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 3dnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.093 176.117 -0.040 0.000 1.063 1 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 1 I CB 0.000 37.775 38.000 -0.374 0.000 1.214 2 T N 2.708 117.237 114.554 -0.041 0.000 2.832 2 T HA 0.784 5.134 4.350 -0.000 0.000 0.296 2 T C 0.257 174.945 174.700 -0.020 0.000 0.968 2 T CA 0.453 62.545 62.100 -0.012 0.000 1.107 2 T CB 0.956 69.820 68.868 -0.007 0.000 0.916 2 T HN 1.183 nan 8.240 nan 0.000 0.517 3 G N 2.055 110.860 108.800 0.009 0.000 2.510 3 G HA2 0.549 4.509 3.960 -0.000 0.000 0.277 3 G HA3 0.549 4.509 3.960 -0.000 0.000 0.277 3 G C -1.277 173.663 174.900 0.066 0.000 1.223 3 G CA -0.680 44.435 45.100 0.025 0.000 0.887 3 G HN 0.648 nan 8.290 nan 0.000 0.485 4 T N 0.845 115.470 114.554 0.117 0.000 2.863 4 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 4 T C -0.066 174.718 174.700 0.140 0.000 1.009 4 T CA -0.335 61.839 62.100 0.123 0.000 0.989 4 T CB 1.587 70.541 68.868 0.144 0.000 1.004 4 T HN 0.518 nan 8.240 nan 0.000 0.455 5 S N 2.225 117.985 115.700 0.099 0.000 2.533 5 S HA 0.466 4.936 4.470 -0.000 0.000 0.282 5 S C 0.482 175.156 174.600 0.123 0.000 1.304 5 S CA -0.379 57.878 58.200 0.096 0.000 1.063 5 S CB 0.676 63.906 63.200 0.050 0.000 0.881 5 S HN 0.810 nan 8.310 nan 0.000 0.493 6 T N 1.583 116.230 114.554 0.156 0.000 2.838 6 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 6 T C -1.536 173.242 174.700 0.130 0.000 1.113 6 T CA -0.609 61.596 62.100 0.174 0.000 1.008 6 T CB 1.119 70.176 68.868 0.315 0.000 1.259 6 T HN 0.291 nan 8.240 nan 0.000 0.520 7 V N 1.978 121.952 119.914 0.099 0.000 2.482 7 V HA 0.731 4.851 4.120 -0.000 0.000 0.295 7 V C 0.786 176.906 176.094 0.044 0.000 1.026 7 V CA -0.466 61.871 62.300 0.062 0.000 0.856 7 V CB 1.148 32.996 31.823 0.042 0.000 1.001 7 V HN 1.111 nan 8.190 nan 0.000 0.424 8 G N 2.391 111.222 108.800 0.052 0.000 2.613 8 G HA2 0.720 4.680 3.960 -0.000 0.000 0.303 8 G HA3 0.720 4.680 3.960 -0.000 0.000 0.303 8 G C -1.218 173.697 174.900 0.024 0.000 1.312 8 G CA -0.721 44.420 45.100 0.069 0.000 1.036 8 G HN 0.709 nan 8.290 nan 0.000 0.513 9 V N -0.868 119.061 119.914 0.024 0.000 2.841 9 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 9 V C 0.185 176.056 176.094 -0.372 0.000 1.090 9 V CA 0.575 62.824 62.300 -0.086 0.000 0.930 9 V CB 1.755 33.604 31.823 0.043 0.000 1.014 9 V HN 1.527 nan 8.190 nan 0.000 0.425 10 G N 4.547 113.037 108.800 -0.517 0.000 2.634 10 G HA2 0.665 4.625 3.960 -0.000 0.000 0.309 10 G HA3 0.665 4.625 3.960 -0.000 0.000 0.309 10 G C -1.778 172.841 174.900 -0.469 0.000 1.299 10 G CA -0.963 43.623 45.100 -0.857 0.000 0.798 10 G HN 0.793 nan 8.290 nan 0.000 0.490 11 R N -0.825 119.506 120.500 -0.281 0.000 2.561 11 R HA 0.612 4.952 4.340 -0.000 0.000 0.297 11 R C 0.503 176.734 176.300 -0.114 0.000 0.969 11 R CA -0.013 56.055 56.100 -0.053 0.000 0.879 11 R CB 1.751 32.157 30.300 0.177 0.000 1.178 11 R HN 0.880 nan 8.270 nan 0.000 0.445 12 G N 0.702 109.418 108.800 -0.139 0.000 2.543 12 G HA2 0.157 4.117 3.960 -0.000 0.000 0.290 12 G HA3 0.157 4.117 3.960 -0.000 0.000 0.290 12 G C 0.722 175.583 174.900 -0.064 0.000 1.310 12 G CA -0.604 44.402 45.100 -0.156 0.000 1.025 12 G HN 0.420 nan 8.290 nan 0.000 0.502 13 V N -0.063 119.821 119.914 -0.050 0.000 2.469 13 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 13 V C 2.441 178.551 176.094 0.026 0.000 1.064 13 V CA 1.356 63.656 62.300 0.000 0.000 1.066 13 V CB -0.535 31.294 31.823 0.010 0.000 0.667 13 V HN 0.451 nan 8.190 nan 0.000 0.461 14 L N 0.053 121.292 121.223 0.026 0.000 2.611 14 L HA 0.324 4.663 4.340 -0.000 0.000 0.229 14 L C 1.673 178.556 176.870 0.022 0.000 1.137 14 L CA 0.768 55.626 54.840 0.030 0.000 0.901 14 L CB -0.407 41.674 42.059 0.037 0.000 1.098 14 L HN 0.537 nan 8.230 nan 0.000 0.456 15 G N 0.779 109.590 108.800 0.018 0.000 2.143 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 15 G C -0.069 174.842 174.900 0.020 0.000 0.981 15 G CA 0.262 45.379 45.100 0.029 0.000 0.665 15 G HN 0.537 nan 8.290 nan 0.000 0.528 16 D N 0.081 120.476 120.400 -0.009 0.000 2.302 16 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 16 D C 0.247 176.514 176.300 -0.055 0.000 1.094 16 D CA -0.374 53.608 54.000 -0.030 0.000 0.897 16 D CB 1.173 41.945 40.800 -0.047 0.000 1.200 16 D HN 0.438 nan 8.370 nan 0.000 0.429 17 Q N 1.098 120.881 119.800 -0.028 0.000 2.261 17 Q HA 0.277 4.617 4.340 -0.000 0.000 0.252 17 Q C -0.592 175.329 176.000 -0.130 0.000 0.915 17 Q CA -0.646 55.148 55.803 -0.014 0.000 0.915 17 Q CB 0.758 29.550 28.738 0.090 0.000 1.204 17 Q HN 0.551 nan 8.270 nan 0.000 0.421 18 K N 2.236 122.511 120.400 -0.208 0.000 2.551 18 K HA 0.413 4.733 4.320 -0.000 0.000 0.269 18 K C -1.290 175.188 176.600 -0.203 0.000 0.949 18 K CA -0.973 55.130 56.287 -0.307 0.000 0.849 18 K CB 0.959 32.999 32.500 -0.767 0.000 1.411 18 K HN 0.445 nan 8.250 nan 0.000 0.432 19 N N 1.701 120.347 118.700 -0.091 0.000 2.518 19 N HA 0.438 5.178 4.740 -0.000 0.000 0.283 19 N C -0.166 175.367 175.510 0.039 0.000 1.119 19 N CA -0.385 52.655 53.050 -0.017 0.000 0.983 19 N CB 0.763 39.270 38.487 0.032 0.000 1.139 19 N HN 0.582 nan 8.380 nan 0.000 0.465 20 I N -1.678 118.885 120.570 -0.012 0.000 2.608 20 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 20 I C -0.618 175.510 176.117 0.019 0.000 1.049 20 I CA -1.122 60.188 61.300 0.016 0.000 1.063 20 I CB 1.869 39.806 38.000 -0.105 0.000 1.248 20 I HN 0.137 nan 8.210 nan 0.000 0.424 21 N N 3.375 122.103 118.700 0.046 0.000 2.470 21 N HA 0.422 5.162 4.740 -0.000 0.000 0.268 21 N C -0.231 175.350 175.510 0.118 0.000 1.136 21 N CA 0.046 53.128 53.050 0.053 0.000 0.961 21 N CB 1.093 39.572 38.487 -0.014 0.000 1.067 21 N HN 0.846 nan 8.380 nan 0.000 0.468 22 T N -1.524 113.096 114.554 0.110 0.000 2.858 22 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 22 T C -0.463 174.353 174.700 0.193 0.000 1.052 22 T CA -0.829 61.361 62.100 0.150 0.000 1.009 22 T CB 1.654 70.660 68.868 0.231 0.000 1.241 22 T HN 0.183 nan 8.240 nan 0.000 0.542 23 T N 1.386 116.095 114.554 0.258 0.000 2.879 23 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 23 T C -1.874 173.028 174.700 0.337 0.000 0.993 23 T CA -0.476 61.772 62.100 0.246 0.000 0.975 23 T CB 0.914 69.869 68.868 0.145 0.000 0.981 23 T HN 0.638 nan 8.240 nan 0.000 0.439 24 Y N 2.428 122.805 120.300 0.127 0.000 2.326 24 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 24 Y C 0.018 175.919 175.900 0.002 0.000 1.023 24 Y CA -0.471 57.594 58.100 -0.059 0.000 1.143 24 Y CB 1.127 39.456 38.460 -0.218 0.000 1.183 24 Y HN 0.593 nan 8.280 nan 0.000 0.485 25 S N 4.763 120.029 115.700 -0.723 0.000 2.357 25 S HA 0.355 4.825 4.470 -0.000 0.000 0.209 25 S C 0.033 174.314 174.600 -0.531 0.000 0.981 25 S CA 0.262 58.090 58.200 -0.620 0.000 1.106 25 S CB -0.223 62.871 63.200 -0.175 0.000 1.266 25 S HN 1.041 nan 8.310 nan 0.000 0.410 26 T N 2.342 116.347 114.554 -0.915 0.000 13.097 26 T HA -0.268 4.082 4.350 -0.000 0.000 0.418 26 T C 0.112 174.484 174.700 -0.548 0.000 1.446 26 T CA 2.116 63.906 62.100 -0.517 0.000 2.371 26 T CB -1.631 67.115 68.868 -0.203 0.000 2.810 26 T HN 0.685 nan 8.240 nan 0.000 0.655 27 Y N -0.163 119.922 120.300 -0.359 0.000 2.519 27 Y HA 0.605 5.155 4.550 -0.000 0.000 0.324 27 Y C 0.037 175.673 175.900 -0.440 0.000 1.214 27 Y CA -1.081 56.796 58.100 -0.372 0.000 1.260 27 Y CB 0.725 38.837 38.460 -0.580 0.000 1.311 27 Y HN 0.244 nan 8.280 nan 0.000 0.505 28 Y N 0.710 121.070 120.300 0.100 0.000 2.341 28 Y HA 0.318 4.868 4.550 -0.000 0.000 0.340 28 Y C -1.014 174.907 175.900 0.035 0.000 0.997 28 Y CA -0.696 57.518 58.100 0.189 0.000 1.149 28 Y CB 0.202 38.820 38.460 0.263 0.000 1.171 28 Y HN 0.367 nan 8.280 nan 0.000 0.494 29 Y N 2.454 122.950 120.300 0.327 0.000 2.361 29 Y HA 0.346 4.896 4.550 -0.000 0.000 0.332 29 Y C 0.096 176.053 175.900 0.095 0.000 1.101 29 Y CA -1.116 57.111 58.100 0.211 0.000 1.137 29 Y CB 1.069 39.588 38.460 0.099 0.000 1.207 29 Y HN 0.420 nan 8.280 nan 0.000 0.463 30 L N 3.914 125.205 121.223 0.113 0.000 2.400 30 L HA 0.100 4.440 4.340 -0.000 0.000 0.262 30 L C -0.204 176.505 176.870 -0.269 0.000 1.309 30 L CA 0.496 55.087 54.840 -0.416 0.000 1.186 30 L CB -0.467 41.189 42.059 -0.671 0.000 1.375 30 L HN 0.587 nan 8.230 nan 0.000 0.433 31 Q N 2.048 121.787 119.800 -0.101 0.000 2.295 31 Q HA 0.157 4.497 4.340 -0.000 0.000 0.259 31 Q C -1.415 174.522 176.000 -0.105 0.000 0.966 31 Q CA -0.696 54.990 55.803 -0.196 0.000 0.763 31 Q CB 2.088 30.695 28.738 -0.219 0.000 1.283 31 Q HN 0.300 nan 8.270 nan 0.000 0.445 32 D N 3.146 123.464 120.400 -0.136 0.000 2.396 32 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 32 D C -0.260 175.897 176.300 -0.238 0.000 1.121 32 D CA -0.181 53.731 54.000 -0.147 0.000 0.853 32 D CB 0.742 41.386 40.800 -0.259 0.000 1.043 32 D HN 0.640 nan 8.370 nan 0.000 0.500 33 N N 1.241 119.847 118.700 -0.156 0.000 2.398 33 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 33 N C 1.380 176.820 175.510 -0.117 0.000 1.122 33 N CA 0.477 53.448 53.050 -0.131 0.000 0.866 33 N CB 0.456 38.906 38.487 -0.063 0.000 0.970 33 N HN 0.462 nan 8.380 nan 0.000 0.462 34 T N -1.949 112.522 114.554 -0.138 0.000 3.088 34 T HA 0.125 4.475 4.350 -0.000 0.000 0.259 34 T C 0.689 175.277 174.700 -0.187 0.000 1.122 34 T CA 0.119 62.146 62.100 -0.122 0.000 1.095 34 T CB 0.131 68.943 68.868 -0.094 0.000 0.930 34 T HN 0.002 nan 8.240 nan 0.000 0.508 35 R N 1.119 121.425 120.500 -0.323 0.000 2.371 35 R HA 0.560 4.900 4.340 -0.000 0.000 0.312 35 R C 1.058 177.032 176.300 -0.543 0.000 0.980 35 R CA -0.130 55.587 56.100 -0.640 0.000 0.867 35 R CB 1.272 30.918 30.300 -1.092 0.000 1.163 35 R HN 0.382 nan 8.270 nan 0.000 0.492 36 G N 2.829 111.479 108.800 -0.249 0.000 2.566 36 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.280 36 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.280 36 G C 0.256 175.134 174.900 -0.036 0.000 1.225 36 G CA 0.066 45.143 45.100 -0.040 0.000 0.966 36 G HN 0.606 nan 8.290 nan 0.000 0.560 37 N N 3.089 121.799 118.700 0.018 0.000 2.362 37 N HA 0.423 5.162 4.740 -0.000 0.000 0.204 37 N C 0.974 176.586 175.510 0.171 0.000 1.166 37 N CA 1.757 54.855 53.050 0.080 0.000 0.831 37 N CB 0.054 38.593 38.487 0.088 0.000 1.008 37 N HN 1.938 nan 8.380 nan 0.000 0.472 38 G N 0.295 109.115 108.800 0.032 0.000 2.587 38 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.686 38 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.686 38 G C -1.149 173.704 174.900 -0.078 0.000 1.236 38 G CA -0.934 44.096 45.100 -0.116 0.000 0.820 38 G HN 0.100 nan 8.290 nan 0.000 0.645 39 I N 0.490 120.870 120.570 -0.317 0.000 2.406 39 I HA 0.596 4.765 4.170 -0.000 0.000 0.290 39 I C -0.591 175.422 176.117 -0.174 0.000 0.999 39 I CA -0.638 60.597 61.300 -0.107 0.000 1.124 39 I CB 1.513 39.383 38.000 -0.215 0.000 1.289 39 I HN 0.347 nan 8.210 nan 0.000 0.441 40 F N 3.323 123.395 119.950 0.203 0.000 2.518 40 F HA 0.470 4.997 4.527 -0.000 0.000 0.323 40 F C 0.168 176.068 175.800 0.168 0.000 1.129 40 F CA -0.595 57.489 58.000 0.140 0.000 0.920 40 F CB 2.268 41.350 39.000 0.137 0.000 1.160 40 F HN 0.232 nan 8.300 nan 0.000 0.440 41 T N 2.607 117.251 114.554 0.151 0.000 2.829 41 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 41 T C -1.277 173.474 174.700 0.086 0.000 0.999 41 T CA -0.681 61.530 62.100 0.184 0.000 0.983 41 T CB 0.950 69.865 68.868 0.079 0.000 0.968 41 T HN 0.253 nan 8.240 nan 0.000 0.446 42 Y N 0.648 121.129 120.300 0.302 0.000 2.524 42 Y HA 0.497 5.047 4.550 -0.000 0.000 0.344 42 Y C 0.071 176.221 175.900 0.416 0.000 1.012 42 Y CA -1.355 56.942 58.100 0.328 0.000 1.068 42 Y CB 1.288 39.875 38.460 0.210 0.000 1.249 42 Y HN 0.474 nan 8.280 nan 0.000 0.468 43 D N 0.881 121.590 120.400 0.516 0.000 2.359 43 D HA 0.425 5.065 4.640 -0.000 0.000 0.230 43 D C 0.230 176.678 176.300 0.246 0.000 1.118 43 D CA -0.101 54.122 54.000 0.371 0.000 0.844 43 D CB 1.624 42.395 40.800 -0.050 0.000 1.059 43 D HN 0.683 nan 8.370 nan 0.000 0.493 44 A N 3.982 126.956 122.820 0.257 0.000 2.218 44 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 44 A C 0.939 178.583 177.584 0.100 0.000 1.168 44 A CA 0.199 52.345 52.037 0.180 0.000 0.804 44 A CB -0.335 18.805 19.000 0.233 0.000 0.834 44 A HN 0.757 nan 8.150 nan 0.000 0.482 45 K N -2.500 117.927 120.400 0.046 0.000 3.069 45 K HA -0.290 4.030 4.320 -0.000 0.000 0.267 45 K C -0.403 176.130 176.600 -0.112 0.000 1.082 45 K CA 0.709 56.919 56.287 -0.128 0.000 0.782 45 K CB -2.374 30.087 32.500 -0.066 0.000 1.230 45 K HN 0.602 nan 8.250 nan 0.000 0.488 46 Y N -3.248 117.141 120.300 0.149 0.000 4.907 46 Y HA -0.338 4.212 4.550 -0.000 0.000 0.246 46 Y C 0.794 176.676 175.900 -0.030 0.000 0.968 46 Y CA 1.196 59.341 58.100 0.074 0.000 1.961 46 Y CB -1.645 36.857 38.460 0.070 0.000 1.487 46 Y HN 0.273 nan 8.280 nan 0.000 0.575 47 R N 0.105 120.644 120.500 0.065 0.000 2.606 47 R HA 0.635 4.975 4.340 -0.000 0.000 0.249 47 R C 1.399 177.579 176.300 -0.200 0.000 1.127 47 R CA 0.304 56.380 56.100 -0.041 0.000 1.133 47 R CB 0.108 30.405 30.300 -0.004 0.000 1.243 47 R HN 0.256 nan 8.270 nan 0.000 0.558 48 T N -3.964 110.464 114.554 -0.211 0.000 3.054 48 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 48 T C 0.534 175.262 174.700 0.047 0.000 1.035 48 T CA -0.389 61.558 62.100 -0.256 0.000 0.941 48 T CB -0.192 68.511 68.868 -0.275 0.000 1.026 48 T HN 0.604 nan 8.240 nan 0.000 0.533 49 T N 1.820 116.388 114.554 0.024 0.000 2.814 49 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 49 T C -0.214 174.518 174.700 0.053 0.000 0.956 49 T CA -0.729 61.393 62.100 0.037 0.000 1.123 49 T CB 0.671 69.547 68.868 0.012 0.000 0.902 49 T HN 0.289 nan 8.240 nan 0.000 0.528 50 L N 4.867 126.104 121.223 0.024 0.000 2.342 50 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 50 L C -1.115 175.689 176.870 -0.110 0.000 1.008 50 L CA -2.424 52.397 54.840 -0.033 0.000 0.818 50 L CB 2.439 44.468 42.059 -0.049 0.000 1.296 50 L HN 0.488 nan 8.230 nan 0.000 0.427 51 P HA 0.128 nan 4.420 nan 0.000 0.240 51 P C 0.606 177.840 177.300 -0.109 0.000 1.190 51 P CA 0.710 63.613 63.100 -0.327 0.000 0.781 51 P CB 0.807 31.948 31.700 -0.932 0.000 0.931 52 G N 0.757 109.550 108.800 -0.013 0.000 2.508 52 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 52 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 52 G C -0.619 174.409 174.900 0.214 0.000 1.287 52 G CA -0.129 45.035 45.100 0.106 0.000 0.916 52 G HN 0.554 nan 8.290 nan 0.000 0.574 53 S N -0.527 115.325 115.700 0.254 0.000 2.454 53 S HA 0.646 5.116 4.470 -0.000 0.000 0.306 53 S C -0.048 174.722 174.600 0.283 0.000 1.100 53 S CA -0.227 58.121 58.200 0.248 0.000 1.087 53 S CB 1.923 65.168 63.200 0.075 0.000 1.019 53 S HN 1.864 nan 8.310 nan 0.000 0.480 54 L N 4.372 125.714 121.223 0.198 0.000 2.615 54 L HA 0.067 4.407 4.340 -0.000 0.000 0.284 54 L C 0.187 177.151 176.870 0.155 0.000 1.237 54 L CA 0.239 55.013 54.840 -0.110 0.000 0.905 54 L CB -0.122 41.881 42.059 -0.093 0.000 1.149 54 L HN 0.876 nan 8.230 nan 0.000 0.499 55 W N 7.058 128.348 121.300 -0.016 0.000 2.381 55 W HA 0.426 5.086 4.660 -0.000 0.000 0.321 55 W C -0.488 176.050 176.519 0.031 0.000 1.407 55 W CA -0.302 57.066 57.345 0.039 0.000 1.274 55 W CB 0.575 30.043 29.460 0.014 0.000 1.310 55 W HN 0.740 nan 8.180 nan 0.000 0.551 56 A N 5.780 128.501 122.820 -0.165 0.000 2.342 56 A HA 0.448 4.768 4.320 -0.000 0.000 0.323 56 A C -1.101 176.368 177.584 -0.193 0.000 1.125 56 A CA -0.543 51.237 52.037 -0.428 0.000 0.785 56 A CB 1.498 19.971 19.000 -0.878 0.000 1.221 56 A HN 0.607 nan 8.150 nan 0.000 0.463 57 D N 1.690 122.113 120.400 0.038 0.000 2.934 57 D HA 0.497 5.137 4.640 -0.000 0.000 0.230 57 D C 0.717 177.175 176.300 0.264 0.000 1.204 57 D CA 0.130 54.186 54.000 0.094 0.000 0.873 57 D CB 2.391 43.093 40.800 -0.163 0.000 1.645 57 D HN 0.435 nan 8.370 nan 0.000 0.502 58 A N 2.958 125.907 122.820 0.216 0.000 1.969 58 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 58 A C 1.121 178.846 177.584 0.236 0.000 1.169 58 A CA 1.829 53.989 52.037 0.204 0.000 0.635 58 A CB -0.034 19.028 19.000 0.104 0.000 0.810 58 A HN 0.654 nan 8.150 nan 0.000 0.445 59 D N -4.222 116.212 120.400 0.056 0.000 2.527 59 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 59 D C 0.338 176.373 176.300 -0.440 0.000 1.217 59 D CA 0.169 54.119 54.000 -0.083 0.000 0.819 59 D CB -0.649 40.112 40.800 -0.065 0.000 1.061 59 D HN 0.122 nan 8.370 nan 0.000 0.515 60 N N 0.194 118.545 118.700 -0.582 0.000 2.800 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 60 N C -1.146 174.157 175.510 -0.344 0.000 1.078 60 N CA 0.801 53.495 53.050 -0.594 0.000 0.804 60 N CB -1.094 36.755 38.487 -1.064 0.000 1.135 60 N HN 0.559 nan 8.380 nan 0.000 0.565 61 Q N -0.570 118.951 119.800 -0.465 0.000 2.331 61 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 61 Q C -0.670 175.020 176.000 -0.517 0.000 1.006 61 Q CA -0.423 55.217 55.803 -0.272 0.000 0.818 61 Q CB 0.812 29.581 28.738 0.052 0.000 1.276 61 Q HN 0.223 nan 8.270 nan 0.000 0.450 62 F N 1.958 121.616 119.950 -0.485 0.000 2.530 62 F HA 0.315 4.842 4.527 -0.000 0.000 0.318 62 F C -0.133 175.406 175.800 -0.435 0.000 1.356 62 F CA -0.320 57.474 58.000 -0.343 0.000 1.135 62 F CB 0.319 39.115 39.000 -0.339 0.000 1.315 62 F HN 0.549 nan 8.300 nan 0.000 0.549 63 F N 0.431 120.439 119.950 0.096 0.000 2.678 63 F HA 0.434 4.961 4.527 -0.000 0.000 0.305 63 F C 1.429 177.278 175.800 0.083 0.000 1.090 63 F CA -0.512 57.529 58.000 0.069 0.000 1.272 63 F CB -0.237 38.782 39.000 0.032 0.000 1.060 63 F HN 0.145 nan 8.300 nan 0.000 0.576 64 A N 0.263 123.230 122.820 0.245 0.000 2.351 64 A HA 0.364 4.684 4.320 -0.000 0.000 0.257 64 A C 1.595 179.320 177.584 0.235 0.000 1.087 64 A CA 0.370 52.545 52.037 0.230 0.000 0.798 64 A CB 0.230 19.373 19.000 0.238 0.000 1.033 64 A HN 0.333 nan 8.150 nan 0.000 0.488 65 S N 0.878 116.712 115.700 0.222 0.000 2.383 65 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 65 S C 1.687 176.464 174.600 0.295 0.000 1.030 65 S CA 1.900 60.231 58.200 0.218 0.000 1.002 65 S CB -0.809 62.508 63.200 0.195 0.000 0.829 65 S HN 0.828 nan 8.310 nan 0.000 0.467 66 Y N 2.830 123.278 120.300 0.247 0.000 2.333 66 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 66 Y C 1.483 177.696 175.900 0.522 0.000 1.144 66 Y CA 1.695 60.014 58.100 0.365 0.000 1.228 66 Y CB -0.363 38.236 38.460 0.233 0.000 0.985 66 Y HN 0.255 nan 8.280 nan 0.000 0.542 67 D N -0.515 120.127 120.400 0.403 0.000 2.234 67 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 67 D C 2.287 178.518 176.300 -0.115 0.000 0.962 67 D CA 1.019 55.141 54.000 0.204 0.000 0.855 67 D CB -0.496 40.457 40.800 0.254 0.000 0.951 67 D HN 0.418 nan 8.370 nan 0.000 0.500 68 A N 1.934 124.736 122.820 -0.031 0.000 1.892 68 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 68 A C -0.209 177.242 177.584 -0.220 0.000 1.188 68 A CA 1.565 53.538 52.037 -0.107 0.000 0.631 68 A CB -1.592 17.398 19.000 -0.017 0.000 0.822 68 A HN 0.197 nan 8.150 nan 0.000 0.447 69 P HA -0.085 nan 4.420 nan 0.000 0.218 69 P C 1.597 178.636 177.300 -0.435 0.000 1.148 69 P CA 1.806 64.704 63.100 -0.336 0.000 0.822 69 P CB -0.103 31.342 31.700 -0.424 0.000 0.784 70 A N -0.566 121.899 122.820 -0.592 0.000 1.872 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 70 A C 2.322 179.552 177.584 -0.591 0.000 1.187 70 A CA 1.490 53.085 52.037 -0.737 0.000 0.614 70 A CB -1.649 16.401 19.000 -1.585 0.000 0.826 70 A HN -0.008 nan 8.150 nan 0.000 0.442 71 V N 0.916 120.487 119.914 -0.571 0.000 2.250 71 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 71 V C 2.221 178.090 176.094 -0.375 0.000 1.060 71 V CA 2.561 64.576 62.300 -0.475 0.000 1.030 71 V CB -0.796 30.782 31.823 -0.408 0.000 0.643 71 V HN 0.514 nan 8.190 nan 0.000 0.445 72 D N -0.224 119.941 120.400 -0.392 0.000 2.149 72 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 72 D C 2.222 178.324 176.300 -0.330 0.000 0.972 72 D CA 1.464 55.176 54.000 -0.480 0.000 0.835 72 D CB -0.347 40.254 40.800 -0.332 0.000 0.966 72 D HN 0.429 nan 8.370 nan 0.000 0.476 73 A N 0.326 122.965 122.820 -0.301 0.000 1.908 73 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 73 A C 2.057 179.615 177.584 -0.043 0.000 1.181 73 A CA 1.910 53.799 52.037 -0.246 0.000 0.627 73 A CB -0.793 18.038 19.000 -0.282 0.000 0.818 73 A HN 0.281 nan 8.150 nan 0.000 0.445 74 H N -2.497 116.457 119.070 -0.194 0.000 2.307 74 H HA -0.122 4.434 4.556 -0.000 0.000 0.303 74 H C 1.880 177.136 175.328 -0.119 0.000 1.073 74 H CA 2.094 58.050 56.048 -0.153 0.000 1.338 74 H CB -0.470 29.134 29.762 -0.263 0.000 1.389 74 H HN 0.533 nan 8.280 nan 0.000 0.503 75 Y N -0.296 119.843 120.300 -0.269 0.000 2.145 75 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 75 Y C 1.694 177.495 175.900 -0.165 0.000 1.145 75 Y CA 1.798 59.714 58.100 -0.307 0.000 1.148 75 Y CB -0.430 37.771 38.460 -0.431 0.000 0.981 75 Y HN 0.247 nan 8.280 nan 0.000 0.507 76 Y N -0.451 119.880 120.300 0.052 0.000 2.373 76 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 76 Y C 2.527 178.424 175.900 -0.005 0.000 1.129 76 Y CA 0.374 58.486 58.100 0.019 0.000 1.226 76 Y CB -1.361 37.131 38.460 0.053 0.000 1.000 76 Y HN 0.244 nan 8.280 nan 0.000 0.549 77 A N 0.304 123.199 122.820 0.124 0.000 1.902 77 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 77 A C 2.675 180.296 177.584 0.061 0.000 1.181 77 A CA 1.830 53.937 52.037 0.117 0.000 0.623 77 A CB -1.405 17.654 19.000 0.098 0.000 0.818 77 A HN 0.444 nan 8.150 nan 0.000 0.443 78 G N -0.452 108.284 108.800 -0.106 0.000 2.446 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 78 G C 1.522 176.407 174.900 -0.026 0.000 1.168 78 G CA 1.365 46.374 45.100 -0.153 0.000 0.771 78 G HN 0.341 nan 8.290 nan 0.000 0.551 79 V N 1.091 120.965 119.914 -0.067 0.000 2.343 79 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 79 V C 3.164 179.355 176.094 0.162 0.000 1.051 79 V CA 2.375 64.720 62.300 0.075 0.000 1.036 79 V CB -1.041 30.859 31.823 0.127 0.000 0.654 79 V HN 0.411 nan 8.190 nan 0.000 0.451 80 T N -0.821 113.828 114.554 0.158 0.000 2.746 80 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 80 T C 1.762 176.616 174.700 0.257 0.000 1.039 80 T CA 2.022 64.231 62.100 0.182 0.000 1.142 80 T CB -0.429 68.566 68.868 0.213 0.000 0.866 80 T HN 0.571 nan 8.240 nan 0.000 0.444 81 Y N 2.426 122.802 120.300 0.126 0.000 2.165 81 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 81 Y C 1.966 177.898 175.900 0.053 0.000 1.155 81 Y CA 1.593 59.754 58.100 0.101 0.000 1.164 81 Y CB -0.435 38.043 38.460 0.031 0.000 0.978 81 Y HN 0.123 nan 8.280 nan 0.000 0.513 82 D N -1.047 119.478 120.400 0.209 0.000 2.144 82 D HA -0.214 4.426 4.640 -0.000 0.000 0.200 82 D C 1.916 178.105 176.300 -0.184 0.000 0.978 82 D CA 1.537 55.599 54.000 0.103 0.000 0.833 82 D CB -0.824 40.112 40.800 0.227 0.000 0.961 82 D HN 0.521 nan 8.370 nan 0.000 0.470 83 Y N 0.456 120.465 120.300 -0.486 0.000 2.097 83 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 83 Y C 2.068 177.593 175.900 -0.625 0.000 1.152 83 Y CA 1.675 59.196 58.100 -0.965 0.000 1.136 83 Y CB -0.644 37.288 38.460 -0.879 0.000 0.975 83 Y HN -0.042 nan 8.280 nan 0.000 0.498 84 Y N 0.624 120.692 120.300 -0.386 0.000 2.242 84 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 84 Y C 2.681 178.274 175.900 -0.511 0.000 1.137 84 Y CA 2.012 59.847 58.100 -0.441 0.000 1.181 84 Y CB -0.514 37.781 38.460 -0.274 0.000 0.989 84 Y HN 0.143 nan 8.280 nan 0.000 0.527 85 K N 0.063 120.240 120.400 -0.371 0.000 2.001 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 85 K C 1.627 178.051 176.600 -0.294 0.000 1.048 85 K CA 1.675 57.751 56.287 -0.351 0.000 0.932 85 K CB -0.070 32.197 32.500 -0.389 0.000 0.715 85 K HN 0.215 nan 8.250 nan 0.000 0.437 86 N N 0.148 118.664 118.700 -0.306 0.000 2.300 86 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 86 N C 1.735 177.034 175.510 -0.352 0.000 1.016 86 N CA 0.989 53.898 53.050 -0.235 0.000 0.876 86 N CB 0.114 38.545 38.487 -0.093 0.000 0.979 86 N HN 0.046 nan 8.380 nan 0.000 0.432 87 V N 0.245 119.776 119.914 -0.638 0.000 2.685 87 V HA -0.014 4.106 4.120 -0.000 0.000 0.244 87 V C 1.141 176.674 176.094 -0.936 0.000 1.054 87 V CA 1.044 62.833 62.300 -0.852 0.000 1.076 87 V CB -0.211 30.807 31.823 -1.342 0.000 0.725 87 V HN 0.341 nan 8.190 nan 0.000 0.467 88 H N -0.826 117.877 119.070 -0.612 0.000 2.893 88 H HA 0.262 4.818 4.556 -0.000 0.000 0.270 88 H C 0.816 175.881 175.328 -0.439 0.000 1.095 88 H CA 0.083 55.740 56.048 -0.651 0.000 1.186 88 H CB 0.121 29.148 29.762 -1.223 0.000 1.562 88 H HN 0.409 nan 8.280 nan 0.000 0.536 89 N N 1.678 120.225 118.700 -0.255 0.000 2.727 89 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 89 N C -0.277 175.151 175.510 -0.137 0.000 1.048 89 N CA 0.313 53.263 53.050 -0.167 0.000 0.714 89 N CB -0.814 37.608 38.487 -0.109 0.000 0.959 89 N HN 0.406 nan 8.380 nan 0.000 0.544 90 R N 0.675 121.071 120.500 -0.174 0.000 2.387 90 R HA 0.427 4.767 4.340 -0.000 0.000 0.314 90 R C -0.491 175.666 176.300 -0.238 0.000 0.958 90 R CA -0.710 55.303 56.100 -0.145 0.000 0.846 90 R CB 0.635 30.876 30.300 -0.098 0.000 1.147 90 R HN 0.218 nan 8.270 nan 0.000 0.447 91 L N 4.281 125.378 121.223 -0.210 0.000 2.270 91 L HA 0.245 4.584 4.340 -0.000 0.000 0.286 91 L C 0.523 177.255 176.870 -0.229 0.000 1.059 91 L CA -0.075 54.625 54.840 -0.233 0.000 0.839 91 L CB 0.986 42.988 42.059 -0.096 0.000 1.221 91 L HN 0.947 nan 8.230 nan 0.000 0.431 92 S N 1.832 117.354 115.700 -0.298 0.000 3.460 92 S HA -0.298 4.172 4.470 -0.000 0.000 0.637 92 S C 0.888 175.288 174.600 -0.333 0.000 2.505 92 S CA 1.211 59.304 58.200 -0.178 0.000 2.686 92 S CB -0.354 62.767 63.200 -0.132 0.000 0.330 92 S HN 0.722 nan 8.310 nan 0.000 1.795 93 Y N 0.789 120.922 120.300 -0.278 0.000 2.373 93 Y HA 0.176 4.726 4.550 -0.000 0.000 0.293 93 Y C 1.837 177.437 175.900 -0.499 0.000 1.129 93 Y CA 1.205 59.050 58.100 -0.425 0.000 1.226 93 Y CB -0.523 37.678 38.460 -0.432 0.000 1.000 93 Y HN 0.608 nan 8.280 nan 0.000 0.549 94 D N -0.520 119.399 120.400 -0.801 0.000 2.349 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 94 D C 1.823 177.927 176.300 -0.327 0.000 1.063 94 D CA 0.484 54.045 54.000 -0.733 0.000 0.847 94 D CB -0.112 40.108 40.800 -0.966 0.000 0.933 94 D HN 0.499 nan 8.370 nan 0.000 0.513 95 G N 1.071 109.698 108.800 -0.289 0.000 2.168 95 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 95 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 95 G C 0.547 175.362 174.900 -0.142 0.000 0.977 95 G CA 0.422 45.419 45.100 -0.172 0.000 0.659 95 G HN 0.531 nan 8.290 nan 0.000 0.533 96 N N 0.413 119.004 118.700 -0.181 0.000 2.433 96 N HA 0.227 4.967 4.740 -0.000 0.000 0.270 96 N C 0.557 175.997 175.510 -0.117 0.000 1.354 96 N CA 0.255 53.234 53.050 -0.119 0.000 0.889 96 N CB -0.510 37.923 38.487 -0.088 0.000 1.285 96 N HN 0.413 nan 8.380 nan 0.000 0.503 97 N N -0.391 118.237 118.700 -0.120 0.000 2.725 97 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 97 N C -0.591 174.862 175.510 -0.095 0.000 1.103 97 N CA 0.347 53.376 53.050 -0.036 0.000 0.707 97 N CB -0.738 37.767 38.487 0.031 0.000 1.043 97 N HN 0.414 nan 8.380 nan 0.000 0.553 98 A N 0.361 123.012 122.820 -0.282 0.000 2.565 98 A HA 0.445 4.765 4.320 -0.000 0.000 0.237 98 A C 1.046 178.569 177.584 -0.101 0.000 1.053 98 A CA 0.540 52.400 52.037 -0.295 0.000 0.755 98 A CB 0.254 18.829 19.000 -0.708 0.000 0.980 98 A HN 0.543 nan 8.150 nan 0.000 0.506 99 A N 2.280 125.154 122.820 0.089 0.000 2.531 99 A HA 0.447 4.767 4.320 -0.000 0.000 0.236 99 A C 0.118 177.945 177.584 0.404 0.000 1.062 99 A CA 0.174 52.377 52.037 0.277 0.000 0.760 99 A CB -0.229 18.938 19.000 0.277 0.000 0.995 99 A HN 0.744 nan 8.150 nan 0.000 0.501 100 I N 2.762 123.610 120.570 0.462 0.000 2.339 100 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 100 I C 0.317 176.738 176.117 0.508 0.000 0.994 100 I CA -0.087 61.522 61.300 0.516 0.000 1.191 100 I CB 1.227 39.469 38.000 0.405 0.000 1.343 100 I HN 0.672 nan 8.210 nan 0.000 0.458 101 R N 4.455 125.234 120.500 0.465 0.000 2.494 101 R HA 0.692 5.032 4.340 -0.000 0.000 0.305 101 R C -1.046 175.471 176.300 0.361 0.000 0.959 101 R CA -0.654 55.721 56.100 0.458 0.000 0.864 101 R CB 2.222 32.709 30.300 0.312 0.000 1.159 101 R HN 0.513 nan 8.270 nan 0.000 0.446 102 S N 0.623 116.580 115.700 0.429 0.000 2.548 102 S HA 0.486 4.956 4.470 -0.000 0.000 0.286 102 S C -0.861 173.965 174.600 0.377 0.000 1.098 102 S CA -0.808 57.602 58.200 0.351 0.000 0.930 102 S CB 2.226 65.684 63.200 0.430 0.000 1.070 102 S HN 0.460 nan 8.310 nan 0.000 0.480 103 S N 1.576 117.415 115.700 0.231 0.000 2.482 103 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 103 S C -0.067 174.687 174.600 0.256 0.000 1.091 103 S CA -0.763 57.585 58.200 0.247 0.000 1.057 103 S CB 1.435 64.703 63.200 0.113 0.000 1.031 103 S HN 0.712 nan 8.310 nan 0.000 0.485 104 V N 0.034 120.102 119.914 0.257 0.000 3.166 104 V HA 0.663 4.783 4.120 -0.000 0.000 0.317 104 V C -0.039 176.164 176.094 0.182 0.000 1.136 104 V CA -0.793 61.593 62.300 0.143 0.000 1.035 104 V CB 0.731 32.484 31.823 -0.116 0.000 1.110 104 V HN 0.993 nan 8.190 nan 0.000 0.450 105 H N -1.288 117.895 119.070 0.188 0.000 2.770 105 H HA -0.216 4.340 4.556 -0.000 0.000 0.309 105 H C -0.560 174.917 175.328 0.248 0.000 1.206 105 H CA 1.218 57.375 56.048 0.181 0.000 1.147 105 H CB -1.631 28.090 29.762 -0.069 0.000 1.422 105 H HN 0.934 nan 8.280 nan 0.000 0.420 106 Y N 1.156 121.585 120.300 0.215 0.000 2.436 106 Y HA 0.327 4.877 4.550 -0.000 0.000 0.336 106 Y C 1.094 177.076 175.900 0.137 0.000 1.049 106 Y CA 1.099 59.265 58.100 0.110 0.000 1.294 106 Y CB 0.637 39.080 38.460 -0.029 0.000 1.179 106 Y HN 0.538 nan 8.280 nan 0.000 0.520 107 S N 3.661 119.145 115.700 -0.361 0.000 3.307 107 S HA -0.276 4.194 4.470 -0.000 0.000 0.634 107 S C -0.853 173.807 174.600 0.100 0.000 2.711 107 S CA 0.856 58.902 58.200 -0.257 0.000 2.940 107 S CB -0.638 62.257 63.200 -0.509 0.000 0.331 107 S HN 0.885 nan 8.310 nan 0.000 1.766 108 Q N 0.350 120.196 119.800 0.077 0.000 2.333 108 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 108 Q C 0.634 176.709 176.000 0.125 0.000 1.007 108 Q CA 0.042 55.884 55.803 0.065 0.000 0.810 108 Q CB 1.462 30.184 28.738 -0.025 0.000 1.264 108 Q HN 1.653 nan 8.270 nan 0.000 0.452 109 G N 2.270 111.154 108.800 0.140 0.000 2.341 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G C -0.546 174.490 174.900 0.226 0.000 1.021 109 G CA 0.363 45.559 45.100 0.160 0.000 0.905 109 G HN 0.638 nan 8.290 nan 0.000 0.508 110 Y N 0.975 121.369 120.300 0.156 0.000 2.436 110 Y HA 0.404 4.954 4.550 -0.000 0.000 0.343 110 Y C 0.681 176.678 175.900 0.162 0.000 1.008 110 Y CA -1.088 57.119 58.100 0.179 0.000 1.241 110 Y CB 0.557 39.175 38.460 0.264 0.000 1.153 110 Y HN 0.134 nan 8.280 nan 0.000 0.521 111 N N 6.096 124.629 118.700 -0.279 0.000 2.802 111 N HA 0.064 4.804 4.740 -0.000 0.000 0.288 111 N C -0.835 174.368 175.510 -0.512 0.000 1.268 111 N CA 0.164 53.116 53.050 -0.162 0.000 1.035 111 N CB -0.529 38.067 38.487 0.182 0.000 1.353 111 N HN 0.631 nan 8.380 nan 0.000 0.522 112 N N -0.298 118.003 118.700 -0.665 0.000 3.179 112 N HA 0.612 5.352 4.740 -0.000 0.000 0.250 112 N C -1.790 173.702 175.510 -0.030 0.000 1.507 112 N CA -0.375 52.406 53.050 -0.449 0.000 0.883 112 N CB 1.765 40.012 38.487 -0.399 0.000 1.435 112 N HN 0.082 nan 8.380 nan 0.000 0.532 113 A N 0.056 122.917 122.820 0.069 0.000 2.609 113 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 113 A C -1.845 175.842 177.584 0.172 0.000 1.096 113 A CA -0.516 51.532 52.037 0.018 0.000 0.684 113 A CB 1.014 19.964 19.000 -0.084 0.000 1.282 113 A HN 0.655 nan 8.150 nan 0.000 0.412 114 F N -2.423 117.438 119.950 -0.148 0.000 2.744 114 F HA 0.664 5.191 4.527 -0.000 0.000 0.311 114 F C -1.304 174.494 175.800 -0.003 0.000 1.144 114 F CA -1.300 56.688 58.000 -0.021 0.000 0.938 114 F CB 0.967 39.935 39.000 -0.054 0.000 1.292 114 F HN 0.827 nan 8.300 nan 0.000 0.444 115 W N 4.909 126.301 121.300 0.153 0.000 2.361 115 W HA 0.325 4.985 4.660 -0.000 0.000 0.309 115 W C -0.555 176.038 176.519 0.124 0.000 1.122 115 W CA -0.560 56.822 57.345 0.062 0.000 1.208 115 W CB 1.765 31.310 29.460 0.142 0.000 1.246 115 W HN 0.845 nan 8.180 nan 0.000 0.490 116 N N 3.967 122.318 118.700 -0.581 0.000 2.235 116 N HA 0.145 4.885 4.740 -0.000 0.000 0.209 116 N C 1.031 176.213 175.510 -0.546 0.000 1.122 116 N CA 0.458 53.294 53.050 -0.357 0.000 0.845 116 N CB 0.374 38.788 38.487 -0.121 0.000 1.004 116 N HN 0.779 nan 8.380 nan 0.000 0.499 117 G N -1.043 107.167 108.800 -0.982 0.000 2.232 117 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 117 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 117 G C 0.787 175.435 174.900 -0.420 0.000 0.996 117 G CA 0.377 45.255 45.100 -0.370 0.000 0.626 117 G HN 0.427 nan 8.290 nan 0.000 0.509 118 S N -0.509 114.655 115.700 -0.893 0.000 2.691 118 S HA 0.381 4.851 4.470 -0.000 0.000 0.258 118 S C 0.366 174.490 174.600 -0.793 0.000 1.078 118 S CA 1.075 58.943 58.200 -0.553 0.000 1.000 118 S CB 0.822 63.839 63.200 -0.306 0.000 0.942 118 S HN 1.232 nan 8.310 nan 0.000 0.521 119 Q N -0.353 118.673 119.800 -1.290 0.000 2.687 119 Q HA 0.534 4.874 4.340 -0.000 0.000 0.295 119 Q C -1.595 174.109 176.000 -0.493 0.000 0.920 119 Q CA -1.043 54.373 55.803 -0.644 0.000 0.766 119 Q CB 0.585 29.145 28.738 -0.298 0.000 1.467 119 Q HN -0.059 nan 8.270 nan 0.000 0.415 120 M N 1.503 121.082 119.600 -0.036 0.000 2.235 120 M HA 0.511 4.991 4.480 -0.000 0.000 0.351 120 M C -0.927 175.101 176.300 -0.452 0.000 1.178 120 M CA -0.525 54.700 55.300 -0.124 0.000 1.143 120 M CB 1.209 33.887 32.600 0.130 0.000 1.530 120 M HN 0.588 nan 8.290 nan 0.000 0.461 121 V N 4.635 123.997 119.914 -0.920 0.000 2.686 121 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 121 V C -1.556 173.915 176.094 -1.038 0.000 1.065 121 V CA -0.788 60.902 62.300 -1.018 0.000 0.894 121 V CB 2.103 32.871 31.823 -1.758 0.000 1.004 121 V HN 0.713 nan 8.190 nan 0.000 0.424 122 Y N 1.814 121.979 120.300 -0.224 0.000 2.361 122 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 122 Y C 0.811 176.791 175.900 0.133 0.000 0.965 122 Y CA -0.523 57.553 58.100 -0.041 0.000 1.091 122 Y CB 2.168 40.610 38.460 -0.030 0.000 1.182 122 Y HN 0.772 nan 8.280 nan 0.000 0.450 123 G N 1.056 110.113 108.800 0.429 0.000 2.634 123 G HA2 0.095 4.055 3.960 -0.000 0.000 0.255 123 G HA3 0.095 4.055 3.960 -0.000 0.000 0.255 123 G C 0.134 175.217 174.900 0.305 0.000 1.205 123 G CA -0.416 44.990 45.100 0.510 0.000 0.884 123 G HN 0.690 nan 8.290 nan 0.000 0.549 124 D N -0.176 120.413 120.400 0.315 0.000 2.349 124 D HA 0.210 4.850 4.640 -0.000 0.000 0.215 124 D C 1.666 178.099 176.300 0.220 0.000 1.016 124 D CA 1.222 55.373 54.000 0.252 0.000 0.870 124 D CB 0.118 41.124 40.800 0.342 0.000 0.917 124 D HN 0.897 nan 8.370 nan 0.000 0.524 125 G N 2.154 111.086 108.800 0.221 0.000 2.846 125 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.660 125 G C 0.166 175.186 174.900 0.199 0.000 1.464 125 G CA 0.074 45.316 45.100 0.237 0.000 0.891 125 G HN 0.218 nan 8.290 nan 0.000 0.552 126 D N -0.656 119.849 120.400 0.174 0.000 2.340 126 D HA 0.399 5.039 4.640 -0.000 0.000 0.217 126 D C 1.813 178.165 176.300 0.087 0.000 1.081 126 D CA 1.004 55.073 54.000 0.115 0.000 0.842 126 D CB -0.201 40.653 40.800 0.090 0.000 0.934 126 D HN 2.197 nan 8.370 nan 0.000 0.511 127 G N -0.134 108.726 108.800 0.100 0.000 2.179 127 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 127 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 127 G C 1.045 175.956 174.900 0.019 0.000 0.977 127 G CA 0.617 45.757 45.100 0.066 0.000 0.641 127 G HN 0.377 nan 8.290 nan 0.000 0.533 128 Q N -1.184 118.616 119.800 0.000 0.000 2.644 128 Q HA 0.147 4.487 4.340 -0.000 0.000 0.220 128 Q C 2.440 178.350 176.000 -0.150 0.000 0.866 128 Q CA 1.447 57.213 55.803 -0.061 0.000 0.915 128 Q CB -0.524 28.188 28.738 -0.043 0.000 1.191 128 Q HN 0.367 nan 8.270 nan 0.000 0.641 129 T N 0.549 115.025 114.554 -0.130 0.000 2.896 129 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 129 T C -0.099 174.300 174.700 -0.503 0.000 1.050 129 T CA 0.970 62.887 62.100 -0.305 0.000 1.140 129 T CB 0.065 68.871 68.868 -0.103 0.000 0.877 129 T HN -0.069 nan 8.240 nan 0.000 0.457 130 F N -0.159 119.785 119.950 -0.009 0.000 2.631 130 F HA 0.536 5.062 4.527 -0.000 0.000 0.308 130 F C -0.283 175.542 175.800 0.041 0.000 1.097 130 F CA -2.008 56.018 58.000 0.042 0.000 0.952 130 F CB 1.452 40.501 39.000 0.082 0.000 1.307 130 F HN -0.062 nan 8.300 nan 0.000 0.450 131 I N -0.316 120.424 120.570 0.284 0.000 3.062 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.316 131 I C -2.652 173.585 176.117 0.200 0.000 1.041 131 I CA -2.843 58.574 61.300 0.196 0.000 1.069 131 I CB 1.275 39.352 38.000 0.128 0.000 1.300 131 I HN 0.230 nan 8.210 nan 0.000 0.518 132 P HA 0.023 nan 4.420 nan 0.000 0.260 132 P C 0.157 177.500 177.300 0.071 0.000 1.172 132 P CA 0.250 63.407 63.100 0.095 0.000 0.760 132 P CB 0.425 32.145 31.700 0.033 0.000 0.773 133 L N 2.952 124.216 121.223 0.069 0.000 2.313 133 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 133 L C 2.151 179.048 176.870 0.045 0.000 1.119 133 L CA 1.572 56.448 54.840 0.061 0.000 0.809 133 L CB -0.956 41.097 42.059 -0.010 0.000 0.933 133 L HN 0.359 nan 8.230 nan 0.000 0.449 134 S N -1.058 114.553 115.700 -0.148 0.000 2.547 134 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 134 S C 2.028 176.604 174.600 -0.040 0.000 0.980 134 S CA 0.604 58.557 58.200 -0.411 0.000 0.941 134 S CB -0.828 61.859 63.200 -0.855 0.000 0.763 134 S HN 0.398 nan 8.310 nan 0.000 0.532 135 G N 1.215 110.029 108.800 0.024 0.000 2.559 135 G HA2 0.285 4.245 3.960 -0.000 0.000 0.216 135 G HA3 0.285 4.245 3.960 -0.000 0.000 0.216 135 G C 0.551 175.538 174.900 0.145 0.000 1.126 135 G CA 0.224 45.400 45.100 0.127 0.000 0.778 135 G HN 0.705 nan 8.290 nan 0.000 0.543 136 G N -0.108 108.727 108.800 0.058 0.000 2.377 136 G HA2 0.427 4.387 3.960 -0.000 0.000 0.316 136 G HA3 0.427 4.387 3.960 -0.000 0.000 0.316 136 G C 0.732 175.507 174.900 -0.207 0.000 1.115 136 G CA -0.686 44.386 45.100 -0.047 0.000 0.952 136 G HN 0.147 nan 8.290 nan 0.000 0.441 137 I N 1.952 122.196 120.570 -0.543 0.000 2.286 137 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 137 I C 2.249 178.200 176.117 -0.276 0.000 1.115 137 I CA 1.817 62.676 61.300 -0.736 0.000 1.392 137 I CB 0.199 37.633 38.000 -0.944 0.000 1.065 137 I HN 0.597 nan 8.210 nan 0.000 0.418 138 D N 0.241 120.528 120.400 -0.188 0.000 2.178 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 138 D C 2.059 178.372 176.300 0.022 0.000 0.974 138 D CA 1.168 55.119 54.000 -0.081 0.000 0.841 138 D CB -0.917 39.832 40.800 -0.085 0.000 0.953 138 D HN 0.297 nan 8.370 nan 0.000 0.478 139 V N 0.679 120.605 119.914 0.021 0.000 2.270 139 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 139 V C 2.830 179.055 176.094 0.219 0.000 1.043 139 V CA 1.322 63.676 62.300 0.091 0.000 1.014 139 V CB -0.442 31.432 31.823 0.086 0.000 0.645 139 V HN 0.130 nan 8.190 nan 0.000 0.447 140 V N 0.473 120.514 119.914 0.212 0.000 2.287 140 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 140 V C 2.709 178.952 176.094 0.248 0.000 1.053 140 V CA 2.263 64.750 62.300 0.312 0.000 1.027 140 V CB -1.203 30.772 31.823 0.252 0.000 0.646 140 V HN 0.566 nan 8.190 nan 0.000 0.447 141 A N -0.810 122.101 122.820 0.152 0.000 1.969 141 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 141 A C 2.077 179.752 177.584 0.153 0.000 1.169 141 A CA 2.047 54.162 52.037 0.131 0.000 0.635 141 A CB -0.866 18.149 19.000 0.025 0.000 0.810 141 A HN 0.803 nan 8.150 nan 0.000 0.445 142 H N -0.192 118.910 119.070 0.053 0.000 2.319 142 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 142 H C 1.959 177.275 175.328 -0.019 0.000 1.092 142 H CA 1.944 57.999 56.048 0.012 0.000 1.302 142 H CB 0.131 29.918 29.762 0.041 0.000 1.373 142 H HN 0.405 nan 8.280 nan 0.000 0.497 143 E N 0.377 120.776 120.200 0.331 0.000 2.047 143 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 143 E C 2.370 179.058 176.600 0.146 0.000 0.987 143 E CA 0.618 57.228 56.400 0.349 0.000 0.799 143 E CB -0.531 29.355 29.700 0.310 0.000 0.752 143 E HN 0.400 nan 8.360 nan 0.000 0.449 144 L N 1.553 122.833 121.223 0.096 0.000 2.127 144 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 144 L C 2.067 178.801 176.870 -0.226 0.000 1.089 144 L CA 1.751 56.544 54.840 -0.079 0.000 0.757 144 L CB -0.928 41.183 42.059 0.087 0.000 0.899 144 L HN 0.046 nan 8.230 nan 0.000 0.434 145 T N -1.649 112.844 114.554 -0.101 0.000 2.833 145 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 145 T C 1.710 176.266 174.700 -0.241 0.000 1.054 145 T CA 1.233 63.258 62.100 -0.125 0.000 1.135 145 T CB -0.410 68.478 68.868 0.034 0.000 0.869 145 T HN 0.427 nan 8.240 nan 0.000 0.466 146 H N 1.130 120.071 119.070 -0.214 0.000 2.422 146 H HA 0.058 4.614 4.556 -0.000 0.000 0.298 146 H C 2.557 177.586 175.328 -0.499 0.000 1.098 146 H CA 1.290 57.217 56.048 -0.202 0.000 1.315 146 H CB -0.558 29.240 29.762 0.061 0.000 1.382 146 H HN 0.421 nan 8.280 nan 0.000 0.523 147 A N 0.522 122.756 122.820 -0.977 0.000 1.873 147 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 147 A C 2.864 180.252 177.584 -0.328 0.000 1.186 147 A CA 1.551 52.862 52.037 -1.210 0.000 0.616 147 A CB -0.835 16.882 19.000 -2.138 0.000 0.823 147 A HN 0.213 nan 8.150 nan 0.000 0.442 148 V N -0.079 119.649 119.914 -0.311 0.000 2.287 148 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 148 V C 2.751 178.797 176.094 -0.080 0.000 1.053 148 V CA 2.583 64.760 62.300 -0.204 0.000 1.027 148 V CB -1.434 30.145 31.823 -0.407 0.000 0.646 148 V HN 0.611 nan 8.190 nan 0.000 0.447 149 T N -0.564 113.944 114.554 -0.078 0.000 2.720 149 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 149 T C 1.670 176.376 174.700 0.010 0.000 1.037 149 T CA 1.715 63.799 62.100 -0.027 0.000 1.144 149 T CB -0.457 68.410 68.868 -0.003 0.000 0.864 149 T HN 0.450 nan 8.240 nan 0.000 0.444 150 D N 0.176 120.609 120.400 0.056 0.000 2.158 150 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 150 D C 1.387 177.689 176.300 0.004 0.000 0.995 150 D CA 1.169 55.215 54.000 0.078 0.000 0.846 150 D CB -0.252 40.665 40.800 0.196 0.000 0.941 150 D HN 0.492 nan 8.370 nan 0.000 0.456 151 Y N -0.356 119.955 120.300 0.018 0.000 2.490 151 Y HA 0.062 4.612 4.550 -0.000 0.000 0.281 151 Y C 1.934 177.817 175.900 -0.028 0.000 1.174 151 Y CA 0.677 58.791 58.100 0.024 0.000 1.295 151 Y CB 0.304 38.798 38.460 0.056 0.000 1.062 151 Y HN 0.040 nan 8.280 nan 0.000 0.522 152 T N -4.847 109.739 114.554 0.054 0.000 2.638 152 T HA 0.358 4.708 4.350 -0.000 0.000 0.169 152 T C 2.136 176.807 174.700 -0.048 0.000 0.790 152 T CA 0.355 62.439 62.100 -0.028 0.000 1.151 152 T CB -0.736 68.073 68.868 -0.098 0.000 2.581 152 T HN -0.113 nan 8.240 nan 0.000 0.391 153 A N 1.205 123.989 122.820 -0.060 0.000 1.917 153 A HA 0.326 4.646 4.320 -0.000 0.000 0.219 153 A C 2.274 179.833 177.584 -0.041 0.000 1.182 153 A CA 2.275 54.282 52.037 -0.049 0.000 0.633 153 A CB -1.837 17.139 19.000 -0.040 0.000 0.819 153 A HN 2.119 nan 8.150 nan 0.000 0.448 154 G N -1.540 107.234 108.800 -0.042 0.000 2.198 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 154 G C 0.079 174.941 174.900 -0.064 0.000 1.025 154 G CA 0.221 45.295 45.100 -0.044 0.000 0.769 154 G HN 0.616 nan 8.290 nan 0.000 0.507 155 L N 0.102 121.273 121.223 -0.087 0.000 2.737 155 L HA 0.036 4.376 4.340 -0.000 0.000 0.279 155 L C 1.507 178.266 176.870 -0.186 0.000 1.200 155 L CA 0.137 54.913 54.840 -0.107 0.000 0.952 155 L CB 0.122 42.124 42.059 -0.094 0.000 1.240 155 L HN 0.219 nan 8.230 nan 0.000 0.486 156 I N 3.830 124.349 120.570 -0.085 0.000 2.710 156 I HA -0.150 4.020 4.170 -0.000 0.000 0.286 156 I C 0.257 176.347 176.117 -0.045 0.000 1.181 156 I CA 0.310 61.592 61.300 -0.031 0.000 1.430 156 I CB 0.116 38.129 38.000 0.022 0.000 1.367 156 I HN 0.382 nan 8.210 nan 0.000 0.577 157 Y N 5.666 125.982 120.300 0.027 0.000 3.028 157 Y HA 0.200 4.750 4.550 -0.000 0.000 0.381 157 Y C 0.561 176.476 175.900 0.025 0.000 1.139 157 Y CA 0.232 58.345 58.100 0.021 0.000 2.013 157 Y CB -0.361 38.099 38.460 0.000 0.000 2.146 157 Y HN 0.513 nan 8.280 nan 0.000 0.412 158 Q N 0.757 120.631 119.800 0.125 0.000 2.386 158 Q HA 0.248 4.588 4.340 -0.000 0.000 0.274 158 Q C -0.551 175.488 176.000 0.065 0.000 1.011 158 Q CA -0.661 55.200 55.803 0.097 0.000 0.867 158 Q CB 1.270 30.055 28.738 0.079 0.000 1.409 158 Q HN 0.470 nan 8.270 nan 0.000 0.395 159 N N 1.115 119.851 118.700 0.060 0.000 1.202 159 N HA -0.299 4.441 4.740 -0.000 0.000 0.108 159 N C 0.484 175.998 175.510 0.007 0.000 0.816 159 N CA 1.697 54.758 53.050 0.018 0.000 0.848 159 N CB -0.647 37.833 38.487 -0.012 0.000 0.972 159 N HN 0.808 nan 8.380 nan 0.000 0.645 160 E N 0.505 120.664 120.200 -0.069 0.000 2.072 160 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 160 E C 1.859 178.540 176.600 0.136 0.000 0.985 160 E CA 1.582 57.909 56.400 -0.121 0.000 0.801 160 E CB -0.153 29.349 29.700 -0.330 0.000 0.750 160 E HN 0.443 nan 8.360 nan 0.000 0.452 161 S N 0.420 116.171 115.700 0.085 0.000 2.365 161 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 161 S C 2.069 176.716 174.600 0.078 0.000 1.039 161 S CA 1.219 59.471 58.200 0.087 0.000 1.033 161 S CB -0.584 62.635 63.200 0.032 0.000 0.887 161 S HN 0.485 nan 8.310 nan 0.000 0.447 162 G N 1.058 109.898 108.800 0.066 0.000 2.408 162 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 162 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 162 G C 1.530 176.492 174.900 0.103 0.000 1.150 162 G CA 0.810 45.941 45.100 0.051 0.000 0.776 162 G HN 0.586 nan 8.290 nan 0.000 0.542 163 A N 0.661 123.594 122.820 0.187 0.000 1.930 163 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 163 A C 2.361 180.109 177.584 0.272 0.000 1.175 163 A CA 1.110 53.309 52.037 0.271 0.000 0.627 163 A CB -0.294 18.979 19.000 0.456 0.000 0.815 163 A HN 0.374 nan 8.150 nan 0.000 0.443 164 I N -0.019 120.734 120.570 0.305 0.000 2.252 164 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 164 I C 2.490 178.688 176.117 0.135 0.000 1.102 164 I CA 1.247 62.670 61.300 0.204 0.000 1.385 164 I CB -0.419 37.706 38.000 0.207 0.000 1.064 164 I HN 0.394 nan 8.210 nan 0.000 0.414 165 N N 1.056 119.808 118.700 0.087 0.000 2.061 165 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 165 N C 1.785 177.363 175.510 0.114 0.000 1.030 165 N CA 1.725 54.800 53.050 0.042 0.000 0.856 165 N CB -0.077 38.329 38.487 -0.134 0.000 1.023 165 N HN 0.257 nan 8.380 nan 0.000 0.424 166 E N 0.542 120.829 120.200 0.146 0.000 2.077 166 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 166 E C 1.880 178.543 176.600 0.106 0.000 0.989 166 E CA 1.024 57.525 56.400 0.169 0.000 0.800 166 E CB -0.497 29.271 29.700 0.114 0.000 0.746 166 E HN 0.474 nan 8.360 nan 0.000 0.452 167 A N 1.488 124.374 122.820 0.111 0.000 1.902 167 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 167 A C 2.215 179.828 177.584 0.047 0.000 1.181 167 A CA 0.992 53.079 52.037 0.084 0.000 0.623 167 A CB -0.480 18.564 19.000 0.075 0.000 0.818 167 A HN 0.152 nan 8.150 nan 0.000 0.443 168 I N 0.247 120.870 120.570 0.088 0.000 2.194 168 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 168 I C 2.574 178.743 176.117 0.087 0.000 1.093 168 I CA 1.870 63.257 61.300 0.146 0.000 1.355 168 I CB -1.429 36.705 38.000 0.223 0.000 1.046 168 I HN 0.239 nan 8.210 nan 0.000 0.413 169 S N 0.455 116.072 115.700 -0.138 0.000 2.382 169 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 169 S C 1.560 176.068 174.600 -0.154 0.000 1.027 169 S CA 1.249 59.203 58.200 -0.411 0.000 0.991 169 S CB -0.168 62.189 63.200 -1.406 0.000 0.823 169 S HN 0.435 nan 8.310 nan 0.000 0.469 170 D N 1.234 121.643 120.400 0.015 0.000 2.149 170 D HA 0.039 4.679 4.640 -0.000 0.000 0.201 170 D C 1.836 178.141 176.300 0.009 0.000 0.972 170 D CA 0.621 54.706 54.000 0.141 0.000 0.835 170 D CB -0.307 40.590 40.800 0.163 0.000 0.966 170 D HN 0.343 nan 8.370 nan 0.000 0.476 171 I N 0.155 120.671 120.570 -0.089 0.000 2.099 171 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 171 I C 2.068 177.977 176.117 -0.347 0.000 1.066 171 I CA 1.103 62.235 61.300 -0.280 0.000 1.324 171 I CB -0.257 37.431 38.000 -0.521 0.000 1.037 171 I HN -0.098 nan 8.210 nan 0.000 0.401 172 F N 0.760 120.682 119.950 -0.047 0.000 2.259 172 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 172 F C 2.520 178.196 175.800 -0.207 0.000 1.088 172 F CA 1.125 59.056 58.000 -0.114 0.000 1.358 172 F CB -1.432 37.582 39.000 0.022 0.000 1.040 172 F HN 0.011 nan 8.300 nan 0.000 0.505 173 G N -0.517 108.305 108.800 0.037 0.000 2.476 173 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 173 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 173 G C 1.760 176.597 174.900 -0.104 0.000 1.164 173 G CA 1.728 46.823 45.100 -0.008 0.000 0.768 173 G HN 0.304 nan 8.290 nan 0.000 0.560 174 T N 1.229 115.711 114.554 -0.120 0.000 2.737 174 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 174 T C 2.436 177.041 174.700 -0.157 0.000 1.038 174 T CA 0.900 62.890 62.100 -0.183 0.000 1.144 174 T CB -0.204 68.520 68.868 -0.240 0.000 0.866 174 T HN 0.154 nan 8.240 nan 0.000 0.434 175 L N 0.804 121.895 121.223 -0.219 0.000 2.131 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 175 L C 2.613 179.280 176.870 -0.339 0.000 1.092 175 L CA 0.772 55.487 54.840 -0.209 0.000 0.759 175 L CB -0.667 41.297 42.059 -0.157 0.000 0.903 175 L HN 0.160 nan 8.230 nan 0.000 0.435 176 V N -0.103 119.488 119.914 -0.538 0.000 2.358 176 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 176 V C 2.467 178.479 176.094 -0.136 0.000 1.047 176 V CA 1.927 63.955 62.300 -0.453 0.000 1.035 176 V CB -0.433 31.153 31.823 -0.395 0.000 0.658 176 V HN 0.498 nan 8.190 nan 0.000 0.452 177 E N -0.296 119.798 120.200 -0.178 0.000 2.085 177 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 177 E C 2.068 178.532 176.600 -0.226 0.000 0.994 177 E CA 1.650 57.915 56.400 -0.225 0.000 0.801 177 E CB -0.175 29.335 29.700 -0.316 0.000 0.743 177 E HN 0.588 nan 8.360 nan 0.000 0.453 178 F N -0.508 119.334 119.950 -0.181 0.000 2.186 178 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 178 F C 2.214 177.998 175.800 -0.025 0.000 1.090 178 F CA 1.361 59.284 58.000 -0.127 0.000 1.307 178 F CB -0.552 38.345 39.000 -0.172 0.000 1.019 178 F HN 0.171 nan 8.300 nan 0.000 0.489 179 Y N 0.634 120.975 120.300 0.068 0.000 2.165 179 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 179 Y C 2.313 178.239 175.900 0.044 0.000 1.155 179 Y CA 1.416 59.562 58.100 0.077 0.000 1.164 179 Y CB -0.654 37.879 38.460 0.121 0.000 0.978 179 Y HN -0.023 nan 8.280 nan 0.000 0.513 180 A N 0.147 122.985 122.820 0.030 0.000 2.014 180 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 180 A C 1.284 178.827 177.584 -0.068 0.000 1.163 180 A CA 1.131 53.145 52.037 -0.037 0.000 0.652 180 A CB -0.687 18.341 19.000 0.046 0.000 0.808 180 A HN 0.697 nan 8.150 nan 0.000 0.449 181 N N -1.694 116.962 118.700 -0.073 0.000 2.754 181 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 181 N C -0.146 175.316 175.510 -0.079 0.000 1.093 181 N CA 1.246 54.252 53.050 -0.073 0.000 0.699 181 N CB -1.384 37.075 38.487 -0.047 0.000 1.016 181 N HN 0.668 nan 8.380 nan 0.000 0.552 182 K N 1.368 121.707 120.400 -0.102 0.000 2.404 182 K HA 0.200 4.520 4.320 -0.000 0.000 0.257 182 K C -0.280 176.239 176.600 -0.134 0.000 1.026 182 K CA -0.358 55.880 56.287 -0.082 0.000 0.951 182 K CB 0.143 32.621 32.500 -0.037 0.000 1.203 182 K HN 0.245 nan 8.250 nan 0.000 0.446 183 N N 2.912 121.541 118.700 -0.119 0.000 2.699 183 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 183 N C -2.460 172.906 175.510 -0.240 0.000 0.993 183 N CA 0.631 53.600 53.050 -0.134 0.000 0.759 183 N CB -0.905 37.528 38.487 -0.090 0.000 0.906 183 N HN 0.579 nan 8.380 nan 0.000 0.541 184 P HA 0.306 nan 4.420 nan 0.000 0.277 184 P C -0.099 176.775 177.300 -0.711 0.000 1.240 184 P CA 0.240 62.872 63.100 -0.780 0.000 0.798 184 P CB 0.914 31.811 31.700 -1.337 0.000 0.979 185 D N -0.949 119.008 120.400 -0.737 0.000 2.779 185 D HA 0.226 4.866 4.640 -0.000 0.000 0.331 185 D C -1.167 175.022 176.300 -0.185 0.000 1.331 185 D CA -0.592 53.265 54.000 -0.239 0.000 0.866 185 D CB -0.208 40.555 40.800 -0.062 0.000 1.409 185 D HN 0.236 nan 8.370 nan 0.000 0.486 186 W N 0.182 121.568 121.300 0.144 0.000 3.067 186 W HA 0.325 4.985 4.660 -0.000 0.000 0.417 186 W C -0.061 176.485 176.519 0.046 0.000 1.029 186 W CA -0.369 57.067 57.345 0.151 0.000 1.992 186 W CB 0.538 30.109 29.460 0.185 0.000 1.122 186 W HN 0.072 nan 8.180 nan 0.000 0.681 187 E N 0.665 120.950 120.200 0.143 0.000 2.232 187 E HA 0.384 4.734 4.350 -0.000 0.000 0.265 187 E C -0.204 176.407 176.600 0.019 0.000 1.001 187 E CA -0.730 55.723 56.400 0.088 0.000 0.870 187 E CB 2.187 31.931 29.700 0.073 0.000 1.175 187 E HN -0.213 nan 8.360 nan 0.000 0.407 188 I N 0.496 121.058 120.570 -0.013 0.000 2.389 188 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 188 I C 1.070 177.140 176.117 -0.078 0.000 0.999 188 I CA -0.225 61.053 61.300 -0.037 0.000 1.129 188 I CB 0.471 38.460 38.000 -0.017 0.000 1.288 188 I HN 0.810 nan 8.210 nan 0.000 0.444 189 G N 5.331 114.108 108.800 -0.039 0.000 2.157 189 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 189 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 189 G C 0.984 175.920 174.900 0.060 0.000 0.979 189 G CA 0.460 45.572 45.100 0.022 0.000 0.650 189 G HN 0.724 nan 8.290 nan 0.000 0.529 190 E N 0.946 121.153 120.200 0.012 0.000 2.209 190 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 190 E C 1.246 177.880 176.600 0.056 0.000 0.993 190 E CA 1.711 58.134 56.400 0.039 0.000 0.819 190 E CB -0.384 29.324 29.700 0.013 0.000 0.745 190 E HN 0.431 nan 8.360 nan 0.000 0.477 191 D N 0.729 121.154 120.400 0.042 0.000 2.317 191 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 191 D C 1.839 178.190 176.300 0.085 0.000 0.966 191 D CA 1.393 55.419 54.000 0.042 0.000 0.876 191 D CB 0.577 41.384 40.800 0.012 0.000 0.927 191 D HN 0.365 nan 8.370 nan 0.000 0.519 192 V N -3.001 117.003 119.914 0.151 0.000 3.502 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 192 V C 0.188 176.465 176.094 0.304 0.000 1.461 192 V CA -0.612 61.829 62.300 0.234 0.000 1.029 192 V CB -0.597 31.393 31.823 0.278 0.000 0.843 192 V HN -0.121 nan 8.190 nan 0.000 0.438 193 Y N 3.954 124.262 120.300 0.014 0.000 2.316 193 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 193 Y C 1.163 176.919 175.900 -0.240 0.000 1.083 193 Y CA 0.277 58.196 58.100 -0.301 0.000 1.206 193 Y CB 0.527 38.801 38.460 -0.310 0.000 1.195 193 Y HN 0.619 nan 8.280 nan 0.000 0.497 194 T N 5.222 119.303 114.554 -0.788 0.000 2.898 194 T HA -0.125 4.225 4.350 -0.000 0.000 0.464 194 T C -1.897 172.639 174.700 -0.274 0.000 0.778 194 T CA 0.125 61.860 62.100 -0.608 0.000 2.398 194 T CB -1.133 67.246 68.868 -0.815 0.000 1.647 194 T HN 0.673 nan 8.240 nan 0.000 0.549 195 P HA -0.028 nan 4.420 nan 0.000 0.223 195 P C 1.733 178.987 177.300 -0.076 0.000 1.144 195 P CA 1.412 64.465 63.100 -0.079 0.000 0.783 195 P CB -0.457 31.221 31.700 -0.035 0.000 0.771 196 G N -0.615 108.123 108.800 -0.103 0.000 2.712 196 G HA2 0.085 4.045 3.960 -0.000 0.000 0.212 196 G HA3 0.085 4.045 3.960 -0.000 0.000 0.212 196 G C 0.692 175.545 174.900 -0.078 0.000 1.142 196 G CA 0.010 45.062 45.100 -0.080 0.000 0.789 196 G HN 0.257 nan 8.290 nan 0.000 0.535 197 I N 1.711 122.218 120.570 -0.104 0.000 2.410 197 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 197 I C 0.004 176.092 176.117 -0.049 0.000 1.009 197 I CA -0.764 60.489 61.300 -0.078 0.000 1.111 197 I CB 2.143 40.080 38.000 -0.105 0.000 1.262 197 I HN 0.029 nan 8.210 nan 0.000 0.443 198 S N 4.081 119.770 115.700 -0.019 0.000 2.565 198 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 198 S C 1.034 175.649 174.600 0.024 0.000 1.309 198 S CA 0.364 58.564 58.200 0.000 0.000 1.043 198 S CB 1.482 64.684 63.200 0.003 0.000 0.939 198 S HN 1.180 nan 8.310 nan 0.000 0.504 199 G N 1.987 110.810 108.800 0.038 0.000 2.176 199 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 199 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 199 G C -0.217 174.755 174.900 0.119 0.000 0.979 199 G CA 0.306 45.445 45.100 0.065 0.000 0.641 199 G HN 1.139 nan 8.290 nan 0.000 0.530 200 D N 0.309 120.786 120.400 0.128 0.000 2.487 200 D HA 0.802 5.442 4.640 -0.000 0.000 0.262 200 D C 0.469 176.831 176.300 0.103 0.000 1.130 200 D CA 0.140 54.266 54.000 0.209 0.000 1.038 200 D CB 1.348 42.279 40.800 0.218 0.000 1.142 200 D HN 1.083 nan 8.370 nan 0.000 0.575 201 S N -1.586 114.012 115.700 -0.169 0.000 2.661 201 S HA 0.273 4.743 4.470 -0.000 0.000 0.268 201 S C 0.167 174.185 174.600 -0.969 0.000 1.162 201 S CA -0.772 57.226 58.200 -0.336 0.000 0.817 201 S CB 0.753 63.830 63.200 -0.206 0.000 1.141 201 S HN 0.304 nan 8.310 nan 0.000 0.477 202 L N 0.728 121.421 121.223 -0.884 0.000 2.131 202 L HA 0.470 4.810 4.340 -0.000 0.000 0.206 202 L C 0.838 177.371 176.870 -0.561 0.000 1.087 202 L CA 1.509 55.793 54.840 -0.928 0.000 0.767 202 L CB -0.510 41.208 42.059 -0.569 0.000 0.917 202 L HN 0.725 nan 8.230 nan 0.000 0.441 203 R N -1.946 118.348 120.500 -0.342 0.000 2.707 203 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 203 R C -1.240 175.119 176.300 0.098 0.000 1.011 203 R CA -0.475 55.603 56.100 -0.038 0.000 0.893 203 R CB 1.878 32.194 30.300 0.026 0.000 1.233 203 R HN -0.059 nan 8.270 nan 0.000 0.464 204 S N 1.466 117.313 115.700 0.244 0.000 2.502 204 S HA 0.350 4.820 4.470 -0.000 0.000 0.304 204 S C 0.655 175.304 174.600 0.081 0.000 1.097 204 S CA -0.629 57.678 58.200 0.179 0.000 1.045 204 S CB 1.267 64.575 63.200 0.180 0.000 1.019 204 S HN 0.662 nan 8.310 nan 0.000 0.481 205 M N 2.983 122.630 119.600 0.078 0.000 2.394 205 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 205 M C 2.218 178.373 176.300 -0.241 0.000 1.098 205 M CA 0.851 56.175 55.300 0.040 0.000 1.149 205 M CB -0.291 32.463 32.600 0.257 0.000 1.369 205 M HN 0.799 nan 8.290 nan 0.000 0.450 206 S N -0.657 114.769 115.700 -0.457 0.000 2.395 206 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 206 S C 0.658 174.880 174.600 -0.631 0.000 1.027 206 S CA 0.937 58.432 58.200 -1.175 0.000 0.965 206 S CB -0.044 62.529 63.200 -1.046 0.000 0.812 206 S HN 0.390 nan 8.310 nan 0.000 0.482 207 D N 1.093 121.308 120.400 -0.309 0.000 2.429 207 D HA 0.433 5.073 4.640 -0.000 0.000 0.255 207 D C -2.468 173.777 176.300 -0.092 0.000 1.257 207 D CA -2.189 51.697 54.000 -0.190 0.000 0.890 207 D CB 1.448 42.146 40.800 -0.170 0.000 1.267 207 D HN -0.089 nan 8.370 nan 0.000 0.521 208 P HA -0.146 nan 4.420 nan 0.000 0.217 208 P C 1.181 178.505 177.300 0.041 0.000 1.148 208 P CA 1.359 64.484 63.100 0.041 0.000 0.834 208 P CB 0.304 32.043 31.700 0.065 0.000 0.783 209 A N -0.474 122.357 122.820 0.018 0.000 2.067 209 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 209 A C 2.224 179.759 177.584 -0.081 0.000 1.158 209 A CA 1.590 53.634 52.037 0.011 0.000 0.661 209 A CB -1.134 17.890 19.000 0.040 0.000 0.801 209 A HN 0.125 nan 8.150 nan 0.000 0.452 210 K N -1.447 118.836 120.400 -0.195 0.000 2.127 210 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 210 K C 0.157 176.363 176.600 -0.656 0.000 1.047 210 K CA 1.852 57.858 56.287 -0.468 0.000 0.927 210 K CB -0.258 31.866 32.500 -0.627 0.000 0.716 210 K HN 0.577 nan 8.250 nan 0.000 0.450 211 Y N -0.895 119.410 120.300 0.009 0.000 2.734 211 Y HA 0.311 4.861 4.550 -0.000 0.000 0.278 211 Y C 0.854 176.762 175.900 0.013 0.000 1.108 211 Y CA -0.226 57.879 58.100 0.008 0.000 1.211 211 Y CB 1.061 39.513 38.460 -0.013 0.000 1.182 211 Y HN 0.250 nan 8.280 nan 0.000 0.547 212 G N -0.351 108.497 108.800 0.080 0.000 2.176 212 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 212 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 212 G C -0.256 174.692 174.900 0.079 0.000 0.979 212 G CA 0.026 45.169 45.100 0.071 0.000 0.641 212 G HN 0.289 nan 8.290 nan 0.000 0.530 213 D N 1.547 122.006 120.400 0.098 0.000 2.193 213 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 213 D C -1.974 174.402 176.300 0.127 0.000 1.034 213 D CA -1.292 52.775 54.000 0.112 0.000 0.902 213 D CB 1.738 42.614 40.800 0.127 0.000 1.182 213 D HN 0.157 nan 8.370 nan 0.000 0.436 214 P HA 0.100 nan 4.420 nan 0.000 0.271 214 P C -0.209 177.217 177.300 0.210 0.000 1.218 214 P CA -0.185 63.025 63.100 0.183 0.000 0.780 214 P CB 0.867 32.679 31.700 0.187 0.000 0.901 215 D N -0.875 119.697 120.400 0.286 0.000 2.563 215 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 215 D C -0.023 176.606 176.300 0.549 0.000 1.282 215 D CA 0.031 54.246 54.000 0.358 0.000 0.816 215 D CB -0.312 40.712 40.800 0.375 0.000 1.066 215 D HN 0.411 nan 8.370 nan 0.000 0.501 216 H N -0.703 118.531 119.070 0.273 0.000 3.085 216 H HA 0.058 4.613 4.556 -0.000 0.000 0.356 216 H C -0.799 174.638 175.328 0.182 0.000 1.178 216 H CA -0.551 55.594 56.048 0.161 0.000 1.214 216 H CB 1.257 30.893 29.762 -0.210 0.000 1.881 216 H HN -0.169 nan 8.280 nan 0.000 0.538 217 Y N 3.214 123.382 120.300 -0.220 0.000 2.256 217 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 217 Y C 2.480 178.454 175.900 0.123 0.000 1.155 217 Y CA 2.532 60.645 58.100 0.022 0.000 1.203 217 Y CB 0.094 38.540 38.460 -0.023 0.000 0.980 217 Y HN 0.587 nan 8.280 nan 0.000 0.530 218 S N -0.734 115.175 115.700 0.347 0.000 2.469 218 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 218 S C 1.369 176.002 174.600 0.055 0.000 0.998 218 S CA 1.107 59.415 58.200 0.180 0.000 0.957 218 S CB -0.361 62.944 63.200 0.174 0.000 0.764 218 S HN 0.532 nan 8.310 nan 0.000 0.514 219 K N 1.380 121.832 120.400 0.087 0.000 2.440 219 K HA 0.169 4.489 4.320 -0.000 0.000 0.206 219 K C 0.279 176.916 176.600 0.062 0.000 1.025 219 K CA -0.402 55.926 56.287 0.070 0.000 1.135 219 K CB 0.411 32.978 32.500 0.112 0.000 0.856 219 K HN 0.567 nan 8.250 nan 0.000 0.502 220 R N 0.475 120.960 120.500 -0.025 0.000 2.679 220 R HA -0.001 4.339 4.340 -0.000 0.000 0.268 220 R C -0.598 175.715 176.300 0.021 0.000 1.044 220 R CA -0.319 55.761 56.100 -0.032 0.000 1.105 220 R CB 0.134 30.265 30.300 -0.282 0.000 0.989 220 R HN -0.049 nan 8.270 nan 0.000 0.447 221 Y N 2.299 122.580 120.300 -0.032 0.000 2.335 221 Y HA 0.101 4.651 4.550 -0.000 0.000 0.331 221 Y C 0.630 176.501 175.900 -0.048 0.000 1.094 221 Y CA 0.310 58.399 58.100 -0.018 0.000 1.253 221 Y CB 1.360 39.834 38.460 0.024 0.000 1.203 221 Y HN 0.855 nan 8.280 nan 0.000 0.508 222 T N 1.202 115.362 114.554 -0.655 0.000 3.044 222 T HA 0.382 4.732 4.350 -0.000 0.000 0.260 222 T C 0.843 175.173 174.700 -0.617 0.000 1.019 222 T CA 0.155 61.956 62.100 -0.499 0.000 0.921 222 T CB -0.175 68.519 68.868 -0.289 0.000 1.053 222 T HN 0.726 nan 8.240 nan 0.000 0.533 223 G N 1.581 109.660 108.800 -1.203 0.000 2.494 223 G HA2 0.405 4.365 3.960 -0.000 0.000 0.270 223 G HA3 0.405 4.365 3.960 -0.000 0.000 0.270 223 G C 0.984 175.736 174.900 -0.247 0.000 1.423 223 G CA 0.271 44.987 45.100 -0.640 0.000 1.055 223 G HN 0.335 nan 8.290 nan 0.000 0.536 224 T N -2.733 111.843 114.554 0.038 0.000 3.022 224 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 224 T C 0.941 175.761 174.700 0.200 0.000 1.060 224 T CA 0.049 62.211 62.100 0.105 0.000 1.013 224 T CB -0.031 68.871 68.868 0.057 0.000 0.982 224 T HN 0.465 nan 8.240 nan 0.000 0.508 225 Q N 1.723 121.710 119.800 0.311 0.000 2.432 225 Q HA 0.165 4.505 4.340 -0.000 0.000 0.264 225 Q C -0.046 176.068 176.000 0.192 0.000 1.035 225 Q CA 0.421 56.349 55.803 0.207 0.000 0.908 225 Q CB 0.132 28.952 28.738 0.137 0.000 1.280 225 Q HN 0.386 nan 8.270 nan 0.000 0.455 226 D N 1.340 121.814 120.400 0.124 0.000 2.723 226 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 226 D C -1.033 175.371 176.300 0.173 0.000 1.138 226 D CA 1.126 55.215 54.000 0.149 0.000 0.676 226 D CB -1.693 39.185 40.800 0.131 0.000 1.069 226 D HN 0.901 nan 8.370 nan 0.000 0.430 227 N N -1.057 117.729 118.700 0.143 0.000 2.721 227 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 227 N C 0.830 176.423 175.510 0.138 0.000 1.072 227 N CA 1.539 54.665 53.050 0.127 0.000 0.710 227 N CB -1.212 37.350 38.487 0.125 0.000 0.993 227 N HN 0.977 nan 8.380 nan 0.000 0.547 228 G N -1.659 107.250 108.800 0.182 0.000 2.171 228 G HA2 0.131 4.091 3.960 -0.000 0.000 0.238 228 G HA3 0.131 4.091 3.960 -0.000 0.000 0.238 228 G C 0.783 175.849 174.900 0.278 0.000 1.039 228 G CA 0.502 45.715 45.100 0.189 0.000 0.759 228 G HN 1.576 nan 8.290 nan 0.000 0.501 229 G N -2.232 106.765 108.800 0.328 0.000 2.212 229 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.255 229 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.255 229 G C 1.673 176.688 174.900 0.193 0.000 1.062 229 G CA 1.381 46.645 45.100 0.274 0.000 0.815 229 G HN 2.171 nan 8.290 nan 0.000 0.497 230 V N -3.388 116.610 119.914 0.141 0.000 2.490 230 V HA -0.089 4.031 4.120 -0.000 0.000 0.250 230 V C 1.955 178.037 176.094 -0.020 0.000 1.061 230 V CA 2.539 64.871 62.300 0.052 0.000 1.064 230 V CB -0.637 31.180 31.823 -0.010 0.000 0.670 230 V HN 0.536 nan 8.190 nan 0.000 0.461 231 H N -0.873 118.296 119.070 0.164 0.000 2.539 231 H HA 0.445 5.001 4.556 -0.000 0.000 0.269 231 H C 1.698 177.094 175.328 0.115 0.000 0.980 231 H CA 0.823 56.959 56.048 0.148 0.000 1.152 231 H CB 0.231 30.061 29.762 0.113 0.000 1.407 231 H HN 0.432 nan 8.280 nan 0.000 0.564 232 I N -0.264 120.424 120.570 0.196 0.000 2.962 232 I HA -0.091 4.079 4.170 -0.000 0.000 0.246 232 I C 1.415 177.647 176.117 0.192 0.000 1.091 232 I CA 0.188 61.574 61.300 0.144 0.000 1.469 232 I CB 0.061 38.087 38.000 0.043 0.000 1.324 232 I HN 0.114 nan 8.210 nan 0.000 0.461 233 N N 1.282 120.124 118.700 0.238 0.000 2.520 233 N HA -0.111 4.628 4.740 -0.000 0.000 0.185 233 N C 1.867 177.605 175.510 0.380 0.000 1.068 233 N CA 1.351 54.597 53.050 0.327 0.000 0.911 233 N CB -0.306 38.384 38.487 0.338 0.000 0.961 233 N HN 0.381 nan 8.380 nan 0.000 0.446 234 S N -0.458 115.406 115.700 0.273 0.000 2.419 234 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 234 S C 2.119 176.803 174.600 0.140 0.000 1.019 234 S CA 1.077 59.397 58.200 0.201 0.000 0.982 234 S CB -0.875 62.431 63.200 0.177 0.000 0.789 234 S HN 0.333 nan 8.310 nan 0.000 0.490 235 G N 1.763 110.656 108.800 0.156 0.000 2.462 235 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 235 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 235 G C 1.313 176.267 174.900 0.090 0.000 1.121 235 G CA 0.884 46.055 45.100 0.117 0.000 0.758 235 G HN 0.598 nan 8.290 nan 0.000 0.559 236 I N 0.595 121.241 120.570 0.127 0.000 2.252 236 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 236 I C 2.342 178.411 176.117 -0.079 0.000 1.102 236 I CA 0.494 61.851 61.300 0.096 0.000 1.385 236 I CB -0.032 38.126 38.000 0.263 0.000 1.064 236 I HN 0.069 nan 8.210 nan 0.000 0.414 237 I N 0.489 120.963 120.570 -0.160 0.000 2.333 237 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 237 I C 2.128 178.168 176.117 -0.129 0.000 1.106 237 I CA 1.194 62.376 61.300 -0.198 0.000 1.411 237 I CB -1.634 36.246 38.000 -0.201 0.000 1.082 237 I HN 0.257 nan 8.210 nan 0.000 0.420 238 N N 1.530 120.195 118.700 -0.058 0.000 2.094 238 N HA -0.236 4.503 4.740 -0.000 0.000 0.191 238 N C 1.833 177.306 175.510 -0.062 0.000 1.023 238 N CA 1.322 54.352 53.050 -0.035 0.000 0.857 238 N CB -0.296 38.212 38.487 0.034 0.000 1.013 238 N HN 0.273 nan 8.380 nan 0.000 0.426 239 K N 1.048 121.397 120.400 -0.085 0.000 2.057 239 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 239 K C 1.821 178.317 176.600 -0.174 0.000 1.050 239 K CA 1.276 57.483 56.287 -0.133 0.000 0.935 239 K CB -0.559 31.849 32.500 -0.154 0.000 0.715 239 K HN 0.110 nan 8.250 nan 0.000 0.439 240 A N 0.628 123.297 122.820 -0.251 0.000 1.883 240 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 240 A C 2.393 179.762 177.584 -0.357 0.000 1.186 240 A CA 2.163 53.957 52.037 -0.404 0.000 0.624 240 A CB -1.191 17.325 19.000 -0.807 0.000 0.822 240 A HN 0.433 nan 8.150 nan 0.000 0.444 241 A N -1.348 121.271 122.820 -0.335 0.000 1.877 241 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 241 A C 2.151 179.549 177.584 -0.309 0.000 1.186 241 A CA 1.779 53.574 52.037 -0.402 0.000 0.620 241 A CB -0.964 17.713 19.000 -0.538 0.000 0.822 241 A HN 0.806 nan 8.150 nan 0.000 0.443 242 Y N 0.554 120.621 120.300 -0.389 0.000 2.114 242 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 242 Y C 1.967 177.521 175.900 -0.577 0.000 1.165 242 Y CA 2.092 59.792 58.100 -0.666 0.000 1.148 242 Y CB -0.388 37.731 38.460 -0.569 0.000 0.972 242 Y HN 0.224 nan 8.280 nan 0.000 0.504 243 L N -0.427 120.540 121.223 -0.427 0.000 2.046 243 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 243 L C 2.504 179.154 176.870 -0.368 0.000 1.077 243 L CA 1.503 56.101 54.840 -0.403 0.000 0.747 243 L CB -0.568 41.368 42.059 -0.206 0.000 0.896 243 L HN 0.296 nan 8.230 nan 0.000 0.432 244 I N -0.971 119.425 120.570 -0.290 0.000 2.163 244 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 244 I C 2.842 178.823 176.117 -0.227 0.000 1.085 244 I CA 1.598 62.787 61.300 -0.186 0.000 1.347 244 I CB -0.275 37.679 38.000 -0.075 0.000 1.044 244 I HN 0.242 nan 8.210 nan 0.000 0.408 245 S N -0.136 115.369 115.700 -0.325 0.000 2.345 245 S HA -0.166 4.304 4.470 -0.000 0.000 0.220 245 S C 1.948 176.308 174.600 -0.400 0.000 1.031 245 S CA 1.240 59.257 58.200 -0.304 0.000 0.996 245 S CB 0.032 63.083 63.200 -0.248 0.000 0.882 245 S HN 0.363 nan 8.310 nan 0.000 0.445 246 Q N 0.185 119.568 119.800 -0.696 0.000 2.378 246 Q HA 0.319 4.659 4.340 -0.000 0.000 0.216 246 Q C 1.258 176.971 176.000 -0.479 0.000 0.892 246 Q CA 0.637 56.026 55.803 -0.690 0.000 0.931 246 Q CB 0.040 28.030 28.738 -1.247 0.000 1.086 246 Q HN 0.639 nan 8.270 nan 0.000 0.528 247 G N 0.105 108.643 108.800 -0.436 0.000 2.855 247 G HA2 0.106 4.066 3.960 -0.000 0.000 0.352 247 G HA3 0.106 4.066 3.960 -0.000 0.000 0.352 247 G C 0.130 174.901 174.900 -0.214 0.000 1.415 247 G CA 0.051 44.995 45.100 -0.259 0.000 0.871 247 G HN 0.777 nan 8.290 nan 0.000 0.543 248 G N -2.623 106.111 108.800 -0.109 0.000 2.361 248 G HA2 0.593 4.553 3.960 -0.000 0.000 0.331 248 G HA3 0.593 4.553 3.960 -0.000 0.000 0.331 248 G C -0.598 174.299 174.900 -0.005 0.000 1.324 248 G CA 0.521 45.592 45.100 -0.049 0.000 0.984 248 G HN 1.747 nan 8.290 nan 0.000 0.586 249 T N 0.047 114.613 114.554 0.020 0.000 2.859 249 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 249 T C -0.912 173.851 174.700 0.105 0.000 1.005 249 T CA -0.069 62.060 62.100 0.048 0.000 1.025 249 T CB 1.385 70.263 68.868 0.018 0.000 0.977 249 T HN 0.926 nan 8.240 nan 0.000 0.458 250 H N 1.217 120.282 119.070 -0.010 0.000 3.149 250 H HA 0.280 4.836 4.556 -0.000 0.000 0.334 250 H C -1.056 174.323 175.328 0.086 0.000 1.000 250 H CA -0.814 55.218 56.048 -0.026 0.000 1.415 250 H CB 0.049 29.833 29.762 0.037 0.000 1.819 250 H HN 0.688 nan 8.280 nan 0.000 0.486 251 Y N 2.983 123.100 120.300 -0.304 0.000 3.225 251 Y HA -0.231 4.319 4.550 -0.000 0.000 0.211 251 Y C 1.626 177.475 175.900 -0.085 0.000 1.223 251 Y CA 1.832 59.798 58.100 -0.222 0.000 1.284 251 Y CB -1.522 36.766 38.460 -0.286 0.000 1.367 251 Y HN 1.143 nan 8.280 nan 0.000 0.566 252 G N -1.654 107.163 108.800 0.028 0.000 2.153 252 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 252 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 252 G C -0.208 174.725 174.900 0.056 0.000 0.994 252 G CA 0.057 45.179 45.100 0.037 0.000 0.698 252 G HN 0.676 nan 8.290 nan 0.000 0.521 253 V N 0.843 120.806 119.914 0.082 0.000 2.417 253 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 253 V C 0.466 176.604 176.094 0.073 0.000 1.024 253 V CA -0.419 61.932 62.300 0.084 0.000 0.861 253 V CB 1.862 33.755 31.823 0.118 0.000 0.985 253 V HN 0.299 nan 8.190 nan 0.000 0.436 254 S N 3.687 119.414 115.700 0.044 0.000 2.499 254 S HA 0.633 5.103 4.470 -0.000 0.000 0.279 254 S C -0.298 174.310 174.600 0.014 0.000 1.219 254 S CA -0.458 57.756 58.200 0.024 0.000 1.062 254 S CB 1.472 64.678 63.200 0.011 0.000 0.978 254 S HN 0.486 nan 8.310 nan 0.000 0.489 255 V N 3.884 123.794 119.914 -0.007 0.000 2.487 255 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 255 V C -0.265 175.793 176.094 -0.059 0.000 1.028 255 V CA -0.826 61.455 62.300 -0.032 0.000 0.860 255 V CB 1.839 33.630 31.823 -0.053 0.000 0.991 255 V HN 0.648 nan 8.190 nan 0.000 0.427 256 V N 4.346 124.227 119.914 -0.055 0.000 2.389 256 V HA 0.421 4.541 4.120 -0.000 0.000 0.264 256 V C 1.150 177.186 176.094 -0.098 0.000 1.049 256 V CA -0.032 62.227 62.300 -0.069 0.000 0.932 256 V CB 1.056 32.848 31.823 -0.051 0.000 1.011 256 V HN 1.001 nan 8.190 nan 0.000 0.475 257 G N 4.293 113.015 108.800 -0.129 0.000 2.441 257 G HA2 0.386 4.346 3.960 -0.000 0.000 0.243 257 G HA3 0.386 4.346 3.960 -0.000 0.000 0.243 257 G C 0.641 175.460 174.900 -0.135 0.000 1.281 257 G CA -0.287 44.713 45.100 -0.167 0.000 0.854 257 G HN 0.975 nan 8.290 nan 0.000 0.560 258 I N -0.346 120.142 120.570 -0.137 0.000 4.154 258 I HA 0.542 4.711 4.170 -0.000 0.000 0.334 258 I C 0.812 176.863 176.117 -0.110 0.000 1.371 258 I CA 0.066 61.290 61.300 -0.126 0.000 1.110 258 I CB -0.086 37.827 38.000 -0.145 0.000 1.085 258 I HN 0.935 nan 8.210 nan 0.000 0.398 259 G N 2.000 110.733 108.800 -0.113 0.000 2.699 259 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 259 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 259 G C 0.125 174.994 174.900 -0.052 0.000 1.301 259 G CA -0.218 44.830 45.100 -0.085 0.000 0.816 259 G HN 0.306 nan 8.290 nan 0.000 0.595 260 R N 0.003 120.476 120.500 -0.046 0.000 2.073 260 R HA -0.075 4.264 4.340 -0.000 0.000 0.234 260 R C 2.075 178.390 176.300 0.025 0.000 1.134 260 R CA 1.986 58.068 56.100 -0.029 0.000 0.952 260 R CB -0.260 29.935 30.300 -0.176 0.000 0.850 260 R HN 0.626 nan 8.270 nan 0.000 0.433 261 D N 0.582 121.000 120.400 0.030 0.000 2.117 261 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 261 D C 1.710 178.089 176.300 0.132 0.000 0.987 261 D CA 1.347 55.394 54.000 0.077 0.000 0.829 261 D CB -0.077 40.753 40.800 0.051 0.000 0.961 261 D HN 0.212 nan 8.370 nan 0.000 0.460 262 K N 0.007 120.468 120.400 0.102 0.000 2.097 262 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 262 K C 2.072 178.799 176.600 0.213 0.000 1.050 262 K CA 0.192 56.576 56.287 0.161 0.000 0.938 262 K CB -0.177 32.318 32.500 -0.009 0.000 0.718 262 K HN 0.033 nan 8.250 nan 0.000 0.442 263 L N 1.228 122.531 121.223 0.134 0.000 1.990 263 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 263 L C 2.138 179.152 176.870 0.240 0.000 1.072 263 L CA 2.324 57.248 54.840 0.139 0.000 0.755 263 L CB -1.147 40.910 42.059 -0.003 0.000 0.889 263 L HN 0.193 nan 8.230 nan 0.000 0.432 264 G N -0.796 108.149 108.800 0.242 0.000 2.446 264 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 264 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 264 G C 1.669 176.953 174.900 0.640 0.000 1.168 264 G CA 1.013 46.390 45.100 0.461 0.000 0.771 264 G HN 0.470 nan 8.290 nan 0.000 0.551 265 K N -0.158 120.537 120.400 0.492 0.000 2.057 265 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 265 K C 2.478 179.340 176.600 0.438 0.000 1.049 265 K CA 1.034 57.598 56.287 0.461 0.000 0.931 265 K CB -0.239 32.468 32.500 0.345 0.000 0.714 265 K HN 0.345 nan 8.250 nan 0.000 0.440 266 I N -0.084 120.748 120.570 0.437 0.000 2.202 266 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 266 I C 1.963 178.286 176.117 0.344 0.000 1.091 266 I CA 1.237 62.761 61.300 0.375 0.000 1.368 266 I CB -0.161 38.077 38.000 0.395 0.000 1.058 266 I HN 0.010 nan 8.210 nan 0.000 0.410 267 F N -0.446 119.664 119.950 0.266 0.000 2.259 267 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 267 F C 2.377 178.410 175.800 0.389 0.000 1.088 267 F CA 1.096 59.256 58.000 0.266 0.000 1.358 267 F CB -0.736 38.339 39.000 0.126 0.000 1.040 267 F HN 0.025 nan 8.300 nan 0.000 0.505 268 Y N 0.835 121.451 120.300 0.526 0.000 2.145 268 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 268 Y C 2.744 178.692 175.900 0.080 0.000 1.145 268 Y CA 1.873 60.083 58.100 0.183 0.000 1.148 268 Y CB -0.401 37.918 38.460 -0.234 0.000 0.981 268 Y HN -0.079 nan 8.280 nan 0.000 0.507 269 R N 0.123 120.703 120.500 0.134 0.000 2.096 269 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 269 R C 2.354 178.638 176.300 -0.027 0.000 1.127 269 R CA 1.234 57.342 56.100 0.014 0.000 0.968 269 R CB -0.528 29.850 30.300 0.131 0.000 0.861 269 R HN 0.433 nan 8.270 nan 0.000 0.440 270 A N 1.060 123.906 122.820 0.044 0.000 1.883 270 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 270 A C 2.033 179.594 177.584 -0.039 0.000 1.186 270 A CA 1.392 53.452 52.037 0.038 0.000 0.624 270 A CB -0.681 18.230 19.000 -0.147 0.000 0.822 270 A HN 0.390 nan 8.150 nan 0.000 0.444 271 L N 0.339 121.515 121.223 -0.077 0.000 2.046 271 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 271 L C 2.537 179.280 176.870 -0.212 0.000 1.077 271 L CA 2.885 57.663 54.840 -0.104 0.000 0.747 271 L CB -0.627 41.396 42.059 -0.060 0.000 0.896 271 L HN 0.559 nan 8.230 nan 0.000 0.432 272 T N -5.112 109.224 114.554 -0.363 0.000 3.044 272 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 272 T C 1.619 176.133 174.700 -0.310 0.000 1.081 272 T CA 0.600 62.470 62.100 -0.383 0.000 1.040 272 T CB 0.338 68.844 68.868 -0.604 0.000 0.962 272 T HN 0.273 nan 8.240 nan 0.000 0.506 273 Q N -1.260 118.328 119.800 -0.352 0.000 2.313 273 Q HA 0.399 4.739 4.340 -0.000 0.000 0.263 273 Q C 0.436 176.021 176.000 -0.692 0.000 0.820 273 Q CA 0.259 55.724 55.803 -0.564 0.000 0.974 273 Q CB 0.599 28.877 28.738 -0.767 0.000 1.156 273 Q HN 0.606 nan 8.270 nan 0.000 0.517 274 Y N -1.287 118.954 120.300 -0.099 0.000 2.652 274 Y HA 0.372 4.921 4.550 -0.000 0.000 0.275 274 Y C 0.260 176.111 175.900 -0.083 0.000 1.133 274 Y CA -0.453 57.594 58.100 -0.089 0.000 1.246 274 Y CB 0.619 39.020 38.460 -0.099 0.000 1.334 274 Y HN -0.134 nan 8.280 nan 0.000 0.493 275 L N 1.461 122.711 121.223 0.045 0.000 2.467 275 L HA 0.282 4.622 4.340 -0.000 0.000 0.270 275 L C 0.689 177.554 176.870 -0.009 0.000 1.205 275 L CA 0.137 54.983 54.840 0.009 0.000 0.828 275 L CB 0.618 42.674 42.059 -0.006 0.000 1.101 275 L HN 0.195 nan 8.230 nan 0.000 0.479 276 T N -1.873 112.678 114.554 -0.004 0.000 2.907 276 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 276 T C -2.253 172.440 174.700 -0.012 0.000 1.066 276 T CA -1.898 60.196 62.100 -0.011 0.000 1.012 276 T CB 1.936 70.801 68.868 -0.005 0.000 1.184 276 T HN 0.223 nan 8.240 nan 0.000 0.522 277 P HA -0.058 nan 4.420 nan 0.000 0.217 277 P C 1.234 178.530 177.300 -0.007 0.000 1.148 277 P CA 1.537 64.627 63.100 -0.017 0.000 0.828 277 P CB -0.104 31.589 31.700 -0.012 0.000 0.783 278 T N -6.252 108.302 114.554 0.000 0.000 3.134 278 T HA 0.235 4.585 4.350 -0.000 0.000 0.260 278 T C 0.565 175.274 174.700 0.016 0.000 1.027 278 T CA -0.369 61.735 62.100 0.007 0.000 0.913 278 T CB -0.680 68.190 68.868 0.004 0.000 1.046 278 T HN -0.190 nan 8.240 nan 0.000 0.553 279 S N 4.061 119.773 115.700 0.020 0.000 2.563 279 S HA 0.223 4.692 4.470 -0.000 0.000 0.294 279 S C 0.650 175.292 174.600 0.070 0.000 1.279 279 S CA -0.454 57.766 58.200 0.033 0.000 1.069 279 S CB 0.015 63.233 63.200 0.029 0.000 0.828 279 S HN 0.876 nan 8.310 nan 0.000 0.497 280 N N 1.432 120.174 118.700 0.071 0.000 2.604 280 N HA 0.361 5.101 4.740 -0.000 0.000 0.297 280 N C 0.450 176.112 175.510 0.254 0.000 1.266 280 N CA -0.820 52.304 53.050 0.123 0.000 0.961 280 N CB -0.198 38.315 38.487 0.043 0.000 1.166 280 N HN 0.273 nan 8.380 nan 0.000 0.601 281 F N -0.585 119.386 119.950 0.034 0.000 2.134 281 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 281 F C 2.708 178.446 175.800 -0.103 0.000 1.097 281 F CA 0.996 59.012 58.000 0.027 0.000 1.264 281 F CB -1.216 37.830 39.000 0.076 0.000 1.001 281 F HN 0.588 nan 8.300 nan 0.000 0.479 282 S N -0.541 115.193 115.700 0.056 0.000 2.368 282 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 282 S C 1.966 176.485 174.600 -0.135 0.000 1.030 282 S CA 1.426 59.571 58.200 -0.092 0.000 0.999 282 S CB -0.188 62.959 63.200 -0.089 0.000 0.844 282 S HN 0.495 nan 8.310 nan 0.000 0.459 283 Q N -0.052 119.705 119.800 -0.072 0.000 2.172 283 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 283 Q C 2.183 178.097 176.000 -0.143 0.000 0.964 283 Q CA 1.197 56.944 55.803 -0.093 0.000 0.855 283 Q CB -0.278 28.436 28.738 -0.040 0.000 0.918 283 Q HN 0.488 nan 8.270 nan 0.000 0.444 284 L N 1.195 122.346 121.223 -0.120 0.000 2.012 284 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 284 L C 2.375 178.963 176.870 -0.470 0.000 1.073 284 L CA 1.849 56.574 54.840 -0.192 0.000 0.748 284 L CB -0.483 41.542 42.059 -0.056 0.000 0.891 284 L HN 0.066 nan 8.230 nan 0.000 0.431 285 R N -0.423 119.619 120.500 -0.763 0.000 2.113 285 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 285 R C 2.115 178.034 176.300 -0.636 0.000 1.142 285 R CA 1.864 57.207 56.100 -1.261 0.000 0.953 285 R CB -0.547 29.107 30.300 -1.078 0.000 0.860 285 R HN 0.557 nan 8.270 nan 0.000 0.438 286 A N 0.511 123.084 122.820 -0.411 0.000 1.902 286 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 286 A C 2.371 179.757 177.584 -0.330 0.000 1.181 286 A CA 1.642 53.497 52.037 -0.303 0.000 0.623 286 A CB -0.736 18.128 19.000 -0.227 0.000 0.818 286 A HN 0.575 nan 8.150 nan 0.000 0.443 287 A N -0.150 122.482 122.820 -0.312 0.000 1.902 287 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 287 A C 2.479 179.886 177.584 -0.295 0.000 1.181 287 A CA 2.161 54.019 52.037 -0.298 0.000 0.623 287 A CB -0.928 17.992 19.000 -0.134 0.000 0.818 287 A HN 1.034 nan 8.150 nan 0.000 0.443 288 A N -0.801 121.830 122.820 -0.314 0.000 1.929 288 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 288 A C 2.211 179.718 177.584 -0.128 0.000 1.176 288 A CA 1.504 53.395 52.037 -0.244 0.000 0.628 288 A CB -0.808 18.043 19.000 -0.249 0.000 0.816 288 A HN 0.342 nan 8.150 nan 0.000 0.444 289 V N -0.050 119.758 119.914 -0.177 0.000 2.295 289 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 289 V C 2.778 178.790 176.094 -0.137 0.000 1.049 289 V CA 2.437 64.666 62.300 -0.118 0.000 1.024 289 V CB -0.674 31.063 31.823 -0.143 0.000 0.648 289 V HN 0.702 nan 8.190 nan 0.000 0.447 290 Q N 0.277 119.916 119.800 -0.268 0.000 2.084 290 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 290 Q C 2.335 178.213 176.000 -0.204 0.000 0.978 290 Q CA 2.281 57.873 55.803 -0.351 0.000 0.844 290 Q CB -0.461 27.823 28.738 -0.757 0.000 0.898 290 Q HN 0.625 nan 8.270 nan 0.000 0.426 291 S N 0.189 115.812 115.700 -0.128 0.000 2.356 291 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 291 S C 1.946 176.594 174.600 0.079 0.000 1.032 291 S CA 1.097 59.354 58.200 0.095 0.000 1.005 291 S CB -0.672 62.607 63.200 0.133 0.000 0.867 291 S HN 0.602 nan 8.310 nan 0.000 0.449 292 A N 1.168 124.047 122.820 0.098 0.000 1.972 292 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 292 A C 2.298 179.975 177.584 0.154 0.000 1.169 292 A CA 1.939 54.103 52.037 0.213 0.000 0.635 292 A CB -1.171 17.960 19.000 0.217 0.000 0.810 292 A HN 0.477 nan 8.150 nan 0.000 0.446 293 T N 0.275 114.863 114.554 0.057 0.000 2.737 293 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 293 T C 1.500 176.205 174.700 0.009 0.000 1.038 293 T CA 1.467 63.585 62.100 0.030 0.000 1.144 293 T CB -0.418 68.441 68.868 -0.015 0.000 0.866 293 T HN 0.474 nan 8.240 nan 0.000 0.434 294 D N 1.174 121.574 120.400 0.001 0.000 2.123 294 D HA -0.045 4.595 4.640 -0.000 0.000 0.196 294 D C 2.004 178.249 176.300 -0.092 0.000 0.992 294 D CA 0.946 54.941 54.000 -0.008 0.000 0.833 294 D CB -0.284 40.545 40.800 0.050 0.000 0.954 294 D HN 0.334 nan 8.370 nan 0.000 0.455 295 L N -1.504 119.593 121.223 -0.210 0.000 2.249 295 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 295 L C 1.292 177.747 176.870 -0.691 0.000 1.090 295 L CA 0.683 55.187 54.840 -0.560 0.000 0.802 295 L CB 0.050 41.554 42.059 -0.924 0.000 0.947 295 L HN 0.035 nan 8.230 nan 0.000 0.453 296 Y N -0.893 119.431 120.300 0.040 0.000 2.499 296 Y HA 0.511 5.061 4.550 -0.000 0.000 0.253 296 Y C 0.980 176.893 175.900 0.021 0.000 1.105 296 Y CA -0.181 57.937 58.100 0.031 0.000 1.240 296 Y CB 0.532 39.012 38.460 0.033 0.000 1.289 296 Y HN 0.029 nan 8.280 nan 0.000 0.534 297 G N 0.526 109.394 108.800 0.112 0.000 2.712 297 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 297 G C 0.697 175.638 174.900 0.069 0.000 1.181 297 G CA -0.172 44.971 45.100 0.072 0.000 0.762 297 G HN 0.407 nan 8.290 nan 0.000 0.641 298 S N -0.819 114.903 115.700 0.037 0.000 2.399 298 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 298 S C 2.283 176.899 174.600 0.027 0.000 1.022 298 S CA 2.527 60.742 58.200 0.025 0.000 0.983 298 S CB -0.433 62.771 63.200 0.007 0.000 0.803 298 S HN 2.296 nan 8.310 nan 0.000 0.480 299 T N 0.616 115.187 114.554 0.029 0.000 3.169 299 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 299 T C 0.768 175.486 174.700 0.030 0.000 1.111 299 T CA 0.108 62.223 62.100 0.024 0.000 1.010 299 T CB -0.632 68.248 68.868 0.019 0.000 0.984 299 T HN 0.551 nan 8.240 nan 0.000 0.537 300 S N 0.591 116.320 115.700 0.048 0.000 2.593 300 S HA 0.187 4.657 4.470 -0.000 0.000 0.269 300 S C 1.267 175.879 174.600 0.020 0.000 1.334 300 S CA -0.515 57.715 58.200 0.049 0.000 1.015 300 S CB 1.358 64.621 63.200 0.105 0.000 0.912 300 S HN 0.260 nan 8.310 nan 0.000 0.541 301 Q N 0.885 120.680 119.800 -0.009 0.000 2.135 301 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 301 Q C 1.620 177.595 176.000 -0.041 0.000 0.981 301 Q CA 2.218 58.003 55.803 -0.030 0.000 0.856 301 Q CB -0.523 28.183 28.738 -0.053 0.000 0.902 301 Q HN 0.889 nan 8.270 nan 0.000 0.425 302 E N -0.911 119.246 120.200 -0.072 0.000 2.051 302 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 302 E C 1.979 178.599 176.600 0.032 0.000 0.991 302 E CA 1.487 57.836 56.400 -0.084 0.000 0.799 302 E CB -0.279 29.261 29.700 -0.267 0.000 0.748 302 E HN 0.198 nan 8.360 nan 0.000 0.449 303 V N 1.027 120.982 119.914 0.068 0.000 2.295 303 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 303 V C 2.227 178.350 176.094 0.049 0.000 1.049 303 V CA 1.866 64.207 62.300 0.069 0.000 1.024 303 V CB -0.889 30.969 31.823 0.058 0.000 0.648 303 V HN 0.369 nan 8.190 nan 0.000 0.447 304 A N -0.441 122.397 122.820 0.031 0.000 1.902 304 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 304 A C 2.479 180.081 177.584 0.030 0.000 1.181 304 A CA 2.319 54.371 52.037 0.024 0.000 0.623 304 A CB -0.670 18.337 19.000 0.011 0.000 0.818 304 A HN 0.516 nan 8.150 nan 0.000 0.443 305 S N -0.550 115.161 115.700 0.019 0.000 2.383 305 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 305 S C 1.881 176.513 174.600 0.053 0.000 1.026 305 S CA 1.246 59.452 58.200 0.012 0.000 0.981 305 S CB -0.391 62.794 63.200 -0.025 0.000 0.818 305 S HN 0.344 nan 8.310 nan 0.000 0.472 306 V N 2.240 122.214 119.914 0.100 0.000 2.287 306 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 306 V C 2.248 178.502 176.094 0.267 0.000 1.053 306 V CA 1.704 64.128 62.300 0.208 0.000 1.027 306 V CB -0.575 31.378 31.823 0.218 0.000 0.646 306 V HN 0.452 nan 8.190 nan 0.000 0.447 307 K N -0.582 119.912 120.400 0.158 0.000 2.057 307 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 307 K C 2.315 178.997 176.600 0.136 0.000 1.049 307 K CA 1.325 57.694 56.287 0.136 0.000 0.931 307 K CB -0.259 32.279 32.500 0.063 0.000 0.714 307 K HN 0.391 nan 8.250 nan 0.000 0.440 308 Q N 0.228 120.082 119.800 0.090 0.000 2.119 308 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 308 Q C 2.240 178.280 176.000 0.067 0.000 0.972 308 Q CA 1.495 57.340 55.803 0.068 0.000 0.847 308 Q CB -0.216 28.545 28.738 0.037 0.000 0.903 308 Q HN 0.345 nan 8.270 nan 0.000 0.433 309 A N 0.067 122.909 122.820 0.038 0.000 1.877 309 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 309 A C 1.901 179.426 177.584 -0.099 0.000 1.186 309 A CA 1.173 53.173 52.037 -0.063 0.000 0.620 309 A CB -0.828 18.077 19.000 -0.159 0.000 0.822 309 A HN 0.274 nan 8.150 nan 0.000 0.443 310 F N 0.584 120.550 119.950 0.026 0.000 2.186 310 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 310 F C 2.120 177.923 175.800 0.005 0.000 1.090 310 F CA 1.534 59.536 58.000 0.004 0.000 1.307 310 F CB -0.351 38.637 39.000 -0.021 0.000 1.019 310 F HN 0.188 nan 8.300 nan 0.000 0.489 311 D N 0.296 120.803 120.400 0.179 0.000 2.116 311 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 311 D C 2.352 178.733 176.300 0.135 0.000 0.998 311 D CA 1.578 55.651 54.000 0.123 0.000 0.836 311 D CB -0.679 40.182 40.800 0.101 0.000 0.951 311 D HN 0.247 nan 8.370 nan 0.000 0.449 312 A N 0.508 123.419 122.820 0.152 0.000 1.940 312 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 312 A C 2.207 180.003 177.584 0.352 0.000 1.176 312 A CA 1.858 54.046 52.037 0.252 0.000 0.631 312 A CB -0.531 18.626 19.000 0.261 0.000 0.814 312 A HN 0.266 nan 8.150 nan 0.000 0.446 313 V N -3.642 116.381 119.914 0.182 0.000 3.577 313 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 313 V C 1.184 177.039 176.094 -0.399 0.000 1.317 313 V CA 0.510 62.838 62.300 0.046 0.000 1.169 313 V CB -0.986 30.868 31.823 0.052 0.000 1.011 313 V HN 1.508 nan 8.190 nan 0.000 0.426 314 G N 0.164 108.786 108.800 -0.297 0.000 2.176 314 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 314 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 314 G C -0.024 174.788 174.900 -0.147 0.000 1.024 314 G CA 0.221 45.148 45.100 -0.288 0.000 0.755 314 G HN 0.941 nan 8.290 nan 0.000 0.507 315 V N 0.196 120.073 119.914 -0.061 0.000 2.347 315 V HA 0.591 4.711 4.120 -0.000 0.000 0.280 315 V C 0.436 176.508 176.094 -0.036 0.000 1.021 315 V CA -0.522 61.723 62.300 -0.092 0.000 0.847 315 V CB 1.505 33.402 31.823 0.124 0.000 0.990 315 V HN 0.311 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.330 120.400 -0.116 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543