 1.008 44 F HN 0.128 nan 8.300 nan 0.000 0.480 45 E N 0.052 120.106 120.200 -0.244 0.000 2.038 45 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 45 E C 2.362 178.804 176.600 -0.263 0.000 1.000 45 E CA 2.288 58.496 56.400 -0.320 0.000 0.803 45 E CB -0.477 29.140 29.700 -0.137 0.000 0.750 45 E HN 0.448 nan 8.360 nan 0.000 0.448 46 V N -1.113 118.701 119.914 -0.167 0.000 2.515 46 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 46 V C 2.176 178.196 176.094 -0.124 0.000 1.058 46 V CA 1.635 63.861 62.300 -0.124 0.000 1.064 46 V CB -0.751 31.020 31.823 -0.087 0.000 0.675 46 V HN 0.232 nan 8.190 nan 0.000 0.461 47 A N 0.314 123.056 122.820 -0.131 0.000 1.968 47 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 47 A C 2.394 179.894 177.584 -0.139 0.000 1.169 47 A CA 1.843 53.826 52.037 -0.090 0.000 0.638 47 A CB -0.477 18.514 19.000 -0.015 0.000 0.812 47 A HN 0.629 nan 8.150 nan 0.000 0.446 48 K N -0.183 120.043 120.400 -0.289 0.000 2.116 48 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 48 K C 1.991 178.474 176.600 -0.195 0.000 1.052 48 K CA 1.213 57.312 56.287 -0.313 0.000 0.952 48 K CB -0.124 32.000 32.500 -0.627 0.000 0.729 48 K HN 0.573 nan 8.250 nan 0.000 0.446 49 E N 0.869 120.960 120.200 -0.183 0.000 2.110 49 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 49 E C 0.493 177.044 176.600 -0.082 0.000 0.988 49 E CA 1.113 57.442 56.400 -0.119 0.000 0.804 49 E CB 0.206 29.842 29.700 -0.106 0.000 0.745 49 E HN 0.336 nan 8.360 nan 0.000 0.458 50 E N 0.413 120.567 120.200 -0.077 0.000 2.394 50 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 50 E C -0.545 176.029 176.600 -0.044 0.000 1.044 50 E CA -0.197 56.172 56.400 -0.052 0.000 0.939 50 E CB 0.080 29.755 29.700 -0.043 0.000 1.089 50 E HN 0.245 nan 8.360 nan 0.000 0.456 51 N N 0.364 119.034 118.700 -0.051 0.000 2.710 51 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 51 N C 0.321 175.818 175.510 -0.021 0.000 1.059 51 N CA 0.513 53.542 53.050 -0.035 0.000 0.720 51 N CB -1.335 37.136 38.487 -0.026 0.000 0.983 51 N HN 0.324 nan 8.380 nan 0.000 0.544 52 L N -2.223 118.986 121.223 -0.022 0.000 2.375 52 L HA 0.235 4.575 4.340 -0.000 0.000 0.215 52 L C 0.813 177.692 176.870 0.015 0.000 1.108 52 L CA 0.455 55.292 54.840 -0.004 0.000 0.830 52 L CB 0.288 42.344 42.059 -0.005 0.000 0.959 52 L HN 0.117 nan 8.230 nan 0.000 0.457 53 V N -2.221 117.703 119.914 0.016 0.000 3.188 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.305 53 V C 0.224 176.358 176.094 0.066 0.000 1.232 53 V CA -0.061 62.278 62.300 0.065 0.000 1.043 53 V CB 2.403 34.306 31.823 0.132 0.000 1.068 53 V HN -0.045 nan 8.190 nan 0.000 0.439 54 S N 0.791 116.564 115.700 0.121 0.000 2.727 54 S HA 0.343 4.813 4.470 -0.000 0.000 0.249 54 S C -0.130 174.608 174.600 0.230 0.000 1.079 54 S CA 0.297 58.569 58.200 0.119 0.000 0.912 54 S CB 0.183 63.425 63.200 0.070 0.000 0.861 54 S HN 0.858 nan 8.310 nan 0.000 0.484 55 D N 0.029 120.566 120.400 0.229 0.000 2.490 55 D HA 0.466 5.106 4.640 -0.000 0.000 0.232 55 D C 0.457 176.799 176.300 0.069 0.000 1.053 55 D CA -0.681 53.416 54.000 0.161 0.000 0.914 55 D CB 1.125 41.954 40.800 0.050 0.000 1.431 55 D HN -0.060 nan 8.370 nan 0.000 0.483 56 R N 0.581 120.876 120.500 -0.342 0.000 2.237 56 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 56 R C 0.411 176.602 176.300 -0.182 0.000 1.080 56 R CA 0.694 56.478 56.100 -0.527 0.000 0.995 56 R CB -0.016 29.805 30.300 -0.799 0.000 0.875 56 R HN 0.482 nan 8.270 nan 0.000 0.462 57 D N 1.304 121.642 120.400 -0.103 0.000 2.144 57 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 57 D C 1.500 177.793 176.300 -0.013 0.000 0.984 57 D CA 1.285 55.256 54.000 -0.049 0.000 0.834 57 D CB 0.018 40.800 40.800 -0.029 0.000 0.955 57 D HN 0.386 nan 8.370 nan 0.000 0.465 58 Q N -0.399 119.411 119.800 0.016 0.000 2.472 58 Q HA 0.058 4.398 4.340 -0.000 0.000 0.208 58 Q C 1.845 177.874 176.000 0.048 0.000 0.958 58 Q CA 0.161 55.986 55.803 0.037 0.000 0.932 58 Q CB 0.154 28.925 28.738 0.056 0.000 1.007 58 Q HN 0.179 nan 8.270 nan 0.000 0.508 59 M N 0.080 119.708 119.600 0.047 0.000 2.374 59 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 59 M C 1.589 177.915 176.300 0.044 0.000 1.067 59 M CA 1.534 56.871 55.300 0.063 0.000 1.103 59 M CB -0.405 32.228 32.600 0.055 0.000 1.402 59 M HN 0.202 nan 8.290 nan 0.000 0.444 60 R N -0.024 120.491 120.500 0.025 0.000 2.161 60 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 60 R C 1.800 178.114 176.300 0.025 0.000 1.055 60 R CA 0.696 56.810 56.100 0.022 0.000 0.996 60 R CB -0.085 30.220 30.300 0.008 0.000 0.901 60 R HN 0.385 nan 8.270 nan 0.000 0.456 61 K N 0.076 120.491 120.400 0.024 0.000 2.486 61 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 61 K C 0.310 176.925 176.600 0.026 0.000 1.033 61 K CA 0.243 56.543 56.287 0.022 0.000 1.004 61 K CB 0.164 32.676 32.500 0.019 0.000 0.798 61 K HN 0.033 nan 8.250 nan 0.000 0.495 62 M N 2.932 122.553 119.600 0.034 0.000 2.248 62 M HA -0.024 4.456 4.480 -0.000 0.000 0.345 62 M C 0.179 176.497 176.300 0.031 0.000 1.243 62 M CA -0.110 55.210 55.300 0.034 0.000 1.090 62 M CB -0.055 32.572 32.600 0.045 0.000 1.683 62 M HN 0.159 nan 8.290 nan 0.000 0.450 63 D N 4.339 124.752 120.400 0.021 0.000 2.377 63 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 63 D C -2.122 174.190 176.300 0.020 0.000 1.196 63 D CA -1.715 52.296 54.000 0.018 0.000 0.962 63 D CB -0.107 40.697 40.800 0.007 0.000 1.127 63 D HN 0.202 nan 8.370 nan 0.000 0.471 64 P HA -0.189 nan 4.420 nan 0.000 0.216 64 P C 1.186 178.475 177.300 -0.018 0.000 1.153 64 P CA 1.640 64.754 63.100 0.023 0.000 0.858 64 P CB 0.169 31.883 31.700 0.023 0.000 0.789 65 E N -1.036 119.141 120.200 -0.038 0.000 2.051 65 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 65 E C 1.870 178.429 176.600 -0.068 0.000 0.991 65 E CA 1.793 58.148 56.400 -0.074 0.000 0.799 65 E CB -1.145 28.520 29.700 -0.059 0.000 0.748 65 E HN 0.105 nan 8.360 nan 0.000 0.449 66 T N 0.068 114.604 114.554 -0.031 0.000 2.904 66 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 66 T C 1.744 176.445 174.700 0.002 0.000 1.059 66 T CA 1.222 63.311 62.100 -0.017 0.000 1.137 66 T CB -0.171 68.695 68.868 -0.002 0.000 0.879 66 T HN 0.251 nan 8.240 nan 0.000 0.467 67 Q N 0.902 120.717 119.800 0.025 0.000 2.167 67 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 67 Q C 2.279 178.336 176.000 0.095 0.000 0.970 67 Q CA 1.247 57.095 55.803 0.073 0.000 0.855 67 Q CB -0.022 28.779 28.738 0.105 0.000 0.911 67 Q HN 0.420 nan 8.270 nan 0.000 0.438 68 K N 0.317 120.719 120.400 0.003 0.000 2.057 68 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 68 K C 2.232 178.761 176.600 -0.119 0.000 1.050 68 K CA 1.200 57.403 56.287 -0.141 0.000 0.935 68 K CB -0.134 32.035 32.500 -0.552 0.000 0.715 68 K HN 0.089 nan 8.250 nan 0.000 0.439 69 R N 0.850 121.292 120.500 -0.097 0.000 2.073 69 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 69 R C 2.223 178.525 176.300 0.004 0.000 1.134 69 R CA 1.796 57.861 56.100 -0.057 0.000 0.952 69 R CB -0.348 29.921 30.300 -0.052 0.000 0.850 69 R HN 0.251 nan 8.270 nan 0.000 0.433 70 I N 0.963 121.546 120.570 0.021 0.000 2.264 70 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 70 I C 2.468 178.620 176.117 0.059 0.000 1.111 70 I CA 1.463 62.779 61.300 0.026 0.000 1.382 70 I CB -0.319 37.697 38.000 0.026 0.000 1.060 70 I HN 0.375 nan 8.210 nan 0.000 0.418 71 Q N 0.708 120.604 119.800 0.160 0.000 2.084 71 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 71 Q C 2.222 178.416 176.000 0.324 0.000 0.978 71 Q CA 1.355 57.348 55.803 0.317 0.000 0.844 71 Q CB -0.099 28.968 28.738 0.548 0.000 0.898 71 Q HN 0.492 nan 8.270 nan 0.000 0.426 72 K N 0.318 120.867 120.400 0.249 0.000 2.057 72 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 72 K C 2.092 178.768 176.600 0.126 0.000 1.049 72 K CA 1.267 57.673 56.287 0.199 0.000 0.931 72 K CB -0.113 32.453 32.500 0.110 0.000 0.714 72 K HN 0.209 nan 8.250 nan 0.000 0.440 73 M N 0.493 120.136 119.600 0.072 0.000 2.108 73 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 73 M C 2.436 178.752 176.300 0.025 0.000 1.066 73 M CA 1.721 57.040 55.300 0.031 0.000 1.107 73 M CB -0.375 32.224 32.600 -0.001 0.000 1.356 73 M HN 0.214 nan 8.290 nan 0.000 0.406 74 A N 0.354 123.176 122.820 0.005 0.000 1.902 74 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 74 A C 2.346 179.994 177.584 0.107 0.000 1.181 74 A CA 1.908 53.909 52.037 -0.060 0.000 0.623 74 A CB -1.539 17.222 19.000 -0.399 0.000 0.818 74 A HN 0.556 nan 8.150 nan 0.000 0.443 75 G N -0.578 108.360 108.800 0.230 0.000 2.418 75 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 75 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 75 G C 1.761 176.737 174.900 0.127 0.000 1.158 75 G CA 0.846 46.087 45.100 0.234 0.000 0.771 75 G HN 0.572 nan 8.290 nan 0.000 0.545 76 R N 0.112 120.669 120.500 0.095 0.000 2.096 76 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 76 R C 2.507 178.834 176.300 0.045 0.000 1.127 76 R CA 1.287 57.423 56.100 0.060 0.000 0.968 76 R CB -0.222 30.105 30.300 0.046 0.000 0.861 76 R HN 0.301 nan 8.270 nan 0.000 0.440 77 K N 1.126 121.550 120.400 0.040 0.000 2.057 77 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 77 K C 1.984 178.606 176.600 0.037 0.000 1.050 77 K CA 1.222 57.524 56.287 0.024 0.000 0.935 77 K CB 0.008 32.510 32.500 0.003 0.000 0.715 77 K HN 0.097 nan 8.250 nan 0.000 0.439 78 I N 0.896 121.504 120.570 0.063 0.000 2.315 78 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 78 I C 2.333 178.484 176.117 0.057 0.000 1.117 78 I CA 0.991 62.336 61.300 0.074 0.000 1.404 78 I CB -0.257 37.819 38.000 0.126 0.000 1.071 78 I HN 0.208 nan 8.210 nan 0.000 0.419 79 A N 0.107 122.959 122.820 0.054 0.000 2.067 79 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 79 A C 2.161 179.761 177.584 0.026 0.000 1.158 79 A CA 1.532 53.592 52.037 0.038 0.000 0.661 79 A CB -0.346 18.676 19.000 0.037 0.000 0.801 79 A HN 0.334 nan 8.150 nan 0.000 0.452 80 E N -0.123 120.093 120.200 0.026 0.000 2.046 80 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 80 E C 1.977 178.585 176.600 0.013 0.000 0.982 80 E CA 1.342 57.752 56.400 0.016 0.000 0.800 80 E CB -0.347 29.361 29.700 0.013 0.000 0.756 80 E HN 0.624 nan 8.360 nan 0.000 0.449 81 M N -0.299 119.312 119.600 0.019 0.000 2.159 81 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 81 M C 2.231 178.538 176.300 0.011 0.000 1.063 81 M CA 1.452 56.762 55.300 0.017 0.000 1.110 81 M CB -0.265 32.351 32.600 0.027 0.000 1.374 81 M HN 0.179 nan 8.290 nan 0.000 0.411 82 A N 0.770 123.598 122.820 0.015 0.000 1.986 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 82 A C 2.077 179.657 177.584 -0.007 0.000 1.171 82 A CA 1.801 53.842 52.037 0.005 0.000 0.640 82 A CB -0.592 18.415 19.000 0.012 0.000 0.811 82 A HN 0.477 nan 8.150 nan 0.000 0.451 83 K N -0.693 119.705 120.400 -0.003 0.000 2.209 83 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 83 K C 1.706 178.298 176.600 -0.013 0.000 1.048 83 K CA 1.640 57.922 56.287 -0.007 0.000 0.940 83 K CB -0.087 32.411 32.500 -0.003 0.000 0.729 83 K HN 0.621 nan 8.250 nan 0.000 0.451 84 E N -0.242 119.950 120.200 -0.013 0.000 2.340 84 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 84 E C -0.021 176.561 176.600 -0.030 0.000 0.996 84 E CA 0.191 56.580 56.400 -0.017 0.000 0.869 84 E CB 0.711 30.405 29.700 -0.010 0.000 0.835 84 E HN 0.217 nan 8.360 nan 0.000 0.493 85 S N -1.322 114.354 115.700 -0.040 0.000 2.656 85 S HA 0.330 4.800 4.470 -0.000 0.000 0.265 85 S C -3.088 171.452 174.600 -0.100 0.000 1.110 85 S CA -1.540 56.615 58.200 -0.074 0.000 0.821 85 S CB 0.917 64.076 63.200 -0.068 0.000 1.099 85 S HN -0.283 nan 8.310 nan 0.000 0.471 86 P HA 0.430 nan 4.420 nan 0.000 0.271 86 P C -1.101 176.137 177.300 -0.103 0.000 1.216 86 P CA -0.300 62.629 63.100 -0.284 0.000 0.776 86 P CB 0.587 31.805 31.700 -0.804 0.000 0.881 87 V N 2.611 122.567 119.914 0.071 0.000 2.604 87 V HA 0.670 4.790 4.120 -0.000 0.000 0.305 87 V C 0.031 176.282 176.094 0.262 0.000 1.043 87 V CA -0.822 61.578 62.300 0.166 0.000 0.888 87 V CB 1.765 33.643 31.823 0.092 0.000 0.995 87 V HN 0.572 nan 8.190 nan 0.000 0.429 88 A N 4.377 127.339 122.820 0.237 0.000 2.277 88 A HA 0.737 5.057 4.320 -0.000 0.000 0.318 88 A C -0.624 176.996 177.584 0.060 0.000 1.339 88 A CA -0.455 51.642 52.037 0.100 0.000 0.875 88 A CB 0.871 19.855 19.000 -0.027 0.000 1.158 88 A HN 0.677 nan 8.150 nan 0.000 0.514 89 V N 3.821 123.762 119.914 0.044 0.000 2.368 89 V HA 0.139 4.259 4.120 -0.000 0.000 0.266 89 V C 0.206 176.307 176.094 0.013 0.000 1.045 89 V CA -0.516 61.817 62.300 0.055 0.000 0.899 89 V CB 1.118 32.976 31.823 0.058 0.000 1.006 89 V HN 0.887 nan 8.190 nan 0.000 0.470 90 D N 3.747 124.159 120.400 0.020 0.000 2.317 90 D HA 0.384 5.024 4.640 -0.000 0.000 0.252 90 D C -0.104 176.173 176.300 -0.039 0.000 1.174 90 D CA 0.428 54.410 54.000 -0.031 0.000 0.866 90 D CB 1.494 42.278 40.800 -0.026 0.000 1.127 90 D HN 0.662 nan 8.370 nan 0.000 0.467 91 T N 2.528 117.004 114.554 -0.130 0.000 2.661 91 T HA 0.223 4.573 4.350 -0.000 0.000 0.305 91 T C -1.525 172.986 174.700 -0.316 0.000 1.441 91 T CA -0.597 61.403 62.100 -0.167 0.000 0.999 91 T CB 1.047 69.883 68.868 -0.053 0.000 1.650 91 T HN 0.400 nan 8.240 nan 0.000 0.489 92 H N 1.179 120.293 119.070 0.073 0.000 2.466 92 H HA 0.435 4.991 4.556 -0.000 0.000 0.338 92 H C 1.015 176.406 175.328 0.105 0.000 1.091 92 H CA -0.389 55.710 56.048 0.084 0.000 1.207 92 H CB 2.076 31.912 29.762 0.124 0.000 1.466 92 H HN 0.573 nan 8.280 nan 0.000 0.493 93 S N 2.399 118.217 115.700 0.196 0.000 2.359 93 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 93 S C 0.907 175.631 174.600 0.208 0.000 1.035 93 S CA 1.852 60.167 58.200 0.190 0.000 1.018 93 S CB 0.125 63.342 63.200 0.028 0.000 0.876 93 S HN 0.887 nan 8.310 nan 0.000 0.448 94 T N -1.750 112.951 114.554 0.244 0.000 2.883 94 T HA 0.672 5.022 4.350 -0.000 0.000 0.301 94 T C -1.177 173.754 174.700 0.384 0.000 1.158 94 T CA -0.845 61.425 62.100 0.282 0.000 1.007 94 T CB 1.767 70.797 68.868 0.269 0.000 1.186 94 T HN -0.094 nan 8.240 nan 0.000 0.499 95 V N 2.029 122.089 119.914 0.242 0.000 2.448 95 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 95 V C 0.487 176.579 176.094 -0.004 0.000 1.025 95 V CA -0.781 61.584 62.300 0.110 0.000 0.859 95 V CB 1.747 33.577 31.823 0.012 0.000 0.988 95 V HN 1.098 nan 8.190 nan 0.000 0.431 96 S N 4.166 119.758 115.700 -0.180 0.000 2.423 96 S HA 0.334 4.803 4.470 -0.000 0.000 0.302 96 S C 0.328 174.782 174.600 -0.243 0.000 1.143 96 S CA -0.243 57.734 58.200 -0.372 0.000 1.080 96 S CB -0.232 62.678 63.200 -0.485 0.000 1.081 96 S HN 1.017 nan 8.310 nan 0.000 0.522 97 T N 3.120 117.530 114.554 -0.239 0.000 2.949 97 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 97 T C -2.051 172.542 174.700 -0.178 0.000 1.034 97 T CA -1.921 60.085 62.100 -0.156 0.000 1.018 97 T CB 1.041 69.854 68.868 -0.092 0.000 1.135 97 T HN 0.195 nan 8.240 nan 0.000 0.532 98 P HA 0.004 nan 4.420 nan 0.000 0.219 98 P C 1.091 178.324 177.300 -0.112 0.000 1.146 98 P CA 0.801 63.835 63.100 -0.110 0.000 0.808 98 P CB 0.130 31.787 31.700 -0.071 0.000 0.779 99 K N -1.000 119.339 120.400 -0.102 0.000 2.404 99 K HA 0.324 4.644 4.320 -0.000 0.000 0.194 99 K C 1.185 177.717 176.600 -0.113 0.000 1.023 99 K CA 0.567 56.805 56.287 -0.082 0.000 1.094 99 K CB 0.169 32.643 32.500 -0.044 0.000 0.841 99 K HN 0.221 nan 8.250 nan 0.000 0.523 100 G N 0.531 109.207 108.800 -0.206 0.000 2.331 100 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.479 100 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.479 100 G C -1.612 173.071 174.900 -0.361 0.000 1.262 100 G CA -1.072 43.841 45.100 -0.312 0.000 1.029 100 G HN 0.023 nan 8.290 nan 0.000 0.487 101 Y N -0.326 119.943 120.300 -0.052 0.000 2.393 101 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 101 Y C 0.799 176.697 175.900 -0.005 0.000 1.029 101 Y CA -0.302 57.769 58.100 -0.048 0.000 1.239 101 Y CB 1.368 39.812 38.460 -0.026 0.000 1.170 101 Y HN 0.587 nan 8.280 nan 0.000 0.515 102 L N 7.552 128.857 121.223 0.136 0.000 2.272 102 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 102 L C -2.742 174.211 176.870 0.138 0.000 1.032 102 L CA -2.593 52.314 54.840 0.112 0.000 0.810 102 L CB 1.049 43.156 42.059 0.081 0.000 1.205 102 L HN 0.308 nan 8.230 nan 0.000 0.422 103 P HA 0.170 nan 4.420 nan 0.000 0.267 103 P C 0.507 177.876 177.300 0.116 0.000 1.209 103 P CA 0.105 63.277 63.100 0.121 0.000 0.763 103 P CB 0.929 32.665 31.700 0.061 0.000 0.816 104 G N 3.269 112.166 108.800 0.161 0.000 2.430 104 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 104 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 104 G C 0.246 175.085 174.900 -0.102 0.000 1.146 104 G CA 0.221 45.383 45.100 0.102 0.000 0.793 104 G HN 0.442 nan 8.290 nan 0.000 0.537 105 L N 1.658 122.758 121.223 -0.205 0.000 2.457 105 L HA 0.318 4.658 4.340 -0.000 0.000 0.252 105 L C -2.533 174.046 176.870 -0.485 0.000 1.132 105 L CA -1.784 52.739 54.840 -0.529 0.000 0.938 105 L CB 2.008 43.522 42.059 -0.908 0.000 1.246 105 L HN -0.091 nan 8.230 nan 0.000 0.476 106 P HA 0.024 nan 4.420 nan 0.000 0.272 106 P C 0.991 177.870 177.300 -0.703 0.000 1.248 106 P CA -0.041 62.601 63.100 -0.763 0.000 0.799 106 P CB 0.667 31.414 31.700 -1.590 0.000 0.997 107 S N -0.338 115.030 115.700 -0.553 0.000 2.383 107 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 107 S C 1.642 176.164 174.600 -0.130 0.000 1.030 107 S CA 1.394 59.447 58.200 -0.244 0.000 1.002 107 S CB -1.692 61.461 63.200 -0.080 0.000 0.829 107 S HN 0.689 nan 8.310 nan 0.000 0.467 108 W N 1.560 122.867 121.300 0.011 0.000 2.465 108 W HA 0.237 4.897 4.660 -0.000 0.000 0.268 108 W C 1.567 178.094 176.519 0.012 0.000 1.242 108 W CA 0.366 57.721 57.345 0.017 0.000 1.248 108 W CB -0.864 28.614 29.460 0.031 0.000 1.118 108 W HN 0.108 nan 8.180 nan 0.000 0.587 109 V N 1.628 121.513 119.914 -0.047 0.000 2.599 109 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 109 V C 2.463 178.499 176.094 -0.096 0.000 1.046 109 V CA 1.215 63.517 62.300 0.003 0.000 1.065 109 V CB -0.707 31.043 31.823 -0.121 0.000 0.703 109 V HN 0.228 nan 8.190 nan 0.000 0.464 110 L N 0.385 121.489 121.223 -0.198 0.000 2.079 110 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 110 L C 2.216 179.042 176.870 -0.075 0.000 1.081 110 L CA 2.067 56.795 54.840 -0.187 0.000 0.752 110 L CB -0.791 41.144 42.059 -0.207 0.000 0.896 110 L HN 0.464 nan 8.230 nan 0.000 0.433 111 N N -0.828 117.861 118.700 -0.019 0.000 2.223 111 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 111 N C 1.676 177.203 175.510 0.029 0.000 1.016 111 N CA 0.763 53.825 53.050 0.020 0.000 0.863 111 N CB 0.118 38.640 38.487 0.058 0.000 0.983 111 N HN 0.331 nan 8.380 nan 0.000 0.429 112 E N 0.899 121.126 120.200 0.044 0.000 2.076 112 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 112 E C 2.117 178.737 176.600 0.034 0.000 0.979 112 E CA 0.486 56.919 56.400 0.055 0.000 0.807 112 E CB -0.137 29.619 29.700 0.094 0.000 0.761 112 E HN 0.408 nan 8.360 nan 0.000 0.454 113 L N 0.896 122.124 121.223 0.008 0.000 2.109 113 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 113 L C 0.150 177.010 176.870 -0.016 0.000 1.086 113 L CA 0.314 55.150 54.840 -0.008 0.000 0.760 113 L CB -0.401 41.619 42.059 -0.064 0.000 0.910 113 L HN 0.075 nan 8.230 nan 0.000 0.437 114 N N -0.396 118.288 118.700 -0.026 0.000 2.686 114 N HA -0.122 4.618 4.740 -0.000 0.000 0.261 114 N C -2.202 173.296 175.510 -0.019 0.000 1.001 114 N CA 0.463 53.501 53.050 -0.019 0.000 0.764 114 N CB -1.305 37.181 38.487 -0.003 0.000 0.898 114 N HN 0.326 nan 8.380 nan 0.000 0.544 115 P HA 0.114 nan 4.420 nan 0.000 0.272 115 P C 0.155 177.450 177.300 -0.008 0.000 1.223 115 P CA 0.094 63.179 63.100 -0.025 0.000 0.784 115 P CB 1.020 32.687 31.700 -0.057 0.000 0.923 116 D N 0.204 120.609 120.400 0.007 0.000 2.423 116 D HA 0.156 4.796 4.640 -0.000 0.000 0.208 116 D C 0.210 176.519 176.300 0.015 0.000 1.068 116 D CA 0.578 54.586 54.000 0.013 0.000 0.860 116 D CB 0.594 41.407 40.800 0.022 0.000 0.992 116 D HN 0.158 nan 8.370 nan 0.000 0.504 117 L N 1.145 122.377 121.223 0.015 0.000 2.526 117 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 117 L C -2.095 174.777 176.870 0.002 0.000 0.943 117 L CA -0.598 54.248 54.840 0.010 0.000 0.859 117 L CB 2.442 44.511 42.059 0.017 0.000 1.313 117 L HN -0.274 nan 8.230 nan 0.000 0.406 118 I N 6.086 126.658 120.570 0.004 0.000 2.382 118 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 118 I C -0.251 175.860 176.117 -0.010 0.000 1.002 118 I CA -0.348 60.958 61.300 0.011 0.000 1.135 118 I CB 1.442 39.475 38.000 0.056 0.000 1.288 118 I HN 0.552 nan 8.210 nan 0.000 0.448 119 I N 6.199 126.753 120.570 -0.025 0.000 2.359 119 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 119 I C -0.278 175.814 176.117 -0.042 0.000 0.987 119 I CA -0.801 60.475 61.300 -0.040 0.000 1.225 119 I CB 2.082 40.048 38.000 -0.057 0.000 1.366 119 I HN 0.158 nan 8.210 nan 0.000 0.466 120 V N 7.368 127.253 119.914 -0.048 0.000 2.326 120 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 120 V C -0.046 176.014 176.094 -0.057 0.000 1.015 120 V CA -0.651 61.615 62.300 -0.057 0.000 0.823 120 V CB 1.658 33.439 31.823 -0.070 0.000 1.009 120 V HN 0.377 nan 8.190 nan 0.000 0.436 121 V N 5.500 125.381 119.914 -0.055 0.000 2.439 121 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 121 V C 0.096 176.161 176.094 -0.049 0.000 1.039 121 V CA -0.318 61.953 62.300 -0.049 0.000 0.913 121 V CB 1.349 33.145 31.823 -0.045 0.000 0.983 121 V HN 0.970 nan 8.190 nan 0.000 0.460 122 E N 2.014 122.188 120.200 -0.043 0.000 2.445 122 E HA 0.816 5.166 4.350 -0.000 0.000 0.273 122 E C -0.780 175.803 176.600 -0.028 0.000 0.961 122 E CA -0.787 55.589 56.400 -0.040 0.000 0.807 122 E CB 2.590 32.263 29.700 -0.046 0.000 1.362 122 E HN 0.635 nan 8.360 nan 0.000 0.453 123 T N -0.384 114.157 114.554 -0.021 0.000 2.677 123 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 123 T C -1.287 173.410 174.700 -0.006 0.000 1.569 123 T CA -0.345 61.748 62.100 -0.012 0.000 0.984 123 T CB 0.986 69.849 68.868 -0.009 0.000 1.629 123 T HN 0.651 nan 8.240 nan 0.000 0.494 124 T N -0.002 114.552 114.554 -0.001 0.000 2.860 124 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 124 T C 1.766 176.473 174.700 0.012 0.000 1.045 124 T CA 0.329 62.433 62.100 0.006 0.000 1.071 124 T CB 0.525 69.397 68.868 0.007 0.000 0.985 124 T HN 0.934 nan 8.240 nan 0.000 0.537 125 G N 0.905 109.717 108.800 0.020 0.000 2.442 125 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 125 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 125 G C 1.188 176.101 174.900 0.022 0.000 1.141 125 G CA 0.660 45.776 45.100 0.027 0.000 0.763 125 G HN 0.816 nan 8.290 nan 0.000 0.554 126 D N 0.816 121.227 120.400 0.017 0.000 2.092 126 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 126 D C 2.404 178.711 176.300 0.013 0.000 0.994 126 D CA 1.147 55.155 54.000 0.014 0.000 0.828 126 D CB -0.287 40.520 40.800 0.011 0.000 0.963 126 D HN 0.457 nan 8.370 nan 0.000 0.450 127 E N 0.137 120.344 120.200 0.011 0.000 2.110 127 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 127 E C 2.409 179.016 176.600 0.012 0.000 0.988 127 E CA 0.365 56.770 56.400 0.009 0.000 0.804 127 E CB -0.020 29.683 29.700 0.005 0.000 0.745 127 E HN 0.329 nan 8.360 nan 0.000 0.458 128 I N 0.633 121.211 120.570 0.015 0.000 2.252 128 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 128 I C 2.395 178.526 176.117 0.023 0.000 1.102 128 I CA 0.530 61.841 61.300 0.019 0.000 1.385 128 I CB -0.057 37.957 38.000 0.023 0.000 1.064 128 I HN 0.115 nan 8.210 nan 0.000 0.414 129 L N -0.006 121.231 121.223 0.023 0.000 2.093 129 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 129 L C 2.370 179.251 176.870 0.018 0.000 1.085 129 L CA 1.648 56.502 54.840 0.023 0.000 0.755 129 L CB -0.448 41.624 42.059 0.022 0.000 0.904 129 L HN 0.173 nan 8.230 nan 0.000 0.435 130 M N -0.439 119.170 119.600 0.015 0.000 2.065 130 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 130 M C 2.383 178.690 176.300 0.012 0.000 1.069 130 M CA 1.845 57.152 55.300 0.012 0.000 1.110 130 M CB -0.311 32.294 32.600 0.010 0.000 1.328 130 M HN 0.117 nan 8.290 nan 0.000 0.405 131 R N -0.809 119.698 120.500 0.013 0.000 2.091 131 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 131 R C 2.306 178.615 176.300 0.015 0.000 1.136 131 R CA 1.927 58.035 56.100 0.013 0.000 0.959 131 R CB -0.485 29.823 30.300 0.013 0.000 0.856 131 R HN 0.443 nan 8.270 nan 0.000 0.437 132 R N 0.111 120.622 120.500 0.018 0.000 2.092 132 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 132 R C 2.314 178.623 176.300 0.015 0.000 1.119 132 R CA 1.378 57.489 56.100 0.019 0.000 0.970 132 R CB -0.171 30.144 30.300 0.024 0.000 0.864 132 R HN 0.251 nan 8.270 nan 0.000 0.440 133 M N 0.310 119.918 119.600 0.013 0.000 2.175 133 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 133 M C 1.765 178.071 176.300 0.009 0.000 1.063 133 M CA 1.491 56.797 55.300 0.011 0.000 1.119 133 M CB -0.098 32.508 32.600 0.010 0.000 1.377 133 M HN 0.063 nan 8.290 nan 0.000 0.415 134 S N -0.600 115.105 115.700 0.009 0.000 2.763 134 S HA 0.085 4.555 4.470 -0.000 0.000 0.237 134 S C -0.082 174.523 174.600 0.008 0.000 0.966 134 S CA -0.481 57.724 58.200 0.008 0.000 1.017 134 S CB -0.439 62.765 63.200 0.007 0.000 0.780 134 S HN 0.253 nan 8.310 nan 0.000 0.476 135 D N 1.155 121.561 120.400 0.009 0.000 2.375 135 D HA 0.184 4.824 4.640 -0.000 0.000 0.247 135 D C 0.606 176.911 176.300 0.008 0.000 1.061 135 D CA -0.362 53.644 54.000 0.010 0.000 0.834 135 D CB 1.930 42.738 40.800 0.013 0.000 1.247 135 D HN 0.297 nan 8.370 nan 0.000 0.489 136 E N 1.586 121.791 120.200 0.007 0.000 2.160 136 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 136 E C 1.382 177.985 176.600 0.005 0.000 0.991 136 E CA 1.695 58.098 56.400 0.006 0.000 0.810 136 E CB 0.360 30.063 29.700 0.005 0.000 0.742 136 E HN 0.628 nan 8.360 nan 0.000 0.466 137 T N -1.643 112.916 114.554 0.007 0.000 2.851 137 T HA -0.064 4.286 4.350 -0.000 0.000 0.262 137 T C 1.468 176.172 174.700 0.006 0.000 1.043 137 T CA 0.310 62.414 62.100 0.006 0.000 1.140 137 T CB -0.082 68.790 68.868 0.008 0.000 0.872 137 T HN -0.067 nan 8.240 nan 0.000 0.446 138 R N 0.864 121.369 120.500 0.009 0.000 2.346 138 R HA 0.511 4.851 4.340 -0.000 0.000 0.309 138 R C -0.792 175.514 176.300 0.009 0.000 1.119 138 R CA -0.226 55.880 56.100 0.010 0.000 1.112 138 R CB 0.607 30.916 30.300 0.015 0.000 1.132 138 R HN 0.243 nan 8.270 nan 0.000 0.538 139 V N 3.910 123.828 119.914 0.006 0.000 3.329 139 V HA 0.260 4.380 4.120 -0.000 0.000 0.317 139 V C 0.297 176.392 176.094 0.003 0.000 1.495 139 V CA -0.269 62.034 62.300 0.005 0.000 1.105 139 V CB 0.485 32.311 31.823 0.004 0.000 0.985 139 V HN 0.641 nan 8.190 nan 0.000 0.475 140 R N 1.373 121.874 120.500 0.002 0.000 2.583 140 R HA 0.221 4.561 4.340 -0.000 0.000 0.282 140 R C 0.096 176.394 176.300 -0.003 0.000 1.288 140 R CA 0.150 56.250 56.100 -0.001 0.000 1.415 140 R CB 0.419 30.718 30.300 -0.003 0.000 1.331 140 R HN 0.473 nan 8.270 nan 0.000 0.719 141 D N -0.036 120.363 120.400 -0.000 0.000 2.449 141 D HA -0.009 4.631 4.640 -0.000 0.000 0.210 141 D C 0.939 177.236 176.300 -0.004 0.000 1.094 141 D CA -0.310 53.688 54.000 -0.003 0.000 0.846 141 D CB 0.439 41.241 40.800 0.004 0.000 1.003 141 D HN 0.130 nan 8.370 nan 0.000 0.504 142 L N 1.124 122.347 121.223 -0.001 0.000 4.429 142 L HA -0.184 4.156 4.340 -0.000 0.000 0.422 142 L C -1.060 175.811 176.870 0.002 0.000 1.149 142 L CA 0.643 55.482 54.840 -0.002 0.000 0.972 142 L CB -1.284 40.770 42.059 -0.009 0.000 2.059 142 L HN 0.009 nan 8.230 nan 0.000 0.870 143 D N -0.276 120.130 120.400 0.010 0.000 2.329 143 D HA 0.666 5.306 4.640 -0.000 0.000 0.246 143 D C 0.893 177.206 176.300 0.022 0.000 1.111 143 D CA 0.721 54.733 54.000 0.020 0.000 0.941 143 D CB 0.997 41.819 40.800 0.036 0.000 1.169 143 D HN 0.411 nan 8.370 nan 0.000 0.441 144 T N -3.287 111.283 114.554 0.028 0.000 2.888 144 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 144 T C 1.038 175.759 174.700 0.035 0.000 1.063 144 T CA -0.453 61.663 62.100 0.025 0.000 1.010 144 T CB 1.455 70.334 68.868 0.019 0.000 1.214 144 T HN 0.154 nan 8.240 nan 0.000 0.533 145 A N 0.841 123.678 122.820 0.029 0.000 1.933 145 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 145 A C 2.515 180.124 177.584 0.040 0.000 1.175 145 A CA 2.165 54.222 52.037 0.033 0.000 0.628 145 A CB -1.520 17.494 19.000 0.025 0.000 0.814 145 A HN 0.776 nan 8.150 nan 0.000 0.444 146 S N -0.472 115.248 115.700 0.034 0.000 2.356 146 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 146 S C 2.292 176.924 174.600 0.052 0.000 1.032 146 S CA 2.080 60.302 58.200 0.036 0.000 1.005 146 S CB -0.610 62.603 63.200 0.022 0.000 0.867 146 S HN 0.912 nan 8.310 nan 0.000 0.449 147 T N 0.457 115.046 114.554 0.057 0.000 2.915 147 T HA 0.092 4.442 4.350 -0.000 0.000 0.269 147 T C 1.676 176.459 174.700 0.139 0.000 1.071 147 T CA 0.825 62.977 62.100 0.086 0.000 1.132 147 T CB -0.539 68.366 68.868 0.061 0.000 0.878 147 T HN 0.357 nan 8.240 nan 0.000 0.479 148 I N 0.851 121.492 120.570 0.118 0.000 2.439 148 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 148 I C 2.863 179.056 176.117 0.127 0.000 1.139 148 I CA 0.954 62.340 61.300 0.144 0.000 1.438 148 I CB -0.268 37.788 38.000 0.094 0.000 1.085 148 I HN 0.200 nan 8.210 nan 0.000 0.427 149 E N 0.609 120.866 120.200 0.096 0.000 2.106 149 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 149 E C 2.023 178.698 176.600 0.124 0.000 0.984 149 E CA 1.046 57.499 56.400 0.090 0.000 0.806 149 E CB -0.233 29.511 29.700 0.073 0.000 0.750 149 E HN 0.569 nan 8.360 nan 0.000 0.458 150 Q N 0.145 120.015 119.800 0.116 0.000 2.124 150 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 150 Q C 2.138 178.197 176.000 0.099 0.000 0.977 150 Q CA 1.332 57.188 55.803 0.089 0.000 0.850 150 Q CB -0.133 28.655 28.738 0.083 0.000 0.901 150 Q HN 0.482 nan 8.270 nan 0.000 0.429 151 H N -0.400 118.694 119.070 0.040 0.000 2.357 151 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 151 H C 1.993 177.276 175.328 -0.075 0.000 1.082 151 H CA 1.289 57.314 56.048 -0.039 0.000 1.342 151 H CB 0.325 30.183 29.762 0.161 0.000 1.389 151 H HN 0.354 nan 8.280 nan 0.000 0.511 152 Q N -0.456 119.369 119.800 0.043 0.000 2.226 152 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 152 Q C 1.999 177.996 176.000 -0.005 0.000 0.975 152 Q CA 1.140 56.916 55.803 -0.045 0.000 0.866 152 Q CB -0.045 28.677 28.738 -0.027 0.000 0.915 152 Q HN 0.439 nan 8.270 nan 0.000 0.440 153 F N 0.914 120.802 119.950 -0.102 0.000 2.113 153 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 153 F C 2.001 177.704 175.800 -0.162 0.000 1.103 153 F CA 1.169 59.103 58.000 -0.111 0.000 1.248 153 F CB -0.040 38.908 39.000 -0.085 0.000 0.999 153 F HN 0.006 nan 8.300 nan 0.000 0.475 154 M N 0.289 119.965 119.600 0.126 0.000 2.229 154 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 154 M C 1.819 178.040 176.300 -0.132 0.000 1.063 154 M CA 1.371 56.621 55.300 -0.082 0.000 1.114 154 M CB -1.866 30.401 32.600 -0.555 0.000 1.387 154 M HN 0.304 nan 8.290 nan 0.000 0.420 155 N N -0.153 118.478 118.700 -0.116 0.000 2.166 155 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 155 N C 1.814 177.216 175.510 -0.180 0.000 1.019 155 N CA 0.804 53.777 53.050 -0.129 0.000 0.856 155 N CB 0.004 38.405 38.487 -0.143 0.000 0.993 155 N HN 0.363 nan 8.380 nan 0.000 0.426 156 R N 0.283 120.667 120.500 -0.192 0.000 2.075 156 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 156 R C 2.265 178.415 176.300 -0.250 0.000 1.126 156 R CA 1.024 56.986 56.100 -0.230 0.000 0.963 156 R CB -0.325 29.800 30.300 -0.292 0.000 0.858 156 R HN 0.354 nan 8.270 nan 0.000 0.435 157 C N -0.027 119.128 119.300 -0.242 0.000 2.446 157 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 157 C C 2.906 177.742 174.990 -0.256 0.000 1.275 157 C CA 0.699 59.594 59.018 -0.204 0.000 1.727 157 C CB -0.932 26.744 27.740 -0.106 0.000 2.010 157 C HN 0.574 nan 8.230 nan 0.000 0.486 158 A N 0.674 123.301 122.820 -0.322 0.000 1.902 158 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 158 A C 2.359 179.354 177.584 -0.981 0.000 1.181 158 A CA 2.074 53.763 52.037 -0.579 0.000 0.623 158 A CB -0.862 17.842 19.000 -0.494 0.000 0.818 158 A HN 0.570 nan 8.150 nan 0.000 0.443 159 A N -1.196 121.259 122.820 -0.608 0.000 1.898 159 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 159 A C 2.156 179.594 177.584 -0.242 0.000 1.181 159 A CA 2.158 53.951 52.037 -0.406 0.000 0.620 159 A CB -0.466 18.423 19.000 -0.186 0.000 0.819 159 A HN 0.489 nan 8.150 nan 0.000 0.442 160 M N -0.001 119.469 119.600 -0.217 0.000 2.175 160 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 160 M C 2.121 178.358 176.300 -0.105 0.000 1.063 160 M CA 1.798 57.018 55.300 -0.133 0.000 1.119 160 M CB -0.593 31.928 32.600 -0.132 0.000 1.377 160 M HN 0.292 nan 8.290 nan 0.000 0.415 161 S N -0.808 114.793 115.700 -0.165 0.000 2.402 161 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 161 S C 1.624 176.249 174.600 0.043 0.000 1.021 161 S CA 0.856 59.004 58.200 -0.087 0.000 0.974 161 S CB -0.450 62.675 63.200 -0.125 0.000 0.800 161 S HN 0.488 nan 8.310 nan 0.000 0.484 162 Y N 1.614 121.873 120.300 -0.068 0.000 2.181 162 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 162 Y C 2.696 178.560 175.900 -0.059 0.000 1.146 162 Y CA 0.403 58.459 58.100 -0.074 0.000 1.164 162 Y CB -1.395 37.014 38.460 -0.085 0.000 0.982 162 Y HN 0.311 nan 8.280 nan 0.000 0.515 163 G N -0.851 108.016 108.800 0.111 0.000 2.403 163 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 163 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 163 G C 1.865 176.780 174.900 0.025 0.000 1.154 163 G CA 0.999 46.127 45.100 0.046 0.000 0.784 163 G HN 0.281 nan 8.290 nan 0.000 0.538 164 V N 0.918 120.843 119.914 0.018 0.000 2.407 164 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 164 V C 2.770 178.874 176.094 0.016 0.000 1.055 164 V CA 1.292 63.597 62.300 0.008 0.000 1.049 164 V CB -0.276 31.546 31.823 -0.003 0.000 0.662 164 V HN 0.334 nan 8.190 nan 0.000 0.455 165 L N 0.142 121.383 121.223 0.030 0.000 2.418 165 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 165 L C 2.315 179.193 176.870 0.013 0.000 1.125 165 L CA 1.593 56.447 54.840 0.024 0.000 0.835 165 L CB -0.469 41.609 42.059 0.032 0.000 0.953 165 L HN 0.586 nan 8.230 nan 0.000 0.454 166 T N -5.810 108.752 114.554 0.014 0.000 2.955 166 T HA 0.280 4.630 4.350 -0.000 0.000 0.251 166 T C 1.438 176.141 174.700 0.004 0.000 1.002 166 T CA 0.551 62.651 62.100 0.001 0.000 0.970 166 T CB 1.008 69.869 68.868 -0.011 0.000 1.091 166 T HN 0.281 nan 8.240 nan 0.000 0.495 167 G N 1.622 110.427 108.800 0.008 0.000 2.175 167 G HA2 0.011 3.971 3.960 -0.000 0.000 0.244 167 G HA3 0.011 3.971 3.960 -0.000 0.000 0.244 167 G C 0.332 175.235 174.900 0.005 0.000 0.982 167 G CA -0.039 45.064 45.100 0.005 0.000 0.641 167 G HN 1.183 nan 8.290 nan 0.000 0.527 168 A N 0.407 123.232 122.820 0.008 0.000 2.386 168 A HA 0.725 5.045 4.320 -0.000 0.000 0.248 168 A C 1.017 178.605 177.584 0.006 0.000 1.082 168 A CA 1.065 53.107 52.037 0.008 0.000 0.789 168 A CB 0.237 19.243 19.000 0.009 0.000 1.025 168 A HN 1.771 nan 8.150 nan 0.000 0.490 169 T N -0.889 113.667 114.554 0.003 0.000 2.909 169 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 169 T C -0.295 174.402 174.700 -0.005 0.000 1.005 169 T CA -0.621 61.477 62.100 -0.003 0.000 1.084 169 T CB 0.910 69.775 68.868 -0.004 0.000 0.975 169 T HN 0.587 nan 8.240 nan 0.000 0.509 170 V N 2.760 122.665 119.914 -0.016 0.000 2.357 170 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 170 V C -0.005 176.069 176.094 -0.033 0.000 1.018 170 V CA -0.893 61.393 62.300 -0.023 0.000 0.841 170 V CB 1.073 32.873 31.823 -0.037 0.000 0.991 170 V HN 0.971 nan 8.190 nan 0.000 0.437 171 K N 5.384 125.764 120.400 -0.032 0.000 2.307 171 K HA 0.621 4.941 4.320 -0.000 0.000 0.263 171 K C -0.981 175.592 176.600 -0.044 0.000 0.973 171 K CA -0.287 55.978 56.287 -0.036 0.000 0.846 171 K CB 1.054 33.536 32.500 -0.030 0.000 1.100 171 K HN 0.631 nan 8.250 nan 0.000 0.438 172 I N 4.746 125.287 120.570 -0.048 0.000 2.331 172 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 172 I C -0.678 175.412 176.117 -0.045 0.000 0.998 172 I CA -1.115 60.153 61.300 -0.054 0.000 1.267 172 I CB 1.581 39.544 38.000 -0.062 0.000 1.386 172 I HN 0.235 nan 8.210 nan 0.000 0.476 173 V N 5.809 125.697 119.914 -0.045 0.000 2.531 173 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 173 V C -0.343 175.730 176.094 -0.036 0.000 1.034 173 V CA -0.860 61.417 62.300 -0.038 0.000 0.865 173 V CB 1.857 33.657 31.823 -0.039 0.000 0.995 173 V HN 0.576 nan 8.190 nan 0.000 0.424 174 Q N 3.290 123.072 119.800 -0.031 0.000 2.294 174 Q HA 0.312 4.652 4.340 -0.000 0.000 0.257 174 Q C -0.283 175.703 176.000 -0.023 0.000 0.955 174 Q CA -0.069 55.718 55.803 -0.026 0.000 0.936 174 Q CB 1.077 29.802 28.738 -0.023 0.000 1.188 174 Q HN 0.694 nan 8.270 nan 0.000 0.420 175 N N 3.007 121.695 118.700 -0.021 0.000 2.976 175 N HA 0.124 4.864 4.740 -0.000 0.000 0.255 175 N C -0.959 174.544 175.510 -0.013 0.000 1.312 175 N CA -0.211 52.828 53.050 -0.018 0.000 0.897 175 N CB 0.445 38.920 38.487 -0.020 0.000 1.184 175 N HN 0.268 nan 8.380 nan 0.000 0.497 176 R N 1.128 121.621 120.500 -0.011 0.000 2.500 176 R HA 0.322 4.662 4.340 -0.000 0.000 0.275 176 R C -0.081 176.216 176.300 -0.006 0.000 1.051 176 R CA -0.850 55.246 56.100 -0.008 0.000 1.088 176 R CB 0.500 30.795 30.300 -0.008 0.000 1.063 176 R HN 0.420 nan 8.270 nan 0.000 0.511 177 N N 0.666 119.364 118.700 -0.003 0.000 2.353 177 N HA -0.043 4.697 4.740 -0.000 0.000 0.248 177 N C 1.171 176.680 175.510 -0.002 0.000 1.240 177 N CA 1.454 54.503 53.050 -0.002 0.000 0.862 177 N CB 0.405 38.892 38.487 -0.000 0.000 1.086 177 N HN 0.873 nan 8.380 nan 0.000 0.453 178 G N 1.039 109.838 108.800 -0.002 0.000 2.196 178 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 178 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 178 G C 0.363 175.261 174.900 -0.004 0.000 0.975 178 G CA 0.470 45.569 45.100 -0.002 0.000 0.648 178 G HN 0.535 nan 8.290 nan 0.000 0.538 179 L N -0.108 121.112 121.223 -0.005 0.000 3.218 179 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 179 L C 1.956 178.821 176.870 -0.008 0.000 1.287 179 L CA -0.420 54.416 54.840 -0.006 0.000 1.024 179 L CB 0.488 42.542 42.059 -0.007 0.000 1.409 179 L HN 0.177 nan 8.230 nan 0.000 0.580 180 L N 0.100 121.318 121.223 -0.007 0.000 2.046 180 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 180 L C 1.872 178.736 176.870 -0.010 0.000 1.077 180 L CA 2.055 56.890 54.840 -0.009 0.000 0.747 180 L CB -0.253 41.801 42.059 -0.007 0.000 0.896 180 L HN 0.257 nan 8.230 nan 0.000 0.432 181 D N -0.705 119.691 120.400 -0.008 0.000 2.133 181 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 181 D C 2.198 178.492 176.300 -0.009 0.000 0.997 181 D CA 1.377 55.372 54.000 -0.008 0.000 0.840 181 D CB -0.108 40.688 40.800 -0.006 0.000 0.947 181 D HN 0.428 nan 8.370 nan 0.000 0.452 182 Q N 0.381 120.175 119.800 -0.010 0.000 2.084 182 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 182 Q C 2.124 178.116 176.000 -0.014 0.000 0.978 182 Q CA 1.544 57.340 55.803 -0.011 0.000 0.844 182 Q CB -0.427 28.304 28.738 -0.010 0.000 0.898 182 Q HN 0.293 nan 8.270 nan 0.000 0.426 183 A N -0.178 122.632 122.820 -0.016 0.000 1.898 183 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 183 A C 2.292 179.862 177.584 -0.023 0.000 1.181 183 A CA 1.446 53.471 52.037 -0.021 0.000 0.620 183 A CB -0.776 18.212 19.000 -0.021 0.000 0.819 183 A HN 0.224 nan 8.150 nan 0.000 0.442 184 V N 0.157 120.059 119.914 -0.020 0.000 2.343 184 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 184 V C 2.521 178.603 176.094 -0.019 0.000 1.051 184 V CA 2.370 64.657 62.300 -0.021 0.000 1.036 184 V CB -0.729 31.084 31.823 -0.016 0.000 0.654 184 V HN 0.794 nan 8.190 nan 0.000 0.451 185 E N -0.076 120.115 120.200 -0.015 0.000 2.072 185 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 185 E C 2.270 178.862 176.600 -0.014 0.000 0.985 185 E CA 1.327 57.720 56.400 -0.011 0.000 0.801 185 E CB -0.073 29.622 29.700 -0.008 0.000 0.750 185 E HN 0.650 nan 8.360 nan 0.000 0.452 186 E N 0.304 120.494 120.200 -0.017 0.000 2.051 186 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 186 E C 2.326 178.911 176.600 -0.025 0.000 0.991 186 E CA 1.105 57.494 56.400 -0.019 0.000 0.799 186 E CB -0.078 29.609 29.700 -0.022 0.000 0.748 186 E HN 0.337 nan 8.360 nan 0.000 0.449 187 L N 0.442 121.645 121.223 -0.034 0.000 2.042 187 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 187 L C 2.633 179.474 176.870 -0.048 0.000 1.076 187 L CA 1.294 56.104 54.840 -0.049 0.000 0.749 187 L CB -0.545 41.478 42.059 -0.060 0.000 0.893 187 L HN 0.147 nan 8.230 nan 0.000 0.432 188 T N -0.674 113.862 114.554 -0.031 0.000 2.759 188 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 188 T C 1.607 176.307 174.700 -0.000 0.000 1.042 188 T CA 1.736 63.827 62.100 -0.015 0.000 1.140 188 T CB -0.372 68.493 68.868 -0.006 0.000 0.864 188 T HN 0.448 nan 8.240 nan 0.000 0.455 189 N N 0.048 118.745 118.700 -0.004 0.000 2.300 189 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 189 N C 1.876 177.390 175.510 0.006 0.000 1.016 189 N CA 0.430 53.483 53.050 0.004 0.000 0.876 189 N CB -0.011 38.476 38.487 -0.001 0.000 0.979 189 N HN 0.084 nan 8.380 nan 0.000 0.432 190 V N 1.282 121.193 119.914 -0.006 0.000 2.591 190 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 190 V C 1.716 177.817 176.094 0.011 0.000 1.053 190 V CA 1.178 63.476 62.300 -0.004 0.000 1.068 190 V CB -0.134 31.677 31.823 -0.020 0.000 0.689 190 V HN 0.255 nan 8.190 nan 0.000 0.462 191 L N -0.148 121.073 121.223 -0.003 0.000 2.313 191 L HA 0.075 4.415 4.340 -0.000 0.000 0.214 191 L C 1.892 178.865 176.870 0.172 0.000 1.119 191 L CA 0.426 55.282 54.840 0.026 0.000 0.809 191 L CB -0.390 41.571 42.059 -0.164 0.000 0.933 191 L HN 0.275 nan 8.230 nan 0.000 0.449 192 R N 0.000 120.563 120.500 0.105 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.163 56.100 0.105 0.000 0.921 192 R CB 0.000 30.334 30.300 0.056 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535