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 3piq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGN VVQPGGSLRL ScTASGFSFD DSTMHWVRQA PGKGLQWVSL DATA SEQUENCE IWNGGRTYYA DSVKGRFTIS RDNSKNSLYL QLKTEDTAFY FcAKDKGDSM DATA SEQUENCE DGWGKGTTVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.640 176.600 0.067 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 V N 2.783 122.722 119.914 0.041 0.000 2.644 2 V HA 0.404 4.523 4.120 -0.002 0.000 0.295 2 V C -0.215 175.910 176.094 0.052 0.000 1.053 2 V CA -0.178 62.141 62.300 0.032 0.000 0.987 2 V CB 1.235 33.001 31.823 -0.095 0.000 1.006 2 V HN 0.268 nan 8.190 nan 0.000 0.472 3 Q N 3.976 123.835 119.800 0.098 0.000 2.462 3 Q HA 0.715 5.054 4.340 -0.002 0.000 0.285 3 Q C -1.575 174.501 176.000 0.126 0.000 1.035 3 Q CA -0.833 55.030 55.803 0.101 0.000 0.799 3 Q CB 3.245 32.044 28.738 0.101 0.000 1.452 3 Q HN 0.560 nan 8.270 nan 0.000 0.404 4 L N 1.397 122.684 121.223 0.107 0.000 2.666 4 L HA 0.314 4.653 4.340 -0.002 0.000 0.258 4 L C -1.233 175.700 176.870 0.104 0.000 0.991 4 L CA -0.524 54.380 54.840 0.107 0.000 0.916 4 L CB 2.032 44.144 42.059 0.087 0.000 1.199 4 L HN 0.357 nan 8.230 nan 0.000 0.439 5 V N 1.786 121.753 119.914 0.089 0.000 2.277 5 V HA 0.260 4.379 4.120 -0.002 0.000 0.269 5 V C 0.235 176.381 176.094 0.087 0.000 1.036 5 V CA -0.696 61.655 62.300 0.085 0.000 0.821 5 V CB 0.963 32.825 31.823 0.066 0.000 1.052 5 V HN 0.603 nan 8.190 nan 0.000 0.462 6 E N 2.702 122.974 120.200 0.120 0.000 2.409 6 E HA 0.599 4.948 4.350 -0.002 0.000 0.257 6 E C 0.266 176.932 176.600 0.109 0.000 1.150 6 E CA 0.063 56.559 56.400 0.161 0.000 0.942 6 E CB 0.748 30.595 29.700 0.244 0.000 0.979 6 E HN 0.868 nan 8.360 nan 0.000 0.447 7 S N -1.142 114.616 115.700 0.097 0.000 2.611 7 S HA 0.658 5.127 4.470 -0.002 0.000 0.270 7 S C 0.442 175.043 174.600 0.002 0.000 1.131 7 S CA -0.580 57.644 58.200 0.041 0.000 0.826 7 S CB 1.396 64.615 63.200 0.031 0.000 1.095 7 S HN 0.955 nan 8.310 nan 0.000 0.461 8 G N -0.138 108.649 108.800 -0.023 0.000 2.307 8 G HA2 0.088 4.047 3.960 -0.002 0.000 0.210 8 G HA3 0.088 4.047 3.960 -0.002 0.000 0.210 8 G C 0.587 175.433 174.900 -0.089 0.000 1.005 8 G CA 0.097 45.165 45.100 -0.054 0.000 0.634 8 G HN 1.714 nan 8.290 nan 0.000 0.496 9 G N 0.165 108.903 108.800 -0.104 0.000 2.442 9 G HA2 0.498 4.457 3.960 -0.002 0.000 0.249 9 G HA3 0.498 4.457 3.960 -0.002 0.000 0.249 9 G C -0.073 174.772 174.900 -0.092 0.000 1.263 9 G CA 0.850 45.869 45.100 -0.135 0.000 0.846 9 G HN 0.523 nan 8.290 nan 0.000 0.555 10 N N -0.326 118.319 118.700 -0.092 0.000 3.621 10 N HA 0.306 5.045 4.740 -0.002 0.000 0.345 10 N C -1.110 174.373 175.510 -0.044 0.000 1.646 10 N CA -0.474 52.541 53.050 -0.058 0.000 0.731 10 N CB 1.265 39.728 38.487 -0.041 0.000 2.435 10 N HN 0.198 nan 8.380 nan 0.000 0.613 11 V N 1.748 121.658 119.914 -0.008 0.000 2.364 11 V HA 0.490 4.609 4.120 -0.002 0.000 0.272 11 V C -0.160 175.954 176.094 0.033 0.000 1.036 11 V CA -0.488 61.835 62.300 0.037 0.000 0.880 11 V CB 0.902 32.788 31.823 0.105 0.000 0.991 11 V HN 0.310 nan 8.190 nan 0.000 0.460 12 V N 4.372 124.301 119.914 0.025 0.000 2.864 12 V HA 0.481 4.600 4.120 -0.002 0.000 0.314 12 V C -0.247 175.860 176.094 0.022 0.000 1.073 12 V CA -0.837 61.467 62.300 0.006 0.000 0.956 12 V CB 2.010 33.815 31.823 -0.030 0.000 1.023 12 V HN 0.879 nan 8.190 nan 0.000 0.435 13 Q N 2.719 122.523 119.800 0.006 0.000 2.230 13 Q HA 0.392 4.731 4.340 -0.002 0.000 0.253 13 Q C -2.531 173.468 176.000 -0.001 0.000 0.919 13 Q CA -1.981 53.822 55.803 0.000 0.000 0.908 13 Q CB 1.747 30.477 28.738 -0.013 0.000 1.245 13 Q HN 0.445 nan 8.270 nan 0.000 0.437 14 P HA -0.053 nan 4.420 nan 0.000 0.250 14 P C -0.014 177.286 177.300 -0.001 0.000 1.161 14 P CA 1.476 64.578 63.100 0.003 0.000 0.863 14 P CB 0.013 31.712 31.700 -0.002 0.000 0.827 15 G N 2.272 111.073 108.800 0.003 0.000 2.380 15 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.197 15 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.197 15 G C 0.665 175.561 174.900 -0.006 0.000 1.001 15 G CA -0.191 44.908 45.100 -0.001 0.000 0.668 15 G HN 0.772 nan 8.290 nan 0.000 0.483 16 G N -0.006 108.787 108.800 -0.012 0.000 2.468 16 G HA2 0.579 4.538 3.960 -0.002 0.000 0.264 16 G HA3 0.579 4.538 3.960 -0.002 0.000 0.264 16 G C 0.095 174.974 174.900 -0.035 0.000 1.460 16 G CA 0.948 46.034 45.100 -0.023 0.000 1.060 16 G HN 1.175 nan 8.290 nan 0.000 0.543 17 S N -2.148 113.519 115.700 -0.055 0.000 2.638 17 S HA 0.690 5.159 4.470 -0.002 0.000 0.274 17 S C -1.644 172.884 174.600 -0.119 0.000 1.157 17 S CA -0.376 57.771 58.200 -0.088 0.000 0.826 17 S CB 1.966 65.119 63.200 -0.078 0.000 1.139 17 S HN 0.673 nan 8.310 nan 0.000 0.474 18 L N 1.234 122.352 121.223 -0.176 0.000 2.653 18 L HA 0.600 4.939 4.340 -0.002 0.000 0.257 18 L C -1.520 175.202 176.870 -0.247 0.000 0.969 18 L CA -0.208 54.515 54.840 -0.196 0.000 0.869 18 L CB 2.034 43.960 42.059 -0.222 0.000 1.439 18 L HN 0.750 nan 8.230 nan 0.000 0.414 19 R N 3.473 123.856 120.500 -0.196 0.000 2.473 19 R HA 0.725 5.064 4.340 -0.002 0.000 0.303 19 R C -1.641 174.566 176.300 -0.156 0.000 1.002 19 R CA -0.558 55.435 56.100 -0.178 0.000 0.884 19 R CB 0.949 31.198 30.300 -0.085 0.000 1.173 19 R HN 0.677 nan 8.270 nan 0.000 0.464 20 L N 2.409 123.479 121.223 -0.254 0.000 2.357 20 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 20 L C 0.012 176.850 176.870 -0.054 0.000 1.080 20 L CA -0.543 54.161 54.840 -0.226 0.000 0.803 20 L CB 1.883 43.645 42.059 -0.495 0.000 1.174 20 L HN 0.605 nan 8.230 nan 0.000 0.443 21 S N 0.072 115.781 115.700 0.016 0.000 2.638 21 S HA 0.598 5.067 4.470 -0.002 0.000 0.302 21 S C -1.148 173.504 174.600 0.087 0.000 1.096 21 S CA -0.654 57.523 58.200 -0.038 0.000 0.953 21 S CB 2.167 65.325 63.200 -0.070 0.000 1.107 21 S HN 0.686 nan 8.310 nan 0.000 0.503 22 c N 2.306 120.880 118.600 -0.044 0.000 2.620 22 c HA 0.592 5.161 4.570 -0.002 0.000 0.356 22 c C -0.403 173.649 174.090 -0.064 0.000 1.082 22 c CA -0.278 56.056 56.329 0.009 0.000 1.293 22 c CB -0.122 42.383 42.510 -0.008 0.000 1.836 22 c HN 0.888 nan 8.230 nan 0.000 0.453 23 T N 5.191 119.732 114.554 -0.021 0.000 2.743 23 T HA 0.615 4.964 4.350 -0.002 0.000 0.293 23 T C 0.357 175.077 174.700 0.033 0.000 0.945 23 T CA 0.086 62.169 62.100 -0.029 0.000 1.030 23 T CB 1.023 69.884 68.868 -0.012 0.000 0.912 23 T HN 0.993 nan 8.240 nan 0.000 0.483 24 A N 3.254 126.091 122.820 0.028 0.000 2.294 24 A HA 0.919 5.238 4.320 -0.002 0.000 0.330 24 A C 0.043 177.687 177.584 0.101 0.000 1.133 24 A CA -0.702 51.436 52.037 0.169 0.000 0.836 24 A CB 0.820 20.000 19.000 0.298 0.000 1.190 24 A HN 1.127 nan 8.150 nan 0.000 0.492 25 S N -1.158 114.676 115.700 0.223 0.000 2.669 25 S HA 0.546 5.015 4.470 -0.002 0.000 0.304 25 S C -0.055 174.714 174.600 0.282 0.000 1.021 25 S CA 0.201 58.489 58.200 0.147 0.000 0.854 25 S CB 0.526 63.775 63.200 0.081 0.000 1.048 25 S HN 2.703 nan 8.310 nan 0.000 0.452 26 G N 0.801 109.750 108.800 0.248 0.000 2.183 26 G HA2 0.250 4.209 3.960 -0.002 0.000 0.168 26 G HA3 0.250 4.209 3.960 -0.002 0.000 0.168 26 G C -0.316 174.827 174.900 0.405 0.000 1.008 26 G CA 0.375 45.640 45.100 0.275 0.000 0.677 26 G HN 2.197 nan 8.290 nan 0.000 0.498 27 F N -1.305 118.677 119.950 0.055 0.000 2.799 27 F HA 0.729 5.255 4.527 -0.001 0.000 0.316 27 F C -0.301 175.546 175.800 0.079 0.000 1.155 27 F CA -1.244 56.787 58.000 0.052 0.000 0.916 27 F CB 0.484 39.508 39.000 0.040 0.000 1.294 27 F HN 0.066 nan 8.300 nan 0.000 0.447 28 S N 2.656 118.332 115.700 -0.041 0.000 2.465 28 S HA 0.073 4.542 4.470 -0.002 0.000 0.307 28 S C 0.716 175.142 174.600 -0.290 0.000 1.187 28 S CA -0.282 57.845 58.200 -0.121 0.000 1.141 28 S CB -0.668 62.526 63.200 -0.009 0.000 1.108 28 S HN 0.635 nan 8.310 nan 0.000 0.525 29 F N 4.100 123.707 119.950 -0.571 0.000 2.171 29 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 29 F C 1.755 177.493 175.800 -0.105 0.000 1.090 29 F CA 1.969 59.675 58.000 -0.490 0.000 1.293 29 F CB -0.148 38.631 39.000 -0.367 0.000 1.013 29 F HN 0.585 nan 8.300 nan 0.000 0.486 30 D N -1.215 119.238 120.400 0.088 0.000 2.219 30 D HA -0.179 4.460 4.640 -0.002 0.000 0.205 30 D C 1.130 177.508 176.300 0.131 0.000 0.970 30 D CA 1.181 55.289 54.000 0.180 0.000 0.851 30 D CB -0.863 40.090 40.800 0.256 0.000 0.943 30 D HN 0.267 nan 8.370 nan 0.000 0.488 31 D N -0.350 120.039 120.400 -0.018 0.000 2.336 31 D HA 0.115 4.754 4.640 -0.002 0.000 0.228 31 D C -0.305 175.977 176.300 -0.030 0.000 1.120 31 D CA 0.144 54.087 54.000 -0.094 0.000 0.839 31 D CB 0.186 40.925 40.800 -0.101 0.000 0.932 31 D HN 0.198 nan 8.370 nan 0.000 0.509 32 S N -0.868 114.825 115.700 -0.012 0.000 2.541 32 S HA 0.487 4.956 4.470 -0.002 0.000 0.280 32 S C 0.044 174.613 174.600 -0.052 0.000 1.112 32 S CA -1.006 57.197 58.200 0.005 0.000 0.925 32 S CB 1.958 65.224 63.200 0.110 0.000 1.067 32 S HN 0.076 nan 8.310 nan 0.000 0.479 33 T N 0.547 115.100 114.554 -0.001 0.000 2.904 33 T HA 0.652 5.001 4.350 -0.002 0.000 0.290 33 T C -0.110 174.525 174.700 -0.107 0.000 1.018 33 T CA -0.699 61.372 62.100 -0.049 0.000 1.075 33 T CB 0.184 69.043 68.868 -0.015 0.000 0.986 33 T HN 0.541 nan 8.240 nan 0.000 0.523 34 M N 1.649 121.144 119.600 -0.174 0.000 2.591 34 M HA 0.426 4.905 4.480 -0.002 0.000 0.306 34 M C -0.526 175.613 176.300 -0.268 0.000 1.190 34 M CA -0.630 54.568 55.300 -0.169 0.000 0.889 34 M CB 2.157 34.676 32.600 -0.134 0.000 1.728 34 M HN 0.776 nan 8.290 nan 0.000 0.458 35 H N -0.348 118.634 119.070 -0.147 0.000 2.690 35 H HA 0.399 4.954 4.556 -0.002 0.000 0.368 35 H C -1.544 173.673 175.328 -0.185 0.000 1.150 35 H CA -0.273 55.756 56.048 -0.032 0.000 1.174 35 H CB 1.977 31.747 29.762 0.013 0.000 1.684 35 H HN 0.695 nan 8.280 nan 0.000 0.538 36 W N 2.185 123.626 121.300 0.235 0.000 2.411 36 W HA 0.457 5.116 4.660 -0.002 0.000 0.317 36 W C -0.794 175.850 176.519 0.209 0.000 1.030 36 W CA -0.512 56.958 57.345 0.209 0.000 1.239 36 W CB 1.522 31.084 29.460 0.170 0.000 1.304 36 W HN 0.137 nan 8.180 nan 0.000 0.437 37 V N 5.040 125.309 119.914 0.591 0.000 2.656 37 V HA 0.566 4.685 4.120 -0.002 0.000 0.307 37 V C -0.022 176.365 176.094 0.489 0.000 1.051 37 V CA -1.145 61.457 62.300 0.503 0.000 0.893 37 V CB 1.781 33.932 31.823 0.547 0.000 0.999 37 V HN 0.587 nan 8.190 nan 0.000 0.426 38 R N 3.371 123.993 120.500 0.204 0.000 2.902 38 R HA 0.846 5.185 4.340 -0.002 0.000 0.258 38 R C -0.937 175.443 176.300 0.133 0.000 1.071 38 R CA -0.939 55.096 56.100 -0.109 0.000 1.024 38 R CB 2.044 31.895 30.300 -0.748 0.000 1.184 38 R HN 0.617 nan 8.270 nan 0.000 0.492 39 Q N 1.127 121.018 119.800 0.152 0.000 2.406 39 Q HA 0.370 4.709 4.340 -0.002 0.000 0.244 39 Q C -1.386 174.765 176.000 0.251 0.000 0.884 39 Q CA -0.462 55.478 55.803 0.229 0.000 0.813 39 Q CB 2.092 31.022 28.738 0.320 0.000 1.368 39 Q HN 0.885 nan 8.270 nan 0.000 0.439 40 A N 4.496 127.415 122.820 0.164 0.000 2.492 40 A HA 0.338 4.657 4.320 -0.002 0.000 0.236 40 A C -2.211 175.513 177.584 0.235 0.000 1.078 40 A CA -0.681 51.455 52.037 0.164 0.000 0.773 40 A CB -0.345 18.722 19.000 0.112 0.000 1.023 40 A HN 0.565 nan 8.150 nan 0.000 0.504 41 P HA 0.184 nan 4.420 nan 0.000 0.257 41 P C 0.880 178.288 177.300 0.180 0.000 1.189 41 P CA 2.002 65.269 63.100 0.278 0.000 0.780 41 P CB 0.083 31.905 31.700 0.204 0.000 0.772 42 G N 1.944 110.836 108.800 0.153 0.000 2.168 42 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 42 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 42 G C 0.376 175.320 174.900 0.074 0.000 0.997 42 G CA 0.137 45.291 45.100 0.089 0.000 0.708 42 G HN 0.427 nan 8.290 nan 0.000 0.520 43 K N -0.179 120.275 120.400 0.090 0.000 2.450 43 K HA 0.710 5.029 4.320 -0.002 0.000 0.248 43 K C 1.071 177.706 176.600 0.058 0.000 1.056 43 K CA -0.018 56.312 56.287 0.072 0.000 0.974 43 K CB 0.244 32.794 32.500 0.083 0.000 1.334 43 K HN 0.327 nan 8.250 nan 0.000 0.516 44 G N 0.250 109.081 108.800 0.052 0.000 2.537 44 G HA2 0.404 4.363 3.960 -0.002 0.000 0.273 44 G HA3 0.404 4.363 3.960 -0.002 0.000 0.273 44 G C -0.140 174.796 174.900 0.060 0.000 1.189 44 G CA -0.636 44.486 45.100 0.038 0.000 0.881 44 G HN 0.293 nan 8.290 nan 0.000 0.535 45 L N -0.065 121.183 121.223 0.043 0.000 2.439 45 L HA 0.315 4.654 4.340 -0.002 0.000 0.269 45 L C 0.553 177.507 176.870 0.139 0.000 1.179 45 L CA 0.109 55.000 54.840 0.085 0.000 0.828 45 L CB 0.766 42.849 42.059 0.039 0.000 1.106 45 L HN 0.477 nan 8.230 nan 0.000 0.467 46 Q N 1.592 121.507 119.800 0.192 0.000 2.331 46 Q HA 0.206 4.545 4.340 -0.002 0.000 0.272 46 Q C -1.754 174.434 176.000 0.313 0.000 1.062 46 Q CA -0.797 55.138 55.803 0.221 0.000 0.806 46 Q CB 2.132 30.964 28.738 0.156 0.000 1.312 46 Q HN 0.572 nan 8.270 nan 0.000 0.431 47 W N 5.392 126.795 121.300 0.172 0.000 2.322 47 W HA 0.364 5.023 4.660 -0.001 0.000 0.307 47 W C -0.628 176.039 176.519 0.247 0.000 1.220 47 W CA -0.157 57.319 57.345 0.218 0.000 1.210 47 W CB 0.894 30.465 29.460 0.185 0.000 1.223 47 W HN 0.526 nan 8.180 nan 0.000 0.511 48 V N 4.059 123.736 119.914 -0.395 0.000 2.490 48 V HA 0.127 4.246 4.120 -0.002 0.000 0.238 48 V C 0.796 176.385 176.094 -0.842 0.000 1.056 48 V CA 1.478 63.560 62.300 -0.362 0.000 1.075 48 V CB -0.172 31.703 31.823 0.087 0.000 0.746 48 V HN 0.658 nan 8.190 nan 0.000 0.479 49 S N -0.293 114.922 115.700 -0.808 0.000 2.655 49 S HA 0.649 5.118 4.470 -0.002 0.000 0.266 49 S C -1.805 172.884 174.600 0.150 0.000 1.149 49 S CA -0.515 57.420 58.200 -0.441 0.000 0.818 49 S CB 1.556 64.894 63.200 0.230 0.000 1.130 49 S HN 0.613 nan 8.310 nan 0.000 0.476 50 L N -0.443 120.997 121.223 0.362 0.000 2.491 50 L HA 0.968 5.307 4.340 -0.002 0.000 0.254 50 L C -0.706 176.226 176.870 0.103 0.000 1.048 50 L CA -0.775 54.181 54.840 0.193 0.000 0.855 50 L CB 1.092 43.238 42.059 0.145 0.000 1.466 50 L HN 1.098 nan 8.230 nan 0.000 0.409 51 I N -1.094 119.464 120.570 -0.021 0.000 3.486 51 I HA 0.346 4.515 4.170 -0.002 0.000 0.316 51 I C -0.372 175.711 176.117 -0.056 0.000 1.230 51 I CA -0.794 60.490 61.300 -0.026 0.000 0.948 51 I CB 1.998 40.012 38.000 0.023 0.000 1.340 51 I HN 1.001 nan 8.210 nan 0.000 0.474 52 W N 1.298 122.552 121.300 -0.075 0.000 2.770 52 W HA 0.062 4.721 4.660 -0.002 0.000 0.256 52 W C 0.279 176.763 176.519 -0.059 0.000 1.291 52 W CA 1.074 58.357 57.345 -0.104 0.000 1.396 52 W CB -0.769 28.643 29.460 -0.080 0.000 1.114 52 W HN 0.685 nan 8.180 nan 0.000 0.637 53 N N 0.208 118.352 118.700 -0.926 0.000 2.594 53 N HA 0.253 4.992 4.740 -0.002 0.000 0.237 53 N C 1.589 176.841 175.510 -0.430 0.000 1.057 53 N CA 1.569 54.076 53.050 -0.906 0.000 0.883 53 N CB -0.285 37.327 38.487 -1.459 0.000 1.538 53 N HN 0.098 nan 8.380 nan 0.000 0.451 54 G N -1.252 107.331 108.800 -0.362 0.000 2.870 54 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.216 54 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.216 54 G C 1.048 175.826 174.900 -0.203 0.000 0.973 54 G CA 0.157 45.130 45.100 -0.213 0.000 0.807 54 G HN 0.569 nan 8.290 nan 0.000 0.573 55 G N 0.795 109.456 108.800 -0.232 0.000 2.517 55 G HA2 0.128 4.087 3.960 -0.002 0.000 0.222 55 G HA3 0.128 4.087 3.960 -0.002 0.000 0.222 55 G C 0.824 175.631 174.900 -0.155 0.000 1.109 55 G CA 1.294 46.297 45.100 -0.162 0.000 0.746 55 G HN 1.059 nan 8.290 nan 0.000 0.576 56 R N -0.460 119.928 120.500 -0.186 0.000 2.522 56 R HA 0.549 4.888 4.340 -0.002 0.000 0.283 56 R C -1.701 174.353 176.300 -0.410 0.000 1.074 56 R CA -0.543 55.372 56.100 -0.308 0.000 0.925 56 R CB 1.138 31.326 30.300 -0.186 0.000 1.205 56 R HN 0.056 nan 8.270 nan 0.000 0.436 57 T N 0.212 114.391 114.554 -0.625 0.000 2.991 57 T HA 0.513 4.862 4.350 -0.002 0.000 0.303 57 T C -1.026 173.240 174.700 -0.724 0.000 1.015 57 T CA -0.699 61.095 62.100 -0.511 0.000 1.007 57 T CB 0.889 69.570 68.868 -0.312 0.000 1.034 57 T HN 0.506 nan 8.240 nan 0.000 0.446 58 Y N 1.032 121.273 120.300 -0.098 0.000 2.524 58 Y HA 0.729 5.279 4.550 -0.001 0.000 0.344 58 Y C -0.831 175.042 175.900 -0.046 0.000 1.012 58 Y CA -1.422 56.653 58.100 -0.042 0.000 1.068 58 Y CB 1.507 40.125 38.460 0.264 0.000 1.249 58 Y HN 0.601 nan 8.280 nan 0.000 0.468 59 Y N 0.350 120.821 120.300 0.285 0.000 2.446 59 Y HA 0.666 5.215 4.550 -0.002 0.000 0.345 59 Y C 0.166 176.103 175.900 0.062 0.000 0.984 59 Y CA -2.282 55.850 58.100 0.054 0.000 1.058 59 Y CB 1.489 39.978 38.460 0.048 0.000 1.220 59 Y HN 0.745 nan 8.280 nan 0.000 0.455 60 A N 2.291 125.116 122.820 0.007 0.000 2.511 60 A HA 0.082 4.401 4.320 -0.002 0.000 0.242 60 A C 1.089 178.750 177.584 0.128 0.000 1.069 60 A CA -0.165 51.949 52.037 0.129 0.000 0.763 60 A CB 0.046 19.048 19.000 0.005 0.000 1.001 60 A HN 0.868 nan 8.150 nan 0.000 0.498 61 D N 1.726 122.227 120.400 0.168 0.000 2.191 61 D HA -0.228 4.411 4.640 -0.002 0.000 0.195 61 D C 2.311 178.630 176.300 0.031 0.000 1.003 61 D CA 2.283 56.346 54.000 0.105 0.000 0.867 61 D CB -0.169 40.691 40.800 0.101 0.000 0.926 61 D HN 0.737 nan 8.370 nan 0.000 0.450 62 S N 0.015 115.715 115.700 -0.001 0.000 2.371 62 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 62 S C 2.080 176.566 174.600 -0.191 0.000 1.029 62 S CA 1.206 59.366 58.200 -0.067 0.000 0.978 62 S CB -0.537 62.633 63.200 -0.050 0.000 0.833 62 S HN 0.216 nan 8.310 nan 0.000 0.466 63 V N -1.096 118.653 119.914 -0.275 0.000 3.623 63 V HA 0.387 4.506 4.120 -0.002 0.000 0.271 63 V C 0.592 176.422 176.094 -0.440 0.000 1.248 63 V CA -0.139 61.792 62.300 -0.615 0.000 1.156 63 V CB -1.246 30.111 31.823 -0.777 0.000 0.870 63 V HN 0.263 nan 8.190 nan 0.000 0.453 64 K N 1.943 122.234 120.400 -0.182 0.000 2.326 64 K HA 0.502 4.821 4.320 -0.002 0.000 0.275 64 K C 1.235 177.789 176.600 -0.076 0.000 1.018 64 K CA 0.987 57.238 56.287 -0.060 0.000 0.962 64 K CB 0.389 32.933 32.500 0.074 0.000 0.953 64 K HN 0.736 nan 8.250 nan 0.000 0.475 65 G N 3.520 112.300 108.800 -0.034 0.000 2.179 65 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.260 65 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.260 65 G C 0.778 175.658 174.900 -0.032 0.000 0.977 65 G CA 0.660 45.751 45.100 -0.015 0.000 0.641 65 G HN 0.642 nan 8.290 nan 0.000 0.533 66 R N -1.756 118.702 120.500 -0.070 0.000 2.470 66 R HA 0.361 4.700 4.340 -0.002 0.000 0.210 66 R C 0.141 176.593 176.300 0.252 0.000 0.873 66 R CA 0.054 56.168 56.100 0.024 0.000 1.015 66 R CB 0.496 30.756 30.300 -0.067 0.000 1.348 66 R HN 0.230 nan 8.270 nan 0.000 0.650 67 F N 0.989 120.776 119.950 -0.273 0.000 2.470 67 F HA 0.533 5.059 4.527 -0.001 0.000 0.329 67 F C 0.248 175.729 175.800 -0.531 0.000 1.072 67 F CA -1.126 56.656 58.000 -0.364 0.000 0.989 67 F CB 1.958 40.726 39.000 -0.387 0.000 1.193 67 F HN -0.315 nan 8.300 nan 0.000 0.481 68 T N 3.277 117.713 114.554 -0.198 0.000 3.071 68 T HA 0.457 4.806 4.350 -0.002 0.000 0.311 68 T C -0.853 173.872 174.700 0.041 0.000 1.042 68 T CA -0.401 61.641 62.100 -0.097 0.000 1.028 68 T CB 1.644 70.519 68.868 0.011 0.000 1.068 68 T HN 0.503 nan 8.240 nan 0.000 0.451 69 I N 3.219 123.956 120.570 0.279 0.000 2.577 69 I HA 0.797 4.966 4.170 -0.002 0.000 0.305 69 I C -0.400 175.869 176.117 0.253 0.000 0.986 69 I CA -0.077 61.404 61.300 0.301 0.000 1.189 69 I CB 1.181 39.444 38.000 0.438 0.000 1.355 69 I HN 0.832 nan 8.210 nan 0.000 0.476 70 S N 5.966 121.832 115.700 0.277 0.000 2.587 70 S HA 0.678 5.147 4.470 -0.002 0.000 0.269 70 S C -1.148 173.667 174.600 0.358 0.000 1.154 70 S CA -1.129 57.209 58.200 0.231 0.000 0.824 70 S CB 1.961 65.239 63.200 0.129 0.000 1.118 70 S HN 0.916 nan 8.310 nan 0.000 0.462 71 R N -0.357 120.321 120.500 0.297 0.000 2.710 71 R HA 0.763 5.102 4.340 -0.002 0.000 0.270 71 R C -2.308 174.163 176.300 0.286 0.000 1.021 71 R CA -0.760 55.581 56.100 0.402 0.000 0.889 71 R CB 1.417 31.947 30.300 0.384 0.000 1.243 71 R HN 0.570 nan 8.270 nan 0.000 0.464 72 D N 0.600 121.184 120.400 0.306 0.000 2.400 72 D HA 0.248 4.887 4.640 -0.002 0.000 0.272 72 D C -0.297 176.040 176.300 0.062 0.000 1.220 72 D CA -0.543 53.549 54.000 0.153 0.000 0.897 72 D CB 0.794 41.669 40.800 0.124 0.000 1.134 72 D HN 0.553 nan 8.370 nan 0.000 0.507 73 N N 0.279 119.085 118.700 0.177 0.000 2.247 73 N HA -0.198 4.541 4.740 -0.002 0.000 0.189 73 N C 1.599 177.117 175.510 0.014 0.000 1.009 73 N CA 1.373 54.561 53.050 0.229 0.000 0.872 73 N CB -0.089 38.614 38.487 0.359 0.000 0.980 73 N HN 0.454 nan 8.380 nan 0.000 0.436 74 S N -0.766 114.936 115.700 0.004 0.000 2.515 74 S HA 0.081 4.550 4.470 -0.002 0.000 0.231 74 S C 1.188 175.748 174.600 -0.067 0.000 0.987 74 S CA 0.568 58.759 58.200 -0.016 0.000 0.936 74 S CB 0.096 63.297 63.200 0.002 0.000 0.766 74 S HN 0.266 nan 8.310 nan 0.000 0.528 75 K N 0.623 120.948 120.400 -0.125 0.000 2.447 75 K HA 0.268 4.587 4.320 -0.002 0.000 0.205 75 K C -0.524 175.905 176.600 -0.284 0.000 1.059 75 K CA -0.295 55.910 56.287 -0.137 0.000 1.065 75 K CB 0.330 32.803 32.500 -0.045 0.000 0.885 75 K HN 0.078 nan 8.250 nan 0.000 0.545 76 N N 1.557 119.922 118.700 -0.558 0.000 2.740 76 N HA -0.132 4.607 4.740 -0.002 0.000 0.248 76 N C -1.340 173.660 175.510 -0.849 0.000 1.062 76 N CA 0.991 53.472 53.050 -0.949 0.000 0.704 76 N CB -1.197 37.026 38.487 -0.440 0.000 0.968 76 N HN 0.081 nan 8.380 nan 0.000 0.547 77 S N 0.051 115.276 115.700 -0.792 0.000 2.536 77 S HA 0.706 5.175 4.470 -0.002 0.000 0.287 77 S C -0.484 173.992 174.600 -0.207 0.000 1.101 77 S CA -0.805 57.151 58.200 -0.408 0.000 0.950 77 S CB 2.825 65.850 63.200 -0.292 0.000 1.056 77 S HN 0.292 nan 8.310 nan 0.000 0.481 78 L N 2.643 123.732 121.223 -0.223 0.000 2.346 78 L HA 0.750 5.089 4.340 -0.002 0.000 0.274 78 L C -2.007 174.790 176.870 -0.122 0.000 1.007 78 L CA -0.404 54.455 54.840 0.032 0.000 0.818 78 L CB 0.906 43.039 42.059 0.124 0.000 1.284 78 L HN 0.712 nan 8.230 nan 0.000 0.424 79 Y N 4.621 125.132 120.300 0.352 0.000 2.499 79 Y HA 0.744 5.293 4.550 -0.002 0.000 0.347 79 Y C -0.987 175.017 175.900 0.173 0.000 0.987 79 Y CA -0.942 57.300 58.100 0.236 0.000 1.044 79 Y CB 2.125 40.645 38.460 0.099 0.000 1.245 79 Y HN 0.544 nan 8.280 nan 0.000 0.461 80 L N 3.013 124.253 121.223 0.028 0.000 2.482 80 L HA 0.502 4.841 4.340 -0.002 0.000 0.269 80 L C -1.111 175.556 176.870 -0.338 0.000 0.967 80 L CA -0.690 53.974 54.840 -0.294 0.000 0.851 80 L CB 1.626 43.136 42.059 -0.916 0.000 1.242 80 L HN 0.734 nan 8.230 nan 0.000 0.404 81 Q N 3.803 123.445 119.800 -0.263 0.000 2.205 81 Q HA 0.900 5.239 4.340 -0.002 0.000 0.249 81 Q C -1.758 173.984 176.000 -0.430 0.000 0.948 81 Q CA -0.199 55.440 55.803 -0.273 0.000 0.895 81 Q CB 1.583 30.234 28.738 -0.144 0.000 1.249 81 Q HN 0.753 nan 8.270 nan 0.000 0.458 82 L N 1.356 122.616 121.223 0.062 0.000 2.710 82 L HA 0.555 4.894 4.340 -0.002 0.000 0.260 82 L C -1.148 175.758 176.870 0.060 0.000 0.993 82 L CA -0.837 54.056 54.840 0.088 0.000 0.877 82 L CB 2.484 44.568 42.059 0.041 0.000 1.461 82 L HN 0.598 nan 8.230 nan 0.000 0.413 83 K N -0.840 119.604 120.400 0.073 0.000 2.443 83 K HA 0.408 4.727 4.320 -0.002 0.000 0.251 83 K C 0.533 177.167 176.600 0.057 0.000 0.972 83 K CA -0.363 55.952 56.287 0.047 0.000 0.833 83 K CB 2.317 34.835 32.500 0.030 0.000 1.317 83 K HN 0.751 nan 8.250 nan 0.000 0.441 84 T N -1.687 112.893 114.554 0.042 0.000 2.778 84 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 84 T C 1.282 176.018 174.700 0.060 0.000 1.050 84 T CA 1.488 63.617 62.100 0.049 0.000 1.137 84 T CB -0.169 68.720 68.868 0.034 0.000 0.860 84 T HN 0.541 nan 8.240 nan 0.000 0.468 85 E N 1.704 121.936 120.200 0.053 0.000 2.130 85 E HA -0.108 4.241 4.350 -0.002 0.000 0.196 85 E C 1.871 178.525 176.600 0.090 0.000 0.998 85 E CA 1.343 57.778 56.400 0.058 0.000 0.806 85 E CB -0.427 29.295 29.700 0.037 0.000 0.738 85 E HN 0.597 nan 8.360 nan 0.000 0.459 86 D N 0.129 120.601 120.400 0.121 0.000 2.378 86 D HA -0.036 4.603 4.640 -0.002 0.000 0.227 86 D C -0.120 176.321 176.300 0.236 0.000 1.012 86 D CA 0.512 54.640 54.000 0.214 0.000 0.905 86 D CB -0.234 40.747 40.800 0.302 0.000 0.895 86 D HN 0.064 nan 8.370 nan 0.000 0.532 87 T N 1.329 115.971 114.554 0.147 0.000 2.817 87 T HA 0.457 4.806 4.350 -0.002 0.000 0.295 87 T C 0.341 175.105 174.700 0.107 0.000 0.958 87 T CA -0.004 62.167 62.100 0.118 0.000 1.157 87 T CB 1.026 69.937 68.868 0.072 0.000 0.898 87 T HN 0.183 nan 8.240 nan 0.000 0.536 88 A N 3.345 126.231 122.820 0.111 0.000 2.428 88 A HA 0.643 4.962 4.320 -0.002 0.000 0.304 88 A C -1.664 175.874 177.584 -0.078 0.000 1.085 88 A CA -1.000 51.039 52.037 0.003 0.000 0.605 88 A CB 0.332 19.332 19.000 0.000 0.000 1.393 88 A HN 0.548 nan 8.150 nan 0.000 0.541 89 F N -0.446 119.504 119.950 -0.000 0.000 2.370 89 F HA 0.659 5.185 4.527 -0.002 0.000 0.324 89 F C -0.257 175.395 175.800 -0.246 0.000 1.116 89 F CA 0.650 58.613 58.000 -0.061 0.000 1.123 89 F CB 0.927 39.865 39.000 -0.103 0.000 1.238 89 F HN 0.421 nan 8.300 nan 0.000 0.536 90 Y N 1.119 121.344 120.300 -0.125 0.000 2.386 90 Y HA 0.486 5.035 4.550 -0.001 0.000 0.334 90 Y C -1.138 174.747 175.900 -0.026 0.000 1.002 90 Y CA -0.969 57.151 58.100 0.034 0.000 1.068 90 Y CB 1.448 39.942 38.460 0.056 0.000 1.203 90 Y HN 0.317 nan 8.280 nan 0.000 0.443 91 F N 2.189 122.509 119.950 0.616 0.000 2.532 91 F HA 0.592 5.118 4.527 -0.001 0.000 0.321 91 F C -0.114 175.789 175.800 0.171 0.000 1.089 91 F CA -1.302 56.963 58.000 0.443 0.000 0.926 91 F CB 1.269 40.557 39.000 0.480 0.000 1.168 91 F HN 0.498 nan 8.300 nan 0.000 0.459 92 c N 1.577 120.141 118.600 -0.059 0.000 2.295 92 c HA 0.943 5.512 4.570 -0.002 0.000 0.331 92 c C 0.061 173.960 174.090 -0.319 0.000 1.280 92 c CA -0.533 55.439 56.329 -0.594 0.000 1.746 92 c CB -0.412 41.547 42.510 -0.919 0.000 2.328 92 c HN 1.002 nan 8.230 nan 0.000 0.521 93 A N 4.143 126.736 122.820 -0.379 0.000 2.311 93 A HA 0.824 5.143 4.320 -0.002 0.000 0.334 93 A C -0.415 177.011 177.584 -0.263 0.000 1.139 93 A CA -0.679 51.045 52.037 -0.522 0.000 0.830 93 A CB 0.897 19.357 19.000 -0.901 0.000 1.234 93 A HN 1.030 nan 8.150 nan 0.000 0.483 94 K N 1.047 121.272 120.400 -0.292 0.000 2.270 94 K HA 0.453 4.772 4.320 -0.002 0.000 0.255 94 K C -1.905 174.635 176.600 -0.101 0.000 0.936 94 K CA -0.495 55.705 56.287 -0.147 0.000 0.809 94 K CB 1.444 33.799 32.500 -0.242 0.000 1.131 94 K HN 0.689 nan 8.250 nan 0.000 0.427 95 D N 3.178 123.585 120.400 0.012 0.000 2.646 95 D HA 0.218 4.857 4.640 -0.002 0.000 0.245 95 D C 0.227 176.542 176.300 0.025 0.000 1.099 95 D CA -0.414 53.608 54.000 0.038 0.000 0.849 95 D CB 1.935 42.846 40.800 0.185 0.000 1.448 95 D HN 0.577 nan 8.370 nan 0.000 0.489 96 K N 1.385 121.789 120.400 0.006 0.000 2.152 96 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 96 K C 1.177 177.785 176.600 0.013 0.000 1.048 96 K CA 1.059 57.349 56.287 0.005 0.000 0.933 96 K CB 0.020 32.516 32.500 -0.007 0.000 0.721 96 K HN 0.703 nan 8.250 nan 0.000 0.447 97 G N 1.419 110.238 108.800 0.030 0.000 2.194 97 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.236 97 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.236 97 G C -0.398 174.518 174.900 0.027 0.000 0.987 97 G CA 0.040 45.164 45.100 0.040 0.000 0.635 97 G HN 0.286 nan 8.290 nan 0.000 0.520 98 D N 0.661 121.068 120.400 0.012 0.000 2.844 98 D HA 0.295 4.934 4.640 -0.002 0.000 0.217 98 D C 1.154 177.461 176.300 0.010 0.000 1.121 98 D CA 1.943 55.945 54.000 0.004 0.000 0.829 98 D CB 0.478 41.278 40.800 -0.001 0.000 1.194 98 D HN 1.184 nan 8.370 nan 0.000 0.513 99 S N -0.393 115.310 115.700 0.005 0.000 2.514 99 S HA 0.209 4.678 4.470 -0.002 0.000 0.193 99 S C -0.652 173.951 174.600 0.004 0.000 0.790 99 S CA -0.809 57.396 58.200 0.010 0.000 0.958 99 S CB -0.642 62.572 63.200 0.023 0.000 1.696 99 S HN 0.180 nan 8.310 nan 0.000 0.514 100 M N 3.147 122.662 119.600 -0.142 0.000 2.113 100 M HA 0.440 4.919 4.480 -0.002 0.000 0.352 100 M C 0.072 176.329 176.300 -0.071 0.000 1.170 100 M CA -0.251 54.911 55.300 -0.229 0.000 1.053 100 M CB 0.857 33.120 32.600 -0.563 0.000 1.601 100 M HN 0.328 nan 8.290 nan 0.000 0.459 101 D N 0.908 121.248 120.400 -0.100 0.000 2.593 101 D HA 0.371 5.010 4.640 -0.002 0.000 0.241 101 D C -0.247 176.019 176.300 -0.055 0.000 1.257 101 D CA -0.273 53.712 54.000 -0.025 0.000 0.828 101 D CB 0.344 41.122 40.800 -0.036 0.000 1.049 101 D HN 0.706 nan 8.370 nan 0.000 0.490 102 G N 0.353 109.076 108.800 -0.129 0.000 2.269 102 G HA2 0.385 4.344 3.960 -0.002 0.000 0.297 102 G HA3 0.385 4.344 3.960 -0.002 0.000 0.297 102 G C -1.804 172.979 174.900 -0.195 0.000 1.340 102 G CA -1.027 44.002 45.100 -0.119 0.000 1.240 102 G HN -0.014 nan 8.290 nan 0.000 0.596 103 W N 1.449 122.714 121.300 -0.057 0.000 2.639 103 W HA 0.728 5.388 4.660 -0.002 0.000 0.347 103 W C 0.683 177.228 176.519 0.044 0.000 1.067 103 W CA -0.289 57.046 57.345 -0.016 0.000 1.218 103 W CB 2.316 31.734 29.460 -0.070 0.000 1.393 103 W HN 0.751 nan 8.180 nan 0.000 0.557 104 G N 0.714 109.731 108.800 0.360 0.000 2.521 104 G HA2 0.288 4.247 3.960 -0.002 0.000 0.323 104 G HA3 0.288 4.247 3.960 -0.002 0.000 0.323 104 G C 0.118 175.288 174.900 0.450 0.000 1.211 104 G CA -0.605 44.682 45.100 0.311 0.000 0.979 104 G HN 0.532 nan 8.290 nan 0.000 0.490 105 K N -1.050 119.540 120.400 0.317 0.000 2.186 105 K HA 0.322 4.641 4.320 -0.002 0.000 0.202 105 K C 1.127 177.887 176.600 0.266 0.000 1.052 105 K CA 1.140 57.613 56.287 0.311 0.000 0.965 105 K CB -0.172 32.435 32.500 0.177 0.000 0.746 105 K HN 1.164 nan 8.250 nan 0.000 0.457 106 G N -0.807 108.084 108.800 0.151 0.000 2.661 106 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.685 106 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.685 106 G C -0.829 174.093 174.900 0.037 0.000 1.298 106 G CA -0.391 44.667 45.100 -0.071 0.000 0.855 106 G HN 0.130 nan 8.290 nan 0.000 0.560 107 T N -0.351 114.237 114.554 0.057 0.000 2.900 107 T HA 0.737 5.086 4.350 -0.002 0.000 0.295 107 T C 0.172 174.906 174.700 0.057 0.000 1.044 107 T CA 0.461 62.605 62.100 0.074 0.000 0.995 107 T CB 1.488 70.386 68.868 0.049 0.000 1.072 107 T HN 0.992 nan 8.240 nan 0.000 0.473 108 T N 2.840 117.385 114.554 -0.015 0.000 2.845 108 T HA 0.575 4.924 4.350 -0.002 0.000 0.288 108 T C -0.520 174.091 174.700 -0.148 0.000 0.980 108 T CA -0.441 61.545 62.100 -0.189 0.000 1.071 108 T CB 1.054 69.752 68.868 -0.282 0.000 0.941 108 T HN 0.393 nan 8.240 nan 0.000 0.487 109 V N 3.763 123.597 119.914 -0.133 0.000 2.487 109 V HA 0.491 4.611 4.120 -0.002 0.000 0.298 109 V C -0.046 176.005 176.094 -0.071 0.000 1.028 109 V CA -0.658 61.584 62.300 -0.096 0.000 0.860 109 V CB 2.038 33.808 31.823 -0.088 0.000 0.991 109 V HN 1.014 nan 8.190 nan 0.000 0.427 110 T N 4.434 118.956 114.554 -0.053 0.000 2.809 110 T HA 0.545 4.894 4.350 -0.002 0.000 0.284 110 T C -0.538 174.191 174.700 0.049 0.000 0.992 110 T CA -0.424 61.674 62.100 -0.004 0.000 0.957 110 T CB 1.581 70.438 68.868 -0.018 0.000 0.942 110 T HN 0.293 nan 8.240 nan 0.000 0.439 111 V N 3.102 123.060 119.914 0.074 0.000 2.325 111 V HA 0.708 4.827 4.120 -0.002 0.000 0.280 111 V C -0.090 176.065 176.094 0.101 0.000 1.016 111 V CA -0.452 61.893 62.300 0.075 0.000 0.818 111 V CB 1.022 32.878 31.823 0.055 0.000 1.019 111 V HN 0.913 nan 8.190 nan 0.000 0.434 112 S N 2.649 118.427 115.700 0.130 0.000 2.556 112 S HA 0.501 4.970 4.470 -0.002 0.000 0.271 112 S C 0.569 175.161 174.600 -0.014 0.000 1.135 112 S CA 0.113 58.372 58.200 0.099 0.000 0.858 112 S CB 2.285 65.653 63.200 0.280 0.000 1.114 112 S HN 0.802 nan 8.310 nan 0.000 0.468 113 S N 1.663 117.308 115.700 -0.092 0.000 2.582 113 S HA 0.566 5.035 4.470 -0.002 0.000 0.234 113 S C 0.501 174.960 174.600 -0.236 0.000 0.961 113 S CA -0.117 58.008 58.200 -0.126 0.000 0.953 113 S CB -0.041 63.109 63.200 -0.084 0.000 0.800 113 S HN 0.959 nan 8.310 nan 0.000 0.471 114 A N 1.311 123.855 122.820 -0.459 0.000 2.293 114 A HA 0.756 5.075 4.320 -0.002 0.000 0.302 114 A C 0.193 177.370 177.584 -0.678 0.000 1.119 114 A CA -0.570 51.056 52.037 -0.685 0.000 0.823 114 A CB 0.727 19.053 19.000 -1.123 0.000 1.097 114 A HN 0.356 nan 8.150 nan 0.000 0.491 115 S N 0.543 115.995 115.700 -0.414 0.000 2.475 115 S HA 0.507 4.976 4.470 -0.002 0.000 0.298 115 S C 0.426 174.994 174.600 -0.052 0.000 1.119 115 S CA -0.086 58.002 58.200 -0.187 0.000 1.085 115 S CB 1.260 64.407 63.200 -0.088 0.000 1.028 115 S HN 1.135 nan 8.310 nan 0.000 0.489 116 T N 0.960 115.596 114.554 0.137 0.000 2.903 116 T HA 0.108 4.457 4.350 -0.002 0.000 0.299 116 T C -0.372 174.467 174.700 0.231 0.000 1.041 116 T CA 0.048 62.331 62.100 0.304 0.000 1.138 116 T CB -0.133 68.870 68.868 0.225 0.000 1.040 116 T HN 0.722 nan 8.240 nan 0.000 0.524 117 K N 2.138 122.746 120.400 0.346 0.000 2.557 117 K HA 0.544 4.863 4.320 -0.002 0.000 0.261 117 K C 0.143 176.965 176.600 0.370 0.000 0.932 117 K CA -0.722 55.726 56.287 0.268 0.000 0.829 117 K CB 1.594 34.200 32.500 0.176 0.000 1.358 117 K HN 0.905 nan 8.250 nan 0.000 0.430 118 G N 2.686 111.649 108.800 0.272 0.000 2.606 118 G HA2 0.399 4.358 3.960 -0.002 0.000 0.252 118 G HA3 0.399 4.358 3.960 -0.002 0.000 0.252 118 G C -2.480 172.501 174.900 0.135 0.000 1.206 118 G CA -0.955 44.308 45.100 0.271 0.000 0.861 118 G HN 0.458 nan 8.290 nan 0.000 0.561 119 P HA 0.327 nan 4.420 nan 0.000 0.296 119 P C -0.616 176.645 177.300 -0.066 0.000 1.301 119 P CA -0.560 62.533 63.100 -0.011 0.000 0.862 119 P CB 1.927 33.528 31.700 -0.164 0.000 1.046 120 S N 1.108 116.758 115.700 -0.082 0.000 2.523 120 S HA 0.296 4.765 4.470 -0.002 0.000 0.275 120 S C 0.221 174.600 174.600 -0.369 0.000 1.281 120 S CA -0.445 57.595 58.200 -0.266 0.000 1.050 120 S CB 0.254 63.280 63.200 -0.290 0.000 0.937 120 S HN 0.220 nan 8.310 nan 0.000 0.492 121 V N 5.089 124.732 119.914 -0.453 0.000 2.284 121 V HA 0.390 4.509 4.120 -0.002 0.000 0.274 121 V C -0.744 175.142 176.094 -0.348 0.000 1.023 121 V CA -0.597 61.519 62.300 -0.307 0.000 0.808 121 V CB -0.500 31.210 31.823 -0.187 0.000 1.035 121 V HN 0.679 nan 8.190 nan 0.000 0.445 122 F N 5.909 125.871 119.950 0.020 0.000 2.377 122 F HA 0.593 5.119 4.527 -0.002 0.000 0.328 122 F C -1.861 173.963 175.800 0.040 0.000 1.094 122 F CA -2.695 55.322 58.000 0.028 0.000 1.093 122 F CB 1.023 40.041 39.000 0.030 0.000 1.214 122 F HN 0.254 nan 8.300 nan 0.000 0.518 123 P HA 0.275 nan 4.420 nan 0.000 0.293 123 P C -1.050 176.342 177.300 0.153 0.000 1.300 123 P CA -0.181 63.021 63.100 0.170 0.000 0.792 123 P CB 1.126 32.909 31.700 0.139 0.000 0.925 124 L N 3.165 124.479 121.223 0.151 0.000 2.288 124 L HA 0.531 4.870 4.340 -0.002 0.000 0.283 124 L C 0.740 177.663 176.870 0.088 0.000 1.072 124 L CA -0.548 54.359 54.840 0.112 0.000 0.862 124 L CB 0.687 42.817 42.059 0.118 0.000 1.245 124 L HN 0.375 nan 8.230 nan 0.000 0.432 125 A N 5.478 128.335 122.820 0.061 0.000 2.306 125 A HA 0.863 5.182 4.320 -0.002 0.000 0.330 125 A C -2.026 175.563 177.584 0.009 0.000 1.146 125 A CA -1.256 50.802 52.037 0.035 0.000 0.827 125 A CB 0.403 19.427 19.000 0.041 0.000 1.178 125 A HN 0.467 nan 8.150 nan 0.000 0.490 135 T N -2.304 112.238 114.554 -0.020 0.000 2.883 135 T HA 0.909 5.258 4.350 -0.002 0.000 0.296 135 T C -0.520 174.157 174.700 -0.038 0.000 1.117 135 T CA -0.294 61.789 62.100 -0.029 0.000 1.006 135 T CB 2.643 71.494 68.868 -0.029 0.000 1.191 135 T HN 1.430 nan 8.240 nan 0.000 0.508 136 A N 0.323 123.108 122.820 -0.057 0.000 2.539 136 A HA 0.948 5.267 4.320 -0.002 0.000 0.296 136 A C -0.703 176.822 177.584 -0.099 0.000 1.073 136 A CA -0.739 51.257 52.037 -0.068 0.000 0.700 136 A CB 1.407 20.364 19.000 -0.072 0.000 1.296 136 A HN 1.681 nan 8.150 nan 0.000 0.405 137 A N 0.892 123.662 122.820 -0.082 0.000 2.342 137 A HA 0.849 5.168 4.320 -0.002 0.000 0.323 137 A C -0.771 176.759 177.584 -0.091 0.000 1.125 137 A CA -0.429 51.554 52.037 -0.089 0.000 0.785 137 A CB 0.568 19.548 19.000 -0.034 0.000 1.221 137 A HN 2.048 nan 8.150 nan 0.000 0.463 138 L N -0.346 120.798 121.223 -0.133 0.000 2.479 138 L HA 1.085 5.424 4.340 -0.002 0.000 0.255 138 L C 0.057 176.914 176.870 -0.023 0.000 1.026 138 L CA 0.021 54.811 54.840 -0.083 0.000 0.842 138 L CB 1.392 43.359 42.059 -0.153 0.000 1.444 138 L HN 1.384 nan 8.230 nan 0.000 0.409 139 G N -1.230 107.669 108.800 0.164 0.000 2.435 139 G HA2 0.519 4.478 3.960 -0.002 0.000 0.296 139 G HA3 0.519 4.478 3.960 -0.002 0.000 0.296 139 G C -1.812 173.332 174.900 0.407 0.000 1.240 139 G CA -0.181 45.174 45.100 0.425 0.000 0.872 139 G HN 0.842 nan 8.290 nan 0.000 0.480 140 c N -0.696 118.121 118.600 0.363 0.000 2.529 140 c HA 0.771 5.340 4.570 -0.002 0.000 0.329 140 c C -0.323 173.868 174.090 0.168 0.000 1.194 140 c CA -0.421 56.021 56.329 0.188 0.000 1.779 140 c CB 1.083 43.617 42.510 0.040 0.000 2.322 140 c HN 0.713 nan 8.230 nan 0.000 0.500 141 L N 3.221 124.536 121.223 0.154 0.000 2.387 141 L HA 0.491 4.830 4.340 -0.002 0.000 0.259 141 L C -0.510 176.443 176.870 0.138 0.000 1.050 141 L CA 0.193 55.134 54.840 0.168 0.000 0.922 141 L CB 0.512 42.703 42.059 0.220 0.000 1.280 141 L HN 0.537 nan 8.230 nan 0.000 0.449 142 V N 5.292 125.254 119.914 0.080 0.000 2.381 142 V HA 0.246 4.366 4.120 -0.002 0.000 0.257 142 V C 0.381 176.549 176.094 0.123 0.000 1.057 142 V CA -0.234 62.078 62.300 0.020 0.000 1.013 142 V CB -0.301 31.469 31.823 -0.089 0.000 1.069 142 V HN 0.777 nan 8.190 nan 0.000 0.484 143 K N 2.808 123.300 120.400 0.153 0.000 2.328 143 K HA 0.624 4.943 4.320 -0.002 0.000 0.246 143 K C -1.012 175.722 176.600 0.223 0.000 0.955 143 K CA -0.864 55.557 56.287 0.223 0.000 0.817 143 K CB 1.863 34.496 32.500 0.222 0.000 1.208 143 K HN 0.321 nan 8.250 nan 0.000 0.432 144 D N 1.330 121.859 120.400 0.215 0.000 4.044 144 D HA -0.184 4.455 4.640 -0.002 0.000 0.242 144 D C -1.373 175.069 176.300 0.237 0.000 1.076 144 D CA 1.557 55.652 54.000 0.159 0.000 1.171 144 D CB -1.121 39.752 40.800 0.122 0.000 0.866 144 D HN 0.659 nan 8.370 nan 0.000 0.413 145 Y N -0.748 119.595 120.300 0.070 0.000 2.670 145 Y HA 0.808 5.357 4.550 -0.002 0.000 0.334 145 Y C -1.583 174.476 175.900 0.266 0.000 1.185 145 Y CA -1.625 56.500 58.100 0.041 0.000 1.053 145 Y CB 1.651 39.955 38.460 -0.260 0.000 1.298 145 Y HN 0.093 nan 8.280 nan 0.000 0.459 146 F N 2.907 122.965 119.950 0.179 0.000 2.660 146 F HA 0.593 5.119 4.527 -0.002 0.000 0.320 146 F C -3.042 172.969 175.800 0.351 0.000 1.099 146 F CA -1.494 56.640 58.000 0.224 0.000 1.061 146 F CB 2.250 41.312 39.000 0.103 0.000 1.300 146 F HN 0.461 nan 8.300 nan 0.000 0.479 147 P HA 0.293 nan 4.420 nan 0.000 0.344 147 P C -1.032 176.175 177.300 -0.154 0.000 1.282 147 P CA -0.213 62.537 63.100 -0.583 0.000 0.769 147 P CB 1.154 32.410 31.700 -0.740 0.000 1.561 148 E N -0.053 119.892 120.200 -0.425 0.000 2.392 148 E HA 0.267 4.616 4.350 -0.002 0.000 0.256 148 E C -1.814 174.763 176.600 -0.038 0.000 1.145 148 E CA -0.878 55.380 56.400 -0.236 0.000 0.929 148 E CB -0.497 28.941 29.700 -0.436 0.000 0.998 148 E HN 0.426 nan 8.360 nan 0.000 0.442 149 P HA 0.392 nan 4.420 nan 0.000 0.295 149 P C -1.291 176.074 177.300 0.108 0.000 1.303 149 P CA -0.739 62.394 63.100 0.055 0.000 0.907 149 P CB 1.425 33.129 31.700 0.006 0.000 1.322 150 V N -0.500 119.410 119.914 -0.006 0.000 2.709 150 V HA 0.670 4.789 4.120 -0.002 0.000 0.308 150 V C -0.452 175.582 176.094 -0.101 0.000 1.062 150 V CA -0.253 61.968 62.300 -0.131 0.000 0.901 150 V CB 1.746 33.244 31.823 -0.542 0.000 1.003 150 V HN 0.965 nan 8.190 nan 0.000 0.425 151 T N 3.648 118.153 114.554 -0.082 0.000 2.952 151 T HA 0.876 5.225 4.350 -0.002 0.000 0.286 151 T C -0.788 173.856 174.700 -0.094 0.000 1.024 151 T CA -0.587 61.472 62.100 -0.068 0.000 1.029 151 T CB 1.792 70.633 68.868 -0.045 0.000 1.094 151 T HN 0.845 nan 8.240 nan 0.000 0.515 152 V N 1.220 121.086 119.914 -0.080 0.000 3.087 152 V HA 0.865 4.984 4.120 -0.002 0.000 0.306 152 V C -0.370 175.666 176.094 -0.097 0.000 1.187 152 V CA -0.562 61.665 62.300 -0.121 0.000 0.999 152 V CB 2.101 33.865 31.823 -0.098 0.000 1.049 152 V HN 1.464 nan 8.190 nan 0.000 0.431 153 S N 0.828 116.405 115.700 -0.204 0.000 2.672 153 S HA 0.822 5.291 4.470 -0.002 0.000 0.271 153 S C -2.422 171.987 174.600 -0.318 0.000 1.171 153 S CA -0.825 57.317 58.200 -0.098 0.000 0.817 153 S CB 1.771 64.950 63.200 -0.035 0.000 1.150 153 S HN 0.595 nan 8.310 nan 0.000 0.478 154 W N 0.618 121.926 121.300 0.013 0.000 2.883 154 W HA 0.575 5.234 4.660 -0.001 0.000 0.335 154 W C -0.406 176.111 176.519 -0.004 0.000 1.083 154 W CA -0.252 57.106 57.345 0.022 0.000 1.233 154 W CB 1.018 30.512 29.460 0.057 0.000 1.412 154 W HN 0.871 nan 8.180 nan 0.000 0.490 155 N N 1.461 120.272 118.700 0.185 0.000 2.716 155 N HA -0.240 4.499 4.740 -0.002 0.000 0.250 155 N C -0.053 175.484 175.510 0.044 0.000 1.033 155 N CA 1.650 54.748 53.050 0.081 0.000 0.727 155 N CB -1.683 36.836 38.487 0.053 0.000 0.950 155 N HN 0.501 nan 8.380 nan 0.000 0.541 156 S N -2.337 113.375 115.700 0.022 0.000 3.711 156 S HA -0.054 4.415 4.470 -0.002 0.000 0.374 156 S C 1.355 175.968 174.600 0.022 0.000 0.969 156 S CA 1.556 59.759 58.200 0.005 0.000 1.198 156 S CB -1.594 61.604 63.200 -0.003 0.000 0.903 156 S HN 1.633 nan 8.310 nan 0.000 0.493 157 G N -0.357 108.471 108.800 0.047 0.000 2.189 157 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.267 157 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.267 157 G C 0.996 175.930 174.900 0.056 0.000 0.975 157 G CA 1.101 46.234 45.100 0.056 0.000 0.644 157 G HN 1.714 nan 8.290 nan 0.000 0.537 158 A N -0.808 122.044 122.820 0.054 0.000 1.872 158 A HA 0.470 4.789 4.320 -0.002 0.000 0.214 158 A C 1.371 178.980 177.584 0.041 0.000 1.187 158 A CA 1.637 53.695 52.037 0.035 0.000 0.614 158 A CB -0.040 18.971 19.000 0.018 0.000 0.826 158 A HN 1.310 nan 8.150 nan 0.000 0.442 159 L N 1.303 122.570 121.223 0.073 0.000 2.278 159 L HA 0.385 4.724 4.340 -0.002 0.000 0.287 159 L C 1.062 177.984 176.870 0.086 0.000 1.072 159 L CA 1.095 55.972 54.840 0.062 0.000 0.819 159 L CB 1.057 43.150 42.059 0.057 0.000 1.176 159 L HN 0.396 nan 8.230 nan 0.000 0.435 160 T N -1.289 113.293 114.554 0.047 0.000 3.028 160 T HA 0.120 4.469 4.350 -0.002 0.000 0.250 160 T C 0.677 175.388 174.700 0.018 0.000 0.979 160 T CA 0.438 62.566 62.100 0.047 0.000 1.004 160 T CB -0.321 68.571 68.868 0.039 0.000 1.120 160 T HN 0.594 nan 8.240 nan 0.000 0.482 161 S N 1.425 117.129 115.700 0.006 0.000 2.509 161 S HA 0.481 4.950 4.470 -0.002 0.000 0.287 161 S C 1.510 176.097 174.600 -0.020 0.000 1.248 161 S CA 0.150 58.347 58.200 -0.004 0.000 1.089 161 S CB -0.137 63.061 63.200 -0.003 0.000 0.900 161 S HN 1.582 nan 8.310 nan 0.000 0.496 162 G N 1.807 110.593 108.800 -0.023 0.000 2.176 162 G HA2 -0.226 3.734 3.960 -0.002 0.000 0.232 162 G HA3 -0.226 3.734 3.960 -0.002 0.000 0.232 162 G C -0.018 174.848 174.900 -0.055 0.000 0.986 162 G CA -0.173 44.902 45.100 -0.042 0.000 0.643 162 G HN 1.169 nan 8.290 nan 0.000 0.522 163 V N 0.769 120.659 119.914 -0.040 0.000 2.546 163 V HA 0.631 4.750 4.120 -0.002 0.000 0.284 163 V C 0.152 176.276 176.094 0.050 0.000 1.050 163 V CA -0.083 62.200 62.300 -0.028 0.000 0.981 163 V CB 1.530 33.362 31.823 0.015 0.000 0.990 163 V HN 0.510 nan 8.190 nan 0.000 0.474 164 H N 1.944 120.963 119.070 -0.085 0.000 3.177 164 H HA 0.417 4.972 4.556 -0.002 0.000 0.314 164 H C -0.408 174.776 175.328 -0.241 0.000 1.059 164 H CA -0.195 55.735 56.048 -0.197 0.000 1.515 164 H CB 1.102 30.666 29.762 -0.330 0.000 1.672 164 H HN 0.666 nan 8.280 nan 0.000 0.514 165 T N 5.887 120.150 114.554 -0.484 0.000 2.794 165 T HA 0.184 4.533 4.350 -0.002 0.000 0.296 165 T C 0.095 174.465 174.700 -0.549 0.000 0.949 165 T CA -0.019 61.889 62.100 -0.320 0.000 1.101 165 T CB -0.070 68.730 68.868 -0.113 0.000 0.905 165 T HN 0.302 nan 8.240 nan 0.000 0.516 166 F N 3.218 123.066 119.950 -0.171 0.000 2.368 166 F HA 0.395 4.921 4.527 -0.002 0.000 0.315 166 F C -1.444 174.346 175.800 -0.016 0.000 1.145 166 F CA -2.141 55.809 58.000 -0.082 0.000 1.095 166 F CB 0.213 39.246 39.000 0.055 0.000 1.286 166 F HN 0.371 nan 8.300 nan 0.000 0.530 167 P HA 0.221 nan 4.420 nan 0.000 0.272 167 P C -1.460 175.954 177.300 0.190 0.000 1.230 167 P CA -0.418 62.795 63.100 0.188 0.000 0.788 167 P CB 0.539 32.352 31.700 0.189 0.000 0.949 168 A N 2.111 125.024 122.820 0.156 0.000 2.289 168 A HA 0.411 4.731 4.320 -0.002 0.000 0.298 168 A C 0.027 177.719 177.584 0.181 0.000 1.208 168 A CA -0.508 51.639 52.037 0.185 0.000 0.845 168 A CB 0.220 19.328 19.000 0.180 0.000 1.125 168 A HN 0.441 nan 8.150 nan 0.000 0.517 169 V N 3.151 123.165 119.914 0.166 0.000 3.083 169 V HA 0.486 4.605 4.120 -0.002 0.000 0.306 169 V C -0.388 175.791 176.094 0.141 0.000 1.077 169 V CA -0.475 61.903 62.300 0.130 0.000 1.073 169 V CB 1.495 33.365 31.823 0.079 0.000 1.081 169 V HN 0.854 nan 8.190 nan 0.000 0.474 170 L N 4.304 125.571 121.223 0.072 0.000 2.325 170 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 170 L C 0.101 176.927 176.870 -0.074 0.000 1.004 170 L CA 0.078 54.890 54.840 -0.047 0.000 0.823 170 L CB 1.501 43.537 42.059 -0.039 0.000 1.236 170 L HN 0.681 nan 8.230 nan 0.000 0.415 171 Q N 1.437 121.162 119.800 -0.126 0.000 2.526 171 Q HA 0.096 4.435 4.340 -0.002 0.000 0.207 171 Q C 0.701 176.656 176.000 -0.074 0.000 1.078 171 Q CA 0.195 55.951 55.803 -0.078 0.000 1.041 171 Q CB 0.836 29.529 28.738 -0.075 0.000 1.228 171 Q HN 0.738 nan 8.270 nan 0.000 0.603 172 S N -0.431 115.240 115.700 -0.050 0.000 2.593 172 S HA -0.030 4.439 4.470 -0.002 0.000 0.217 172 S C 1.225 175.794 174.600 -0.052 0.000 0.966 172 S CA 0.693 58.867 58.200 -0.043 0.000 0.914 172 S CB 0.057 63.241 63.200 -0.027 0.000 0.776 172 S HN 0.565 nan 8.310 nan 0.000 0.523 173 S N -0.583 115.078 115.700 -0.066 0.000 2.511 173 S HA 0.427 4.896 4.470 -0.002 0.000 0.214 173 S C 1.451 175.989 174.600 -0.102 0.000 0.997 173 S CA 0.571 58.727 58.200 -0.072 0.000 0.908 173 S CB 0.084 63.248 63.200 -0.060 0.000 0.803 173 S HN 1.046 nan 8.310 nan 0.000 0.504 174 G N 1.010 109.733 108.800 -0.129 0.000 2.131 174 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.223 174 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.223 174 G C -0.227 174.547 174.900 -0.209 0.000 0.990 174 G CA 0.097 45.103 45.100 -0.157 0.000 0.671 174 G HN 0.494 nan 8.290 nan 0.000 0.521 175 L N -0.116 120.966 121.223 -0.235 0.000 2.331 175 L HA 0.666 5.005 4.340 -0.002 0.000 0.275 175 L C 0.533 177.150 176.870 -0.421 0.000 1.022 175 L CA -1.387 53.306 54.840 -0.245 0.000 0.812 175 L CB 1.138 43.151 42.059 -0.077 0.000 1.257 175 L HN 0.125 nan 8.230 nan 0.000 0.435 176 Y N 0.163 120.252 120.300 -0.353 0.000 2.392 176 Y HA 0.510 5.059 4.550 -0.002 0.000 0.323 176 Y C 0.507 176.267 175.900 -0.234 0.000 1.291 176 Y CA -0.282 57.529 58.100 -0.482 0.000 1.345 176 Y CB 1.657 39.524 38.460 -0.988 0.000 1.320 176 Y HN 0.497 nan 8.280 nan 0.000 0.518 177 S N 0.575 116.409 115.700 0.223 0.000 2.588 177 S HA 0.775 5.244 4.470 -0.002 0.000 0.269 177 S C -1.566 173.216 174.600 0.302 0.000 1.157 177 S CA -0.850 57.544 58.200 0.324 0.000 0.824 177 S CB 2.032 65.339 63.200 0.178 0.000 1.126 177 S HN 0.600 nan 8.310 nan 0.000 0.464 178 L N -1.782 119.587 121.223 0.243 0.000 2.925 178 L HA 0.997 5.336 4.340 -0.002 0.000 0.280 178 L C -0.993 175.973 176.870 0.160 0.000 0.981 178 L CA -0.671 54.283 54.840 0.190 0.000 1.040 178 L CB 0.649 42.837 42.059 0.214 0.000 1.614 178 L HN 0.622 nan 8.230 nan 0.000 0.353 179 S N -1.238 114.587 115.700 0.208 0.000 2.588 179 S HA 0.765 5.234 4.470 -0.002 0.000 0.269 179 S C -1.353 173.466 174.600 0.365 0.000 1.157 179 S CA -0.309 58.038 58.200 0.244 0.000 0.824 179 S CB 1.599 64.905 63.200 0.177 0.000 1.126 179 S HN 0.887 nan 8.310 nan 0.000 0.464 180 S N 1.595 117.513 115.700 0.363 0.000 2.620 180 S HA 0.508 4.977 4.470 -0.002 0.000 0.244 180 S C -0.952 173.913 174.600 0.442 0.000 1.192 180 S CA -0.435 58.004 58.200 0.398 0.000 1.148 180 S CB -0.021 63.414 63.200 0.391 0.000 1.106 180 S HN 0.508 nan 8.310 nan 0.000 0.474 181 V N 3.750 123.872 119.914 0.348 0.000 2.686 181 V HA 0.678 4.797 4.120 -0.002 0.000 0.295 181 V C 0.215 176.309 176.094 -0.001 0.000 1.057 181 V CA -0.633 61.787 62.300 0.200 0.000 1.012 181 V CB 1.568 33.553 31.823 0.269 0.000 1.006 181 V HN 0.628 nan 8.190 nan 0.000 0.477 182 V N 4.169 123.969 119.914 -0.190 0.000 2.498 182 V HA 0.457 4.576 4.120 -0.002 0.000 0.283 182 V C 0.117 176.063 176.094 -0.246 0.000 1.015 182 V CA -0.068 62.043 62.300 -0.315 0.000 0.867 182 V CB 1.923 33.319 31.823 -0.712 0.000 1.025 182 V HN 1.120 nan 8.190 nan 0.000 0.441 183 T N 4.624 119.094 114.554 -0.140 0.000 2.851 183 T HA 0.680 5.029 4.350 -0.002 0.000 0.298 183 T C -0.110 174.527 174.700 -0.105 0.000 0.977 183 T CA 0.153 62.186 62.100 -0.112 0.000 1.126 183 T CB 1.157 69.987 68.868 -0.063 0.000 0.916 183 T HN 1.613 nan 8.240 nan 0.000 0.529 184 V N -0.483 119.362 119.914 -0.114 0.000 3.159 184 V HA 0.788 4.907 4.120 -0.002 0.000 0.308 184 V C -2.973 173.095 176.094 -0.045 0.000 1.190 184 V CA -3.102 59.162 62.300 -0.061 0.000 1.037 184 V CB 1.779 33.574 31.823 -0.047 0.000 1.060 184 V HN 0.725 nan 8.190 nan 0.000 0.437 185 P HA 0.130 nan 4.420 nan 0.000 0.265 185 P C 0.693 177.989 177.300 -0.007 0.000 1.222 185 P CA 0.383 63.481 63.100 -0.003 0.000 0.767 185 P CB 1.020 32.728 31.700 0.014 0.000 0.801 186 S N 1.171 116.860 115.700 -0.020 0.000 2.727 186 S HA -0.052 4.417 4.470 -0.002 0.000 0.226 186 S C 1.273 175.870 174.600 -0.005 0.000 0.963 186 S CA 0.548 58.734 58.200 -0.022 0.000 0.950 186 S CB -0.888 62.296 63.200 -0.027 0.000 0.779 186 S HN 0.520 nan 8.310 nan 0.000 0.532 187 S N 0.804 116.508 115.700 0.006 0.000 2.505 187 S HA 0.095 4.564 4.470 -0.002 0.000 0.216 187 S C 1.422 176.036 174.600 0.023 0.000 1.018 187 S CA 0.177 58.384 58.200 0.012 0.000 0.911 187 S CB -0.379 62.826 63.200 0.009 0.000 0.818 187 S HN 0.591 nan 8.310 nan 0.000 0.497 188 S N 1.022 116.744 115.700 0.036 0.000 2.614 188 S HA 0.420 4.889 4.470 -0.002 0.000 0.230 188 S C 0.054 174.706 174.600 0.085 0.000 0.952 188 S CA -0.580 57.653 58.200 0.056 0.000 0.949 188 S CB -0.552 62.686 63.200 0.064 0.000 0.786 188 S HN 0.242 nan 8.310 nan 0.000 0.478 189 L N 1.949 123.212 121.223 0.067 0.000 2.395 189 L HA 0.632 4.971 4.340 -0.002 0.000 0.269 189 L C 1.461 178.370 176.870 0.065 0.000 1.133 189 L CA 1.497 56.384 54.840 0.078 0.000 0.812 189 L CB 0.312 42.389 42.059 0.030 0.000 1.125 189 L HN 0.445 nan 8.230 nan 0.000 0.452 190 G N 0.872 109.719 108.800 0.078 0.000 2.176 190 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 190 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 190 G C 0.621 175.553 174.900 0.053 0.000 0.979 190 G CA 0.717 45.852 45.100 0.059 0.000 0.641 190 G HN 0.876 nan 8.290 nan 0.000 0.530 191 T N -3.529 111.062 114.554 0.062 0.000 3.130 191 T HA 0.515 4.864 4.350 -0.002 0.000 0.288 191 T C 0.310 175.032 174.700 0.037 0.000 0.936 191 T CA 0.665 62.791 62.100 0.043 0.000 0.897 191 T CB 0.614 69.502 68.868 0.034 0.000 1.178 191 T HN 0.499 nan 8.240 nan 0.000 0.543 192 Q N 1.932 121.770 119.800 0.064 0.000 2.315 192 Q HA 0.527 4.866 4.340 -0.002 0.000 0.273 192 Q C -1.185 174.832 176.000 0.029 0.000 1.053 192 Q CA -0.848 54.956 55.803 0.003 0.000 0.817 192 Q CB 2.420 31.135 28.738 -0.040 0.000 1.326 192 Q HN 0.446 nan 8.270 nan 0.000 0.423 193 T N -1.290 113.225 114.554 -0.064 0.000 2.907 193 T HA 0.590 4.939 4.350 -0.002 0.000 0.284 193 T C -0.733 173.900 174.700 -0.111 0.000 1.004 193 T CA -0.413 61.702 62.100 0.024 0.000 1.063 193 T CB 0.569 69.457 68.868 0.034 0.000 0.992 193 T HN 0.406 nan 8.240 nan 0.000 0.483 194 Y N 1.300 121.684 120.300 0.140 0.000 2.363 194 Y HA 0.536 5.085 4.550 -0.002 0.000 0.325 194 Y C -0.130 175.989 175.900 0.365 0.000 0.984 194 Y CA -1.123 57.135 58.100 0.263 0.000 1.248 194 Y CB 1.184 39.760 38.460 0.193 0.000 1.116 194 Y HN 0.546 nan 8.280 nan 0.000 0.470 195 I N 3.234 124.060 120.570 0.426 0.000 2.362 195 I HA 0.245 4.414 4.170 -0.002 0.000 0.289 195 I C -0.480 175.544 176.117 -0.155 0.000 0.994 195 I CA -0.763 60.631 61.300 0.156 0.000 1.158 195 I CB 1.367 39.400 38.000 0.055 0.000 1.315 195 I HN 0.595 nan 8.210 nan 0.000 0.451 196 c N 6.648 124.963 118.600 -0.475 0.000 2.322 196 c HA 0.314 4.883 4.570 -0.002 0.000 0.343 196 c C 0.300 174.066 174.090 -0.541 0.000 1.190 196 c CA -0.614 55.109 56.329 -1.010 0.000 1.704 196 c CB -1.571 40.440 42.510 -0.831 0.000 2.293 196 c HN 0.760 nan 8.230 nan 0.000 0.523 197 N N 4.528 122.925 118.700 -0.504 0.000 2.469 197 N HA 0.389 5.128 4.740 -0.002 0.000 0.239 197 N C -0.659 174.701 175.510 -0.249 0.000 1.053 197 N CA -0.429 52.453 53.050 -0.281 0.000 0.937 197 N CB 1.182 39.554 38.487 -0.191 0.000 1.163 197 N HN 0.506 nan 8.380 nan 0.000 0.509 198 V N 2.255 122.046 119.914 -0.205 0.000 2.617 198 V HA 0.347 4.466 4.120 -0.002 0.000 0.298 198 V C 0.104 176.127 176.094 -0.117 0.000 1.048 198 V CA -0.643 61.554 62.300 -0.172 0.000 0.964 198 V CB 1.530 33.248 31.823 -0.175 0.000 1.004 198 V HN 0.670 nan 8.190 nan 0.000 0.466 199 N N 2.044 120.685 118.700 -0.098 0.000 2.607 199 N HA 0.169 4.908 4.740 -0.002 0.000 0.271 199 N C -1.013 174.492 175.510 -0.009 0.000 1.142 199 N CA -0.407 52.611 53.050 -0.054 0.000 0.810 199 N CB 0.794 39.249 38.487 -0.055 0.000 1.306 199 N HN 0.902 nan 8.380 nan 0.000 0.536 200 H N 2.624 121.625 119.070 -0.116 0.000 2.690 200 H HA 0.150 4.705 4.556 -0.001 0.000 0.289 200 H C 0.661 175.962 175.328 -0.044 0.000 1.089 200 H CA -0.061 55.928 56.048 -0.098 0.000 1.299 200 H CB 1.166 30.868 29.762 -0.101 0.000 1.405 200 H HN 0.448 nan 8.280 nan 0.000 0.463 201 K N 4.457 124.771 120.400 -0.143 0.000 2.243 201 K HA 0.069 4.388 4.320 -0.002 0.000 0.201 201 K C -1.212 175.244 176.600 -0.240 0.000 1.051 201 K CA -0.079 56.114 56.287 -0.158 0.000 0.970 201 K CB -0.117 32.338 32.500 -0.074 0.000 0.755 201 K HN 0.475 nan 8.250 nan 0.000 0.465 202 P HA 0.013 nan 4.420 nan 0.000 0.252 202 P C 0.002 177.121 177.300 -0.301 0.000 1.265 202 P CA 0.688 63.625 63.100 -0.271 0.000 0.775 202 P CB 0.402 32.001 31.700 -0.168 0.000 1.128 203 S N -1.278 114.190 115.700 -0.386 0.000 2.700 203 S HA 0.098 4.567 4.470 -0.002 0.000 0.272 203 S C 0.345 174.877 174.600 -0.114 0.000 1.052 203 S CA -0.063 58.018 58.200 -0.198 0.000 1.317 203 S CB -0.871 62.243 63.200 -0.143 0.000 1.212 203 S HN -0.005 nan 8.310 nan 0.000 0.675 204 N N 1.254 119.874 118.700 -0.134 0.000 2.741 204 N HA -0.120 4.619 4.740 -0.002 0.000 0.250 204 N C -0.755 174.727 175.510 -0.047 0.000 1.115 204 N CA 1.228 54.233 53.050 -0.075 0.000 0.724 204 N CB -1.652 36.804 38.487 -0.052 0.000 1.090 204 N HN 0.363 nan 8.380 nan 0.000 0.558 205 T N 0.416 114.948 114.554 -0.037 0.000 2.909 205 T HA 0.504 4.853 4.350 -0.002 0.000 0.286 205 T C 0.282 174.972 174.700 -0.017 0.000 1.002 205 T CA -0.282 61.815 62.100 -0.005 0.000 1.074 205 T CB 1.824 70.719 68.868 0.044 0.000 0.984 205 T HN 0.050 nan 8.240 nan 0.000 0.495 206 K N 1.925 122.307 120.400 -0.029 0.000 2.740 206 K HA 0.450 4.769 4.320 -0.002 0.000 0.246 206 K C -1.387 175.178 176.600 -0.058 0.000 1.021 206 K CA -0.480 55.779 56.287 -0.047 0.000 1.021 206 K CB 1.709 34.182 32.500 -0.045 0.000 1.233 206 K HN 0.306 nan 8.250 nan 0.000 0.497 207 V N 2.143 122.011 119.914 -0.077 0.000 2.481 207 V HA 0.303 4.422 4.120 -0.002 0.000 0.286 207 V C -0.361 175.669 176.094 -0.107 0.000 1.042 207 V CA -0.520 61.727 62.300 -0.089 0.000 0.928 207 V CB 1.557 33.317 31.823 -0.105 0.000 0.986 207 V HN 0.604 nan 8.190 nan 0.000 0.462 208 D N 3.830 124.175 120.400 -0.091 0.000 2.471 208 D HA 0.399 5.038 4.640 -0.002 0.000 0.245 208 D C -0.423 175.832 176.300 -0.075 0.000 1.116 208 D CA -0.499 53.443 54.000 -0.095 0.000 0.853 208 D CB 1.675 42.433 40.800 -0.069 0.000 1.123 208 D HN 0.261 nan 8.370 nan 0.000 0.540 209 K N 1.631 121.977 120.400 -0.091 0.000 2.244 209 K HA 0.400 4.719 4.320 -0.002 0.000 0.260 209 K C -0.047 176.555 176.600 0.005 0.000 0.951 209 K CA -0.661 55.602 56.287 -0.040 0.000 0.826 209 K CB 2.746 35.223 32.500 -0.039 0.000 1.108 209 K HN 0.283 nan 8.250 nan 0.000 0.433 210 R N 1.978 122.509 120.500 0.051 0.000 2.312 210 R HA 0.347 4.686 4.340 -0.002 0.000 0.311 210 R C -0.852 175.534 176.300 0.143 0.000 1.004 210 R CA -0.511 55.655 56.100 0.111 0.000 0.902 210 R CB 0.948 31.303 30.300 0.092 0.000 1.073 210 R HN 0.219 nan 8.270 nan 0.000 0.457 211 V N 5.413 125.459 119.914 0.220 0.000 2.347 211 V HA 0.240 4.359 4.120 -0.002 0.000 0.280 211 V C -0.323 175.861 176.094 0.151 0.000 1.021 211 V CA -0.447 61.968 62.300 0.193 0.000 0.847 211 V CB 1.168 33.142 31.823 0.252 0.000 0.990 211 V HN 0.877 nan 8.190 nan 0.000 0.444 212 E N 5.504 125.766 120.200 0.103 0.000 2.312 212 E HA 0.708 5.057 4.350 -0.002 0.000 0.267 212 E C -2.980 173.649 176.600 0.049 0.000 0.894 212 E CA -2.461 53.986 56.400 0.079 0.000 0.773 212 E CB 1.883 31.630 29.700 0.078 0.000 1.241 212 E HN 0.342 nan 8.360 nan 0.000 0.432 213 P HA 0.030 nan 4.420 nan 0.000 0.268 213 P C -0.913 176.401 177.300 0.023 0.000 1.208 213 P CA 0.002 63.113 63.100 0.018 0.000 0.777 213 P CB 0.482 32.190 31.700 0.013 0.000 0.875 214 K N 0.000 120.410 120.400 0.017 0.000 2.780 214 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 214 K CA 0.000 56.297 56.287 0.017 0.000 0.838 214 K CB 0.000 32.511 32.500 0.018 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543