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 2oqj_1_K DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.627 176.600 0.044 0.000 1.382 1 E CA 0.000 56.415 56.400 0.025 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 V N 2.459 122.385 119.914 0.020 0.000 2.540 2 V HA 0.114 4.235 4.120 0.000 0.000 0.297 2 V C -0.329 175.807 176.094 0.070 0.000 1.024 2 V CA 0.997 63.317 62.300 0.033 0.000 1.105 2 V CB 0.249 31.945 31.823 -0.213 0.000 0.938 2 V HN 0.245 nan 8.190 nan 0.000 0.482 3 Q N 4.249 124.154 119.800 0.174 0.000 2.389 3 Q HA 0.735 5.076 4.340 0.000 0.000 0.277 3 Q C -1.725 174.380 176.000 0.174 0.000 1.082 3 Q CA -0.887 54.997 55.803 0.135 0.000 0.810 3 Q CB 2.797 31.589 28.738 0.089 0.000 1.374 3 Q HN 0.530 nan 8.270 nan 0.000 0.422 4 L N 0.690 121.986 121.223 0.121 0.000 2.422 4 L HA 0.714 5.054 4.340 0.000 0.000 0.264 4 L C -1.215 175.699 176.870 0.073 0.000 0.984 4 L CA -0.810 54.078 54.840 0.081 0.000 0.819 4 L CB 2.244 44.338 42.059 0.058 0.000 1.330 4 L HN 0.366 nan 8.230 nan 0.000 0.410 5 V N 1.668 121.615 119.914 0.055 0.000 2.524 5 V HA 0.543 4.663 4.120 0.000 0.000 0.297 5 V C -0.879 175.268 176.094 0.088 0.000 1.035 5 V CA -0.264 62.082 62.300 0.077 0.000 0.867 5 V CB 1.859 33.725 31.823 0.071 0.000 1.004 5 V HN 0.811 nan 8.190 nan 0.000 0.426 6 E N 3.978 124.248 120.200 0.118 0.000 2.343 6 E HA 0.703 5.054 4.350 0.000 0.000 0.269 6 E C -0.173 176.503 176.600 0.126 0.000 1.047 6 E CA -0.111 56.393 56.400 0.173 0.000 0.874 6 E CB 1.513 31.372 29.700 0.265 0.000 1.033 6 E HN 0.874 nan 8.360 nan 0.000 0.409 7 S N -0.039 115.729 115.700 0.113 0.000 2.588 7 S HA 0.775 5.246 4.470 0.000 0.000 0.275 7 S C 0.477 175.087 174.600 0.016 0.000 1.130 7 S CA -0.486 57.745 58.200 0.053 0.000 0.855 7 S CB 1.808 65.028 63.200 0.033 0.000 1.116 7 S HN 0.965 nan 8.310 nan 0.000 0.472 8 G N -0.279 108.510 108.800 -0.018 0.000 2.159 8 G HA2 0.118 4.078 3.960 0.000 0.000 0.170 8 G HA3 0.118 4.078 3.960 0.000 0.000 0.170 8 G C 0.579 175.425 174.900 -0.089 0.000 1.007 8 G CA -0.040 45.023 45.100 -0.061 0.000 0.672 8 G HN 1.358 nan 8.290 nan 0.000 0.507 9 G N -0.558 108.205 108.800 -0.061 0.000 2.647 9 G HA2 0.743 4.703 3.960 0.000 0.000 0.271 9 G HA3 0.743 4.703 3.960 0.000 0.000 0.271 9 G C 0.852 175.713 174.900 -0.064 0.000 1.300 9 G CA 1.219 46.279 45.100 -0.066 0.000 0.997 9 G HN 1.888 nan 8.290 nan 0.000 0.533 10 G N -2.227 106.541 108.800 -0.054 0.000 2.302 10 G HA2 0.321 4.281 3.960 0.000 0.000 0.276 10 G HA3 0.321 4.281 3.960 0.000 0.000 0.276 10 G C -1.502 173.366 174.900 -0.053 0.000 1.316 10 G CA -0.709 44.360 45.100 -0.052 0.000 0.988 10 G HN 0.847 nan 8.290 nan 0.000 0.479 11 L N 0.356 121.543 121.223 -0.061 0.000 2.295 11 L HA 0.715 5.056 4.340 0.000 0.000 0.285 11 L C 0.347 177.171 176.870 -0.078 0.000 1.035 11 L CA -0.740 54.062 54.840 -0.064 0.000 0.806 11 L CB 1.759 43.775 42.059 -0.072 0.000 1.214 11 L HN 0.574 nan 8.230 nan 0.000 0.426 12 V N 1.652 121.526 119.914 -0.066 0.000 2.864 12 V HA 0.522 4.642 4.120 0.000 0.000 0.314 12 V C -0.120 175.942 176.094 -0.053 0.000 1.073 12 V CA -1.225 61.038 62.300 -0.061 0.000 0.956 12 V CB 1.884 33.677 31.823 -0.050 0.000 1.023 12 V HN 0.553 nan 8.190 nan 0.000 0.435 13 K N 1.599 121.969 120.400 -0.050 0.000 2.098 13 K HA 0.713 5.034 4.320 0.000 0.000 0.257 13 K C 0.263 176.889 176.600 0.043 0.000 0.999 13 K CA -0.159 56.118 56.287 -0.017 0.000 0.924 13 K CB 1.207 33.685 32.500 -0.037 0.000 1.028 13 K HN 0.964 nan 8.250 nan 0.000 0.466 14 A N 1.024 123.876 122.820 0.054 0.000 2.540 14 A HA 0.355 4.675 4.320 0.000 0.000 0.239 14 A C 1.243 178.873 177.584 0.077 0.000 1.061 14 A CA 0.982 53.055 52.037 0.060 0.000 0.758 14 A CB -0.893 18.141 19.000 0.056 0.000 0.991 14 A HN 0.905 nan 8.150 nan 0.000 0.502 15 G N 1.527 110.364 108.800 0.062 0.000 2.268 15 G HA2 -0.050 3.910 3.960 0.000 0.000 0.240 15 G HA3 -0.050 3.910 3.960 0.000 0.000 0.240 15 G C 1.102 176.034 174.900 0.053 0.000 1.010 15 G CA 0.585 45.719 45.100 0.057 0.000 0.618 15 G HN 2.010 nan 8.290 nan 0.000 0.516 16 G N -0.130 108.707 108.800 0.062 0.000 2.653 16 G HA2 0.530 4.491 3.960 0.000 0.000 0.265 16 G HA3 0.530 4.491 3.960 0.000 0.000 0.265 16 G C 0.107 175.006 174.900 -0.002 0.000 1.237 16 G CA 0.900 46.029 45.100 0.048 0.000 0.946 16 G HN 1.058 nan 8.290 nan 0.000 0.522 17 S N -1.250 114.434 115.700 -0.026 0.000 2.536 17 S HA 0.671 5.141 4.470 0.000 0.000 0.298 17 S C -1.086 173.443 174.600 -0.118 0.000 1.083 17 S CA -0.426 57.725 58.200 -0.082 0.000 0.995 17 S CB 1.815 64.969 63.200 -0.076 0.000 1.058 17 S HN 0.599 nan 8.310 nan 0.000 0.488 18 L N 2.366 123.473 121.223 -0.193 0.000 2.526 18 L HA 0.636 4.976 4.340 0.000 0.000 0.263 18 L C -2.019 174.671 176.870 -0.301 0.000 0.943 18 L CA -0.274 54.433 54.840 -0.222 0.000 0.859 18 L CB 1.409 43.328 42.059 -0.233 0.000 1.313 18 L HN 0.708 nan 8.230 nan 0.000 0.406 19 I N 5.320 125.746 120.570 -0.240 0.000 2.406 19 I HA 0.480 4.650 4.170 0.000 0.000 0.290 19 I C -0.705 175.282 176.117 -0.218 0.000 0.999 19 I CA -0.444 60.711 61.300 -0.241 0.000 1.124 19 I CB 1.536 39.444 38.000 -0.153 0.000 1.289 19 I HN 0.395 nan 8.210 nan 0.000 0.441 20 L N 5.251 126.287 121.223 -0.311 0.000 2.334 20 L HA 0.695 5.035 4.340 0.000 0.000 0.272 20 L C 0.094 176.932 176.870 -0.053 0.000 1.020 20 L CA -0.472 54.208 54.840 -0.266 0.000 0.812 20 L CB 1.906 43.613 42.059 -0.586 0.000 1.264 20 L HN 0.702 nan 8.230 nan 0.000 0.439 21 S N 0.379 116.128 115.700 0.082 0.000 2.549 21 S HA 0.613 5.083 4.470 0.000 0.000 0.280 21 S C -1.068 173.661 174.600 0.216 0.000 1.109 21 S CA -0.807 57.440 58.200 0.078 0.000 0.905 21 S CB 1.913 65.012 63.200 -0.169 0.000 1.081 21 S HN 0.737 nan 8.310 nan 0.000 0.477 22 c N 2.213 120.902 118.600 0.147 0.000 2.441 22 c HA 0.937 5.508 4.570 0.000 0.000 0.318 22 c C 0.405 174.538 174.090 0.071 0.000 1.222 22 c CA 0.351 56.715 56.329 0.058 0.000 1.474 22 c CB 0.197 42.579 42.510 -0.213 0.000 2.125 22 c HN 1.275 nan 8.230 nan 0.000 0.479 23 G N 4.217 113.072 108.800 0.091 0.000 2.542 23 G HA2 0.690 4.650 3.960 0.000 0.000 0.311 23 G HA3 0.690 4.650 3.960 0.000 0.000 0.311 23 G C -0.796 174.035 174.900 -0.116 0.000 1.298 23 G CA -0.116 45.003 45.100 0.032 0.000 0.973 23 G HN 1.622 nan 8.290 nan 0.000 0.487 24 V N -1.030 118.708 119.914 -0.295 0.000 2.994 24 V HA 0.935 5.055 4.120 0.000 0.000 0.318 24 V C -0.067 175.871 176.094 -0.260 0.000 1.085 24 V CA -1.033 61.088 62.300 -0.299 0.000 0.998 24 V CB 1.819 33.240 31.823 -0.670 0.000 1.063 24 V HN 0.781 nan 8.190 nan 0.000 0.447 25 S N 1.946 117.573 115.700 -0.122 0.000 2.571 25 S HA 0.543 5.013 4.470 0.000 0.000 0.284 25 S C -0.113 174.529 174.600 0.070 0.000 1.128 25 S CA -0.307 57.866 58.200 -0.045 0.000 0.970 25 S CB 0.527 63.731 63.200 0.007 0.000 1.039 25 S HN 1.131 nan 8.310 nan 0.000 0.485 26 N N 1.530 120.250 118.700 0.033 0.000 2.776 26 N HA -0.165 4.575 4.740 0.000 0.000 0.250 26 N C -0.658 174.997 175.510 0.241 0.000 1.112 26 N CA 1.779 54.891 53.050 0.104 0.000 0.733 26 N CB -2.004 36.545 38.487 0.103 0.000 1.097 26 N HN 0.681 nan 8.380 nan 0.000 0.558 27 F N -2.329 117.596 119.950 -0.042 0.000 2.807 27 F HA 0.672 5.200 4.527 0.001 0.000 0.316 27 F C -1.254 174.528 175.800 -0.031 0.000 1.162 27 F CA -1.286 56.700 58.000 -0.023 0.000 0.910 27 F CB 0.889 39.878 39.000 -0.017 0.000 1.314 27 F HN -0.290 nan 8.300 nan 0.000 0.454 28 R N 2.779 123.280 120.500 0.003 0.000 2.393 28 R HA 0.454 4.794 4.340 0.000 0.000 0.310 28 R C 0.924 177.236 176.300 0.021 0.000 0.968 28 R CA -0.324 55.707 56.100 -0.115 0.000 0.867 28 R CB 1.442 31.732 30.300 -0.016 0.000 1.124 28 R HN 1.028 nan 8.270 nan 0.000 0.450 29 I N -0.444 120.038 120.570 -0.146 0.000 2.676 29 I HA -0.145 4.025 4.170 0.000 0.000 0.259 29 I C 1.622 177.803 176.117 0.105 0.000 1.194 29 I CA 1.114 62.441 61.300 0.046 0.000 1.473 29 I CB -0.191 37.751 38.000 -0.096 0.000 1.096 29 I HN 0.419 nan 8.210 nan 0.000 0.443 30 S N 1.895 117.612 115.700 0.029 0.000 2.488 30 S HA -0.048 4.422 4.470 0.000 0.000 0.246 30 S C 1.966 176.564 174.600 -0.002 0.000 0.992 30 S CA 0.862 59.070 58.200 0.014 0.000 0.963 30 S CB -0.604 62.593 63.200 -0.005 0.000 0.754 30 S HN 0.633 nan 8.310 nan 0.000 0.519 31 A N 0.862 123.673 122.820 -0.015 0.000 2.178 31 A HA 0.240 4.561 4.320 0.000 0.000 0.211 31 A C 0.698 178.043 177.584 -0.398 0.000 1.157 31 A CA 0.005 51.911 52.037 -0.218 0.000 0.780 31 A CB -0.144 18.669 19.000 -0.311 0.000 0.828 31 A HN 0.687 nan 8.150 nan 0.000 0.476 32 H N -0.976 118.120 119.070 0.043 0.000 2.690 32 H HA 0.283 4.839 4.556 0.000 0.000 0.368 32 H C -0.735 174.593 175.328 -0.000 0.000 1.150 32 H CA -0.541 55.519 56.048 0.021 0.000 1.174 32 H CB 1.118 30.896 29.762 0.028 0.000 1.684 32 H HN 0.011 nan 8.280 nan 0.000 0.538 33 T N 3.723 118.342 114.554 0.108 0.000 2.916 33 T HA 0.124 4.474 4.350 0.000 0.000 0.303 33 T C 0.669 175.354 174.700 -0.025 0.000 1.025 33 T CA -0.228 61.902 62.100 0.049 0.000 1.142 33 T CB 0.041 68.943 68.868 0.057 0.000 0.947 33 T HN 0.197 nan 8.240 nan 0.000 0.544 34 M N 3.750 123.308 119.600 -0.069 0.000 2.472 34 M HA 0.449 4.929 4.480 0.000 0.000 0.331 34 M C 0.106 176.258 176.300 -0.246 0.000 1.170 34 M CA -0.787 54.395 55.300 -0.198 0.000 1.009 34 M CB 1.451 33.945 32.600 -0.176 0.000 1.672 34 M HN 0.487 nan 8.290 nan 0.000 0.453 35 N N 0.989 119.424 118.700 -0.441 0.000 2.265 35 N HA 0.483 5.223 4.740 0.000 0.000 0.300 35 N C -1.788 173.454 175.510 -0.447 0.000 1.148 35 N CA -0.363 52.473 53.050 -0.357 0.000 0.772 35 N CB 2.182 40.363 38.487 -0.510 0.000 1.434 35 N HN 0.563 nan 8.380 nan 0.000 0.481 36 W N 0.840 122.052 121.300 -0.146 0.000 2.529 36 W HA 0.577 5.237 4.660 0.000 0.000 0.321 36 W C -0.352 176.151 176.519 -0.026 0.000 1.047 36 W CA -0.543 56.779 57.345 -0.039 0.000 1.216 36 W CB 1.378 30.866 29.460 0.046 0.000 1.357 36 W HN -0.011 nan 8.180 nan 0.000 0.489 37 V N 3.870 124.001 119.914 0.361 0.000 2.823 37 V HA 0.652 4.772 4.120 0.000 0.000 0.312 37 V C -0.333 175.983 176.094 0.371 0.000 1.072 37 V CA -1.453 61.072 62.300 0.376 0.000 0.937 37 V CB 2.029 34.155 31.823 0.505 0.000 1.013 37 V HN 0.569 nan 8.190 nan 0.000 0.430 38 R N 2.299 122.908 120.500 0.181 0.000 2.744 38 R HA 0.752 5.093 4.340 0.000 0.000 0.279 38 R C -0.876 175.483 176.300 0.098 0.000 0.977 38 R CA -0.966 55.078 56.100 -0.093 0.000 0.906 38 R CB 2.365 32.261 30.300 -0.673 0.000 1.197 38 R HN 0.649 nan 8.270 nan 0.000 0.463 39 R N 2.930 123.504 120.500 0.123 0.000 2.239 39 R HA 0.220 4.561 4.340 0.000 0.000 0.332 39 R C 0.115 176.443 176.300 0.047 0.000 0.988 39 R CA -0.622 55.567 56.100 0.150 0.000 0.859 39 R CB 1.179 31.645 30.300 0.276 0.000 1.148 39 R HN 0.648 nan 8.270 nan 0.000 0.482 40 V N 2.852 122.789 119.914 0.038 0.000 3.237 40 V HA 0.241 4.362 4.120 0.000 0.000 0.305 40 V C -1.503 174.613 176.094 0.037 0.000 1.096 40 V CA -1.187 61.130 62.300 0.029 0.000 1.130 40 V CB 0.704 32.547 31.823 0.033 0.000 1.048 40 V HN 0.716 nan 8.190 nan 0.000 0.484 41 P HA -0.054 nan 4.420 nan 0.000 0.221 41 P C 1.553 178.870 177.300 0.029 0.000 1.145 41 P CA 1.788 64.907 63.100 0.032 0.000 0.795 41 P CB -0.224 31.494 31.700 0.029 0.000 0.775 42 G N -0.376 108.441 108.800 0.029 0.000 2.450 42 G HA2 -0.012 3.948 3.960 0.000 0.000 0.220 42 G HA3 -0.012 3.948 3.960 0.000 0.000 0.220 42 G C 1.339 176.254 174.900 0.025 0.000 1.130 42 G CA 1.284 46.399 45.100 0.026 0.000 0.760 42 G HN 0.481 nan 8.290 nan 0.000 0.557 43 G N -1.526 107.292 108.800 0.030 0.000 2.796 43 G HA2 0.067 4.027 3.960 0.000 0.000 0.198 43 G HA3 0.067 4.027 3.960 0.000 0.000 0.198 43 G C 0.845 175.763 174.900 0.030 0.000 1.062 43 G CA 0.220 45.335 45.100 0.026 0.000 0.752 43 G HN 1.099 nan 8.290 nan 0.000 0.487 44 G N 0.087 108.907 108.800 0.033 0.000 2.616 44 G HA2 0.598 4.558 3.960 0.000 0.000 0.268 44 G HA3 0.598 4.558 3.960 0.000 0.000 0.268 44 G C -0.145 174.794 174.900 0.066 0.000 1.213 44 G CA -0.379 44.745 45.100 0.039 0.000 0.926 44 G HN 0.726 nan 8.290 nan 0.000 0.523 45 L N -0.342 120.931 121.223 0.083 0.000 2.334 45 L HA 0.492 4.832 4.340 0.000 0.000 0.276 45 L C -0.165 176.803 176.870 0.164 0.000 1.014 45 L CA -0.552 54.372 54.840 0.141 0.000 0.815 45 L CB 2.085 44.244 42.059 0.168 0.000 1.268 45 L HN 0.488 nan 8.230 nan 0.000 0.428 46 E N 1.405 121.717 120.200 0.187 0.000 2.199 46 E HA 0.142 4.493 4.350 0.000 0.000 0.265 46 E C -1.561 175.216 176.600 0.295 0.000 0.882 46 E CA -0.699 55.827 56.400 0.209 0.000 0.759 46 E CB 2.137 31.914 29.700 0.130 0.000 1.148 46 E HN 0.436 nan 8.360 nan 0.000 0.412 47 W N 4.709 126.117 121.300 0.180 0.000 2.308 47 W HA 0.121 4.782 4.660 0.001 0.000 0.324 47 W C -0.267 176.369 176.519 0.196 0.000 1.387 47 W CA 0.075 57.553 57.345 0.221 0.000 1.250 47 W CB 0.581 30.169 29.460 0.212 0.000 1.257 47 W HN 0.339 nan 8.180 nan 0.000 0.554 48 V N 5.095 124.704 119.914 -0.508 0.000 2.599 48 V HA 0.427 4.548 4.120 0.000 0.000 0.237 48 V C 0.835 176.379 176.094 -0.917 0.000 1.081 48 V CA 0.981 63.012 62.300 -0.447 0.000 1.107 48 V CB -0.713 31.131 31.823 0.036 0.000 0.808 48 V HN 0.698 nan 8.190 nan 0.000 0.486 49 A N -0.090 122.183 122.820 -0.912 0.000 2.587 49 A HA 0.814 5.135 4.320 0.000 0.000 0.293 49 A C -0.683 176.709 177.584 -0.319 0.000 1.087 49 A CA 0.189 51.850 52.037 -0.626 0.000 0.692 49 A CB 1.951 20.908 19.000 -0.072 0.000 1.291 49 A HN 0.523 nan 8.150 nan 0.000 0.407 50 S N 0.310 115.963 115.700 -0.079 0.000 2.541 50 S HA 0.836 5.306 4.470 0.000 0.000 0.271 50 S C -0.777 173.803 174.600 -0.033 0.000 1.133 50 S CA -0.454 57.823 58.200 0.128 0.000 0.876 50 S CB 1.272 64.760 63.200 0.480 0.000 1.105 50 S HN 1.583 nan 8.310 nan 0.000 0.470 51 I N 1.169 121.737 120.570 -0.003 0.000 3.343 51 I HA 0.653 4.824 4.170 0.000 0.000 0.315 51 I C -0.509 175.624 176.117 0.027 0.000 1.153 51 I CA -0.796 60.495 61.300 -0.014 0.000 0.952 51 I CB 2.310 40.317 38.000 0.011 0.000 1.287 51 I HN 0.999 nan 8.210 nan 0.000 0.472 52 T N 0.436 115.021 114.554 0.053 0.000 2.869 52 T HA 0.293 4.643 4.350 0.000 0.000 0.295 52 T C 0.441 175.167 174.700 0.042 0.000 0.987 52 T CA 0.275 62.398 62.100 0.038 0.000 1.109 52 T CB 0.950 69.829 68.868 0.020 0.000 0.932 52 T HN 1.184 nan 8.240 nan 0.000 0.518 53 S N 1.529 117.252 115.700 0.038 0.000 3.462 53 S HA -0.277 4.193 4.470 0.000 0.000 0.370 53 S C 0.793 175.425 174.600 0.053 0.000 1.028 53 S CA 0.443 58.668 58.200 0.041 0.000 1.119 53 S CB -2.950 60.270 63.200 0.033 0.000 0.906 53 S HN 1.973 nan 8.310 nan 0.000 0.471 54 S N -2.106 113.629 115.700 0.059 0.000 3.521 54 S HA -0.254 4.216 4.470 0.000 0.000 0.328 54 S C 1.239 175.886 174.600 0.078 0.000 1.165 54 S CA 1.255 59.493 58.200 0.064 0.000 0.941 54 S CB -2.520 60.719 63.200 0.065 0.000 0.951 54 S HN 0.980 nan 8.310 nan 0.000 0.539 55 T N -0.513 114.097 114.554 0.093 0.000 2.777 55 T HA 0.001 4.352 4.350 0.000 0.000 0.266 55 T C 0.373 175.194 174.700 0.202 0.000 1.040 55 T CA 1.615 63.788 62.100 0.121 0.000 1.141 55 T CB -0.044 68.888 68.868 0.107 0.000 0.868 55 T HN 0.633 nan 8.240 nan 0.000 0.444 56 Y N 1.348 121.676 120.300 0.047 0.000 2.421 56 Y HA 0.536 5.087 4.550 0.001 0.000 0.339 56 Y C -1.147 174.781 175.900 0.047 0.000 0.996 56 Y CA -1.766 56.366 58.100 0.053 0.000 1.046 56 Y CB 1.212 39.703 38.460 0.050 0.000 1.226 56 Y HN -0.145 nan 8.280 nan 0.000 0.445 57 R N 3.815 123.910 120.500 -0.676 0.000 2.494 57 R HA 0.428 4.769 4.340 0.000 0.000 0.305 57 R C -1.704 173.974 176.300 -1.036 0.000 0.959 57 R CA -0.977 54.728 56.100 -0.657 0.000 0.864 57 R CB 1.660 31.768 30.300 -0.319 0.000 1.159 57 R HN 0.596 nan 8.270 nan 0.000 0.446 58 D N 1.566 121.520 120.400 -0.742 0.000 2.646 58 D HA 0.341 4.981 4.640 0.000 0.000 0.245 58 D C -1.445 174.670 176.300 -0.309 0.000 1.099 58 D CA -0.430 53.379 54.000 -0.319 0.000 0.849 58 D CB 1.053 41.958 40.800 0.176 0.000 1.448 58 D HN 0.276 nan 8.370 nan 0.000 0.489 59 Y N 0.492 120.889 120.300 0.161 0.000 2.499 59 Y HA 0.641 5.192 4.550 0.000 0.000 0.347 59 Y C 0.553 176.508 175.900 0.091 0.000 0.987 59 Y CA -1.344 56.743 58.100 -0.021 0.000 1.044 59 Y CB 1.841 40.284 38.460 -0.029 0.000 1.245 59 Y HN 0.410 nan 8.280 nan 0.000 0.461 60 A N 1.245 124.102 122.820 0.062 0.000 2.462 60 A HA 0.115 4.435 4.320 0.000 0.000 0.243 60 A C 0.712 178.363 177.584 0.111 0.000 1.076 60 A CA -0.275 51.871 52.037 0.182 0.000 0.773 60 A CB 0.086 19.119 19.000 0.055 0.000 1.010 60 A HN 0.898 nan 8.150 nan 0.000 0.493 61 D N 2.023 122.502 120.400 0.131 0.000 2.158 61 D HA -0.163 4.477 4.640 0.000 0.000 0.197 61 D C 1.955 178.254 176.300 -0.001 0.000 0.995 61 D CA 2.097 56.140 54.000 0.071 0.000 0.846 61 D CB -0.206 40.640 40.800 0.076 0.000 0.941 61 D HN 0.669 nan 8.370 nan 0.000 0.456 62 A N 0.047 122.850 122.820 -0.028 0.000 2.206 62 A HA 0.042 4.363 4.320 0.000 0.000 0.211 62 A C 1.994 179.449 177.584 -0.214 0.000 1.158 62 A CA 1.146 53.132 52.037 -0.085 0.000 0.761 62 A CB -0.047 18.917 19.000 -0.059 0.000 0.801 62 A HN 0.249 nan 8.150 nan 0.000 0.473 63 V N -4.269 115.468 119.914 -0.295 0.000 3.502 63 V HA 0.295 4.416 4.120 0.000 0.000 0.288 63 V C 0.529 176.406 176.094 -0.362 0.000 1.461 63 V CA -0.102 61.837 62.300 -0.602 0.000 1.029 63 V CB -0.636 30.495 31.823 -1.153 0.000 0.843 63 V HN 0.276 nan 8.190 nan 0.000 0.438 64 K N 1.524 121.817 120.400 -0.179 0.000 2.451 64 K HA 0.395 4.715 4.320 0.000 0.000 0.280 64 K C 1.332 177.841 176.600 -0.153 0.000 1.020 64 K CA 1.250 57.446 56.287 -0.151 0.000 1.008 64 K CB 0.306 32.801 32.500 -0.009 0.000 0.917 64 K HN 0.803 nan 8.250 nan 0.000 0.478 65 G N 3.719 112.398 108.800 -0.202 0.000 2.199 65 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 65 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 65 G C 0.797 175.644 174.900 -0.088 0.000 0.982 65 G CA 0.467 45.493 45.100 -0.124 0.000 0.632 65 G HN 0.732 nan 8.290 nan 0.000 0.529 66 R N -1.545 118.914 120.500 -0.069 0.000 2.310 66 R HA 0.370 4.710 4.340 0.000 0.000 0.199 66 R C 0.014 176.459 176.300 0.242 0.000 0.891 66 R CA 0.101 56.249 56.100 0.080 0.000 1.060 66 R CB 0.484 30.859 30.300 0.126 0.000 1.188 66 R HN 0.246 nan 8.270 nan 0.000 0.607 67 F N 1.688 121.489 119.950 -0.249 0.000 2.450 67 F HA 0.361 4.888 4.527 0.001 0.000 0.332 67 F C 0.358 175.961 175.800 -0.329 0.000 1.093 67 F CA -1.139 56.726 58.000 -0.225 0.000 1.003 67 F CB 1.839 40.765 39.000 -0.123 0.000 1.151 67 F HN -0.177 nan 8.300 nan 0.000 0.474 68 T N 0.484 115.046 114.554 0.014 0.000 2.861 68 T HA 0.606 4.957 4.350 0.000 0.000 0.287 68 T C -0.918 173.922 174.700 0.232 0.000 1.003 68 T CA -0.832 61.352 62.100 0.141 0.000 0.977 68 T CB 1.716 70.613 68.868 0.048 0.000 0.996 68 T HN 0.465 nan 8.240 nan 0.000 0.448 69 V N 2.034 122.180 119.914 0.387 0.000 2.532 69 V HA 0.803 4.923 4.120 0.000 0.000 0.295 69 V C -0.554 175.671 176.094 0.219 0.000 1.041 69 V CA -0.019 62.441 62.300 0.265 0.000 0.926 69 V CB 1.748 33.702 31.823 0.218 0.000 0.992 69 V HN 1.124 nan 8.190 nan 0.000 0.457 70 S N 5.326 121.182 115.700 0.260 0.000 2.627 70 S HA 0.769 5.239 4.470 0.000 0.000 0.283 70 S C -1.091 173.681 174.600 0.286 0.000 1.127 70 S CA -0.883 57.461 58.200 0.239 0.000 0.863 70 S CB 1.927 65.254 63.200 0.211 0.000 1.121 70 S HN 0.988 nan 8.310 nan 0.000 0.479 71 R N 0.629 121.265 120.500 0.226 0.000 2.673 71 R HA 0.656 4.996 4.340 0.000 0.000 0.281 71 R C -2.216 174.204 176.300 0.200 0.000 0.991 71 R CA -0.765 55.452 56.100 0.194 0.000 0.896 71 R CB 1.508 31.870 30.300 0.104 0.000 1.201 71 R HN 0.475 nan 8.270 nan 0.000 0.457 72 D N 1.771 122.295 120.400 0.207 0.000 2.438 72 D HA 0.168 4.809 4.640 0.000 0.000 0.257 72 D C -0.387 175.965 176.300 0.087 0.000 1.148 72 D CA -0.422 53.693 54.000 0.192 0.000 0.902 72 D CB 1.391 42.395 40.800 0.339 0.000 1.062 72 D HN 0.515 nan 8.370 nan 0.000 0.518 73 D N 2.543 122.973 120.400 0.050 0.000 2.178 73 D HA -0.058 4.582 4.640 0.000 0.000 0.202 73 D C 2.023 178.309 176.300 -0.024 0.000 0.974 73 D CA 0.551 54.551 54.000 0.000 0.000 0.841 73 D CB 0.385 41.191 40.800 0.010 0.000 0.953 73 D HN 0.470 nan 8.370 nan 0.000 0.478 74 L N -0.095 121.132 121.223 0.006 0.000 2.141 74 L HA -0.097 4.243 4.340 0.000 0.000 0.209 74 L C 1.834 178.687 176.870 -0.029 0.000 1.094 74 L CA 1.079 55.917 54.840 -0.003 0.000 0.763 74 L CB 0.067 42.141 42.059 0.024 0.000 0.908 74 L HN -0.048 nan 8.230 nan 0.000 0.437 75 E N -1.140 119.043 120.200 -0.029 0.000 2.601 75 E HA -0.006 4.344 4.350 0.000 0.000 0.219 75 E C -0.731 175.613 176.600 -0.425 0.000 0.964 75 E CA -0.100 56.239 56.400 -0.101 0.000 1.050 75 E CB 0.696 30.464 29.700 0.114 0.000 1.068 75 E HN 0.168 nan 8.360 nan 0.000 0.496 76 D N 0.458 120.655 120.400 -0.339 0.000 2.872 76 D HA -0.194 4.446 4.640 0.000 0.000 0.248 76 D C -1.164 174.717 176.300 -0.698 0.000 1.104 76 D CA 0.849 54.569 54.000 -0.467 0.000 0.784 76 D CB -1.205 39.290 40.800 -0.508 0.000 1.036 76 D HN 0.126 nan 8.370 nan 0.000 0.426 77 F N -0.541 119.328 119.950 -0.135 0.000 2.576 77 F HA 0.572 5.099 4.527 0.000 0.000 0.313 77 F C 0.417 176.068 175.800 -0.248 0.000 1.078 77 F CA -0.851 57.009 58.000 -0.234 0.000 0.921 77 F CB 1.939 40.772 39.000 -0.279 0.000 1.232 77 F HN -0.218 nan 8.300 nan 0.000 0.459 78 V N 2.467 122.316 119.914 -0.108 0.000 2.680 78 V HA 0.487 4.607 4.120 0.000 0.000 0.309 78 V C -1.268 174.787 176.094 -0.064 0.000 1.052 78 V CA -1.110 61.166 62.300 -0.039 0.000 0.908 78 V CB 1.949 33.731 31.823 -0.068 0.000 1.001 78 V HN 0.569 nan 8.190 nan 0.000 0.431 79 Y N 3.707 124.210 120.300 0.338 0.000 2.468 79 Y HA 0.788 5.338 4.550 0.000 0.000 0.342 79 Y C -0.399 175.610 175.900 0.182 0.000 1.021 79 Y CA -0.985 57.258 58.100 0.239 0.000 1.079 79 Y CB 2.035 40.543 38.460 0.079 0.000 1.226 79 Y HN 0.491 nan 8.280 nan 0.000 0.460 80 L N 4.004 125.183 121.223 -0.073 0.000 2.446 80 L HA 0.436 4.776 4.340 0.000 0.000 0.268 80 L C -1.051 175.538 176.870 -0.469 0.000 0.975 80 L CA -0.520 54.020 54.840 -0.499 0.000 0.848 80 L CB 1.318 42.478 42.059 -1.497 0.000 1.225 80 L HN 0.742 nan 8.230 nan 0.000 0.410 81 Q N 4.582 124.181 119.800 -0.335 0.000 2.214 81 Q HA 0.870 5.210 4.340 0.000 0.000 0.251 81 Q C -1.202 174.466 176.000 -0.554 0.000 0.936 81 Q CA -0.870 54.716 55.803 -0.361 0.000 0.894 81 Q CB 2.630 31.242 28.738 -0.211 0.000 1.252 81 Q HN 0.640 nan 8.270 nan 0.000 0.448 82 M N 1.007 120.648 119.600 0.069 0.000 2.415 82 M HA 0.352 4.832 4.480 0.000 0.000 0.292 82 M C -1.346 175.000 176.300 0.078 0.000 1.107 82 M CA -0.430 54.927 55.300 0.095 0.000 0.927 82 M CB 2.802 35.436 32.600 0.058 0.000 1.808 82 M HN 0.634 nan 8.290 nan 0.000 0.509 83 R N 0.729 121.281 120.500 0.088 0.000 2.674 83 R HA 0.580 4.921 4.340 0.000 0.000 0.266 83 R C 0.814 177.154 176.300 0.066 0.000 1.016 83 R CA -0.750 55.388 56.100 0.063 0.000 1.062 83 R CB 1.340 31.669 30.300 0.048 0.000 1.142 83 R HN 0.531 nan 8.270 nan 0.000 0.517 84 V N 1.233 121.178 119.914 0.052 0.000 2.490 84 V HA -0.214 3.907 4.120 0.000 0.000 0.250 84 V C 2.022 178.150 176.094 0.057 0.000 1.061 84 V CA 1.864 64.193 62.300 0.049 0.000 1.064 84 V CB -0.728 31.118 31.823 0.038 0.000 0.670 84 V HN 0.819 nan 8.190 nan 0.000 0.461 85 E N -0.125 120.108 120.200 0.056 0.000 2.502 85 E HA -0.151 4.199 4.350 0.000 0.000 0.194 85 E C 0.817 177.467 176.600 0.084 0.000 1.062 85 E CA 0.589 57.023 56.400 0.057 0.000 0.867 85 E CB -0.317 29.407 29.700 0.040 0.000 0.888 85 E HN 0.516 nan 8.360 nan 0.000 0.510 86 D N 1.551 122.024 120.400 0.121 0.000 2.347 86 D HA -0.028 4.612 4.640 0.000 0.000 0.215 86 D C -0.031 176.422 176.300 0.255 0.000 0.976 86 D CA 0.539 54.670 54.000 0.219 0.000 0.884 86 D CB -0.116 40.844 40.800 0.268 0.000 0.915 86 D HN 0.076 nan 8.370 nan 0.000 0.526 87 T N 1.583 116.232 114.554 0.158 0.000 2.758 87 T HA 0.390 4.741 4.350 0.000 0.000 0.281 87 T C 0.258 175.027 174.700 0.115 0.000 0.963 87 T CA 0.078 62.260 62.100 0.137 0.000 1.201 87 T CB 0.482 69.398 68.868 0.079 0.000 0.906 87 T HN 0.128 nan 8.240 nan 0.000 0.528 88 A N 3.878 126.785 122.820 0.144 0.000 2.511 88 A HA 0.693 5.013 4.320 0.000 0.000 0.293 88 A C -1.227 176.374 177.584 0.028 0.000 1.098 88 A CA -0.964 51.082 52.037 0.014 0.000 0.643 88 A CB 0.880 19.773 19.000 -0.178 0.000 1.302 88 A HN 0.686 nan 8.150 nan 0.000 0.446 89 I N 0.795 121.318 120.570 -0.078 0.000 2.365 89 I HA 0.346 4.516 4.170 0.000 0.000 0.291 89 I C -1.200 174.708 176.117 -0.348 0.000 1.004 89 I CA -0.185 61.021 61.300 -0.156 0.000 1.311 89 I CB 0.801 38.665 38.000 -0.227 0.000 1.401 89 I HN 0.540 nan 8.210 nan 0.000 0.491 90 Y N 5.849 126.004 120.300 -0.242 0.000 2.331 90 Y HA 0.432 4.982 4.550 0.001 0.000 0.338 90 Y C -0.664 175.202 175.900 -0.056 0.000 0.976 90 Y CA -0.391 57.680 58.100 -0.048 0.000 1.137 90 Y CB 0.913 39.408 38.460 0.058 0.000 1.172 90 Y HN 0.323 nan 8.280 nan 0.000 0.478 91 Y N 1.878 122.452 120.300 0.456 0.000 2.377 91 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 91 Y C 0.137 176.127 175.900 0.151 0.000 1.011 91 Y CA -1.575 56.737 58.100 0.353 0.000 1.093 91 Y CB 1.013 39.753 38.460 0.466 0.000 1.201 91 Y HN 0.637 nan 8.280 nan 0.000 0.455 92 c N 0.867 119.405 118.600 -0.104 0.000 2.365 92 c HA 0.998 5.568 4.570 0.000 0.000 0.351 92 c C 0.118 173.925 174.090 -0.472 0.000 1.240 92 c CA -0.721 55.185 56.329 -0.705 0.000 2.062 92 c CB -0.082 41.732 42.510 -1.161 0.000 2.387 92 c HN 1.026 nan 8.230 nan 0.000 0.537 93 A N 3.262 125.673 122.820 -0.681 0.000 2.520 93 A HA 0.851 5.172 4.320 0.000 0.000 0.298 93 A C -0.409 176.701 177.584 -0.790 0.000 1.051 93 A CA -0.879 50.655 52.037 -0.838 0.000 0.690 93 A CB 1.053 19.136 19.000 -1.528 0.000 1.281 93 A HN 1.107 nan 8.150 nan 0.000 0.402 94 R N 1.116 121.253 120.500 -0.605 0.000 2.500 94 R HA 0.606 4.946 4.340 0.000 0.000 0.277 94 R C -0.391 175.646 176.300 -0.439 0.000 1.026 94 R CA -0.636 55.177 56.100 -0.477 0.000 1.058 94 R CB 1.093 31.106 30.300 -0.477 0.000 1.078 94 R HN 0.539 nan 8.270 nan 0.000 0.509 95 K N 1.546 121.805 120.400 -0.235 0.000 2.267 95 K HA 0.374 4.694 4.320 0.000 0.000 0.282 95 K C -0.946 175.731 176.600 0.128 0.000 1.078 95 K CA -0.196 56.111 56.287 0.033 0.000 0.903 95 K CB 0.928 33.488 32.500 0.100 0.000 1.111 95 K HN 0.876 nan 8.250 nan 0.000 0.475 96 G N 0.792 109.655 108.800 0.104 0.000 2.548 96 G HA2 0.458 4.418 3.960 0.000 0.000 0.301 96 G HA3 0.458 4.418 3.960 0.000 0.000 0.301 96 G C -1.622 173.315 174.900 0.062 0.000 1.349 96 G CA -0.493 44.677 45.100 0.118 0.000 0.792 96 G HN 0.509 nan 8.290 nan 0.000 0.481 97 S N -1.992 113.738 115.700 0.050 0.000 2.636 97 S HA 0.444 4.915 4.470 0.000 0.000 0.266 97 S C -0.067 174.543 174.600 0.016 0.000 1.147 97 S CA 0.333 58.549 58.200 0.027 0.000 0.815 97 S CB 1.117 64.335 63.200 0.031 0.000 1.119 97 S HN 0.448 nan 8.310 nan 0.000 0.470 98 D N 1.494 121.898 120.400 0.007 0.000 2.137 98 D HA -0.087 4.553 4.640 0.000 0.000 0.189 98 D C 1.455 177.760 176.300 0.009 0.000 0.998 98 D CA 1.641 55.642 54.000 0.003 0.000 0.839 98 D CB -0.108 40.692 40.800 0.001 0.000 0.962 98 D HN 0.495 nan 8.370 nan 0.000 0.446 99 R N -0.580 119.925 120.500 0.009 0.000 2.362 99 R HA 0.116 4.457 4.340 0.000 0.000 0.227 99 R C -0.025 176.282 176.300 0.012 0.000 0.905 99 R CA -0.362 55.743 56.100 0.008 0.000 1.067 99 R CB 0.291 30.593 30.300 0.004 0.000 1.078 99 R HN 0.053 nan 8.270 nan 0.000 0.516 100 F N 3.064 123.035 119.950 0.036 0.000 2.516 100 F HA -0.009 4.519 4.527 0.001 0.000 0.351 100 F C 1.393 177.253 175.800 0.100 0.000 1.208 100 F CA -1.118 56.857 58.000 -0.042 0.000 1.073 100 F CB -0.094 38.779 39.000 -0.212 0.000 1.203 100 F HN 0.108 nan 8.300 nan 0.000 0.602 101 D N 1.110 121.610 120.400 0.167 0.000 2.350 101 D HA 0.182 4.822 4.640 0.000 0.000 0.213 101 D C 0.209 176.576 176.300 0.111 0.000 1.031 101 D CA 0.254 54.330 54.000 0.127 0.000 0.861 101 D CB 0.412 41.228 40.800 0.026 0.000 0.926 101 D HN 0.315 nan 8.370 nan 0.000 0.520 102 A N -0.082 122.759 122.820 0.035 0.000 2.408 102 A HA 0.548 4.868 4.320 0.000 0.000 0.295 102 A C -1.942 175.640 177.584 -0.004 0.000 1.040 102 A CA -0.884 51.169 52.037 0.026 0.000 0.707 102 A CB 1.004 19.874 19.000 -0.216 0.000 1.235 102 A HN 0.102 nan 8.150 nan 0.000 0.418 103 W N 1.210 122.474 121.300 -0.059 0.000 2.864 103 W HA 0.649 5.310 4.660 0.000 0.000 0.343 103 W C 0.641 177.176 176.519 0.026 0.000 1.109 103 W CA -0.266 57.064 57.345 -0.025 0.000 1.192 103 W CB 1.815 31.246 29.460 -0.050 0.000 1.426 103 W HN 1.018 nan 8.180 nan 0.000 0.529 104 G N 1.513 110.497 108.800 0.306 0.000 2.562 104 G HA2 0.395 4.355 3.960 0.000 0.000 0.275 104 G HA3 0.395 4.355 3.960 0.000 0.000 0.275 104 G C -1.630 173.495 174.900 0.375 0.000 1.196 104 G CA -1.051 44.206 45.100 0.262 0.000 0.908 104 G HN 0.301 nan 8.290 nan 0.000 0.524 105 P HA 0.118 nan 4.420 nan 0.000 0.229 105 P C 0.806 178.295 177.300 0.316 0.000 1.160 105 P CA 1.294 64.554 63.100 0.267 0.000 0.777 105 P CB 0.224 32.018 31.700 0.157 0.000 0.814 106 G N -1.345 107.585 108.800 0.217 0.000 2.674 106 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 106 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 106 G C -1.162 173.719 174.900 -0.031 0.000 1.195 106 G CA -0.540 44.483 45.100 -0.128 0.000 0.776 106 G HN 0.257 nan 8.290 nan 0.000 0.654 107 T N 0.427 114.968 114.554 -0.021 0.000 2.824 107 T HA 0.578 4.928 4.350 0.000 0.000 0.282 107 T C 0.262 174.986 174.700 0.040 0.000 0.993 107 T CA -0.265 61.855 62.100 0.033 0.000 0.967 107 T CB 1.353 70.261 68.868 0.068 0.000 0.960 107 T HN 1.186 nan 8.240 nan 0.000 0.441 108 V N 5.990 125.919 119.914 0.025 0.000 2.455 108 V HA 0.378 4.498 4.120 0.000 0.000 0.273 108 V C 0.023 176.145 176.094 0.046 0.000 1.045 108 V CA -0.258 62.066 62.300 0.040 0.000 0.976 108 V CB 1.109 32.945 31.823 0.021 0.000 0.993 108 V HN 0.691 nan 8.190 nan 0.000 0.475 109 V N 4.492 124.470 119.914 0.107 0.000 2.487 109 V HA 0.627 4.747 4.120 0.000 0.000 0.298 109 V C 0.021 176.167 176.094 0.085 0.000 1.028 109 V CA -0.340 61.996 62.300 0.060 0.000 0.860 109 V CB 2.133 33.956 31.823 -0.001 0.000 0.991 109 V HN 0.940 nan 8.190 nan 0.000 0.427 110 T N 4.172 118.745 114.554 0.032 0.000 2.937 110 T HA 0.602 4.952 4.350 0.000 0.000 0.297 110 T C -1.101 173.607 174.700 0.012 0.000 0.991 110 T CA -0.394 61.725 62.100 0.033 0.000 0.990 110 T CB 1.397 70.277 68.868 0.020 0.000 0.991 110 T HN 0.334 nan 8.240 nan 0.000 0.440 111 V N 5.768 125.699 119.914 0.028 0.000 2.333 111 V HA 0.471 4.591 4.120 0.000 0.000 0.274 111 V C 0.820 176.922 176.094 0.013 0.000 1.028 111 V CA -0.839 61.472 62.300 0.018 0.000 0.851 111 V CB 0.831 32.678 31.823 0.040 0.000 1.000 111 V HN 1.067 nan 8.190 nan 0.000 0.456 112 S N 5.339 121.036 115.700 -0.006 0.000 2.549 112 S HA 0.304 4.775 4.470 0.000 0.000 0.279 112 S C -1.556 173.049 174.600 0.008 0.000 1.321 112 S CA -0.928 57.267 58.200 -0.007 0.000 1.054 112 S CB 1.263 64.444 63.200 -0.032 0.000 0.899 112 S HN 0.501 nan 8.310 nan 0.000 0.497 113 P HA -0.015 nan 4.420 nan 0.000 0.216 113 P C 0.347 177.668 177.300 0.035 0.000 1.153 113 P CA 1.484 64.599 63.100 0.026 0.000 0.858 113 P CB -0.193 31.520 31.700 0.023 0.000 0.789 114 A N 0.026 122.865 122.820 0.032 0.000 2.444 114 A HA 0.220 4.541 4.320 0.000 0.000 0.287 114 A C 1.465 179.094 177.584 0.075 0.000 1.195 114 A CA 0.355 52.423 52.037 0.052 0.000 0.858 114 A CB -0.443 18.584 19.000 0.045 0.000 1.117 114 A HN 0.248 nan 8.150 nan 0.000 0.521 115 S N 1.634 117.398 115.700 0.106 0.000 2.501 115 S HA 0.124 4.595 4.470 0.000 0.000 0.220 115 S C 0.781 175.542 174.600 0.268 0.000 0.997 115 S CA 0.811 59.107 58.200 0.161 0.000 0.919 115 S CB -0.036 63.237 63.200 0.121 0.000 0.778 115 S HN 0.881 nan 8.310 nan 0.000 0.523 116 T N 0.779 115.470 114.554 0.228 0.000 2.916 116 T HA 0.553 4.903 4.350 0.000 0.000 0.298 116 T C -1.824 173.031 174.700 0.259 0.000 1.031 116 T CA -0.729 61.541 62.100 0.283 0.000 0.993 116 T CB 1.775 70.757 68.868 0.189 0.000 1.045 116 T HN 0.331 nan 8.240 nan 0.000 0.454 117 K N 2.773 123.369 120.400 0.327 0.000 2.426 117 K HA 0.694 5.015 4.320 0.000 0.000 0.254 117 K C 0.190 176.900 176.600 0.183 0.000 0.936 117 K CA -0.720 55.700 56.287 0.222 0.000 0.801 117 K CB 1.410 34.017 32.500 0.178 0.000 1.139 117 K HN 0.748 nan 8.250 nan 0.000 0.424 118 G N 4.064 112.936 108.800 0.121 0.000 2.467 118 G HA2 0.354 4.314 3.960 0.000 0.000 0.257 118 G HA3 0.354 4.314 3.960 0.000 0.000 0.257 118 G C -2.415 172.476 174.900 -0.015 0.000 1.227 118 G CA -1.044 44.078 45.100 0.038 0.000 0.835 118 G HN 0.479 nan 8.290 nan 0.000 0.556 119 P HA 0.326 nan 4.420 nan 0.000 0.280 119 P C -0.423 176.808 177.300 -0.114 0.000 1.272 119 P CA -0.554 62.518 63.100 -0.047 0.000 0.819 119 P CB 1.582 33.235 31.700 -0.079 0.000 1.122 120 S N -0.641 114.952 115.700 -0.178 0.000 2.472 120 S HA 0.549 5.019 4.470 0.000 0.000 0.303 120 S C -0.274 173.946 174.600 -0.632 0.000 1.099 120 S CA -0.786 57.183 58.200 -0.386 0.000 1.077 120 S CB 0.892 63.843 63.200 -0.415 0.000 1.031 120 S HN 0.208 nan 8.310 nan 0.000 0.487 121 V N 3.389 122.941 119.914 -0.602 0.000 2.357 121 V HA 0.496 4.616 4.120 0.000 0.000 0.284 121 V C -1.194 174.624 176.094 -0.460 0.000 1.018 121 V CA -0.560 61.470 62.300 -0.450 0.000 0.841 121 V CB -0.093 31.592 31.823 -0.230 0.000 0.991 121 V HN 0.804 nan 8.190 nan 0.000 0.437 122 F N 5.868 125.836 119.950 0.030 0.000 2.443 122 F HA 0.668 5.196 4.527 0.000 0.000 0.335 122 F C -2.228 173.604 175.800 0.053 0.000 1.104 122 F CA -3.177 54.845 58.000 0.037 0.000 1.013 122 F CB 1.364 40.385 39.000 0.035 0.000 1.136 122 F HN 0.286 nan 8.300 nan 0.000 0.470 123 P HA 0.311 nan 4.420 nan 0.000 0.278 123 P C -0.842 176.559 177.300 0.168 0.000 1.238 123 P CA -0.359 62.853 63.100 0.186 0.000 0.794 123 P CB 0.837 32.631 31.700 0.158 0.000 0.955 124 L N 1.666 122.987 121.223 0.164 0.000 2.321 124 L HA 0.500 4.840 4.340 0.000 0.000 0.272 124 L C 0.634 177.561 176.870 0.095 0.000 1.050 124 L CA -0.798 54.114 54.840 0.119 0.000 0.893 124 L CB 0.320 42.450 42.059 0.118 0.000 1.272 124 L HN 0.350 nan 8.230 nan 0.000 0.435 125 A N 5.015 127.882 122.820 0.078 0.000 2.440 125 A HA 0.552 4.873 4.320 0.000 0.000 0.251 125 A C -1.996 175.608 177.584 0.034 0.000 1.089 125 A CA -0.909 51.165 52.037 0.062 0.000 0.779 125 A CB -0.302 18.733 19.000 0.059 0.000 1.022 125 A HN 0.415 nan 8.150 nan 0.000 0.492 126 P HA 0.134 nan 4.420 nan 0.000 0.274 126 P C -0.220 177.084 177.300 0.007 0.000 1.231 126 P CA -0.229 62.870 63.100 -0.002 0.000 0.790 126 P CB 0.941 32.629 31.700 -0.021 0.000 0.951 127 S N 0.623 116.323 115.700 0.000 0.000 2.422 127 S HA 0.135 4.605 4.470 0.000 0.000 0.283 127 S C 1.406 176.008 174.600 0.004 0.000 1.163 127 S CA -0.258 57.944 58.200 0.003 0.000 1.054 127 S CB -0.412 62.787 63.200 -0.001 0.000 0.967 127 S HN 0.456 nan 8.310 nan 0.000 0.499 128 S N 3.997 119.702 115.700 0.009 0.000 2.555 128 S HA 0.092 4.562 4.470 0.000 0.000 0.230 128 S C 0.621 175.225 174.600 0.008 0.000 0.978 128 S CA 0.281 58.488 58.200 0.011 0.000 0.934 128 S CB -0.144 63.066 63.200 0.017 0.000 0.766 128 S HN 0.675 nan 8.310 nan 0.000 0.533 129 K N 2.152 122.555 120.400 0.005 0.000 2.530 129 K HA 0.350 4.670 4.320 0.000 0.000 0.230 129 K C -0.736 175.864 176.600 0.000 0.000 1.002 129 K CA -0.219 56.070 56.287 0.003 0.000 1.014 129 K CB 0.827 33.329 32.500 0.003 0.000 1.286 129 K HN 0.423 nan 8.250 nan 0.000 0.480 134 S N 0.607 116.305 115.700 -0.003 0.000 3.585 134 S HA -0.010 4.460 4.470 0.000 0.000 0.638 134 S C 1.003 175.603 174.600 -0.001 0.000 2.340 134 S CA 0.779 58.978 58.200 -0.002 0.000 2.517 134 S CB -1.281 61.918 63.200 -0.002 0.000 0.329 134 S HN 2.380 nan 8.310 nan 0.000 1.795 135 G N 1.018 109.818 108.800 0.001 0.000 3.541 135 G HA2 0.514 4.475 3.960 0.000 0.000 0.253 135 G HA3 0.514 4.475 3.960 0.000 0.000 0.253 135 G C 0.711 175.612 174.900 0.000 0.000 1.017 135 G CA 0.587 45.688 45.100 0.002 0.000 1.832 135 G HN 1.095 nan 8.290 nan 0.000 0.649 136 G N 0.168 108.965 108.800 -0.004 0.000 2.583 136 G HA2 0.409 4.369 3.960 0.000 0.000 0.214 136 G HA3 0.409 4.369 3.960 0.000 0.000 0.214 136 G C 0.012 174.905 174.900 -0.011 0.000 2.072 136 G CA 0.044 45.140 45.100 -0.006 0.000 0.745 136 G HN 0.348 nan 8.290 nan 0.000 0.762 137 T N 0.931 115.475 114.554 -0.016 0.000 2.792 137 T HA 0.704 5.054 4.350 0.000 0.000 0.280 137 T C -0.411 174.268 174.700 -0.035 0.000 0.990 137 T CA -0.069 62.015 62.100 -0.027 0.000 0.960 137 T CB 1.678 70.530 68.868 -0.027 0.000 0.939 137 T HN 0.650 nan 8.240 nan 0.000 0.439 138 A N 2.152 124.940 122.820 -0.053 0.000 2.356 138 A HA 0.958 5.279 4.320 0.000 0.000 0.323 138 A C -0.529 176.993 177.584 -0.105 0.000 1.119 138 A CA -0.959 51.039 52.037 -0.066 0.000 0.790 138 A CB 1.245 20.209 19.000 -0.060 0.000 1.273 138 A HN 1.072 nan 8.150 nan 0.000 0.452 139 A N 0.904 123.667 122.820 -0.096 0.000 2.355 139 A HA 0.786 5.106 4.320 0.000 0.000 0.317 139 A C -0.723 176.789 177.584 -0.120 0.000 1.094 139 A CA -0.427 51.540 52.037 -0.117 0.000 0.764 139 A CB 0.650 19.611 19.000 -0.065 0.000 1.230 139 A HN 1.982 nan 8.150 nan 0.000 0.448 140 L N -0.307 120.805 121.223 -0.185 0.000 2.403 140 L HA 1.104 5.445 4.340 0.000 0.000 0.253 140 L C 0.028 176.830 176.870 -0.113 0.000 1.045 140 L CA -0.105 54.658 54.840 -0.129 0.000 0.845 140 L CB 1.463 43.426 42.059 -0.160 0.000 1.447 140 L HN 1.418 nan 8.230 nan 0.000 0.411 141 G N -1.439 107.423 108.800 0.103 0.000 2.428 141 G HA2 0.517 4.477 3.960 0.000 0.000 0.304 141 G HA3 0.517 4.477 3.960 0.000 0.000 0.304 141 G C -2.038 173.136 174.900 0.457 0.000 1.303 141 G CA -0.391 44.926 45.100 0.362 0.000 0.825 141 G HN 0.807 nan 8.290 nan 0.000 0.484 142 c N -0.253 118.617 118.600 0.450 0.000 2.408 142 c HA 0.728 5.298 4.570 0.000 0.000 0.321 142 c C -0.227 173.972 174.090 0.182 0.000 1.245 142 c CA -0.535 55.928 56.329 0.224 0.000 1.523 142 c CB 0.587 43.121 42.510 0.040 0.000 2.178 142 c HN 0.765 nan 8.230 nan 0.000 0.488 143 L N 4.894 126.212 121.223 0.158 0.000 2.264 143 L HA 0.663 5.004 4.340 0.000 0.000 0.289 143 L C -0.540 176.386 176.870 0.093 0.000 1.044 143 L CA 0.240 55.174 54.840 0.156 0.000 0.807 143 L CB 1.099 43.282 42.059 0.206 0.000 1.192 143 L HN 0.516 nan 8.230 nan 0.000 0.425 144 V N 5.887 125.857 119.914 0.093 0.000 2.294 144 V HA 0.444 4.564 4.120 0.000 0.000 0.272 144 V C 0.192 176.382 176.094 0.160 0.000 1.027 144 V CA -0.686 61.642 62.300 0.047 0.000 0.823 144 V CB 0.565 32.391 31.823 0.005 0.000 1.030 144 V HN 0.672 nan 8.190 nan 0.000 0.457 145 K N 2.678 123.138 120.400 0.099 0.000 2.164 145 K HA 0.417 4.737 4.320 0.000 0.000 0.258 145 K C -0.680 176.006 176.600 0.144 0.000 0.951 145 K CA -0.635 55.745 56.287 0.155 0.000 0.844 145 K CB 1.272 33.900 32.500 0.213 0.000 1.099 145 K HN 0.695 nan 8.250 nan 0.000 0.435 146 D N 1.790 122.254 120.400 0.106 0.000 2.848 146 D HA -0.197 4.443 4.640 0.000 0.000 0.245 146 D C -0.984 175.375 176.300 0.099 0.000 1.122 146 D CA 1.070 55.100 54.000 0.050 0.000 0.769 146 D CB -1.514 39.320 40.800 0.056 0.000 1.025 146 D HN 0.471 nan 8.370 nan 0.000 0.423 147 Y N -1.487 118.836 120.300 0.037 0.000 2.562 147 Y HA 0.817 5.367 4.550 0.001 0.000 0.343 147 Y C -1.017 175.024 175.900 0.236 0.000 1.025 147 Y CA -1.761 56.330 58.100 -0.015 0.000 1.082 147 Y CB 1.615 39.897 38.460 -0.295 0.000 1.264 147 Y HN -0.025 nan 8.280 nan 0.000 0.478 148 F N 3.411 123.485 119.950 0.207 0.000 2.622 148 F HA 0.642 5.169 4.527 0.000 0.000 0.318 148 F C -3.010 173.016 175.800 0.377 0.000 1.135 148 F CA -2.058 56.111 58.000 0.281 0.000 1.015 148 F CB 2.316 41.387 39.000 0.118 0.000 1.275 148 F HN 0.437 nan 8.300 nan 0.000 0.457 149 P HA 0.319 nan 4.420 nan 0.000 0.321 149 P C -0.968 176.360 177.300 0.046 0.000 1.304 149 P CA -0.290 62.476 63.100 -0.556 0.000 0.759 149 P CB 1.076 32.276 31.700 -0.834 0.000 1.385 150 E N -0.124 119.949 120.200 -0.212 0.000 2.392 150 E HA 0.247 4.597 4.350 0.000 0.000 0.256 150 E C -1.768 174.789 176.600 -0.073 0.000 1.145 150 E CA -1.174 55.164 56.400 -0.104 0.000 0.929 150 E CB -0.392 29.090 29.700 -0.364 0.000 0.998 150 E HN 0.440 nan 8.360 nan 0.000 0.442 151 P HA 0.315 nan 4.420 nan 0.000 0.286 151 P C -1.165 176.129 177.300 -0.011 0.000 1.292 151 P CA -0.559 62.526 63.100 -0.025 0.000 0.842 151 P CB 0.989 32.654 31.700 -0.059 0.000 1.207 152 V N -0.325 119.536 119.914 -0.088 0.000 2.680 152 V HA 0.418 4.538 4.120 0.000 0.000 0.309 152 V C -0.033 175.991 176.094 -0.116 0.000 1.052 152 V CA -0.321 61.872 62.300 -0.179 0.000 0.908 152 V CB 2.113 33.629 31.823 -0.512 0.000 1.001 152 V HN 0.590 nan 8.190 nan 0.000 0.431 153 T N 3.808 118.296 114.554 -0.110 0.000 2.829 153 T HA 0.730 5.081 4.350 0.000 0.000 0.282 153 T C -0.331 174.304 174.700 -0.108 0.000 0.990 153 T CA -0.273 61.774 62.100 -0.089 0.000 1.028 153 T CB 1.592 70.412 68.868 -0.080 0.000 0.951 153 T HN 0.417 nan 8.240 nan 0.000 0.460 163 S N 0.026 115.745 115.700 0.031 0.000 3.581 163 S HA -0.193 4.277 4.470 0.000 0.000 0.354 163 S C 1.256 175.865 174.600 0.016 0.000 1.059 163 S CA 2.187 60.389 58.200 0.003 0.000 1.060 163 S CB -1.382 61.816 63.200 -0.004 0.000 0.908 163 S HN 1.328 nan 8.310 nan 0.000 0.475 164 G N -1.007 107.816 108.800 0.038 0.000 2.175 164 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 164 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 164 G C 0.907 175.839 174.900 0.052 0.000 0.982 164 G CA 0.971 46.095 45.100 0.041 0.000 0.641 164 G HN 1.768 nan 8.290 nan 0.000 0.527 165 A N -0.924 121.933 122.820 0.062 0.000 2.067 165 A HA 0.576 4.896 4.320 0.000 0.000 0.217 165 A C 1.182 178.809 177.584 0.070 0.000 1.156 165 A CA 1.619 53.688 52.037 0.054 0.000 0.683 165 A CB 0.081 19.107 19.000 0.044 0.000 0.808 165 A HN 1.236 nan 8.150 nan 0.000 0.455 166 L N 1.011 122.303 121.223 0.116 0.000 2.295 166 L HA 0.410 4.750 4.340 0.000 0.000 0.281 166 L C 1.054 177.987 176.870 0.105 0.000 1.018 166 L CA 0.662 55.574 54.840 0.120 0.000 0.841 166 L CB 1.312 43.485 42.059 0.189 0.000 1.218 166 L HN 0.302 nan 8.230 nan 0.000 0.424 167 T N -0.939 113.642 114.554 0.045 0.000 3.026 167 T HA 0.142 4.493 4.350 0.000 0.000 0.245 167 T C 0.923 175.601 174.700 -0.036 0.000 1.004 167 T CA 0.367 62.476 62.100 0.015 0.000 1.069 167 T CB -0.071 68.799 68.868 0.003 0.000 1.005 167 T HN 0.448 nan 8.240 nan 0.000 0.472 168 S N 1.027 116.707 115.700 -0.033 0.000 2.537 168 S HA 0.483 4.953 4.470 0.000 0.000 0.286 168 S C 0.932 175.481 174.600 -0.086 0.000 1.299 168 S CA 0.717 58.884 58.200 -0.055 0.000 1.067 168 S CB -0.890 62.291 63.200 -0.031 0.000 0.864 168 S HN 1.414 nan 8.310 nan 0.000 0.494 172 H N 2.195 121.185 119.070 -0.133 0.000 2.708 172 H HA 0.464 5.020 4.556 0.001 0.000 0.320 172 H C -0.605 174.562 175.328 -0.269 0.000 0.991 172 H CA -0.331 55.554 56.048 -0.271 0.000 1.243 172 H CB 2.230 31.729 29.762 -0.440 0.000 1.446 172 H HN 0.587 nan 8.280 nan 0.000 0.502 173 T N 5.040 119.525 114.554 -0.115 0.000 2.744 173 T HA 0.251 4.601 4.350 0.000 0.000 0.291 173 T C 0.322 174.968 174.700 -0.091 0.000 0.957 173 T CA -0.407 61.690 62.100 -0.005 0.000 1.002 173 T CB 0.133 69.033 68.868 0.053 0.000 0.919 173 T HN 0.193 nan 8.240 nan 0.000 0.468 174 F N 3.578 123.597 119.950 0.114 0.000 2.380 174 F HA 0.401 4.928 4.527 0.000 0.000 0.325 174 F C -1.560 174.288 175.800 0.080 0.000 1.136 174 F CA -2.270 55.786 58.000 0.094 0.000 1.171 174 F CB 0.107 39.159 39.000 0.087 0.000 1.230 174 F HN 0.356 nan 8.300 nan 0.000 0.554 175 P HA 0.160 nan 4.420 nan 0.000 0.269 175 P C -0.895 176.514 177.300 0.183 0.000 1.215 175 P CA -0.315 62.886 63.100 0.169 0.000 0.780 175 P CB 0.417 32.199 31.700 0.138 0.000 0.898 176 A N 1.952 124.860 122.820 0.146 0.000 2.386 176 A HA 0.411 4.731 4.320 0.000 0.000 0.246 176 A C -0.326 177.358 177.584 0.167 0.000 1.089 176 A CA -0.037 52.104 52.037 0.174 0.000 0.790 176 A CB 0.163 19.239 19.000 0.126 0.000 1.042 176 A HN 0.386 nan 8.150 nan 0.000 0.497 177 V N 1.327 121.354 119.914 0.188 0.000 2.638 177 V HA 0.329 4.450 4.120 0.000 0.000 0.306 177 V C -0.947 175.235 176.094 0.147 0.000 1.052 177 V CA -0.550 61.838 62.300 0.147 0.000 0.885 177 V CB 1.655 33.528 31.823 0.083 0.000 0.999 177 V HN 0.818 nan 8.190 nan 0.000 0.424 178 L N 5.617 126.904 121.223 0.107 0.000 2.278 178 L HA 0.482 4.823 4.340 0.000 0.000 0.287 178 L C 0.209 177.027 176.870 -0.087 0.000 1.072 178 L CA 0.570 55.370 54.840 -0.068 0.000 0.819 178 L CB 0.999 43.021 42.059 -0.061 0.000 1.176 178 L HN 0.717 nan 8.230 nan 0.000 0.435 179 Q N 1.977 121.696 119.800 -0.135 0.000 2.249 179 Q HA 0.471 4.811 4.340 0.000 0.000 0.226 179 Q C 0.421 176.356 176.000 -0.109 0.000 0.983 179 Q CA -0.410 55.337 55.803 -0.095 0.000 0.930 179 Q CB 1.087 29.776 28.738 -0.082 0.000 1.193 179 Q HN 0.834 nan 8.270 nan 0.000 0.508 183 G N 1.407 110.085 108.800 -0.203 0.000 2.159 183 G HA2 -0.164 3.797 3.960 0.000 0.000 0.256 183 G HA3 -0.164 3.797 3.960 0.000 0.000 0.256 183 G C -0.253 174.425 174.900 -0.370 0.000 0.977 183 G CA 0.428 45.356 45.100 -0.287 0.000 0.652 183 G HN 0.612 nan 8.290 nan 0.000 0.531 184 L N -0.323 120.716 121.223 -0.308 0.000 2.334 184 L HA 0.708 5.049 4.340 0.000 0.000 0.272 184 L C 0.471 177.091 176.870 -0.416 0.000 1.020 184 L CA -1.825 52.839 54.840 -0.294 0.000 0.812 184 L CB 0.630 42.601 42.059 -0.147 0.000 1.264 184 L HN 0.104 nan 8.230 nan 0.000 0.439 185 Y N -0.034 120.059 120.300 -0.346 0.000 2.354 185 Y HA 0.539 5.090 4.550 0.000 0.000 0.322 185 Y C 0.666 176.271 175.900 -0.492 0.000 1.253 185 Y CA -0.310 57.486 58.100 -0.507 0.000 1.272 185 Y CB 1.654 39.619 38.460 -0.825 0.000 1.255 185 Y HN 0.541 nan 8.280 nan 0.000 0.500 186 S N 2.839 118.546 115.700 0.010 0.000 2.649 186 S HA 0.679 5.149 4.470 0.000 0.000 0.274 186 S C -1.687 173.043 174.600 0.216 0.000 1.176 186 S CA -0.721 57.571 58.200 0.154 0.000 0.988 186 S CB -0.013 63.244 63.200 0.095 0.000 1.071 186 S HN 0.606 nan 8.310 nan 0.000 0.478 187 L N 2.407 123.808 121.223 0.297 0.000 2.279 187 L HA 1.056 5.396 4.340 0.000 0.000 0.262 187 L C -0.371 176.621 176.870 0.204 0.000 1.019 187 L CA -0.658 54.326 54.840 0.240 0.000 0.823 187 L CB 1.578 43.794 42.059 0.263 0.000 1.358 187 L HN 0.600 nan 8.230 nan 0.000 0.432 188 S N -0.717 115.122 115.700 0.231 0.000 2.548 188 S HA 0.821 5.291 4.470 0.000 0.000 0.286 188 S C -0.666 174.177 174.600 0.405 0.000 1.098 188 S CA -0.493 57.858 58.200 0.252 0.000 0.930 188 S CB 1.464 64.757 63.200 0.155 0.000 1.070 188 S HN 0.989 nan 8.310 nan 0.000 0.480 189 S N 1.353 117.277 115.700 0.373 0.000 2.659 189 S HA 0.678 5.148 4.470 0.000 0.000 0.312 189 S C -0.471 174.426 174.600 0.494 0.000 1.114 189 S CA -0.495 57.961 58.200 0.427 0.000 1.063 189 S CB 0.323 63.746 63.200 0.372 0.000 0.996 189 S HN 1.516 nan 8.310 nan 0.000 0.478 190 V N 2.699 122.831 119.914 0.363 0.000 3.019 190 V HA 1.005 5.125 4.120 0.000 0.000 0.317 190 V C -0.482 175.548 176.094 -0.107 0.000 1.094 190 V CA -0.706 61.691 62.300 0.162 0.000 1.000 190 V CB 1.574 33.527 31.823 0.216 0.000 1.060 190 V HN 0.722 nan 8.190 nan 0.000 0.443 191 V N 2.108 121.812 119.914 -0.350 0.000 2.851 191 V HA 0.749 4.869 4.120 0.000 0.000 0.307 191 V C -0.153 175.741 176.094 -0.333 0.000 1.129 191 V CA 0.471 62.509 62.300 -0.437 0.000 0.932 191 V CB 2.595 33.911 31.823 -0.845 0.000 1.024 191 V HN 1.441 nan 8.190 nan 0.000 0.426 192 T N 3.952 118.381 114.554 -0.208 0.000 2.795 192 T HA 0.801 5.152 4.350 0.000 0.000 0.282 192 T C -0.367 174.225 174.700 -0.181 0.000 0.980 192 T CA -0.252 61.749 62.100 -0.166 0.000 1.012 192 T CB 1.244 70.065 68.868 -0.078 0.000 0.936 192 T HN 1.522 nan 8.240 nan 0.000 0.457 193 V N -0.563 119.237 119.914 -0.190 0.000 3.130 193 V HA 0.805 4.925 4.120 0.000 0.000 0.310 193 V C -3.170 172.881 176.094 -0.071 0.000 1.158 193 V CA -3.384 58.831 62.300 -0.142 0.000 1.029 193 V CB 1.499 33.178 31.823 -0.239 0.000 1.057 193 V HN 0.615 nan 8.190 nan 0.000 0.436 194 P HA 0.261 nan 4.420 nan 0.000 0.268 194 P C 0.723 178.028 177.300 0.009 0.000 1.205 194 P CA 0.272 63.372 63.100 0.000 0.000 0.771 194 P CB 0.846 32.558 31.700 0.019 0.000 0.858 195 S N 1.284 116.986 115.700 0.003 0.000 2.402 195 S HA -0.141 4.329 4.470 0.000 0.000 0.229 195 S C 1.831 176.446 174.600 0.026 0.000 1.021 195 S CA 1.714 59.919 58.200 0.008 0.000 0.974 195 S CB -0.738 62.463 63.200 0.002 0.000 0.800 195 S HN 0.668 nan 8.310 nan 0.000 0.484 196 S N 2.219 117.935 115.700 0.026 0.000 2.423 196 S HA -0.089 4.381 4.470 0.000 0.000 0.231 196 S C 1.905 176.532 174.600 0.044 0.000 1.014 196 S CA 1.096 59.314 58.200 0.030 0.000 0.965 196 S CB -0.637 62.576 63.200 0.021 0.000 0.785 196 S HN 0.616 nan 8.310 nan 0.000 0.495 197 S N 1.974 117.713 115.700 0.065 0.000 2.489 197 S HA 0.170 4.640 4.470 0.000 0.000 0.228 197 S C 1.734 176.415 174.600 0.136 0.000 0.995 197 S CA 0.335 58.591 58.200 0.095 0.000 0.934 197 S CB -0.828 62.453 63.200 0.136 0.000 0.771 197 S HN 0.498 nan 8.310 nan 0.000 0.522 198 L N 1.378 122.684 121.223 0.138 0.000 2.012 198 L HA -0.016 4.325 4.340 0.000 0.000 0.210 198 L C 2.749 179.682 176.870 0.105 0.000 1.073 198 L CA 1.365 56.299 54.840 0.157 0.000 0.748 198 L CB -1.077 41.039 42.059 0.095 0.000 0.891 198 L HN 0.550 nan 8.230 nan 0.000 0.431 199 G N -1.041 107.798 108.800 0.065 0.000 2.956 199 G HA2 0.027 3.987 3.960 0.000 0.000 0.207 199 G HA3 0.027 3.987 3.960 0.000 0.000 0.207 199 G C 0.508 175.425 174.900 0.029 0.000 1.162 199 G CA 0.740 45.866 45.100 0.043 0.000 0.796 199 G HN 0.434 nan 8.290 nan 0.000 0.527 206 Y N 0.607 120.982 120.300 0.125 0.000 2.346 206 Y HA 0.735 5.286 4.550 0.001 0.000 0.332 206 Y C -0.217 175.849 175.900 0.276 0.000 0.985 206 Y CA -1.145 57.089 58.100 0.223 0.000 1.112 206 Y CB 1.736 40.331 38.460 0.225 0.000 1.170 206 Y HN 0.717 nan 8.280 nan 0.000 0.447 207 I N 3.775 124.569 120.570 0.372 0.000 2.436 207 I HA 0.417 4.587 4.170 0.000 0.000 0.289 207 I C -0.482 175.573 176.117 -0.104 0.000 1.010 207 I CA -0.878 60.503 61.300 0.134 0.000 1.098 207 I CB 1.302 39.327 38.000 0.042 0.000 1.266 207 I HN 0.684 nan 8.210 nan 0.000 0.434 208 c N 2.995 121.280 118.600 -0.525 0.000 2.369 208 c HA 0.577 5.147 4.570 0.000 0.000 0.358 208 c C -0.160 173.611 174.090 -0.531 0.000 1.274 208 c CA -0.798 54.886 56.329 -1.074 0.000 1.935 208 c CB -0.584 41.020 42.510 -1.509 0.000 2.431 208 c HN 0.808 nan 8.230 nan 0.000 0.545 209 N N 2.417 120.842 118.700 -0.458 0.000 2.501 209 N HA 0.510 5.250 4.740 0.000 0.000 0.245 209 N C -0.912 174.456 175.510 -0.237 0.000 0.974 209 N CA -0.412 52.483 53.050 -0.259 0.000 0.941 209 N CB 1.569 39.953 38.487 -0.171 0.000 1.122 209 N HN 0.650 nan 8.380 nan 0.000 0.507 210 V N 2.035 121.827 119.914 -0.204 0.000 2.370 210 V HA 0.368 4.489 4.120 0.000 0.000 0.279 210 V C -0.161 175.856 176.094 -0.129 0.000 1.029 210 V CA -0.736 61.457 62.300 -0.178 0.000 0.870 210 V CB 0.997 32.707 31.823 -0.189 0.000 0.984 210 V HN 0.624 nan 8.190 nan 0.000 0.451 211 N N 2.445 121.078 118.700 -0.112 0.000 2.407 211 N HA 0.297 5.037 4.740 0.000 0.000 0.277 211 N C -0.895 174.586 175.510 -0.048 0.000 0.995 211 N CA -0.449 52.556 53.050 -0.076 0.000 0.903 211 N CB 1.053 39.493 38.487 -0.077 0.000 1.218 211 N HN 0.805 nan 8.380 nan 0.000 0.487 212 H N 4.281 123.265 119.070 -0.143 0.000 2.736 212 H HA 0.212 4.768 4.556 0.000 0.000 0.271 212 H C 0.192 175.466 175.328 -0.089 0.000 1.184 212 H CA -0.495 55.465 56.048 -0.147 0.000 1.378 212 H CB 0.766 30.430 29.762 -0.163 0.000 1.428 212 H HN 0.437 nan 8.280 nan 0.000 0.500 213 K N 3.185 123.408 120.400 -0.296 0.000 2.103 213 K HA -0.050 4.270 4.320 0.000 0.000 0.207 213 K C -0.933 175.484 176.600 -0.305 0.000 1.048 213 K CA 0.685 56.826 56.287 -0.243 0.000 0.930 213 K CB -0.924 31.474 32.500 -0.171 0.000 0.716 213 K HN 0.543 nan 8.250 nan 0.000 0.444 214 P HA -0.133 nan 4.420 nan 0.000 0.215 214 P C 1.247 178.425 177.300 -0.204 0.000 1.157 214 P CA 1.754 64.638 63.100 -0.361 0.000 0.874 214 P CB -0.049 31.383 31.700 -0.447 0.000 0.790 215 S N -2.794 112.790 115.700 -0.194 0.000 2.575 215 S HA 0.114 4.584 4.470 0.000 0.000 0.215 215 S C 0.805 175.422 174.600 0.029 0.000 0.966 215 S CA 0.047 58.281 58.200 0.057 0.000 0.911 215 S CB -1.114 62.252 63.200 0.277 0.000 0.780 215 S HN 0.046 nan 8.310 nan 0.000 0.514 216 N N 1.320 119.998 118.700 -0.036 0.000 2.725 216 N HA -0.142 4.598 4.740 0.000 0.000 0.251 216 N C -1.308 174.203 175.510 0.002 0.000 1.031 216 N CA 1.116 54.151 53.050 -0.026 0.000 0.720 216 N CB -1.803 36.672 38.487 -0.020 0.000 0.930 216 N HN 0.571 nan 8.380 nan 0.000 0.543 217 T N 1.430 116.000 114.554 0.025 0.000 2.786 217 T HA 0.456 4.806 4.350 0.000 0.000 0.283 217 T C -0.040 174.660 174.700 -0.000 0.000 0.992 217 T CA -0.683 61.434 62.100 0.028 0.000 0.954 217 T CB 1.412 70.319 68.868 0.065 0.000 0.934 217 T HN 0.123 nan 8.240 nan 0.000 0.440 218 K N 2.132 122.517 120.400 -0.024 0.000 2.292 218 K HA 0.753 5.073 4.320 0.000 0.000 0.257 218 K C -1.177 175.389 176.600 -0.058 0.000 0.940 218 K CA -0.890 55.369 56.287 -0.046 0.000 0.811 218 K CB 2.303 34.775 32.500 -0.046 0.000 1.120 218 K HN 0.281 nan 8.250 nan 0.000 0.428 219 V N 2.320 122.184 119.914 -0.083 0.000 2.638 219 V HA 0.268 4.389 4.120 0.000 0.000 0.306 219 V C -1.094 174.933 176.094 -0.112 0.000 1.052 219 V CA -1.003 61.241 62.300 -0.093 0.000 0.885 219 V CB 1.995 33.751 31.823 -0.111 0.000 0.999 219 V HN 0.730 nan 8.190 nan 0.000 0.424 220 D N 3.444 123.788 120.400 -0.093 0.000 2.344 220 D HA 0.502 5.142 4.640 0.000 0.000 0.239 220 D C -0.450 175.801 176.300 -0.083 0.000 1.064 220 D CA -0.531 53.408 54.000 -0.102 0.000 0.829 220 D CB 2.476 43.233 40.800 -0.072 0.000 1.129 220 D HN 0.352 nan 8.370 nan 0.000 0.506 221 K N 1.676 122.014 120.400 -0.104 0.000 2.292 221 K HA 0.318 4.638 4.320 0.000 0.000 0.257 221 K C -0.284 176.313 176.600 -0.005 0.000 0.940 221 K CA -0.703 55.552 56.287 -0.052 0.000 0.811 221 K CB 1.893 34.357 32.500 -0.059 0.000 1.120 221 K HN 0.137 nan 8.250 nan 0.000 0.428 226 E N 4.616 124.902 120.200 0.144 0.000 2.383 226 E HA 0.625 4.976 4.350 0.000 0.000 0.275 226 E C -2.676 173.977 176.600 0.088 0.000 0.918 226 E CA -1.811 54.663 56.400 0.123 0.000 0.764 226 E CB 3.363 33.126 29.700 0.104 0.000 1.252 226 E HN 0.534 nan 8.360 nan 0.000 0.449 227 P HA 0.086 nan 4.420 nan 0.000 0.272 227 P C -0.626 176.701 177.300 0.045 0.000 1.223 227 P CA -0.105 63.027 63.100 0.053 0.000 0.784 227 P CB 0.907 32.634 31.700 0.045 0.000 0.923 228 K N 0.000 120.422 120.400 0.036 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.305 56.287 0.030 0.000 0.838 228 K CB 0.000 32.514 32.500 0.024 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543