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 1nm2_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMLVLVAPGQ GAQTPGFLTD WLALPGAADR VAAWSDAIGL DLAHFGTKAD DATA SEQUENCE ADEIRDTSVA QPLLVAAGIL SAAALGTXXX XXXXXXXGFT PGAVAGHSVG DATA SEQUENCE EITAAVFAGV LDDTAALSLV RRRGLAMAEA AAVTETGMSA LLGGDPEVSV DATA SEQUENCE AHLERLGLTP ANVNGAGQIV AAGTMEQLAA LNEDKPEGVR KVVPLKVAGA DATA SEQUENCE FHTRHMAPAV DKLAEAAKAL TPADPKVTYV SNKDGRAVAS GTEVLDRLVG DATA SEQUENCE QVANPVRWDL CMETFKELGV TAIIEVCPGG TLTGLAKRAL PGVKTLALKT DATA SEQUENCE PDDLDAAREL VAEHT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.386 175.328 0.096 0.000 0.993 0 H CA 0.000 56.103 56.048 0.092 0.000 1.023 0 H CB 0.000 29.798 29.762 0.060 0.000 1.292 1 M N 3.090 122.847 119.600 0.260 0.000 2.182 1 M HA 0.197 4.677 4.480 -0.000 0.000 0.266 1 M C -1.632 174.703 176.300 0.059 0.000 0.989 1 M CA -0.642 54.734 55.300 0.127 0.000 1.003 1 M CB 1.702 34.348 32.600 0.076 0.000 1.812 1 M HN 0.507 nan 8.290 nan 0.000 0.472 2 L N 5.848 127.093 121.223 0.037 0.000 2.295 2 L HA 0.746 5.085 4.340 -0.000 0.000 0.285 2 L C -1.380 175.445 176.870 -0.075 0.000 1.035 2 L CA -0.274 54.538 54.840 -0.046 0.000 0.806 2 L CB 1.531 43.589 42.059 -0.001 0.000 1.214 2 L HN 0.452 nan 8.230 nan 0.000 0.426 3 V N 6.154 125.965 119.914 -0.171 0.000 2.409 3 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 3 V C -0.475 175.517 176.094 -0.171 0.000 1.020 3 V CA -0.603 61.539 62.300 -0.264 0.000 0.848 3 V CB 1.466 32.903 31.823 -0.643 0.000 0.990 3 V HN 0.659 nan 8.190 nan 0.000 0.430 4 L N 7.940 129.122 121.223 -0.070 0.000 2.257 4 L HA 0.721 5.061 4.340 -0.000 0.000 0.290 4 L C -0.172 176.756 176.870 0.096 0.000 1.044 4 L CA 0.122 54.965 54.840 0.006 0.000 0.810 4 L CB 1.392 43.445 42.059 -0.010 0.000 1.193 4 L HN 0.591 nan 8.230 nan 0.000 0.425 5 V N 2.593 122.583 119.914 0.127 0.000 2.864 5 V HA 1.034 5.154 4.120 -0.000 0.000 0.314 5 V C -0.276 175.945 176.094 0.212 0.000 1.073 5 V CA -0.411 62.026 62.300 0.227 0.000 0.956 5 V CB 1.411 33.426 31.823 0.319 0.000 1.023 5 V HN 1.009 nan 8.190 nan 0.000 0.435 6 A N 4.427 127.355 122.820 0.180 0.000 2.355 6 A HA 0.984 5.304 4.320 -0.000 0.000 0.317 6 A C -2.680 174.888 177.584 -0.026 0.000 1.094 6 A CA -1.958 50.137 52.037 0.098 0.000 0.764 6 A CB 1.635 20.684 19.000 0.082 0.000 1.230 6 A HN 0.816 nan 8.150 nan 0.000 0.448 7 P HA 0.448 nan 4.420 nan 0.000 0.279 7 P C 0.271 177.497 177.300 -0.123 0.000 1.282 7 P CA 0.094 63.108 63.100 -0.144 0.000 0.788 7 P CB 1.184 32.794 31.700 -0.151 0.000 1.139 8 G N -1.034 107.676 108.800 -0.150 0.000 3.175 8 G HA2 0.286 4.246 3.960 -0.000 0.000 0.255 8 G HA3 0.286 4.246 3.960 -0.000 0.000 0.255 8 G C -0.766 174.072 174.900 -0.103 0.000 1.352 8 G CA -0.709 44.342 45.100 -0.083 0.000 1.037 8 G HN 0.477 nan 8.290 nan 0.000 0.556 9 Q N -0.671 119.100 119.800 -0.048 0.000 2.333 9 Q HA 0.331 4.671 4.340 -0.000 0.000 0.299 9 Q C 1.196 177.157 176.000 -0.065 0.000 1.067 9 Q CA 1.609 57.389 55.803 -0.039 0.000 0.943 9 Q CB 0.761 29.519 28.738 0.033 0.000 1.233 9 Q HN 1.270 nan 8.270 nan 0.000 0.401 10 G N 0.987 109.743 108.800 -0.075 0.000 2.284 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 10 G C 0.825 175.649 174.900 -0.126 0.000 1.009 10 G CA 0.318 45.367 45.100 -0.084 0.000 0.625 10 G HN 0.725 nan 8.290 nan 0.000 0.501 11 A N 0.616 123.334 122.820 -0.170 0.000 1.968 11 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 11 A C 1.604 179.000 177.584 -0.313 0.000 1.169 11 A CA 1.995 53.903 52.037 -0.216 0.000 0.638 11 A CB -0.340 18.523 19.000 -0.227 0.000 0.812 11 A HN 1.113 nan 8.150 nan 0.000 0.446 12 Q N 1.327 120.911 119.800 -0.360 0.000 2.352 12 Q HA 0.345 4.685 4.340 -0.000 0.000 0.260 12 Q C -0.575 175.282 176.000 -0.239 0.000 0.976 12 Q CA 0.735 56.213 55.803 -0.541 0.000 0.881 12 Q CB 0.251 28.772 28.738 -0.362 0.000 1.235 12 Q HN 0.377 nan 8.270 nan 0.000 0.419 13 T N -1.080 113.390 114.554 -0.141 0.000 2.896 13 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 13 T C -2.843 171.995 174.700 0.231 0.000 1.108 13 T CA -2.157 59.978 62.100 0.058 0.000 1.004 13 T CB 1.411 70.306 68.868 0.046 0.000 1.159 13 T HN 0.396 nan 8.240 nan 0.000 0.499 14 P HA 0.276 nan 4.420 nan 0.000 0.261 14 P C 1.169 178.563 177.300 0.157 0.000 1.183 14 P CA 1.405 64.593 63.100 0.148 0.000 0.761 14 P CB -0.002 31.749 31.700 0.085 0.000 0.785 15 G N 3.300 112.172 108.800 0.120 0.000 2.175 15 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.265 15 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.265 15 G C 0.656 175.612 174.900 0.092 0.000 0.979 15 G CA 0.458 45.595 45.100 0.061 0.000 0.663 15 G HN 0.607 nan 8.290 nan 0.000 0.533 16 F N -0.643 119.359 119.950 0.086 0.000 2.333 16 F HA 0.271 4.798 4.527 0.000 0.000 0.300 16 F C 1.905 177.840 175.800 0.225 0.000 1.083 16 F CA 1.361 59.441 58.000 0.132 0.000 1.395 16 F CB -0.303 38.761 39.000 0.106 0.000 1.056 16 F HN 0.171 nan 8.300 nan 0.000 0.529 17 L N 0.782 121.563 121.223 -0.737 0.000 2.509 17 L HA 0.076 4.416 4.340 -0.000 0.000 0.222 17 L C 2.069 178.923 176.870 -0.026 0.000 1.123 17 L CA 1.108 55.684 54.840 -0.441 0.000 0.856 17 L CB -1.078 40.584 42.059 -0.661 0.000 0.985 17 L HN 0.210 nan 8.230 nan 0.000 0.456 18 T N -0.193 114.335 114.554 -0.044 0.000 2.565 18 T HA -0.263 4.087 4.350 -0.000 0.000 0.265 18 T C 1.368 176.061 174.700 -0.011 0.000 1.082 18 T CA 2.120 64.210 62.100 -0.016 0.000 1.173 18 T CB -0.346 68.513 68.868 -0.015 0.000 0.864 18 T HN 0.341 nan 8.240 nan 0.000 0.425 19 D N -0.208 120.165 120.400 -0.046 0.000 2.178 19 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 19 D C 1.731 177.899 176.300 -0.219 0.000 0.980 19 D CA 0.769 54.666 54.000 -0.171 0.000 0.842 19 D CB -0.368 40.260 40.800 -0.288 0.000 0.948 19 D HN 0.606 nan 8.370 nan 0.000 0.472 20 W N 0.416 121.703 121.300 -0.023 0.000 2.402 20 W HA -0.018 4.641 4.660 -0.000 0.000 0.286 20 W C 1.910 178.417 176.519 -0.021 0.000 1.221 20 W CA -0.117 57.224 57.345 -0.008 0.000 1.257 20 W CB -0.269 29.194 29.460 0.005 0.000 1.120 20 W HN -0.045 nan 8.180 nan 0.000 0.551 21 L N 0.189 121.502 121.223 0.151 0.000 2.362 21 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 21 L C 2.243 179.127 176.870 0.024 0.000 1.134 21 L CA 1.592 56.473 54.840 0.068 0.000 0.807 21 L CB -1.976 40.100 42.059 0.029 0.000 0.927 21 L HN 0.059 nan 8.230 nan 0.000 0.447 22 A N -0.770 122.050 122.820 0.000 0.000 2.119 22 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 22 A C 1.282 178.852 177.584 -0.023 0.000 1.152 22 A CA 0.013 52.035 52.037 -0.025 0.000 0.708 22 A CB -0.307 18.661 19.000 -0.053 0.000 0.805 22 A HN 0.280 nan 8.150 nan 0.000 0.460 23 L N 1.934 123.153 121.223 -0.006 0.000 2.455 23 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 23 L C -1.932 174.941 176.870 0.006 0.000 1.174 23 L CA -1.697 53.145 54.840 0.003 0.000 0.869 23 L CB 0.216 42.303 42.059 0.048 0.000 1.130 23 L HN 0.144 nan 8.230 nan 0.000 0.474 24 P HA -0.041 nan 4.420 nan 0.000 0.260 24 P C 0.797 178.093 177.300 -0.007 0.000 1.185 24 P CA 0.929 64.025 63.100 -0.007 0.000 0.763 24 P CB 0.821 32.517 31.700 -0.006 0.000 0.776 25 G N 3.291 112.078 108.800 -0.021 0.000 2.258 25 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.233 25 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.233 25 G C 1.135 175.996 174.900 -0.064 0.000 1.006 25 G CA 0.545 45.622 45.100 -0.039 0.000 0.620 25 G HN 0.677 nan 8.290 nan 0.000 0.511 26 A N 0.879 123.677 122.820 -0.036 0.000 1.877 26 A HA 0.386 4.706 4.320 -0.000 0.000 0.216 26 A C 2.881 180.411 177.584 -0.090 0.000 1.186 26 A CA 3.169 55.179 52.037 -0.045 0.000 0.620 26 A CB -1.020 18.006 19.000 0.043 0.000 0.822 26 A HN 1.847 nan 8.150 nan 0.000 0.443 27 A N 0.031 122.817 122.820 -0.056 0.000 1.908 27 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 27 A C 1.785 179.310 177.584 -0.099 0.000 1.181 27 A CA 1.896 53.898 52.037 -0.058 0.000 0.627 27 A CB -0.620 18.360 19.000 -0.034 0.000 0.818 27 A HN 0.527 nan 8.150 nan 0.000 0.445 28 D N -0.450 119.885 120.400 -0.109 0.000 2.097 28 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 28 D C 2.223 178.387 176.300 -0.227 0.000 0.989 28 D CA 1.273 55.196 54.000 -0.128 0.000 0.827 28 D CB -0.353 40.387 40.800 -0.101 0.000 0.966 28 D HN 0.460 nan 8.370 nan 0.000 0.456 29 R N 0.535 120.832 120.500 -0.338 0.000 2.073 29 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 29 R C 2.526 178.255 176.300 -0.952 0.000 1.134 29 R CA 0.710 56.410 56.100 -0.666 0.000 0.952 29 R CB -0.544 29.299 30.300 -0.763 0.000 0.850 29 R HN 0.078 nan 8.270 nan 0.000 0.433 30 V N 1.258 120.795 119.914 -0.628 0.000 2.407 30 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 30 V C 2.489 178.545 176.094 -0.062 0.000 1.055 30 V CA 1.934 64.077 62.300 -0.262 0.000 1.049 30 V CB -0.744 31.065 31.823 -0.024 0.000 0.662 30 V HN 0.408 nan 8.190 nan 0.000 0.455 31 A N 0.057 122.818 122.820 -0.099 0.000 1.902 31 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 31 A C 2.436 180.016 177.584 -0.007 0.000 1.181 31 A CA 2.044 54.066 52.037 -0.025 0.000 0.623 31 A CB -0.755 18.221 19.000 -0.039 0.000 0.818 31 A HN 0.568 nan 8.150 nan 0.000 0.443 32 A N -1.233 121.536 122.820 -0.084 0.000 1.933 32 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 32 A C 1.991 179.651 177.584 0.126 0.000 1.175 32 A CA 1.432 53.455 52.037 -0.023 0.000 0.628 32 A CB -0.754 18.189 19.000 -0.096 0.000 0.814 32 A HN 0.734 nan 8.150 nan 0.000 0.444 33 W N 0.579 121.895 121.300 0.026 0.000 2.355 33 W HA -0.066 4.594 4.660 0.000 0.000 0.309 33 W C 2.708 179.245 176.519 0.031 0.000 1.206 33 W CA 0.904 58.264 57.345 0.025 0.000 1.284 33 W CB -1.531 27.945 29.460 0.027 0.000 1.145 33 W HN 0.339 nan 8.180 nan 0.000 0.502 34 S N 0.468 116.335 115.700 0.279 0.000 2.365 34 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 34 S C 1.344 176.025 174.600 0.135 0.000 1.039 34 S CA 1.917 60.229 58.200 0.188 0.000 1.033 34 S CB -0.528 62.765 63.200 0.155 0.000 0.887 34 S HN 0.196 nan 8.310 nan 0.000 0.447 35 D N 1.530 121.997 120.400 0.112 0.000 2.178 35 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 35 D C 2.072 178.421 176.300 0.082 0.000 0.980 35 D CA 1.140 55.188 54.000 0.080 0.000 0.842 35 D CB -0.398 40.438 40.800 0.059 0.000 0.948 35 D HN 0.421 nan 8.370 nan 0.000 0.472 36 A N 1.023 123.907 122.820 0.108 0.000 1.968 36 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 36 A C 2.149 179.772 177.584 0.065 0.000 1.169 36 A CA 0.890 52.981 52.037 0.090 0.000 0.638 36 A CB -0.513 18.560 19.000 0.122 0.000 0.812 36 A HN 0.419 nan 8.150 nan 0.000 0.446 37 I N -5.049 115.565 120.570 0.073 0.000 4.018 37 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 37 I C 1.013 177.158 176.117 0.047 0.000 1.327 37 I CA 0.364 61.690 61.300 0.043 0.000 1.100 37 I CB -0.086 37.930 38.000 0.026 0.000 1.025 37 I HN 0.292 nan 8.210 nan 0.000 0.396 38 G N 2.691 111.528 108.800 0.063 0.000 2.295 38 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.287 38 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.287 38 G C -0.689 174.262 174.900 0.085 0.000 1.055 38 G CA 0.592 45.730 45.100 0.064 0.000 0.922 38 G HN 0.480 nan 8.290 nan 0.000 0.503 39 L N -0.317 120.977 121.223 0.117 0.000 2.526 39 L HA 0.584 4.924 4.340 -0.000 0.000 0.263 39 L C -0.773 176.242 176.870 0.241 0.000 0.943 39 L CA -1.053 53.895 54.840 0.180 0.000 0.859 39 L CB 1.997 44.127 42.059 0.118 0.000 1.313 39 L HN 0.079 nan 8.230 nan 0.000 0.406 40 D N 4.521 125.112 120.400 0.320 0.000 2.498 40 D HA 0.132 4.771 4.640 -0.000 0.000 0.229 40 D C 1.270 177.791 176.300 0.370 0.000 1.188 40 D CA 0.258 54.410 54.000 0.253 0.000 1.028 40 D CB 0.283 41.152 40.800 0.116 0.000 1.087 40 D HN 0.615 nan 8.370 nan 0.000 0.510 41 L N 2.132 123.541 121.223 0.311 0.000 2.042 41 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 41 L C 2.480 179.481 176.870 0.218 0.000 1.076 41 L CA 1.368 56.389 54.840 0.302 0.000 0.749 41 L CB -0.400 41.813 42.059 0.257 0.000 0.893 41 L HN 0.352 nan 8.230 nan 0.000 0.432 42 A N -0.377 122.531 122.820 0.147 0.000 1.908 42 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 42 A C 2.132 179.739 177.584 0.038 0.000 1.181 42 A CA 2.106 54.186 52.037 0.072 0.000 0.627 42 A CB -0.855 18.176 19.000 0.051 0.000 0.818 42 A HN 0.575 nan 8.150 nan 0.000 0.445 43 H N -1.351 117.683 119.070 -0.060 0.000 2.321 43 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 43 H C 1.579 176.783 175.328 -0.206 0.000 1.087 43 H CA 2.159 58.090 56.048 -0.195 0.000 1.319 43 H CB -0.478 29.057 29.762 -0.379 0.000 1.379 43 H HN 0.451 nan 8.280 nan 0.000 0.501 44 F N -0.385 119.503 119.950 -0.103 0.000 2.365 44 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 44 F C 2.636 178.384 175.800 -0.088 0.000 1.090 44 F CA 0.955 58.880 58.000 -0.125 0.000 1.408 44 F CB -0.071 38.957 39.000 0.046 0.000 1.060 44 F HN 0.354 nan 8.300 nan 0.000 0.534 45 G N -1.279 107.546 108.800 0.042 0.000 2.838 45 G HA2 0.002 3.962 3.960 -0.000 0.000 0.210 45 G HA3 0.002 3.962 3.960 -0.000 0.000 0.210 45 G C 1.421 176.222 174.900 -0.164 0.000 1.153 45 G CA 1.004 46.031 45.100 -0.122 0.000 0.778 45 G HN 0.397 nan 8.290 nan 0.000 0.539 46 T N -2.526 111.949 114.554 -0.131 0.000 3.174 46 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 46 T C 1.932 176.565 174.700 -0.112 0.000 0.984 46 T CA 0.158 62.196 62.100 -0.104 0.000 1.113 46 T CB 0.215 69.040 68.868 -0.073 0.000 1.088 46 T HN -0.033 nan 8.240 nan 0.000 0.442 47 K N 2.045 122.318 120.400 -0.212 0.000 2.276 47 K HA 0.526 4.846 4.320 -0.000 0.000 0.198 47 K C 1.284 177.736 176.600 -0.246 0.000 1.052 47 K CA 0.549 56.724 56.287 -0.188 0.000 0.984 47 K CB -0.491 31.956 32.500 -0.090 0.000 0.836 47 K HN 0.537 nan 8.250 nan 0.000 0.490 48 A N 3.593 126.113 122.820 -0.500 0.000 2.540 48 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 48 A C 0.040 177.605 177.584 -0.033 0.000 1.061 48 A CA -0.116 51.760 52.037 -0.269 0.000 0.758 48 A CB -0.152 18.728 19.000 -0.199 0.000 0.991 48 A HN 0.364 nan 8.150 nan 0.000 0.502 49 D N 1.543 121.962 120.400 0.031 0.000 2.507 49 D HA 0.509 5.149 4.640 -0.000 0.000 0.280 49 D C 1.260 177.607 176.300 0.078 0.000 1.219 49 D CA 0.083 54.114 54.000 0.052 0.000 1.085 49 D CB 0.065 40.894 40.800 0.048 0.000 1.134 49 D HN 0.436 nan 8.370 nan 0.000 0.583 50 A N -0.133 122.726 122.820 0.065 0.000 1.892 50 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 50 A C 1.717 179.342 177.584 0.068 0.000 1.188 50 A CA 2.683 54.757 52.037 0.062 0.000 0.631 50 A CB -1.502 17.525 19.000 0.044 0.000 0.822 50 A HN 0.822 nan 8.150 nan 0.000 0.447 51 D N -0.595 119.846 120.400 0.068 0.000 2.178 51 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 51 D C 1.580 177.938 176.300 0.097 0.000 0.980 51 D CA 1.535 55.577 54.000 0.070 0.000 0.842 51 D CB -0.437 40.400 40.800 0.062 0.000 0.948 51 D HN 0.662 nan 8.370 nan 0.000 0.472 52 E N 0.165 120.450 120.200 0.141 0.000 2.107 52 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 52 E C 2.196 178.911 176.600 0.191 0.000 0.982 52 E CA 1.090 57.627 56.400 0.228 0.000 0.809 52 E CB -0.247 29.667 29.700 0.356 0.000 0.756 52 E HN 0.657 nan 8.360 nan 0.000 0.459 53 I N -1.418 119.250 120.570 0.163 0.000 3.684 53 I HA 0.132 4.302 4.170 -0.000 0.000 0.304 53 I C 2.106 178.252 176.117 0.049 0.000 1.278 53 I CA 0.280 61.646 61.300 0.111 0.000 1.272 53 I CB 0.064 38.160 38.000 0.160 0.000 1.029 53 I HN -0.128 nan 8.210 nan 0.000 0.458 54 R N 1.671 122.200 120.500 0.048 0.000 2.246 54 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 54 R C 0.645 176.961 176.300 0.026 0.000 0.984 54 R CA 0.068 56.188 56.100 0.034 0.000 1.015 54 R CB 0.007 30.328 30.300 0.036 0.000 0.930 54 R HN 0.324 nan 8.270 nan 0.000 0.475 55 D N 0.750 121.156 120.400 0.011 0.000 2.426 55 D HA -0.093 4.547 4.640 -0.000 0.000 0.261 55 D C 0.661 176.941 176.300 -0.032 0.000 1.245 55 D CA 0.566 54.558 54.000 -0.012 0.000 0.917 55 D CB 1.425 42.194 40.800 -0.052 0.000 1.123 55 D HN 0.076 nan 8.370 nan 0.000 0.508 56 T N 1.886 116.446 114.554 0.010 0.000 2.803 56 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 56 T C 1.853 176.509 174.700 -0.073 0.000 1.052 56 T CA 2.173 64.271 62.100 -0.003 0.000 1.136 56 T CB -0.048 68.868 68.868 0.079 0.000 0.864 56 T HN 0.481 nan 8.240 nan 0.000 0.467 57 S N -0.278 115.376 115.700 -0.077 0.000 2.453 57 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 57 S C 1.924 176.432 174.600 -0.153 0.000 1.005 57 S CA 0.836 58.974 58.200 -0.103 0.000 0.949 57 S CB -0.255 62.897 63.200 -0.080 0.000 0.774 57 S HN 0.388 nan 8.310 nan 0.000 0.510 58 V N 1.642 121.434 119.914 -0.205 0.000 2.492 58 V HA 0.198 4.318 4.120 -0.000 0.000 0.241 58 V C 3.034 179.013 176.094 -0.192 0.000 1.041 58 V CA 1.049 63.150 62.300 -0.332 0.000 1.057 58 V CB -1.114 30.341 31.823 -0.614 0.000 0.711 58 V HN 0.572 nan 8.190 nan 0.000 0.468 59 A N -0.338 122.410 122.820 -0.119 0.000 1.917 59 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 59 A C 2.137 179.685 177.584 -0.059 0.000 1.182 59 A CA 2.216 54.219 52.037 -0.057 0.000 0.633 59 A CB -0.516 18.462 19.000 -0.037 0.000 0.819 59 A HN 0.632 nan 8.150 nan 0.000 0.448 60 Q N -0.731 119.017 119.800 -0.087 0.000 2.002 60 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 60 Q C -0.374 175.574 176.000 -0.086 0.000 0.988 60 Q CA 1.833 57.578 55.803 -0.095 0.000 0.843 60 Q CB -1.088 27.575 28.738 -0.125 0.000 0.908 60 Q HN 0.589 nan 8.270 nan 0.000 0.420 61 P HA -0.160 nan 4.420 nan 0.000 0.218 61 P C 1.517 178.794 177.300 -0.039 0.000 1.149 61 P CA 0.980 64.030 63.100 -0.083 0.000 0.817 61 P CB -0.020 31.635 31.700 -0.075 0.000 0.785 62 L N -0.291 120.937 121.223 0.008 0.000 2.046 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 62 L C 2.560 179.517 176.870 0.145 0.000 1.077 62 L CA 1.648 56.553 54.840 0.109 0.000 0.747 62 L CB -1.540 40.619 42.059 0.166 0.000 0.896 62 L HN -0.186 nan 8.230 nan 0.000 0.432 63 L N -1.746 119.518 121.223 0.068 0.000 2.046 63 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 63 L C 2.401 179.264 176.870 -0.012 0.000 1.077 63 L CA 1.033 55.890 54.840 0.028 0.000 0.747 63 L CB -0.551 41.475 42.059 -0.054 0.000 0.896 63 L HN 0.125 nan 8.230 nan 0.000 0.432 64 V N -0.129 119.743 119.914 -0.070 0.000 2.358 64 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 64 V C 2.719 178.709 176.094 -0.172 0.000 1.047 64 V CA 1.751 63.965 62.300 -0.144 0.000 1.035 64 V CB -0.881 30.824 31.823 -0.197 0.000 0.658 64 V HN 0.478 nan 8.190 nan 0.000 0.452 65 A N 0.027 122.755 122.820 -0.154 0.000 1.933 65 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 65 A C 2.417 180.053 177.584 0.086 0.000 1.175 65 A CA 2.048 53.997 52.037 -0.146 0.000 0.628 65 A CB -0.723 18.321 19.000 0.074 0.000 0.814 65 A HN 0.563 nan 8.150 nan 0.000 0.444 66 A N -0.482 122.394 122.820 0.092 0.000 1.902 66 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 66 A C 2.404 179.970 177.584 -0.030 0.000 1.181 66 A CA 1.905 53.980 52.037 0.064 0.000 0.623 66 A CB -1.341 17.824 19.000 0.275 0.000 0.818 66 A HN 0.697 nan 8.150 nan 0.000 0.443 67 G N -0.025 108.783 108.800 0.012 0.000 2.402 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 67 G C 1.529 176.557 174.900 0.213 0.000 1.162 67 G CA 1.096 46.246 45.100 0.083 0.000 0.777 67 G HN 0.470 nan 8.290 nan 0.000 0.539 68 I N -0.073 120.576 120.570 0.131 0.000 2.252 68 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 68 I C 2.574 178.865 176.117 0.290 0.000 1.102 68 I CA 0.471 61.910 61.300 0.232 0.000 1.385 68 I CB -0.184 37.823 38.000 0.013 0.000 1.064 68 I HN 0.141 nan 8.210 nan 0.000 0.414 69 L N 0.851 122.243 121.223 0.281 0.000 2.017 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 69 L C 2.809 179.740 176.870 0.102 0.000 1.073 69 L CA 2.282 57.278 54.840 0.259 0.000 0.745 69 L CB -0.612 41.598 42.059 0.252 0.000 0.894 69 L HN 0.345 nan 8.230 nan 0.000 0.432 70 S N -0.780 114.835 115.700 -0.142 0.000 2.383 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 70 S C 2.118 176.718 174.600 0.001 0.000 1.026 70 S CA 0.750 58.751 58.200 -0.332 0.000 0.981 70 S CB -0.980 61.699 63.200 -0.867 0.000 0.818 70 S HN 0.468 nan 8.310 nan 0.000 0.472 71 A N 2.363 125.203 122.820 0.034 0.000 1.902 71 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 71 A C 2.562 180.199 177.584 0.087 0.000 1.181 71 A CA 1.783 53.821 52.037 0.002 0.000 0.623 71 A CB -1.533 17.361 19.000 -0.177 0.000 0.818 71 A HN 0.837 nan 8.150 nan 0.000 0.443 72 A N -0.077 122.827 122.820 0.140 0.000 1.908 72 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 72 A C 2.509 180.186 177.584 0.155 0.000 1.181 72 A CA 2.270 54.395 52.037 0.147 0.000 0.627 72 A CB -1.046 18.062 19.000 0.179 0.000 0.818 72 A HN 1.099 nan 8.150 nan 0.000 0.445 73 A N -0.663 122.274 122.820 0.195 0.000 1.933 73 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 73 A C 2.093 179.796 177.584 0.199 0.000 1.175 73 A CA 1.684 53.855 52.037 0.223 0.000 0.628 73 A CB -0.564 18.660 19.000 0.374 0.000 0.814 73 A HN 0.766 nan 8.150 nan 0.000 0.444 74 L N -0.144 121.204 121.223 0.207 0.000 2.275 74 L HA 0.070 4.410 4.340 -0.000 0.000 0.215 74 L C 1.753 178.749 176.870 0.211 0.000 1.119 74 L CA 1.756 56.703 54.840 0.179 0.000 0.790 74 L CB -0.501 41.656 42.059 0.164 0.000 0.919 74 L HN 0.243 nan 8.230 nan 0.000 0.443 75 G N -0.672 108.271 108.800 0.238 0.000 3.678 75 G HA2 0.333 4.293 3.960 -0.000 0.000 0.287 75 G HA3 0.333 4.293 3.960 -0.000 0.000 0.287 75 G C -0.063 174.926 174.900 0.148 0.000 1.280 75 G CA 0.129 45.379 45.100 0.249 0.000 1.118 75 G HN 0.327 nan 8.290 nan 0.000 0.563 88 F N -1.665 118.284 119.950 -0.001 0.000 2.744 88 F HA 0.795 5.322 4.527 -0.000 0.000 0.311 88 F C -1.235 174.560 175.800 -0.009 0.000 1.144 88 F CA -0.936 57.060 58.000 -0.006 0.000 0.938 88 F CB 1.640 40.632 39.000 -0.014 0.000 1.292 88 F HN 0.562 nan 8.300 nan 0.000 0.444 89 T N 3.937 118.457 114.554 -0.055 0.000 2.847 89 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 89 T C -2.770 171.971 174.700 0.068 0.000 0.998 89 T CA -1.089 60.914 62.100 -0.162 0.000 0.967 89 T CB 1.704 70.541 68.868 -0.052 0.000 0.954 89 T HN 0.568 nan 8.240 nan 0.000 0.441 90 P HA 0.239 nan 4.420 nan 0.000 0.274 90 P C 1.008 178.357 177.300 0.083 0.000 1.246 90 P CA -0.316 62.882 63.100 0.164 0.000 0.795 90 P CB 0.826 32.613 31.700 0.145 0.000 1.006 91 G N 0.126 108.969 108.800 0.072 0.000 2.421 91 G HA2 0.260 4.220 3.960 -0.000 0.000 0.217 91 G HA3 0.260 4.220 3.960 -0.000 0.000 0.217 91 G C 0.422 175.343 174.900 0.035 0.000 1.143 91 G CA 0.848 45.978 45.100 0.051 0.000 0.784 91 G HN 0.908 nan 8.290 nan 0.000 0.541 92 A N -1.460 121.367 122.820 0.011 0.000 2.601 92 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 92 A C -1.172 176.410 177.584 -0.005 0.000 1.075 92 A CA 0.017 52.062 52.037 0.013 0.000 0.671 92 A CB 1.129 20.129 19.000 0.000 0.000 1.277 92 A HN 1.268 nan 8.150 nan 0.000 0.417 93 V N -2.576 117.362 119.914 0.040 0.000 3.040 93 V HA 1.074 5.194 4.120 -0.000 0.000 0.312 93 V C -0.172 175.924 176.094 0.004 0.000 1.115 93 V CA -0.157 62.190 62.300 0.078 0.000 0.998 93 V CB 1.058 33.020 31.823 0.230 0.000 1.042 93 V HN 2.791 nan 8.190 nan 0.000 0.433 94 A N 1.029 123.906 122.820 0.095 0.000 2.566 94 A HA 1.032 5.352 4.320 -0.000 0.000 0.290 94 A C -0.313 177.442 177.584 0.286 0.000 1.071 94 A CA -0.167 51.941 52.037 0.119 0.000 0.658 94 A CB 1.116 20.334 19.000 0.363 0.000 1.285 94 A HN 2.522 nan 8.150 nan 0.000 0.427 95 G N -0.690 108.290 108.800 0.300 0.000 2.677 95 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 95 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 95 G C -1.744 173.154 174.900 -0.003 0.000 1.435 95 G CA -0.499 44.681 45.100 0.133 0.000 0.826 95 G HN 0.930 nan 8.290 nan 0.000 0.491 96 H N 1.194 120.052 119.070 -0.354 0.000 2.761 96 H HA 0.489 5.045 4.556 -0.000 0.000 0.284 96 H C 1.133 176.358 175.328 -0.172 0.000 1.105 96 H CA 1.105 56.911 56.048 -0.404 0.000 1.352 96 H CB 1.116 30.478 29.762 -0.666 0.000 1.423 96 H HN 0.784 nan 8.280 nan 0.000 0.464 97 S N 2.804 118.415 115.700 -0.149 0.000 4.158 97 S HA -0.354 4.116 4.470 -0.000 0.000 0.539 97 S C 2.111 176.730 174.600 0.031 0.000 1.860 97 S CA 3.167 61.375 58.200 0.014 0.000 4.243 97 S CB -1.510 61.792 63.200 0.171 0.000 0.295 97 S HN 0.741 nan 8.310 nan 0.000 0.455 98 V N 1.345 121.270 119.914 0.019 0.000 2.594 98 V HA 0.210 4.330 4.120 -0.000 0.000 0.253 98 V C 2.502 178.568 176.094 -0.047 0.000 1.069 98 V CA 2.588 64.868 62.300 -0.035 0.000 1.082 98 V CB -1.692 30.095 31.823 -0.061 0.000 0.680 98 V HN 1.155 nan 8.190 nan 0.000 0.469 99 G N -0.262 108.515 108.800 -0.038 0.000 2.498 99 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 99 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 99 G C 1.414 176.296 174.900 -0.029 0.000 1.119 99 G CA 0.741 45.812 45.100 -0.049 0.000 0.766 99 G HN 0.639 nan 8.290 nan 0.000 0.552 100 E N -0.262 119.945 120.200 0.011 0.000 2.150 100 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 100 E C 2.283 178.935 176.600 0.088 0.000 0.985 100 E CA 0.460 56.913 56.400 0.089 0.000 0.814 100 E CB -0.019 29.760 29.700 0.131 0.000 0.752 100 E HN 0.433 nan 8.360 nan 0.000 0.466 101 I N 0.897 121.458 120.570 -0.015 0.000 2.286 101 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 101 I C 2.357 178.374 176.117 -0.166 0.000 1.104 101 I CA 1.289 62.545 61.300 -0.074 0.000 1.397 101 I CB -0.566 37.373 38.000 -0.103 0.000 1.072 101 I HN -0.017 nan 8.210 nan 0.000 0.417 102 T N 0.618 115.035 114.554 -0.228 0.000 2.720 102 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 102 T C 2.044 176.280 174.700 -0.773 0.000 1.037 102 T CA 1.523 63.350 62.100 -0.456 0.000 1.144 102 T CB -0.501 68.149 68.868 -0.363 0.000 0.864 102 T HN 0.434 nan 8.240 nan 0.000 0.444 103 A N 1.237 123.824 122.820 -0.388 0.000 2.015 103 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 103 A C 2.595 180.220 177.584 0.069 0.000 1.163 103 A CA 1.534 53.470 52.037 -0.168 0.000 0.646 103 A CB -0.884 18.157 19.000 0.069 0.000 0.806 103 A HN 0.504 nan 8.150 nan 0.000 0.448 104 A N -0.503 122.363 122.820 0.077 0.000 1.969 104 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 104 A C 2.160 179.703 177.584 -0.069 0.000 1.169 104 A CA 1.654 53.689 52.037 -0.004 0.000 0.635 104 A CB -0.666 18.267 19.000 -0.111 0.000 0.810 104 A HN 0.345 nan 8.150 nan 0.000 0.445 105 V N -0.852 118.957 119.914 -0.175 0.000 2.323 105 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 105 V C 2.284 178.403 176.094 0.042 0.000 1.041 105 V CA 1.758 63.982 62.300 -0.126 0.000 1.025 105 V CB -1.048 30.643 31.823 -0.220 0.000 0.656 105 V HN 0.539 nan 8.190 nan 0.000 0.451 106 F N 1.182 121.147 119.950 0.025 0.000 2.161 106 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 106 F C 2.348 178.156 175.800 0.012 0.000 1.089 106 F CA 0.925 58.929 58.000 0.007 0.000 1.282 106 F CB -1.411 37.600 39.000 0.019 0.000 1.010 106 F HN 0.170 nan 8.300 nan 0.000 0.485 107 A N -0.596 122.361 122.820 0.228 0.000 2.238 107 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 107 A C 2.004 179.631 177.584 0.072 0.000 1.177 107 A CA 0.732 52.864 52.037 0.157 0.000 0.804 107 A CB -1.127 18.006 19.000 0.222 0.000 0.823 107 A HN 0.622 nan 8.150 nan 0.000 0.482 108 G N -1.538 107.295 108.800 0.054 0.000 2.153 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 108 G C 0.849 175.740 174.900 -0.016 0.000 0.994 108 G CA 0.517 45.628 45.100 0.018 0.000 0.698 108 G HN 0.613 nan 8.290 nan 0.000 0.521 109 V N -0.512 119.375 119.914 -0.046 0.000 2.407 109 V HA 0.272 4.392 4.120 -0.000 0.000 0.245 109 V C 1.462 177.508 176.094 -0.079 0.000 1.041 109 V CA 1.895 64.141 62.300 -0.090 0.000 1.040 109 V CB -0.114 31.602 31.823 -0.178 0.000 0.671 109 V HN 0.421 nan 8.190 nan 0.000 0.455 110 L N 0.302 121.480 121.223 -0.076 0.000 2.388 110 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 110 L C -0.932 175.906 176.870 -0.054 0.000 0.998 110 L CA -0.981 53.817 54.840 -0.070 0.000 0.817 110 L CB 2.123 44.126 42.059 -0.093 0.000 1.338 110 L HN 0.251 nan 8.230 nan 0.000 0.414 111 D N -1.214 119.163 120.400 -0.039 0.000 2.354 111 D HA 0.116 4.756 4.640 -0.000 0.000 0.247 111 D C 0.557 176.828 176.300 -0.048 0.000 1.138 111 D CA -0.530 53.460 54.000 -0.016 0.000 0.958 111 D CB 0.827 41.631 40.800 0.008 0.000 1.144 111 D HN 0.631 nan 8.370 nan 0.000 0.458 112 D N 0.001 120.382 120.400 -0.031 0.000 2.104 112 D HA -0.301 4.339 4.640 -0.000 0.000 0.194 112 D C 1.906 178.078 176.300 -0.214 0.000 0.994 112 D CA 2.647 56.563 54.000 -0.140 0.000 0.830 112 D CB -1.575 39.179 40.800 -0.076 0.000 0.959 112 D HN 0.599 nan 8.370 nan 0.000 0.452 113 T N -1.413 113.095 114.554 -0.077 0.000 2.788 113 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 113 T C 2.183 176.834 174.700 -0.081 0.000 1.044 113 T CA 2.020 64.083 62.100 -0.062 0.000 1.139 113 T CB -0.748 68.160 68.868 0.066 0.000 0.867 113 T HN 0.288 nan 8.240 nan 0.000 0.454 114 A N 1.693 124.474 122.820 -0.065 0.000 1.930 114 A HA 0.395 4.715 4.320 -0.000 0.000 0.217 114 A C 2.817 180.342 177.584 -0.098 0.000 1.175 114 A CA 1.774 53.772 52.037 -0.065 0.000 0.627 114 A CB -1.323 17.646 19.000 -0.051 0.000 0.815 114 A HN 0.792 nan 8.150 nan 0.000 0.443 115 A N -0.230 122.510 122.820 -0.134 0.000 1.898 115 A HA 0.037 4.356 4.320 -0.000 0.000 0.216 115 A C 2.125 179.600 177.584 -0.181 0.000 1.181 115 A CA 1.345 53.287 52.037 -0.160 0.000 0.620 115 A CB -0.556 18.328 19.000 -0.194 0.000 0.819 115 A HN 0.452 nan 8.150 nan 0.000 0.442 116 L N -0.620 120.462 121.223 -0.234 0.000 2.141 116 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 116 L C 2.870 179.656 176.870 -0.140 0.000 1.094 116 L CA 1.388 56.087 54.840 -0.235 0.000 0.763 116 L CB -0.374 41.477 42.059 -0.346 0.000 0.908 116 L HN 0.501 nan 8.230 nan 0.000 0.437 117 S N 0.181 115.816 115.700 -0.109 0.000 2.383 117 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 117 S C 1.921 176.478 174.600 -0.072 0.000 1.026 117 S CA 1.025 59.184 58.200 -0.069 0.000 0.981 117 S CB -0.118 63.053 63.200 -0.049 0.000 0.818 117 S HN 0.292 nan 8.310 nan 0.000 0.472 118 L N 1.294 122.466 121.223 -0.084 0.000 2.056 118 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 118 L C 2.399 179.216 176.870 -0.089 0.000 1.078 118 L CA 1.657 56.448 54.840 -0.081 0.000 0.749 118 L CB -0.810 41.199 42.059 -0.084 0.000 0.901 118 L HN 0.262 nan 8.230 nan 0.000 0.433 119 V N -0.459 119.392 119.914 -0.106 0.000 2.667 119 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 119 V C 2.823 178.854 176.094 -0.105 0.000 1.065 119 V CA 1.218 63.451 62.300 -0.112 0.000 1.083 119 V CB -0.521 31.226 31.823 -0.127 0.000 0.692 119 V HN 0.514 nan 8.190 nan 0.000 0.468 120 R N 0.505 120.949 120.500 -0.093 0.000 2.073 120 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 120 R C 2.327 178.582 176.300 -0.074 0.000 1.134 120 R CA 1.512 57.565 56.100 -0.078 0.000 0.952 120 R CB -0.700 29.565 30.300 -0.058 0.000 0.850 120 R HN 0.385 nan 8.270 nan 0.000 0.433 121 R N 0.149 120.608 120.500 -0.069 0.000 2.092 121 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 121 R C 2.286 178.539 176.300 -0.079 0.000 1.119 121 R CA 0.993 57.055 56.100 -0.063 0.000 0.970 121 R CB -0.616 29.652 30.300 -0.054 0.000 0.864 121 R HN 0.275 nan 8.270 nan 0.000 0.440 122 R N 0.207 120.649 120.500 -0.095 0.000 2.080 122 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 122 R C 2.233 178.443 176.300 -0.150 0.000 1.137 122 R CA 1.880 57.907 56.100 -0.121 0.000 0.943 122 R CB -0.626 29.597 30.300 -0.129 0.000 0.846 122 R HN 0.297 nan 8.270 nan 0.000 0.431 123 G N 0.870 109.584 108.800 -0.144 0.000 2.418 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 123 G C 1.490 176.322 174.900 -0.114 0.000 1.158 123 G CA 0.699 45.707 45.100 -0.153 0.000 0.771 123 G HN 0.242 nan 8.290 nan 0.000 0.545 124 L N 0.621 121.793 121.223 -0.084 0.000 2.027 124 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 124 L C 3.419 180.261 176.870 -0.047 0.000 1.074 124 L CA 1.015 55.822 54.840 -0.055 0.000 0.745 124 L CB -0.429 41.604 42.059 -0.044 0.000 0.898 124 L HN 0.289 nan 8.230 nan 0.000 0.433 125 A N -0.172 122.612 122.820 -0.060 0.000 1.902 125 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 125 A C 2.292 179.849 177.584 -0.045 0.000 1.181 125 A CA 1.872 53.880 52.037 -0.049 0.000 0.623 125 A CB -0.494 18.471 19.000 -0.058 0.000 0.818 125 A HN 0.367 nan 8.150 nan 0.000 0.443 126 M N -0.775 118.769 119.600 -0.093 0.000 2.254 126 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 126 M C 2.476 178.813 176.300 0.063 0.000 1.066 126 M CA 1.107 56.355 55.300 -0.087 0.000 1.123 126 M CB -0.319 32.045 32.600 -0.392 0.000 1.388 126 M HN 0.482 nan 8.290 nan 0.000 0.425 127 A N 0.614 123.451 122.820 0.028 0.000 1.873 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 127 A C 1.933 179.554 177.584 0.061 0.000 1.186 127 A CA 1.613 53.697 52.037 0.078 0.000 0.616 127 A CB -0.615 18.404 19.000 0.031 0.000 0.823 127 A HN 0.494 nan 8.150 nan 0.000 0.442 128 E N -0.200 120.018 120.200 0.030 0.000 2.077 128 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 128 E C 2.306 178.927 176.600 0.035 0.000 0.989 128 E CA 0.964 57.378 56.400 0.024 0.000 0.800 128 E CB -0.295 29.411 29.700 0.009 0.000 0.746 128 E HN 0.616 nan 8.360 nan 0.000 0.452 129 A N 1.514 124.361 122.820 0.046 0.000 1.902 129 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 129 A C 2.402 180.029 177.584 0.072 0.000 1.181 129 A CA 1.630 53.703 52.037 0.060 0.000 0.623 129 A CB -0.602 18.440 19.000 0.070 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.196 122.681 122.820 0.096 0.000 1.972 130 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 130 A C 2.445 180.036 177.584 0.012 0.000 1.169 130 A CA 1.924 53.995 52.037 0.055 0.000 0.635 130 A CB -0.876 18.179 19.000 0.092 0.000 0.810 130 A HN 1.034 nan 8.150 nan 0.000 0.446 131 A N 0.021 122.856 122.820 0.025 0.000 1.933 131 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 131 A C 2.057 179.645 177.584 0.006 0.000 1.175 131 A CA 1.782 53.825 52.037 0.011 0.000 0.628 131 A CB -1.095 17.914 19.000 0.016 0.000 0.814 131 A HN 1.146 nan 8.150 nan 0.000 0.444 132 V N -1.837 118.086 119.914 0.014 0.000 3.592 132 V HA 0.185 4.305 4.120 -0.000 0.000 0.272 132 V C 0.721 176.822 176.094 0.012 0.000 1.228 132 V CA 1.051 63.360 62.300 0.015 0.000 1.173 132 V CB -1.973 29.865 31.823 0.025 0.000 0.873 132 V HN 0.704 nan 8.190 nan 0.000 0.476 133 T N -2.358 112.192 114.554 -0.007 0.000 2.864 133 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 133 T C -0.983 173.673 174.700 -0.073 0.000 1.166 133 T CA -0.583 61.495 62.100 -0.038 0.000 1.007 133 T CB 2.486 71.316 68.868 -0.064 0.000 1.219 133 T HN 0.197 nan 8.240 nan 0.000 0.506 134 E N 1.579 121.721 120.200 -0.097 0.000 2.267 134 E HA 0.507 4.857 4.350 -0.000 0.000 0.241 134 E C -0.159 176.347 176.600 -0.157 0.000 0.950 134 E CA -0.448 55.892 56.400 -0.100 0.000 0.776 134 E CB 0.996 30.657 29.700 -0.066 0.000 1.207 134 E HN 0.869 nan 8.360 nan 0.000 0.436 135 T N -1.469 112.966 114.554 -0.198 0.000 2.864 135 T HA 0.942 5.292 4.350 -0.000 0.000 0.289 135 T C 0.331 174.901 174.700 -0.217 0.000 1.082 135 T CA -0.663 61.283 62.100 -0.257 0.000 1.009 135 T CB 2.192 70.807 68.868 -0.422 0.000 1.234 135 T HN 0.301 nan 8.240 nan 0.000 0.526 136 G N -0.325 108.350 108.800 -0.208 0.000 2.490 136 G HA2 0.583 4.543 3.960 -0.000 0.000 0.308 136 G HA3 0.583 4.543 3.960 -0.000 0.000 0.308 136 G C -2.006 172.797 174.900 -0.162 0.000 1.286 136 G CA -1.105 43.871 45.100 -0.206 0.000 0.825 136 G HN 0.868 nan 8.290 nan 0.000 0.479 137 M N 0.198 119.717 119.600 -0.136 0.000 2.446 137 M HA 0.644 5.124 4.480 -0.000 0.000 0.294 137 M C -1.036 175.236 176.300 -0.047 0.000 1.158 137 M CA -0.646 54.611 55.300 -0.073 0.000 0.899 137 M CB 2.751 35.315 32.600 -0.061 0.000 1.687 137 M HN 0.408 nan 8.290 nan 0.000 0.455 138 S N 1.134 116.823 115.700 -0.019 0.000 2.548 138 S HA 0.788 5.258 4.470 -0.000 0.000 0.276 138 S C -0.909 173.692 174.600 0.002 0.000 1.129 138 S CA -0.881 57.312 58.200 -0.012 0.000 0.931 138 S CB 2.063 65.257 63.200 -0.010 0.000 1.068 138 S HN 0.765 nan 8.310 nan 0.000 0.480 139 A N 2.244 125.064 122.820 -0.000 0.000 2.327 139 A HA 0.735 5.055 4.320 -0.000 0.000 0.283 139 A C -0.960 176.627 177.584 0.006 0.000 1.127 139 A CA -0.379 51.661 52.037 0.005 0.000 0.810 139 A CB 0.016 19.015 19.000 -0.002 0.000 1.066 139 A HN 0.600 nan 8.150 nan 0.000 0.492 140 L N 2.418 123.647 121.223 0.011 0.000 2.265 140 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 140 L C -0.349 176.524 176.870 0.004 0.000 1.033 140 L CA 0.385 55.230 54.840 0.009 0.000 0.814 140 L CB 1.093 43.161 42.059 0.015 0.000 1.203 140 L HN 0.552 nan 8.230 nan 0.000 0.423 141 L N 4.175 125.397 121.223 -0.001 0.000 2.255 141 L HA 0.792 5.132 4.340 -0.000 0.000 0.289 141 L C 0.800 177.667 176.870 -0.005 0.000 1.046 141 L CA -0.410 54.428 54.840 -0.002 0.000 0.816 141 L CB 0.547 42.604 42.059 -0.004 0.000 1.197 141 L HN 0.806 nan 8.230 nan 0.000 0.427 142 G N 1.916 110.714 108.800 -0.003 0.000 2.655 142 G HA2 0.336 4.296 3.960 -0.000 0.000 0.680 142 G HA3 0.336 4.296 3.960 -0.000 0.000 0.680 142 G C -0.124 174.771 174.900 -0.008 0.000 1.302 142 G CA -0.256 44.841 45.100 -0.006 0.000 0.872 142 G HN 1.280 nan 8.290 nan 0.000 0.540 143 G N -0.823 107.970 108.800 -0.012 0.000 2.728 143 G HA2 0.392 4.352 3.960 -0.000 0.000 0.294 143 G HA3 0.392 4.352 3.960 -0.000 0.000 0.294 143 G C -0.476 174.420 174.900 -0.007 0.000 1.342 143 G CA 0.885 45.976 45.100 -0.015 0.000 0.866 143 G HN 2.176 nan 8.290 nan 0.000 0.534 144 D N 0.383 120.779 120.400 -0.007 0.000 2.193 144 D HA 0.645 5.285 4.640 -0.000 0.000 0.244 144 D C -0.069 176.235 176.300 0.006 0.000 1.064 144 D CA -1.424 52.575 54.000 -0.000 0.000 0.845 144 D CB 1.794 42.593 40.800 -0.001 0.000 1.148 144 D HN 0.151 nan 8.370 nan 0.000 0.464 145 P HA -0.195 nan 4.420 nan 0.000 0.215 145 P C 0.697 178.008 177.300 0.018 0.000 1.153 145 P CA 1.179 64.287 63.100 0.015 0.000 0.853 145 P CB 0.369 32.077 31.700 0.014 0.000 0.788 146 E N -0.244 119.964 120.200 0.014 0.000 2.072 146 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 146 E C 2.296 178.910 176.600 0.025 0.000 0.982 146 E CA 0.678 57.087 56.400 0.016 0.000 0.803 146 E CB -1.080 28.626 29.700 0.011 0.000 0.755 146 E HN 0.124 nan 8.360 nan 0.000 0.453 147 V N 1.251 121.178 119.914 0.022 0.000 2.427 147 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 147 V C 2.388 178.512 176.094 0.051 0.000 1.051 147 V CA 1.686 64.004 62.300 0.030 0.000 1.048 147 V CB -0.461 31.370 31.823 0.012 0.000 0.666 147 V HN 0.172 nan 8.190 nan 0.000 0.456 148 S N -0.236 115.487 115.700 0.038 0.000 2.368 148 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 148 S C 2.024 176.674 174.600 0.082 0.000 1.030 148 S CA 1.466 59.698 58.200 0.053 0.000 0.999 148 S CB -0.139 63.079 63.200 0.030 0.000 0.844 148 S HN 0.376 nan 8.310 nan 0.000 0.459 149 V N 1.978 121.926 119.914 0.057 0.000 2.295 149 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 149 V C 2.637 178.764 176.094 0.054 0.000 1.049 149 V CA 1.728 64.058 62.300 0.050 0.000 1.024 149 V CB -1.214 30.629 31.823 0.033 0.000 0.648 149 V HN 0.533 nan 8.190 nan 0.000 0.447 150 A N -0.566 122.288 122.820 0.056 0.000 1.883 150 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 150 A C 2.098 179.719 177.584 0.061 0.000 1.186 150 A CA 2.605 54.671 52.037 0.050 0.000 0.624 150 A CB -0.891 18.139 19.000 0.050 0.000 0.822 150 A HN 0.761 nan 8.150 nan 0.000 0.444 151 H N 0.326 119.400 119.070 0.006 0.000 2.270 151 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 151 H C 1.921 177.254 175.328 0.007 0.000 1.077 151 H CA 2.101 58.152 56.048 0.006 0.000 1.294 151 H CB -0.315 29.450 29.762 0.005 0.000 1.371 151 H HN 0.405 nan 8.280 nan 0.000 0.491 152 L N -0.134 121.146 121.223 0.095 0.000 2.079 152 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 152 L C 1.883 178.740 176.870 -0.023 0.000 1.081 152 L CA 2.001 56.861 54.840 0.032 0.000 0.752 152 L CB -0.796 41.307 42.059 0.073 0.000 0.896 152 L HN 0.279 nan 8.230 nan 0.000 0.433 153 E N 0.157 120.352 120.200 -0.009 0.000 2.106 153 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 153 E C 2.346 178.921 176.600 -0.042 0.000 0.984 153 E CA 0.955 57.347 56.400 -0.013 0.000 0.806 153 E CB -0.174 29.527 29.700 0.000 0.000 0.750 153 E HN 0.501 nan 8.360 nan 0.000 0.458 154 R N 0.200 120.654 120.500 -0.076 0.000 2.152 154 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 154 R C 1.632 177.861 176.300 -0.117 0.000 1.117 154 R CA 0.668 56.710 56.100 -0.097 0.000 0.981 154 R CB 0.002 30.225 30.300 -0.128 0.000 0.870 154 R HN 0.078 nan 8.270 nan 0.000 0.451 155 L N -0.943 120.188 121.223 -0.152 0.000 2.599 155 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 155 L C 1.324 178.161 176.870 -0.054 0.000 1.141 155 L CA 1.198 55.965 54.840 -0.121 0.000 0.877 155 L CB 0.353 42.324 42.059 -0.147 0.000 1.009 155 L HN 0.435 nan 8.230 nan 0.000 0.447 156 G N -1.999 106.779 108.800 -0.038 0.000 2.179 156 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 156 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 156 G C 0.262 175.171 174.900 0.014 0.000 0.990 156 G CA -0.195 44.900 45.100 -0.008 0.000 0.646 156 G HN 0.070 nan 8.290 nan 0.000 0.517 157 L N 1.254 122.483 121.223 0.010 0.000 2.454 157 L HA 0.790 5.130 4.340 -0.000 0.000 0.256 157 L C 1.137 178.027 176.870 0.035 0.000 1.136 157 L CA 0.534 55.393 54.840 0.031 0.000 0.804 157 L CB 0.589 42.664 42.059 0.027 0.000 1.181 157 L HN 0.521 nan 8.230 nan 0.000 0.469 158 T N -1.896 112.688 114.554 0.050 0.000 2.887 158 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 158 T C -2.678 172.055 174.700 0.055 0.000 1.021 158 T CA -1.904 60.225 62.100 0.050 0.000 1.000 158 T CB 2.078 70.982 68.868 0.060 0.000 1.034 158 T HN 0.417 nan 8.240 nan 0.000 0.467 159 P HA 0.299 nan 4.420 nan 0.000 0.238 159 P C 0.904 178.238 177.300 0.057 0.000 1.794 159 P CA -0.399 62.730 63.100 0.048 0.000 1.088 159 P CB 0.149 31.872 31.700 0.038 0.000 1.923 160 A N 3.854 126.722 122.820 0.079 0.000 1.978 160 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 160 A C 0.973 178.589 177.584 0.054 0.000 1.170 160 A CA 1.179 53.283 52.037 0.112 0.000 0.636 160 A CB -0.546 18.554 19.000 0.167 0.000 0.810 160 A HN 0.492 nan 8.150 nan 0.000 0.448 161 N N -0.933 117.799 118.700 0.054 0.000 2.399 161 N HA 0.467 5.207 4.740 -0.000 0.000 0.284 161 N C -1.829 173.719 175.510 0.064 0.000 1.025 161 N CA -0.400 52.681 53.050 0.051 0.000 0.885 161 N CB 2.416 40.964 38.487 0.101 0.000 1.339 161 N HN -0.072 nan 8.380 nan 0.000 0.487 162 V N 3.210 123.163 119.914 0.065 0.000 2.289 162 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 162 V C 0.192 176.363 176.094 0.128 0.000 1.026 162 V CA -0.688 61.653 62.300 0.068 0.000 0.807 162 V CB 0.805 32.648 31.823 0.033 0.000 1.044 162 V HN 0.657 nan 8.190 nan 0.000 0.443 163 N N 3.380 122.180 118.700 0.167 0.000 2.336 163 N HA 0.239 4.978 4.740 -0.000 0.000 0.189 163 N C 0.997 176.661 175.510 0.256 0.000 1.113 163 N CA 0.919 54.138 53.050 0.281 0.000 0.858 163 N CB 1.014 39.636 38.487 0.225 0.000 0.970 163 N HN 0.898 nan 8.380 nan 0.000 0.471 164 G N 0.266 109.143 108.800 0.129 0.000 2.756 164 G HA2 0.124 4.084 3.960 -0.000 0.000 0.678 164 G HA3 0.124 4.084 3.960 -0.000 0.000 0.678 164 G C 0.223 175.167 174.900 0.073 0.000 1.349 164 G CA -0.194 44.953 45.100 0.079 0.000 0.847 164 G HN 0.831 nan 8.290 nan 0.000 0.548 165 A N -1.170 121.678 122.820 0.046 0.000 2.826 165 A HA 0.352 4.672 4.320 -0.000 0.000 0.274 165 A C 2.432 180.035 177.584 0.032 0.000 1.443 165 A CA 1.756 53.817 52.037 0.040 0.000 0.833 165 A CB -1.572 17.460 19.000 0.052 0.000 1.023 165 A HN 3.359 nan 8.150 nan 0.000 0.600 166 G N -2.478 106.339 108.800 0.028 0.000 2.168 166 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 166 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 166 G C 0.019 174.936 174.900 0.028 0.000 0.977 166 G CA 0.999 46.113 45.100 0.023 0.000 0.659 166 G HN 1.340 nan 8.290 nan 0.000 0.533 167 Q N -0.023 119.801 119.800 0.040 0.000 2.304 167 Q HA 0.569 4.909 4.340 -0.000 0.000 0.260 167 Q C 0.110 176.137 176.000 0.046 0.000 0.965 167 Q CA 0.045 55.872 55.803 0.040 0.000 0.898 167 Q CB 0.978 29.744 28.738 0.046 0.000 1.196 167 Q HN 0.335 nan 8.270 nan 0.000 0.402 168 I N 2.763 123.355 120.570 0.037 0.000 2.533 168 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 168 I C -0.624 175.515 176.117 0.037 0.000 1.056 168 I CA -0.759 60.565 61.300 0.040 0.000 1.057 168 I CB 1.939 39.960 38.000 0.035 0.000 1.240 168 I HN 0.304 nan 8.210 nan 0.000 0.423 169 V N 4.858 124.799 119.914 0.045 0.000 2.409 169 V HA 0.679 4.799 4.120 -0.000 0.000 0.291 169 V C 0.409 176.531 176.094 0.046 0.000 1.020 169 V CA -0.634 61.691 62.300 0.042 0.000 0.848 169 V CB 1.673 33.527 31.823 0.051 0.000 0.990 169 V HN 0.881 nan 8.190 nan 0.000 0.430 170 A N 4.046 126.888 122.820 0.037 0.000 2.293 170 A HA 0.973 5.293 4.320 -0.000 0.000 0.302 170 A C 0.060 177.663 177.584 0.031 0.000 1.119 170 A CA -0.042 52.018 52.037 0.039 0.000 0.823 170 A CB 1.229 20.251 19.000 0.037 0.000 1.097 170 A HN 1.490 nan 8.150 nan 0.000 0.491 171 A N 0.385 123.228 122.820 0.039 0.000 2.520 171 A HA 0.932 5.252 4.320 -0.000 0.000 0.298 171 A C -0.013 177.597 177.584 0.042 0.000 1.051 171 A CA 0.147 52.201 52.037 0.028 0.000 0.690 171 A CB 1.381 20.414 19.000 0.056 0.000 1.281 171 A HN 2.559 nan 8.150 nan 0.000 0.402 172 G N -0.397 108.404 108.800 0.002 0.000 2.356 172 G HA2 0.612 4.572 3.960 -0.000 0.000 0.281 172 G HA3 0.612 4.572 3.960 -0.000 0.000 0.281 172 G C -0.109 174.722 174.900 -0.116 0.000 1.246 172 G CA 0.466 45.579 45.100 0.021 0.000 0.889 172 G HN 1.757 nan 8.290 nan 0.000 0.486 173 T N -0.990 113.509 114.554 -0.090 0.000 2.860 173 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 173 T C 1.666 176.314 174.700 -0.087 0.000 1.045 173 T CA -0.028 61.991 62.100 -0.135 0.000 1.071 173 T CB 0.917 69.747 68.868 -0.063 0.000 0.985 173 T HN 0.320 nan 8.240 nan 0.000 0.537 174 M N 0.646 120.193 119.600 -0.088 0.000 2.213 174 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 174 M C 2.156 178.433 176.300 -0.039 0.000 1.062 174 M CA 1.519 56.781 55.300 -0.063 0.000 1.105 174 M CB -1.430 31.134 32.600 -0.061 0.000 1.385 174 M HN 0.800 nan 8.290 nan 0.000 0.417 175 E N -0.038 120.143 120.200 -0.032 0.000 2.051 175 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 175 E C 2.076 178.669 176.600 -0.013 0.000 0.991 175 E CA 1.121 57.510 56.400 -0.018 0.000 0.799 175 E CB -0.180 29.512 29.700 -0.013 0.000 0.748 175 E HN 0.636 nan 8.360 nan 0.000 0.449 176 Q N 0.544 120.337 119.800 -0.012 0.000 2.079 176 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 176 Q C 2.385 178.382 176.000 -0.004 0.000 0.974 176 Q CA 0.947 56.747 55.803 -0.006 0.000 0.840 176 Q CB -0.119 28.620 28.738 0.002 0.000 0.898 176 Q HN 0.272 nan 8.270 nan 0.000 0.430 177 L N 0.281 121.496 121.223 -0.012 0.000 2.131 177 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 177 L C 2.452 179.320 176.870 -0.003 0.000 1.092 177 L CA 0.947 55.781 54.840 -0.009 0.000 0.759 177 L CB -0.487 41.556 42.059 -0.027 0.000 0.903 177 L HN 0.238 nan 8.230 nan 0.000 0.435 178 A N -0.255 122.560 122.820 -0.007 0.000 1.929 178 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 178 A C 2.503 180.092 177.584 0.008 0.000 1.176 178 A CA 1.390 53.426 52.037 -0.003 0.000 0.628 178 A CB -0.581 18.414 19.000 -0.007 0.000 0.816 178 A HN 0.374 nan 8.150 nan 0.000 0.444 179 A N -0.485 122.340 122.820 0.008 0.000 1.969 179 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 179 A C 2.132 179.740 177.584 0.040 0.000 1.169 179 A CA 1.323 53.370 52.037 0.017 0.000 0.635 179 A CB -0.480 18.524 19.000 0.005 0.000 0.810 179 A HN 0.501 nan 8.150 nan 0.000 0.445 180 L N -0.440 120.808 121.223 0.042 0.000 2.093 180 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 180 L C 2.316 179.226 176.870 0.067 0.000 1.085 180 L CA 1.947 56.834 54.840 0.078 0.000 0.755 180 L CB -0.333 41.763 42.059 0.062 0.000 0.904 180 L HN 0.536 nan 8.230 nan 0.000 0.435 181 N N 0.046 118.768 118.700 0.036 0.000 2.270 181 N HA -0.193 4.547 4.740 -0.000 0.000 0.181 181 N C 1.667 177.189 175.510 0.021 0.000 1.016 181 N CA 1.281 54.344 53.050 0.021 0.000 0.870 181 N CB 0.161 38.654 38.487 0.009 0.000 0.979 181 N HN 0.336 nan 8.380 nan 0.000 0.431 182 E N -1.029 119.187 120.200 0.027 0.000 2.158 182 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 182 E C -0.315 176.307 176.600 0.035 0.000 0.982 182 E CA 0.753 57.168 56.400 0.024 0.000 0.823 182 E CB 0.123 29.835 29.700 0.020 0.000 0.766 182 E HN 0.293 nan 8.360 nan 0.000 0.468 183 D N 0.863 121.303 120.400 0.066 0.000 2.434 183 D HA 0.108 4.748 4.640 -0.000 0.000 0.275 183 D C -1.044 175.343 176.300 0.146 0.000 1.172 183 D CA -0.339 53.724 54.000 0.105 0.000 0.916 183 D CB 0.144 41.030 40.800 0.143 0.000 1.041 183 D HN -0.192 nan 8.370 nan 0.000 0.501 184 K N 2.439 122.842 120.400 0.005 0.000 2.168 184 K HA 0.377 4.697 4.320 -0.000 0.000 0.258 184 K C -2.273 174.095 176.600 -0.386 0.000 1.010 184 K CA -1.539 54.695 56.287 -0.088 0.000 0.929 184 K CB 0.490 32.952 32.500 -0.064 0.000 0.998 184 K HN 0.243 nan 8.250 nan 0.000 0.479 185 P HA -0.015 nan 4.420 nan 0.000 0.272 185 P C -0.771 176.353 177.300 -0.293 0.000 1.223 185 P CA -0.265 62.462 63.100 -0.622 0.000 0.784 185 P CB 0.484 32.031 31.700 -0.255 0.000 0.923 186 E N 1.255 121.319 120.200 -0.227 0.000 2.529 186 E HA 0.080 4.429 4.350 -0.000 0.000 0.259 186 E C 1.115 177.667 176.600 -0.079 0.000 0.966 186 E CA 1.129 57.459 56.400 -0.117 0.000 0.937 186 E CB -0.459 29.196 29.700 -0.074 0.000 0.923 186 E HN 0.751 nan 8.360 nan 0.000 0.468 187 G N 2.775 111.540 108.800 -0.059 0.000 2.253 187 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 187 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 187 G C 0.265 175.142 174.900 -0.038 0.000 0.998 187 G CA 0.148 45.224 45.100 -0.040 0.000 0.621 187 G HN 0.552 nan 8.290 nan 0.000 0.524 188 V N 1.796 121.679 119.914 -0.051 0.000 2.521 188 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 188 V C 1.715 177.790 176.094 -0.032 0.000 1.034 188 V CA 0.820 63.097 62.300 -0.039 0.000 1.045 188 V CB 1.225 33.021 31.823 -0.046 0.000 0.974 188 V HN 0.474 nan 8.190 nan 0.000 0.480 189 R N 2.908 123.396 120.500 -0.021 0.000 2.090 189 R HA 0.222 4.562 4.340 -0.000 0.000 0.219 189 R C 0.606 176.898 176.300 -0.013 0.000 1.100 189 R CA 0.521 56.611 56.100 -0.016 0.000 0.991 189 R CB 0.354 30.646 30.300 -0.012 0.000 0.893 189 R HN 0.514 nan 8.270 nan 0.000 0.443 190 K N 0.473 120.866 120.400 -0.011 0.000 2.502 190 K HA 0.342 4.662 4.320 -0.000 0.000 0.257 190 K C -1.671 174.926 176.600 -0.005 0.000 0.938 190 K CA -0.499 55.784 56.287 -0.008 0.000 0.819 190 K CB 2.865 35.361 32.500 -0.007 0.000 1.333 190 K HN -0.218 nan 8.250 nan 0.000 0.434 191 V N 3.842 123.754 119.914 -0.003 0.000 2.284 191 V HA 0.257 4.377 4.120 -0.000 0.000 0.274 191 V C -0.678 175.414 176.094 -0.004 0.000 1.023 191 V CA -0.832 61.468 62.300 0.000 0.000 0.808 191 V CB 1.325 33.152 31.823 0.006 0.000 1.035 191 V HN 0.445 nan 8.190 nan 0.000 0.445 192 V N 8.061 127.971 119.914 -0.006 0.000 2.364 192 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 192 V C -1.910 174.175 176.094 -0.014 0.000 1.036 192 V CA -1.877 60.417 62.300 -0.010 0.000 0.880 192 V CB 1.578 33.395 31.823 -0.010 0.000 0.991 192 V HN 0.640 nan 8.190 nan 0.000 0.460 193 P HA 0.187 nan 4.420 nan 0.000 0.271 193 P C -0.766 176.516 177.300 -0.031 0.000 1.220 193 P CA -0.316 62.767 63.100 -0.029 0.000 0.768 193 P CB 1.126 32.807 31.700 -0.031 0.000 0.848 194 L N 3.970 125.169 121.223 -0.039 0.000 2.421 194 L HA 0.232 4.572 4.340 -0.000 0.000 0.263 194 L C 1.396 178.239 176.870 -0.044 0.000 1.122 194 L CA 0.134 54.953 54.840 -0.036 0.000 0.804 194 L CB 0.067 42.108 42.059 -0.031 0.000 1.150 194 L HN 0.259 nan 8.230 nan 0.000 0.457 195 K N 2.175 122.558 120.400 -0.028 0.000 2.480 195 K HA 0.315 4.635 4.320 -0.000 0.000 0.241 195 K C -0.826 175.764 176.600 -0.016 0.000 1.261 195 K CA -0.159 56.115 56.287 -0.022 0.000 1.193 195 K CB -0.269 32.226 32.500 -0.008 0.000 1.598 195 K HN 0.450 nan 8.250 nan 0.000 0.278 196 V N -2.994 116.879 119.914 -0.068 0.000 3.040 196 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 196 V C 0.846 176.818 176.094 -0.204 0.000 1.115 196 V CA -0.887 61.347 62.300 -0.110 0.000 0.998 196 V CB 1.740 33.404 31.823 -0.264 0.000 1.042 196 V HN 0.253 nan 8.190 nan 0.000 0.433 197 A N 1.660 124.372 122.820 -0.180 0.000 2.014 197 A HA 0.637 4.957 4.320 -0.000 0.000 0.218 197 A C 1.272 178.686 177.584 -0.283 0.000 1.163 197 A CA 1.528 53.485 52.037 -0.133 0.000 0.652 197 A CB -0.654 18.389 19.000 0.072 0.000 0.808 197 A HN 2.064 nan 8.150 nan 0.000 0.449 198 G N -3.148 105.248 108.800 -0.672 0.000 2.561 198 G HA2 0.499 4.459 3.960 -0.000 0.000 0.310 198 G HA3 0.499 4.459 3.960 -0.000 0.000 0.310 198 G C -0.588 173.918 174.900 -0.657 0.000 1.292 198 G CA -0.050 44.737 45.100 -0.522 0.000 0.811 198 G HN 0.829 nan 8.290 nan 0.000 0.482 199 A N 0.347 122.973 122.820 -0.324 0.000 3.037 199 A HA 0.603 4.923 4.320 -0.000 0.000 0.272 199 A C 0.078 177.681 177.584 0.031 0.000 1.723 199 A CA -0.405 51.542 52.037 -0.150 0.000 1.413 199 A CB -1.410 17.554 19.000 -0.059 0.000 1.112 199 A HN 0.389 nan 8.150 nan 0.000 0.606 200 F N 0.778 120.730 119.950 0.002 0.000 2.539 200 F HA 0.123 4.650 4.527 -0.000 0.000 0.340 200 F C 1.363 177.151 175.800 -0.019 0.000 1.185 200 F CA 0.088 58.035 58.000 -0.087 0.000 1.333 200 F CB 0.281 39.214 39.000 -0.112 0.000 1.152 200 F HN 0.623 nan 8.300 nan 0.000 0.602 201 H N -0.691 118.519 119.070 0.233 0.000 2.839 201 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 201 H C -0.006 175.384 175.328 0.104 0.000 1.224 201 H CA 0.758 56.884 56.048 0.129 0.000 1.144 201 H CB -2.107 27.724 29.762 0.114 0.000 1.372 201 H HN 0.756 nan 8.280 nan 0.000 0.408 202 T N -3.851 110.795 114.554 0.153 0.000 2.812 202 T HA 0.494 4.844 4.350 -0.000 0.000 0.294 202 T C 1.302 176.040 174.700 0.063 0.000 1.159 202 T CA -0.543 61.628 62.100 0.119 0.000 1.008 202 T CB 2.173 71.146 68.868 0.174 0.000 1.289 202 T HN 0.325 nan 8.240 nan 0.000 0.514 203 R N -0.053 120.436 120.500 -0.018 0.000 2.249 203 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 203 R C 1.271 177.510 176.300 -0.102 0.000 1.121 203 R CA 1.712 57.763 56.100 -0.082 0.000 0.997 203 R CB -1.099 29.113 30.300 -0.147 0.000 0.867 203 R HN 0.800 nan 8.270 nan 0.000 0.465 204 H N -0.261 118.822 119.070 0.022 0.000 2.543 204 H HA 0.084 4.640 4.556 -0.000 0.000 0.286 204 H C 1.057 176.402 175.328 0.028 0.000 1.037 204 H CA 1.035 57.095 56.048 0.020 0.000 1.250 204 H CB 0.268 30.039 29.762 0.016 0.000 1.373 204 H HN 0.122 nan 8.280 nan 0.000 0.580 205 M N -0.366 119.303 119.600 0.115 0.000 2.431 205 M HA 0.232 4.711 4.480 -0.000 0.000 0.237 205 M C 2.080 178.394 176.300 0.023 0.000 1.130 205 M CA 0.062 55.404 55.300 0.070 0.000 1.002 205 M CB -0.333 32.291 32.600 0.039 0.000 1.524 205 M HN 0.308 nan 8.290 nan 0.000 0.482 206 A N 2.294 125.123 122.820 0.014 0.000 1.903 206 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 206 A C -0.272 177.311 177.584 -0.002 0.000 1.191 206 A CA 1.831 53.866 52.037 -0.003 0.000 0.638 206 A CB -1.959 17.032 19.000 -0.015 0.000 0.823 206 A HN 0.359 nan 8.150 nan 0.000 0.451 207 P HA -0.038 nan 4.420 nan 0.000 0.223 207 P C 1.335 178.633 177.300 -0.004 0.000 1.151 207 P CA 1.566 64.668 63.100 0.004 0.000 0.787 207 P CB -0.070 31.637 31.700 0.013 0.000 0.788 208 A N 0.020 122.836 122.820 -0.006 0.000 1.968 208 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 208 A C 2.372 179.936 177.584 -0.035 0.000 1.169 208 A CA 1.084 53.105 52.037 -0.026 0.000 0.638 208 A CB -1.428 17.547 19.000 -0.041 0.000 0.812 208 A HN 0.041 nan 8.150 nan 0.000 0.446 209 V N 0.837 120.735 119.914 -0.027 0.000 2.295 209 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 209 V C 2.152 178.232 176.094 -0.024 0.000 1.049 209 V CA 2.242 64.526 62.300 -0.027 0.000 1.024 209 V CB -0.778 31.034 31.823 -0.019 0.000 0.648 209 V HN 0.513 nan 8.190 nan 0.000 0.447 210 D N 0.307 120.696 120.400 -0.018 0.000 2.104 210 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 210 D C 2.212 178.500 176.300 -0.020 0.000 0.994 210 D CA 1.435 55.425 54.000 -0.017 0.000 0.830 210 D CB -0.238 40.555 40.800 -0.012 0.000 0.959 210 D HN 0.452 nan 8.370 nan 0.000 0.452 211 K N 0.044 120.431 120.400 -0.021 0.000 2.057 211 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 211 K C 2.098 178.679 176.600 -0.031 0.000 1.050 211 K CA 0.349 56.622 56.287 -0.024 0.000 0.935 211 K CB -0.162 32.324 32.500 -0.025 0.000 0.715 211 K HN 0.010 nan 8.250 nan 0.000 0.439 212 L N 1.095 122.296 121.223 -0.038 0.000 2.141 212 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 212 L C 2.144 178.991 176.870 -0.038 0.000 1.094 212 L CA 1.452 56.265 54.840 -0.045 0.000 0.763 212 L CB -0.571 41.456 42.059 -0.054 0.000 0.908 212 L HN 0.117 nan 8.230 nan 0.000 0.437 213 A N -1.046 121.755 122.820 -0.031 0.000 1.933 213 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 213 A C 2.134 179.703 177.584 -0.026 0.000 1.175 213 A CA 1.442 53.462 52.037 -0.028 0.000 0.628 213 A CB -0.443 18.544 19.000 -0.023 0.000 0.814 213 A HN 0.468 nan 8.150 nan 0.000 0.444 214 E N 0.042 120.228 120.200 -0.024 0.000 2.077 214 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 214 E C 2.333 178.919 176.600 -0.024 0.000 0.989 214 E CA 1.275 57.662 56.400 -0.022 0.000 0.800 214 E CB -0.605 29.084 29.700 -0.019 0.000 0.746 214 E HN 0.572 nan 8.360 nan 0.000 0.452 215 A N 1.308 124.111 122.820 -0.029 0.000 1.930 215 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 215 A C 2.350 179.913 177.584 -0.034 0.000 1.175 215 A CA 1.721 53.739 52.037 -0.032 0.000 0.627 215 A CB -0.441 18.535 19.000 -0.039 0.000 0.815 215 A HN 0.241 nan 8.150 nan 0.000 0.443 216 A N -0.284 122.514 122.820 -0.036 0.000 2.121 216 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 216 A C 1.972 179.536 177.584 -0.033 0.000 1.154 216 A CA 1.516 53.530 52.037 -0.038 0.000 0.679 216 A CB -0.373 18.604 19.000 -0.039 0.000 0.795 216 A HN 0.564 nan 8.150 nan 0.000 0.458 217 K N -0.324 120.059 120.400 -0.027 0.000 2.148 217 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 217 K C 1.860 178.447 176.600 -0.022 0.000 1.050 217 K CA 1.000 57.273 56.287 -0.023 0.000 0.942 217 K CB -0.195 32.294 32.500 -0.019 0.000 0.724 217 K HN 0.429 nan 8.250 nan 0.000 0.446 218 A N 0.973 123.780 122.820 -0.023 0.000 2.235 218 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 218 A C 0.650 178.220 177.584 -0.023 0.000 1.172 218 A CA 0.286 52.311 52.037 -0.020 0.000 0.786 218 A CB -0.183 18.805 19.000 -0.019 0.000 0.804 218 A HN 0.073 nan 8.150 nan 0.000 0.479 219 L N -1.011 120.195 121.223 -0.028 0.000 2.334 219 L HA 0.484 4.824 4.340 -0.000 0.000 0.272 219 L C -0.421 176.431 176.870 -0.031 0.000 1.020 219 L CA -0.524 54.297 54.840 -0.033 0.000 0.812 219 L CB 2.089 44.123 42.059 -0.043 0.000 1.264 219 L HN -0.088 nan 8.230 nan 0.000 0.439 220 T N 1.803 116.338 114.554 -0.031 0.000 3.068 220 T HA 0.306 4.656 4.350 -0.000 0.000 0.364 220 T C -2.382 172.296 174.700 -0.036 0.000 1.161 220 T CA -0.857 61.225 62.100 -0.029 0.000 1.155 220 T CB 0.834 69.689 68.868 -0.022 0.000 1.060 220 T HN 0.389 nan 8.240 nan 0.000 0.513 221 P HA 0.556 nan 4.420 nan 0.000 0.275 221 P C -0.706 176.563 177.300 -0.052 0.000 1.227 221 P CA -0.428 62.636 63.100 -0.059 0.000 0.781 221 P CB 0.944 32.598 31.700 -0.077 0.000 0.906 222 A N 2.532 125.321 122.820 -0.052 0.000 2.282 222 A HA 0.391 4.711 4.320 -0.000 0.000 0.319 222 A C -0.080 177.474 177.584 -0.049 0.000 1.121 222 A CA -0.653 51.360 52.037 -0.040 0.000 0.836 222 A CB 0.205 19.188 19.000 -0.028 0.000 1.146 222 A HN 0.493 nan 8.150 nan 0.000 0.494 223 D N 2.025 122.403 120.400 -0.035 0.000 2.414 223 D HA 0.284 4.924 4.640 -0.000 0.000 0.242 223 D C -2.088 174.195 176.300 -0.028 0.000 1.129 223 D CA -0.591 53.389 54.000 -0.034 0.000 0.885 223 D CB 0.437 41.227 40.800 -0.017 0.000 1.198 223 D HN 0.279 nan 8.370 nan 0.000 0.437 224 P HA 0.035 nan 4.420 nan 0.000 0.268 224 P C -0.121 177.196 177.300 0.029 0.000 1.204 224 P CA -0.095 63.007 63.100 0.003 0.000 0.768 224 P CB 0.882 32.599 31.700 0.029 0.000 0.842 225 K N 0.905 121.326 120.400 0.035 0.000 2.379 225 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 225 K C 0.377 177.004 176.600 0.044 0.000 1.031 225 K CA 0.295 56.601 56.287 0.032 0.000 1.037 225 K CB 0.378 32.891 32.500 0.021 0.000 0.824 225 K HN 0.293 nan 8.250 nan 0.000 0.516 226 V N 1.049 121.005 119.914 0.070 0.000 2.876 226 V HA 0.130 4.250 4.120 -0.000 0.000 0.312 226 V C -0.130 176.035 176.094 0.117 0.000 1.085 226 V CA -1.131 61.217 62.300 0.080 0.000 0.945 226 V CB 1.976 33.847 31.823 0.080 0.000 1.017 226 V HN 0.021 nan 8.190 nan 0.000 0.428 227 T N 3.284 117.899 114.554 0.102 0.000 2.822 227 T HA 0.058 4.408 4.350 -0.000 0.000 0.288 227 T C -0.683 174.117 174.700 0.167 0.000 0.991 227 T CA 0.921 63.093 62.100 0.119 0.000 1.176 227 T CB -0.499 68.421 68.868 0.087 0.000 0.951 227 T HN 0.563 nan 8.240 nan 0.000 0.526 228 Y N 4.362 124.701 120.300 0.065 0.000 2.334 228 Y HA 0.491 5.041 4.550 -0.000 0.000 0.336 228 Y C -0.625 175.324 175.900 0.083 0.000 0.960 228 Y CA -0.976 57.171 58.100 0.078 0.000 1.164 228 Y CB 0.816 39.308 38.460 0.054 0.000 1.155 228 Y HN 0.380 nan 8.280 nan 0.000 0.478 229 V N 5.881 125.646 119.914 -0.249 0.000 2.407 229 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 229 V C 0.061 175.996 176.094 -0.265 0.000 1.037 229 V CA -0.501 61.718 62.300 -0.135 0.000 0.900 229 V CB 1.241 33.073 31.823 0.015 0.000 0.983 229 V HN 0.813 nan 8.190 nan 0.000 0.459 230 S N 3.537 119.198 115.700 -0.066 0.000 2.541 230 S HA 0.277 4.747 4.470 -0.000 0.000 0.283 230 S C 1.087 175.677 174.600 -0.016 0.000 1.196 230 S CA -0.541 57.672 58.200 0.022 0.000 1.062 230 S CB 0.578 63.868 63.200 0.150 0.000 1.009 230 S HN 0.787 nan 8.310 nan 0.000 0.502 231 N N 2.496 121.208 118.700 0.020 0.000 2.289 231 N HA -0.162 4.577 4.740 -0.000 0.000 0.184 231 N C 1.719 177.216 175.510 -0.022 0.000 1.016 231 N CA 0.939 53.989 53.050 -0.000 0.000 0.872 231 N CB -0.100 38.378 38.487 -0.014 0.000 0.973 231 N HN 0.637 nan 8.380 nan 0.000 0.433 232 K N 1.654 122.057 120.400 0.004 0.000 2.020 232 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 232 K C 0.420 177.009 176.600 -0.018 0.000 1.050 232 K CA 2.198 58.486 56.287 0.003 0.000 0.929 232 K CB 0.157 32.670 32.500 0.022 0.000 0.714 232 K HN 0.257 nan 8.250 nan 0.000 0.443 233 D N -3.487 116.895 120.400 -0.030 0.000 2.567 233 D HA 0.166 4.805 4.640 -0.000 0.000 0.268 233 D C 0.629 176.881 176.300 -0.080 0.000 1.448 233 D CA 0.288 54.260 54.000 -0.046 0.000 0.811 233 D CB 0.017 40.800 40.800 -0.028 0.000 1.192 233 D HN 0.320 nan 8.370 nan 0.000 0.488 234 G N 0.918 109.652 108.800 -0.109 0.000 2.168 234 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.257 234 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.257 234 G C 0.196 175.019 174.900 -0.128 0.000 0.997 234 G CA 0.243 45.235 45.100 -0.180 0.000 0.708 234 G HN 0.469 nan 8.290 nan 0.000 0.520 235 R N -0.012 120.452 120.500 -0.060 0.000 2.532 235 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 235 R C 0.575 176.885 176.300 0.016 0.000 1.032 235 R CA -0.025 56.061 56.100 -0.023 0.000 1.089 235 R CB 0.990 31.287 30.300 -0.005 0.000 1.098 235 R HN 0.433 nan 8.270 nan 0.000 0.526 236 A N 1.797 124.637 122.820 0.034 0.000 2.366 236 A HA 0.366 4.686 4.320 -0.000 0.000 0.272 236 A C -0.272 177.371 177.584 0.097 0.000 1.135 236 A CA -0.492 51.592 52.037 0.078 0.000 0.804 236 A CB 0.643 19.683 19.000 0.067 0.000 1.064 236 A HN 0.405 nan 8.150 nan 0.000 0.499 237 V N 2.786 122.796 119.914 0.161 0.000 2.370 237 V HA 0.439 4.559 4.120 -0.000 0.000 0.283 237 V C 1.103 177.248 176.094 0.084 0.000 1.023 237 V CA 0.280 62.650 62.300 0.116 0.000 0.857 237 V CB 0.924 32.825 31.823 0.130 0.000 0.985 237 V HN 1.094 nan 8.190 nan 0.000 0.443 238 A N 3.499 126.346 122.820 0.046 0.000 2.081 238 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 238 A C 1.362 178.948 177.584 0.003 0.000 1.158 238 A CA 0.707 52.762 52.037 0.030 0.000 0.724 238 A CB 0.113 19.129 19.000 0.025 0.000 0.826 238 A HN 0.698 nan 8.150 nan 0.000 0.463 239 S N -0.799 114.895 115.700 -0.010 0.000 2.480 239 S HA 0.471 4.941 4.470 -0.000 0.000 0.286 239 S C 1.336 175.900 174.600 -0.061 0.000 1.180 239 S CA -0.022 58.161 58.200 -0.028 0.000 1.075 239 S CB 1.305 64.493 63.200 -0.021 0.000 0.996 239 S HN 0.413 nan 8.310 nan 0.000 0.487 240 G N 2.657 111.418 108.800 -0.066 0.000 2.422 240 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 240 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 240 G C 1.434 176.278 174.900 -0.093 0.000 1.146 240 G CA 1.365 46.408 45.100 -0.096 0.000 0.769 240 G HN 0.875 nan 8.290 nan 0.000 0.547 241 T N -0.911 113.606 114.554 -0.063 0.000 2.857 241 T HA 0.019 4.368 4.350 -0.000 0.000 0.266 241 T C 1.969 176.637 174.700 -0.053 0.000 1.048 241 T CA 1.460 63.528 62.100 -0.054 0.000 1.139 241 T CB -0.193 68.653 68.868 -0.037 0.000 0.874 241 T HN 0.431 nan 8.240 nan 0.000 0.455 242 E N 0.668 120.838 120.200 -0.049 0.000 2.150 242 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 242 E C 2.324 178.893 176.600 -0.053 0.000 0.985 242 E CA 0.700 57.078 56.400 -0.036 0.000 0.814 242 E CB -0.200 29.488 29.700 -0.020 0.000 0.752 242 E HN 0.333 nan 8.360 nan 0.000 0.466 243 V N 1.374 121.223 119.914 -0.109 0.000 2.295 243 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 243 V C 2.270 178.278 176.094 -0.143 0.000 1.049 243 V CA 1.390 63.572 62.300 -0.198 0.000 1.024 243 V CB -0.335 31.236 31.823 -0.421 0.000 0.648 243 V HN 0.240 nan 8.190 nan 0.000 0.447 244 L N 0.357 121.505 121.223 -0.124 0.000 2.046 244 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 244 L C 2.097 178.935 176.870 -0.053 0.000 1.077 244 L CA 2.053 56.840 54.840 -0.088 0.000 0.747 244 L CB -0.989 41.023 42.059 -0.080 0.000 0.896 244 L HN 0.320 nan 8.230 nan 0.000 0.432 245 D N -0.548 119.826 120.400 -0.043 0.000 2.144 245 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 245 D C 2.325 178.618 176.300 -0.012 0.000 0.984 245 D CA 1.144 55.129 54.000 -0.025 0.000 0.834 245 D CB -0.072 40.715 40.800 -0.021 0.000 0.955 245 D HN 0.372 nan 8.370 nan 0.000 0.465 246 R N 0.105 120.602 120.500 -0.005 0.000 2.081 246 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 246 R C 2.581 178.899 176.300 0.029 0.000 1.131 246 R CA 0.541 56.654 56.100 0.022 0.000 0.960 246 R CB -0.295 30.035 30.300 0.049 0.000 0.856 246 R HN 0.202 nan 8.270 nan 0.000 0.436 247 L N 0.100 121.332 121.223 0.015 0.000 2.012 247 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 247 L C 2.361 179.230 176.870 -0.003 0.000 1.073 247 L CA 1.154 56.004 54.840 0.015 0.000 0.748 247 L CB -0.484 41.567 42.059 -0.014 0.000 0.891 247 L HN 0.052 nan 8.230 nan 0.000 0.431 248 V N 0.014 119.918 119.914 -0.017 0.000 2.343 248 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 248 V C 2.539 178.623 176.094 -0.016 0.000 1.051 248 V CA 2.015 64.300 62.300 -0.025 0.000 1.036 248 V CB -1.213 30.593 31.823 -0.027 0.000 0.654 248 V HN 0.580 nan 8.190 nan 0.000 0.451 249 G N -1.506 107.293 108.800 -0.002 0.000 2.421 249 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 249 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 249 G C 1.449 176.365 174.900 0.027 0.000 1.143 249 G CA 0.138 45.243 45.100 0.008 0.000 0.784 249 G HN 0.391 nan 8.290 nan 0.000 0.541 250 Q N 0.543 120.371 119.800 0.046 0.000 2.297 250 Q HA -0.111 4.228 4.340 -0.000 0.000 0.208 250 Q C 2.914 178.988 176.000 0.123 0.000 0.981 250 Q CA 1.367 57.233 55.803 0.106 0.000 0.876 250 Q CB -0.516 28.292 28.738 0.118 0.000 0.921 250 Q HN 0.590 nan 8.270 nan 0.000 0.446 251 V N -2.705 117.198 119.914 -0.017 0.000 2.720 251 V HA -0.014 4.106 4.120 -0.000 0.000 0.256 251 V C 1.605 177.606 176.094 -0.155 0.000 1.082 251 V CA 1.757 63.945 62.300 -0.187 0.000 1.101 251 V CB -0.723 31.000 31.823 -0.166 0.000 0.693 251 V HN 0.189 nan 8.190 nan 0.000 0.479 252 A N -0.245 122.567 122.820 -0.014 0.000 2.508 252 A HA 0.430 4.750 4.320 -0.000 0.000 0.257 252 A C 0.535 178.168 177.584 0.083 0.000 1.226 252 A CA -0.354 51.700 52.037 0.028 0.000 0.947 252 A CB -0.367 18.640 19.000 0.012 0.000 1.079 252 A HN 0.653 nan 8.150 nan 0.000 0.531 253 N N 0.538 119.323 118.700 0.141 0.000 2.319 253 N HA 0.448 5.188 4.740 -0.000 0.000 0.305 253 N C -3.095 172.523 175.510 0.180 0.000 1.103 253 N CA -1.905 51.222 53.050 0.129 0.000 0.815 253 N CB 1.951 40.488 38.487 0.084 0.000 1.288 253 N HN -0.090 nan 8.380 nan 0.000 0.493 254 P HA -0.031 nan 4.420 nan 0.000 0.267 254 P C -0.832 176.428 177.300 -0.066 0.000 1.200 254 P CA -0.026 63.097 63.100 0.038 0.000 0.772 254 P CB 0.639 32.356 31.700 0.029 0.000 0.855 255 V N 5.399 125.194 119.914 -0.198 0.000 2.353 255 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 255 V C 0.921 176.952 176.094 -0.105 0.000 1.049 255 V CA -0.112 62.028 62.300 -0.265 0.000 0.896 255 V CB 0.132 31.640 31.823 -0.525 0.000 1.025 255 V HN 0.388 nan 8.190 nan 0.000 0.475 256 R N 4.722 125.185 120.500 -0.062 0.000 4.071 256 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 256 R C 1.042 177.327 176.300 -0.024 0.000 1.614 256 R CA -0.252 55.828 56.100 -0.034 0.000 1.505 256 R CB -0.159 30.107 30.300 -0.057 0.000 1.384 256 R HN 0.904 nan 8.270 nan 0.000 0.758 257 W N 2.625 123.827 121.300 -0.163 0.000 2.425 257 W HA -0.168 4.492 4.660 -0.000 0.000 0.277 257 W C 0.747 177.186 176.519 -0.134 0.000 1.231 257 W CA 1.491 58.751 57.345 -0.141 0.000 1.248 257 W CB 0.403 29.853 29.460 -0.017 0.000 1.117 257 W HN 0.408 nan 8.180 nan 0.000 0.568 258 D N 0.748 121.101 120.400 -0.078 0.000 2.104 258 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 258 D C 2.114 178.240 176.300 -0.290 0.000 0.994 258 D CA 1.476 55.382 54.000 -0.155 0.000 0.830 258 D CB -1.106 39.660 40.800 -0.057 0.000 0.959 258 D HN 0.262 nan 8.370 nan 0.000 0.452 259 L N 0.145 121.210 121.223 -0.263 0.000 2.201 259 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 259 L C 2.870 179.460 176.870 -0.466 0.000 1.105 259 L CA 0.644 55.314 54.840 -0.283 0.000 0.775 259 L CB -0.352 41.594 42.059 -0.188 0.000 0.913 259 L HN 0.170 nan 8.230 nan 0.000 0.440 260 C N -0.364 118.529 119.300 -0.678 0.000 2.429 260 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 260 C C 2.897 176.892 174.990 -1.657 0.000 1.262 260 C CA 0.736 59.100 59.018 -1.090 0.000 1.733 260 C CB -0.561 26.384 27.740 -1.325 0.000 2.010 260 C HN 0.489 nan 8.230 nan 0.000 0.483 261 M N 0.243 119.022 119.600 -1.368 0.000 2.229 261 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 261 M C 2.206 178.190 176.300 -0.526 0.000 1.063 261 M CA 1.348 56.059 55.300 -0.982 0.000 1.114 261 M CB -0.529 31.764 32.600 -0.511 0.000 1.387 261 M HN 0.373 nan 8.290 nan 0.000 0.420 262 E N -0.054 119.891 120.200 -0.425 0.000 2.110 262 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 262 E C 1.985 178.461 176.600 -0.206 0.000 0.988 262 E CA 1.466 57.724 56.400 -0.237 0.000 0.804 262 E CB -0.489 29.096 29.700 -0.193 0.000 0.745 262 E HN 0.437 nan 8.360 nan 0.000 0.458 263 T N 0.889 115.259 114.554 -0.307 0.000 2.821 263 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 263 T C 1.736 176.426 174.700 -0.016 0.000 1.046 263 T CA 0.703 62.696 62.100 -0.178 0.000 1.139 263 T CB -0.355 68.382 68.868 -0.218 0.000 0.871 263 T HN 0.197 nan 8.240 nan 0.000 0.454 264 F N 1.537 121.405 119.950 -0.137 0.000 2.161 264 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 264 F C 2.508 178.269 175.800 -0.065 0.000 1.089 264 F CA 0.641 58.581 58.000 -0.101 0.000 1.282 264 F CB -0.248 38.678 39.000 -0.123 0.000 1.010 264 F HN 0.122 nan 8.300 nan 0.000 0.485 265 K N 0.676 121.136 120.400 0.100 0.000 2.026 265 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 265 K C 1.698 178.318 176.600 0.034 0.000 1.048 265 K CA 1.686 58.001 56.287 0.048 0.000 0.929 265 K CB -0.383 32.119 32.500 0.002 0.000 0.713 265 K HN 0.318 nan 8.250 nan 0.000 0.439 266 E N 0.837 121.046 120.200 0.014 0.000 2.209 266 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 266 E C 1.705 178.322 176.600 0.028 0.000 0.993 266 E CA 0.807 57.213 56.400 0.010 0.000 0.819 266 E CB -0.074 29.621 29.700 -0.008 0.000 0.745 266 E HN 0.281 nan 8.360 nan 0.000 0.477 267 L N -0.460 120.795 121.223 0.053 0.000 2.591 267 L HA 0.133 4.473 4.340 -0.000 0.000 0.228 267 L C 1.219 178.120 176.870 0.051 0.000 1.133 267 L CA 0.245 55.120 54.840 0.057 0.000 0.880 267 L CB 0.009 42.117 42.059 0.083 0.000 1.033 267 L HN 0.232 nan 8.230 nan 0.000 0.450 268 G N 0.990 109.820 108.800 0.049 0.000 2.198 268 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 268 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 268 G C 0.274 175.206 174.900 0.054 0.000 1.042 268 G CA 0.348 45.475 45.100 0.045 0.000 0.791 268 G HN 0.173 nan 8.290 nan 0.000 0.502 269 V N 0.869 120.815 119.914 0.054 0.000 2.681 269 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 269 V C 1.597 177.711 176.094 0.034 0.000 1.077 269 V CA 2.290 64.605 62.300 0.025 0.000 1.224 269 V CB 0.944 32.769 31.823 0.004 0.000 0.879 269 V HN 1.138 nan 8.190 nan 0.000 0.494 270 T N 3.098 117.670 114.554 0.031 0.000 2.959 270 T HA 0.662 5.012 4.350 -0.000 0.000 0.254 270 T C 0.231 174.826 174.700 -0.175 0.000 1.003 270 T CA 0.391 62.529 62.100 0.063 0.000 0.950 270 T CB 0.445 69.517 68.868 0.339 0.000 1.090 270 T HN 1.560 nan 8.240 nan 0.000 0.503 271 A N 0.704 123.330 122.820 -0.325 0.000 2.566 271 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 271 A C -1.678 175.744 177.584 -0.270 0.000 1.059 271 A CA -0.869 50.895 52.037 -0.454 0.000 0.691 271 A CB 1.181 19.555 19.000 -1.044 0.000 1.282 271 A HN 0.389 nan 8.150 nan 0.000 0.401 272 I N 2.191 122.648 120.570 -0.188 0.000 2.499 272 I HA 0.443 4.612 4.170 -0.000 0.000 0.288 272 I C -1.034 175.031 176.117 -0.087 0.000 1.048 272 I CA -0.360 60.860 61.300 -0.133 0.000 1.062 272 I CB 1.967 39.923 38.000 -0.074 0.000 1.238 272 I HN 0.530 nan 8.210 nan 0.000 0.426 273 I N 5.506 126.033 120.570 -0.072 0.000 2.406 273 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 273 I C -0.160 175.958 176.117 0.003 0.000 0.999 273 I CA -0.468 60.808 61.300 -0.041 0.000 1.124 273 I CB 1.923 39.883 38.000 -0.066 0.000 1.289 273 I HN 0.591 nan 8.210 nan 0.000 0.441 274 E N 6.894 127.109 120.200 0.025 0.000 2.134 274 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 274 E C -0.448 176.176 176.600 0.041 0.000 0.959 274 E CA -0.733 55.695 56.400 0.046 0.000 0.783 274 E CB 1.578 31.303 29.700 0.041 0.000 1.095 274 E HN 0.487 nan 8.360 nan 0.000 0.399 275 V N 2.083 122.031 119.914 0.056 0.000 3.503 275 V HA 0.091 4.211 4.120 -0.000 0.000 0.300 275 V C 0.636 176.721 176.094 -0.015 0.000 1.099 275 V CA -1.070 61.247 62.300 0.029 0.000 1.117 275 V CB 0.741 32.625 31.823 0.103 0.000 1.122 275 V HN 0.909 nan 8.190 nan 0.000 0.476 276 C N 4.331 123.562 119.300 -0.115 0.000 2.653 276 C HA 0.439 4.899 4.460 -0.000 0.000 0.421 276 C C -1.909 173.044 174.990 -0.063 0.000 1.334 276 C CA -0.877 58.068 59.018 -0.123 0.000 1.885 276 C CB -0.116 27.336 27.740 -0.481 0.000 2.645 276 C HN 0.973 nan 8.230 nan 0.000 0.601 277 P HA 0.289 nan 4.420 nan 0.000 0.291 277 P C 0.013 177.265 177.300 -0.081 0.000 1.378 277 P CA 0.435 63.475 63.100 -0.099 0.000 0.853 277 P CB 0.818 32.258 31.700 -0.434 0.000 1.002 278 G N 1.759 110.558 108.800 -0.003 0.000 2.580 278 G HA2 0.488 4.448 3.960 -0.000 0.000 0.278 278 G HA3 0.488 4.448 3.960 -0.000 0.000 0.278 278 G C 0.702 175.595 174.900 -0.011 0.000 1.212 278 G CA -0.011 45.086 45.100 -0.005 0.000 0.939 278 G HN 0.644 nan 8.290 nan 0.000 0.513 279 G N -1.596 107.196 108.800 -0.013 0.000 3.330 279 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 279 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 279 G C 1.629 176.510 174.900 -0.032 0.000 1.284 279 G CA 0.890 45.982 45.100 -0.014 0.000 0.921 279 G HN 1.534 nan 8.290 nan 0.000 0.466 280 T N 0.744 115.256 114.554 -0.070 0.000 2.668 280 T HA 0.116 4.466 4.350 -0.000 0.000 0.262 280 T C 2.472 177.120 174.700 -0.087 0.000 1.045 280 T CA 1.665 63.705 62.100 -0.101 0.000 1.152 280 T CB -0.437 68.326 68.868 -0.174 0.000 0.864 280 T HN 0.361 nan 8.240 nan 0.000 0.419 281 L N 0.847 122.014 121.223 -0.094 0.000 2.141 281 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 281 L C 3.127 180.055 176.870 0.097 0.000 1.094 281 L CA 1.370 56.200 54.840 -0.017 0.000 0.763 281 L CB -1.174 40.868 42.059 -0.029 0.000 0.908 281 L HN 0.360 nan 8.230 nan 0.000 0.437 282 T N -0.122 114.465 114.554 0.055 0.000 2.821 282 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 282 T C 1.872 176.608 174.700 0.059 0.000 1.046 282 T CA 1.344 63.482 62.100 0.063 0.000 1.139 282 T CB -0.389 68.501 68.868 0.037 0.000 0.871 282 T HN 0.557 nan 8.240 nan 0.000 0.454 283 G N 1.153 109.975 108.800 0.037 0.000 2.422 283 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 283 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 283 G C 1.497 176.431 174.900 0.056 0.000 1.146 283 G CA 0.397 45.517 45.100 0.033 0.000 0.769 283 G HN 0.427 nan 8.290 nan 0.000 0.547 284 L N 0.546 121.818 121.223 0.082 0.000 2.056 284 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 284 L C 3.403 180.363 176.870 0.150 0.000 1.078 284 L CA 0.948 55.866 54.840 0.130 0.000 0.749 284 L CB -0.332 41.852 42.059 0.210 0.000 0.901 284 L HN 0.308 nan 8.230 nan 0.000 0.433 285 A N 0.112 123.034 122.820 0.170 0.000 1.902 285 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 285 A C 2.257 179.896 177.584 0.091 0.000 1.181 285 A CA 1.610 53.738 52.037 0.151 0.000 0.623 285 A CB -0.351 18.744 19.000 0.157 0.000 0.818 285 A HN 0.320 nan 8.150 nan 0.000 0.443 286 K N -0.754 119.689 120.400 0.071 0.000 2.280 286 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 286 K C 2.190 178.816 176.600 0.044 0.000 1.047 286 K CA 1.270 57.586 56.287 0.049 0.000 0.942 286 K CB -0.097 32.426 32.500 0.038 0.000 0.739 286 K HN 0.439 nan 8.250 nan 0.000 0.457 287 R N -0.338 120.193 120.500 0.052 0.000 2.074 287 R HA 0.107 4.447 4.340 -0.000 0.000 0.218 287 R C 2.180 178.505 176.300 0.041 0.000 1.137 287 R CA 0.914 57.040 56.100 0.043 0.000 0.998 287 R CB -0.034 30.293 30.300 0.044 0.000 0.895 287 R HN 0.071 nan 8.270 nan 0.000 0.442 288 A N 0.692 123.543 122.820 0.053 0.000 2.132 288 A HA 0.154 4.474 4.320 -0.000 0.000 0.213 288 A C 1.031 178.635 177.584 0.033 0.000 1.154 288 A CA 0.457 52.516 52.037 0.037 0.000 0.753 288 A CB 0.234 19.256 19.000 0.036 0.000 0.826 288 A HN 0.113 nan 8.150 nan 0.000 0.469 289 L N 1.864 123.117 121.223 0.049 0.000 2.679 289 L HA 0.272 4.612 4.340 -0.000 0.000 0.238 289 L C -2.565 174.330 176.870 0.040 0.000 1.330 289 L CA -1.780 53.089 54.840 0.048 0.000 0.935 289 L CB 1.018 43.122 42.059 0.075 0.000 1.243 289 L HN 0.086 nan 8.230 nan 0.000 0.484 290 P HA 0.083 nan 4.420 nan 0.000 0.268 290 P C 0.903 178.220 177.300 0.028 0.000 1.205 290 P CA 0.861 63.977 63.100 0.028 0.000 0.771 290 P CB 1.481 33.194 31.700 0.022 0.000 0.858 291 G N 1.241 110.058 108.800 0.029 0.000 2.195 291 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 291 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 291 G C -0.113 174.809 174.900 0.036 0.000 0.984 291 G CA -0.052 45.068 45.100 0.033 0.000 0.633 291 G HN 0.556 nan 8.290 nan 0.000 0.525 292 V N 1.930 121.861 119.914 0.028 0.000 2.407 292 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 292 V C 0.730 176.819 176.094 -0.007 0.000 1.037 292 V CA -0.795 61.512 62.300 0.011 0.000 0.900 292 V CB 1.622 33.453 31.823 0.013 0.000 0.983 292 V HN 0.280 nan 8.190 nan 0.000 0.459 293 K N 3.179 123.555 120.400 -0.040 0.000 2.350 293 K HA 0.435 4.755 4.320 -0.000 0.000 0.279 293 K C 0.216 176.772 176.600 -0.073 0.000 1.027 293 K CA -0.072 56.186 56.287 -0.049 0.000 0.969 293 K CB 0.924 33.389 32.500 -0.058 0.000 0.954 293 K HN 0.908 nan 8.250 nan 0.000 0.474 294 T N 0.295 114.828 114.554 -0.035 0.000 2.900 294 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 294 T C -0.755 173.935 174.700 -0.017 0.000 1.044 294 T CA -1.003 61.082 62.100 -0.026 0.000 0.995 294 T CB 1.218 70.091 68.868 0.008 0.000 1.072 294 T HN 0.514 nan 8.240 nan 0.000 0.473 295 L N 1.678 122.892 121.223 -0.016 0.000 2.493 295 L HA 0.775 5.115 4.340 -0.000 0.000 0.265 295 L C -1.190 175.689 176.870 0.016 0.000 0.954 295 L CA -0.874 53.965 54.840 -0.002 0.000 0.844 295 L CB 1.720 43.769 42.059 -0.016 0.000 1.302 295 L HN 1.098 nan 8.230 nan 0.000 0.405 296 A N 5.690 128.531 122.820 0.034 0.000 2.288 296 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 296 A C -0.952 176.684 177.584 0.088 0.000 1.217 296 A CA -0.539 51.528 52.037 0.050 0.000 0.840 296 A CB 0.898 19.924 19.000 0.042 0.000 1.179 296 A HN 0.710 nan 8.150 nan 0.000 0.504 297 L N 3.192 124.483 121.223 0.114 0.000 2.283 297 L HA 0.277 4.617 4.340 -0.000 0.000 0.287 297 L C 0.926 177.972 176.870 0.292 0.000 1.073 297 L CA -0.090 54.884 54.840 0.223 0.000 0.822 297 L CB 0.990 43.180 42.059 0.218 0.000 1.186 297 L HN 0.918 nan 8.230 nan 0.000 0.436 298 K N 0.907 121.518 120.400 0.352 0.000 2.367 298 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 298 K C 0.469 177.425 176.600 0.593 0.000 1.132 298 K CA 0.413 56.927 56.287 0.379 0.000 0.941 298 K CB 0.921 33.547 32.500 0.210 0.000 1.052 298 K HN 0.724 nan 8.250 nan 0.000 0.507 299 T N -2.728 112.041 114.554 0.359 0.000 2.864 299 T HA 0.268 4.618 4.350 -0.000 0.000 0.299 299 T C -2.666 171.661 174.700 -0.621 0.000 1.166 299 T CA -1.874 60.114 62.100 -0.187 0.000 1.007 299 T CB 1.972 70.734 68.868 -0.176 0.000 1.219 299 T HN -0.328 nan 8.240 nan 0.000 0.506 300 P HA -0.045 nan 4.420 nan 0.000 0.218 300 P C 0.798 177.895 177.300 -0.338 0.000 1.146 300 P CA 0.948 63.520 63.100 -0.880 0.000 0.813 300 P CB -0.033 31.226 31.700 -0.735 0.000 0.778 301 D N -1.053 119.192 120.400 -0.258 0.000 2.310 301 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 301 D C 1.098 177.360 176.300 -0.063 0.000 0.965 301 D CA 0.955 54.879 54.000 -0.127 0.000 0.879 301 D CB -0.437 40.303 40.800 -0.101 0.000 0.921 301 D HN 0.219 nan 8.370 nan 0.000 0.510 302 D N -0.251 120.128 120.400 -0.035 0.000 2.348 302 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 302 D C 2.267 178.594 176.300 0.045 0.000 0.998 302 D CA -0.035 53.984 54.000 0.032 0.000 0.873 302 D CB 0.236 41.098 40.800 0.102 0.000 0.925 302 D HN 0.252 nan 8.370 nan 0.000 0.524 303 L N 0.631 121.876 121.223 0.036 0.000 2.012 303 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 303 L C 1.949 178.827 176.870 0.012 0.000 1.073 303 L CA 1.184 56.055 54.840 0.052 0.000 0.748 303 L CB -0.285 41.806 42.059 0.054 0.000 0.891 303 L HN -0.106 nan 8.230 nan 0.000 0.431 304 D N 0.113 120.510 120.400 -0.005 0.000 2.104 304 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 304 D C 2.216 178.505 176.300 -0.019 0.000 0.994 304 D CA 1.587 55.578 54.000 -0.014 0.000 0.830 304 D CB -0.103 40.686 40.800 -0.017 0.000 0.959 304 D HN 0.317 nan 8.370 nan 0.000 0.452 305 A N 0.485 123.297 122.820 -0.013 0.000 1.933 305 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 305 A C 2.241 179.809 177.584 -0.028 0.000 1.175 305 A CA 2.099 54.127 52.037 -0.016 0.000 0.628 305 A CB -0.757 18.240 19.000 -0.006 0.000 0.814 305 A HN 0.242 nan 8.150 nan 0.000 0.444 306 A N 0.055 122.859 122.820 -0.026 0.000 1.898 306 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 306 A C 2.214 179.730 177.584 -0.114 0.000 1.181 306 A CA 1.446 53.448 52.037 -0.058 0.000 0.620 306 A CB -0.460 18.524 19.000 -0.027 0.000 0.819 306 A HN 0.561 nan 8.150 nan 0.000 0.442 307 R N -0.004 120.442 120.500 -0.090 0.000 2.105 307 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 307 R C 2.066 178.302 176.300 -0.106 0.000 1.135 307 R CA 1.655 57.688 56.100 -0.113 0.000 0.967 307 R CB -0.401 29.864 30.300 -0.057 0.000 0.861 307 R HN 0.703 nan 8.270 nan 0.000 0.442 308 E N 0.647 120.805 120.200 -0.071 0.000 2.077 308 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 308 E C 1.941 178.504 176.600 -0.063 0.000 0.989 308 E CA 0.913 57.278 56.400 -0.059 0.000 0.800 308 E CB -0.156 29.521 29.700 -0.039 0.000 0.746 308 E HN 0.101 nan 8.360 nan 0.000 0.452 309 L N 0.896 122.085 121.223 -0.057 0.000 2.046 309 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 309 L C 2.248 179.095 176.870 -0.039 0.000 1.077 309 L CA 1.296 56.129 54.840 -0.011 0.000 0.747 309 L CB -0.312 41.718 42.059 -0.049 0.000 0.896 309 L HN -0.040 nan 8.230 nan 0.000 0.432 310 V N -0.145 119.662 119.914 -0.179 0.000 2.261 310 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 310 V C 2.775 178.773 176.094 -0.160 0.000 1.047 310 V CA 1.727 63.850 62.300 -0.294 0.000 1.015 310 V CB -1.362 30.086 31.823 -0.626 0.000 0.642 310 V HN 0.590 nan 8.190 nan 0.000 0.446 311 A N 0.901 123.642 122.820 -0.133 0.000 1.917 311 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 311 A C 2.130 179.646 177.584 -0.112 0.000 1.182 311 A CA 2.234 54.218 52.037 -0.089 0.000 0.633 311 A CB -0.589 18.368 19.000 -0.072 0.000 0.819 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 E N -2.198 117.901 120.200 -0.168 0.000 2.502 312 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 312 E C 0.860 177.036 176.600 -0.706 0.000 1.062 312 E CA 0.760 56.949 56.400 -0.352 0.000 0.867 312 E CB -0.209 29.271 29.700 -0.367 0.000 0.888 312 E HN 0.769 nan 8.360 nan 0.000 0.510 313 H N -0.345 118.550 119.070 -0.292 0.000 3.058 313 H HA 0.209 4.765 4.556 -0.000 0.000 0.266 313 H C 0.015 175.309 175.328 -0.057 0.000 1.135 313 H CA 0.194 56.082 56.048 -0.266 0.000 1.174 313 H CB 1.359 31.002 29.762 -0.198 0.000 1.581 313 H HN 0.089 nan 8.280 nan 0.000 0.553 314 T N 0.000 114.579 114.554 0.041 0.000 3.816 314 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 314 T CA 0.000 62.155 62.100 0.091 0.000 1.349 314 T CB 0.000 68.939 68.868 0.118 0.000 0.612 314 T HN 0.000 nan 8.240 nan 0.000 0.658