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 1qu4_1_B DATA FIRST_RESID 35 DATA SEQUENCE DEGDPFFVAD LGDIVRKHET WKKCLPRVTP FYAVKCNDDW RVLGTLAALG DATA SEQUENCE TGFDCASNTE IQRVRGIGVP PEKIIYANPC KQISHIRYAR DSGVDVMTFD DATA SEQUENCE CVDELEKVAK THPKAKMVLR ISTXXXXXXX XLSVKFGAKV EDCRFILEQA DATA SEQUENCE KKLNIDVTGV SFHVGSGSTD ASTFAQAISD SRFVFDMGTE LGFNMHILDI DATA SEQUENCE GGGFPGTRDA PLKFEEIAGV INNALEKHFP PDLKLTIVAE PGRYYVASAF DATA SEQUENCE TLAVNVIAKK VTPXXXXXXX XXXXXXAQSF MYYVNDGVYG SFNCILYDHA DATA SEQUENCE VVRPLPQREP IPNEKLYPSS VWGPTCDGLD QIVERYYLPE MQVGEWLLFE DATA SEQUENCE DMGAYTVVGT SSFNGFQSPT IYYVVSG 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.348 176.300 0.080 0.000 2.045 35 D CA 0.000 54.037 54.000 0.062 0.000 0.868 35 D CB 0.000 40.826 40.800 0.044 0.000 0.688 36 E N 0.133 120.375 120.200 0.070 0.000 2.273 36 E HA -0.133 4.240 4.350 0.038 0.000 0.177 36 E C -0.079 176.598 176.600 0.130 0.000 1.511 36 E CA 0.797 57.248 56.400 0.086 0.000 0.675 36 E CB -1.327 28.425 29.700 0.088 0.000 1.094 36 E HN 0.480 nan 8.360 nan 0.000 0.348 37 G N 2.985 111.855 108.800 0.117 0.000 2.662 37 G HA2 -0.020 3.962 3.960 0.038 0.000 0.285 37 G HA3 -0.020 3.962 3.960 0.038 0.000 0.285 37 G C -0.121 174.898 174.900 0.198 0.000 0.672 37 G CA -0.142 45.075 45.100 0.196 0.000 2.098 37 G HN 0.321 nan 8.290 nan 0.000 0.538 38 D N 1.885 122.482 120.400 0.328 0.000 2.362 38 D HA 0.237 4.900 4.640 0.038 0.000 0.242 38 D C -1.627 174.976 176.300 0.505 0.000 1.132 38 D CA -1.079 53.111 54.000 0.318 0.000 0.907 38 D CB 1.350 42.312 40.800 0.270 0.000 1.195 38 D HN 0.201 nan 8.370 nan 0.000 0.429 39 P HA 0.278 nan 4.420 nan 0.000 0.274 39 P C -0.823 176.693 177.300 0.360 0.000 1.237 39 P CA -0.354 62.943 63.100 0.329 0.000 0.793 39 P CB 0.483 32.263 31.700 0.134 0.000 0.977 40 F N -1.620 118.398 119.950 0.113 0.000 2.678 40 F HA 0.613 5.163 4.527 0.038 0.000 0.308 40 F C -1.736 174.054 175.800 -0.018 0.000 1.118 40 F CA -1.415 56.639 58.000 0.090 0.000 0.959 40 F CB 0.738 39.900 39.000 0.269 0.000 1.305 40 F HN 0.016 nan 8.300 nan 0.000 0.443 41 F N 1.762 121.842 119.950 0.217 0.000 2.421 41 F HA 0.641 5.202 4.527 0.056 0.000 0.337 41 F C -0.089 175.821 175.800 0.183 0.000 1.105 41 F CA -1.118 56.938 58.000 0.094 0.000 1.049 41 F CB 1.990 41.074 39.000 0.140 0.000 1.139 41 F HN 0.333 nan 8.300 nan 0.000 0.479 42 V N 3.665 123.746 119.914 0.277 0.000 2.383 42 V HA 0.559 4.702 4.120 0.038 0.000 0.275 42 V C 0.071 176.091 176.094 -0.123 0.000 1.036 42 V CA -0.731 61.650 62.300 0.134 0.000 0.889 42 V CB 0.897 32.808 31.823 0.147 0.000 0.985 42 V HN 0.827 nan 8.190 nan 0.000 0.459 43 A N 3.594 126.172 122.820 -0.405 0.000 2.276 43 A HA 0.585 4.928 4.320 0.038 0.000 0.316 43 A C -0.261 177.180 177.584 -0.238 0.000 1.229 43 A CA -0.456 51.162 52.037 -0.699 0.000 0.851 43 A CB 0.663 18.914 19.000 -1.248 0.000 1.165 43 A HN 0.782 nan 8.150 nan 0.000 0.513 44 D N 3.221 123.529 120.400 -0.153 0.000 2.485 44 D HA 0.317 4.980 4.640 0.038 0.000 0.221 44 D C 0.949 177.243 176.300 -0.010 0.000 1.112 44 D CA -0.339 53.639 54.000 -0.037 0.000 0.911 44 D CB 0.163 40.957 40.800 -0.010 0.000 1.019 44 D HN 0.423 nan 8.370 nan 0.000 0.516 45 L N 2.478 123.705 121.223 0.008 0.000 2.189 45 L HA -0.065 4.298 4.340 0.038 0.000 0.214 45 L C 2.379 179.253 176.870 0.006 0.000 1.097 45 L CA 1.309 56.153 54.840 0.006 0.000 0.764 45 L CB -0.290 41.762 42.059 -0.012 0.000 0.900 45 L HN 0.465 nan 8.230 nan 0.000 0.436 46 G N -0.336 108.470 108.800 0.011 0.000 2.422 46 G HA2 -0.300 3.683 3.960 0.038 0.000 0.218 46 G HA3 -0.300 3.683 3.960 0.038 0.000 0.218 46 G C 1.195 176.110 174.900 0.025 0.000 1.140 46 G CA 0.883 45.993 45.100 0.017 0.000 0.775 46 G HN 0.345 nan 8.290 nan 0.000 0.545 47 D N 0.707 121.120 120.400 0.022 0.000 2.123 47 D HA -0.116 4.547 4.640 0.038 0.000 0.196 47 D C 2.509 178.826 176.300 0.030 0.000 0.992 47 D CA 0.746 54.758 54.000 0.021 0.000 0.833 47 D CB -0.202 40.611 40.800 0.021 0.000 0.954 47 D HN 0.397 nan 8.370 nan 0.000 0.455 48 I N -0.390 120.204 120.570 0.041 0.000 2.127 48 I HA -0.279 3.914 4.170 0.038 0.000 0.241 48 I C 2.425 178.605 176.117 0.104 0.000 1.075 48 I CA 0.669 62.008 61.300 0.066 0.000 1.334 48 I CB -0.462 37.543 38.000 0.008 0.000 1.040 48 I HN -0.017 nan 8.210 nan 0.000 0.405 49 V N 1.164 121.120 119.914 0.070 0.000 2.233 49 V HA -0.315 3.828 4.120 0.038 0.000 0.247 49 V C 2.589 178.769 176.094 0.144 0.000 1.050 49 V CA 2.056 64.419 62.300 0.106 0.000 1.010 49 V CB -0.952 30.909 31.823 0.062 0.000 0.637 49 V HN 0.386 nan 8.190 nan 0.000 0.444 50 R N 0.198 120.754 120.500 0.093 0.000 2.134 50 R HA -0.232 4.131 4.340 0.038 0.000 0.248 50 R C 2.380 178.740 176.300 0.100 0.000 1.143 50 R CA 1.681 57.829 56.100 0.080 0.000 0.957 50 R CB -0.561 29.765 30.300 0.043 0.000 0.867 50 R HN 0.478 nan 8.270 nan 0.000 0.441 51 K N -0.104 120.345 120.400 0.082 0.000 2.032 51 K HA -0.201 4.141 4.320 0.038 0.000 0.209 51 K C 2.037 178.816 176.600 0.298 0.000 1.048 51 K CA 1.562 57.866 56.287 0.029 0.000 0.927 51 K CB -0.524 31.859 32.500 -0.195 0.000 0.712 51 K HN 0.303 nan 8.250 nan 0.000 0.441 52 H N 1.642 120.898 119.070 0.311 0.000 2.319 52 H HA -0.093 4.482 4.556 0.032 0.000 0.299 52 H C 1.947 177.441 175.328 0.277 0.000 1.092 52 H CA 1.731 58.008 56.048 0.382 0.000 1.302 52 H CB 0.119 30.039 29.762 0.263 0.000 1.373 52 H HN 0.153 nan 8.280 nan 0.000 0.497 53 E N -0.470 119.838 120.200 0.179 0.000 2.049 53 E HA -0.155 4.218 4.350 0.038 0.000 0.198 53 E C 2.312 178.963 176.600 0.086 0.000 1.007 53 E CA 1.862 58.308 56.400 0.076 0.000 0.809 53 E CB -0.696 29.057 29.700 0.088 0.000 0.749 53 E HN 0.537 nan 8.360 nan 0.000 0.450 54 T N 1.335 115.977 114.554 0.147 0.000 2.788 54 T HA -0.158 4.215 4.350 0.038 0.000 0.268 54 T C 1.342 176.187 174.700 0.241 0.000 1.044 54 T CA 0.996 63.207 62.100 0.186 0.000 1.139 54 T CB -0.305 68.698 68.868 0.225 0.000 0.867 54 T HN 0.362 nan 8.240 nan 0.000 0.454 55 W N 2.653 123.972 121.300 0.032 0.000 2.304 55 W HA -0.228 4.452 4.660 0.033 0.000 0.328 55 W C 1.956 178.428 176.519 -0.079 0.000 1.242 55 W CA 1.599 58.894 57.345 -0.084 0.000 1.243 55 W CB -0.504 28.802 29.460 -0.256 0.000 1.170 55 W HN 0.225 nan 8.180 nan 0.000 0.460 56 K N 0.086 120.558 120.400 0.120 0.000 2.107 56 K HA -0.308 4.035 4.320 0.038 0.000 0.211 56 K C 2.108 178.679 176.600 -0.047 0.000 1.049 56 K CA 2.528 58.817 56.287 0.004 0.000 0.927 56 K CB -0.566 31.892 32.500 -0.070 0.000 0.714 56 K HN 0.190 nan 8.250 nan 0.000 0.452 57 K N 0.627 121.011 120.400 -0.027 0.000 2.103 57 K HA -0.084 4.259 4.320 0.038 0.000 0.204 57 K C 1.723 178.264 176.600 -0.098 0.000 1.052 57 K CA 1.509 57.772 56.287 -0.040 0.000 0.945 57 K CB 0.086 32.583 32.500 -0.004 0.000 0.722 57 K HN 0.162 nan 8.250 nan 0.000 0.443 58 C N 0.415 119.631 119.300 -0.141 0.000 2.735 58 C HA 0.328 4.811 4.460 0.038 0.000 0.271 58 C C 0.787 175.518 174.990 -0.431 0.000 1.281 58 C CA -0.436 58.415 59.018 -0.278 0.000 1.719 58 C CB -0.341 27.182 27.740 -0.361 0.000 2.024 58 C HN 0.373 nan 8.230 nan 0.000 0.566 59 L N 1.507 122.426 121.223 -0.506 0.000 2.625 59 L HA 0.218 4.581 4.340 0.038 0.000 0.255 59 L C -1.534 175.130 176.870 -0.343 0.000 1.493 59 L CA -0.723 53.770 54.840 -0.579 0.000 0.796 59 L CB 0.986 42.417 42.059 -1.047 0.000 1.064 59 L HN -0.009 nan 8.230 nan 0.000 0.516 60 P HA -0.120 nan 4.420 nan 0.000 0.223 60 P C 1.075 178.360 177.300 -0.025 0.000 1.151 60 P CA 0.988 64.046 63.100 -0.071 0.000 0.787 60 P CB 0.237 31.902 31.700 -0.059 0.000 0.788 61 R N -0.349 120.124 120.500 -0.044 0.000 2.276 61 R HA 0.126 4.489 4.340 0.038 0.000 0.203 61 R C 0.314 176.642 176.300 0.047 0.000 1.017 61 R CA 0.309 56.410 56.100 0.002 0.000 1.010 61 R CB 0.006 30.299 30.300 -0.010 0.000 0.900 61 R HN 0.107 nan 8.270 nan 0.000 0.469 62 V N 1.425 121.383 119.914 0.074 0.000 2.357 62 V HA 0.159 4.302 4.120 0.038 0.000 0.284 62 V C -0.008 176.318 176.094 0.387 0.000 1.018 62 V CA -0.585 61.829 62.300 0.190 0.000 0.841 62 V CB 1.768 33.671 31.823 0.133 0.000 0.991 62 V HN -0.010 nan 8.190 nan 0.000 0.437 63 T N 8.519 123.265 114.554 0.320 0.000 2.729 63 T HA 0.312 4.684 4.350 0.038 0.000 0.296 63 T C -2.404 172.472 174.700 0.295 0.000 0.928 63 T CA -0.845 61.429 62.100 0.291 0.000 1.045 63 T CB 1.142 70.177 68.868 0.278 0.000 0.902 63 T HN 0.485 nan 8.240 nan 0.000 0.500 64 P HA 0.322 nan 4.420 nan 0.000 0.281 64 P C -1.041 176.205 177.300 -0.089 0.000 1.252 64 P CA -0.548 62.472 63.100 -0.132 0.000 0.778 64 P CB 0.528 31.872 31.700 -0.593 0.000 0.895 65 F N 3.193 123.062 119.950 -0.135 0.000 2.332 65 F HA 0.224 4.772 4.527 0.035 0.000 0.368 65 F C 0.743 176.455 175.800 -0.146 0.000 1.110 65 F CA -0.874 57.031 58.000 -0.158 0.000 1.087 65 F CB 0.325 39.288 39.000 -0.061 0.000 1.235 65 F HN 0.287 nan 8.300 nan 0.000 0.470 66 Y N 3.454 123.537 120.300 -0.361 0.000 2.620 66 Y HA 0.364 4.917 4.550 0.005 0.000 0.330 66 Y C 0.246 176.154 175.900 0.013 0.000 1.186 66 Y CA -1.134 56.838 58.100 -0.213 0.000 1.467 66 Y CB 0.533 38.732 38.460 -0.436 0.000 1.262 66 Y HN 0.656 nan 8.280 nan 0.000 0.550 67 A N 7.531 130.036 122.820 -0.524 0.000 2.545 67 A HA 0.282 4.625 4.320 0.038 0.000 0.297 67 A C 1.286 178.348 177.584 -0.871 0.000 1.340 67 A CA 0.225 51.980 52.037 -0.469 0.000 1.016 67 A CB -0.828 18.051 19.000 -0.201 0.000 1.122 67 A HN 1.377 nan 8.150 nan 0.000 0.537 68 V N 3.198 122.820 119.914 -0.488 0.000 2.453 68 V HA -0.316 3.826 4.120 0.038 0.000 0.252 68 V C 2.139 178.107 176.094 -0.210 0.000 1.068 68 V CA 2.603 64.763 62.300 -0.233 0.000 1.070 68 V CB -0.729 31.117 31.823 0.038 0.000 0.664 68 V HN 0.954 nan 8.190 nan 0.000 0.461 69 K N -0.453 119.843 120.400 -0.172 0.000 2.360 69 K HA -0.175 4.168 4.320 0.038 0.000 0.201 69 K C 2.197 178.694 176.600 -0.171 0.000 1.046 69 K CA 1.638 57.861 56.287 -0.106 0.000 0.940 69 K CB -1.373 31.122 32.500 -0.009 0.000 0.748 69 K HN 0.534 nan 8.250 nan 0.000 0.465 70 C N 1.145 120.239 119.300 -0.343 0.000 2.429 70 C HA -0.059 4.423 4.460 0.038 0.000 0.277 70 C C 0.551 175.256 174.990 -0.475 0.000 1.262 70 C CA 1.232 59.841 59.018 -0.681 0.000 1.733 70 C CB -1.248 26.153 27.740 -0.566 0.000 2.010 70 C HN 0.814 nan 8.230 nan 0.000 0.483 71 N N -0.957 117.616 118.700 -0.211 0.000 3.392 71 N HA 0.074 4.837 4.740 0.038 0.000 0.223 71 N C -1.228 174.269 175.510 -0.023 0.000 1.137 71 N CA 0.160 53.104 53.050 -0.177 0.000 0.991 71 N CB 0.567 38.916 38.487 -0.230 0.000 1.602 71 N HN 0.387 nan 8.380 nan 0.000 0.702 72 D N 2.045 122.378 120.400 -0.112 0.000 2.593 72 D HA 0.007 4.669 4.640 0.038 0.000 0.241 72 D C -0.317 175.843 176.300 -0.233 0.000 1.257 72 D CA -0.238 53.681 54.000 -0.135 0.000 0.828 72 D CB 0.069 40.745 40.800 -0.206 0.000 1.049 72 D HN 0.511 nan 8.370 nan 0.000 0.490 73 D N 0.564 120.893 120.400 -0.119 0.000 2.533 73 D HA -0.194 4.469 4.640 0.038 0.000 0.236 73 D C 0.740 177.028 176.300 -0.020 0.000 1.137 73 D CA -0.106 53.888 54.000 -0.009 0.000 0.867 73 D CB 0.568 41.474 40.800 0.177 0.000 1.170 73 D HN 0.156 nan 8.370 nan 0.000 0.474 74 W N 3.790 125.096 121.300 0.011 0.000 2.321 74 W HA -0.204 4.481 4.660 0.042 0.000 0.306 74 W C 2.093 178.545 176.519 -0.111 0.000 1.217 74 W CA 0.641 57.953 57.345 -0.055 0.000 1.257 74 W CB -0.360 29.065 29.460 -0.058 0.000 1.145 74 W HN 0.530 nan 8.180 nan 0.000 0.509 75 R N 0.155 120.688 120.500 0.056 0.000 2.092 75 R HA -0.133 4.230 4.340 0.038 0.000 0.231 75 R C 2.264 178.522 176.300 -0.071 0.000 1.119 75 R CA 1.561 57.559 56.100 -0.170 0.000 0.970 75 R CB -1.547 28.344 30.300 -0.682 0.000 0.864 75 R HN 0.213 nan 8.270 nan 0.000 0.440 76 V N -0.573 119.352 119.914 0.019 0.000 2.548 76 V HA -0.095 4.048 4.120 0.038 0.000 0.249 76 V C 1.723 177.748 176.094 -0.115 0.000 1.055 76 V CA 1.451 63.729 62.300 -0.037 0.000 1.065 76 V CB -0.321 31.508 31.823 0.009 0.000 0.681 76 V HN 0.237 nan 8.190 nan 0.000 0.462 77 L N 1.038 122.220 121.223 -0.069 0.000 2.017 77 L HA 0.027 4.390 4.340 0.038 0.000 0.208 77 L C 2.878 179.728 176.870 -0.034 0.000 1.073 77 L CA 1.858 56.657 54.840 -0.068 0.000 0.745 77 L CB -1.344 40.618 42.059 -0.163 0.000 0.894 77 L HN 0.504 nan 8.230 nan 0.000 0.432 78 G N -0.826 107.962 108.800 -0.019 0.000 2.404 78 G HA2 -0.220 3.763 3.960 0.038 0.000 0.215 78 G HA3 -0.220 3.763 3.960 0.038 0.000 0.215 78 G C 1.564 176.430 174.900 -0.056 0.000 1.174 78 G CA 1.169 46.252 45.100 -0.029 0.000 0.780 78 G HN 0.264 nan 8.290 nan 0.000 0.537 79 T N 1.558 116.061 114.554 -0.086 0.000 2.665 79 T HA -0.112 4.260 4.350 0.038 0.000 0.268 79 T C 2.414 177.021 174.700 -0.155 0.000 1.035 79 T CA 1.218 63.252 62.100 -0.111 0.000 1.151 79 T CB -0.247 68.553 68.868 -0.113 0.000 0.862 79 T HN 0.156 nan 8.240 nan 0.000 0.438 80 L N 0.536 121.647 121.223 -0.188 0.000 2.141 80 L HA 0.005 4.368 4.340 0.038 0.000 0.209 80 L C 2.996 179.761 176.870 -0.174 0.000 1.094 80 L CA 0.947 55.588 54.840 -0.331 0.000 0.763 80 L CB -0.643 41.093 42.059 -0.539 0.000 0.908 80 L HN 0.226 nan 8.230 nan 0.000 0.437 81 A N 0.294 123.169 122.820 0.093 0.000 1.877 81 A HA -0.189 4.153 4.320 0.038 0.000 0.216 81 A C 2.573 180.146 177.584 -0.018 0.000 1.186 81 A CA 1.786 53.911 52.037 0.146 0.000 0.620 81 A CB -0.824 18.238 19.000 0.102 0.000 0.822 81 A HN 0.371 nan 8.150 nan 0.000 0.443 82 A N -0.168 122.621 122.820 -0.052 0.000 1.908 82 A HA -0.086 4.256 4.320 0.038 0.000 0.218 82 A C 1.996 179.523 177.584 -0.095 0.000 1.181 82 A CA 1.652 53.651 52.037 -0.064 0.000 0.627 82 A CB -0.721 18.242 19.000 -0.062 0.000 0.818 82 A HN 0.509 nan 8.150 nan 0.000 0.445 83 L N -1.062 120.056 121.223 -0.175 0.000 2.551 83 L HA 0.173 4.535 4.340 0.038 0.000 0.228 83 L C 1.568 178.317 176.870 -0.200 0.000 1.153 83 L CA 0.626 55.340 54.840 -0.209 0.000 0.851 83 L CB -0.470 41.348 42.059 -0.402 0.000 0.959 83 L HN 0.588 nan 8.230 nan 0.000 0.451 84 G N -0.533 108.152 108.800 -0.192 0.000 2.142 84 G HA2 -0.243 3.740 3.960 0.038 0.000 0.225 84 G HA3 -0.243 3.740 3.960 0.038 0.000 0.225 84 G C 0.347 175.098 174.900 -0.249 0.000 1.015 84 G CA 0.133 45.145 45.100 -0.146 0.000 0.716 84 G HN 0.204 nan 8.290 nan 0.000 0.508 85 T N 0.388 114.679 114.554 -0.439 0.000 2.903 85 T HA 0.500 4.873 4.350 0.038 0.000 0.314 85 T C 1.377 175.616 174.700 -0.769 0.000 1.078 85 T CA 0.920 62.631 62.100 -0.649 0.000 1.114 85 T CB 0.749 69.074 68.868 -0.905 0.000 0.987 85 T HN 1.089 nan 8.240 nan 0.000 0.548 86 G N 0.950 109.144 108.800 -1.011 0.000 2.547 86 G HA2 0.577 4.560 3.960 0.038 0.000 0.291 86 G HA3 0.577 4.560 3.960 0.038 0.000 0.291 86 G C -1.217 173.054 174.900 -1.048 0.000 1.211 86 G CA -0.520 43.794 45.100 -1.310 0.000 0.950 86 G HN 0.563 nan 8.290 nan 0.000 0.504 87 F N -0.759 119.125 119.950 -0.109 0.000 2.540 87 F HA 0.327 4.873 4.527 0.031 0.000 0.317 87 F C -0.374 175.580 175.800 0.257 0.000 1.104 87 F CA -0.849 57.206 58.000 0.092 0.000 0.913 87 F CB 2.559 41.590 39.000 0.050 0.000 1.170 87 F HN 0.357 nan 8.300 nan 0.000 0.450 88 D N 2.847 123.426 120.400 0.298 0.000 2.412 88 D HA 0.374 5.037 4.640 0.038 0.000 0.224 88 D C -1.154 175.230 176.300 0.139 0.000 1.093 88 D CA -0.042 54.078 54.000 0.200 0.000 0.850 88 D CB 0.629 41.488 40.800 0.099 0.000 1.046 88 D HN 0.412 nan 8.370 nan 0.000 0.507 89 C N 2.948 122.336 119.300 0.147 0.000 2.435 89 C HA 0.845 5.327 4.460 0.038 0.000 0.333 89 C C 1.269 176.330 174.990 0.119 0.000 1.202 89 C CA -0.459 58.607 59.018 0.080 0.000 1.830 89 C CB 1.039 28.793 27.740 0.023 0.000 2.326 89 C HN 0.807 nan 8.230 nan 0.000 0.507 90 A N 1.306 124.171 122.820 0.075 0.000 2.469 90 A HA 0.543 4.886 4.320 0.038 0.000 0.245 90 A C 0.551 178.260 177.584 0.208 0.000 1.221 90 A CA 0.374 52.512 52.037 0.168 0.000 0.946 90 A CB -0.017 19.025 19.000 0.071 0.000 1.049 90 A HN 1.062 nan 8.150 nan 0.000 0.529 91 S N -1.165 114.565 115.700 0.050 0.000 2.672 91 S HA 0.294 4.787 4.470 0.038 0.000 0.271 91 S C 0.460 175.031 174.600 -0.048 0.000 1.171 91 S CA -0.111 58.162 58.200 0.122 0.000 0.817 91 S CB 0.470 63.754 63.200 0.140 0.000 1.150 91 S HN 0.215 nan 8.310 nan 0.000 0.478 92 N N 1.147 119.818 118.700 -0.048 0.000 2.120 92 N HA -0.113 4.650 4.740 0.038 0.000 0.188 92 N C 1.343 176.660 175.510 -0.322 0.000 1.024 92 N CA 2.330 55.137 53.050 -0.407 0.000 0.852 92 N CB -1.763 36.153 38.487 -0.953 0.000 1.003 92 N HN 0.625 nan 8.380 nan 0.000 0.424 93 T N 1.291 115.709 114.554 -0.227 0.000 2.665 93 T HA -0.153 4.219 4.350 0.038 0.000 0.268 93 T C 1.574 176.205 174.700 -0.115 0.000 1.035 93 T CA 1.872 63.879 62.100 -0.155 0.000 1.151 93 T CB -0.232 68.573 68.868 -0.105 0.000 0.862 93 T HN 0.469 nan 8.240 nan 0.000 0.438 94 E N 0.427 120.569 120.200 -0.097 0.000 2.046 94 E HA -0.021 4.352 4.350 0.038 0.000 0.190 94 E C 2.299 178.855 176.600 -0.073 0.000 0.982 94 E CA 0.837 57.181 56.400 -0.093 0.000 0.800 94 E CB -0.306 29.352 29.700 -0.069 0.000 0.756 94 E HN 0.458 nan 8.360 nan 0.000 0.449 95 I N 1.702 122.234 120.570 -0.063 0.000 2.113 95 I HA -0.409 3.784 4.170 0.038 0.000 0.242 95 I C 2.607 178.765 176.117 0.068 0.000 1.057 95 I CA 1.652 62.957 61.300 0.009 0.000 1.314 95 I CB -0.474 37.561 38.000 0.060 0.000 1.022 95 I HN 0.172 nan 8.210 nan 0.000 0.408 96 Q N 0.047 119.902 119.800 0.091 0.000 2.020 96 Q HA -0.252 4.111 4.340 0.038 0.000 0.202 96 Q C 2.371 178.403 176.000 0.053 0.000 0.982 96 Q CA 1.574 57.440 55.803 0.105 0.000 0.838 96 Q CB -0.324 28.453 28.738 0.065 0.000 0.899 96 Q HN 0.419 nan 8.270 nan 0.000 0.423 97 R N 0.605 121.103 120.500 -0.004 0.000 2.097 97 R HA -0.193 4.170 4.340 0.038 0.000 0.236 97 R C 2.431 178.725 176.300 -0.010 0.000 1.135 97 R CA 1.907 58.003 56.100 -0.008 0.000 0.934 97 R CB -0.559 29.610 30.300 -0.218 0.000 0.846 97 R HN 0.329 nan 8.270 nan 0.000 0.431 98 V N 0.199 120.031 119.914 -0.136 0.000 2.490 98 V HA -0.180 3.963 4.120 0.038 0.000 0.250 98 V C 2.093 178.116 176.094 -0.118 0.000 1.061 98 V CA 1.669 63.824 62.300 -0.243 0.000 1.064 98 V CB -0.483 31.057 31.823 -0.472 0.000 0.670 98 V HN 0.339 nan 8.190 nan 0.000 0.461 99 R N 0.618 121.094 120.500 -0.040 0.000 2.081 99 R HA -0.038 4.325 4.340 0.038 0.000 0.235 99 R C 2.562 178.866 176.300 0.006 0.000 1.131 99 R CA 1.413 57.505 56.100 -0.013 0.000 0.960 99 R CB -1.248 29.053 30.300 0.002 0.000 0.856 99 R HN 0.647 nan 8.270 nan 0.000 0.436 100 G N 2.333 111.163 108.800 0.051 0.000 2.596 100 G HA2 -0.274 3.709 3.960 0.038 0.000 0.223 100 G HA3 -0.274 3.709 3.960 0.038 0.000 0.223 100 G C 1.330 176.252 174.900 0.036 0.000 1.120 100 G CA 1.430 46.576 45.100 0.077 0.000 0.752 100 G HN 0.549 nan 8.290 nan 0.000 0.596 101 I N -2.975 117.612 120.570 0.029 0.000 3.884 101 I HA 0.560 4.753 4.170 0.038 0.000 0.330 101 I C 1.272 177.365 176.117 -0.041 0.000 1.451 101 I CA 0.183 61.475 61.300 -0.013 0.000 1.165 101 I CB -0.104 37.907 38.000 0.019 0.000 1.097 101 I HN 0.172 nan 8.210 nan 0.000 0.404 102 G N 1.759 110.538 108.800 -0.034 0.000 2.198 102 G HA2 -0.222 3.760 3.960 0.038 0.000 0.260 102 G HA3 -0.222 3.760 3.960 0.038 0.000 0.260 102 G C 0.100 174.985 174.900 -0.024 0.000 1.025 102 G CA 0.240 45.323 45.100 -0.029 0.000 0.769 102 G HN 0.355 nan 8.290 nan 0.000 0.507 103 V N 2.900 122.791 119.914 -0.039 0.000 2.415 103 V HA 0.278 4.420 4.120 0.038 0.000 0.267 103 V C -0.497 175.603 176.094 0.010 0.000 1.042 103 V CA -0.930 61.365 62.300 -0.007 0.000 1.000 103 V CB 0.769 32.568 31.823 -0.040 0.000 1.015 103 V HN 0.374 nan 8.190 nan 0.000 0.478 104 P HA 0.087 nan 4.420 nan 0.000 0.270 104 P C -2.220 175.111 177.300 0.050 0.000 1.221 104 P CA -1.164 61.952 63.100 0.028 0.000 0.788 104 P CB 0.132 31.851 31.700 0.032 0.000 0.904 105 P HA -0.161 nan 4.420 nan 0.000 0.215 105 P C 1.158 178.525 177.300 0.111 0.000 1.153 105 P CA 1.610 64.751 63.100 0.067 0.000 0.853 105 P CB -0.175 31.553 31.700 0.046 0.000 0.788 106 E N -0.077 120.187 120.200 0.106 0.000 2.331 106 E HA -0.142 4.231 4.350 0.038 0.000 0.199 106 E C 1.305 178.025 176.600 0.201 0.000 1.008 106 E CA 0.954 57.438 56.400 0.141 0.000 0.843 106 E CB -0.720 29.049 29.700 0.115 0.000 0.761 106 E HN 0.347 nan 8.360 nan 0.000 0.507 107 K N 0.308 120.808 120.400 0.168 0.000 2.437 107 K HA 0.206 4.549 4.320 0.038 0.000 0.198 107 K C -0.146 176.624 176.600 0.283 0.000 1.024 107 K CA 0.098 56.465 56.287 0.134 0.000 1.148 107 K CB 0.372 32.888 32.500 0.027 0.000 0.860 107 K HN 0.158 nan 8.250 nan 0.000 0.515 108 I N 1.716 122.503 120.570 0.362 0.000 2.406 108 I HA 0.302 4.495 4.170 0.038 0.000 0.290 108 I C -0.276 176.055 176.117 0.356 0.000 0.999 108 I CA -0.841 60.689 61.300 0.384 0.000 1.124 108 I CB 1.739 39.876 38.000 0.229 0.000 1.289 108 I HN -0.135 nan 8.210 nan 0.000 0.441 109 I N 6.126 126.888 120.570 0.320 0.000 2.331 109 I HA 0.107 4.300 4.170 0.038 0.000 0.292 109 I C -0.540 175.688 176.117 0.185 0.000 0.998 109 I CA -0.620 60.735 61.300 0.091 0.000 1.267 109 I CB 1.092 38.962 38.000 -0.217 0.000 1.386 109 I HN 0.501 nan 8.210 nan 0.000 0.476 110 Y N 7.382 127.699 120.300 0.028 0.000 2.736 110 Y HA 0.436 5.008 4.550 0.036 0.000 0.339 110 Y C 0.443 176.333 175.900 -0.016 0.000 1.301 110 Y CA -1.932 56.190 58.100 0.036 0.000 1.676 110 Y CB 0.077 38.576 38.460 0.066 0.000 1.725 110 Y HN 0.570 nan 8.280 nan 0.000 0.466 111 A N 4.664 127.561 122.820 0.128 0.000 3.135 111 A HA 0.156 4.499 4.320 0.038 0.000 0.253 111 A C 0.192 177.696 177.584 -0.134 0.000 1.638 111 A CA -0.371 51.634 52.037 -0.054 0.000 1.295 111 A CB -1.079 17.876 19.000 -0.075 0.000 1.106 111 A HN 0.797 nan 8.150 nan 0.000 0.648 112 N N 1.128 119.717 118.700 -0.185 0.000 2.483 112 N HA 0.367 5.130 4.740 0.038 0.000 0.267 112 N C -2.042 173.276 175.510 -0.320 0.000 0.998 112 N CA -2.066 50.826 53.050 -0.263 0.000 0.918 112 N CB 1.988 40.422 38.487 -0.089 0.000 1.215 112 N HN 0.011 nan 8.380 nan 0.000 0.500 113 P HA -0.008 nan 4.420 nan 0.000 0.218 113 P C -0.298 176.967 177.300 -0.059 0.000 1.149 113 P CA 0.658 63.634 63.100 -0.207 0.000 0.817 113 P CB 0.141 31.706 31.700 -0.225 0.000 0.785 114 C N 1.533 120.836 119.300 0.005 0.000 2.357 114 C HA 0.387 4.869 4.460 0.038 0.000 0.300 114 C C 0.376 175.375 174.990 0.014 0.000 1.074 114 C CA -0.936 58.127 59.018 0.074 0.000 1.566 114 C CB -0.950 26.906 27.740 0.194 0.000 1.791 114 C HN 0.096 nan 8.230 nan 0.000 0.415 115 K N 1.630 122.009 120.400 -0.035 0.000 2.172 115 K HA 0.325 4.668 4.320 0.038 0.000 0.276 115 K C 0.151 176.755 176.600 0.006 0.000 1.013 115 K CA -0.168 56.105 56.287 -0.022 0.000 0.913 115 K CB 1.141 33.597 32.500 -0.072 0.000 1.055 115 K HN 0.656 nan 8.250 nan 0.000 0.461 116 Q N 2.438 122.211 119.800 -0.044 0.000 2.349 116 Q HA -0.060 4.303 4.340 0.038 0.000 0.287 116 Q C 1.001 177.069 176.000 0.113 0.000 1.044 116 Q CA 0.039 55.838 55.803 -0.007 0.000 0.918 116 Q CB 0.584 29.257 28.738 -0.108 0.000 1.242 116 Q HN 0.729 nan 8.270 nan 0.000 0.405 117 I N 1.847 122.478 120.570 0.101 0.000 2.315 117 I HA -0.211 3.982 4.170 0.038 0.000 0.248 117 I C 1.735 177.948 176.117 0.160 0.000 1.117 117 I CA 2.123 63.491 61.300 0.113 0.000 1.404 117 I CB -0.309 37.738 38.000 0.078 0.000 1.071 117 I HN 0.719 nan 8.210 nan 0.000 0.419 118 S N -0.319 115.490 115.700 0.182 0.000 2.423 118 S HA -0.211 4.282 4.470 0.038 0.000 0.231 118 S C 1.894 176.637 174.600 0.238 0.000 1.014 118 S CA 1.261 59.569 58.200 0.181 0.000 0.965 118 S CB -1.070 62.215 63.200 0.143 0.000 0.785 118 S HN 0.642 nan 8.310 nan 0.000 0.495 119 H N 1.871 121.024 119.070 0.138 0.000 2.389 119 H HA 0.210 4.788 4.556 0.037 0.000 0.299 119 H C 1.982 177.500 175.328 0.318 0.000 1.081 119 H CA 1.442 57.611 56.048 0.202 0.000 1.345 119 H CB -0.482 29.410 29.762 0.217 0.000 1.393 119 H HN 0.397 nan 8.280 nan 0.000 0.520 120 I N 0.081 120.894 120.570 0.404 0.000 2.208 120 I HA -0.295 3.898 4.170 0.038 0.000 0.245 120 I C 2.600 178.874 176.117 0.261 0.000 1.097 120 I CA 1.300 62.816 61.300 0.361 0.000 1.363 120 I CB -0.376 37.763 38.000 0.232 0.000 1.051 120 I HN 0.187 nan 8.210 nan 0.000 0.413 121 R N 0.379 120.992 120.500 0.189 0.000 2.083 121 R HA -0.263 4.100 4.340 0.038 0.000 0.237 121 R C 2.571 178.919 176.300 0.080 0.000 1.137 121 R CA 1.957 58.116 56.100 0.097 0.000 0.951 121 R CB -0.523 29.829 30.300 0.087 0.000 0.851 121 R HN 0.294 nan 8.270 nan 0.000 0.434 122 Y N 0.593 120.896 120.300 0.006 0.000 2.097 122 Y HA -0.266 4.306 4.550 0.037 0.000 0.282 122 Y C 2.145 178.031 175.900 -0.024 0.000 1.152 122 Y CA 1.804 59.880 58.100 -0.040 0.000 1.136 122 Y CB -0.652 37.748 38.460 -0.101 0.000 0.975 122 Y HN 0.203 nan 8.280 nan 0.000 0.498 123 A N 0.676 123.563 122.820 0.111 0.000 1.908 123 A HA -0.244 4.099 4.320 0.038 0.000 0.218 123 A C 2.437 179.991 177.584 -0.049 0.000 1.181 123 A CA 1.925 53.986 52.037 0.041 0.000 0.627 123 A CB -0.928 18.264 19.000 0.320 0.000 0.818 123 A HN 0.564 nan 8.150 nan 0.000 0.445 124 R N -0.208 120.207 120.500 -0.141 0.000 2.091 124 R HA -0.189 4.174 4.340 0.038 0.000 0.238 124 R C 0.781 176.898 176.300 -0.305 0.000 1.136 124 R CA 1.989 57.761 56.100 -0.547 0.000 0.959 124 R CB -0.460 29.334 30.300 -0.843 0.000 0.856 124 R HN 0.415 nan 8.270 nan 0.000 0.437 125 D N -0.211 120.037 120.400 -0.254 0.000 2.371 125 D HA -0.022 4.641 4.640 0.038 0.000 0.221 125 D C 0.777 176.902 176.300 -0.292 0.000 0.986 125 D CA 0.768 54.626 54.000 -0.236 0.000 0.899 125 D CB 0.339 41.027 40.800 -0.186 0.000 0.902 125 D HN 0.201 nan 8.370 nan 0.000 0.530 126 S N -1.100 114.390 115.700 -0.351 0.000 2.554 126 S HA 0.386 4.879 4.470 0.038 0.000 0.226 126 S C 1.615 176.130 174.600 -0.141 0.000 0.980 126 S CA 0.147 58.160 58.200 -0.311 0.000 0.939 126 S CB 1.269 64.193 63.200 -0.461 0.000 0.832 126 S HN 0.354 nan 8.310 nan 0.000 0.486 127 G N 1.165 109.911 108.800 -0.090 0.000 2.194 127 G HA2 -0.250 3.732 3.960 0.038 0.000 0.236 127 G HA3 -0.250 3.732 3.960 0.038 0.000 0.236 127 G C 0.095 175.027 174.900 0.054 0.000 0.987 127 G CA -0.123 44.970 45.100 -0.012 0.000 0.635 127 G HN 0.432 nan 8.290 nan 0.000 0.520 128 V N 1.891 121.844 119.914 0.066 0.000 2.427 128 V HA 0.396 4.539 4.120 0.038 0.000 0.268 128 V C 0.520 176.770 176.094 0.260 0.000 1.046 128 V CA 0.581 62.968 62.300 0.145 0.000 0.970 128 V CB 1.440 33.338 31.823 0.125 0.000 1.001 128 V HN 0.267 nan 8.190 nan 0.000 0.476 129 D N 2.772 123.286 120.400 0.190 0.000 2.474 129 D HA 0.127 4.790 4.640 0.038 0.000 0.213 129 D C 0.201 176.498 176.300 -0.005 0.000 1.120 129 D CA 0.363 54.431 54.000 0.115 0.000 0.836 129 D CB 1.288 42.156 40.800 0.114 0.000 1.019 129 D HN 0.361 nan 8.370 nan 0.000 0.507 130 V N 2.531 122.471 119.914 0.044 0.000 2.333 130 V HA 0.365 4.508 4.120 0.038 0.000 0.274 130 V C 0.240 176.336 176.094 0.003 0.000 1.028 130 V CA -0.090 62.207 62.300 -0.005 0.000 0.851 130 V CB 1.130 32.945 31.823 -0.014 0.000 1.000 130 V HN -0.071 nan 8.190 nan 0.000 0.456 131 M N 3.537 123.104 119.600 -0.055 0.000 2.777 131 M HA 0.622 5.125 4.480 0.038 0.000 0.307 131 M C 0.301 176.557 176.300 -0.073 0.000 1.228 131 M CA -0.554 54.689 55.300 -0.095 0.000 0.871 131 M CB 2.575 35.061 32.600 -0.189 0.000 1.721 131 M HN 0.668 nan 8.290 nan 0.000 0.487 132 T N -1.381 113.113 114.554 -0.099 0.000 2.919 132 T HA 0.899 5.271 4.350 0.038 0.000 0.282 132 T C -0.753 173.999 174.700 0.087 0.000 1.020 132 T CA -0.658 61.428 62.100 -0.024 0.000 0.994 132 T CB 1.612 70.401 68.868 -0.132 0.000 1.180 132 T HN 0.695 nan 8.240 nan 0.000 0.566 133 F N -1.112 118.750 119.950 -0.147 0.000 2.773 133 F HA 0.635 5.185 4.527 0.038 0.000 0.314 133 F C -1.417 174.343 175.800 -0.067 0.000 1.160 133 F CA -0.921 57.013 58.000 -0.111 0.000 0.920 133 F CB 1.152 40.087 39.000 -0.109 0.000 1.323 133 F HN 0.637 nan 8.300 nan 0.000 0.457 134 D N -0.068 120.259 120.400 -0.122 0.000 2.602 134 D HA 0.322 4.985 4.640 0.038 0.000 0.265 134 D C -0.329 175.957 176.300 -0.024 0.000 1.454 134 D CA 0.317 54.190 54.000 -0.211 0.000 0.795 134 D CB 0.186 40.945 40.800 -0.069 0.000 1.140 134 D HN 1.164 nan 8.370 nan 0.000 0.486 135 C N -1.892 117.514 119.300 0.177 0.000 3.216 135 C HA 0.670 5.153 4.460 0.038 0.000 0.346 135 C C 1.245 176.380 174.990 0.241 0.000 1.384 135 C CA -0.133 58.998 59.018 0.190 0.000 1.208 135 C CB 1.005 28.824 27.740 0.131 0.000 1.483 135 C HN 0.132 nan 8.230 nan 0.000 0.453 136 V N 0.209 120.211 119.914 0.148 0.000 2.825 136 V HA 0.153 4.296 4.120 0.038 0.000 0.246 136 V C 1.715 177.830 176.094 0.035 0.000 1.068 136 V CA 2.526 64.866 62.300 0.066 0.000 1.088 136 V CB -0.687 31.140 31.823 0.006 0.000 0.733 136 V HN 0.951 nan 8.190 nan 0.000 0.468 137 D N 0.973 121.411 120.400 0.063 0.000 2.149 137 D HA -0.278 4.384 4.640 0.038 0.000 0.194 137 D C 1.991 178.307 176.300 0.026 0.000 1.001 137 D CA 1.941 55.967 54.000 0.044 0.000 0.849 137 D CB -0.184 40.649 40.800 0.055 0.000 0.939 137 D HN 0.623 nan 8.370 nan 0.000 0.449 138 E N 0.142 120.367 120.200 0.042 0.000 2.150 138 E HA -0.057 4.316 4.350 0.038 0.000 0.193 138 E C 1.889 178.451 176.600 -0.062 0.000 0.985 138 E CA 0.490 56.900 56.400 0.016 0.000 0.814 138 E CB -0.125 29.619 29.700 0.072 0.000 0.752 138 E HN 0.296 nan 8.360 nan 0.000 0.466 139 L N 0.471 121.622 121.223 -0.119 0.000 2.056 139 L HA -0.165 4.198 4.340 0.038 0.000 0.207 139 L C 2.237 179.031 176.870 -0.128 0.000 1.078 139 L CA 1.527 56.227 54.840 -0.232 0.000 0.749 139 L CB -0.483 41.388 42.059 -0.313 0.000 0.901 139 L HN 0.252 nan 8.230 nan 0.000 0.433 140 E N 0.160 120.318 120.200 -0.070 0.000 2.077 140 E HA -0.248 4.124 4.350 0.038 0.000 0.193 140 E C 2.126 178.711 176.600 -0.024 0.000 0.989 140 E CA 1.001 57.379 56.400 -0.038 0.000 0.800 140 E CB -0.087 29.605 29.700 -0.014 0.000 0.746 140 E HN 0.406 nan 8.360 nan 0.000 0.452 141 K N 0.661 121.051 120.400 -0.017 0.000 2.044 141 K HA -0.169 4.174 4.320 0.038 0.000 0.210 141 K C 2.224 178.821 176.600 -0.004 0.000 1.049 141 K CA 1.467 57.754 56.287 -0.001 0.000 0.927 141 K CB -0.128 32.376 32.500 0.007 0.000 0.713 141 K HN -0.010 nan 8.250 nan 0.000 0.443 142 V N 0.886 120.775 119.914 -0.043 0.000 2.379 142 V HA -0.218 3.925 4.120 0.038 0.000 0.245 142 V C 2.288 178.369 176.094 -0.022 0.000 1.044 142 V CA 1.795 64.069 62.300 -0.043 0.000 1.036 142 V CB -0.615 31.131 31.823 -0.128 0.000 0.664 142 V HN 0.377 nan 8.190 nan 0.000 0.453 143 A N 0.083 122.875 122.820 -0.047 0.000 1.903 143 A HA -0.295 4.048 4.320 0.038 0.000 0.219 143 A C 2.135 179.721 177.584 0.004 0.000 1.191 143 A CA 2.289 54.311 52.037 -0.025 0.000 0.638 143 A CB -0.500 18.480 19.000 -0.033 0.000 0.823 143 A HN 0.428 nan 8.150 nan 0.000 0.451 144 K N -0.896 119.509 120.400 0.008 0.000 2.366 144 K HA 0.070 4.413 4.320 0.038 0.000 0.198 144 K C 1.358 177.978 176.600 0.034 0.000 1.044 144 K CA 1.512 57.810 56.287 0.019 0.000 0.973 144 K CB -0.347 32.163 32.500 0.016 0.000 0.767 144 K HN 0.560 nan 8.250 nan 0.000 0.475 145 T N -2.239 112.347 114.554 0.053 0.000 2.964 145 T HA 0.089 4.461 4.350 0.038 0.000 0.250 145 T C -0.148 174.621 174.700 0.116 0.000 0.982 145 T CA -0.127 62.017 62.100 0.072 0.000 0.959 145 T CB 0.349 69.267 68.868 0.084 0.000 1.141 145 T HN 0.288 nan 8.240 nan 0.000 0.494 146 H N 1.419 120.493 119.070 0.007 0.000 2.600 146 H HA 0.228 4.806 4.556 0.037 0.000 0.224 146 H C -2.344 172.980 175.328 -0.007 0.000 1.413 146 H CA -1.740 54.313 56.048 0.009 0.000 1.401 146 H CB 1.462 31.238 29.762 0.023 0.000 1.772 146 H HN -0.035 nan 8.280 nan 0.000 0.528 147 P HA -0.070 nan 4.420 nan 0.000 0.233 147 P C 0.598 177.928 177.300 0.050 0.000 1.167 147 P CA 0.643 63.782 63.100 0.065 0.000 0.770 147 P CB 0.322 32.049 31.700 0.045 0.000 0.837 148 K N -0.623 119.840 120.400 0.104 0.000 2.440 148 K HA 0.345 4.688 4.320 0.038 0.000 0.206 148 K C 0.759 177.354 176.600 -0.008 0.000 1.025 148 K CA -0.382 55.938 56.287 0.055 0.000 1.135 148 K CB 0.641 33.189 32.500 0.080 0.000 0.856 148 K HN 0.005 nan 8.250 nan 0.000 0.502 149 A N 1.646 124.369 122.820 -0.163 0.000 2.483 149 A HA 0.109 4.452 4.320 0.038 0.000 0.238 149 A C -0.166 177.304 177.584 -0.190 0.000 1.070 149 A CA 0.081 51.873 52.037 -0.408 0.000 0.770 149 A CB 0.122 18.659 19.000 -0.772 0.000 1.008 149 A HN 0.103 nan 8.150 nan 0.000 0.497 150 K N 2.066 122.391 120.400 -0.125 0.000 2.284 150 K HA 0.291 4.634 4.320 0.038 0.000 0.287 150 K C -0.461 176.093 176.600 -0.076 0.000 1.081 150 K CA 0.261 56.514 56.287 -0.057 0.000 0.910 150 K CB 0.591 33.094 32.500 0.005 0.000 1.088 150 K HN 0.591 nan 8.250 nan 0.000 0.478 151 M N 3.361 122.916 119.600 -0.075 0.000 2.157 151 M HA 0.252 4.755 4.480 0.038 0.000 0.354 151 M C -0.537 175.811 176.300 0.080 0.000 1.170 151 M CA -0.822 54.457 55.300 -0.035 0.000 1.060 151 M CB 1.276 33.758 32.600 -0.196 0.000 1.615 151 M HN 0.156 nan 8.290 nan 0.000 0.460 152 V N 5.020 124.990 119.914 0.094 0.000 2.427 152 V HA 0.364 4.507 4.120 0.038 0.000 0.286 152 V C -0.296 175.774 176.094 -0.040 0.000 1.034 152 V CA -0.914 61.393 62.300 0.012 0.000 0.893 152 V CB 1.800 33.580 31.823 -0.072 0.000 0.982 152 V HN 0.713 nan 8.190 nan 0.000 0.452 153 L N 6.180 127.284 121.223 -0.198 0.000 2.265 153 L HA 0.554 4.917 4.340 0.038 0.000 0.288 153 L C 0.058 176.697 176.870 -0.386 0.000 1.058 153 L CA 0.062 54.520 54.840 -0.636 0.000 0.809 153 L CB 0.864 42.621 42.059 -0.502 0.000 1.179 153 L HN 0.744 nan 8.230 nan 0.000 0.429 154 R N 6.679 126.928 120.500 -0.418 0.000 2.346 154 R HA 0.683 5.046 4.340 0.038 0.000 0.311 154 R C -0.908 175.323 176.300 -0.115 0.000 0.983 154 R CA -0.678 55.309 56.100 -0.188 0.000 0.880 154 R CB 0.935 31.128 30.300 -0.177 0.000 1.100 154 R HN 0.852 nan 8.270 nan 0.000 0.453 155 I N 1.056 121.626 120.570 -0.000 0.000 2.562 155 I HA 0.462 4.654 4.170 0.038 0.000 0.301 155 I C 0.047 176.185 176.117 0.034 0.000 1.003 155 I CA -1.004 60.298 61.300 0.004 0.000 1.127 155 I CB 2.166 40.179 38.000 0.022 0.000 1.304 155 I HN 0.768 nan 8.210 nan 0.000 0.446 156 S N 3.714 119.418 115.700 0.006 0.000 2.587 156 S HA 0.401 4.894 4.470 0.038 0.000 0.260 156 S C 0.125 174.711 174.600 -0.023 0.000 1.353 156 S CA -0.203 58.002 58.200 0.009 0.000 0.995 156 S CB 1.351 64.545 63.200 -0.009 0.000 0.912 156 S HN 0.882 nan 8.310 nan 0.000 0.568 167 S N -0.641 115.084 115.700 0.042 0.000 2.556 167 S HA 0.501 4.994 4.470 0.038 0.000 0.280 167 S C 0.189 174.778 174.600 -0.018 0.000 1.141 167 S CA 0.044 58.249 58.200 0.009 0.000 0.883 167 S CB 2.070 65.278 63.200 0.013 0.000 1.103 167 S HN 0.988 nan 8.310 nan 0.000 0.453 168 V N 2.496 122.382 119.914 -0.046 0.000 2.490 168 V HA -0.127 4.016 4.120 0.038 0.000 0.250 168 V C 2.250 178.269 176.094 -0.124 0.000 1.061 168 V CA 2.495 64.754 62.300 -0.068 0.000 1.064 168 V CB -0.693 31.090 31.823 -0.067 0.000 0.670 168 V HN 1.000 nan 8.190 nan 0.000 0.461 169 K N -1.105 119.174 120.400 -0.202 0.000 2.025 169 K HA -0.009 4.334 4.320 0.038 0.000 0.207 169 K C 0.226 176.488 176.600 -0.563 0.000 1.049 169 K CA 1.087 57.099 56.287 -0.458 0.000 0.933 169 K CB -0.035 32.077 32.500 -0.648 0.000 0.714 169 K HN 0.508 nan 8.250 nan 0.000 0.438 170 F N -0.672 119.261 119.950 -0.028 0.000 2.577 170 F HA 0.472 5.021 4.527 0.037 0.000 0.318 170 F C -0.113 175.667 175.800 -0.034 0.000 1.065 170 F CA -0.350 57.629 58.000 -0.036 0.000 0.929 170 F CB 2.702 41.675 39.000 -0.046 0.000 1.237 170 F HN 0.211 nan 8.300 nan 0.000 0.468 171 G N 1.453 110.363 108.800 0.184 0.000 3.444 171 G HA2 0.335 4.318 3.960 0.038 0.000 0.685 171 G HA3 0.335 4.318 3.960 0.038 0.000 0.685 171 G C -1.042 173.867 174.900 0.015 0.000 1.145 171 G CA -0.835 44.303 45.100 0.064 0.000 0.973 171 G HN 1.044 nan 8.290 nan 0.000 0.525 172 A N 3.336 126.135 122.820 -0.035 0.000 2.520 172 A HA 0.588 4.931 4.320 0.038 0.000 0.245 172 A C 0.980 178.549 177.584 -0.024 0.000 1.072 172 A CA 0.169 52.186 52.037 -0.033 0.000 0.761 172 A CB 0.376 19.329 19.000 -0.078 0.000 1.004 172 A HN 0.712 nan 8.150 nan 0.000 0.499 173 K N 1.280 121.669 120.400 -0.019 0.000 2.440 173 K HA 0.021 4.364 4.320 0.038 0.000 0.270 173 K C 1.530 178.105 176.600 -0.040 0.000 0.980 173 K CA 0.471 56.738 56.287 -0.033 0.000 0.953 173 K CB 0.996 33.477 32.500 -0.032 0.000 0.925 173 K HN 0.784 nan 8.250 nan 0.000 0.497 174 V N 0.987 120.857 119.914 -0.073 0.000 2.719 174 V HA -0.139 4.004 4.120 0.038 0.000 0.252 174 V C 1.240 177.274 176.094 -0.099 0.000 1.065 174 V CA 1.230 63.473 62.300 -0.095 0.000 1.086 174 V CB -0.268 31.458 31.823 -0.162 0.000 0.700 174 V HN 0.651 nan 8.190 nan 0.000 0.467 175 E N 1.555 121.698 120.200 -0.095 0.000 2.169 175 E HA -0.225 4.148 4.350 0.038 0.000 0.202 175 E C 1.582 178.184 176.600 0.003 0.000 1.016 175 E CA 2.090 58.456 56.400 -0.057 0.000 0.817 175 E CB -0.462 29.207 29.700 -0.052 0.000 0.736 175 E HN 0.772 nan 8.360 nan 0.000 0.462 176 D N -1.600 118.816 120.400 0.026 0.000 2.369 176 D HA 0.087 4.750 4.640 0.038 0.000 0.211 176 D C 1.027 177.409 176.300 0.136 0.000 1.077 176 D CA 0.001 54.057 54.000 0.094 0.000 0.842 176 D CB -0.194 40.662 40.800 0.093 0.000 0.947 176 D HN 0.187 nan 8.370 nan 0.000 0.509 177 C N 0.464 119.814 119.300 0.085 0.000 2.466 177 C HA -0.010 4.472 4.460 0.038 0.000 0.278 177 C C 2.667 177.724 174.990 0.113 0.000 1.288 177 C CA 0.273 59.338 59.018 0.078 0.000 1.722 177 C CB -0.469 27.305 27.740 0.058 0.000 2.017 177 C HN 0.356 nan 8.230 nan 0.000 0.488 178 R N 0.135 120.724 120.500 0.148 0.000 2.083 178 R HA -0.198 4.165 4.340 0.038 0.000 0.237 178 R C 2.126 178.532 176.300 0.176 0.000 1.137 178 R CA 2.074 58.271 56.100 0.162 0.000 0.951 178 R CB -0.579 29.826 30.300 0.174 0.000 0.851 178 R HN 0.547 nan 8.270 nan 0.000 0.434 179 F N 0.958 120.945 119.950 0.062 0.000 2.146 179 F HA -0.110 4.439 4.527 0.037 0.000 0.298 179 F C 1.833 177.674 175.800 0.069 0.000 1.096 179 F CA 1.351 59.387 58.000 0.060 0.000 1.275 179 F CB -0.294 38.732 39.000 0.044 0.000 1.008 179 F HN -0.019 nan 8.300 nan 0.000 0.480 180 I N 0.367 120.931 120.570 -0.010 0.000 2.118 180 I HA -0.372 3.821 4.170 0.038 0.000 0.241 180 I C 2.395 178.456 176.117 -0.092 0.000 1.070 180 I CA 1.775 63.030 61.300 -0.075 0.000 1.327 180 I CB -0.576 37.476 38.000 0.087 0.000 1.034 180 I HN 0.206 nan 8.210 nan 0.000 0.405 181 L N -0.108 121.097 121.223 -0.030 0.000 2.141 181 L HA -0.182 4.180 4.340 0.038 0.000 0.209 181 L C 2.437 179.367 176.870 0.100 0.000 1.094 181 L CA 1.207 56.021 54.840 -0.043 0.000 0.763 181 L CB -0.541 41.499 42.059 -0.033 0.000 0.908 181 L HN 0.256 nan 8.230 nan 0.000 0.437 182 E N -0.370 119.857 120.200 0.045 0.000 2.031 182 E HA -0.244 4.129 4.350 0.038 0.000 0.193 182 E C 2.239 178.802 176.600 -0.061 0.000 0.994 182 E CA 1.040 57.458 56.400 0.029 0.000 0.800 182 E CB -0.100 29.608 29.700 0.013 0.000 0.752 182 E HN 0.432 nan 8.360 nan 0.000 0.447 183 Q N 0.266 119.912 119.800 -0.256 0.000 2.152 183 Q HA -0.200 4.163 4.340 0.038 0.000 0.206 183 Q C 2.275 178.209 176.000 -0.111 0.000 0.985 183 Q CA 1.503 57.155 55.803 -0.252 0.000 0.863 183 Q CB -0.418 28.040 28.738 -0.467 0.000 0.904 183 Q HN 0.304 nan 8.270 nan 0.000 0.422 184 A N 1.335 124.116 122.820 -0.066 0.000 1.902 184 A HA -0.210 4.133 4.320 0.038 0.000 0.217 184 A C 2.168 179.831 177.584 0.132 0.000 1.181 184 A CA 1.889 53.906 52.037 -0.033 0.000 0.623 184 A CB -0.351 18.568 19.000 -0.137 0.000 0.818 184 A HN 0.180 nan 8.150 nan 0.000 0.443 185 K N 0.722 121.290 120.400 0.281 0.000 2.057 185 K HA -0.133 4.210 4.320 0.038 0.000 0.207 185 K C 1.857 178.479 176.600 0.036 0.000 1.049 185 K CA 1.896 58.286 56.287 0.171 0.000 0.931 185 K CB -0.222 32.327 32.500 0.082 0.000 0.714 185 K HN 0.499 nan 8.250 nan 0.000 0.440 186 K N 0.236 120.643 120.400 0.011 0.000 2.097 186 K HA -0.096 4.247 4.320 0.038 0.000 0.206 186 K C 2.002 178.594 176.600 -0.013 0.000 1.049 186 K CA 1.247 57.527 56.287 -0.011 0.000 0.933 186 K CB -0.258 32.230 32.500 -0.020 0.000 0.717 186 K HN 0.220 nan 8.250 nan 0.000 0.442 187 L N 0.916 122.128 121.223 -0.019 0.000 2.599 187 L HA 0.004 4.366 4.340 0.038 0.000 0.230 187 L C 0.187 177.047 176.870 -0.017 0.000 1.141 187 L CA -0.026 54.797 54.840 -0.029 0.000 0.877 187 L CB -0.706 41.317 42.059 -0.060 0.000 1.009 187 L HN 0.294 nan 8.230 nan 0.000 0.447 188 N N -0.002 118.702 118.700 0.007 0.000 2.747 188 N HA -0.196 4.567 4.740 0.038 0.000 0.249 188 N C -0.164 175.362 175.510 0.027 0.000 1.107 188 N CA 0.209 53.266 53.050 0.012 0.000 0.707 188 N CB -0.810 37.674 38.487 -0.006 0.000 1.054 188 N HN 0.041 nan 8.380 nan 0.000 0.555 189 I N 0.682 121.276 120.570 0.041 0.000 2.648 189 I HA 0.014 4.207 4.170 0.038 0.000 0.284 189 I C 0.856 177.028 176.117 0.093 0.000 1.153 189 I CA 0.215 61.510 61.300 -0.008 0.000 1.426 189 I CB 0.603 38.514 38.000 -0.150 0.000 1.381 189 I HN 0.218 nan 8.210 nan 0.000 0.571 190 D N 6.499 126.916 120.400 0.028 0.000 2.517 190 D HA 0.127 4.790 4.640 0.038 0.000 0.220 190 D C -0.385 175.940 176.300 0.042 0.000 1.158 190 D CA -0.234 53.818 54.000 0.086 0.000 0.992 190 D CB 0.147 40.977 40.800 0.051 0.000 1.058 190 D HN 0.119 nan 8.370 nan 0.000 0.516 191 V N 3.468 123.401 119.914 0.032 0.000 2.446 191 V HA 0.113 4.256 4.120 0.038 0.000 0.276 191 V C 1.633 177.702 176.094 -0.043 0.000 1.030 191 V CA 0.691 62.930 62.300 -0.102 0.000 1.033 191 V CB 0.760 32.314 31.823 -0.449 0.000 0.993 191 V HN 0.695 nan 8.190 nan 0.000 0.477 192 T N 0.916 115.433 114.554 -0.062 0.000 3.132 192 T HA 0.592 4.965 4.350 0.038 0.000 0.274 192 T C 0.469 175.021 174.700 -0.245 0.000 1.011 192 T CA 0.287 62.321 62.100 -0.111 0.000 0.899 192 T CB 0.407 69.232 68.868 -0.072 0.000 1.089 192 T HN 1.079 nan 8.240 nan 0.000 0.543 193 G N 0.155 108.844 108.800 -0.184 0.000 2.321 193 G HA2 0.479 4.462 3.960 0.038 0.000 0.296 193 G HA3 0.479 4.462 3.960 0.038 0.000 0.296 193 G C -2.198 172.681 174.900 -0.034 0.000 1.287 193 G CA -0.312 44.710 45.100 -0.131 0.000 0.846 193 G HN 0.321 nan 8.290 nan 0.000 0.508 194 V N 0.399 120.380 119.914 0.113 0.000 2.962 194 V HA 0.902 5.045 4.120 0.038 0.000 0.313 194 V C -0.009 176.110 176.094 0.041 0.000 1.099 194 V CA 0.069 62.433 62.300 0.106 0.000 0.971 194 V CB 1.923 33.917 31.823 0.284 0.000 1.028 194 V HN 1.739 nan 8.190 nan 0.000 0.430 195 S N 2.905 118.602 115.700 -0.004 0.000 2.570 195 S HA 0.923 5.415 4.470 0.038 0.000 0.270 195 S C -1.143 173.448 174.600 -0.015 0.000 1.149 195 S CA -0.676 57.453 58.200 -0.117 0.000 0.837 195 S CB 2.291 65.391 63.200 -0.167 0.000 1.124 195 S HN 1.203 nan 8.310 nan 0.000 0.465 196 F N -1.211 118.730 119.950 -0.016 0.000 2.869 196 F HA 0.770 5.320 4.527 0.038 0.000 0.325 196 F C -0.819 174.995 175.800 0.023 0.000 1.184 196 F CA -0.882 57.105 58.000 -0.021 0.000 0.951 196 F CB 1.163 40.129 39.000 -0.056 0.000 1.421 196 F HN 0.924 nan 8.300 nan 0.000 0.501 197 H N 0.809 120.020 119.070 0.234 0.000 3.006 197 H HA 0.268 4.843 4.556 0.032 0.000 0.304 197 H C -0.267 175.089 175.328 0.046 0.000 1.403 197 H CA -0.148 55.929 56.048 0.049 0.000 1.615 197 H CB 1.765 31.519 29.762 -0.014 0.000 1.935 197 H HN 0.628 nan 8.280 nan 0.000 0.626 198 V N 3.173 122.921 119.914 -0.278 0.000 2.428 198 V HA -0.209 3.934 4.120 0.038 0.000 0.255 198 V C 1.541 177.450 176.094 -0.308 0.000 1.080 198 V CA 2.132 64.176 62.300 -0.426 0.000 1.083 198 V CB -0.901 30.361 31.823 -0.933 0.000 0.665 198 V HN 1.043 nan 8.190 nan 0.000 0.461 199 G N -1.180 107.346 108.800 -0.456 0.000 2.662 199 G HA2 -0.135 3.848 3.960 0.038 0.000 0.686 199 G HA3 -0.135 3.848 3.960 0.038 0.000 0.686 199 G C 0.028 174.909 174.900 -0.030 0.000 1.271 199 G CA -0.213 44.873 45.100 -0.023 0.000 0.816 199 G HN 0.323 nan 8.290 nan 0.000 0.608 200 S N -0.061 115.698 115.700 0.099 0.000 2.710 200 S HA 0.454 4.947 4.470 0.038 0.000 0.224 200 S C 1.294 175.959 174.600 0.109 0.000 0.948 200 S CA 0.883 59.154 58.200 0.118 0.000 0.949 200 S CB 0.575 63.862 63.200 0.145 0.000 0.778 200 S HN 1.966 nan 8.310 nan 0.000 0.498 201 G N 0.512 109.360 108.800 0.080 0.000 5.482 201 G HA2 0.240 4.223 3.960 0.038 0.000 0.208 201 G HA3 0.240 4.223 3.960 0.038 0.000 0.208 201 G C -0.201 174.739 174.900 0.067 0.000 0.756 201 G CA -0.396 44.756 45.100 0.087 0.000 0.682 201 G HN 0.237 nan 8.290 nan 0.000 0.405 202 S N 0.289 116.028 115.700 0.066 0.000 2.558 202 S HA 0.273 4.766 4.470 0.038 0.000 0.287 202 S C 1.868 176.510 174.600 0.068 0.000 1.321 202 S CA 0.905 59.139 58.200 0.056 0.000 1.048 202 S CB 1.063 64.306 63.200 0.073 0.000 0.844 202 S HN 0.660 nan 8.310 nan 0.000 0.512 203 T N -1.190 113.393 114.554 0.048 0.000 3.015 203 T HA 0.179 4.552 4.350 0.038 0.000 0.250 203 T C 0.122 174.851 174.700 0.049 0.000 1.057 203 T CA -0.087 62.041 62.100 0.047 0.000 1.066 203 T CB 0.157 69.043 68.868 0.030 0.000 0.959 203 T HN 0.505 nan 8.240 nan 0.000 0.488 204 D N 0.194 120.623 120.400 0.048 0.000 2.498 204 D HA 0.602 5.265 4.640 0.038 0.000 0.247 204 D C 0.807 177.160 176.300 0.087 0.000 1.070 204 D CA -0.373 53.658 54.000 0.052 0.000 0.842 204 D CB 2.320 43.138 40.800 0.030 0.000 1.361 204 D HN 0.113 nan 8.370 nan 0.000 0.484 205 A N 2.423 125.301 122.820 0.097 0.000 2.119 205 A HA -0.112 4.231 4.320 0.038 0.000 0.217 205 A C 2.018 179.704 177.584 0.171 0.000 1.153 205 A CA 1.565 53.695 52.037 0.155 0.000 0.692 205 A CB -0.413 18.628 19.000 0.069 0.000 0.799 205 A HN 0.617 nan 8.150 nan 0.000 0.458 206 S N 0.036 115.788 115.700 0.088 0.000 2.387 206 S HA -0.228 4.265 4.470 0.038 0.000 0.230 206 S C 1.849 176.467 174.600 0.030 0.000 1.035 206 S CA 2.092 60.325 58.200 0.055 0.000 1.014 206 S CB -1.468 61.745 63.200 0.021 0.000 0.836 206 S HN 0.536 nan 8.310 nan 0.000 0.466 207 T N 2.079 116.632 114.554 -0.002 0.000 2.620 207 T HA -0.165 4.208 4.350 0.038 0.000 0.267 207 T C 1.310 175.881 174.700 -0.215 0.000 1.044 207 T CA 1.894 63.920 62.100 -0.125 0.000 1.161 207 T CB -0.985 67.776 68.868 -0.179 0.000 0.862 207 T HN 0.438 nan 8.240 nan 0.000 0.438 208 F N 1.947 121.836 119.950 -0.101 0.000 2.063 208 F HA -0.186 4.361 4.527 0.033 0.000 0.298 208 F C 2.844 178.573 175.800 -0.118 0.000 1.105 208 F CA 1.400 59.355 58.000 -0.075 0.000 1.215 208 F CB -1.039 37.987 39.000 0.043 0.000 0.972 208 F HN 0.176 nan 8.300 nan 0.000 0.483 209 A N -0.875 122.021 122.820 0.128 0.000 1.902 209 A HA -0.271 4.071 4.320 0.038 0.000 0.217 209 A C 2.156 179.719 177.584 -0.033 0.000 1.181 209 A CA 1.825 53.906 52.037 0.074 0.000 0.623 209 A CB -0.968 18.081 19.000 0.082 0.000 0.818 209 A HN 0.511 nan 8.150 nan 0.000 0.443 210 Q N -0.687 119.060 119.800 -0.090 0.000 2.084 210 Q HA -0.154 4.208 4.340 0.038 0.000 0.202 210 Q C 2.237 178.080 176.000 -0.261 0.000 0.978 210 Q CA 1.592 57.307 55.803 -0.147 0.000 0.844 210 Q CB -0.325 28.331 28.738 -0.137 0.000 0.898 210 Q HN 0.630 nan 8.270 nan 0.000 0.426 211 A N 0.439 122.989 122.820 -0.449 0.000 1.933 211 A HA -0.150 4.193 4.320 0.038 0.000 0.218 211 A C 1.934 179.155 177.584 -0.604 0.000 1.175 211 A CA 1.113 52.656 52.037 -0.823 0.000 0.628 211 A CB -0.511 17.374 19.000 -1.857 0.000 0.814 211 A HN 0.460 nan 8.150 nan 0.000 0.444 212 I N -1.029 119.345 120.570 -0.327 0.000 2.286 212 I HA -0.176 4.017 4.170 0.038 0.000 0.245 212 I C 2.843 178.917 176.117 -0.072 0.000 1.104 212 I CA 1.297 62.600 61.300 0.005 0.000 1.397 212 I CB -0.205 37.893 38.000 0.164 0.000 1.072 212 I HN 0.429 nan 8.210 nan 0.000 0.417 213 S N 0.865 116.357 115.700 -0.346 0.000 2.353 213 S HA -0.256 4.236 4.470 0.038 0.000 0.222 213 S C 1.766 176.245 174.600 -0.201 0.000 1.035 213 S CA 2.074 59.909 58.200 -0.608 0.000 1.025 213 S CB -0.310 62.645 63.200 -0.408 0.000 0.902 213 S HN 0.356 nan 8.310 nan 0.000 0.440 214 D N 0.871 121.195 120.400 -0.127 0.000 2.123 214 D HA -0.049 4.613 4.640 0.038 0.000 0.196 214 D C 2.296 178.652 176.300 0.094 0.000 0.992 214 D CA 1.381 55.360 54.000 -0.034 0.000 0.833 214 D CB -0.687 40.051 40.800 -0.104 0.000 0.954 214 D HN 0.421 nan 8.370 nan 0.000 0.455 215 S N 0.246 116.026 115.700 0.132 0.000 2.370 215 S HA -0.210 4.283 4.470 0.038 0.000 0.226 215 S C 1.887 176.737 174.600 0.417 0.000 1.033 215 S CA 1.142 59.541 58.200 0.331 0.000 1.011 215 S CB -0.090 63.367 63.200 0.429 0.000 0.852 215 S HN 0.123 nan 8.310 nan 0.000 0.457 216 R N 1.046 121.684 120.500 0.230 0.000 2.103 216 R HA -0.061 4.302 4.340 0.038 0.000 0.242 216 R C 1.817 178.188 176.300 0.118 0.000 1.142 216 R CA 1.536 57.602 56.100 -0.057 0.000 0.960 216 R CB -0.956 29.180 30.300 -0.273 0.000 0.858 216 R HN 0.462 nan 8.270 nan 0.000 0.439 217 F N -0.463 119.505 119.950 0.031 0.000 2.075 217 F HA -0.194 4.355 4.527 0.037 0.000 0.297 217 F C 1.971 177.825 175.800 0.091 0.000 1.113 217 F CA 1.740 59.767 58.000 0.046 0.000 1.218 217 F CB -0.157 38.854 39.000 0.019 0.000 0.984 217 F HN -0.135 nan 8.300 nan 0.000 0.472 218 V N -0.370 119.804 119.914 0.434 0.000 2.427 218 V HA -0.290 3.852 4.120 0.038 0.000 0.248 218 V C 2.062 178.297 176.094 0.236 0.000 1.051 218 V CA 1.680 64.160 62.300 0.299 0.000 1.048 218 V CB -0.977 30.970 31.823 0.208 0.000 0.666 218 V HN 0.332 nan 8.190 nan 0.000 0.456 219 F N 1.477 121.512 119.950 0.143 0.000 2.065 219 F HA -0.239 4.310 4.527 0.037 0.000 0.298 219 F C 2.296 178.135 175.800 0.065 0.000 1.112 219 F CA 2.246 60.323 58.000 0.129 0.000 1.212 219 F CB -0.341 38.765 39.000 0.176 0.000 0.975 219 F HN 0.218 nan 8.300 nan 0.000 0.476 220 D N -0.232 120.297 120.400 0.215 0.000 2.123 220 D HA -0.228 4.434 4.640 0.038 0.000 0.196 220 D C 2.333 178.643 176.300 0.018 0.000 0.992 220 D CA 1.733 55.763 54.000 0.051 0.000 0.833 220 D CB -0.449 40.292 40.800 -0.099 0.000 0.954 220 D HN 0.331 nan 8.370 nan 0.000 0.455 221 M N 0.187 119.808 119.600 0.035 0.000 2.159 221 M HA -0.042 4.460 4.480 0.038 0.000 0.263 221 M C 2.377 178.744 176.300 0.112 0.000 1.063 221 M CA 1.531 56.877 55.300 0.076 0.000 1.110 221 M CB -0.660 32.024 32.600 0.140 0.000 1.374 221 M HN 0.007 nan 8.290 nan 0.000 0.411 222 G N 0.588 109.433 108.800 0.076 0.000 2.553 222 G HA2 -0.259 3.723 3.960 0.038 0.000 0.218 222 G HA3 -0.259 3.723 3.960 0.038 0.000 0.218 222 G C 1.479 176.488 174.900 0.183 0.000 1.195 222 G CA 1.865 47.017 45.100 0.085 0.000 0.779 222 G HN 0.385 nan 8.290 nan 0.000 0.577 223 T N 0.301 114.897 114.554 0.070 0.000 2.708 223 T HA -0.102 4.271 4.350 0.038 0.000 0.266 223 T C 2.092 176.829 174.700 0.061 0.000 1.037 223 T CA 1.533 63.675 62.100 0.069 0.000 1.146 223 T CB -0.284 68.624 68.868 0.066 0.000 0.865 223 T HN 0.534 nan 8.240 nan 0.000 0.435 224 E N 0.709 120.942 120.200 0.054 0.000 2.086 224 E HA -0.174 4.198 4.350 0.038 0.000 0.200 224 E C 1.687 178.309 176.600 0.036 0.000 1.012 224 E CA 1.192 57.613 56.400 0.035 0.000 0.812 224 E CB -0.231 29.487 29.700 0.029 0.000 0.743 224 E HN 0.452 nan 8.360 nan 0.000 0.453 225 L N -0.791 120.483 121.223 0.083 0.000 2.627 225 L HA 0.158 4.521 4.340 0.038 0.000 0.233 225 L C 1.370 178.130 176.870 -0.183 0.000 1.144 225 L CA 0.468 55.326 54.840 0.030 0.000 0.892 225 L CB 0.387 42.570 42.059 0.207 0.000 1.039 225 L HN 0.476 nan 8.230 nan 0.000 0.442 226 G N -0.924 107.799 108.800 -0.128 0.000 2.179 226 G HA2 -0.253 3.729 3.960 0.038 0.000 0.220 226 G HA3 -0.253 3.729 3.960 0.038 0.000 0.220 226 G C 0.087 174.824 174.900 -0.272 0.000 0.990 226 G CA -0.670 44.297 45.100 -0.222 0.000 0.646 226 G HN 0.147 nan 8.290 nan 0.000 0.517 227 F N 0.930 120.865 119.950 -0.024 0.000 2.389 227 F HA 0.489 5.039 4.527 0.039 0.000 0.337 227 F C 0.879 176.662 175.800 -0.028 0.000 1.112 227 F CA -0.585 57.397 58.000 -0.030 0.000 1.192 227 F CB 0.918 39.891 39.000 -0.044 0.000 1.185 227 F HN 0.061 nan 8.300 nan 0.000 0.552 228 N N 3.884 122.694 118.700 0.185 0.000 2.663 228 N HA 0.086 4.848 4.740 0.038 0.000 0.250 228 N C -1.068 174.541 175.510 0.166 0.000 1.129 228 N CA -0.266 52.876 53.050 0.153 0.000 0.995 228 N CB 0.002 38.573 38.487 0.141 0.000 1.324 228 N HN 0.322 nan 8.380 nan 0.000 0.512 229 M N 3.803 123.409 119.600 0.011 0.000 2.156 229 M HA 0.115 4.618 4.480 0.038 0.000 0.345 229 M C 0.356 176.649 176.300 -0.011 0.000 1.398 229 M CA -0.022 55.105 55.300 -0.289 0.000 1.148 229 M CB 0.064 32.071 32.600 -0.988 0.000 1.663 229 M HN 0.578 nan 8.290 nan 0.000 0.464 230 H N 2.250 121.376 119.070 0.093 0.000 3.124 230 H HA 0.496 5.075 4.556 0.038 0.000 0.250 230 H C -0.811 174.723 175.328 0.343 0.000 1.184 230 H CA -0.187 56.062 56.048 0.334 0.000 1.013 230 H CB 0.332 30.210 29.762 0.195 0.000 1.891 230 H HN 0.546 nan 8.280 nan 0.000 0.687 231 I N 2.058 122.603 120.570 -0.042 0.000 2.498 231 I HA 0.232 4.425 4.170 0.038 0.000 0.290 231 I C -1.187 175.018 176.117 0.146 0.000 1.032 231 I CA -1.232 60.061 61.300 -0.010 0.000 1.073 231 I CB 2.930 40.821 38.000 -0.182 0.000 1.251 231 I HN 0.011 nan 8.210 nan 0.000 0.426 232 L N 6.563 127.781 121.223 -0.008 0.000 2.319 232 L HA 0.531 4.894 4.340 0.038 0.000 0.281 232 L C -0.907 175.865 176.870 -0.164 0.000 1.005 232 L CA 0.021 54.771 54.840 -0.151 0.000 0.828 232 L CB 1.229 42.915 42.059 -0.622 0.000 1.227 232 L HN 0.449 nan 8.230 nan 0.000 0.415 233 D N 5.330 125.630 120.400 -0.168 0.000 2.427 233 D HA 0.194 4.857 4.640 0.038 0.000 0.226 233 D C 0.821 176.891 176.300 -0.383 0.000 1.076 233 D CA -0.420 53.454 54.000 -0.210 0.000 0.849 233 D CB 0.937 41.614 40.800 -0.206 0.000 1.052 233 D HN 0.667 nan 8.370 nan 0.000 0.515 234 I N 1.325 121.701 120.570 -0.323 0.000 3.752 234 I HA 0.366 4.559 4.170 0.038 0.000 0.313 234 I C 1.009 176.850 176.117 -0.460 0.000 1.304 234 I CA -0.296 60.616 61.300 -0.648 0.000 1.171 234 I CB -0.703 37.319 38.000 0.036 0.000 1.038 234 I HN 0.429 nan 8.210 nan 0.000 0.427 235 G N 1.220 109.872 108.800 -0.248 0.000 2.601 235 G HA2 -0.141 3.841 3.960 0.038 0.000 0.261 235 G HA3 -0.141 3.841 3.960 0.038 0.000 0.261 235 G C 0.034 175.100 174.900 0.276 0.000 1.289 235 G CA -0.263 44.842 45.100 0.009 0.000 0.920 235 G HN 0.851 nan 8.290 nan 0.000 0.571 236 G N -3.320 105.623 108.800 0.238 0.000 3.107 236 G HA2 0.756 4.739 3.960 0.038 0.000 0.232 236 G HA3 0.756 4.739 3.960 0.038 0.000 0.232 236 G C 1.195 175.942 174.900 -0.255 0.000 1.339 236 G CA 0.953 46.224 45.100 0.285 0.000 1.033 236 G HN 2.573 nan 8.290 nan 0.000 0.567 237 G N -2.128 106.651 108.800 -0.035 0.000 2.179 237 G HA2 -0.169 3.814 3.960 0.038 0.000 0.220 237 G HA3 -0.169 3.814 3.960 0.038 0.000 0.220 237 G C 0.197 175.085 174.900 -0.020 0.000 0.990 237 G CA 0.150 45.195 45.100 -0.091 0.000 0.646 237 G HN 0.592 nan 8.290 nan 0.000 0.517 238 F N 2.050 122.222 119.950 0.369 0.000 2.403 238 F HA 0.534 5.075 4.527 0.022 0.000 0.320 238 F C -1.178 174.823 175.800 0.335 0.000 1.176 238 F CA -2.170 56.057 58.000 0.378 0.000 1.206 238 F CB 0.255 39.527 39.000 0.452 0.000 1.235 238 F HN -0.128 nan 8.300 nan 0.000 0.565 239 P HA 0.176 nan 4.420 nan 0.000 0.279 239 P C 0.077 177.510 177.300 0.222 0.000 1.239 239 P CA -0.193 63.088 63.100 0.301 0.000 0.789 239 P CB 1.170 33.024 31.700 0.257 0.000 0.933 240 G N 0.883 109.757 108.800 0.123 0.000 3.192 240 G HA2 0.103 4.086 3.960 0.038 0.000 0.239 240 G HA3 0.103 4.086 3.960 0.038 0.000 0.239 240 G C 0.099 174.977 174.900 -0.036 0.000 1.084 240 G CA 0.018 45.104 45.100 -0.024 0.000 0.784 240 G HN 0.618 nan 8.290 nan 0.000 0.540 241 T N -2.220 112.354 114.554 0.034 0.000 2.770 241 T HA 0.436 4.809 4.350 0.038 0.000 0.283 241 T C 0.674 175.403 174.700 0.048 0.000 0.988 241 T CA -0.780 61.343 62.100 0.039 0.000 0.957 241 T CB 1.956 70.867 68.868 0.071 0.000 0.930 241 T HN 0.073 nan 8.240 nan 0.000 0.443 242 R N 1.811 122.329 120.500 0.030 0.000 2.343 242 R HA 0.073 4.436 4.340 0.038 0.000 0.202 242 R C 0.169 176.511 176.300 0.069 0.000 1.023 242 R CA 0.470 56.600 56.100 0.051 0.000 1.084 242 R CB -0.177 30.142 30.300 0.033 0.000 0.956 242 R HN 0.763 nan 8.270 nan 0.000 0.478 243 D N -1.020 119.423 120.400 0.071 0.000 2.837 243 D HA 0.128 4.791 4.640 0.038 0.000 0.340 243 D C -0.191 176.156 176.300 0.079 0.000 1.451 243 D CA -0.396 53.646 54.000 0.070 0.000 0.798 243 D CB -0.036 40.800 40.800 0.061 0.000 1.169 243 D HN 0.024 nan 8.370 nan 0.000 0.449 244 A N 1.209 124.085 122.820 0.093 0.000 2.296 244 A HA 0.538 4.881 4.320 0.038 0.000 0.264 244 A C -1.275 176.363 177.584 0.090 0.000 1.097 244 A CA -0.864 51.233 52.037 0.099 0.000 0.811 244 A CB 0.395 19.468 19.000 0.121 0.000 1.072 244 A HN -0.012 nan 8.150 nan 0.000 0.495 245 P HA -0.049 nan 4.420 nan 0.000 0.214 245 P C 0.286 177.629 177.300 0.072 0.000 1.162 245 P CA 0.631 63.773 63.100 0.070 0.000 0.879 245 P CB 0.028 31.767 31.700 0.064 0.000 0.786 246 L N 0.046 121.320 121.223 0.085 0.000 2.302 246 L HA 0.281 4.644 4.340 0.038 0.000 0.285 246 L C -0.134 176.805 176.870 0.114 0.000 1.090 246 L CA -0.776 54.116 54.840 0.088 0.000 0.866 246 L CB -0.431 41.684 42.059 0.094 0.000 1.244 246 L HN -0.301 nan 8.230 nan 0.000 0.435 247 K N 3.261 123.723 120.400 0.104 0.000 2.382 247 K HA 0.067 4.409 4.320 0.038 0.000 0.275 247 K C 0.818 177.530 176.600 0.186 0.000 1.009 247 K CA 0.021 56.394 56.287 0.143 0.000 0.970 247 K CB 0.257 32.820 32.500 0.105 0.000 0.934 247 K HN 0.444 nan 8.250 nan 0.000 0.479 248 F N 2.320 122.332 119.950 0.102 0.000 2.063 248 F HA -0.377 4.194 4.527 0.072 0.000 0.296 248 F C 1.403 177.202 175.800 -0.001 0.000 1.093 248 F CA 2.168 60.226 58.000 0.098 0.000 1.229 248 F CB -0.128 38.970 39.000 0.164 0.000 0.971 248 F HN 0.686 nan 8.300 nan 0.000 0.491 249 E N 0.378 120.529 120.200 -0.081 0.000 2.085 249 E HA -0.211 4.162 4.350 0.038 0.000 0.194 249 E C 2.107 178.576 176.600 -0.218 0.000 0.994 249 E CA 1.832 58.094 56.400 -0.229 0.000 0.801 249 E CB -0.520 29.134 29.700 -0.076 0.000 0.743 249 E HN 0.654 nan 8.360 nan 0.000 0.453 250 E N 0.695 120.827 120.200 -0.113 0.000 2.023 250 E HA -0.202 4.171 4.350 0.038 0.000 0.196 250 E C 2.277 178.781 176.600 -0.161 0.000 1.003 250 E CA 1.367 57.707 56.400 -0.100 0.000 0.809 250 E CB -0.516 29.161 29.700 -0.037 0.000 0.755 250 E HN 0.249 nan 8.360 nan 0.000 0.449 251 I N 1.950 122.418 120.570 -0.170 0.000 2.113 251 I HA -0.360 3.833 4.170 0.038 0.000 0.242 251 I C 2.777 178.651 176.117 -0.406 0.000 1.057 251 I CA 1.449 62.587 61.300 -0.269 0.000 1.314 251 I CB -0.673 37.201 38.000 -0.210 0.000 1.022 251 I HN 0.119 nan 8.210 nan 0.000 0.408 252 A N 0.951 123.407 122.820 -0.607 0.000 1.948 252 A HA -0.171 4.172 4.320 0.038 0.000 0.220 252 A C 2.420 179.775 177.584 -0.382 0.000 1.177 252 A CA 2.164 53.807 52.037 -0.658 0.000 0.636 252 A CB -1.431 16.994 19.000 -0.959 0.000 0.815 252 A HN 0.540 nan 8.150 nan 0.000 0.449 253 G N -0.932 107.697 108.800 -0.284 0.000 2.394 253 G HA2 -0.018 3.964 3.960 0.038 0.000 0.215 253 G HA3 -0.018 3.964 3.960 0.038 0.000 0.215 253 G C 1.484 176.309 174.900 -0.124 0.000 1.165 253 G CA 1.077 46.070 45.100 -0.179 0.000 0.784 253 G HN 0.315 nan 8.290 nan 0.000 0.535 254 V N 1.157 121.004 119.914 -0.113 0.000 2.358 254 V HA -0.129 4.014 4.120 0.038 0.000 0.246 254 V C 2.774 178.849 176.094 -0.030 0.000 1.047 254 V CA 1.399 63.671 62.300 -0.047 0.000 1.035 254 V CB -0.399 31.413 31.823 -0.017 0.000 0.658 254 V HN 0.368 nan 8.190 nan 0.000 0.452 255 I N 0.634 121.148 120.570 -0.093 0.000 2.118 255 I HA -0.328 3.864 4.170 0.038 0.000 0.241 255 I C 2.255 178.355 176.117 -0.028 0.000 1.070 255 I CA 2.352 63.629 61.300 -0.039 0.000 1.327 255 I CB -0.623 37.306 38.000 -0.118 0.000 1.034 255 I HN 0.405 nan 8.210 nan 0.000 0.405 256 N N 0.540 119.183 118.700 -0.094 0.000 2.120 256 N HA -0.181 4.582 4.740 0.038 0.000 0.188 256 N C 1.590 177.085 175.510 -0.025 0.000 1.024 256 N CA 1.210 54.216 53.050 -0.074 0.000 0.852 256 N CB -0.147 38.267 38.487 -0.122 0.000 1.003 256 N HN 0.340 nan 8.380 nan 0.000 0.424 257 N N 1.221 119.907 118.700 -0.024 0.000 2.084 257 N HA -0.121 4.642 4.740 0.038 0.000 0.190 257 N C 1.719 177.253 175.510 0.039 0.000 1.030 257 N CA 1.201 54.249 53.050 -0.004 0.000 0.849 257 N CB -0.597 37.884 38.487 -0.010 0.000 1.012 257 N HN 0.233 nan 8.380 nan 0.000 0.423 258 A N 1.213 124.087 122.820 0.090 0.000 1.883 258 A HA -0.108 4.235 4.320 0.038 0.000 0.217 258 A C 2.208 179.945 177.584 0.256 0.000 1.186 258 A CA 1.072 53.234 52.037 0.209 0.000 0.624 258 A CB -0.763 18.372 19.000 0.225 0.000 0.822 258 A HN 0.136 nan 8.150 nan 0.000 0.444 259 L N -0.253 121.076 121.223 0.176 0.000 1.989 259 L HA -0.183 4.180 4.340 0.038 0.000 0.211 259 L C 2.409 179.368 176.870 0.149 0.000 1.071 259 L CA 2.353 57.301 54.840 0.181 0.000 0.749 259 L CB -1.082 41.023 42.059 0.077 0.000 0.890 259 L HN 0.397 nan 8.230 nan 0.000 0.431 260 E N -0.746 119.493 120.200 0.065 0.000 2.110 260 E HA -0.229 4.143 4.350 0.038 0.000 0.193 260 E C 2.239 178.832 176.600 -0.012 0.000 0.988 260 E CA 1.159 57.573 56.400 0.024 0.000 0.804 260 E CB -0.172 29.526 29.700 -0.003 0.000 0.745 260 E HN 0.375 nan 8.360 nan 0.000 0.458 261 K N -0.799 119.564 120.400 -0.063 0.000 2.116 261 K HA -0.089 4.254 4.320 0.038 0.000 0.203 261 K C 1.072 177.467 176.600 -0.341 0.000 1.052 261 K CA 1.262 57.405 56.287 -0.239 0.000 0.952 261 K CB 0.026 32.304 32.500 -0.370 0.000 0.729 261 K HN 0.263 nan 8.250 nan 0.000 0.446 262 H N -2.595 116.480 119.070 0.009 0.000 2.885 262 H HA 0.203 4.781 4.556 0.038 0.000 0.260 262 H C -0.521 174.610 175.328 -0.330 0.000 0.985 262 H CA 0.027 56.002 56.048 -0.123 0.000 1.210 262 H CB 0.748 30.490 29.762 -0.033 0.000 1.466 262 H HN -0.019 nan 8.280 nan 0.000 0.493 263 F N 1.388 121.361 119.950 0.038 0.000 2.627 263 F HA 0.286 4.837 4.527 0.041 0.000 0.344 263 F C -2.553 173.232 175.800 -0.025 0.000 1.505 263 F CA -2.405 55.573 58.000 -0.037 0.000 1.111 263 F CB 0.929 39.882 39.000 -0.079 0.000 1.585 263 F HN -0.140 nan 8.300 nan 0.000 0.582 264 P HA 0.005 nan 4.420 nan 0.000 0.263 264 P C -2.344 175.003 177.300 0.078 0.000 1.175 264 P CA -0.657 62.478 63.100 0.059 0.000 0.761 264 P CB -0.106 31.605 31.700 0.019 0.000 0.794 265 P HA -0.028 nan 4.420 nan 0.000 0.263 265 P C -0.393 176.947 177.300 0.066 0.000 1.168 265 P CA 0.961 64.098 63.100 0.062 0.000 0.759 265 P CB 0.357 32.083 31.700 0.042 0.000 0.782 266 D N 2.045 122.493 120.400 0.080 0.000 2.927 266 D HA 0.100 4.763 4.640 0.038 0.000 0.219 266 D C 1.012 177.363 176.300 0.086 0.000 1.248 266 D CA -0.523 53.526 54.000 0.082 0.000 0.861 266 D CB 1.615 42.480 40.800 0.108 0.000 1.677 266 D HN 0.107 nan 8.370 nan 0.000 0.511 267 L N 2.329 123.594 121.223 0.070 0.000 2.127 267 L HA -0.152 4.211 4.340 0.038 0.000 0.211 267 L C 2.070 178.989 176.870 0.080 0.000 1.089 267 L CA 0.943 55.823 54.840 0.067 0.000 0.757 267 L CB -0.195 41.893 42.059 0.049 0.000 0.899 267 L HN 0.285 nan 8.230 nan 0.000 0.434 268 K N 0.061 120.517 120.400 0.093 0.000 2.432 268 K HA 0.016 4.359 4.320 0.038 0.000 0.196 268 K C 0.488 177.210 176.600 0.203 0.000 1.038 268 K CA 0.314 56.668 56.287 0.111 0.000 0.986 268 K CB -0.077 32.490 32.500 0.112 0.000 0.782 268 K HN 0.140 nan 8.250 nan 0.000 0.485 269 L N 1.206 122.552 121.223 0.205 0.000 2.307 269 L HA 0.243 4.606 4.340 0.038 0.000 0.284 269 L C -0.874 176.110 176.870 0.190 0.000 1.023 269 L CA 0.057 55.047 54.840 0.250 0.000 0.810 269 L CB 1.893 44.084 42.059 0.220 0.000 1.231 269 L HN -0.150 nan 8.230 nan 0.000 0.423 270 T N 6.122 120.793 114.554 0.194 0.000 2.779 270 T HA 0.559 4.931 4.350 0.038 0.000 0.280 270 T C -0.257 174.479 174.700 0.060 0.000 0.987 270 T CA -0.385 61.795 62.100 0.133 0.000 0.966 270 T CB 0.932 69.896 68.868 0.161 0.000 0.933 270 T HN 0.298 nan 8.240 nan 0.000 0.442 271 I N 3.447 124.038 120.570 0.035 0.000 2.396 271 I HA 0.569 4.762 4.170 0.038 0.000 0.292 271 I C 0.248 176.401 176.117 0.060 0.000 0.999 271 I CA -0.827 60.463 61.300 -0.017 0.000 1.310 271 I CB 0.923 38.897 38.000 -0.043 0.000 1.404 271 I HN 0.337 nan 8.210 nan 0.000 0.496 272 V N 4.000 123.937 119.914 0.038 0.000 3.130 272 V HA 0.947 5.089 4.120 0.038 0.000 0.310 272 V C -0.211 175.961 176.094 0.130 0.000 1.158 272 V CA -0.495 61.870 62.300 0.110 0.000 1.029 272 V CB 2.430 34.226 31.823 -0.045 0.000 1.057 272 V HN 1.021 nan 8.190 nan 0.000 0.436 273 A N 1.821 124.784 122.820 0.238 0.000 2.533 273 A HA 0.914 5.257 4.320 0.038 0.000 0.293 273 A C -0.885 176.840 177.584 0.235 0.000 1.228 273 A CA -0.451 51.743 52.037 0.263 0.000 0.689 273 A CB 1.799 21.095 19.000 0.494 0.000 1.303 273 A HN 0.758 nan 8.150 nan 0.000 0.444 274 E N 0.783 121.150 120.200 0.279 0.000 4.120 274 E HA 0.209 4.582 4.350 0.038 0.000 0.202 274 E C -2.724 174.051 176.600 0.292 0.000 1.067 274 E CA -1.449 55.081 56.400 0.218 0.000 1.424 274 E CB 1.100 30.887 29.700 0.145 0.000 1.164 274 E HN 0.492 nan 8.360 nan 0.000 0.439 275 P HA -0.026 nan 4.420 nan 0.000 0.264 275 P C 0.279 177.782 177.300 0.338 0.000 1.193 275 P CA 0.516 63.865 63.100 0.416 0.000 0.763 275 P CB 1.958 33.697 31.700 0.064 0.000 0.810 276 G N 4.554 113.554 108.800 0.333 0.000 2.534 276 G HA2 -0.034 3.949 3.960 0.038 0.000 0.220 276 G HA3 -0.034 3.949 3.960 0.038 0.000 0.220 276 G C 1.341 176.409 174.900 0.280 0.000 1.699 276 G CA -0.160 45.038 45.100 0.162 0.000 0.769 276 G HN 0.522 nan 8.290 nan 0.000 0.632 277 R N -0.717 119.944 120.500 0.269 0.000 2.152 277 R HA -0.028 4.334 4.340 0.038 0.000 0.232 277 R C 2.163 178.580 176.300 0.194 0.000 1.117 277 R CA 1.386 57.610 56.100 0.208 0.000 0.981 277 R CB -1.038 29.417 30.300 0.259 0.000 0.870 277 R HN 0.375 nan 8.270 nan 0.000 0.451 278 Y N 1.546 121.942 120.300 0.159 0.000 2.029 278 Y HA -0.386 4.224 4.550 0.100 0.000 0.269 278 Y C 1.707 177.548 175.900 -0.098 0.000 1.201 278 Y CA 2.005 60.097 58.100 -0.013 0.000 1.115 278 Y CB -0.627 37.752 38.460 -0.136 0.000 0.945 278 Y HN 0.040 nan 8.280 nan 0.000 0.497 279 Y N -1.441 118.912 120.300 0.089 0.000 2.373 279 Y HA -0.086 4.467 4.550 0.005 0.000 0.293 279 Y C 2.224 178.076 175.900 -0.080 0.000 1.129 279 Y CA 1.377 59.458 58.100 -0.032 0.000 1.226 279 Y CB 0.202 38.684 38.460 0.037 0.000 1.000 279 Y HN 0.182 nan 8.280 nan 0.000 0.549 280 V N -5.454 114.530 119.914 0.118 0.000 3.480 280 V HA 0.411 4.554 4.120 0.038 0.000 0.263 280 V C 2.004 178.126 176.094 0.046 0.000 1.442 280 V CA 0.301 62.650 62.300 0.080 0.000 1.053 280 V CB -0.517 31.336 31.823 0.050 0.000 0.846 280 V HN 0.082 nan 8.190 nan 0.000 0.440 281 A N 2.789 125.623 122.820 0.023 0.000 1.882 281 A HA -0.290 4.053 4.320 0.038 0.000 0.220 281 A C 2.299 179.924 177.584 0.068 0.000 1.253 281 A CA 3.509 55.567 52.037 0.035 0.000 0.664 281 A CB -1.343 17.691 19.000 0.055 0.000 0.838 281 A HN 1.289 nan 8.150 nan 0.000 0.460 282 S N -0.900 114.831 115.700 0.053 0.000 2.701 282 S HA 0.502 4.995 4.470 0.038 0.000 0.220 282 S C 1.308 175.969 174.600 0.102 0.000 0.954 282 S CA 0.684 58.928 58.200 0.073 0.000 0.936 282 S CB 0.038 63.259 63.200 0.034 0.000 0.777 282 S HN 0.963 nan 8.310 nan 0.000 0.518 283 A N 0.286 123.198 122.820 0.153 0.000 2.178 283 A HA 0.502 4.844 4.320 0.038 0.000 0.211 283 A C 0.119 177.800 177.584 0.161 0.000 1.157 283 A CA 0.073 52.203 52.037 0.155 0.000 0.780 283 A CB -0.154 18.973 19.000 0.211 0.000 0.828 283 A HN 0.494 nan 8.150 nan 0.000 0.476 284 F N -0.394 119.570 119.950 0.024 0.000 2.507 284 F HA 0.520 5.035 4.527 -0.019 0.000 0.325 284 F C 0.048 175.953 175.800 0.175 0.000 1.116 284 F CA -0.282 57.748 58.000 0.051 0.000 0.930 284 F CB 2.333 41.254 39.000 -0.132 0.000 1.146 284 F HN -0.217 nan 8.300 nan 0.000 0.447 285 T N 4.688 119.453 114.554 0.351 0.000 2.863 285 T HA 0.538 4.911 4.350 0.038 0.000 0.285 285 T C -1.444 173.402 174.700 0.244 0.000 1.009 285 T CA -0.517 61.743 62.100 0.268 0.000 0.989 285 T CB 1.682 70.619 68.868 0.115 0.000 1.004 285 T HN 0.333 nan 8.240 nan 0.000 0.455 286 L N 3.110 124.397 121.223 0.107 0.000 2.307 286 L HA 0.816 5.179 4.340 0.038 0.000 0.284 286 L C -0.400 176.377 176.870 -0.155 0.000 1.023 286 L CA -0.486 54.201 54.840 -0.255 0.000 0.810 286 L CB 0.821 42.655 42.059 -0.375 0.000 1.231 286 L HN 0.781 nan 8.230 nan 0.000 0.423 287 A N 4.949 127.524 122.820 -0.408 0.000 2.318 287 A HA 0.777 5.120 4.320 0.038 0.000 0.324 287 A C -1.266 176.338 177.584 0.035 0.000 1.170 287 A CA -0.511 51.361 52.037 -0.274 0.000 0.810 287 A CB 1.300 19.792 19.000 -0.847 0.000 1.198 287 A HN 0.518 nan 8.150 nan 0.000 0.484 288 V N 3.023 123.136 119.914 0.331 0.000 2.577 288 V HA 0.269 4.412 4.120 0.038 0.000 0.303 288 V C -0.303 175.849 176.094 0.097 0.000 1.042 288 V CA -0.757 61.696 62.300 0.255 0.000 0.872 288 V CB 1.990 33.992 31.823 0.299 0.000 0.998 288 V HN 1.012 nan 8.190 nan 0.000 0.423 289 N N 2.667 121.185 118.700 -0.303 0.000 2.488 289 N HA 0.338 5.100 4.740 0.038 0.000 0.274 289 N C -0.400 174.909 175.510 -0.334 0.000 1.111 289 N CA -0.263 52.346 53.050 -0.736 0.000 0.974 289 N CB 1.738 39.630 38.487 -0.992 0.000 1.089 289 N HN 0.593 nan 8.380 nan 0.000 0.465 290 V N 5.899 125.631 119.914 -0.302 0.000 2.415 290 V HA 0.176 4.319 4.120 0.038 0.000 0.267 290 V C 1.195 177.239 176.094 -0.084 0.000 1.042 290 V CA -0.131 62.100 62.300 -0.116 0.000 1.000 290 V CB -0.321 31.444 31.823 -0.097 0.000 1.015 290 V HN 0.754 nan 8.190 nan 0.000 0.478 291 I N 3.327 123.889 120.570 -0.012 0.000 3.728 291 I HA 0.685 4.878 4.170 0.038 0.000 0.307 291 I C 0.559 176.689 176.117 0.022 0.000 1.276 291 I CA 0.607 61.894 61.300 -0.022 0.000 1.285 291 I CB 0.050 38.031 38.000 -0.031 0.000 1.038 291 I HN 0.799 nan 8.210 nan 0.000 0.445 292 A N 1.307 124.191 122.820 0.107 0.000 2.594 292 A HA 0.645 4.988 4.320 0.038 0.000 0.296 292 A C -1.292 176.464 177.584 0.287 0.000 1.056 292 A CA -0.707 51.387 52.037 0.095 0.000 0.693 292 A CB 1.549 20.488 19.000 -0.103 0.000 1.278 292 A HN 0.182 nan 8.150 nan 0.000 0.408 293 K N 1.448 121.968 120.400 0.200 0.000 2.535 293 K HA 0.530 4.872 4.320 0.038 0.000 0.250 293 K C -1.588 175.114 176.600 0.171 0.000 0.948 293 K CA -0.381 56.060 56.287 0.256 0.000 0.796 293 K CB 1.672 34.305 32.500 0.222 0.000 1.216 293 K HN 0.726 nan 8.250 nan 0.000 0.432 294 K N 2.395 122.895 120.400 0.165 0.000 2.427 294 K HA 0.426 4.768 4.320 0.038 0.000 0.252 294 K C -1.064 175.556 176.600 0.033 0.000 0.931 294 K CA -0.909 55.428 56.287 0.084 0.000 0.793 294 K CB 2.423 34.968 32.500 0.076 0.000 1.211 294 K HN 0.221 nan 8.250 nan 0.000 0.426 295 V N 1.775 121.666 119.914 -0.038 0.000 2.417 295 V HA 0.325 4.468 4.120 0.038 0.000 0.291 295 V C 0.107 176.048 176.094 -0.255 0.000 1.024 295 V CA -0.837 61.312 62.300 -0.252 0.000 0.861 295 V CB 1.281 32.980 31.823 -0.205 0.000 0.985 295 V HN 0.904 nan 8.190 nan 0.000 0.436 296 T N 3.666 118.022 114.554 -0.331 0.000 2.758 296 T HA 0.583 4.955 4.350 0.038 0.000 0.285 296 T C -2.178 172.375 174.700 -0.245 0.000 0.981 296 T CA -1.997 59.969 62.100 -0.223 0.000 0.965 296 T CB 1.561 70.338 68.868 -0.152 0.000 0.927 296 T HN 0.411 nan 8.240 nan 0.000 0.448 312 Q N 1.594 121.376 119.800 -0.029 0.000 3.456 312 Q HA -0.008 4.354 4.340 0.038 0.000 0.333 312 Q C -0.481 175.421 176.000 -0.163 0.000 1.468 312 Q CA 1.295 57.008 55.803 -0.148 0.000 0.845 312 Q CB -0.225 28.494 28.738 -0.031 0.000 1.207 312 Q HN 0.601 nan 8.270 nan 0.000 0.540 313 S N 2.977 118.449 115.700 -0.379 0.000 2.569 313 S HA 0.793 5.286 4.470 0.038 0.000 0.280 313 S C -1.280 172.953 174.600 -0.611 0.000 1.111 313 S CA -0.657 57.356 58.200 -0.311 0.000 0.887 313 S CB 0.942 64.051 63.200 -0.152 0.000 1.095 313 S HN 0.456 nan 8.310 nan 0.000 0.476 314 F N 1.350 121.176 119.950 -0.207 0.000 2.532 314 F HA 0.596 5.146 4.527 0.038 0.000 0.321 314 F C -0.074 175.458 175.800 -0.447 0.000 1.089 314 F CA -0.802 56.961 58.000 -0.396 0.000 0.926 314 F CB 1.653 40.305 39.000 -0.580 0.000 1.168 314 F HN 0.231 nan 8.300 nan 0.000 0.459 315 M N 3.743 123.217 119.600 -0.210 0.000 2.167 315 M HA 0.393 4.896 4.480 0.038 0.000 0.333 315 M C -1.637 174.554 176.300 -0.180 0.000 1.030 315 M CA -0.413 54.812 55.300 -0.125 0.000 0.963 315 M CB 1.321 33.925 32.600 0.007 0.000 1.589 315 M HN 0.472 nan 8.290 nan 0.000 0.431 316 Y N 2.098 122.486 120.300 0.147 0.000 2.331 316 Y HA 0.455 5.028 4.550 0.038 0.000 0.338 316 Y C -0.947 174.969 175.900 0.027 0.000 0.992 316 Y CA -0.888 57.288 58.100 0.127 0.000 1.121 316 Y CB 1.074 39.579 38.460 0.075 0.000 1.184 316 Y HN 0.444 nan 8.280 nan 0.000 0.469 317 Y N 2.833 123.291 120.300 0.264 0.000 2.328 317 Y HA 0.510 5.083 4.550 0.039 0.000 0.337 317 Y C 0.190 176.143 175.900 0.090 0.000 1.008 317 Y CA -1.230 56.973 58.100 0.172 0.000 1.129 317 Y CB 1.094 39.600 38.460 0.076 0.000 1.185 317 Y HN 0.398 nan 8.280 nan 0.000 0.476 318 V N -0.141 119.868 119.914 0.157 0.000 3.158 318 V HA 0.608 4.751 4.120 0.038 0.000 0.315 318 V C -0.125 175.971 176.094 0.004 0.000 1.148 318 V CA -1.114 61.223 62.300 0.062 0.000 1.042 318 V CB 2.297 34.157 31.823 0.062 0.000 1.101 318 V HN 0.760 nan 8.190 nan 0.000 0.448 319 N N -0.307 118.380 118.700 -0.023 0.000 2.380 319 N HA 0.328 5.091 4.740 0.038 0.000 0.255 319 N C -0.686 174.803 175.510 -0.036 0.000 1.158 319 N CA -0.122 52.879 53.050 -0.081 0.000 0.878 319 N CB 0.138 38.586 38.487 -0.065 0.000 1.138 319 N HN 0.844 nan 8.380 nan 0.000 0.509 320 D N -1.481 118.937 120.400 0.029 0.000 2.583 320 D HA 0.768 5.431 4.640 0.038 0.000 0.248 320 D C -0.497 175.916 176.300 0.189 0.000 1.209 320 D CA -0.285 53.777 54.000 0.104 0.000 0.848 320 D CB 2.133 43.003 40.800 0.116 0.000 1.431 320 D HN 0.215 nan 8.370 nan 0.000 0.436 321 G N -0.833 108.139 108.800 0.286 0.000 2.494 321 G HA2 0.282 4.265 3.960 0.038 0.000 0.308 321 G HA3 0.282 4.265 3.960 0.038 0.000 0.308 321 G C 0.625 175.705 174.900 0.300 0.000 1.263 321 G CA 0.005 45.251 45.100 0.244 0.000 0.840 321 G HN 0.809 nan 8.290 nan 0.000 0.479 322 V N -1.755 118.253 119.914 0.157 0.000 3.026 322 V HA 0.021 4.163 4.120 0.038 0.000 0.265 322 V C 1.649 177.727 176.094 -0.027 0.000 1.121 322 V CA 1.678 64.013 62.300 0.057 0.000 1.142 322 V CB -1.174 30.581 31.823 -0.112 0.000 0.730 322 V HN 0.544 nan 8.190 nan 0.000 0.503 323 Y N 1.549 121.965 120.300 0.193 0.000 2.490 323 Y HA 0.574 5.147 4.550 0.039 0.000 0.281 323 Y C 1.837 177.861 175.900 0.206 0.000 1.174 323 Y CA 0.396 58.621 58.100 0.209 0.000 1.295 323 Y CB 0.083 38.731 38.460 0.315 0.000 1.062 323 Y HN 0.445 nan 8.280 nan 0.000 0.522 324 G N -1.509 107.465 108.800 0.291 0.000 3.392 324 G HA2 0.080 4.063 3.960 0.038 0.000 0.185 324 G HA3 0.080 4.063 3.960 0.038 0.000 0.185 324 G C 1.041 176.017 174.900 0.126 0.000 1.206 324 G CA 0.100 45.334 45.100 0.222 0.000 0.776 324 G HN -0.002 nan 8.290 nan 0.000 0.697 325 S N 0.308 116.033 115.700 0.042 0.000 2.419 325 S HA -0.040 4.453 4.470 0.038 0.000 0.235 325 S C 1.412 175.850 174.600 -0.270 0.000 1.019 325 S CA 1.138 59.272 58.200 -0.110 0.000 0.982 325 S CB -0.316 62.760 63.200 -0.206 0.000 0.789 325 S HN 0.321 nan 8.310 nan 0.000 0.490 326 F N 2.591 122.537 119.950 -0.007 0.000 2.663 326 F HA 0.176 4.733 4.527 0.051 0.000 0.299 326 F C 1.568 177.357 175.800 -0.019 0.000 1.143 326 F CA -0.588 57.380 58.000 -0.052 0.000 1.387 326 F CB -1.012 37.899 39.000 -0.148 0.000 1.019 326 F HN 0.255 nan 8.300 nan 0.000 0.523 327 N N 0.308 119.086 118.700 0.130 0.000 2.149 327 N HA -0.284 4.479 4.740 0.038 0.000 0.188 327 N C 2.020 177.634 175.510 0.173 0.000 1.019 327 N CA 1.488 54.632 53.050 0.157 0.000 0.857 327 N CB -1.086 37.552 38.487 0.252 0.000 0.997 327 N HN 0.410 nan 8.380 nan 0.000 0.426 328 C N 0.232 119.615 119.300 0.138 0.000 2.391 328 C HA -0.188 4.295 4.460 0.038 0.000 0.276 328 C C 2.379 177.419 174.990 0.082 0.000 1.191 328 C CA 0.506 59.592 59.018 0.112 0.000 1.808 328 C CB -1.744 26.053 27.740 0.096 0.000 2.095 328 C HN 0.573 nan 8.230 nan 0.000 0.478 329 I N 0.460 121.083 120.570 0.089 0.000 2.127 329 I HA -0.177 4.015 4.170 0.038 0.000 0.241 329 I C 2.812 178.909 176.117 -0.033 0.000 1.075 329 I CA 1.474 62.798 61.300 0.040 0.000 1.334 329 I CB -0.559 37.457 38.000 0.026 0.000 1.040 329 I HN 0.284 nan 8.210 nan 0.000 0.405 330 L N -0.197 120.962 121.223 -0.106 0.000 1.988 330 L HA -0.193 4.170 4.340 0.038 0.000 0.207 330 L C 2.521 179.217 176.870 -0.290 0.000 1.071 330 L CA 2.194 56.887 54.840 -0.245 0.000 0.744 330 L CB -1.792 40.001 42.059 -0.444 0.000 0.893 330 L HN 0.264 nan 8.230 nan 0.000 0.433 331 Y N -1.088 119.118 120.300 -0.158 0.000 2.490 331 Y HA -0.032 4.540 4.550 0.036 0.000 0.285 331 Y C 1.753 177.446 175.900 -0.344 0.000 1.117 331 Y CA 0.500 58.468 58.100 -0.220 0.000 1.262 331 Y CB -0.038 38.331 38.460 -0.151 0.000 1.043 331 Y HN 0.176 nan 8.280 nan 0.000 0.553 332 D N -1.551 118.771 120.400 -0.130 0.000 2.462 332 D HA 0.050 4.712 4.640 0.038 0.000 0.221 332 D C -0.124 176.095 176.300 -0.134 0.000 1.173 332 D CA 0.142 54.033 54.000 -0.181 0.000 0.831 332 D CB -0.298 40.486 40.800 -0.028 0.000 1.001 332 D HN 0.154 nan 8.370 nan 0.000 0.499 333 H N -1.323 117.759 119.070 0.020 0.000 2.781 333 H HA -0.210 4.368 4.556 0.037 0.000 0.301 333 H C 0.252 175.607 175.328 0.044 0.000 1.124 333 H CA 0.795 56.855 56.048 0.021 0.000 1.154 333 H CB -2.316 27.455 29.762 0.015 0.000 1.355 333 H HN 0.291 nan 8.280 nan 0.000 0.385 334 A N 0.782 123.682 122.820 0.133 0.000 2.425 334 A HA 0.500 4.843 4.320 0.038 0.000 0.249 334 A C 0.996 178.655 177.584 0.124 0.000 1.084 334 A CA 0.129 52.246 52.037 0.134 0.000 0.781 334 A CB 0.670 19.749 19.000 0.132 0.000 1.019 334 A HN 0.524 nan 8.150 nan 0.000 0.490 335 V N 1.519 121.508 119.914 0.126 0.000 2.628 335 V HA 0.842 4.985 4.120 0.038 0.000 0.306 335 V C -0.115 176.066 176.094 0.144 0.000 1.045 335 V CA -0.492 61.877 62.300 0.115 0.000 0.905 335 V CB 1.043 32.928 31.823 0.104 0.000 0.997 335 V HN 1.370 nan 8.190 nan 0.000 0.436 336 V N 2.266 122.267 119.914 0.146 0.000 2.769 336 V HA 0.799 4.941 4.120 0.038 0.000 0.312 336 V C -0.524 175.665 176.094 0.159 0.000 1.061 336 V CA -0.929 61.507 62.300 0.226 0.000 0.931 336 V CB 2.099 34.114 31.823 0.320 0.000 1.010 336 V HN 0.985 nan 8.190 nan 0.000 0.433 337 R N 3.333 123.919 120.500 0.143 0.000 2.337 337 R HA 0.485 4.848 4.340 0.038 0.000 0.319 337 R C -2.980 173.100 176.300 -0.367 0.000 0.954 337 R CA -2.243 53.755 56.100 -0.171 0.000 0.840 337 R CB 1.567 31.843 30.300 -0.039 0.000 1.164 337 R HN 0.589 nan 8.270 nan 0.000 0.472 338 P HA 0.098 nan 4.420 nan 0.000 0.269 338 P C -0.624 176.319 177.300 -0.595 0.000 1.252 338 P CA -0.403 62.136 63.100 -0.933 0.000 0.780 338 P CB 0.580 31.949 31.700 -0.552 0.000 0.829 339 L N 7.324 128.230 121.223 -0.528 0.000 2.296 339 L HA 0.478 4.841 4.340 0.038 0.000 0.286 339 L C -2.147 174.598 176.870 -0.207 0.000 1.023 339 L CA -2.410 52.280 54.840 -0.251 0.000 0.812 339 L CB 0.795 42.752 42.059 -0.170 0.000 1.223 339 L HN 0.190 nan 8.230 nan 0.000 0.421 340 P HA 0.120 nan 4.420 nan 0.000 0.271 340 P C -0.111 177.164 177.300 -0.043 0.000 1.216 340 P CA -0.413 62.639 63.100 -0.081 0.000 0.771 340 P CB 0.579 32.246 31.700 -0.055 0.000 0.864 341 Q N 2.882 122.678 119.800 -0.006 0.000 2.331 341 Q HA -0.001 4.362 4.340 0.038 0.000 0.203 341 Q C 0.337 176.345 176.000 0.012 0.000 0.944 341 Q CA 0.795 56.600 55.803 0.004 0.000 0.892 341 Q CB -0.242 28.505 28.738 0.015 0.000 0.983 341 Q HN 0.267 nan 8.270 nan 0.000 0.482 342 R N 1.998 122.512 120.500 0.023 0.000 2.585 342 R HA 0.019 4.382 4.340 0.038 0.000 0.275 342 R C -0.175 176.129 176.300 0.008 0.000 1.018 342 R CA 0.162 56.273 56.100 0.018 0.000 1.072 342 R CB 0.146 30.456 30.300 0.016 0.000 0.953 342 R HN 0.369 nan 8.270 nan 0.000 0.419 343 E N 4.793 124.998 120.200 0.008 0.000 2.384 343 E HA 0.069 4.442 4.350 0.038 0.000 0.266 343 E C -2.097 174.508 176.600 0.009 0.000 1.012 343 E CA -1.549 54.854 56.400 0.006 0.000 0.901 343 E CB 0.413 30.116 29.700 0.005 0.000 0.967 343 E HN 0.207 nan 8.360 nan 0.000 0.435 344 P HA -0.011 nan 4.420 nan 0.000 0.262 344 P C -0.953 176.353 177.300 0.011 0.000 1.182 344 P CA 0.087 63.194 63.100 0.012 0.000 0.761 344 P CB 0.253 31.960 31.700 0.013 0.000 0.795 345 I N 6.576 127.154 120.570 0.013 0.000 2.359 345 I HA 0.280 4.473 4.170 0.038 0.000 0.294 345 I C -1.943 174.180 176.117 0.010 0.000 0.987 345 I CA -3.214 58.093 61.300 0.012 0.000 1.225 345 I CB 0.748 38.758 38.000 0.016 0.000 1.366 345 I HN 0.274 nan 8.210 nan 0.000 0.466 346 P HA 0.040 nan 4.420 nan 0.000 0.262 346 P C -0.106 177.196 177.300 0.003 0.000 1.182 346 P CA 0.424 63.526 63.100 0.004 0.000 0.761 346 P CB 0.474 32.176 31.700 0.004 0.000 0.795 347 N N -1.345 117.354 118.700 -0.002 0.000 2.980 347 N HA -0.124 4.639 4.740 0.038 0.000 0.219 347 N C 0.188 175.692 175.510 -0.010 0.000 0.883 347 N CA 1.236 54.282 53.050 -0.006 0.000 1.018 347 N CB -1.353 37.133 38.487 -0.001 0.000 1.041 347 N HN 0.693 nan 8.380 nan 0.000 0.592 348 E N 1.889 122.086 120.200 -0.004 0.000 2.604 348 E HA -0.088 4.284 4.350 0.038 0.000 0.267 348 E C 0.364 176.945 176.600 -0.033 0.000 0.970 348 E CA 0.609 57.008 56.400 -0.001 0.000 0.956 348 E CB 0.573 30.280 29.700 0.012 0.000 0.939 348 E HN 0.024 nan 8.360 nan 0.000 0.465 349 K N 2.680 123.053 120.400 -0.045 0.000 2.249 349 K HA 0.272 4.614 4.320 0.038 0.000 0.280 349 K C -0.793 175.637 176.600 -0.283 0.000 1.033 349 K CA -0.859 55.315 56.287 -0.187 0.000 0.946 349 K CB 0.304 32.688 32.500 -0.194 0.000 1.005 349 K HN 0.445 nan 8.250 nan 0.000 0.469 350 L N 5.151 126.157 121.223 -0.360 0.000 2.365 350 L HA 0.450 4.813 4.340 0.038 0.000 0.273 350 L C -1.202 175.591 176.870 -0.128 0.000 1.000 350 L CA -0.583 54.181 54.840 -0.127 0.000 0.819 350 L CB 1.178 43.264 42.059 0.046 0.000 1.284 350 L HN 0.481 nan 8.230 nan 0.000 0.418 351 Y N 2.476 122.972 120.300 0.325 0.000 2.512 351 Y HA 0.579 5.151 4.550 0.037 0.000 0.348 351 Y C -2.233 173.659 175.900 -0.014 0.000 0.990 351 Y CA -3.213 55.044 58.100 0.260 0.000 1.033 351 Y CB 0.978 39.629 38.460 0.319 0.000 1.259 351 Y HN 0.449 nan 8.280 nan 0.000 0.461 352 P HA 0.062 nan 4.420 nan 0.000 0.261 352 P C -0.758 176.489 177.300 -0.087 0.000 1.183 352 P CA 0.383 63.221 63.100 -0.437 0.000 0.761 352 P CB 0.576 32.118 31.700 -0.264 0.000 0.785 353 S N 1.320 116.986 115.700 -0.057 0.000 2.549 353 S HA 0.566 5.059 4.470 0.038 0.000 0.280 353 S C -0.456 174.167 174.600 0.039 0.000 1.109 353 S CA -0.714 57.526 58.200 0.067 0.000 0.905 353 S CB 1.494 64.851 63.200 0.263 0.000 1.081 353 S HN 0.499 nan 8.310 nan 0.000 0.477 354 S N 0.593 116.302 115.700 0.014 0.000 2.565 354 S HA 0.787 5.279 4.470 0.038 0.000 0.290 354 S C -0.338 174.219 174.600 -0.072 0.000 1.150 354 S CA -0.810 57.336 58.200 -0.090 0.000 1.058 354 S CB 1.470 64.614 63.200 -0.093 0.000 1.032 354 S HN 0.923 nan 8.310 nan 0.000 0.510 355 V N 2.201 121.973 119.914 -0.236 0.000 2.604 355 V HA 0.811 4.954 4.120 0.038 0.000 0.305 355 V C -2.051 173.784 176.094 -0.431 0.000 1.043 355 V CA -0.830 61.388 62.300 -0.138 0.000 0.888 355 V CB 0.966 32.819 31.823 0.050 0.000 0.995 355 V HN 0.978 nan 8.190 nan 0.000 0.429 356 W N 3.438 124.566 121.300 -0.287 0.000 2.736 356 W HA 0.826 5.510 4.660 0.041 0.000 0.335 356 W C 0.625 177.038 176.519 -0.176 0.000 1.059 356 W CA -0.190 56.976 57.345 -0.298 0.000 1.226 356 W CB 2.225 31.355 29.460 -0.550 0.000 1.416 356 W HN 0.957 nan 8.180 nan 0.000 0.505 357 G N 1.668 110.530 108.800 0.104 0.000 2.557 357 G HA2 0.413 4.395 3.960 0.038 0.000 0.292 357 G HA3 0.413 4.395 3.960 0.038 0.000 0.292 357 G C -1.952 173.013 174.900 0.107 0.000 1.237 357 G CA -1.097 44.043 45.100 0.066 0.000 0.978 357 G HN 0.260 nan 8.290 nan 0.000 0.498 358 P HA 0.065 nan 4.420 nan 0.000 0.227 358 P C 1.114 178.326 177.300 -0.147 0.000 1.161 358 P CA 0.492 63.421 63.100 -0.285 0.000 0.788 358 P CB 0.118 31.212 31.700 -1.010 0.000 0.822 359 T N -0.344 114.254 114.554 0.073 0.000 2.795 359 T HA 0.009 4.382 4.350 0.038 0.000 0.314 359 T C 1.147 176.004 174.700 0.262 0.000 1.069 359 T CA 0.204 62.489 62.100 0.308 0.000 1.071 359 T CB 0.227 69.354 68.868 0.432 0.000 0.988 359 T HN 0.033 nan 8.240 nan 0.000 0.543 360 C N 1.918 121.339 119.300 0.202 0.000 2.573 360 C HA 0.147 4.630 4.460 0.038 0.000 0.273 360 C C 0.865 175.967 174.990 0.185 0.000 1.346 360 C CA -0.410 58.694 59.018 0.144 0.000 1.702 360 C CB -1.431 26.341 27.740 0.054 0.000 1.751 360 C HN 0.729 nan 8.230 nan 0.000 0.583 361 D N -0.256 120.318 120.400 0.290 0.000 2.177 361 D HA 0.306 4.969 4.640 0.038 0.000 0.247 361 D C 1.225 177.698 176.300 0.287 0.000 1.063 361 D CA 0.073 54.263 54.000 0.317 0.000 0.867 361 D CB 1.609 42.704 40.800 0.492 0.000 1.168 361 D HN 0.213 nan 8.370 nan 0.000 0.445 362 G N 2.617 111.552 108.800 0.225 0.000 2.471 362 G HA2 -0.150 3.833 3.960 0.038 0.000 0.219 362 G HA3 -0.150 3.833 3.960 0.038 0.000 0.219 362 G C 1.147 176.234 174.900 0.312 0.000 1.125 362 G CA 0.247 45.490 45.100 0.239 0.000 0.775 362 G HN 0.462 nan 8.290 nan 0.000 0.548 363 L N 0.698 122.059 121.223 0.230 0.000 2.558 363 L HA 0.210 4.572 4.340 0.038 0.000 0.225 363 L C 0.722 177.661 176.870 0.115 0.000 1.128 363 L CA -0.069 54.857 54.840 0.143 0.000 0.868 363 L CB 0.030 42.131 42.059 0.070 0.000 1.006 363 L HN 0.082 nan 8.230 nan 0.000 0.454 364 D N 1.041 121.578 120.400 0.228 0.000 2.551 364 D HA 0.054 4.717 4.640 0.038 0.000 0.223 364 D C -0.009 176.374 176.300 0.138 0.000 1.144 364 D CA 0.172 54.290 54.000 0.196 0.000 1.025 364 D CB 0.007 41.024 40.800 0.363 0.000 1.085 364 D HN 0.266 nan 8.370 nan 0.000 0.506 365 Q N 2.496 122.238 119.800 -0.098 0.000 2.356 365 Q HA 0.412 4.774 4.340 0.038 0.000 0.270 365 Q C 0.023 175.752 176.000 -0.452 0.000 1.058 365 Q CA -0.690 54.839 55.803 -0.457 0.000 0.802 365 Q CB 1.665 29.942 28.738 -0.769 0.000 1.303 365 Q HN 0.333 nan 8.270 nan 0.000 0.444 366 I N 2.022 122.257 120.570 -0.559 0.000 3.172 366 I HA 0.187 4.380 4.170 0.038 0.000 0.278 366 I C -0.313 175.549 176.117 -0.424 0.000 1.174 366 I CA 0.258 61.217 61.300 -0.569 0.000 1.445 366 I CB 1.389 38.870 38.000 -0.865 0.000 1.175 366 I HN 0.321 nan 8.210 nan 0.000 0.447 367 V N 0.596 120.255 119.914 -0.424 0.000 2.851 367 V HA 0.216 4.359 4.120 0.038 0.000 0.307 367 V C 0.404 176.329 176.094 -0.282 0.000 1.129 367 V CA -0.527 61.623 62.300 -0.251 0.000 0.932 367 V CB 2.527 34.265 31.823 -0.142 0.000 1.024 367 V HN 0.006 nan 8.190 nan 0.000 0.426 368 E N 2.934 123.033 120.200 -0.170 0.000 2.127 368 E HA 0.199 4.572 4.350 0.038 0.000 0.191 368 E C 0.660 177.208 176.600 -0.087 0.000 0.964 368 E CA 0.678 56.975 56.400 -0.170 0.000 0.832 368 E CB 0.488 30.121 29.700 -0.112 0.000 0.790 368 E HN 0.562 nan 8.360 nan 0.000 0.465 369 R N -0.362 120.123 120.500 -0.025 0.000 2.659 369 R HA 0.194 4.557 4.340 0.038 0.000 0.290 369 R C -2.042 174.260 176.300 0.003 0.000 1.253 369 R CA -0.348 55.726 56.100 -0.042 0.000 1.010 369 R CB 0.561 30.826 30.300 -0.059 0.000 1.236 369 R HN -0.019 nan 8.270 nan 0.000 0.413 370 Y N 2.563 122.782 120.300 -0.136 0.000 2.457 370 Y HA 0.350 4.924 4.550 0.041 0.000 0.343 370 Y C -1.267 174.562 175.900 -0.119 0.000 0.994 370 Y CA -0.794 57.273 58.100 -0.055 0.000 1.031 370 Y CB 1.411 39.878 38.460 0.012 0.000 1.246 370 Y HN 0.455 nan 8.280 nan 0.000 0.449 371 Y N 6.068 126.265 120.300 -0.173 0.000 2.537 371 Y HA 0.377 4.949 4.550 0.037 0.000 0.339 371 Y C -0.487 175.525 175.900 0.187 0.000 1.066 371 Y CA 0.541 58.648 58.100 0.010 0.000 1.357 371 Y CB 0.295 38.686 38.460 -0.115 0.000 1.175 371 Y HN 0.389 nan 8.280 nan 0.000 0.525 372 L N 6.579 127.991 121.223 0.314 0.000 2.354 372 L HA 0.548 4.911 4.340 0.038 0.000 0.264 372 L C -2.286 174.756 176.870 0.288 0.000 1.008 372 L CA -2.577 52.437 54.840 0.289 0.000 0.819 372 L CB 2.285 44.504 42.059 0.267 0.000 1.339 372 L HN 0.393 nan 8.230 nan 0.000 0.420 373 P HA -0.090 nan 4.420 nan 0.000 0.269 373 P C -0.789 176.619 177.300 0.180 0.000 1.211 373 P CA -0.104 63.096 63.100 0.167 0.000 0.781 373 P CB 0.461 32.204 31.700 0.073 0.000 0.877 374 E N 1.817 122.130 120.200 0.188 0.000 2.351 374 E HA 0.083 4.456 4.350 0.038 0.000 0.266 374 E C -0.297 176.200 176.600 -0.172 0.000 1.031 374 E CA -0.211 56.105 56.400 -0.140 0.000 0.911 374 E CB 0.132 29.710 29.700 -0.203 0.000 0.986 374 E HN 0.196 nan 8.360 nan 0.000 0.446 375 M N 2.831 122.274 119.600 -0.262 0.000 2.528 375 M HA 0.313 4.816 4.480 0.038 0.000 0.318 375 M C -0.393 175.804 176.300 -0.170 0.000 1.195 375 M CA -0.755 54.339 55.300 -0.344 0.000 1.000 375 M CB 1.557 33.616 32.600 -0.901 0.000 1.615 375 M HN 0.448 nan 8.290 nan 0.000 0.469 376 Q N 1.161 120.877 119.800 -0.139 0.000 2.340 376 Q HA 0.440 4.803 4.340 0.038 0.000 0.268 376 Q C -0.817 175.142 176.000 -0.067 0.000 1.031 376 Q CA -0.796 54.970 55.803 -0.062 0.000 0.804 376 Q CB 2.108 30.820 28.738 -0.044 0.000 1.286 376 Q HN 0.520 nan 8.270 nan 0.000 0.448 377 V N 2.051 121.954 119.914 -0.019 0.000 2.814 377 V HA -0.040 4.103 4.120 0.038 0.000 0.298 377 V C 1.497 177.540 176.094 -0.084 0.000 1.195 377 V CA 2.402 64.679 62.300 -0.039 0.000 1.323 377 V CB -0.344 31.474 31.823 -0.009 0.000 0.842 377 V HN 1.123 nan 8.190 nan 0.000 0.494 378 G N 3.098 111.805 108.800 -0.155 0.000 2.213 378 G HA2 -0.176 3.807 3.960 0.038 0.000 0.226 378 G HA3 -0.176 3.807 3.960 0.038 0.000 0.226 378 G C 0.082 174.815 174.900 -0.277 0.000 0.992 378 G CA 0.196 45.179 45.100 -0.195 0.000 0.632 378 G HN 0.680 nan 8.290 nan 0.000 0.511 379 E N -1.150 118.910 120.200 -0.234 0.000 2.385 379 E HA 0.530 4.903 4.350 0.038 0.000 0.254 379 E C -0.568 175.820 176.600 -0.354 0.000 1.228 379 E CA -0.535 55.757 56.400 -0.180 0.000 0.956 379 E CB 0.657 30.298 29.700 -0.098 0.000 1.116 379 E HN 0.317 nan 8.360 nan 0.000 0.507 380 W N 0.705 121.971 121.300 -0.057 0.000 2.739 380 W HA 0.414 5.096 4.660 0.037 0.000 0.331 380 W C -0.908 175.549 176.519 -0.103 0.000 1.049 380 W CA -0.464 56.849 57.345 -0.054 0.000 1.234 380 W CB 0.950 30.391 29.460 -0.031 0.000 1.404 380 W HN 0.176 nan 8.180 nan 0.000 0.477 381 L N 4.095 125.395 121.223 0.127 0.000 2.325 381 L HA 0.585 4.948 4.340 0.038 0.000 0.278 381 L C -0.298 176.548 176.870 -0.040 0.000 1.023 381 L CA -0.949 53.862 54.840 -0.047 0.000 0.811 381 L CB 0.987 42.993 42.059 -0.087 0.000 1.249 381 L HN 0.232 nan 8.230 nan 0.000 0.431 382 L N 2.808 123.891 121.223 -0.233 0.000 2.317 382 L HA 0.518 4.881 4.340 0.038 0.000 0.281 382 L C -1.183 175.398 176.870 -0.481 0.000 1.024 382 L CA -0.395 54.328 54.840 -0.194 0.000 0.810 382 L CB 1.443 43.428 42.059 -0.123 0.000 1.240 382 L HN 0.358 nan 8.230 nan 0.000 0.427 383 F N 0.778 120.746 119.950 0.031 0.000 2.460 383 F HA 0.396 4.940 4.527 0.028 0.000 0.341 383 F C 0.483 176.324 175.800 0.069 0.000 1.130 383 F CA -0.652 57.391 58.000 0.072 0.000 0.962 383 F CB 1.483 40.591 39.000 0.181 0.000 1.171 383 F HN 0.460 nan 8.300 nan 0.000 0.436 384 E N 1.262 121.557 120.200 0.157 0.000 2.322 384 E HA 0.199 4.571 4.350 0.038 0.000 0.257 384 E C -0.664 176.044 176.600 0.180 0.000 1.155 384 E CA -0.628 55.862 56.400 0.149 0.000 0.936 384 E CB 0.402 30.157 29.700 0.090 0.000 1.130 384 E HN 0.473 nan 8.360 nan 0.000 0.465 385 D N 0.600 121.095 120.400 0.158 0.000 2.699 385 D HA -0.176 4.487 4.640 0.038 0.000 0.239 385 D C -0.393 176.000 176.300 0.155 0.000 1.136 385 D CA 0.797 54.883 54.000 0.143 0.000 0.668 385 D CB -0.492 40.383 40.800 0.125 0.000 1.060 385 D HN 0.375 nan 8.370 nan 0.000 0.429 386 M N -0.588 119.133 119.600 0.201 0.000 2.869 386 M HA 0.221 4.724 4.480 0.038 0.000 0.353 386 M C 1.795 178.112 176.300 0.029 0.000 1.224 386 M CA -0.008 55.395 55.300 0.171 0.000 0.917 386 M CB 0.788 33.550 32.600 0.270 0.000 1.322 386 M HN 0.114 nan 8.290 nan 0.000 0.516 387 G N 0.941 109.724 108.800 -0.028 0.000 2.403 387 G HA2 0.167 4.150 3.960 0.038 0.000 0.216 387 G HA3 0.167 4.150 3.960 0.038 0.000 0.216 387 G C 0.551 175.233 174.900 -0.364 0.000 1.154 387 G CA 0.400 45.346 45.100 -0.258 0.000 0.784 387 G HN 0.533 nan 8.290 nan 0.000 0.538 388 A N -1.228 121.481 122.820 -0.185 0.000 2.318 388 A HA 0.641 4.983 4.320 0.038 0.000 0.324 388 A C -0.268 177.226 177.584 -0.151 0.000 1.170 388 A CA -0.815 51.071 52.037 -0.251 0.000 0.810 388 A CB 0.267 19.214 19.000 -0.088 0.000 1.198 388 A HN 0.710 nan 8.150 nan 0.000 0.484 389 Y N 1.105 121.348 120.300 -0.096 0.000 3.168 389 Y HA -0.333 4.256 4.550 0.066 0.000 0.207 389 Y C 1.522 177.365 175.900 -0.096 0.000 1.280 389 Y CA 1.081 59.127 58.100 -0.089 0.000 1.235 389 Y CB -2.179 36.253 38.460 -0.046 0.000 1.370 389 Y HN 0.988 nan 8.280 nan 0.000 0.537 390 T N -5.352 109.145 114.554 -0.095 0.000 3.426 390 T HA 0.075 4.447 4.350 0.038 0.000 0.195 390 T C 1.642 176.286 174.700 -0.093 0.000 0.963 390 T CA 0.580 62.629 62.100 -0.084 0.000 1.154 390 T CB -0.845 67.962 68.868 -0.100 0.000 1.377 390 T HN 0.430 nan 8.240 nan 0.000 0.342 391 V N 2.977 122.770 119.914 -0.201 0.000 2.317 391 V HA -0.189 3.954 4.120 0.038 0.000 0.251 391 V C 2.749 178.785 176.094 -0.097 0.000 1.065 391 V CA 2.394 64.617 62.300 -0.129 0.000 1.049 391 V CB -2.054 29.634 31.823 -0.226 0.000 0.651 391 V HN 0.692 nan 8.190 nan 0.000 0.450 392 V N 0.034 119.863 119.914 -0.141 0.000 2.568 392 V HA 0.033 4.176 4.120 0.038 0.000 0.253 392 V C 2.391 178.438 176.094 -0.078 0.000 1.072 392 V CA 2.175 64.410 62.300 -0.109 0.000 1.084 392 V CB -1.709 30.038 31.823 -0.126 0.000 0.676 392 V HN 0.652 nan 8.190 nan 0.000 0.469 393 G N 0.730 109.493 108.800 -0.062 0.000 3.088 393 G HA2 0.152 4.135 3.960 0.038 0.000 0.217 393 G HA3 0.152 4.135 3.960 0.038 0.000 0.217 393 G C 0.723 175.620 174.900 -0.005 0.000 1.159 393 G CA 0.570 45.614 45.100 -0.094 0.000 0.760 393 G HN 0.759 nan 8.290 nan 0.000 0.550 394 T N -0.527 114.051 114.554 0.039 0.000 2.900 394 T HA 0.473 4.846 4.350 0.038 0.000 0.307 394 T C 0.433 175.214 174.700 0.134 0.000 1.065 394 T CA 0.260 62.424 62.100 0.108 0.000 1.105 394 T CB 1.625 70.562 68.868 0.115 0.000 0.979 394 T HN 0.407 nan 8.240 nan 0.000 0.544 395 S N 0.490 116.318 115.700 0.214 0.000 2.671 395 S HA 0.600 5.093 4.470 0.038 0.000 0.299 395 S C 0.355 175.111 174.600 0.259 0.000 1.116 395 S CA -0.315 58.023 58.200 0.231 0.000 0.912 395 S CB 1.683 65.057 63.200 0.291 0.000 1.130 395 S HN 1.308 nan 8.310 nan 0.000 0.501 396 S N 0.754 116.584 115.700 0.216 0.000 2.562 396 S HA 0.314 4.806 4.470 0.038 0.000 0.246 396 S C -0.147 174.548 174.600 0.158 0.000 1.056 396 S CA -0.614 57.696 58.200 0.183 0.000 1.042 396 S CB -0.888 62.382 63.200 0.117 0.000 0.822 396 S HN 0.685 nan 8.310 nan 0.000 0.465 397 F N 3.630 123.604 119.950 0.039 0.000 2.579 397 F HA 0.066 4.615 4.527 0.037 0.000 0.397 397 F C 1.148 176.882 175.800 -0.110 0.000 1.027 397 F CA 1.008 58.936 58.000 -0.121 0.000 1.217 397 F CB -0.699 38.030 39.000 -0.452 0.000 0.986 397 F HN 0.713 nan 8.300 nan 0.000 0.551 398 N N 2.481 120.778 118.700 -0.671 0.000 2.994 398 N HA -0.195 4.568 4.740 0.038 0.000 0.221 398 N C 0.874 175.983 175.510 -0.669 0.000 0.900 398 N CA 0.545 53.137 53.050 -0.764 0.000 1.008 398 N CB -1.414 36.677 38.487 -0.659 0.000 1.053 398 N HN 1.311 nan 8.380 nan 0.000 0.580 399 G N -0.701 107.833 108.800 -0.442 0.000 2.308 399 G HA2 -0.307 3.675 3.960 0.038 0.000 0.221 399 G HA3 -0.307 3.675 3.960 0.038 0.000 0.221 399 G C 0.204 174.882 174.900 -0.370 0.000 1.032 399 G CA 0.120 44.957 45.100 -0.438 0.000 0.623 399 G HN 0.287 nan 8.290 nan 0.000 0.506 400 F N 2.275 122.218 119.950 -0.012 0.000 2.589 400 F HA 0.460 5.009 4.527 0.038 0.000 0.352 400 F C 1.096 176.936 175.800 0.067 0.000 1.168 400 F CA 0.174 58.198 58.000 0.040 0.000 1.353 400 F CB 0.489 39.529 39.000 0.066 0.000 1.116 400 F HN 0.056 nan 8.300 nan 0.000 0.608 401 Q N 1.023 120.990 119.800 0.278 0.000 2.387 401 Q HA 0.413 4.776 4.340 0.038 0.000 0.273 401 Q C -0.561 175.554 176.000 0.192 0.000 1.089 401 Q CA -0.906 55.008 55.803 0.185 0.000 0.824 401 Q CB 1.985 30.808 28.738 0.142 0.000 1.367 401 Q HN 0.708 nan 8.270 nan 0.000 0.443 402 S N 0.114 115.913 115.700 0.166 0.000 2.693 402 S HA 0.651 5.144 4.470 0.038 0.000 0.276 402 S C -2.362 172.340 174.600 0.169 0.000 1.192 402 S CA -1.347 56.955 58.200 0.170 0.000 0.994 402 S CB 0.294 63.594 63.200 0.168 0.000 1.012 402 S HN 0.258 nan 8.310 nan 0.000 0.550 403 P HA 0.174 nan 4.420 nan 0.000 0.262 403 P C -0.224 177.210 177.300 0.223 0.000 1.199 403 P CA 0.319 63.527 63.100 0.178 0.000 0.763 403 P CB -0.084 31.642 31.700 0.044 0.000 0.790 404 T N 4.030 118.678 114.554 0.158 0.000 2.934 404 T HA 0.029 4.402 4.350 0.038 0.000 0.321 404 T C 0.740 175.448 174.700 0.013 0.000 1.080 404 T CA 0.502 62.614 62.100 0.021 0.000 1.132 404 T CB -0.047 68.758 68.868 -0.104 0.000 1.039 404 T HN 0.189 nan 8.240 nan 0.000 0.543 405 I N 2.432 122.901 120.570 -0.169 0.000 2.354 405 I HA 0.344 4.537 4.170 0.038 0.000 0.292 405 I C -0.610 175.052 176.117 -0.758 0.000 0.989 405 I CA -0.812 60.324 61.300 -0.272 0.000 1.188 405 I CB 0.877 38.730 38.000 -0.244 0.000 1.342 405 I HN 0.574 nan 8.210 nan 0.000 0.457 406 Y N 5.010 125.158 120.300 -0.253 0.000 2.361 406 Y HA 0.462 5.033 4.550 0.035 0.000 0.332 406 Y C -0.605 175.017 175.900 -0.462 0.000 1.101 406 Y CA -0.505 57.407 58.100 -0.313 0.000 1.137 406 Y CB 1.211 39.597 38.460 -0.123 0.000 1.207 406 Y HN 0.334 nan 8.280 nan 0.000 0.463 407 Y N 1.439 121.800 120.300 0.100 0.000 2.352 407 Y HA 0.567 5.132 4.550 0.026 0.000 0.339 407 Y C -0.260 175.643 175.900 0.005 0.000 0.992 407 Y CA -1.065 57.032 58.100 -0.005 0.000 1.100 407 Y CB 1.700 40.145 38.460 -0.024 0.000 1.192 407 Y HN 0.380 nan 8.280 nan 0.000 0.458 408 V N 4.201 124.192 119.914 0.128 0.000 2.815 408 V HA 0.628 4.770 4.120 0.038 0.000 0.314 408 V C -1.331 174.793 176.094 0.050 0.000 1.064 408 V CA -0.868 61.474 62.300 0.070 0.000 0.952 408 V CB 2.139 33.983 31.823 0.034 0.000 1.020 408 V HN 0.567 nan 8.190 nan 0.000 0.439 409 V N 6.032 125.964 119.914 0.031 0.000 2.240 409 V HA 0.421 4.564 4.120 0.038 0.000 0.265 409 V C 0.602 176.703 176.094 0.012 0.000 1.073 409 V CA -0.040 62.269 62.300 0.016 0.000 0.857 409 V CB 0.840 32.667 31.823 0.007 0.000 1.114 409 V HN 1.059 nan 8.190 nan 0.000 0.469 410 S N 5.906 121.613 115.700 0.012 0.000 3.205 410 S HA 0.098 4.591 4.470 0.038 0.000 0.381 410 S C 1.066 175.673 174.600 0.011 0.000 1.122 410 S CA 0.698 58.904 58.200 0.011 0.000 1.485 410 S CB -0.528 62.680 63.200 0.013 0.000 1.058 410 S HN 1.125 nan 8.310 nan 0.000 0.570 411 G N 0.000 108.805 108.800 0.009 0.000 5.446 411 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 411 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 411 G CA 0.000 45.105 45.100 0.008 0.000 0.502 411 G HN 0.000 nan 8.290 nan 0.000 0.925