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 3i4b_1_B DATA FIRST_RESID 36 DATA SEQUENCE KVTTVVATPG QGPDRPQEVS YTDTKVIGNG SFGVVYQAKL CDSGELVAIK DATA SEQUENCE KVLQDKRFKN RELQIMRKLD HCNIVRLRYF FYSSGEKKDE VYLNLVLDYV DATA SEQUENCE PETVYRVARH YSRAKQTLPV IYVKLYMYQL FRSLAYIHSF GICHRDIKPQ DATA SEQUENCE NLLLDPDTAV LKLCDFGSAK QLVRGEPNVS YICSRYYRAP ELIFGATDYT DATA SEQUENCE SSIDVWSAGC VLAELLLGQP IFPGDSGVDQ LVEIIKVLGT PTREQIREMN DATA SEQUENCE PNYTEFKFPQ IKAHPWTKVF RPRTPPEAIA LCSRLLEYTP TARLTPLEAC DATA SEQUENCE AHSFFDELRD PNVKLPNGRD TPALFNFTTQ ELSSNPPLAT ILIPPHA 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.555 176.600 -0.074 0.000 0.988 36 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 36 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 37 V N 3.553 123.404 119.914 -0.105 0.000 2.439 37 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 37 V C -0.309 175.631 176.094 -0.257 0.000 1.039 37 V CA -0.329 61.871 62.300 -0.167 0.000 0.913 37 V CB 1.306 33.047 31.823 -0.137 0.000 0.983 37 V HN 0.569 nan 8.190 nan 0.000 0.460 38 T N 3.507 117.783 114.554 -0.463 0.000 2.779 38 T HA 0.468 4.818 4.350 -0.000 0.000 0.280 38 T C -0.050 174.255 174.700 -0.658 0.000 0.987 38 T CA -0.315 61.426 62.100 -0.598 0.000 0.966 38 T CB 1.245 69.633 68.868 -0.801 0.000 0.933 38 T HN 0.709 nan 8.240 nan 0.000 0.442 39 T N 3.235 117.534 114.554 -0.426 0.000 2.792 39 T HA 0.663 5.012 4.350 -0.000 0.000 0.280 39 T C -0.029 174.460 174.700 -0.351 0.000 0.990 39 T CA -0.687 61.199 62.100 -0.357 0.000 0.960 39 T CB 1.042 69.767 68.868 -0.238 0.000 0.939 39 T HN 0.587 nan 8.240 nan 0.000 0.439 40 V N 0.536 120.203 119.914 -0.411 0.000 3.102 40 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 40 V C -0.717 175.158 176.094 -0.365 0.000 1.135 40 V CA -1.041 60.981 62.300 -0.463 0.000 1.022 40 V CB 2.000 33.235 31.823 -0.980 0.000 1.056 40 V HN 0.536 nan 8.190 nan 0.000 0.436 41 V N 2.408 122.158 119.914 -0.273 0.000 2.328 41 V HA 0.825 4.945 4.120 -0.000 0.000 0.278 41 V C 0.568 176.546 176.094 -0.193 0.000 1.021 41 V CA 0.417 62.598 62.300 -0.198 0.000 0.838 41 V CB 0.669 32.427 31.823 -0.109 0.000 0.999 41 V HN 1.382 nan 8.190 nan 0.000 0.447 42 A N 3.807 126.482 122.820 -0.242 0.000 2.356 42 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 42 A C 0.005 177.485 177.584 -0.174 0.000 1.119 42 A CA -0.573 51.349 52.037 -0.191 0.000 0.790 42 A CB 1.480 20.357 19.000 -0.206 0.000 1.273 42 A HN 0.618 nan 8.150 nan 0.000 0.452 43 T N 3.497 117.869 114.554 -0.302 0.000 2.767 43 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 43 T C -2.624 172.042 174.700 -0.057 0.000 0.963 43 T CA -0.843 61.064 62.100 -0.321 0.000 1.019 43 T CB 1.011 69.390 68.868 -0.815 0.000 0.923 43 T HN 0.373 nan 8.240 nan 0.000 0.468 44 P HA 0.088 nan 4.420 nan 0.000 0.265 44 P C 1.177 178.557 177.300 0.134 0.000 1.193 44 P CA 0.103 63.288 63.100 0.142 0.000 0.765 44 P CB 0.434 32.192 31.700 0.096 0.000 0.823 45 G N 2.774 111.620 108.800 0.077 0.000 2.442 45 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 45 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 45 G C 0.371 175.327 174.900 0.093 0.000 1.141 45 G CA 0.604 45.793 45.100 0.149 0.000 0.763 45 G HN 0.527 nan 8.290 nan 0.000 0.554 46 Q N -1.021 118.799 119.800 0.034 0.000 2.576 46 Q HA 0.510 4.850 4.340 -0.000 0.000 0.249 46 Q C 0.927 176.952 176.000 0.042 0.000 1.041 46 Q CA -0.364 55.455 55.803 0.026 0.000 0.928 46 Q CB 0.590 29.326 28.738 -0.003 0.000 1.302 46 Q HN 0.345 nan 8.270 nan 0.000 0.504 47 G N 1.740 110.561 108.800 0.035 0.000 2.602 47 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.306 47 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.306 47 G C -1.854 173.079 174.900 0.054 0.000 1.301 47 G CA -0.005 45.119 45.100 0.040 0.000 0.974 47 G HN 0.660 nan 8.290 nan 0.000 0.547 48 P HA 0.190 nan 4.420 nan 0.000 0.267 48 P C -0.658 176.682 177.300 0.067 0.000 1.200 48 P CA 0.132 63.263 63.100 0.052 0.000 0.772 48 P CB 0.546 32.271 31.700 0.042 0.000 0.855 49 D N 1.896 122.338 120.400 0.070 0.000 2.619 49 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 49 D C 0.060 176.391 176.300 0.052 0.000 1.133 49 D CA 0.041 54.089 54.000 0.080 0.000 1.017 49 D CB -0.238 40.620 40.800 0.097 0.000 1.077 49 D HN 0.401 nan 8.370 nan 0.000 0.503 50 R N 2.410 122.935 120.500 0.043 0.000 2.312 50 R HA 0.481 4.821 4.340 -0.000 0.000 0.310 50 R C -2.769 173.541 176.300 0.018 0.000 1.064 50 R CA -1.393 54.725 56.100 0.029 0.000 0.983 50 R CB 0.371 30.690 30.300 0.031 0.000 1.139 50 R HN 0.182 nan 8.270 nan 0.000 0.536 51 P HA 0.241 nan 4.420 nan 0.000 0.274 51 P C -0.685 176.592 177.300 -0.039 0.000 1.256 51 P CA -0.217 62.862 63.100 -0.035 0.000 0.795 51 P CB 0.856 32.524 31.700 -0.054 0.000 1.038 52 Q N -1.349 118.402 119.800 -0.081 0.000 2.462 52 Q HA 0.404 4.744 4.340 -0.000 0.000 0.285 52 Q C -0.987 174.907 176.000 -0.176 0.000 1.035 52 Q CA -1.049 54.695 55.803 -0.099 0.000 0.799 52 Q CB 1.553 30.254 28.738 -0.062 0.000 1.452 52 Q HN 0.307 nan 8.270 nan 0.000 0.404 53 E N 1.225 121.333 120.200 -0.153 0.000 2.344 53 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 53 E C -1.252 175.206 176.600 -0.237 0.000 1.021 53 E CA -0.178 56.111 56.400 -0.186 0.000 0.887 53 E CB 1.051 30.669 29.700 -0.136 0.000 0.997 53 E HN 0.420 nan 8.360 nan 0.000 0.429 54 V N 3.339 123.075 119.914 -0.296 0.000 2.638 54 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 54 V C -0.534 175.421 176.094 -0.231 0.000 1.052 54 V CA -0.766 61.359 62.300 -0.291 0.000 0.885 54 V CB 2.176 33.722 31.823 -0.461 0.000 0.999 54 V HN 0.601 nan 8.190 nan 0.000 0.424 55 S N 3.848 119.455 115.700 -0.155 0.000 2.473 55 S HA 0.847 5.317 4.470 -0.000 0.000 0.307 55 S C -1.198 173.359 174.600 -0.071 0.000 1.094 55 S CA -0.533 57.548 58.200 -0.198 0.000 1.070 55 S CB 1.231 64.335 63.200 -0.160 0.000 1.019 55 S HN 0.736 nan 8.310 nan 0.000 0.480 56 Y N -0.438 119.809 120.300 -0.088 0.000 2.609 56 Y HA 0.903 5.453 4.550 -0.000 0.000 0.342 56 Y C -0.139 175.733 175.900 -0.048 0.000 1.058 56 Y CA -0.953 57.118 58.100 -0.049 0.000 1.055 56 Y CB 1.145 39.592 38.460 -0.022 0.000 1.292 56 Y HN 0.505 nan 8.280 nan 0.000 0.476 57 T N -0.852 113.817 114.554 0.191 0.000 2.647 57 T HA 0.378 4.727 4.350 -0.000 0.000 0.295 57 T C -1.436 173.333 174.700 0.114 0.000 1.126 57 T CA -0.113 62.045 62.100 0.096 0.000 1.040 57 T CB 0.688 69.565 68.868 0.015 0.000 1.472 57 T HN 0.822 nan 8.240 nan 0.000 0.500 58 D N 1.437 121.873 120.400 0.060 0.000 2.708 58 D HA -0.115 4.525 4.640 -0.000 0.000 0.236 58 D C 0.246 176.576 176.300 0.050 0.000 1.146 58 D CA 1.465 55.489 54.000 0.040 0.000 0.662 58 D CB -1.768 39.042 40.800 0.018 0.000 1.059 58 D HN 0.821 nan 8.370 nan 0.000 0.428 59 T N -1.470 113.131 114.554 0.079 0.000 2.913 59 T HA 0.469 4.819 4.350 -0.000 0.000 0.297 59 T C 0.272 175.040 174.700 0.113 0.000 1.029 59 T CA -0.386 61.770 62.100 0.093 0.000 1.104 59 T CB 2.350 71.264 68.868 0.076 0.000 0.964 59 T HN 0.439 nan 8.240 nan 0.000 0.532 60 K N 1.004 121.500 120.400 0.160 0.000 2.562 60 K HA 0.481 4.801 4.320 -0.000 0.000 0.267 60 K C -1.616 175.073 176.600 0.148 0.000 0.938 60 K CA -1.115 55.259 56.287 0.144 0.000 0.840 60 K CB 1.663 34.197 32.500 0.057 0.000 1.390 60 K HN 0.398 nan 8.250 nan 0.000 0.428 61 V N 3.979 123.934 119.914 0.069 0.000 2.572 61 V HA 0.067 4.187 4.120 -0.000 0.000 0.291 61 V C 1.277 177.329 176.094 -0.070 0.000 1.039 61 V CA 0.062 62.292 62.300 -0.117 0.000 1.055 61 V CB 0.319 32.056 31.823 -0.143 0.000 0.969 61 V HN 0.835 nan 8.190 nan 0.000 0.482 62 I N 1.479 121.994 120.570 -0.092 0.000 4.227 62 I HA 0.730 4.900 4.170 -0.000 0.000 0.334 62 I C 0.677 176.770 176.117 -0.041 0.000 1.341 62 I CA 0.222 61.511 61.300 -0.019 0.000 1.123 62 I CB 0.759 38.799 38.000 0.066 0.000 1.097 62 I HN 0.668 nan 8.210 nan 0.000 0.399 63 G N 1.821 110.560 108.800 -0.102 0.000 2.356 63 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 63 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 63 G C -2.157 172.668 174.900 -0.125 0.000 1.423 63 G CA -0.253 44.792 45.100 -0.093 0.000 0.806 63 G HN 0.428 nan 8.290 nan 0.000 0.527 64 N N -1.554 117.089 118.700 -0.095 0.000 3.039 64 N HA 0.891 5.631 4.740 -0.000 0.000 0.257 64 N C -0.037 175.434 175.510 -0.066 0.000 1.497 64 N CA 0.037 53.036 53.050 -0.086 0.000 0.861 64 N CB 1.349 39.787 38.487 -0.082 0.000 1.479 64 N HN 1.871 nan 8.380 nan 0.000 0.547 65 G N -1.447 107.322 108.800 -0.051 0.000 2.428 65 G HA2 0.399 4.359 3.960 -0.000 0.000 0.304 65 G HA3 0.399 4.359 3.960 -0.000 0.000 0.304 65 G C -1.700 173.163 174.900 -0.063 0.000 1.303 65 G CA -0.712 44.354 45.100 -0.056 0.000 0.825 65 G HN 0.540 nan 8.290 nan 0.000 0.484 66 S N 0.359 116.001 115.700 -0.097 0.000 2.571 66 S HA 0.322 4.792 4.470 -0.000 0.000 0.297 66 S C 0.089 174.657 174.600 -0.053 0.000 1.234 66 S CA 0.516 58.578 58.200 -0.230 0.000 1.120 66 S CB -0.607 62.438 63.200 -0.258 0.000 0.923 66 S HN 1.065 nan 8.310 nan 0.000 0.504 67 F N 0.134 120.106 119.950 0.037 0.000 3.018 67 F HA -0.178 4.349 4.527 -0.000 0.000 0.287 67 F C 0.973 176.830 175.800 0.096 0.000 0.813 67 F CA 0.886 58.922 58.000 0.061 0.000 1.209 67 F CB -1.865 37.163 39.000 0.045 0.000 1.321 67 F HN 0.791 nan 8.300 nan 0.000 0.477 68 G N -1.622 107.303 108.800 0.209 0.000 2.489 68 G HA2 0.688 4.648 3.960 -0.000 0.000 0.305 68 G HA3 0.688 4.648 3.960 -0.000 0.000 0.305 68 G C -1.619 173.319 174.900 0.064 0.000 1.311 68 G CA -0.086 45.119 45.100 0.175 0.000 0.813 68 G HN 0.394 nan 8.290 nan 0.000 0.480 69 V N -0.878 119.050 119.914 0.023 0.000 3.049 69 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 69 V C -0.576 175.399 176.094 -0.199 0.000 1.148 69 V CA -0.771 61.439 62.300 -0.150 0.000 0.990 69 V CB 1.983 33.633 31.823 -0.288 0.000 1.039 69 V HN 0.776 nan 8.190 nan 0.000 0.430 70 V N 2.751 122.493 119.914 -0.287 0.000 2.417 70 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 70 V C -1.134 174.763 176.094 -0.328 0.000 1.024 70 V CA -0.647 61.544 62.300 -0.181 0.000 0.861 70 V CB 1.230 33.017 31.823 -0.061 0.000 0.985 70 V HN 0.747 nan 8.190 nan 0.000 0.436 71 Y N 1.993 122.294 120.300 0.003 0.000 2.528 71 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 71 Y C 0.303 176.192 175.900 -0.018 0.000 1.093 71 Y CA -0.633 57.461 58.100 -0.010 0.000 1.134 71 Y CB 1.623 40.066 38.460 -0.028 0.000 1.253 71 Y HN 0.569 nan 8.280 nan 0.000 0.478 72 Q N 1.420 121.288 119.800 0.113 0.000 2.235 72 Q HA 0.842 5.182 4.340 -0.000 0.000 0.256 72 Q C -1.522 174.465 176.000 -0.022 0.000 0.951 72 Q CA -0.765 55.017 55.803 -0.035 0.000 0.890 72 Q CB 1.696 30.306 28.738 -0.213 0.000 1.279 72 Q HN 0.851 nan 8.270 nan 0.000 0.444 73 A N 2.984 125.759 122.820 -0.075 0.000 2.609 73 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 73 A C -1.821 175.748 177.584 -0.024 0.000 1.096 73 A CA -0.775 51.239 52.037 -0.037 0.000 0.684 73 A CB 1.921 20.836 19.000 -0.142 0.000 1.282 73 A HN 0.656 nan 8.150 nan 0.000 0.412 74 K N 1.384 121.810 120.400 0.044 0.000 2.323 74 K HA 0.595 4.915 4.320 -0.000 0.000 0.259 74 K C -1.272 175.390 176.600 0.104 0.000 0.947 74 K CA -0.536 55.779 56.287 0.046 0.000 0.819 74 K CB 0.945 33.459 32.500 0.024 0.000 1.109 74 K HN 0.683 nan 8.250 nan 0.000 0.429 75 L N 4.905 126.186 121.223 0.097 0.000 2.477 75 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 75 L C 1.441 178.354 176.870 0.071 0.000 1.157 75 L CA -0.683 54.225 54.840 0.114 0.000 0.889 75 L CB 0.511 42.638 42.059 0.113 0.000 1.158 75 L HN 0.935 nan 8.230 nan 0.000 0.473 76 C N 1.517 120.849 119.300 0.053 0.000 2.398 76 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 76 C C 2.440 177.438 174.990 0.013 0.000 1.222 76 C CA 1.253 60.280 59.018 0.016 0.000 1.746 76 C CB -0.774 26.955 27.740 -0.018 0.000 2.039 76 C HN 1.008 nan 8.230 nan 0.000 0.470 77 D N 1.086 121.496 120.400 0.017 0.000 2.117 77 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 77 D C 1.864 178.179 176.300 0.024 0.000 0.982 77 D CA 2.249 56.258 54.000 0.016 0.000 0.828 77 D CB -0.558 40.250 40.800 0.014 0.000 0.967 77 D HN 0.595 nan 8.370 nan 0.000 0.464 78 S N -1.772 113.951 115.700 0.038 0.000 2.502 78 S HA 0.396 4.866 4.470 -0.000 0.000 0.215 78 S C 1.919 176.540 174.600 0.034 0.000 1.009 78 S CA 0.515 58.738 58.200 0.037 0.000 0.908 78 S CB 0.430 63.659 63.200 0.048 0.000 0.801 78 S HN 0.579 nan 8.310 nan 0.000 0.505 79 G N 1.286 110.108 108.800 0.036 0.000 2.184 79 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 79 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 79 G C -0.143 174.777 174.900 0.035 0.000 0.975 79 G CA 0.380 45.499 45.100 0.030 0.000 0.642 79 G HN 0.626 nan 8.290 nan 0.000 0.536 80 E N 0.110 120.338 120.200 0.047 0.000 2.384 80 E HA 0.408 4.757 4.350 -0.000 0.000 0.266 80 E C 0.800 177.433 176.600 0.054 0.000 1.012 80 E CA -0.384 56.049 56.400 0.055 0.000 0.901 80 E CB 0.253 29.992 29.700 0.065 0.000 0.967 80 E HN 0.388 nan 8.360 nan 0.000 0.435 81 L N 4.439 125.693 121.223 0.052 0.000 2.371 81 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 81 L C 0.009 176.935 176.870 0.094 0.000 1.124 81 L CA -0.552 54.296 54.840 0.013 0.000 0.816 81 L CB 0.862 42.873 42.059 -0.081 0.000 1.129 81 L HN 0.350 nan 8.230 nan 0.000 0.448 82 V N -0.183 119.768 119.914 0.061 0.000 3.160 82 V HA 0.951 5.070 4.120 -0.000 0.000 0.310 82 V C -0.524 175.639 176.094 0.115 0.000 1.181 82 V CA -0.881 61.491 62.300 0.120 0.000 1.047 82 V CB 1.783 33.657 31.823 0.084 0.000 1.068 82 V HN 0.795 nan 8.190 nan 0.000 0.441 83 A N 2.145 125.059 122.820 0.158 0.000 2.337 83 A HA 0.917 5.237 4.320 -0.000 0.000 0.329 83 A C -0.643 176.993 177.584 0.088 0.000 1.146 83 A CA -0.734 51.395 52.037 0.153 0.000 0.800 83 A CB 0.875 19.990 19.000 0.191 0.000 1.220 83 A HN 0.910 nan 8.150 nan 0.000 0.472 84 I N 2.083 122.706 120.570 0.088 0.000 2.382 84 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 84 I C 0.040 176.231 176.117 0.124 0.000 1.007 84 I CA -0.393 60.947 61.300 0.065 0.000 1.142 84 I CB 1.717 39.707 38.000 -0.017 0.000 1.289 84 I HN 0.686 nan 8.210 nan 0.000 0.453 85 K N 7.517 127.956 120.400 0.065 0.000 2.264 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.277 85 K C -0.573 176.059 176.600 0.054 0.000 1.067 85 K CA -0.570 55.756 56.287 0.064 0.000 0.900 85 K CB 0.888 33.416 32.500 0.047 0.000 1.124 85 K HN 0.479 nan 8.250 nan 0.000 0.469 86 K N 4.734 125.204 120.400 0.117 0.000 2.293 86 K HA 0.246 4.566 4.320 -0.000 0.000 0.267 86 K C -0.898 175.823 176.600 0.202 0.000 1.010 86 K CA -0.772 55.594 56.287 0.132 0.000 0.875 86 K CB 1.156 33.767 32.500 0.186 0.000 1.106 86 K HN 0.455 nan 8.250 nan 0.000 0.450 87 V N 1.871 121.914 119.914 0.215 0.000 2.914 87 V HA 0.496 4.616 4.120 -0.000 0.000 0.314 87 V C -0.467 175.760 176.094 0.222 0.000 1.084 87 V CA -1.395 61.047 62.300 0.238 0.000 0.963 87 V CB 1.458 33.370 31.823 0.150 0.000 1.025 87 V HN 0.716 nan 8.190 nan 0.000 0.432 88 L N 2.462 123.741 121.223 0.094 0.000 2.490 88 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 88 L C 0.177 176.931 176.870 -0.193 0.000 1.201 88 L CA 0.866 55.531 54.840 -0.292 0.000 0.869 88 L CB 0.643 42.521 42.059 -0.302 0.000 1.123 88 L HN 1.014 nan 8.230 nan 0.000 0.484 89 Q N 3.228 122.902 119.800 -0.210 0.000 2.347 89 Q HA 0.234 4.574 4.340 -0.000 0.000 0.262 89 Q C -1.169 174.768 176.000 -0.105 0.000 0.980 89 Q CA -0.422 55.336 55.803 -0.076 0.000 0.867 89 Q CB 0.978 29.753 28.738 0.061 0.000 1.242 89 Q HN 0.574 nan 8.270 nan 0.000 0.453 90 D N 3.462 123.817 120.400 -0.075 0.000 2.358 90 D HA 0.131 4.771 4.640 -0.000 0.000 0.258 90 D C 0.506 176.766 176.300 -0.066 0.000 1.223 90 D CA 0.399 54.360 54.000 -0.065 0.000 0.886 90 D CB 0.997 41.821 40.800 0.040 0.000 1.120 90 D HN 0.687 nan 8.370 nan 0.000 0.482 91 K N 4.033 124.359 120.400 -0.123 0.000 2.365 91 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 91 K C 1.983 178.448 176.600 -0.224 0.000 1.045 91 K CA 0.945 57.146 56.287 -0.143 0.000 0.962 91 K CB -0.450 31.968 32.500 -0.137 0.000 0.759 91 K HN 0.562 nan 8.250 nan 0.000 0.469 92 R N -1.092 119.175 120.500 -0.389 0.000 2.152 92 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 92 R C -0.081 175.680 176.300 -0.897 0.000 1.117 92 R CA 1.135 56.771 56.100 -0.774 0.000 0.981 92 R CB -0.288 29.292 30.300 -1.200 0.000 0.870 92 R HN 0.552 nan 8.270 nan 0.000 0.451 93 F N -0.500 119.430 119.950 -0.034 0.000 2.692 93 F HA 0.340 4.867 4.527 -0.000 0.000 0.320 93 F C -0.485 175.302 175.800 -0.021 0.000 1.123 93 F CA -1.725 56.261 58.000 -0.025 0.000 0.961 93 F CB 0.808 39.796 39.000 -0.020 0.000 1.383 93 F HN -0.339 nan 8.300 nan 0.000 0.483 94 K N 0.463 120.990 120.400 0.210 0.000 2.154 94 K HA 0.222 4.542 4.320 -0.000 0.000 0.264 94 K C -0.559 176.099 176.600 0.098 0.000 1.008 94 K CA -0.743 55.609 56.287 0.109 0.000 0.937 94 K CB 0.711 33.250 32.500 0.065 0.000 1.002 94 K HN 0.547 nan 8.250 nan 0.000 0.469 95 N N 2.263 120.998 118.700 0.059 0.000 2.420 95 N HA -0.038 4.702 4.740 -0.000 0.000 0.262 95 N C 0.594 176.094 175.510 -0.016 0.000 1.144 95 N CA 0.106 53.174 53.050 0.029 0.000 0.952 95 N CB 0.909 39.409 38.487 0.022 0.000 1.081 95 N HN 0.692 nan 8.380 nan 0.000 0.480 96 R N 3.376 123.864 120.500 -0.019 0.000 2.096 96 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 96 R C 1.663 177.942 176.300 -0.035 0.000 1.127 96 R CA 1.497 57.576 56.100 -0.036 0.000 0.968 96 R CB -0.004 30.269 30.300 -0.045 0.000 0.861 96 R HN 0.743 nan 8.270 nan 0.000 0.440 97 E N 0.211 120.401 120.200 -0.017 0.000 2.077 97 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 97 E C 1.940 178.505 176.600 -0.058 0.000 0.989 97 E CA 1.244 57.645 56.400 0.001 0.000 0.800 97 E CB -0.086 29.631 29.700 0.029 0.000 0.746 97 E HN 0.307 nan 8.360 nan 0.000 0.452 98 L N 1.496 122.658 121.223 -0.102 0.000 2.017 98 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 98 L C 2.630 179.372 176.870 -0.214 0.000 1.073 98 L CA 2.467 57.183 54.840 -0.206 0.000 0.745 98 L CB -0.850 41.029 42.059 -0.299 0.000 0.894 98 L HN 0.278 nan 8.230 nan 0.000 0.432 99 Q N -0.479 119.225 119.800 -0.160 0.000 2.135 99 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 99 Q C 2.173 178.089 176.000 -0.140 0.000 0.981 99 Q CA 2.470 58.190 55.803 -0.138 0.000 0.856 99 Q CB -0.500 28.183 28.738 -0.090 0.000 0.902 99 Q HN 0.664 nan 8.270 nan 0.000 0.425 100 I N 0.314 120.807 120.570 -0.129 0.000 2.252 100 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 100 I C 2.539 178.518 176.117 -0.231 0.000 1.102 100 I CA 1.090 62.298 61.300 -0.152 0.000 1.385 100 I CB -0.146 37.806 38.000 -0.081 0.000 1.064 100 I HN 0.344 nan 8.210 nan 0.000 0.414 101 M N -0.305 119.153 119.600 -0.236 0.000 2.296 101 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 101 M C 2.304 178.490 176.300 -0.190 0.000 1.064 101 M CA 1.423 56.561 55.300 -0.271 0.000 1.109 101 M CB -0.421 32.046 32.600 -0.221 0.000 1.396 101 M HN 0.164 nan 8.290 nan 0.000 0.430 102 R N 0.518 120.919 120.500 -0.166 0.000 2.148 102 R HA -0.102 4.237 4.340 -0.000 0.000 0.227 102 R C 1.739 177.973 176.300 -0.110 0.000 1.103 102 R CA 1.018 57.052 56.100 -0.111 0.000 0.983 102 R CB -0.099 30.136 30.300 -0.108 0.000 0.874 102 R HN 0.425 nan 8.270 nan 0.000 0.451 103 K N 0.198 120.497 120.400 -0.169 0.000 2.400 103 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 103 K C 0.359 176.839 176.600 -0.200 0.000 1.033 103 K CA 0.299 56.455 56.287 -0.218 0.000 1.021 103 K CB 0.269 32.555 32.500 -0.356 0.000 0.808 103 K HN 0.083 nan 8.250 nan 0.000 0.505 104 L N 1.504 122.645 121.223 -0.136 0.000 2.312 104 L HA 0.258 4.598 4.340 -0.000 0.000 0.281 104 L C -0.590 176.311 176.870 0.051 0.000 1.070 104 L CA -0.574 54.282 54.840 0.027 0.000 0.805 104 L CB 0.801 42.819 42.059 -0.068 0.000 1.174 104 L HN -0.047 nan 8.230 nan 0.000 0.434 105 D N 1.847 122.325 120.400 0.131 0.000 2.337 105 D HA 0.263 4.903 4.640 -0.000 0.000 0.238 105 D C -1.209 174.986 176.300 -0.174 0.000 1.331 105 D CA -0.189 53.807 54.000 -0.006 0.000 0.967 105 D CB 0.597 41.422 40.800 0.043 0.000 1.382 105 D HN 0.474 nan 8.370 nan 0.000 0.549 106 H N 2.146 121.004 119.070 -0.353 0.000 3.038 106 H HA 0.185 4.741 4.556 -0.000 0.000 0.362 106 H C 1.224 176.394 175.328 -0.263 0.000 1.167 106 H CA -0.530 55.230 56.048 -0.480 0.000 1.197 106 H CB 1.746 30.988 29.762 -0.865 0.000 1.840 106 H HN 0.489 nan 8.280 nan 0.000 0.540 107 C N 1.973 120.935 119.300 -0.563 0.000 2.422 107 C HA 0.055 4.515 4.460 -0.000 0.000 0.286 107 C C 0.980 175.898 174.990 -0.121 0.000 1.412 107 C CA 0.596 59.427 59.018 -0.312 0.000 1.786 107 C CB -1.441 26.080 27.740 -0.365 0.000 1.835 107 C HN 0.628 nan 8.230 nan 0.000 0.533 108 N N 0.458 119.218 118.700 0.099 0.000 2.321 108 N HA 0.479 5.219 4.740 -0.000 0.000 0.242 108 N C -0.675 174.917 175.510 0.136 0.000 1.141 108 N CA -0.069 53.067 53.050 0.143 0.000 0.864 108 N CB 0.286 38.867 38.487 0.157 0.000 1.100 108 N HN 0.558 nan 8.380 nan 0.000 0.510 109 I N 0.352 120.991 120.570 0.115 0.000 2.533 109 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 109 I C -0.249 175.905 176.117 0.061 0.000 1.056 109 I CA -1.149 60.222 61.300 0.119 0.000 1.057 109 I CB 2.428 40.499 38.000 0.118 0.000 1.240 109 I HN -0.202 nan 8.210 nan 0.000 0.423 110 V N 6.559 126.528 119.914 0.092 0.000 2.617 110 V HA 0.035 4.155 4.120 -0.000 0.000 0.304 110 V C 0.561 176.661 176.094 0.010 0.000 1.040 110 V CA 0.284 62.611 62.300 0.046 0.000 1.149 110 V CB 0.736 32.600 31.823 0.068 0.000 0.914 110 V HN 0.764 nan 8.190 nan 0.000 0.487 111 R N 5.335 125.827 120.500 -0.013 0.000 2.340 111 R HA 0.340 4.680 4.340 -0.000 0.000 0.300 111 R C -0.574 175.707 176.300 -0.032 0.000 1.069 111 R CA -0.728 55.351 56.100 -0.036 0.000 0.984 111 R CB 0.795 31.067 30.300 -0.047 0.000 1.003 111 R HN 0.683 nan 8.270 nan 0.000 0.459 112 L N 5.862 127.058 121.223 -0.045 0.000 2.363 112 L HA 0.197 4.536 4.340 -0.000 0.000 0.286 112 L C 0.765 177.600 176.870 -0.060 0.000 1.106 112 L CA 0.504 55.330 54.840 -0.025 0.000 0.859 112 L CB 0.480 42.525 42.059 -0.023 0.000 1.223 112 L HN 0.762 nan 8.230 nan 0.000 0.446 113 R N 3.529 123.972 120.500 -0.095 0.000 2.055 113 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 113 R C -0.417 175.559 176.300 -0.540 0.000 1.135 113 R CA 1.214 57.111 56.100 -0.338 0.000 0.959 113 R CB 0.056 30.170 30.300 -0.311 0.000 0.854 113 R HN 0.508 nan 8.270 nan 0.000 0.431 114 Y N -1.659 118.710 120.300 0.116 0.000 2.655 114 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 114 Y C -0.908 175.121 175.900 0.215 0.000 1.154 114 Y CA -1.757 56.415 58.100 0.120 0.000 1.055 114 Y CB 1.502 40.024 38.460 0.103 0.000 1.295 114 Y HN -0.071 nan 8.280 nan 0.000 0.465 115 F N 0.616 120.710 119.950 0.240 0.000 2.601 115 F HA 0.895 5.422 4.527 -0.000 0.000 0.309 115 F C -1.704 174.156 175.800 0.100 0.000 1.089 115 F CA -1.735 56.290 58.000 0.042 0.000 0.940 115 F CB 1.816 40.762 39.000 -0.090 0.000 1.273 115 F HN 0.344 nan 8.300 nan 0.000 0.450 116 F N -0.075 119.804 119.950 -0.117 0.000 2.686 116 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 116 F C -2.347 173.267 175.800 -0.309 0.000 1.128 116 F CA -1.910 55.953 58.000 -0.229 0.000 0.946 116 F CB 1.081 40.023 39.000 -0.097 0.000 1.336 116 F HN 0.521 nan 8.300 nan 0.000 0.457 117 Y N 1.240 121.754 120.300 0.357 0.000 2.387 117 Y HA 0.737 5.287 4.550 -0.000 0.000 0.330 117 Y C 0.434 176.531 175.900 0.329 0.000 1.133 117 Y CA -0.168 58.080 58.100 0.247 0.000 1.152 117 Y CB 2.021 40.595 38.460 0.190 0.000 1.215 117 Y HN 0.929 nan 8.280 nan 0.000 0.466 118 S N -0.515 115.437 115.700 0.420 0.000 2.672 118 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 118 S C -0.857 173.939 174.600 0.328 0.000 1.171 118 S CA -0.863 57.544 58.200 0.345 0.000 0.817 118 S CB 0.842 64.255 63.200 0.355 0.000 1.150 118 S HN 0.722 nan 8.310 nan 0.000 0.478 119 S N -0.311 115.535 115.700 0.243 0.000 2.707 119 S HA 0.954 5.424 4.470 -0.000 0.000 0.276 119 S C 0.510 175.176 174.600 0.110 0.000 1.179 119 S CA -0.111 58.245 58.200 0.260 0.000 0.992 119 S CB 0.755 64.048 63.200 0.155 0.000 1.030 119 S HN 1.818 nan 8.310 nan 0.000 0.554 120 G N -0.763 108.067 108.800 0.050 0.000 2.772 120 G HA2 0.559 4.518 3.960 -0.000 0.000 0.284 120 G HA3 0.559 4.518 3.960 -0.000 0.000 0.284 120 G C 0.494 175.337 174.900 -0.095 0.000 1.217 120 G CA 0.191 45.016 45.100 -0.459 0.000 0.831 120 G HN 0.856 nan 8.290 nan 0.000 0.523 121 E N -0.547 119.583 120.200 -0.118 0.000 2.012 121 E HA 0.150 4.500 4.350 -0.000 0.000 0.197 121 E C 1.651 178.348 176.600 0.161 0.000 1.007 121 E CA 2.223 58.661 56.400 0.063 0.000 0.816 121 E CB -1.298 28.453 29.700 0.086 0.000 0.762 121 E HN 1.416 nan 8.360 nan 0.000 0.451 122 K N 1.288 121.859 120.400 0.286 0.000 2.307 122 K HA 0.542 4.862 4.320 -0.000 0.000 0.285 122 K C 0.519 177.232 176.600 0.189 0.000 1.073 122 K CA 0.479 56.893 56.287 0.213 0.000 0.996 122 K CB -1.443 31.168 32.500 0.186 0.000 0.994 122 K HN 0.934 nan 8.250 nan 0.000 0.452 123 K N 1.115 121.588 120.400 0.123 0.000 2.530 123 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 123 K C 1.197 177.845 176.600 0.081 0.000 1.004 123 K CA 1.384 57.729 56.287 0.097 0.000 1.071 123 K CB -1.646 30.893 32.500 0.065 0.000 0.876 123 K HN 2.156 nan 8.250 nan 0.000 0.487 124 D N -0.070 120.379 120.400 0.081 0.000 2.911 124 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 124 D C 0.234 176.557 176.300 0.040 0.000 1.041 124 D CA 1.461 55.493 54.000 0.053 0.000 1.013 124 D CB -1.652 39.166 40.800 0.030 0.000 1.093 124 D HN 0.796 nan 8.370 nan 0.000 0.431 125 E N -0.663 119.573 120.200 0.059 0.000 2.283 125 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 125 E C 0.243 176.835 176.600 -0.014 0.000 1.031 125 E CA -0.534 55.843 56.400 -0.038 0.000 0.868 125 E CB 2.003 31.619 29.700 -0.140 0.000 1.094 125 E HN 0.506 nan 8.360 nan 0.000 0.401 126 V N 2.364 122.214 119.914 -0.107 0.000 2.612 126 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 126 V C -0.787 175.231 176.094 -0.127 0.000 1.046 126 V CA -0.521 61.784 62.300 0.008 0.000 0.946 126 V CB 0.580 32.413 31.823 0.018 0.000 1.003 126 V HN 0.509 nan 8.190 nan 0.000 0.459 127 Y N 3.272 123.660 120.300 0.148 0.000 2.409 127 Y HA 0.612 5.162 4.550 -0.000 0.000 0.343 127 Y C -0.197 175.787 175.900 0.141 0.000 0.973 127 Y CA -0.808 57.365 58.100 0.122 0.000 1.064 127 Y CB 1.957 40.469 38.460 0.086 0.000 1.207 127 Y HN 0.536 nan 8.280 nan 0.000 0.452 128 L N 4.506 125.850 121.223 0.202 0.000 2.292 128 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 128 L C -0.911 175.885 176.870 -0.122 0.000 1.065 128 L CA -0.250 54.586 54.840 -0.007 0.000 0.806 128 L CB 0.579 42.653 42.059 0.025 0.000 1.175 128 L HN 0.595 nan 8.230 nan 0.000 0.431 129 N N 6.348 124.809 118.700 -0.399 0.000 2.443 129 N HA 0.385 5.125 4.740 -0.000 0.000 0.269 129 N C -1.419 173.866 175.510 -0.375 0.000 0.985 129 N CA -0.469 52.258 53.050 -0.538 0.000 0.921 129 N CB 1.858 39.516 38.487 -1.382 0.000 1.195 129 N HN 0.542 nan 8.380 nan 0.000 0.492 130 L N 2.338 123.471 121.223 -0.150 0.000 2.265 130 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 130 L C -0.042 176.840 176.870 0.020 0.000 1.033 130 L CA -0.928 53.900 54.840 -0.022 0.000 0.814 130 L CB 1.450 43.509 42.059 0.000 0.000 1.203 130 L HN 0.122 nan 8.230 nan 0.000 0.423 131 V N 5.750 125.727 119.914 0.105 0.000 2.353 131 V HA 0.347 4.467 4.120 -0.000 0.000 0.264 131 V C 0.295 176.451 176.094 0.103 0.000 1.049 131 V CA -0.149 62.236 62.300 0.141 0.000 0.896 131 V CB 0.846 32.849 31.823 0.301 0.000 1.025 131 V HN 0.533 nan 8.190 nan 0.000 0.475 132 L N 2.870 124.140 121.223 0.078 0.000 2.286 132 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 132 L C 0.014 176.926 176.870 0.070 0.000 1.012 132 L CA -1.086 53.788 54.840 0.058 0.000 0.818 132 L CB 1.259 43.354 42.059 0.059 0.000 1.337 132 L HN 0.360 nan 8.230 nan 0.000 0.438 133 D N -0.013 120.416 120.400 0.048 0.000 2.423 133 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 133 D C -0.869 175.488 176.300 0.095 0.000 1.142 133 D CA 0.338 54.375 54.000 0.062 0.000 0.884 133 D CB 0.612 41.424 40.800 0.019 0.000 1.199 133 D HN 0.233 nan 8.370 nan 0.000 0.438 134 Y N 1.674 121.981 120.300 0.011 0.000 2.313 134 Y HA 0.400 4.950 4.550 -0.000 0.000 0.332 134 Y C -0.861 175.041 175.900 0.004 0.000 1.071 134 Y CA -0.492 57.614 58.100 0.011 0.000 1.169 134 Y CB 0.777 39.246 38.460 0.016 0.000 1.192 134 Y HN 0.048 nan 8.280 nan 0.000 0.487 135 V N 8.709 128.089 119.914 -0.891 0.000 2.656 135 V HA 0.317 4.437 4.120 -0.000 0.000 0.307 135 V C -1.973 173.574 176.094 -0.913 0.000 1.051 135 V CA -1.660 60.256 62.300 -0.641 0.000 0.893 135 V CB 1.831 33.466 31.823 -0.313 0.000 0.999 135 V HN 0.724 nan 8.190 nan 0.000 0.426 136 P HA 0.085 nan 4.420 nan 0.000 0.222 136 P C 0.249 177.467 177.300 -0.138 0.000 1.153 136 P CA 1.011 63.959 63.100 -0.253 0.000 0.798 136 P CB 0.592 32.274 31.700 -0.031 0.000 0.796 137 E N -1.261 118.847 120.200 -0.152 0.000 2.431 137 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 137 E C -0.290 176.239 176.600 -0.118 0.000 0.953 137 E CA -0.313 56.029 56.400 -0.097 0.000 0.810 137 E CB 1.930 31.584 29.700 -0.077 0.000 1.369 137 E HN -0.069 nan 8.360 nan 0.000 0.440 138 T N -3.451 111.058 114.554 -0.076 0.000 2.906 138 T HA 0.357 4.706 4.350 -0.000 0.000 0.295 138 T C 0.956 175.612 174.700 -0.073 0.000 1.075 138 T CA -0.664 61.392 62.100 -0.075 0.000 1.005 138 T CB 1.017 69.882 68.868 -0.006 0.000 1.136 138 T HN 0.035 nan 8.240 nan 0.000 0.498 139 V N 0.980 120.829 119.914 -0.109 0.000 2.490 139 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 139 V C 2.057 178.162 176.094 0.018 0.000 1.061 139 V CA 1.785 64.027 62.300 -0.097 0.000 1.064 139 V CB -1.324 30.425 31.823 -0.123 0.000 0.670 139 V HN 0.899 nan 8.190 nan 0.000 0.461 140 Y N 1.530 121.791 120.300 -0.064 0.000 2.053 140 Y HA -0.313 4.237 4.550 -0.000 0.000 0.277 140 Y C 2.721 178.626 175.900 0.008 0.000 1.159 140 Y CA 2.141 60.230 58.100 -0.019 0.000 1.125 140 Y CB -0.218 38.225 38.460 -0.028 0.000 0.969 140 Y HN 0.103 nan 8.280 nan 0.000 0.492 141 R N -0.841 119.701 120.500 0.070 0.000 2.066 141 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 141 R C 2.278 178.556 176.300 -0.037 0.000 1.131 141 R CA 1.574 57.668 56.100 -0.010 0.000 0.955 141 R CB -0.730 29.611 30.300 0.067 0.000 0.851 141 R HN 0.256 nan 8.270 nan 0.000 0.432 142 V N 0.993 120.912 119.914 0.008 0.000 2.295 142 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 142 V C 2.393 178.589 176.094 0.169 0.000 1.049 142 V CA 2.055 64.407 62.300 0.087 0.000 1.024 142 V CB -0.741 31.131 31.823 0.082 0.000 0.648 142 V HN 0.454 nan 8.190 nan 0.000 0.447 143 A N -0.402 122.459 122.820 0.068 0.000 1.940 143 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 143 A C 2.398 180.002 177.584 0.034 0.000 1.176 143 A CA 2.226 54.300 52.037 0.061 0.000 0.631 143 A CB -0.590 18.409 19.000 -0.001 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.446 144 R N -1.794 118.646 120.500 -0.101 0.000 2.092 144 R HA -0.142 4.197 4.340 -0.000 0.000 0.231 144 R C 2.388 178.652 176.300 -0.060 0.000 1.119 144 R CA 1.698 57.713 56.100 -0.141 0.000 0.970 144 R CB -0.667 29.450 30.300 -0.305 0.000 0.864 144 R HN 0.776 nan 8.270 nan 0.000 0.440 145 H N -1.143 117.901 119.070 -0.043 0.000 2.321 145 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 145 H C 1.822 177.075 175.328 -0.124 0.000 1.087 145 H CA 1.919 57.911 56.048 -0.094 0.000 1.319 145 H CB -0.967 28.715 29.762 -0.132 0.000 1.379 145 H HN 0.326 nan 8.280 nan 0.000 0.501 146 Y N 0.560 120.836 120.300 -0.039 0.000 2.163 146 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 146 Y C 3.370 179.258 175.900 -0.020 0.000 1.136 146 Y CA 1.875 59.963 58.100 -0.021 0.000 1.147 146 Y CB -0.401 38.054 38.460 -0.008 0.000 0.987 146 Y HN 0.475 nan 8.280 nan 0.000 0.509 147 S N -0.314 115.457 115.700 0.119 0.000 2.353 147 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 147 S C 2.171 176.782 174.600 0.018 0.000 1.035 147 S CA 1.572 59.804 58.200 0.054 0.000 1.025 147 S CB -0.216 62.994 63.200 0.017 0.000 0.902 147 S HN 0.287 nan 8.310 nan 0.000 0.440 148 R N 0.918 121.414 120.500 -0.008 0.000 2.105 148 R HA 0.052 4.392 4.340 -0.000 0.000 0.239 148 R C 1.893 178.180 176.300 -0.022 0.000 1.135 148 R CA 1.439 57.526 56.100 -0.020 0.000 0.967 148 R CB -0.484 29.794 30.300 -0.036 0.000 0.861 148 R HN 0.398 nan 8.270 nan 0.000 0.442 149 A N 0.318 123.117 122.820 -0.034 0.000 2.302 149 A HA 0.091 4.411 4.320 -0.000 0.000 0.219 149 A C -0.357 177.223 177.584 -0.007 0.000 1.243 149 A CA -0.050 51.963 52.037 -0.040 0.000 0.856 149 A CB -0.150 18.796 19.000 -0.091 0.000 0.893 149 A HN 0.251 nan 8.150 nan 0.000 0.491 150 K N -0.985 119.423 120.400 0.013 0.000 3.077 150 K HA -0.213 4.107 4.320 -0.000 0.000 0.264 150 K C -0.310 176.321 176.600 0.052 0.000 1.008 150 K CA 1.052 57.356 56.287 0.028 0.000 0.740 150 K CB -1.676 30.833 32.500 0.016 0.000 1.273 150 K HN 0.673 nan 8.250 nan 0.000 0.477 151 Q N -0.010 119.845 119.800 0.092 0.000 2.423 151 Q HA 0.436 4.776 4.340 -0.000 0.000 0.278 151 Q C -0.789 175.349 176.000 0.229 0.000 1.097 151 Q CA -0.496 55.402 55.803 0.158 0.000 0.809 151 Q CB 1.881 30.730 28.738 0.185 0.000 1.391 151 Q HN 0.261 nan 8.270 nan 0.000 0.428 152 T N -0.302 114.360 114.554 0.181 0.000 2.895 152 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 152 T C -0.491 174.162 174.700 -0.079 0.000 1.014 152 T CA -0.881 61.264 62.100 0.076 0.000 1.037 152 T CB 0.856 69.743 68.868 0.030 0.000 1.006 152 T HN 0.546 nan 8.240 nan 0.000 0.468 153 L N 3.666 124.654 121.223 -0.392 0.000 2.513 153 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 153 L C -2.289 174.444 176.870 -0.227 0.000 1.187 153 L CA -1.269 53.145 54.840 -0.710 0.000 0.895 153 L CB -0.400 41.314 42.059 -0.576 0.000 1.147 153 L HN 0.456 nan 8.230 nan 0.000 0.483 154 P HA -0.059 nan 4.420 nan 0.000 0.264 154 P C 0.986 178.259 177.300 -0.045 0.000 1.183 154 P CA -0.086 63.014 63.100 -0.000 0.000 0.763 154 P CB 0.500 32.248 31.700 0.079 0.000 0.807 155 V N 3.650 123.530 119.914 -0.058 0.000 2.453 155 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 155 V C 2.109 178.116 176.094 -0.145 0.000 1.068 155 V CA 1.679 63.950 62.300 -0.049 0.000 1.070 155 V CB -1.005 30.808 31.823 -0.016 0.000 0.664 155 V HN 0.579 nan 8.190 nan 0.000 0.461 156 I N -0.510 119.910 120.570 -0.250 0.000 2.208 156 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 156 I C 2.151 177.997 176.117 -0.451 0.000 1.097 156 I CA 1.812 62.883 61.300 -0.383 0.000 1.363 156 I CB -0.447 37.269 38.000 -0.473 0.000 1.051 156 I HN 0.333 nan 8.210 nan 0.000 0.413 157 Y N -0.502 119.603 120.300 -0.325 0.000 2.314 157 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 157 Y C 2.533 178.057 175.900 -0.627 0.000 1.129 157 Y CA 1.255 58.969 58.100 -0.642 0.000 1.201 157 Y CB -1.003 37.064 38.460 -0.654 0.000 0.999 157 Y HN -0.013 nan 8.280 nan 0.000 0.541 158 V N 0.141 119.991 119.914 -0.107 0.000 2.343 158 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 158 V C 2.132 178.351 176.094 0.209 0.000 1.051 158 V CA 1.861 64.210 62.300 0.081 0.000 1.036 158 V CB -0.495 31.421 31.823 0.154 0.000 0.654 158 V HN 0.343 nan 8.190 nan 0.000 0.451 159 K N -0.199 120.239 120.400 0.063 0.000 2.001 159 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 159 K C 2.160 178.903 176.600 0.238 0.000 1.048 159 K CA 1.308 57.667 56.287 0.119 0.000 0.932 159 K CB -0.341 31.991 32.500 -0.279 0.000 0.715 159 K HN 0.301 nan 8.250 nan 0.000 0.437 160 L N 0.096 121.313 121.223 -0.010 0.000 2.012 160 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 160 L C 2.473 179.470 176.870 0.213 0.000 1.073 160 L CA 1.306 56.152 54.840 0.009 0.000 0.748 160 L CB -0.512 41.481 42.059 -0.110 0.000 0.891 160 L HN 0.184 nan 8.230 nan 0.000 0.431 161 Y N -1.282 119.101 120.300 0.138 0.000 2.163 161 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 161 Y C 2.608 178.547 175.900 0.064 0.000 1.136 161 Y CA 0.696 58.846 58.100 0.083 0.000 1.147 161 Y CB -0.769 37.727 38.460 0.061 0.000 0.987 161 Y HN 0.108 nan 8.280 nan 0.000 0.509 162 M N -1.348 118.453 119.600 0.335 0.000 2.117 162 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 162 M C 2.199 178.591 176.300 0.154 0.000 1.065 162 M CA 1.379 56.826 55.300 0.245 0.000 1.114 162 M CB -1.672 31.258 32.600 0.550 0.000 1.361 162 M HN 0.384 nan 8.290 nan 0.000 0.408 163 Y N 1.600 121.850 120.300 -0.084 0.000 2.128 163 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 163 Y C 2.380 178.185 175.900 -0.160 0.000 1.154 163 Y CA 2.021 59.799 58.100 -0.536 0.000 1.149 163 Y CB -0.310 37.740 38.460 -0.683 0.000 0.976 163 Y HN 0.341 nan 8.280 nan 0.000 0.505 164 Q N -0.570 119.270 119.800 0.067 0.000 2.119 164 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 164 Q C 2.160 178.111 176.000 -0.082 0.000 0.972 164 Q CA 1.440 57.249 55.803 0.009 0.000 0.847 164 Q CB -0.322 28.472 28.738 0.093 0.000 0.903 164 Q HN 0.507 nan 8.270 nan 0.000 0.433 165 L N -0.079 121.063 121.223 -0.136 0.000 2.017 165 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 165 L C 1.794 178.504 176.870 -0.267 0.000 1.073 165 L CA 1.789 56.477 54.840 -0.253 0.000 0.745 165 L CB -0.611 41.211 42.059 -0.394 0.000 0.894 165 L HN 0.057 nan 8.230 nan 0.000 0.432 166 F N 0.087 119.947 119.950 -0.150 0.000 2.216 166 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 166 F C 2.699 178.374 175.800 -0.207 0.000 1.085 166 F CA 1.252 59.149 58.000 -0.171 0.000 1.326 166 F CB -0.674 38.227 39.000 -0.166 0.000 1.027 166 F HN 0.072 nan 8.300 nan 0.000 0.497 167 R N 0.077 120.519 120.500 -0.097 0.000 2.066 167 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 167 R C 2.575 178.783 176.300 -0.153 0.000 1.131 167 R CA 1.693 57.743 56.100 -0.083 0.000 0.955 167 R CB -0.639 29.592 30.300 -0.114 0.000 0.851 167 R HN 0.383 nan 8.270 nan 0.000 0.432 168 S N 0.896 116.485 115.700 -0.185 0.000 2.383 168 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 168 S C 2.074 176.599 174.600 -0.125 0.000 1.030 168 S CA 1.033 59.082 58.200 -0.252 0.000 1.002 168 S CB -0.496 62.651 63.200 -0.090 0.000 0.829 168 S HN 0.237 nan 8.310 nan 0.000 0.467 169 L N 1.307 122.441 121.223 -0.147 0.000 2.056 169 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 169 L C 3.252 179.902 176.870 -0.367 0.000 1.078 169 L CA 1.053 55.706 54.840 -0.311 0.000 0.749 169 L CB -0.936 40.933 42.059 -0.318 0.000 0.901 169 L HN 0.471 nan 8.230 nan 0.000 0.433 170 A N -0.442 122.301 122.820 -0.128 0.000 1.908 170 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 170 A C 2.199 179.787 177.584 0.007 0.000 1.181 170 A CA 1.723 53.747 52.037 -0.022 0.000 0.627 170 A CB -0.910 18.129 19.000 0.066 0.000 0.818 170 A HN 0.454 nan 8.150 nan 0.000 0.445 171 Y N 1.418 121.638 120.300 -0.132 0.000 2.070 171 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 171 Y C 2.212 178.132 175.900 0.035 0.000 1.148 171 Y CA 2.168 60.205 58.100 -0.105 0.000 1.125 171 Y CB -0.440 37.822 38.460 -0.331 0.000 0.975 171 Y HN 0.433 nan 8.280 nan 0.000 0.492 172 I N -2.155 118.459 120.570 0.072 0.000 2.226 172 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 172 I C 2.082 178.337 176.117 0.230 0.000 1.100 172 I CA 2.144 63.554 61.300 0.184 0.000 1.374 172 I CB -1.115 37.087 38.000 0.337 0.000 1.057 172 I HN 0.266 nan 8.210 nan 0.000 0.413 173 H N 1.452 120.558 119.070 0.060 0.000 2.457 173 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 173 H C 2.620 177.920 175.328 -0.046 0.000 1.092 173 H CA 1.220 57.291 56.048 0.039 0.000 1.309 173 H CB 0.005 29.800 29.762 0.054 0.000 1.382 173 H HN 0.601 nan 8.280 nan 0.000 0.535 174 S N 0.494 116.160 115.700 -0.056 0.000 2.474 174 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 174 S C 1.238 175.599 174.600 -0.398 0.000 0.997 174 S CA 0.828 58.869 58.200 -0.266 0.000 0.949 174 S CB -0.338 62.617 63.200 -0.410 0.000 0.766 174 S HN 0.242 nan 8.310 nan 0.000 0.517 175 F N 1.560 121.454 119.950 -0.092 0.000 2.664 175 F HA 0.464 4.991 4.527 -0.000 0.000 0.303 175 F C 1.879 177.659 175.800 -0.032 0.000 1.092 175 F CA -0.357 57.594 58.000 -0.083 0.000 1.305 175 F CB 0.079 39.003 39.000 -0.128 0.000 1.054 175 F HN 0.347 nan 8.300 nan 0.000 0.565 176 G N 1.124 109.998 108.800 0.123 0.000 2.148 176 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 176 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 176 G C 0.257 175.214 174.900 0.094 0.000 0.981 176 G CA -0.048 45.099 45.100 0.078 0.000 0.670 176 G HN 0.317 nan 8.290 nan 0.000 0.528 177 I N 0.665 121.337 120.570 0.170 0.000 2.342 177 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 177 I C 0.827 177.094 176.117 0.251 0.000 1.010 177 I CA -0.728 60.681 61.300 0.183 0.000 1.308 177 I CB 1.353 39.471 38.000 0.198 0.000 1.400 177 I HN 0.207 nan 8.210 nan 0.000 0.488 178 C N 6.737 126.145 119.300 0.179 0.000 2.329 178 C HA 0.264 4.724 4.460 -0.000 0.000 0.329 178 C C 1.788 176.915 174.990 0.229 0.000 1.275 178 C CA -0.409 58.734 59.018 0.208 0.000 1.726 178 C CB 0.351 28.164 27.740 0.121 0.000 2.291 178 C HN 0.880 nan 8.230 nan 0.000 0.514 179 H N 3.922 123.091 119.070 0.165 0.000 2.357 179 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 179 H C 1.443 176.763 175.328 -0.013 0.000 1.082 179 H CA 2.315 58.373 56.048 0.017 0.000 1.342 179 H CB 0.136 29.842 29.762 -0.094 0.000 1.389 179 H HN 0.904 nan 8.280 nan 0.000 0.511 180 R N -0.748 119.872 120.500 0.201 0.000 3.785 180 R HA -0.178 4.162 4.340 -0.000 0.000 0.476 180 R C -0.455 175.912 176.300 0.112 0.000 0.905 180 R CA 1.241 57.401 56.100 0.101 0.000 1.412 180 R CB -1.643 28.676 30.300 0.032 0.000 2.077 180 R HN 0.341 nan 8.270 nan 0.000 0.504 181 D N 0.336 120.910 120.400 0.289 0.000 3.100 181 D HA 0.206 4.846 4.640 -0.000 0.000 0.350 181 D C -0.487 175.869 176.300 0.095 0.000 1.310 181 D CA -0.288 53.818 54.000 0.178 0.000 0.741 181 D CB 0.310 41.162 40.800 0.087 0.000 1.248 181 D HN 0.044 nan 8.370 nan 0.000 0.527 182 I N 2.483 123.026 120.570 -0.045 0.000 2.517 182 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 182 I C 0.608 176.551 176.117 -0.290 0.000 1.106 182 I CA 0.438 61.569 61.300 -0.281 0.000 1.402 182 I CB -0.054 37.815 38.000 -0.219 0.000 1.399 182 I HN 0.252 nan 8.210 nan 0.000 0.535 183 K N 6.070 126.227 120.400 -0.406 0.000 2.625 183 K HA 0.449 4.768 4.320 -0.000 0.000 0.284 183 K C -2.911 173.436 176.600 -0.421 0.000 0.984 183 K CA -1.273 54.608 56.287 -0.677 0.000 0.865 183 K CB 1.247 33.377 32.500 -0.617 0.000 1.468 183 K HN -0.099 nan 8.250 nan 0.000 0.407 184 P HA -0.211 nan 4.420 nan 0.000 0.217 184 P C 0.731 177.995 177.300 -0.059 0.000 1.148 184 P CA 1.418 64.457 63.100 -0.101 0.000 0.834 184 P CB 0.149 31.910 31.700 0.101 0.000 0.783 185 Q N -1.605 118.125 119.800 -0.118 0.000 2.437 185 Q HA -0.052 4.288 4.340 -0.000 0.000 0.210 185 Q C 0.788 176.703 176.000 -0.142 0.000 0.972 185 Q CA 0.674 56.378 55.803 -0.166 0.000 0.903 185 Q CB -0.346 28.211 28.738 -0.302 0.000 0.967 185 Q HN 0.285 nan 8.270 nan 0.000 0.486 186 N N -0.273 118.331 118.700 -0.160 0.000 2.214 186 N HA 0.159 4.899 4.740 -0.000 0.000 0.214 186 N C -0.868 174.541 175.510 -0.169 0.000 1.132 186 N CA 0.237 53.199 53.050 -0.148 0.000 0.856 186 N CB 0.769 39.166 38.487 -0.150 0.000 1.020 186 N HN 0.116 nan 8.380 nan 0.000 0.509 187 L N 1.496 122.619 121.223 -0.166 0.000 2.318 187 L HA 0.460 4.800 4.340 -0.000 0.000 0.277 187 L C -0.341 176.428 176.870 -0.170 0.000 1.008 187 L CA -0.481 54.252 54.840 -0.178 0.000 0.846 187 L CB 1.396 43.335 42.059 -0.201 0.000 1.220 187 L HN -0.220 nan 8.230 nan 0.000 0.423 188 L N 4.314 125.444 121.223 -0.155 0.000 2.399 188 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 188 L C -0.363 176.381 176.870 -0.210 0.000 1.114 188 L CA -0.470 54.270 54.840 -0.166 0.000 0.804 188 L CB 1.317 43.290 42.059 -0.143 0.000 1.146 188 L HN 0.459 nan 8.230 nan 0.000 0.451 189 L N 1.670 122.760 121.223 -0.222 0.000 2.455 189 L HA 0.396 4.736 4.340 -0.000 0.000 0.264 189 L C -1.032 175.742 176.870 -0.158 0.000 0.968 189 L CA -0.565 54.127 54.840 -0.247 0.000 0.827 189 L CB 2.582 44.423 42.059 -0.364 0.000 1.317 189 L HN 0.538 nan 8.230 nan 0.000 0.407 190 D N 4.315 124.657 120.400 -0.097 0.000 2.412 190 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 190 D C -1.774 174.526 176.300 -0.000 0.000 1.093 190 D CA -1.783 52.186 54.000 -0.052 0.000 0.850 190 D CB 2.227 43.008 40.800 -0.030 0.000 1.046 190 D HN 0.186 nan 8.370 nan 0.000 0.507 191 P HA -0.153 nan 4.420 nan 0.000 0.216 191 P C 0.633 177.966 177.300 0.054 0.000 1.153 191 P CA 1.075 64.186 63.100 0.018 0.000 0.858 191 P CB 0.582 32.283 31.700 0.002 0.000 0.789 192 D N -0.965 119.463 120.400 0.047 0.000 2.137 192 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 192 D C 1.909 178.250 176.300 0.069 0.000 0.970 192 D CA 1.940 55.974 54.000 0.057 0.000 0.837 192 D CB -0.870 39.954 40.800 0.041 0.000 0.981 192 D HN 0.309 nan 8.370 nan 0.000 0.475 193 T N -2.494 112.096 114.554 0.060 0.000 3.081 193 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 193 T C 1.313 176.068 174.700 0.091 0.000 1.100 193 T CA 0.641 62.775 62.100 0.056 0.000 1.038 193 T CB 0.328 69.212 68.868 0.026 0.000 0.962 193 T HN 0.166 nan 8.240 nan 0.000 0.516 194 A N 0.143 123.053 122.820 0.151 0.000 2.847 194 A HA -0.099 4.220 4.320 -0.000 0.000 0.263 194 A C 0.413 178.136 177.584 0.231 0.000 1.391 194 A CA 0.675 52.877 52.037 0.275 0.000 0.866 194 A CB -2.651 16.519 19.000 0.283 0.000 1.057 194 A HN 0.606 nan 8.150 nan 0.000 0.673 195 V N 0.134 120.111 119.914 0.106 0.000 2.530 195 V HA 0.517 4.636 4.120 -0.000 0.000 0.282 195 V C 0.535 176.629 176.094 0.001 0.000 1.048 195 V CA 0.513 62.840 62.300 0.045 0.000 0.997 195 V CB 1.532 33.351 31.823 -0.006 0.000 0.987 195 V HN 0.653 nan 8.190 nan 0.000 0.477 196 L N 5.888 127.108 121.223 -0.005 0.000 2.329 196 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 196 L C -0.409 176.424 176.870 -0.062 0.000 1.014 196 L CA -0.395 54.392 54.840 -0.087 0.000 0.814 196 L CB 1.382 43.389 42.059 -0.086 0.000 1.257 196 L HN 0.570 nan 8.230 nan 0.000 0.424 197 K N 4.711 125.062 120.400 -0.082 0.000 2.471 197 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 197 K C -1.367 175.210 176.600 -0.038 0.000 0.938 197 K CA -0.814 55.450 56.287 -0.038 0.000 0.796 197 K CB 2.237 34.719 32.500 -0.031 0.000 1.161 197 K HN 0.392 nan 8.250 nan 0.000 0.425 198 L N 4.108 125.337 121.223 0.010 0.000 2.416 198 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 198 L C -0.268 176.682 176.870 0.133 0.000 1.161 198 L CA 0.202 55.043 54.840 0.002 0.000 0.845 198 L CB 0.135 42.225 42.059 0.053 0.000 1.119 198 L HN 0.929 nan 8.230 nan 0.000 0.464 199 C N 1.856 121.186 119.300 0.050 0.000 3.307 199 C HA 0.714 5.174 4.460 -0.000 0.000 0.350 199 C C -0.094 174.927 174.990 0.050 0.000 1.549 199 C CA -0.626 58.480 59.018 0.147 0.000 1.396 199 C CB 1.190 28.971 27.740 0.068 0.000 1.970 199 C HN 0.943 nan 8.230 nan 0.000 0.441 200 D N -0.444 120.014 120.400 0.096 0.000 3.357 200 D HA -0.175 4.464 4.640 -0.000 0.000 0.238 200 D C -0.494 175.658 176.300 -0.246 0.000 1.126 200 D CA 0.458 54.458 54.000 -0.001 0.000 0.984 200 D CB -1.240 39.546 40.800 -0.024 0.000 0.925 200 D HN 0.600 nan 8.370 nan 0.000 0.414 201 F N 0.106 120.005 119.950 -0.085 0.000 2.663 201 F HA 0.336 4.863 4.527 -0.000 0.000 0.299 201 F C 2.310 178.012 175.800 -0.163 0.000 1.143 201 F CA 0.206 58.090 58.000 -0.193 0.000 1.387 201 F CB 0.510 39.454 39.000 -0.092 0.000 1.019 201 F HN 0.374 nan 8.300 nan 0.000 0.523 202 G N -0.703 108.066 108.800 -0.052 0.000 2.509 202 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 202 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 202 G C 1.558 176.429 174.900 -0.048 0.000 1.124 202 G CA 0.937 46.025 45.100 -0.020 0.000 0.776 202 G HN 0.349 nan 8.290 nan 0.000 0.547 203 S N -0.149 115.471 115.700 -0.133 0.000 2.512 203 S HA 0.522 4.992 4.470 -0.000 0.000 0.216 203 S C 1.268 175.808 174.600 -0.101 0.000 1.006 203 S CA 0.033 58.173 58.200 -0.100 0.000 0.915 203 S CB 0.555 63.695 63.200 -0.100 0.000 0.824 203 S HN 0.592 nan 8.310 nan 0.000 0.497 204 A N 2.200 124.932 122.820 -0.147 0.000 2.520 204 A HA 0.492 4.812 4.320 -0.000 0.000 0.235 204 A C 0.233 177.828 177.584 0.019 0.000 1.065 204 A CA 0.419 52.427 52.037 -0.049 0.000 0.764 204 A CB 0.133 19.181 19.000 0.080 0.000 1.002 204 A HN 0.346 nan 8.150 nan 0.000 0.502 205 K N 0.746 121.175 120.400 0.048 0.000 2.578 205 K HA 0.269 4.589 4.320 -0.000 0.000 0.269 205 K C -0.931 175.693 176.600 0.040 0.000 0.941 205 K CA -0.495 55.810 56.287 0.029 0.000 0.847 205 K CB 1.371 33.875 32.500 0.008 0.000 1.397 205 K HN 0.837 nan 8.250 nan 0.000 0.422 206 Q N 4.059 123.871 119.800 0.019 0.000 2.293 206 Q HA 0.239 4.579 4.340 -0.000 0.000 0.263 206 Q C -1.081 174.914 176.000 -0.008 0.000 1.002 206 Q CA -0.254 55.560 55.803 0.019 0.000 0.910 206 Q CB 0.576 29.322 28.738 0.013 0.000 1.185 206 Q HN 0.467 nan 8.270 nan 0.000 0.401 207 L N 4.877 126.092 121.223 -0.013 0.000 2.272 207 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 207 L C -0.784 176.053 176.870 -0.055 0.000 1.032 207 L CA -0.880 53.927 54.840 -0.056 0.000 0.810 207 L CB 1.448 43.468 42.059 -0.064 0.000 1.205 207 L HN 0.417 nan 8.230 nan 0.000 0.422 208 V N 2.446 122.320 119.914 -0.066 0.000 2.417 208 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 208 V C 0.758 176.814 176.094 -0.064 0.000 1.024 208 V CA -0.758 61.511 62.300 -0.051 0.000 0.861 208 V CB 1.409 33.208 31.823 -0.039 0.000 0.985 208 V HN 0.896 nan 8.190 nan 0.000 0.436 209 R N 2.566 123.036 120.500 -0.050 0.000 2.537 209 R HA 0.435 4.774 4.340 -0.000 0.000 0.281 209 R C 1.523 177.795 176.300 -0.047 0.000 0.988 209 R CA 0.820 56.890 56.100 -0.049 0.000 1.077 209 R CB -1.071 29.210 30.300 -0.033 0.000 0.932 209 R HN 2.243 nan 8.270 nan 0.000 0.409 210 G N 0.639 109.406 108.800 -0.054 0.000 2.225 210 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.254 210 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.254 210 G C 0.130 174.997 174.900 -0.056 0.000 0.988 210 G CA 0.392 45.464 45.100 -0.047 0.000 0.625 210 G HN 0.803 nan 8.290 nan 0.000 0.527 211 E N 2.066 122.222 120.200 -0.072 0.000 2.227 211 E HA 0.449 4.799 4.350 -0.000 0.000 0.282 211 E C -2.204 174.327 176.600 -0.114 0.000 1.015 211 E CA -1.692 54.661 56.400 -0.078 0.000 0.823 211 E CB 1.754 31.409 29.700 -0.075 0.000 1.081 211 E HN 0.256 nan 8.360 nan 0.000 0.396 212 P HA 0.206 nan 4.420 nan 0.000 0.281 212 P C -0.901 176.306 177.300 -0.154 0.000 1.249 212 P CA -0.544 62.481 63.100 -0.125 0.000 0.810 212 P CB 1.087 32.746 31.700 -0.068 0.000 1.008 213 N N -0.265 118.298 118.700 -0.229 0.000 2.265 213 N HA 0.265 5.005 4.740 -0.000 0.000 0.300 213 N C -0.606 174.865 175.510 -0.065 0.000 1.148 213 N CA -0.632 52.302 53.050 -0.194 0.000 0.772 213 N CB 2.533 40.827 38.487 -0.322 0.000 1.434 213 N HN 0.245 nan 8.380 nan 0.000 0.481 214 V N -0.426 119.430 119.914 -0.097 0.000 2.673 214 V HA 0.063 4.182 4.120 -0.000 0.000 0.303 214 V C 1.202 177.233 176.094 -0.106 0.000 1.046 214 V CA 0.265 62.414 62.300 -0.252 0.000 1.126 214 V CB 1.201 32.523 31.823 -0.835 0.000 0.934 214 V HN 0.785 nan 8.190 nan 0.000 0.487 215 S N 3.047 118.707 115.700 -0.066 0.000 2.548 215 S HA 0.113 4.583 4.470 -0.000 0.000 0.215 215 S C 1.083 175.667 174.600 -0.027 0.000 0.976 215 S CA 0.449 58.661 58.200 0.020 0.000 0.908 215 S CB -0.462 62.802 63.200 0.106 0.000 0.781 215 S HN 1.104 nan 8.310 nan 0.000 0.519 216 Y N 0.957 121.273 120.300 0.028 0.000 2.470 216 Y HA 0.484 5.034 4.550 -0.000 0.000 0.284 216 Y C 0.148 176.042 175.900 -0.009 0.000 1.188 216 Y CA -1.812 56.290 58.100 0.002 0.000 1.269 216 Y CB -1.292 37.174 38.460 0.010 0.000 1.094 216 Y HN 0.166 nan 8.280 nan 0.000 0.518 217 I N -1.932 118.593 120.570 -0.075 0.000 3.110 217 I HA 0.543 4.713 4.170 -0.000 0.000 0.314 217 I C 0.532 176.634 176.117 -0.025 0.000 1.020 217 I CA -1.723 59.556 61.300 -0.036 0.000 1.169 217 I CB 0.358 38.307 38.000 -0.086 0.000 1.437 217 I HN 0.168 nan 8.210 nan 0.000 0.595 218 C N 1.273 120.574 119.300 0.002 0.000 0.168 218 C HA -0.067 4.393 4.460 -0.000 0.000 0.017 218 C C 0.356 175.381 174.990 0.059 0.000 0.171 218 C CA 0.065 59.102 59.018 0.032 0.000 0.499 218 C CB -2.006 25.740 27.740 0.011 0.000 3.212 218 C HN 1.074 nan 8.230 nan 0.000 1.118 219 S N 4.494 120.257 115.700 0.105 0.000 2.616 219 S HA 0.549 5.019 4.470 -0.000 0.000 0.277 219 S C 0.095 174.776 174.600 0.135 0.000 1.234 219 S CA -0.523 57.738 58.200 0.102 0.000 1.028 219 S CB 1.261 64.513 63.200 0.088 0.000 0.988 219 S HN 0.912 nan 8.310 nan 0.000 0.522 220 R N 1.093 121.591 120.500 -0.002 0.000 2.478 220 R HA -0.149 4.190 4.340 -0.000 0.000 0.281 220 R C -0.466 175.736 176.300 -0.163 0.000 0.939 220 R CA 0.930 56.955 56.100 -0.126 0.000 1.120 220 R CB -0.253 29.864 30.300 -0.304 0.000 0.885 220 R HN 0.789 nan 8.270 nan 0.000 0.415 221 Y N 1.392 121.632 120.300 -0.099 0.000 4.936 221 Y HA -0.312 4.238 4.550 -0.000 0.000 0.260 221 Y C -0.182 175.338 175.900 -0.633 0.000 0.928 221 Y CA 1.207 59.088 58.100 -0.364 0.000 1.869 221 Y CB -2.398 35.639 38.460 -0.705 0.000 1.344 221 Y HN 0.784 nan 8.280 nan 0.000 0.521 222 Y N -1.317 119.189 120.300 0.342 0.000 2.425 222 Y HA 0.309 4.859 4.550 -0.000 0.000 0.261 222 Y C 1.089 177.217 175.900 0.379 0.000 1.084 222 Y CA -0.984 57.309 58.100 0.322 0.000 1.248 222 Y CB 0.250 38.829 38.460 0.198 0.000 1.270 222 Y HN -0.198 nan 8.280 nan 0.000 0.524 223 R N 2.095 122.782 120.500 0.312 0.000 2.484 223 R HA 0.384 4.724 4.340 -0.000 0.000 0.293 223 R C 0.328 176.570 176.300 -0.096 0.000 1.023 223 R CA 0.187 56.364 56.100 0.128 0.000 1.037 223 R CB 0.394 30.705 30.300 0.019 0.000 0.951 223 R HN 0.152 nan 8.270 nan 0.000 0.418 224 A N 6.049 128.683 122.820 -0.310 0.000 2.498 224 A HA 0.138 4.458 4.320 -0.000 0.000 0.239 224 A C -1.040 176.100 177.584 -0.740 0.000 1.068 224 A CA -1.190 50.278 52.037 -0.949 0.000 0.766 224 A CB 0.078 18.815 19.000 -0.439 0.000 1.003 224 A HN 0.544 nan 8.150 nan 0.000 0.497 225 P HA -0.227 nan 4.420 nan 0.000 0.218 225 P C 1.079 178.295 177.300 -0.141 0.000 1.148 225 P CA 1.622 64.432 63.100 -0.483 0.000 0.822 225 P CB 0.043 31.539 31.700 -0.340 0.000 0.784 226 E N 0.743 120.889 120.200 -0.090 0.000 2.153 226 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 226 E C 2.147 178.760 176.600 0.022 0.000 0.988 226 E CA 0.941 57.379 56.400 0.063 0.000 0.811 226 E CB -1.247 28.482 29.700 0.049 0.000 0.746 226 E HN 0.293 nan 8.360 nan 0.000 0.466 227 L N 0.559 121.707 121.223 -0.124 0.000 2.027 227 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 227 L C 2.850 179.666 176.870 -0.090 0.000 1.074 227 L CA 0.962 55.714 54.840 -0.147 0.000 0.745 227 L CB -0.434 41.479 42.059 -0.244 0.000 0.898 227 L HN 0.050 nan 8.230 nan 0.000 0.433 228 I N -0.753 119.720 120.570 -0.161 0.000 2.208 228 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 228 I C 2.105 178.119 176.117 -0.171 0.000 1.097 228 I CA 1.513 62.688 61.300 -0.209 0.000 1.363 228 I CB -0.346 37.439 38.000 -0.358 0.000 1.051 228 I HN 0.105 nan 8.210 nan 0.000 0.413 229 F N 1.128 121.031 119.950 -0.079 0.000 2.771 229 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 229 F C 1.884 177.670 175.800 -0.023 0.000 1.177 229 F CA 0.890 58.853 58.000 -0.062 0.000 1.450 229 F CB -0.675 38.267 39.000 -0.096 0.000 1.114 229 F HN 0.248 nan 8.300 nan 0.000 0.587 230 G N -0.032 108.858 108.800 0.150 0.000 2.136 230 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.242 230 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.242 230 G C 0.426 175.407 174.900 0.136 0.000 0.989 230 G CA -0.135 45.043 45.100 0.130 0.000 0.682 230 G HN 0.649 nan 8.290 nan 0.000 0.522 231 A N -0.030 122.880 122.820 0.149 0.000 2.498 231 A HA 0.658 4.977 4.320 -0.000 0.000 0.239 231 A C 1.488 179.208 177.584 0.227 0.000 1.068 231 A CA 1.536 53.668 52.037 0.157 0.000 0.766 231 A CB 0.322 19.421 19.000 0.164 0.000 1.003 231 A HN 1.600 nan 8.150 nan 0.000 0.497 232 T N -2.052 112.576 114.554 0.123 0.000 3.040 232 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 232 T C 0.186 174.781 174.700 -0.174 0.000 1.005 232 T CA 0.537 62.653 62.100 0.026 0.000 0.906 232 T CB 0.012 68.882 68.868 0.003 0.000 1.082 232 T HN 0.673 nan 8.240 nan 0.000 0.531 233 D N 0.990 121.333 120.400 -0.096 0.000 2.463 233 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 233 D C 0.375 176.588 176.300 -0.145 0.000 1.174 233 D CA -0.814 53.097 54.000 -0.149 0.000 0.829 233 D CB -0.994 39.772 40.800 -0.057 0.000 0.993 233 D HN 0.623 nan 8.370 nan 0.000 0.497 234 Y N 0.708 120.999 120.300 -0.014 0.000 2.385 234 Y HA 0.423 4.972 4.550 -0.000 0.000 0.346 234 Y C 0.990 176.880 175.900 -0.017 0.000 1.270 234 Y CA -0.847 57.246 58.100 -0.011 0.000 1.472 234 Y CB 0.004 38.457 38.460 -0.011 0.000 1.354 234 Y HN -0.047 nan 8.280 nan 0.000 0.611 235 T N -2.531 112.139 114.554 0.193 0.000 2.844 235 T HA 0.320 4.670 4.350 -0.000 0.000 0.274 235 T C 0.828 175.605 174.700 0.129 0.000 0.991 235 T CA -0.377 61.775 62.100 0.086 0.000 0.983 235 T CB 0.914 69.806 68.868 0.039 0.000 1.310 235 T HN 0.622 nan 8.240 nan 0.000 0.596 236 S N 0.703 116.383 115.700 -0.034 0.000 2.474 236 S HA -0.051 4.418 4.470 -0.000 0.000 0.235 236 S C 2.166 176.741 174.600 -0.042 0.000 0.997 236 S CA 1.045 59.122 58.200 -0.205 0.000 0.949 236 S CB -0.767 61.973 63.200 -0.767 0.000 0.766 236 S HN 0.871 nan 8.310 nan 0.000 0.517 237 S N 2.264 118.002 115.700 0.063 0.000 2.500 237 S HA -0.103 4.367 4.470 -0.000 0.000 0.239 237 S C 1.769 176.502 174.600 0.221 0.000 0.989 237 S CA 0.870 59.172 58.200 0.170 0.000 0.951 237 S CB -1.035 62.259 63.200 0.157 0.000 0.759 237 S HN 0.768 nan 8.310 nan 0.000 0.523 238 I N -0.352 120.323 120.570 0.175 0.000 2.361 238 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 238 I C 1.603 177.863 176.117 0.238 0.000 1.133 238 I CA 1.715 63.106 61.300 0.152 0.000 1.413 238 I CB -0.539 37.450 38.000 -0.017 0.000 1.073 238 I HN -0.019 nan 8.210 nan 0.000 0.424 239 D N 1.384 121.936 120.400 0.252 0.000 2.178 239 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 239 D C 2.478 178.945 176.300 0.279 0.000 0.974 239 D CA 1.238 55.398 54.000 0.267 0.000 0.841 239 D CB -0.153 40.871 40.800 0.374 0.000 0.953 239 D HN 0.329 nan 8.370 nan 0.000 0.478 240 V N 0.713 120.833 119.914 0.344 0.000 2.453 240 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 240 V C 2.119 178.407 176.094 0.324 0.000 1.048 240 V CA 1.044 63.559 62.300 0.358 0.000 1.049 240 V CB -0.366 31.657 31.823 0.332 0.000 0.672 240 V HN 0.398 nan 8.190 nan 0.000 0.457 241 W N 1.131 122.535 121.300 0.173 0.000 2.355 241 W HA -0.200 4.460 4.660 -0.000 0.000 0.309 241 W C 2.472 179.101 176.519 0.183 0.000 1.206 241 W CA 2.026 59.471 57.345 0.166 0.000 1.284 241 W CB -0.558 28.985 29.460 0.138 0.000 1.145 241 W HN 0.321 nan 8.180 nan 0.000 0.502 242 S N 1.180 117.140 115.700 0.434 0.000 2.374 242 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 242 S C 2.133 176.816 174.600 0.139 0.000 1.037 242 S CA 2.021 60.416 58.200 0.325 0.000 1.024 242 S CB -0.897 62.453 63.200 0.251 0.000 0.861 242 S HN 0.381 nan 8.310 nan 0.000 0.456 243 A N 1.374 124.231 122.820 0.062 0.000 1.933 243 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 243 A C 2.339 179.905 177.584 -0.030 0.000 1.175 243 A CA 1.668 53.655 52.037 -0.084 0.000 0.628 243 A CB -1.334 17.521 19.000 -0.242 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 G N -1.059 107.745 108.800 0.008 0.000 2.422 244 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 244 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 244 G C 1.529 176.345 174.900 -0.140 0.000 1.140 244 G CA 1.257 46.303 45.100 -0.089 0.000 0.775 244 G HN 0.516 nan 8.290 nan 0.000 0.545 245 C N -0.101 119.129 119.300 -0.116 0.000 2.425 245 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 245 C C 3.052 178.098 174.990 0.093 0.000 1.280 245 C CA 0.661 59.660 59.018 -0.033 0.000 1.744 245 C CB -0.803 27.029 27.740 0.154 0.000 1.989 245 C HN 0.297 nan 8.230 nan 0.000 0.491 246 V N 0.895 120.887 119.914 0.129 0.000 2.307 246 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 246 V C 2.360 178.473 176.094 0.031 0.000 1.045 246 V CA 1.937 64.292 62.300 0.092 0.000 1.024 246 V CB -0.818 30.989 31.823 -0.025 0.000 0.651 246 V HN 0.510 nan 8.190 nan 0.000 0.449 247 L N 1.270 122.483 121.223 -0.016 0.000 1.989 247 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 247 L C 2.469 179.298 176.870 -0.068 0.000 1.071 247 L CA 2.585 57.396 54.840 -0.048 0.000 0.749 247 L CB -1.141 40.863 42.059 -0.092 0.000 0.890 247 L HN 0.213 nan 8.230 nan 0.000 0.431 248 A N -0.829 121.964 122.820 -0.045 0.000 1.908 248 A HA -0.299 4.020 4.320 -0.000 0.000 0.218 248 A C 2.345 179.992 177.584 0.104 0.000 1.181 248 A CA 1.951 54.047 52.037 0.097 0.000 0.627 248 A CB -0.841 18.197 19.000 0.063 0.000 0.818 248 A HN 0.679 nan 8.150 nan 0.000 0.445 249 E N -0.219 119.999 120.200 0.030 0.000 2.077 249 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 249 E C 1.904 178.530 176.600 0.043 0.000 0.989 249 E CA 1.043 57.463 56.400 0.033 0.000 0.800 249 E CB -0.204 29.544 29.700 0.079 0.000 0.746 249 E HN 0.639 nan 8.360 nan 0.000 0.452 250 L N 0.510 121.755 121.223 0.037 0.000 2.141 250 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 250 L C 2.450 179.323 176.870 0.005 0.000 1.094 250 L CA 0.646 55.500 54.840 0.023 0.000 0.763 250 L CB -0.256 41.825 42.059 0.037 0.000 0.908 250 L HN 0.268 nan 8.230 nan 0.000 0.437 251 L N -0.808 120.412 121.223 -0.004 0.000 2.072 251 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 251 L C 2.367 179.304 176.870 0.113 0.000 1.079 251 L CA 1.003 55.834 54.840 -0.015 0.000 0.752 251 L CB -0.263 41.667 42.059 -0.214 0.000 0.906 251 L HN 0.247 nan 8.230 nan 0.000 0.436 252 L N -0.805 120.516 121.223 0.164 0.000 2.209 252 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 252 L C 1.606 178.506 176.870 0.050 0.000 1.094 252 L CA 0.901 55.813 54.840 0.121 0.000 0.790 252 L CB -0.374 41.716 42.059 0.051 0.000 0.932 252 L HN 0.492 nan 8.230 nan 0.000 0.447 253 G N -0.079 108.743 108.800 0.037 0.000 2.157 253 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 253 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 253 G C 0.079 174.983 174.900 0.006 0.000 0.982 253 G CA 0.327 45.444 45.100 0.027 0.000 0.650 253 G HN 0.491 nan 8.290 nan 0.000 0.527 254 Q N -1.668 118.125 119.800 -0.013 0.000 2.756 254 Q HA 0.603 4.943 4.340 -0.000 0.000 0.295 254 Q C -3.423 172.520 176.000 -0.095 0.000 0.903 254 Q CA -2.039 53.737 55.803 -0.045 0.000 0.768 254 Q CB 1.252 29.952 28.738 -0.063 0.000 1.472 254 Q HN 0.088 nan 8.270 nan 0.000 0.416 255 P HA 0.118 nan 4.420 nan 0.000 0.268 255 P C 0.042 177.143 177.300 -0.332 0.000 1.205 255 P CA 0.001 62.928 63.100 -0.287 0.000 0.771 255 P CB 0.623 31.939 31.700 -0.639 0.000 0.858 256 I N 1.723 122.055 120.570 -0.396 0.000 2.406 256 I HA -0.047 4.123 4.170 -0.000 0.000 0.249 256 I C 0.039 175.812 176.117 -0.573 0.000 1.122 256 I CA 1.132 62.087 61.300 -0.576 0.000 1.431 256 I CB 0.198 37.694 38.000 -0.840 0.000 1.087 256 I HN 0.096 nan 8.210 nan 0.000 0.424 257 F N 2.783 122.628 119.950 -0.174 0.000 2.471 257 F HA 0.462 4.989 4.527 -0.000 0.000 0.318 257 F C -2.226 173.468 175.800 -0.178 0.000 1.308 257 F CA -3.356 54.574 58.000 -0.117 0.000 1.162 257 F CB -0.487 38.526 39.000 0.022 0.000 1.383 257 F HN -0.057 nan 8.300 nan 0.000 0.552 258 P HA 0.610 nan 4.420 nan 0.000 0.277 258 P C 0.022 177.363 177.300 0.068 0.000 1.271 258 P CA -0.190 62.759 63.100 -0.252 0.000 0.795 258 P CB 1.872 33.372 31.700 -0.333 0.000 1.101 259 G N -0.222 108.697 108.800 0.198 0.000 2.301 259 G HA2 0.052 4.011 3.960 -0.000 0.000 0.290 259 G HA3 0.052 4.011 3.960 -0.000 0.000 0.290 259 G C -0.583 174.411 174.900 0.157 0.000 1.669 259 G CA -0.504 44.681 45.100 0.142 0.000 0.945 259 G HN 0.345 nan 8.290 nan 0.000 0.710 260 D N -0.189 120.267 120.400 0.094 0.000 2.339 260 D HA 0.210 4.850 4.640 -0.000 0.000 0.217 260 D C 1.434 177.753 176.300 0.032 0.000 1.050 260 D CA 1.215 55.251 54.000 0.059 0.000 0.856 260 D CB 0.723 41.551 40.800 0.046 0.000 0.922 260 D HN 0.746 nan 8.370 nan 0.000 0.518 261 S N -2.151 113.569 115.700 0.034 0.000 2.627 261 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 261 S C 1.305 175.909 174.600 0.007 0.000 1.127 261 S CA -0.405 57.804 58.200 0.015 0.000 0.863 261 S CB 1.770 64.978 63.200 0.013 0.000 1.121 261 S HN -0.055 nan 8.310 nan 0.000 0.479 262 G N 0.632 109.423 108.800 -0.015 0.000 2.476 262 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 262 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 262 G C 1.379 176.247 174.900 -0.055 0.000 1.164 262 G CA 1.073 46.141 45.100 -0.055 0.000 0.768 262 G HN 1.026 nan 8.290 nan 0.000 0.560 263 V N 1.058 120.970 119.914 -0.002 0.000 2.332 263 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 263 V C 2.388 178.525 176.094 0.072 0.000 1.055 263 V CA 2.998 65.342 62.300 0.074 0.000 1.038 263 V CB -0.458 31.410 31.823 0.075 0.000 0.651 263 V HN 0.319 nan 8.190 nan 0.000 0.450 264 D N -0.636 119.789 120.400 0.042 0.000 2.144 264 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 264 D C 2.280 178.590 176.300 0.018 0.000 0.984 264 D CA 1.515 55.540 54.000 0.040 0.000 0.834 264 D CB -0.241 40.585 40.800 0.043 0.000 0.955 264 D HN 0.624 nan 8.370 nan 0.000 0.465 265 Q N -0.027 119.775 119.800 0.003 0.000 2.050 265 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 265 Q C 2.458 178.389 176.000 -0.116 0.000 0.980 265 Q CA 0.743 56.540 55.803 -0.010 0.000 0.840 265 Q CB -0.078 28.659 28.738 -0.002 0.000 0.898 265 Q HN 0.292 nan 8.270 nan 0.000 0.424 266 L N -0.210 120.899 121.223 -0.189 0.000 2.083 266 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 266 L C 2.295 178.970 176.870 -0.325 0.000 1.083 266 L CA 0.628 55.260 54.840 -0.346 0.000 0.752 266 L CB -0.405 41.351 42.059 -0.504 0.000 0.899 266 L HN 0.118 nan 8.230 nan 0.000 0.433 267 V N -0.448 119.366 119.914 -0.166 0.000 2.295 267 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 267 V C 2.546 178.595 176.094 -0.074 0.000 1.049 267 V CA 1.620 63.865 62.300 -0.091 0.000 1.024 267 V CB -0.445 31.400 31.823 0.037 0.000 0.648 267 V HN 0.423 nan 8.190 nan 0.000 0.447 268 E N -0.079 120.100 120.200 -0.036 0.000 2.110 268 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 268 E C 2.133 178.740 176.600 0.012 0.000 0.988 268 E CA 1.366 57.791 56.400 0.043 0.000 0.804 268 E CB -0.298 29.484 29.700 0.137 0.000 0.745 268 E HN 0.593 nan 8.360 nan 0.000 0.458 269 I N 0.655 121.063 120.570 -0.270 0.000 2.202 269 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 269 I C 2.444 178.430 176.117 -0.218 0.000 1.091 269 I CA 0.887 61.819 61.300 -0.613 0.000 1.368 269 I CB -0.250 37.347 38.000 -0.672 0.000 1.058 269 I HN 0.023 nan 8.210 nan 0.000 0.410 270 I N 0.726 121.213 120.570 -0.137 0.000 2.264 270 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 270 I C 2.192 178.280 176.117 -0.049 0.000 1.111 270 I CA 1.471 62.736 61.300 -0.059 0.000 1.382 270 I CB -0.303 37.594 38.000 -0.172 0.000 1.060 270 I HN 0.163 nan 8.210 nan 0.000 0.418 271 K N -0.159 120.207 120.400 -0.057 0.000 2.442 271 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 271 K C 1.676 178.219 176.600 -0.095 0.000 1.042 271 K CA 0.662 56.916 56.287 -0.054 0.000 0.958 271 K CB 0.232 32.710 32.500 -0.037 0.000 0.766 271 K HN 0.225 nan 8.250 nan 0.000 0.474 272 V N 0.192 120.041 119.914 -0.108 0.000 2.743 272 V HA -0.024 4.096 4.120 -0.000 0.000 0.237 272 V C 1.671 177.576 176.094 -0.315 0.000 1.113 272 V CA 0.676 62.819 62.300 -0.262 0.000 1.141 272 V CB 0.037 31.703 31.823 -0.261 0.000 0.873 272 V HN 0.184 nan 8.190 nan 0.000 0.486 273 L N 0.280 121.394 121.223 -0.182 0.000 2.446 273 L HA 0.440 4.780 4.340 -0.000 0.000 0.219 273 L C 1.125 178.037 176.870 0.070 0.000 1.116 273 L CA 0.871 55.655 54.840 -0.094 0.000 0.844 273 L CB -0.514 41.422 42.059 -0.205 0.000 0.970 273 L HN 0.571 nan 8.230 nan 0.000 0.457 274 G N 0.199 109.033 108.800 0.056 0.000 2.746 274 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 274 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 274 G C -0.208 174.764 174.900 0.120 0.000 1.350 274 G CA -0.686 44.455 45.100 0.069 0.000 0.837 274 G HN -0.017 nan 8.290 nan 0.000 0.564 275 T N 3.751 118.328 114.554 0.037 0.000 2.902 275 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 275 T C -1.494 173.147 174.700 -0.098 0.000 1.012 275 T CA 0.486 62.568 62.100 -0.031 0.000 1.151 275 T CB 0.935 69.806 68.868 0.006 0.000 0.946 275 T HN 0.656 nan 8.240 nan 0.000 0.542 276 P HA 0.111 nan 4.420 nan 0.000 0.271 276 P C 0.060 177.235 177.300 -0.209 0.000 1.220 276 P CA -0.239 62.536 63.100 -0.541 0.000 0.768 276 P CB 0.407 31.601 31.700 -0.844 0.000 0.848 277 T N 3.329 117.810 114.554 -0.121 0.000 2.898 277 T HA 0.052 4.402 4.350 -0.000 0.000 0.301 277 T C 1.841 176.525 174.700 -0.026 0.000 1.049 277 T CA -0.408 61.670 62.100 -0.037 0.000 1.095 277 T CB 0.249 69.116 68.868 -0.002 0.000 0.976 277 T HN 0.287 nan 8.240 nan 0.000 0.539 278 R N 1.577 122.085 120.500 0.013 0.000 2.133 278 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 278 R C 2.115 178.422 176.300 0.012 0.000 1.151 278 R CA 1.769 57.893 56.100 0.040 0.000 0.971 278 R CB -0.389 29.890 30.300 -0.035 0.000 0.866 278 R HN 0.676 nan 8.270 nan 0.000 0.447 279 E N 0.895 121.091 120.200 -0.005 0.000 2.072 279 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 279 E C 1.876 178.469 176.600 -0.012 0.000 0.985 279 E CA 1.418 57.815 56.400 -0.004 0.000 0.801 279 E CB -0.074 29.629 29.700 0.005 0.000 0.750 279 E HN 0.321 nan 8.360 nan 0.000 0.452 280 Q N -0.319 119.467 119.800 -0.023 0.000 2.135 280 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 280 Q C 2.015 177.950 176.000 -0.108 0.000 0.981 280 Q CA 1.339 57.121 55.803 -0.036 0.000 0.856 280 Q CB -0.100 28.607 28.738 -0.052 0.000 0.902 280 Q HN 0.357 nan 8.270 nan 0.000 0.425 281 I N 0.469 120.941 120.570 -0.165 0.000 2.226 281 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 281 I C 2.404 178.409 176.117 -0.187 0.000 1.100 281 I CA 1.462 62.592 61.300 -0.284 0.000 1.374 281 I CB -0.903 36.948 38.000 -0.248 0.000 1.057 281 I HN 0.269 nan 8.210 nan 0.000 0.413 282 R N 1.263 121.716 120.500 -0.078 0.000 2.075 282 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 282 R C 2.065 178.344 176.300 -0.035 0.000 1.126 282 R CA 1.328 57.403 56.100 -0.042 0.000 0.963 282 R CB 0.033 30.327 30.300 -0.010 0.000 0.858 282 R HN 0.451 nan 8.270 nan 0.000 0.435 283 E N 0.339 120.525 120.200 -0.023 0.000 2.110 283 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 283 E C 2.072 178.673 176.600 0.001 0.000 0.988 283 E CA 1.329 57.731 56.400 0.002 0.000 0.804 283 E CB -0.231 29.486 29.700 0.029 0.000 0.745 283 E HN 0.462 nan 8.360 nan 0.000 0.458 284 M N 0.431 120.013 119.600 -0.030 0.000 2.254 284 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 284 M C 0.332 176.614 176.300 -0.031 0.000 1.066 284 M CA 0.364 55.653 55.300 -0.019 0.000 1.123 284 M CB -0.310 32.262 32.600 -0.046 0.000 1.388 284 M HN -0.027 nan 8.290 nan 0.000 0.425 285 N N 0.840 119.490 118.700 -0.084 0.000 2.648 285 N HA -0.080 4.660 4.740 -0.000 0.000 0.265 285 N C -2.714 172.769 175.510 -0.045 0.000 1.100 285 N CA 0.091 53.106 53.050 -0.059 0.000 0.715 285 N CB -0.622 37.858 38.487 -0.010 0.000 0.881 285 N HN 0.092 nan 8.380 nan 0.000 0.548 286 P HA 0.065 nan 4.420 nan 0.000 0.270 286 P C 0.827 178.144 177.300 0.028 0.000 1.223 286 P CA -0.244 62.827 63.100 -0.048 0.000 0.785 286 P CB 0.460 32.003 31.700 -0.261 0.000 0.923 287 N N 1.121 119.880 118.700 0.098 0.000 2.166 287 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 287 N C -0.143 175.481 175.510 0.189 0.000 1.019 287 N CA 1.510 54.633 53.050 0.122 0.000 0.856 287 N CB -0.604 37.961 38.487 0.129 0.000 0.993 287 N HN 0.537 nan 8.380 nan 0.000 0.426 288 Y N -1.597 118.716 120.300 0.022 0.000 2.522 288 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 288 Y C -1.587 174.301 175.900 -0.019 0.000 1.198 288 Y CA -0.914 57.185 58.100 -0.001 0.000 1.112 288 Y CB 0.958 39.428 38.460 0.016 0.000 1.342 288 Y HN 0.028 nan 8.280 nan 0.000 0.460 289 T N 3.767 117.574 114.554 -1.246 0.000 2.889 289 T HA 0.348 4.698 4.350 -0.000 0.000 0.315 289 T C -0.170 173.843 174.700 -1.145 0.000 1.291 289 T CA -0.381 61.097 62.100 -1.037 0.000 1.028 289 T CB 1.738 70.195 68.868 -0.686 0.000 1.235 289 T HN 0.820 nan 8.240 nan 0.000 0.491 290 E N 1.269 121.075 120.200 -0.657 0.000 2.340 290 E HA 0.197 4.547 4.350 -0.000 0.000 0.194 290 E C -0.348 176.241 176.600 -0.019 0.000 0.996 290 E CA 0.068 56.307 56.400 -0.268 0.000 0.869 290 E CB 0.056 29.678 29.700 -0.130 0.000 0.835 290 E HN 0.697 nan 8.360 nan 0.000 0.493 291 F N -0.105 119.777 119.950 -0.113 0.000 3.043 291 F HA -0.233 4.294 4.527 -0.000 0.000 0.290 291 F C 0.657 176.435 175.800 -0.037 0.000 0.844 291 F CA 0.469 58.442 58.000 -0.044 0.000 1.184 291 F CB -1.760 37.205 39.000 -0.058 0.000 1.246 291 F HN -0.093 nan 8.300 nan 0.000 0.536 292 K N -0.618 119.772 120.400 -0.017 0.000 2.514 292 K HA 0.315 4.635 4.320 -0.000 0.000 0.207 292 K C 0.073 176.600 176.600 -0.122 0.000 1.035 292 K CA -0.258 55.989 56.287 -0.066 0.000 1.113 292 K CB 0.298 32.734 32.500 -0.105 0.000 0.846 292 K HN 0.110 nan 8.250 nan 0.000 0.491 293 F N 2.284 122.242 119.950 0.013 0.000 2.389 293 F HA 0.212 4.739 4.527 -0.000 0.000 0.337 293 F C -1.356 174.451 175.800 0.012 0.000 1.112 293 F CA -2.369 55.634 58.000 0.005 0.000 1.192 293 F CB 0.173 39.172 39.000 -0.001 0.000 1.185 293 F HN 0.031 nan 8.300 nan 0.000 0.552 294 P HA -0.032 nan 4.420 nan 0.000 0.270 294 P C -1.150 176.217 177.300 0.112 0.000 1.223 294 P CA -0.438 62.735 63.100 0.123 0.000 0.785 294 P CB 0.561 32.317 31.700 0.094 0.000 0.923 295 Q N 1.915 121.759 119.800 0.073 0.000 2.369 295 Q HA 0.265 4.605 4.340 -0.000 0.000 0.247 295 Q C -0.852 175.172 176.000 0.039 0.000 1.083 295 Q CA 0.247 56.083 55.803 0.055 0.000 0.905 295 Q CB -0.628 28.136 28.738 0.043 0.000 1.305 295 Q HN 0.252 nan 8.270 nan 0.000 0.465 296 I N 2.688 123.278 120.570 0.033 0.000 2.441 296 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 296 I C 0.388 176.514 176.117 0.015 0.000 0.994 296 I CA -0.710 60.602 61.300 0.019 0.000 1.144 296 I CB 1.033 39.040 38.000 0.012 0.000 1.314 296 I HN 0.555 nan 8.210 nan 0.000 0.445 297 K N 3.784 124.188 120.400 0.007 0.000 2.144 297 K HA 0.787 5.107 4.320 -0.000 0.000 0.270 297 K C 0.300 176.893 176.600 -0.011 0.000 1.005 297 K CA -0.266 56.025 56.287 0.006 0.000 0.932 297 K CB 0.802 33.304 32.500 0.004 0.000 1.021 297 K HN 0.847 nan 8.250 nan 0.000 0.462 298 A N 0.425 123.240 122.820 -0.009 0.000 2.507 298 A HA 0.510 4.830 4.320 -0.000 0.000 0.235 298 A C 0.700 178.230 177.584 -0.090 0.000 1.070 298 A CA 0.738 52.745 52.037 -0.050 0.000 0.768 298 A CB -0.859 18.123 19.000 -0.031 0.000 1.011 298 A HN 1.787 nan 8.150 nan 0.000 0.502 299 H N 1.636 120.604 119.070 -0.170 0.000 2.467 299 H HA 0.606 5.162 4.556 -0.000 0.000 0.326 299 H C -2.621 172.575 175.328 -0.220 0.000 1.094 299 H CA -2.095 53.845 56.048 -0.180 0.000 1.253 299 H CB 0.063 29.697 29.762 -0.214 0.000 1.439 299 H HN 0.760 nan 8.280 nan 0.000 0.479 300 P HA -0.063 nan 4.420 nan 0.000 0.262 300 P C 0.199 177.485 177.300 -0.023 0.000 1.199 300 P CA 0.110 63.189 63.100 -0.036 0.000 0.763 300 P CB 0.297 32.004 31.700 0.012 0.000 0.790 301 W N 2.112 123.421 121.300 0.015 0.000 2.308 301 W HA -0.225 4.435 4.660 -0.000 0.000 0.301 301 W C 2.705 179.270 176.519 0.077 0.000 1.220 301 W CA 2.051 59.417 57.345 0.034 0.000 1.240 301 W CB -0.957 28.546 29.460 0.071 0.000 1.142 301 W HN 0.321 nan 8.180 nan 0.000 0.521 302 T N -0.018 114.718 114.554 0.303 0.000 2.803 302 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 302 T C 1.563 176.358 174.700 0.158 0.000 1.052 302 T CA 1.640 63.876 62.100 0.227 0.000 1.136 302 T CB -0.132 68.824 68.868 0.146 0.000 0.864 302 T HN 0.053 nan 8.240 nan 0.000 0.467 303 K N 0.177 120.619 120.400 0.071 0.000 2.459 303 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 303 K C 1.907 178.462 176.600 -0.075 0.000 1.030 303 K CA 0.075 56.365 56.287 0.004 0.000 1.026 303 K CB 0.215 32.703 32.500 -0.020 0.000 0.809 303 K HN 0.193 nan 8.250 nan 0.000 0.504 304 V N 0.794 120.619 119.914 -0.148 0.000 2.453 304 V HA -0.116 4.003 4.120 -0.000 0.000 0.247 304 V C 0.760 176.533 176.094 -0.536 0.000 1.048 304 V CA 1.369 63.414 62.300 -0.426 0.000 1.049 304 V CB -0.278 31.155 31.823 -0.649 0.000 0.672 304 V HN 0.065 nan 8.190 nan 0.000 0.457 305 F N -1.036 118.927 119.950 0.021 0.000 2.461 305 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 305 F C 0.925 176.722 175.800 -0.005 0.000 1.073 305 F CA -1.251 56.749 58.000 0.000 0.000 1.017 305 F CB 0.242 39.239 39.000 -0.004 0.000 1.301 305 F HN -0.242 nan 8.300 nan 0.000 0.492 306 R N 1.041 121.664 120.500 0.205 0.000 2.861 306 R HA 0.022 4.362 4.340 -0.000 0.000 0.268 306 R C -1.559 174.799 176.300 0.097 0.000 1.027 306 R CA -0.792 55.372 56.100 0.106 0.000 1.163 306 R CB -0.179 30.172 30.300 0.085 0.000 1.060 306 R HN 0.299 nan 8.270 nan 0.000 0.483 307 P HA -0.165 nan 4.420 nan 0.000 0.216 307 P C 1.036 178.361 177.300 0.042 0.000 1.150 307 P CA 1.670 64.799 63.100 0.049 0.000 0.837 307 P CB 0.107 31.827 31.700 0.033 0.000 0.786 308 R N -0.494 120.027 120.500 0.035 0.000 2.307 308 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 308 R C 1.124 177.431 176.300 0.012 0.000 1.000 308 R CA 0.747 56.860 56.100 0.022 0.000 1.023 308 R CB -1.907 28.403 30.300 0.018 0.000 0.908 308 R HN 0.224 nan 8.270 nan 0.000 0.473 309 T N 3.329 117.892 114.554 0.015 0.000 2.849 309 T HA 0.159 4.509 4.350 -0.000 0.000 0.289 309 T C -2.280 172.391 174.700 -0.049 0.000 1.010 309 T CA -0.471 61.607 62.100 -0.035 0.000 1.161 309 T CB 0.971 69.806 68.868 -0.055 0.000 0.989 309 T HN 0.265 nan 8.240 nan 0.000 0.523 310 P HA 0.084 nan 4.420 nan 0.000 0.264 310 P C -1.655 175.606 177.300 -0.065 0.000 1.193 310 P CA -1.345 61.742 63.100 -0.022 0.000 0.763 310 P CB 0.183 31.915 31.700 0.054 0.000 0.810 311 P HA -0.184 nan 4.420 nan 0.000 0.218 311 P C 0.893 178.157 177.300 -0.061 0.000 1.148 311 P CA 1.538 64.615 63.100 -0.038 0.000 0.822 311 P CB 0.141 31.838 31.700 -0.006 0.000 0.784 312 E N 0.158 120.351 120.200 -0.011 0.000 2.204 312 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 312 E C 2.203 178.686 176.600 -0.195 0.000 0.989 312 E CA 1.311 57.738 56.400 0.045 0.000 0.824 312 E CB -1.085 28.721 29.700 0.177 0.000 0.756 312 E HN 0.216 nan 8.360 nan 0.000 0.477 313 A N 0.716 123.273 122.820 -0.437 0.000 1.898 313 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 313 A C 2.209 179.302 177.584 -0.818 0.000 1.181 313 A CA 1.092 52.470 52.037 -1.098 0.000 0.620 313 A CB -0.560 17.890 19.000 -0.916 0.000 0.819 313 A HN 0.191 nan 8.150 nan 0.000 0.442 314 I N -0.218 120.020 120.570 -0.552 0.000 2.202 314 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 314 I C 2.956 178.829 176.117 -0.407 0.000 1.091 314 I CA 1.038 62.082 61.300 -0.426 0.000 1.368 314 I CB -0.359 37.560 38.000 -0.135 0.000 1.058 314 I HN 0.334 nan 8.210 nan 0.000 0.410 315 A N 0.795 123.447 122.820 -0.279 0.000 1.902 315 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 315 A C 2.255 179.642 177.584 -0.329 0.000 1.181 315 A CA 1.491 53.410 52.037 -0.197 0.000 0.623 315 A CB -0.796 18.202 19.000 -0.003 0.000 0.818 315 A HN 0.376 nan 8.150 nan 0.000 0.443 316 L N -0.060 120.829 121.223 -0.556 0.000 2.012 316 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 316 L C 2.493 179.006 176.870 -0.595 0.000 1.073 316 L CA 2.189 56.529 54.840 -0.833 0.000 0.748 316 L CB -1.135 40.280 42.059 -1.073 0.000 0.891 316 L HN 0.465 nan 8.230 nan 0.000 0.431 317 C N -0.415 118.492 119.300 -0.655 0.000 2.413 317 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 317 C C 3.234 177.710 174.990 -0.857 0.000 1.248 317 C CA 1.288 59.889 59.018 -0.695 0.000 1.742 317 C CB -1.322 25.928 27.740 -0.817 0.000 2.017 317 C HN 0.829 nan 8.230 nan 0.000 0.481 318 S N 0.501 115.579 115.700 -1.036 0.000 2.442 318 S HA -0.125 4.344 4.470 -0.000 0.000 0.236 318 S C 1.726 176.121 174.600 -0.342 0.000 1.007 318 S CA 1.151 58.788 58.200 -0.940 0.000 0.965 318 S CB -0.352 62.373 63.200 -0.792 0.000 0.773 318 S HN 0.579 nan 8.310 nan 0.000 0.504 319 R N 0.320 120.647 120.500 -0.289 0.000 2.312 319 R HA 0.419 4.759 4.340 -0.000 0.000 0.205 319 R C 1.720 177.965 176.300 -0.093 0.000 0.904 319 R CA 0.196 56.220 56.100 -0.127 0.000 1.052 319 R CB -0.490 29.756 30.300 -0.091 0.000 1.014 319 R HN 0.478 nan 8.270 nan 0.000 0.503 320 L N -0.187 120.944 121.223 -0.154 0.000 2.269 320 L HA 0.189 4.529 4.340 -0.000 0.000 0.200 320 L C 0.902 177.741 176.870 -0.052 0.000 1.069 320 L CA 0.382 55.182 54.840 -0.067 0.000 0.804 320 L CB -0.010 42.001 42.059 -0.079 0.000 0.987 320 L HN -0.063 nan 8.230 nan 0.000 0.468 321 L N 1.551 122.659 121.223 -0.192 0.000 2.399 321 L HA 0.229 4.569 4.340 -0.000 0.000 0.257 321 L C -0.418 176.515 176.870 0.105 0.000 1.236 321 L CA 0.131 54.790 54.840 -0.302 0.000 1.144 321 L CB -0.087 41.816 42.059 -0.261 0.000 1.379 321 L HN 0.183 nan 8.230 nan 0.000 0.414 322 E N -0.462 119.924 120.200 0.310 0.000 2.266 322 E HA 0.231 4.580 4.350 -0.000 0.000 0.268 322 E C -0.264 176.556 176.600 0.368 0.000 0.879 322 E CA -0.654 55.916 56.400 0.282 0.000 0.762 322 E CB 1.739 31.566 29.700 0.212 0.000 1.199 322 E HN 0.174 nan 8.360 nan 0.000 0.422 323 Y N 0.845 121.330 120.300 0.308 0.000 2.114 323 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 323 Y C 1.187 177.155 175.900 0.113 0.000 1.143 323 Y CA 0.990 59.186 58.100 0.161 0.000 1.135 323 Y CB -0.215 38.304 38.460 0.098 0.000 0.980 323 Y HN 0.353 nan 8.280 nan 0.000 0.499 324 T N 3.499 118.222 114.554 0.281 0.000 2.761 324 T HA 0.023 4.373 4.350 -0.000 0.000 0.287 324 T C -1.688 173.111 174.700 0.166 0.000 0.931 324 T CA -0.916 61.291 62.100 0.178 0.000 1.164 324 T CB 0.848 69.801 68.868 0.141 0.000 0.876 324 T HN 0.089 nan 8.240 nan 0.000 0.534 325 P HA -0.103 nan 4.420 nan 0.000 0.218 325 P C 1.844 179.219 177.300 0.125 0.000 1.149 325 P CA 0.940 64.125 63.100 0.141 0.000 0.817 325 P CB -0.122 31.648 31.700 0.115 0.000 0.785 326 T N -3.356 111.257 114.554 0.098 0.000 2.995 326 T HA 0.061 4.411 4.350 -0.000 0.000 0.269 326 T C 1.812 176.561 174.700 0.083 0.000 1.091 326 T CA 0.939 63.087 62.100 0.080 0.000 1.128 326 T CB -0.913 67.991 68.868 0.060 0.000 0.891 326 T HN -0.005 nan 8.240 nan 0.000 0.492 327 A N 1.423 124.303 122.820 0.099 0.000 2.119 327 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 327 A C 1.446 179.086 177.584 0.093 0.000 1.152 327 A CA -0.183 51.910 52.037 0.093 0.000 0.708 327 A CB -0.357 18.708 19.000 0.108 0.000 0.805 327 A HN 0.526 nan 8.150 nan 0.000 0.460 328 R N -0.217 120.352 120.500 0.115 0.000 2.594 328 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 328 R C -0.389 175.956 176.300 0.075 0.000 1.074 328 R CA -0.452 55.714 56.100 0.110 0.000 1.105 328 R CB 0.392 30.792 30.300 0.167 0.000 1.008 328 R HN 0.323 nan 8.270 nan 0.000 0.472 329 L N 1.367 122.612 121.223 0.036 0.000 2.492 329 L HA 0.010 4.350 4.340 -0.000 0.000 0.280 329 L C 1.182 178.067 176.870 0.026 0.000 1.240 329 L CA 0.243 55.085 54.840 0.004 0.000 0.831 329 L CB 0.112 42.131 42.059 -0.067 0.000 1.100 329 L HN 0.770 nan 8.230 nan 0.000 0.505 330 T N -1.647 112.919 114.554 0.020 0.000 2.874 330 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 330 T C -1.959 172.742 174.700 0.001 0.000 0.994 330 T CA -1.813 60.325 62.100 0.063 0.000 1.015 330 T CB 1.462 70.367 68.868 0.062 0.000 1.028 330 T HN 0.321 nan 8.240 nan 0.000 0.523 331 P HA -0.042 nan 4.420 nan 0.000 0.215 331 P C 1.649 178.910 177.300 -0.066 0.000 1.153 331 P CA 0.380 63.496 63.100 0.027 0.000 0.853 331 P CB -0.039 31.725 31.700 0.107 0.000 0.788 332 L N -0.062 121.151 121.223 -0.016 0.000 2.083 332 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 332 L C 2.056 178.893 176.870 -0.055 0.000 1.083 332 L CA 1.903 56.723 54.840 -0.033 0.000 0.752 332 L CB -1.071 40.971 42.059 -0.028 0.000 0.899 332 L HN -0.057 nan 8.230 nan 0.000 0.433 333 E N -0.884 119.286 120.200 -0.050 0.000 2.106 333 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 333 E C 2.203 178.783 176.600 -0.033 0.000 0.984 333 E CA 0.977 57.358 56.400 -0.030 0.000 0.806 333 E CB -0.272 29.418 29.700 -0.017 0.000 0.750 333 E HN 0.617 nan 8.360 nan 0.000 0.458 334 A N 0.755 123.461 122.820 -0.189 0.000 1.877 334 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 334 A C 2.395 180.002 177.584 0.039 0.000 1.186 334 A CA 1.222 53.056 52.037 -0.338 0.000 0.620 334 A CB -0.943 17.242 19.000 -1.359 0.000 0.822 334 A HN 0.383 nan 8.150 nan 0.000 0.443 335 C N -0.927 118.334 119.300 -0.065 0.000 2.413 335 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 335 C C 3.077 178.268 174.990 0.335 0.000 1.265 335 C CA 0.919 59.943 59.018 0.010 0.000 1.752 335 C CB -1.333 26.341 27.740 -0.111 0.000 1.998 335 C HN 0.680 nan 8.230 nan 0.000 0.489 336 A N -1.372 121.576 122.820 0.212 0.000 2.238 336 A HA 0.012 4.332 4.320 -0.000 0.000 0.208 336 A C 0.941 178.662 177.584 0.227 0.000 1.177 336 A CA 0.255 52.405 52.037 0.189 0.000 0.804 336 A CB -0.760 18.275 19.000 0.058 0.000 0.823 336 A HN 0.787 nan 8.150 nan 0.000 0.482 337 H N 0.796 120.011 119.070 0.242 0.000 2.852 337 H HA 0.074 4.630 4.556 -0.000 0.000 0.362 337 H C 1.612 177.028 175.328 0.147 0.000 1.122 337 H CA 0.970 57.108 56.048 0.151 0.000 1.419 337 H CB 1.070 30.886 29.762 0.091 0.000 1.401 337 H HN 0.370 nan 8.280 nan 0.000 0.609 338 S N 3.779 119.369 115.700 -0.184 0.000 2.447 338 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 338 S C 2.006 176.670 174.600 0.106 0.000 1.006 338 S CA 0.629 58.808 58.200 -0.034 0.000 0.957 338 S CB -0.461 62.653 63.200 -0.142 0.000 0.773 338 S HN 0.636 nan 8.310 nan 0.000 0.507 339 F N 2.333 122.333 119.950 0.084 0.000 2.202 339 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 339 F C 1.058 176.695 175.800 -0.271 0.000 1.082 339 F CA 0.627 58.503 58.000 -0.206 0.000 1.313 339 F CB -0.494 38.207 39.000 -0.499 0.000 1.024 339 F HN 0.195 nan 8.300 nan 0.000 0.495 340 F N 0.215 120.205 119.950 0.067 0.000 2.732 340 F HA 0.092 4.619 4.527 -0.000 0.000 0.303 340 F C 1.801 177.561 175.800 -0.066 0.000 1.110 340 F CA -0.138 57.821 58.000 -0.068 0.000 1.355 340 F CB -0.973 38.133 39.000 0.176 0.000 1.081 340 F HN -0.106 nan 8.300 nan 0.000 0.565 341 D N 0.698 121.142 120.400 0.074 0.000 2.149 341 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 341 D C 2.185 178.486 176.300 0.002 0.000 0.990 341 D CA 1.282 55.308 54.000 0.043 0.000 0.839 341 D CB -0.215 40.590 40.800 0.008 0.000 0.948 341 D HN 0.435 nan 8.370 nan 0.000 0.460 342 E N 0.303 120.468 120.200 -0.059 0.000 2.160 342 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 342 E C 2.047 178.616 176.600 -0.053 0.000 0.991 342 E CA 0.560 56.913 56.400 -0.078 0.000 0.810 342 E CB -0.086 29.530 29.700 -0.140 0.000 0.742 342 E HN 0.279 nan 8.360 nan 0.000 0.466 343 L N -0.060 121.136 121.223 -0.045 0.000 2.275 343 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 343 L C 2.333 179.290 176.870 0.145 0.000 1.119 343 L CA 0.768 55.582 54.840 -0.043 0.000 0.790 343 L CB -0.205 41.728 42.059 -0.209 0.000 0.919 343 L HN 0.037 nan 8.230 nan 0.000 0.443 344 R N -0.544 120.051 120.500 0.158 0.000 2.317 344 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 344 R C 0.242 176.643 176.300 0.169 0.000 0.914 344 R CA -0.170 56.054 56.100 0.206 0.000 1.060 344 R CB -0.014 30.338 30.300 0.087 0.000 1.015 344 R HN 0.150 nan 8.270 nan 0.000 0.498 345 D N 1.668 122.101 120.400 0.055 0.000 2.343 345 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 345 D C -1.397 174.787 176.300 -0.194 0.000 1.187 345 D CA -2.015 51.947 54.000 -0.064 0.000 0.875 345 D CB 1.527 42.289 40.800 -0.065 0.000 1.136 345 D HN -0.027 nan 8.370 nan 0.000 0.469 346 P HA -0.108 nan 4.420 nan 0.000 0.223 346 P C 0.355 177.495 177.300 -0.266 0.000 1.144 346 P CA 0.791 63.468 63.100 -0.704 0.000 0.783 346 P CB 0.429 31.658 31.700 -0.785 0.000 0.771 347 N N -0.442 118.153 118.700 -0.175 0.000 2.270 347 N HA 0.036 4.775 4.740 -0.000 0.000 0.198 347 N C 0.446 175.909 175.510 -0.078 0.000 1.117 347 N CA -0.127 52.860 53.050 -0.105 0.000 0.845 347 N CB 0.506 38.940 38.487 -0.088 0.000 0.980 347 N HN 0.074 nan 8.380 nan 0.000 0.486 348 V N 1.716 121.586 119.914 -0.073 0.000 2.763 348 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 348 V C -0.167 175.891 176.094 -0.060 0.000 1.059 348 V CA 0.415 62.673 62.300 -0.069 0.000 1.138 348 V CB 0.569 32.353 31.823 -0.064 0.000 0.940 348 V HN 0.036 nan 8.190 nan 0.000 0.489 349 K N 4.836 125.191 120.400 -0.074 0.000 2.482 349 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 349 K C -1.214 175.332 176.600 -0.090 0.000 0.969 349 K CA -0.872 55.377 56.287 -0.063 0.000 0.842 349 K CB 1.859 34.330 32.500 -0.048 0.000 1.359 349 K HN 0.459 nan 8.250 nan 0.000 0.441 350 L N 2.365 123.547 121.223 -0.068 0.000 2.464 350 L HA 0.188 4.528 4.340 -0.000 0.000 0.264 350 L C -1.289 175.547 176.870 -0.058 0.000 1.199 350 L CA -1.561 53.232 54.840 -0.078 0.000 0.818 350 L CB -0.188 41.874 42.059 0.005 0.000 1.102 350 L HN 0.406 nan 8.230 nan 0.000 0.473 351 P HA -0.107 nan 4.420 nan 0.000 0.220 351 P C 0.792 178.116 177.300 0.041 0.000 1.148 351 P CA 0.992 64.089 63.100 -0.004 0.000 0.803 351 P CB 0.050 31.785 31.700 0.057 0.000 0.782 352 N N -0.943 117.799 118.700 0.070 0.000 2.571 352 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 352 N C 1.302 176.832 175.510 0.033 0.000 1.154 352 N CA 1.238 54.325 53.050 0.061 0.000 0.907 352 N CB -1.072 37.462 38.487 0.080 0.000 0.977 352 N HN 0.201 nan 8.380 nan 0.000 0.449 353 G N -0.582 108.228 108.800 0.017 0.000 2.213 353 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.236 353 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.236 353 G C 0.194 175.096 174.900 0.004 0.000 0.991 353 G CA 0.087 45.190 45.100 0.005 0.000 0.629 353 G HN 0.522 nan 8.290 nan 0.000 0.517 354 R N 0.768 121.274 120.500 0.011 0.000 2.649 354 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 354 R C -0.266 176.034 176.300 -0.001 0.000 1.105 354 R CA -0.443 55.663 56.100 0.009 0.000 1.193 354 R CB 0.316 30.628 30.300 0.020 0.000 1.120 354 R HN 0.165 nan 8.270 nan 0.000 0.561 355 D N 0.647 121.047 120.400 -0.000 0.000 2.344 355 D HA 0.054 4.694 4.640 -0.000 0.000 0.244 355 D C 0.019 176.311 176.300 -0.014 0.000 1.134 355 D CA 0.046 54.042 54.000 -0.005 0.000 0.930 355 D CB 0.843 41.644 40.800 0.003 0.000 1.175 355 D HN 0.484 nan 8.370 nan 0.000 0.437 356 T N -0.730 113.808 114.554 -0.027 0.000 2.856 356 T HA 0.326 4.676 4.350 -0.000 0.000 0.306 356 T C -2.036 172.630 174.700 -0.058 0.000 1.062 356 T CA -1.164 60.905 62.100 -0.051 0.000 1.083 356 T CB 0.483 69.301 68.868 -0.084 0.000 0.984 356 T HN 0.168 nan 8.240 nan 0.000 0.542 357 P HA 0.359 nan 4.420 nan 0.000 0.286 357 P C -0.522 176.689 177.300 -0.147 0.000 1.293 357 P CA -0.700 62.353 63.100 -0.078 0.000 0.770 357 P CB 0.047 31.715 31.700 -0.054 0.000 1.206 358 A N 0.308 123.036 122.820 -0.153 0.000 2.524 358 A HA 0.224 4.544 4.320 -0.000 0.000 0.250 358 A C 0.902 178.284 177.584 -0.337 0.000 1.078 358 A CA 0.144 52.051 52.037 -0.216 0.000 0.761 358 A CB -1.049 17.844 19.000 -0.177 0.000 1.012 358 A HN 0.538 nan 8.150 nan 0.000 0.500 359 L N 1.269 122.137 121.223 -0.592 0.000 2.948 359 L HA 0.218 4.557 4.340 -0.000 0.000 0.259 359 L C 0.178 176.615 176.870 -0.721 0.000 1.136 359 L CA 0.313 54.700 54.840 -0.755 0.000 0.959 359 L CB 0.277 41.602 42.059 -1.223 0.000 1.370 359 L HN 0.766 nan 8.230 nan 0.000 0.552 360 F N -0.714 119.196 119.950 -0.067 0.000 2.688 360 F HA 0.186 4.713 4.527 -0.000 0.000 0.310 360 F C 1.050 176.841 175.800 -0.015 0.000 1.098 360 F CA -0.973 57.052 58.000 0.042 0.000 1.228 360 F CB -0.333 38.721 39.000 0.090 0.000 1.042 360 F HN 0.065 nan 8.300 nan 0.000 0.557 361 N N 1.184 119.833 118.700 -0.084 0.000 3.210 361 N HA -0.045 4.695 4.740 -0.000 0.000 0.314 361 N C -0.574 174.872 175.510 -0.107 0.000 1.291 361 N CA -0.082 52.932 53.050 -0.059 0.000 1.202 361 N CB -1.205 37.213 38.487 -0.115 0.000 1.475 361 N HN 0.017 nan 8.380 nan 0.000 0.554 362 F N 0.857 120.855 119.950 0.080 0.000 2.518 362 F HA 0.124 4.651 4.527 -0.000 0.000 0.359 362 F C 1.839 177.681 175.800 0.070 0.000 1.118 362 F CA -0.211 57.840 58.000 0.085 0.000 1.287 362 F CB 0.542 39.602 39.000 0.101 0.000 1.132 362 F HN 0.128 nan 8.300 nan 0.000 0.587 363 T N -1.512 113.201 114.554 0.264 0.000 2.897 363 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 363 T C 1.095 175.900 174.700 0.175 0.000 0.981 363 T CA -0.564 61.650 62.100 0.190 0.000 0.973 363 T CB 1.200 70.172 68.868 0.173 0.000 1.092 363 T HN 0.542 nan 8.240 nan 0.000 0.543 364 T N 0.317 114.940 114.554 0.115 0.000 2.777 364 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 364 T C 2.009 176.739 174.700 0.051 0.000 1.040 364 T CA 1.661 63.804 62.100 0.072 0.000 1.141 364 T CB -0.479 68.419 68.868 0.050 0.000 0.868 364 T HN 0.716 nan 8.240 nan 0.000 0.444 365 Q N 1.497 121.328 119.800 0.051 0.000 2.045 365 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 365 Q C 2.107 178.089 176.000 -0.029 0.000 0.991 365 Q CA 2.023 57.801 55.803 -0.042 0.000 0.851 365 Q CB -0.411 28.316 28.738 -0.019 0.000 0.911 365 Q HN 0.609 nan 8.270 nan 0.000 0.418 366 E N -0.914 119.370 120.200 0.141 0.000 2.160 366 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 366 E C 1.581 178.271 176.600 0.149 0.000 0.991 366 E CA 1.212 57.750 56.400 0.230 0.000 0.810 366 E CB -0.046 29.913 29.700 0.432 0.000 0.742 366 E HN 0.429 nan 8.360 nan 0.000 0.466 367 L N 0.124 121.407 121.223 0.100 0.000 2.529 367 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 367 L C 2.337 179.198 176.870 -0.015 0.000 1.113 367 L CA 0.413 55.261 54.840 0.013 0.000 0.861 367 L CB -0.025 42.028 42.059 -0.011 0.000 1.012 367 L HN 0.123 nan 8.230 nan 0.000 0.461 368 S N -0.083 115.607 115.700 -0.018 0.000 2.413 368 S HA -0.302 4.168 4.470 -0.000 0.000 0.237 368 S C 2.215 176.796 174.600 -0.032 0.000 1.044 368 S CA 1.768 59.947 58.200 -0.036 0.000 1.024 368 S CB -0.748 62.413 63.200 -0.065 0.000 0.829 368 S HN 0.590 nan 8.310 nan 0.000 0.475 369 S N 1.604 117.287 115.700 -0.028 0.000 2.383 369 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 369 S C 0.925 175.515 174.600 -0.018 0.000 1.026 369 S CA 1.078 59.269 58.200 -0.016 0.000 0.981 369 S CB -0.530 62.671 63.200 0.001 0.000 0.818 369 S HN 0.601 nan 8.310 nan 0.000 0.472 370 N N 0.734 119.418 118.700 -0.027 0.000 2.751 370 N HA 0.367 5.107 4.740 -0.000 0.000 0.234 370 N C -2.784 172.699 175.510 -0.046 0.000 1.403 370 N CA -1.648 51.383 53.050 -0.032 0.000 0.747 370 N CB 1.242 39.710 38.487 -0.030 0.000 1.326 370 N HN -0.054 nan 8.380 nan 0.000 0.532 371 P HA -0.106 nan 4.420 nan 0.000 0.218 371 P C -1.440 175.830 177.300 -0.051 0.000 1.154 371 P CA 1.352 64.428 63.100 -0.041 0.000 0.872 371 P CB -0.347 31.339 31.700 -0.024 0.000 0.790 372 P HA -0.102 nan 4.420 nan 0.000 0.221 372 P C 1.386 178.650 177.300 -0.059 0.000 1.145 372 P CA 1.024 64.098 63.100 -0.043 0.000 0.795 372 P CB -0.541 31.139 31.700 -0.032 0.000 0.775 373 L N -1.201 119.976 121.223 -0.076 0.000 2.265 373 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 373 L C 2.302 179.089 176.870 -0.138 0.000 1.117 373 L CA 0.954 55.735 54.840 -0.098 0.000 0.782 373 L CB -0.951 41.040 42.059 -0.112 0.000 0.914 373 L HN -0.012 nan 8.230 nan 0.000 0.441 374 A N -0.339 122.395 122.820 -0.144 0.000 2.042 374 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 374 A C 2.316 179.840 177.584 -0.100 0.000 1.167 374 A CA 2.381 54.329 52.037 -0.148 0.000 0.649 374 A CB -0.784 18.164 19.000 -0.086 0.000 0.809 374 A HN 0.374 nan 8.150 nan 0.000 0.457 375 T N -0.256 114.252 114.554 -0.077 0.000 2.788 375 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 375 T C 1.703 176.367 174.700 -0.061 0.000 1.044 375 T CA 1.702 63.766 62.100 -0.060 0.000 1.139 375 T CB -0.303 68.537 68.868 -0.047 0.000 0.867 375 T HN 0.491 nan 8.240 nan 0.000 0.454 376 I N 0.018 120.553 120.570 -0.059 0.000 2.429 376 I HA 0.045 4.215 4.170 -0.000 0.000 0.247 376 I C 2.093 178.194 176.117 -0.027 0.000 1.099 376 I CA 0.635 61.913 61.300 -0.036 0.000 1.422 376 I CB -0.174 37.818 38.000 -0.014 0.000 1.112 376 I HN 0.139 nan 8.210 nan 0.000 0.430 377 L N 0.623 121.815 121.223 -0.052 0.000 2.083 377 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 377 L C 0.880 177.819 176.870 0.115 0.000 1.083 377 L CA 1.173 56.016 54.840 0.004 0.000 0.752 377 L CB -0.225 41.586 42.059 -0.413 0.000 0.899 377 L HN 0.160 nan 8.230 nan 0.000 0.433 378 I N 1.817 122.373 120.570 -0.024 0.000 2.313 378 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 378 I C -1.966 173.983 176.117 -0.280 0.000 1.091 378 I CA -1.925 59.322 61.300 -0.087 0.000 1.216 378 I CB 0.638 38.648 38.000 0.017 0.000 1.434 378 I HN -0.097 nan 8.210 nan 0.000 0.487 379 P HA 0.121 nan 4.420 nan 0.000 0.269 379 P C -2.193 174.872 177.300 -0.392 0.000 1.215 379 P CA -1.109 61.710 63.100 -0.469 0.000 0.780 379 P CB 0.217 31.534 31.700 -0.638 0.000 0.898 380 P HA -0.210 nan 4.420 nan 0.000 0.216 380 P C 1.540 178.784 177.300 -0.095 0.000 1.150 380 P CA 1.703 64.745 63.100 -0.095 0.000 0.843 380 P CB -0.596 31.092 31.700 -0.020 0.000 0.787 381 H N -1.032 117.975 119.070 -0.105 0.000 2.491 381 H HA 0.212 4.767 4.556 -0.000 0.000 0.290 381 H C 0.876 176.165 175.328 -0.064 0.000 1.050 381 H CA 0.602 56.606 56.048 -0.074 0.000 1.309 381 H CB -0.939 28.784 29.762 -0.064 0.000 1.392 381 H HN -0.003 nan 8.280 nan 0.000 0.554 382 A N 0.000 122.442 122.820 -0.630 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 51.821 52.037 -0.360 0.000 0.836 382 A CB 0.000 18.693 19.000 -0.512 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486