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 3pyi_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKIALFDQTL IASLLQPLSL NQPDFKAYKT KVKLKISEQR NETSGEKELK DATA SEQUENCE FEISRSDDFE FLFSETLNNE KYQILARDHD LTVDFDAFPK VIIQHLLCKN DATA SEQUENCE IVKXXXXXXX XXXXXXXXXX XXXXXGKPTE INIILDAEKN FCSFELFSKT DATA SEQUENCE PISKGKIFSI KLHAV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.200 58.200 0.001 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 K N 1.713 122.110 120.400 -0.005 0.000 2.379 4 K HA 0.505 4.958 4.320 0.222 0.000 0.284 4 K C -1.066 175.523 176.600 -0.018 0.000 1.044 4 K CA -0.098 56.183 56.287 -0.010 0.000 0.974 4 K CB 0.313 32.808 32.500 -0.008 0.000 0.962 4 K HN 0.448 nan 8.250 nan 0.000 0.474 5 I N 3.770 124.325 120.570 -0.026 0.000 2.410 5 I HA 0.228 4.532 4.170 0.222 0.000 0.286 5 I C -0.160 175.932 176.117 -0.042 0.000 1.009 5 I CA -0.817 60.464 61.300 -0.032 0.000 1.111 5 I CB 1.874 39.853 38.000 -0.035 0.000 1.262 5 I HN 0.630 nan 8.210 nan 0.000 0.443 6 A N 7.041 129.838 122.820 -0.038 0.000 2.451 6 A HA 0.416 4.869 4.320 0.222 0.000 0.266 6 A C 0.777 178.338 177.584 -0.038 0.000 1.119 6 A CA 0.015 52.027 52.037 -0.041 0.000 0.786 6 A CB 0.178 19.153 19.000 -0.041 0.000 1.061 6 A HN 0.894 nan 8.150 nan 0.000 0.503 7 L N 1.645 122.848 121.223 -0.034 0.000 2.425 7 L HA 0.367 4.840 4.340 0.222 0.000 0.215 7 L C 0.034 176.955 176.870 0.085 0.000 1.065 7 L CA 0.507 55.342 54.840 -0.009 0.000 0.842 7 L CB 0.121 42.147 42.059 -0.056 0.000 1.033 7 L HN 0.700 nan 8.230 nan 0.000 0.474 8 F N 0.112 120.001 119.950 -0.102 0.000 2.622 8 F HA 0.408 5.071 4.527 0.227 0.000 0.318 8 F C -1.867 173.898 175.800 -0.058 0.000 1.135 8 F CA -0.951 57.004 58.000 -0.075 0.000 1.015 8 F CB 1.742 40.693 39.000 -0.081 0.000 1.275 8 F HN -0.260 nan 8.300 nan 0.000 0.457 9 D N 5.078 125.153 120.400 -0.542 0.000 2.337 9 D HA 0.228 5.002 4.640 0.222 0.000 0.238 9 D C -1.589 174.442 176.300 -0.447 0.000 1.331 9 D CA 0.168 53.988 54.000 -0.301 0.000 0.967 9 D CB 1.036 41.739 40.800 -0.163 0.000 1.382 9 D HN 0.753 nan 8.370 nan 0.000 0.549 10 Q N 0.822 120.384 119.800 -0.397 0.000 2.418 10 Q HA 0.517 4.991 4.340 0.222 0.000 0.282 10 Q C -1.148 174.866 176.000 0.024 0.000 1.044 10 Q CA -0.688 54.949 55.803 -0.276 0.000 0.813 10 Q CB 1.970 30.379 28.738 -0.548 0.000 1.428 10 Q HN 0.208 nan 8.270 nan 0.000 0.402 11 T N 2.925 117.497 114.554 0.031 0.000 2.771 11 T HA 0.529 5.012 4.350 0.222 0.000 0.291 11 T C -0.546 174.226 174.700 0.119 0.000 0.954 11 T CA -0.202 61.949 62.100 0.086 0.000 1.045 11 T CB 0.110 69.009 68.868 0.052 0.000 0.917 11 T HN 0.313 nan 8.240 nan 0.000 0.484 12 L N 3.001 124.318 121.223 0.157 0.000 2.323 12 L HA 0.635 5.108 4.340 0.222 0.000 0.265 12 L C -0.218 176.722 176.870 0.116 0.000 1.012 12 L CA -1.285 53.650 54.840 0.158 0.000 0.820 12 L CB 1.835 44.026 42.059 0.221 0.000 1.334 12 L HN 0.473 nan 8.230 nan 0.000 0.427 13 I N 1.544 122.167 120.570 0.088 0.000 2.371 13 I HA 0.522 4.825 4.170 0.222 0.000 0.290 13 I C 0.210 176.362 176.117 0.059 0.000 1.028 13 I CA 0.007 61.344 61.300 0.061 0.000 1.345 13 I CB 1.421 39.445 38.000 0.040 0.000 1.407 13 I HN 0.669 nan 8.210 nan 0.000 0.501 14 A N 4.547 127.399 122.820 0.053 0.000 2.479 14 A HA 0.745 5.198 4.320 0.222 0.000 0.296 14 A C -0.663 176.933 177.584 0.020 0.000 1.121 14 A CA -0.521 51.541 52.037 0.040 0.000 0.743 14 A CB 1.640 20.689 19.000 0.082 0.000 1.323 14 A HN 0.559 nan 8.150 nan 0.000 0.415 15 S N 0.149 115.844 115.700 -0.007 0.000 2.457 15 S HA 0.506 5.109 4.470 0.222 0.000 0.289 15 S C -0.701 173.910 174.600 0.018 0.000 1.163 15 S CA -0.270 57.923 58.200 -0.012 0.000 1.078 15 S CB 0.722 63.880 63.200 -0.071 0.000 0.987 15 S HN 0.685 nan 8.310 nan 0.000 0.482 16 L N 5.820 127.074 121.223 0.052 0.000 2.287 16 L HA 0.612 5.085 4.340 0.222 0.000 0.287 16 L C -1.355 175.572 176.870 0.095 0.000 1.022 16 L CA -0.217 54.680 54.840 0.094 0.000 0.814 16 L CB 0.505 42.627 42.059 0.105 0.000 1.217 16 L HN 0.554 nan 8.230 nan 0.000 0.420 17 L N 5.790 127.083 121.223 0.117 0.000 2.346 17 L HA 0.700 5.173 4.340 0.222 0.000 0.276 17 L C -0.623 176.451 176.870 0.341 0.000 1.006 17 L CA -0.645 54.298 54.840 0.173 0.000 0.817 17 L CB 1.737 43.825 42.059 0.049 0.000 1.272 17 L HN 0.743 nan 8.230 nan 0.000 0.421 18 Q N 1.703 121.729 119.800 0.377 0.000 2.435 18 Q HA 0.592 5.065 4.340 0.222 0.000 0.282 18 Q C -3.008 172.931 176.000 -0.101 0.000 1.020 18 Q CA -2.189 53.745 55.803 0.219 0.000 0.820 18 Q CB 2.305 31.141 28.738 0.163 0.000 1.436 18 Q HN 0.201 nan 8.270 nan 0.000 0.395 19 P HA 0.038 nan 4.420 nan 0.000 0.269 19 P C 0.451 177.631 177.300 -0.200 0.000 1.209 19 P CA -0.117 62.665 63.100 -0.529 0.000 0.776 19 P CB 0.627 32.063 31.700 -0.441 0.000 0.876 20 L N 0.340 121.467 121.223 -0.160 0.000 2.043 20 L HA -0.153 4.320 4.340 0.222 0.000 0.212 20 L C 1.312 178.159 176.870 -0.038 0.000 1.075 20 L CA 1.932 56.734 54.840 -0.062 0.000 0.752 20 L CB -0.615 41.416 42.059 -0.047 0.000 0.891 20 L HN 0.579 nan 8.230 nan 0.000 0.432 21 S N -3.078 112.588 115.700 -0.057 0.000 2.703 21 S HA 0.279 4.882 4.470 0.222 0.000 0.273 21 S C 0.256 174.834 174.600 -0.038 0.000 1.178 21 S CA -0.829 57.352 58.200 -0.030 0.000 0.838 21 S CB 0.705 63.897 63.200 -0.013 0.000 1.178 21 S HN -0.006 nan 8.310 nan 0.000 0.494 22 L N 1.109 122.322 121.223 -0.016 0.000 2.261 22 L HA -0.025 4.448 4.340 0.222 0.000 0.216 22 L C 1.658 178.518 176.870 -0.016 0.000 1.114 22 L CA 1.039 55.873 54.840 -0.010 0.000 0.777 22 L CB -0.619 41.443 42.059 0.005 0.000 0.910 22 L HN 0.627 nan 8.230 nan 0.000 0.440 23 N N -0.819 117.871 118.700 -0.018 0.000 2.282 23 N HA 0.048 4.921 4.740 0.222 0.000 0.185 23 N C -0.002 175.493 175.510 -0.026 0.000 1.099 23 N CA 0.273 53.314 53.050 -0.016 0.000 0.878 23 N CB 0.571 39.053 38.487 -0.008 0.000 0.993 23 N HN 0.450 nan 8.380 nan 0.000 0.481 24 Q N 0.672 120.447 119.800 -0.042 0.000 2.401 24 Q HA 0.307 4.780 4.340 0.222 0.000 0.260 24 Q C -2.104 173.834 176.000 -0.103 0.000 1.034 24 Q CA -1.686 54.085 55.803 -0.054 0.000 0.737 24 Q CB 2.051 30.763 28.738 -0.043 0.000 1.227 24 Q HN -0.025 nan 8.270 nan 0.000 0.488 25 P HA -0.133 nan 4.420 nan 0.000 0.221 25 P C -0.245 176.890 177.300 -0.274 0.000 1.150 25 P CA 0.795 63.792 63.100 -0.172 0.000 0.800 25 P CB 0.309 31.968 31.700 -0.069 0.000 0.787 26 D N -0.139 120.184 120.400 -0.128 0.000 2.449 26 D HA 0.016 4.789 4.640 0.222 0.000 0.236 26 D C 0.157 176.377 176.300 -0.132 0.000 1.149 26 D CA 0.724 54.702 54.000 -0.038 0.000 0.878 26 D CB 0.324 41.133 40.800 0.014 0.000 1.198 26 D HN 0.032 nan 8.370 nan 0.000 0.446 27 F N 0.866 120.804 119.950 -0.019 0.000 2.377 27 F HA 0.249 4.921 4.527 0.241 0.000 0.328 27 F C 1.128 176.887 175.800 -0.068 0.000 1.094 27 F CA -0.612 57.369 58.000 -0.032 0.000 1.093 27 F CB 1.128 40.108 39.000 -0.033 0.000 1.214 27 F HN 0.091 nan 8.300 nan 0.000 0.518 28 K N 1.224 121.672 120.400 0.080 0.000 2.328 28 K HA 0.942 5.395 4.320 0.222 0.000 0.246 28 K C -1.694 174.796 176.600 -0.184 0.000 0.955 28 K CA -1.192 55.031 56.287 -0.106 0.000 0.817 28 K CB 2.275 34.681 32.500 -0.156 0.000 1.208 28 K HN 0.607 nan 8.250 nan 0.000 0.432 29 A N 2.074 124.649 122.820 -0.408 0.000 2.374 29 A HA 0.659 5.113 4.320 0.222 0.000 0.305 29 A C -1.869 175.394 177.584 -0.535 0.000 1.053 29 A CA -0.687 51.158 52.037 -0.319 0.000 0.726 29 A CB 0.678 19.575 19.000 -0.173 0.000 1.229 29 A HN 0.627 nan 8.150 nan 0.000 0.431 30 Y N 1.230 121.535 120.300 0.007 0.000 2.512 30 Y HA 0.472 5.156 4.550 0.225 0.000 0.348 30 Y C 0.116 176.005 175.900 -0.018 0.000 0.990 30 Y CA -1.217 56.878 58.100 -0.008 0.000 1.033 30 Y CB 1.740 40.193 38.460 -0.011 0.000 1.259 30 Y HN 0.477 nan 8.280 nan 0.000 0.461 31 K N 1.624 122.111 120.400 0.144 0.000 2.322 31 K HA 0.458 4.911 4.320 0.222 0.000 0.283 31 K C -0.124 176.513 176.600 0.062 0.000 1.042 31 K CA -0.067 56.262 56.287 0.070 0.000 0.958 31 K CB 1.326 33.851 32.500 0.041 0.000 0.984 31 K HN 0.781 nan 8.250 nan 0.000 0.473 32 T N 1.405 115.979 114.554 0.034 0.000 2.894 32 T HA 0.365 4.848 4.350 0.222 0.000 0.309 32 T C -1.198 173.506 174.700 0.007 0.000 1.208 32 T CA -0.867 61.234 62.100 0.001 0.000 1.016 32 T CB 1.039 69.885 68.868 -0.037 0.000 1.192 32 T HN 0.410 nan 8.240 nan 0.000 0.491 33 K N 2.065 122.465 120.400 0.000 0.000 2.249 33 K HA 0.677 5.130 4.320 0.222 0.000 0.280 33 K C -0.960 175.659 176.600 0.031 0.000 1.033 33 K CA -0.654 55.649 56.287 0.027 0.000 0.946 33 K CB 1.431 33.947 32.500 0.026 0.000 1.005 33 K HN 0.319 nan 8.250 nan 0.000 0.469 34 V N 2.655 122.622 119.914 0.090 0.000 2.709 34 V HA 0.248 4.501 4.120 0.222 0.000 0.308 34 V C -0.596 175.607 176.094 0.182 0.000 1.062 34 V CA -1.037 61.349 62.300 0.144 0.000 0.901 34 V CB 1.918 33.874 31.823 0.222 0.000 1.003 34 V HN 0.650 nan 8.190 nan 0.000 0.425 35 K N 3.261 123.774 120.400 0.188 0.000 2.276 35 K HA 0.547 5.000 4.320 0.222 0.000 0.285 35 K C -1.089 175.644 176.600 0.222 0.000 1.062 35 K CA -0.496 55.895 56.287 0.174 0.000 0.918 35 K CB 0.920 33.496 32.500 0.126 0.000 1.055 35 K HN 0.516 nan 8.250 nan 0.000 0.477 36 L N 4.565 125.940 121.223 0.253 0.000 2.296 36 L HA 0.413 4.886 4.340 0.222 0.000 0.286 36 L C -1.323 175.708 176.870 0.269 0.000 1.023 36 L CA 0.003 55.008 54.840 0.275 0.000 0.812 36 L CB 1.144 43.416 42.059 0.355 0.000 1.223 36 L HN 0.519 nan 8.230 nan 0.000 0.421 37 K N 6.470 126.967 120.400 0.161 0.000 2.376 37 K HA 0.624 5.077 4.320 0.222 0.000 0.257 37 K C -1.309 175.292 176.600 0.002 0.000 0.939 37 K CA -0.463 55.887 56.287 0.105 0.000 0.809 37 K CB 2.009 34.535 32.500 0.043 0.000 1.121 37 K HN 0.562 nan 8.250 nan 0.000 0.425 38 I N 2.103 122.657 120.570 -0.027 0.000 2.433 38 I HA 0.295 4.598 4.170 0.222 0.000 0.292 38 I C -0.156 175.848 176.117 -0.188 0.000 1.001 38 I CA -0.494 60.628 61.300 -0.297 0.000 1.119 38 I CB 1.937 39.677 38.000 -0.434 0.000 1.289 38 I HN 0.644 nan 8.210 nan 0.000 0.438 39 S N 3.722 119.291 115.700 -0.217 0.000 2.618 39 S HA 0.678 5.281 4.470 0.222 0.000 0.277 39 S C -1.054 173.472 174.600 -0.124 0.000 1.138 39 S CA -0.963 57.161 58.200 -0.127 0.000 0.844 39 S CB 2.169 65.326 63.200 -0.072 0.000 1.127 39 S HN 0.680 nan 8.310 nan 0.000 0.474 40 E N 0.318 120.467 120.200 -0.084 0.000 2.207 40 E HA 0.669 5.152 4.350 0.222 0.000 0.270 40 E C -0.916 175.671 176.600 -0.022 0.000 0.927 40 E CA -0.902 55.464 56.400 -0.057 0.000 0.799 40 E CB 1.483 31.134 29.700 -0.081 0.000 1.172 40 E HN 0.816 nan 8.360 nan 0.000 0.404 41 Q N 1.599 121.405 119.800 0.009 0.000 2.534 41 Q HA 0.399 4.873 4.340 0.222 0.000 0.290 41 Q C -1.257 174.765 176.000 0.037 0.000 0.991 41 Q CA -1.217 54.597 55.803 0.019 0.000 0.783 41 Q CB 1.745 30.496 28.738 0.022 0.000 1.470 41 Q HN 0.572 nan 8.270 nan 0.000 0.406 42 R N 1.739 122.258 120.500 0.031 0.000 2.254 42 R HA 0.195 4.668 4.340 0.222 0.000 0.318 42 R C -0.358 175.965 176.300 0.039 0.000 1.031 42 R CA -0.331 55.791 56.100 0.037 0.000 0.905 42 R CB 0.787 31.103 30.300 0.026 0.000 1.050 42 R HN 0.735 nan 8.270 nan 0.000 0.456 43 N N 3.014 121.743 118.700 0.047 0.000 2.412 43 N HA -0.095 4.778 4.740 0.222 0.000 0.258 43 N C 0.134 175.662 175.510 0.031 0.000 1.236 43 N CA 0.557 53.632 53.050 0.042 0.000 0.882 43 N CB 0.876 39.388 38.487 0.043 0.000 1.066 43 N HN 0.695 nan 8.380 nan 0.000 0.465 44 E N 1.234 121.451 120.200 0.028 0.000 2.106 44 E HA -0.154 4.329 4.350 0.222 0.000 0.192 44 E C 1.619 178.230 176.600 0.018 0.000 0.984 44 E CA 1.769 58.182 56.400 0.021 0.000 0.806 44 E CB 0.072 29.783 29.700 0.020 0.000 0.750 44 E HN 0.821 nan 8.360 nan 0.000 0.458 45 T N -1.183 113.382 114.554 0.019 0.000 2.894 45 T HA -0.074 4.409 4.350 0.222 0.000 0.258 45 T C 2.162 176.870 174.700 0.015 0.000 1.043 45 T CA 1.216 63.325 62.100 0.015 0.000 1.141 45 T CB -0.098 68.778 68.868 0.014 0.000 0.873 45 T HN 0.143 nan 8.240 nan 0.000 0.449 46 S N 0.232 115.943 115.700 0.018 0.000 2.492 46 S HA 0.449 5.053 4.470 0.222 0.000 0.218 46 S C 2.102 176.714 174.600 0.019 0.000 1.016 46 S CA 0.714 58.924 58.200 0.017 0.000 0.916 46 S CB -0.467 62.743 63.200 0.016 0.000 0.791 46 S HN 1.284 nan 8.310 nan 0.000 0.513 47 G N 1.025 109.839 108.800 0.023 0.000 2.179 47 G HA2 -0.259 3.834 3.960 0.222 0.000 0.260 47 G HA3 -0.259 3.834 3.960 0.222 0.000 0.260 47 G C -0.135 174.785 174.900 0.034 0.000 0.977 47 G CA 0.377 45.492 45.100 0.025 0.000 0.641 47 G HN 0.622 nan 8.290 nan 0.000 0.533 48 E N 0.524 120.747 120.200 0.039 0.000 2.373 48 E HA 0.327 4.810 4.350 0.222 0.000 0.263 48 E C 0.544 177.192 176.600 0.079 0.000 1.073 48 E CA -0.433 55.999 56.400 0.054 0.000 0.894 48 E CB 0.766 30.492 29.700 0.044 0.000 1.008 48 E HN 0.319 nan 8.360 nan 0.000 0.420 49 K N 2.166 122.636 120.400 0.117 0.000 2.401 49 K HA 0.022 4.475 4.320 0.222 0.000 0.278 49 K C -0.595 176.146 176.600 0.235 0.000 1.018 49 K CA 0.431 56.811 56.287 0.155 0.000 0.981 49 K CB 0.507 33.111 32.500 0.174 0.000 0.933 49 K HN 0.407 nan 8.250 nan 0.000 0.477 50 E N 3.067 123.381 120.200 0.190 0.000 2.266 50 E HA 0.272 4.755 4.350 0.222 0.000 0.268 50 E C -1.519 175.200 176.600 0.199 0.000 0.879 50 E CA -1.061 55.478 56.400 0.232 0.000 0.762 50 E CB 1.715 31.502 29.700 0.146 0.000 1.199 50 E HN 0.274 nan 8.360 nan 0.000 0.422 51 L N 2.940 124.335 121.223 0.287 0.000 2.287 51 L HA 0.367 4.840 4.340 0.222 0.000 0.287 51 L C -0.846 176.122 176.870 0.163 0.000 1.022 51 L CA -0.193 54.742 54.840 0.157 0.000 0.814 51 L CB 0.938 43.158 42.059 0.269 0.000 1.217 51 L HN 0.348 nan 8.230 nan 0.000 0.420 52 K N 4.340 124.738 120.400 -0.003 0.000 2.274 52 K HA 0.500 4.953 4.320 0.222 0.000 0.262 52 K C -1.573 174.954 176.600 -0.121 0.000 0.961 52 K CA -0.459 55.854 56.287 0.043 0.000 0.833 52 K CB 0.789 33.307 32.500 0.030 0.000 1.102 52 K HN 0.365 nan 8.250 nan 0.000 0.436 53 F N 2.668 122.624 119.950 0.011 0.000 2.427 53 F HA 0.344 5.007 4.527 0.227 0.000 0.346 53 F C -0.054 175.714 175.800 -0.054 0.000 1.120 53 F CA -0.492 57.476 58.000 -0.054 0.000 1.033 53 F CB 1.742 40.672 39.000 -0.118 0.000 1.126 53 F HN 0.422 nan 8.300 nan 0.000 0.462 54 E N 4.764 125.018 120.200 0.090 0.000 2.256 54 E HA 0.585 5.068 4.350 0.222 0.000 0.268 54 E C -1.031 175.634 176.600 0.108 0.000 0.877 54 E CA -0.799 55.647 56.400 0.076 0.000 0.757 54 E CB 2.855 32.584 29.700 0.047 0.000 1.183 54 E HN 0.581 nan 8.360 nan 0.000 0.418 55 I N -0.733 119.930 120.570 0.154 0.000 2.646 55 I HA 0.772 5.075 4.170 0.222 0.000 0.299 55 I C -0.388 175.918 176.117 0.314 0.000 1.036 55 I CA -0.590 60.865 61.300 0.257 0.000 1.074 55 I CB 2.050 40.263 38.000 0.355 0.000 1.258 55 I HN 0.529 nan 8.210 nan 0.000 0.430 56 S N 3.952 119.888 115.700 0.393 0.000 2.638 56 S HA 0.860 5.463 4.470 0.222 0.000 0.274 56 S C -0.914 173.940 174.600 0.424 0.000 1.157 56 S CA -1.064 57.408 58.200 0.453 0.000 0.826 56 S CB 2.290 65.638 63.200 0.246 0.000 1.139 56 S HN 1.118 nan 8.310 nan 0.000 0.474 57 R N -1.016 119.694 120.500 0.350 0.000 2.634 57 R HA 0.553 5.026 4.340 0.222 0.000 0.263 57 R C 0.068 176.449 176.300 0.134 0.000 1.060 57 R CA -0.267 55.908 56.100 0.125 0.000 0.898 57 R CB 0.804 31.023 30.300 -0.136 0.000 1.253 57 R HN 0.765 nan 8.270 nan 0.000 0.461 58 S N 0.199 115.960 115.700 0.102 0.000 2.481 58 S HA -0.096 4.507 4.470 0.222 0.000 0.231 58 S C 0.467 175.127 174.600 0.101 0.000 0.996 58 S CA 1.360 59.653 58.200 0.155 0.000 0.942 58 S CB -0.259 63.012 63.200 0.118 0.000 0.768 58 S HN 0.716 nan 8.310 nan 0.000 0.520 59 D N 1.702 122.099 120.400 -0.005 0.000 2.218 59 D HA 0.064 4.837 4.640 0.222 0.000 0.204 59 D C 0.244 176.468 176.300 -0.127 0.000 0.976 59 D CA 1.333 55.283 54.000 -0.083 0.000 0.853 59 D CB -0.041 40.684 40.800 -0.125 0.000 0.939 59 D HN 0.498 nan 8.370 nan 0.000 0.481 60 D N -1.305 119.073 120.400 -0.036 0.000 2.470 60 D HA 0.046 4.819 4.640 0.222 0.000 0.233 60 D C -0.133 176.284 176.300 0.195 0.000 1.372 60 D CA -0.613 53.374 54.000 -0.020 0.000 0.994 60 D CB 0.348 41.203 40.800 0.092 0.000 1.377 60 D HN -0.270 nan 8.370 nan 0.000 0.586 61 F N 1.752 121.753 119.950 0.086 0.000 2.269 61 F HA 0.009 4.669 4.527 0.222 0.000 0.301 61 F C 1.865 177.701 175.800 0.061 0.000 1.082 61 F CA 0.796 58.837 58.000 0.068 0.000 1.360 61 F CB -0.538 38.484 39.000 0.035 0.000 1.041 61 F HN 0.502 nan 8.300 nan 0.000 0.512 62 E N -1.110 119.226 120.200 0.227 0.000 2.502 62 E HA -0.087 4.396 4.350 0.222 0.000 0.194 62 E C 0.221 176.861 176.600 0.067 0.000 1.062 62 E CA -0.100 56.361 56.400 0.102 0.000 0.867 62 E CB -0.255 29.490 29.700 0.074 0.000 0.888 62 E HN 0.219 nan 8.360 nan 0.000 0.510 63 F N 1.932 121.926 119.950 0.073 0.000 2.619 63 F HA 0.228 4.886 4.527 0.218 0.000 0.350 63 F C -0.598 175.236 175.800 0.056 0.000 1.259 63 F CA -0.031 58.063 58.000 0.157 0.000 1.204 63 F CB 0.019 39.167 39.000 0.246 0.000 1.556 63 F HN -0.157 nan 8.300 nan 0.000 0.650 64 L N 5.754 126.695 121.223 -0.470 0.000 2.504 64 L HA 0.421 4.894 4.340 0.222 0.000 0.265 64 L C -1.366 175.069 176.870 -0.726 0.000 0.975 64 L CA -0.304 54.321 54.840 -0.358 0.000 0.864 64 L CB 1.153 43.083 42.059 -0.215 0.000 1.212 64 L HN 0.222 nan 8.230 nan 0.000 0.416 65 F N 1.104 120.936 119.950 -0.197 0.000 2.565 65 F HA 0.727 5.391 4.527 0.228 0.000 0.313 65 F C 0.190 175.893 175.800 -0.161 0.000 1.091 65 F CA -0.565 57.311 58.000 -0.207 0.000 0.915 65 F CB 2.536 41.394 39.000 -0.237 0.000 1.208 65 F HN 0.333 nan 8.300 nan 0.000 0.453 66 S N 1.006 116.644 115.700 -0.102 0.000 2.607 66 S HA 0.854 5.457 4.470 0.222 0.000 0.273 66 S C -1.546 172.914 174.600 -0.233 0.000 1.148 66 S CA -0.708 57.425 58.200 -0.111 0.000 0.833 66 S CB 2.639 65.782 63.200 -0.095 0.000 1.130 66 S HN 0.622 nan 8.310 nan 0.000 0.470 67 E N 0.307 120.521 120.200 0.025 0.000 2.366 67 E HA 0.604 5.087 4.350 0.222 0.000 0.278 67 E C -1.343 175.401 176.600 0.239 0.000 0.923 67 E CA -0.395 56.097 56.400 0.154 0.000 0.761 67 E CB 2.163 31.971 29.700 0.180 0.000 1.231 67 E HN 0.935 nan 8.360 nan 0.000 0.443 68 T N 1.670 116.373 114.554 0.249 0.000 2.792 68 T HA 0.669 5.152 4.350 0.222 0.000 0.280 68 T C -0.400 174.435 174.700 0.226 0.000 0.990 68 T CA -0.801 61.440 62.100 0.235 0.000 0.960 68 T CB 0.328 69.303 68.868 0.179 0.000 0.939 68 T HN 0.357 nan 8.240 nan 0.000 0.439 69 L N 4.419 125.811 121.223 0.281 0.000 2.296 69 L HA 0.512 4.985 4.340 0.222 0.000 0.286 69 L C 0.274 177.260 176.870 0.193 0.000 1.023 69 L CA -1.071 53.911 54.840 0.237 0.000 0.812 69 L CB 1.259 43.533 42.059 0.358 0.000 1.223 69 L HN 0.811 nan 8.230 nan 0.000 0.421 70 N N 1.515 120.210 118.700 -0.009 0.000 2.604 70 N HA 0.102 4.975 4.740 0.222 0.000 0.297 70 N C 0.429 175.505 175.510 -0.723 0.000 1.266 70 N CA -0.747 52.184 53.050 -0.198 0.000 0.961 70 N CB 0.271 38.706 38.487 -0.087 0.000 1.166 70 N HN 0.445 nan 8.380 nan 0.000 0.601 71 N N -0.516 117.645 118.700 -0.899 0.000 2.094 71 N HA -0.209 4.664 4.740 0.222 0.000 0.191 71 N C 0.821 176.082 175.510 -0.416 0.000 1.023 71 N CA 1.673 54.152 53.050 -0.953 0.000 0.857 71 N CB 0.011 38.243 38.487 -0.426 0.000 1.013 71 N HN 0.600 nan 8.380 nan 0.000 0.426 72 E N 0.347 120.394 120.200 -0.254 0.000 2.047 72 E HA -0.074 4.410 4.350 0.222 0.000 0.191 72 E C 1.875 178.394 176.600 -0.135 0.000 0.987 72 E CA 1.008 57.320 56.400 -0.147 0.000 0.799 72 E CB -0.100 29.540 29.700 -0.100 0.000 0.752 72 E HN 0.320 nan 8.360 nan 0.000 0.449 73 K N -0.403 119.919 120.400 -0.130 0.000 2.063 73 K HA -0.203 4.250 4.320 0.222 0.000 0.208 73 K C 2.178 178.710 176.600 -0.112 0.000 1.048 73 K CA 1.386 57.618 56.287 -0.091 0.000 0.928 73 K CB -0.297 32.180 32.500 -0.039 0.000 0.713 73 K HN 0.160 nan 8.250 nan 0.000 0.442 74 Y N 1.956 122.091 120.300 -0.275 0.000 2.181 74 Y HA -0.266 4.418 4.550 0.222 0.000 0.288 74 Y C 2.247 178.016 175.900 -0.219 0.000 1.146 74 Y CA 1.486 59.424 58.100 -0.270 0.000 1.164 74 Y CB -0.043 38.240 38.460 -0.294 0.000 0.982 74 Y HN 0.085 nan 8.280 nan 0.000 0.515 75 Q N 0.425 120.105 119.800 -0.200 0.000 2.135 75 Q HA -0.198 4.275 4.340 0.222 0.000 0.204 75 Q C 2.447 178.294 176.000 -0.254 0.000 0.981 75 Q CA 2.005 57.681 55.803 -0.212 0.000 0.856 75 Q CB -0.558 28.120 28.738 -0.100 0.000 0.902 75 Q HN 0.634 nan 8.270 nan 0.000 0.425 76 I N 0.101 120.543 120.570 -0.214 0.000 2.179 76 I HA -0.275 4.028 4.170 0.222 0.000 0.242 76 I C 2.276 178.258 176.117 -0.226 0.000 1.088 76 I CA 0.651 61.842 61.300 -0.183 0.000 1.357 76 I CB -0.305 37.616 38.000 -0.131 0.000 1.051 76 I HN 0.153 nan 8.210 nan 0.000 0.409 77 L N 1.238 122.284 121.223 -0.294 0.000 2.017 77 L HA -0.169 4.304 4.340 0.222 0.000 0.208 77 L C 2.575 179.254 176.870 -0.318 0.000 1.073 77 L CA 2.159 56.837 54.840 -0.270 0.000 0.745 77 L CB -0.642 41.170 42.059 -0.413 0.000 0.894 77 L HN 0.186 nan 8.230 nan 0.000 0.432 78 A N -0.681 121.774 122.820 -0.608 0.000 1.930 78 A HA -0.223 4.230 4.320 0.222 0.000 0.217 78 A C 2.519 179.967 177.584 -0.227 0.000 1.175 78 A CA 1.701 53.450 52.037 -0.480 0.000 0.627 78 A CB -0.608 18.048 19.000 -0.574 0.000 0.815 78 A HN 0.503 nan 8.150 nan 0.000 0.443 79 R N -0.374 119.993 120.500 -0.221 0.000 2.066 79 R HA -0.137 4.336 4.340 0.222 0.000 0.232 79 R C 1.220 177.419 176.300 -0.169 0.000 1.131 79 R CA 1.708 57.715 56.100 -0.156 0.000 0.955 79 R CB -0.280 29.935 30.300 -0.143 0.000 0.851 79 R HN 0.382 nan 8.270 nan 0.000 0.432 80 D N -0.661 119.599 120.400 -0.234 0.000 2.219 80 D HA -0.107 4.667 4.640 0.222 0.000 0.205 80 D C 0.621 176.624 176.300 -0.495 0.000 0.970 80 D CA 1.316 55.090 54.000 -0.377 0.000 0.851 80 D CB 0.042 40.548 40.800 -0.490 0.000 0.943 80 D HN 0.500 nan 8.370 nan 0.000 0.488 81 H N -0.610 118.406 119.070 -0.090 0.000 2.785 81 H HA 0.146 4.829 4.556 0.211 0.000 0.268 81 H C -0.488 174.819 175.328 -0.034 0.000 1.153 81 H CA -0.331 55.689 56.048 -0.046 0.000 1.111 81 H CB 0.605 30.366 29.762 -0.001 0.000 1.633 81 H HN -0.212 nan 8.280 nan 0.000 0.576 82 D N 1.154 121.563 120.400 0.014 0.000 2.708 82 D HA -0.174 4.600 4.640 0.222 0.000 0.236 82 D C -0.436 175.889 176.300 0.041 0.000 1.146 82 D CA 0.500 54.508 54.000 0.013 0.000 0.662 82 D CB -1.176 39.636 40.800 0.020 0.000 1.059 82 D HN 0.464 nan 8.370 nan 0.000 0.428 83 L N 0.067 121.306 121.223 0.026 0.000 2.439 83 L HA 0.210 4.683 4.340 0.222 0.000 0.269 83 L C 2.064 178.976 176.870 0.071 0.000 1.179 83 L CA 0.491 55.369 54.840 0.064 0.000 0.828 83 L CB 0.704 42.767 42.059 0.007 0.000 1.106 83 L HN 0.097 nan 8.230 nan 0.000 0.467 84 T N -1.936 112.685 114.554 0.112 0.000 3.044 84 T HA 0.218 4.701 4.350 0.222 0.000 0.260 84 T C 0.174 174.945 174.700 0.120 0.000 1.019 84 T CA -0.224 61.931 62.100 0.093 0.000 0.921 84 T CB 0.013 68.923 68.868 0.071 0.000 1.053 84 T HN 0.367 nan 8.240 nan 0.000 0.533 85 V N 0.301 120.326 119.914 0.184 0.000 2.994 85 V HA 0.785 5.038 4.120 0.222 0.000 0.318 85 V C -0.589 175.657 176.094 0.255 0.000 1.085 85 V CA -1.414 61.002 62.300 0.194 0.000 0.998 85 V CB 1.492 33.438 31.823 0.206 0.000 1.063 85 V HN 0.338 nan 8.190 nan 0.000 0.447 86 D N 0.826 121.333 120.400 0.178 0.000 2.423 86 D HA 0.208 4.981 4.640 0.222 0.000 0.255 86 D C 0.717 177.029 176.300 0.021 0.000 1.174 86 D CA -0.618 53.490 54.000 0.179 0.000 1.008 86 D CB 0.454 41.327 40.800 0.121 0.000 1.101 86 D HN 0.418 nan 8.370 nan 0.000 0.516 87 F N 0.121 119.899 119.950 -0.287 0.000 2.120 87 F HA -0.220 4.438 4.527 0.219 0.000 0.300 87 F C 1.718 177.338 175.800 -0.300 0.000 1.095 87 F CA 2.015 59.612 58.000 -0.672 0.000 1.249 87 F CB -0.333 38.452 39.000 -0.359 0.000 0.995 87 F HN 0.527 nan 8.300 nan 0.000 0.480 88 D N -0.126 120.133 120.400 -0.234 0.000 2.144 88 D HA -0.151 4.622 4.640 0.222 0.000 0.200 88 D C 2.065 178.254 176.300 -0.184 0.000 0.978 88 D CA 1.271 55.112 54.000 -0.265 0.000 0.833 88 D CB 0.012 40.752 40.800 -0.100 0.000 0.961 88 D HN 0.395 nan 8.370 nan 0.000 0.470 89 A N -0.038 122.733 122.820 -0.082 0.000 2.021 89 A HA -0.030 4.423 4.320 0.222 0.000 0.216 89 A C 1.887 179.480 177.584 0.014 0.000 1.163 89 A CA 0.167 52.194 52.037 -0.017 0.000 0.676 89 A CB -0.802 18.220 19.000 0.037 0.000 0.818 89 A HN 0.319 nan 8.150 nan 0.000 0.453 90 F N 2.341 122.190 119.950 -0.168 0.000 2.043 90 F HA -0.186 4.470 4.527 0.215 0.000 0.297 90 F C -0.446 175.324 175.800 -0.049 0.000 1.118 90 F CA 2.622 60.561 58.000 -0.101 0.000 1.202 90 F CB -1.019 37.832 39.000 -0.248 0.000 0.965 90 F HN 0.201 nan 8.300 nan 0.000 0.482 91 P HA -0.182 nan 4.420 nan 0.000 0.217 91 P C 1.087 178.261 177.300 -0.210 0.000 1.150 91 P CA 2.077 64.989 63.100 -0.314 0.000 0.832 91 P CB -0.240 31.316 31.700 -0.241 0.000 0.787 92 K N 0.189 120.511 120.400 -0.130 0.000 2.057 92 K HA -0.069 4.384 4.320 0.222 0.000 0.207 92 K C 2.203 178.789 176.600 -0.024 0.000 1.049 92 K CA 1.817 58.063 56.287 -0.068 0.000 0.931 92 K CB -0.967 31.509 32.500 -0.040 0.000 0.714 92 K HN 0.137 nan 8.250 nan 0.000 0.440 93 V N 0.874 120.793 119.914 0.009 0.000 2.307 93 V HA -0.208 4.045 4.120 0.222 0.000 0.245 93 V C 2.363 178.502 176.094 0.076 0.000 1.045 93 V CA 1.429 63.806 62.300 0.128 0.000 1.024 93 V CB -1.048 30.850 31.823 0.124 0.000 0.651 93 V HN 0.322 nan 8.190 nan 0.000 0.449 94 I N -0.138 120.389 120.570 -0.070 0.000 2.226 94 I HA -0.152 4.151 4.170 0.222 0.000 0.245 94 I C 2.356 178.411 176.117 -0.104 0.000 1.100 94 I CA 1.949 63.198 61.300 -0.085 0.000 1.374 94 I CB -0.757 37.121 38.000 -0.203 0.000 1.057 94 I HN 0.203 nan 8.210 nan 0.000 0.413 95 I N 0.249 120.732 120.570 -0.146 0.000 2.202 95 I HA -0.232 4.071 4.170 0.222 0.000 0.242 95 I C 2.679 178.765 176.117 -0.052 0.000 1.091 95 I CA 1.594 62.816 61.300 -0.130 0.000 1.368 95 I CB -0.406 37.561 38.000 -0.055 0.000 1.058 95 I HN 0.356 nan 8.210 nan 0.000 0.410 96 Q N -0.844 118.906 119.800 -0.084 0.000 2.331 96 Q HA -0.067 4.406 4.340 0.222 0.000 0.203 96 Q C 1.467 177.245 176.000 -0.371 0.000 0.944 96 Q CA 0.811 56.482 55.803 -0.220 0.000 0.892 96 Q CB 0.331 28.889 28.738 -0.300 0.000 0.983 96 Q HN 0.600 nan 8.270 nan 0.000 0.482 97 H N -1.945 117.127 119.070 0.003 0.000 3.241 97 H HA 0.217 4.905 4.556 0.221 0.000 0.260 97 H C 1.287 176.622 175.328 0.012 0.000 1.084 97 H CA 0.276 56.331 56.048 0.012 0.000 1.203 97 H CB 1.142 30.914 29.762 0.017 0.000 1.524 97 H HN 0.126 nan 8.280 nan 0.000 0.521 98 L N -0.128 121.149 121.223 0.089 0.000 2.730 98 L HA 0.183 4.656 4.340 0.222 0.000 0.236 98 L C 1.462 178.345 176.870 0.021 0.000 1.061 98 L CA 0.380 55.252 54.840 0.055 0.000 0.898 98 L CB 0.528 42.617 42.059 0.051 0.000 1.270 98 L HN 0.019 nan 8.230 nan 0.000 0.500 99 L N 0.143 121.357 121.223 -0.016 0.000 2.640 99 L HA 0.156 4.629 4.340 0.222 0.000 0.230 99 L C 0.971 177.899 176.870 0.096 0.000 1.123 99 L CA -0.461 54.374 54.840 -0.009 0.000 0.900 99 L CB 0.096 42.004 42.059 -0.252 0.000 1.146 99 L HN 0.372 nan 8.230 nan 0.000 0.484 100 C N -0.391 118.949 119.300 0.066 0.000 2.595 100 C HA 0.320 4.913 4.460 0.222 0.000 0.384 100 C C 0.575 175.603 174.990 0.063 0.000 1.289 100 C CA -1.274 57.787 59.018 0.071 0.000 2.372 100 C CB 0.165 27.910 27.740 0.008 0.000 2.593 100 C HN 0.228 nan 8.230 nan 0.000 0.639 101 K N 2.565 122.999 120.400 0.056 0.000 2.276 101 K HA 0.261 4.714 4.320 0.222 0.000 0.285 101 K C -0.268 176.349 176.600 0.028 0.000 1.062 101 K CA -0.019 56.294 56.287 0.043 0.000 0.918 101 K CB 0.500 33.023 32.500 0.038 0.000 1.055 101 K HN 0.602 nan 8.250 nan 0.000 0.477 102 N N 1.744 120.461 118.700 0.028 0.000 2.503 102 N HA 0.171 5.044 4.740 0.222 0.000 0.267 102 N C -0.428 175.093 175.510 0.018 0.000 1.214 102 N CA -0.321 52.743 53.050 0.023 0.000 0.959 102 N CB 0.443 38.946 38.487 0.027 0.000 1.142 102 N HN 0.325 nan 8.380 nan 0.000 0.455 103 I N 1.150 121.729 120.570 0.016 0.000 2.371 103 I HA 0.093 4.396 4.170 0.222 0.000 0.290 103 I C -0.298 175.827 176.117 0.012 0.000 1.028 103 I CA -0.372 60.935 61.300 0.012 0.000 1.345 103 I CB 0.918 38.924 38.000 0.010 0.000 1.407 103 I HN 0.156 nan 8.210 nan 0.000 0.501 104 V N 7.728 127.649 119.914 0.011 0.000 2.427 104 V HA 0.324 4.577 4.120 0.222 0.000 0.268 104 V C 0.303 176.402 176.094 0.008 0.000 1.046 104 V CA -0.292 62.014 62.300 0.010 0.000 0.970 104 V CB 0.452 32.280 31.823 0.009 0.000 1.001 104 V HN 0.695 nan 8.190 nan 0.000 0.476 129 K N 1.048 121.461 120.400 0.020 0.000 2.149 129 K HA 0.452 4.905 4.320 0.222 0.000 0.245 129 K C -2.222 174.390 176.600 0.021 0.000 1.024 129 K CA -1.538 54.759 56.287 0.017 0.000 0.899 129 K CB 0.183 32.689 32.500 0.009 0.000 1.038 129 K HN -0.081 nan 8.250 nan 0.000 0.496 130 P HA -0.120 nan 4.420 nan 0.000 0.267 130 P C -0.635 176.678 177.300 0.021 0.000 1.175 130 P CA 0.557 63.669 63.100 0.020 0.000 0.763 130 P CB 0.133 31.841 31.700 0.013 0.000 0.795 131 T N 2.666 117.235 114.554 0.026 0.000 2.913 131 T HA 0.223 4.707 4.350 0.222 0.000 0.297 131 T C 0.181 174.892 174.700 0.019 0.000 1.029 131 T CA -0.130 61.985 62.100 0.025 0.000 1.104 131 T CB 0.365 69.246 68.868 0.020 0.000 0.964 131 T HN 0.359 nan 8.240 nan 0.000 0.532 132 E N 1.260 121.478 120.200 0.030 0.000 2.293 132 E HA 0.528 5.011 4.350 0.222 0.000 0.270 132 E C -0.849 175.765 176.600 0.023 0.000 0.879 132 E CA -0.653 55.750 56.400 0.005 0.000 0.756 132 E CB 2.191 31.855 29.700 -0.060 0.000 1.208 132 E HN 0.459 nan 8.360 nan 0.000 0.428 133 I N 2.222 122.774 120.570 -0.030 0.000 2.406 133 I HA 0.319 4.622 4.170 0.222 0.000 0.290 133 I C -0.583 175.485 176.117 -0.082 0.000 0.999 133 I CA -0.822 60.413 61.300 -0.108 0.000 1.124 133 I CB 1.523 39.457 38.000 -0.111 0.000 1.289 133 I HN 0.334 nan 8.210 nan 0.000 0.441 134 N N 6.644 125.297 118.700 -0.079 0.000 2.372 134 N HA 0.600 5.474 4.740 0.222 0.000 0.291 134 N C -1.276 174.196 175.510 -0.063 0.000 1.024 134 N CA -0.342 52.689 53.050 -0.033 0.000 0.873 134 N CB 1.545 40.108 38.487 0.126 0.000 1.206 134 N HN 0.441 nan 8.380 nan 0.000 0.486 135 I N 3.966 124.547 120.570 0.019 0.000 2.418 135 I HA 0.407 4.710 4.170 0.222 0.000 0.287 135 I C -0.505 175.668 176.117 0.093 0.000 1.008 135 I CA -0.604 60.749 61.300 0.088 0.000 1.104 135 I CB 1.391 39.526 38.000 0.224 0.000 1.264 135 I HN 0.358 nan 8.210 nan 0.000 0.438 136 I N 7.100 127.712 120.570 0.070 0.000 2.355 136 I HA 0.375 4.679 4.170 0.222 0.000 0.288 136 I C -0.326 175.862 176.117 0.118 0.000 0.999 136 I CA -0.514 60.848 61.300 0.103 0.000 1.163 136 I CB 1.320 39.350 38.000 0.050 0.000 1.316 136 I HN 0.321 nan 8.210 nan 0.000 0.454 137 L N 4.796 126.127 121.223 0.180 0.000 2.375 137 L HA 0.304 4.777 4.340 0.222 0.000 0.271 137 L C 0.470 177.447 176.870 0.179 0.000 1.107 137 L CA -0.456 54.461 54.840 0.127 0.000 0.806 137 L CB 0.744 42.908 42.059 0.175 0.000 1.146 137 L HN 0.532 nan 8.230 nan 0.000 0.447 138 D N 0.993 121.489 120.400 0.160 0.000 2.378 138 D HA 0.040 4.813 4.640 0.222 0.000 0.238 138 D C 0.715 177.086 176.300 0.118 0.000 1.180 138 D CA 0.439 54.544 54.000 0.176 0.000 0.895 138 D CB 1.602 42.546 40.800 0.240 0.000 1.192 138 D HN 0.625 nan 8.370 nan 0.000 0.438 139 A N 2.990 125.850 122.820 0.067 0.000 1.933 139 A HA -0.167 4.287 4.320 0.222 0.000 0.218 139 A C 1.634 179.253 177.584 0.057 0.000 1.175 139 A CA 1.373 53.422 52.037 0.020 0.000 0.628 139 A CB -0.270 18.720 19.000 -0.017 0.000 0.814 139 A HN 0.710 nan 8.150 nan 0.000 0.444 140 E N -0.865 119.384 120.200 0.082 0.000 2.479 140 E HA 0.096 4.580 4.350 0.222 0.000 0.193 140 E C -0.416 176.244 176.600 0.100 0.000 1.049 140 E CA -0.012 56.434 56.400 0.077 0.000 0.870 140 E CB 0.049 29.789 29.700 0.066 0.000 0.944 140 E HN 0.542 nan 8.360 nan 0.000 0.492 141 K N -0.019 120.472 120.400 0.151 0.000 3.117 141 K HA -0.245 4.208 4.320 0.222 0.000 0.269 141 K C 0.050 176.776 176.600 0.211 0.000 1.098 141 K CA 0.630 57.063 56.287 0.244 0.000 0.785 141 K CB -1.808 30.841 32.500 0.249 0.000 1.242 141 K HN 0.240 nan 8.250 nan 0.000 0.491 142 N N -0.600 118.157 118.700 0.096 0.000 2.395 142 N HA 0.114 4.988 4.740 0.222 0.000 0.175 142 N C -0.216 175.076 175.510 -0.364 0.000 1.029 142 N CA 0.531 53.468 53.050 -0.188 0.000 0.897 142 N CB 0.262 38.559 38.487 -0.315 0.000 0.991 142 N HN 0.076 nan 8.380 nan 0.000 0.441 143 F N -0.040 120.086 119.950 0.292 0.000 2.599 143 F HA 0.539 5.199 4.527 0.222 0.000 0.311 143 F C -0.418 175.327 175.800 -0.092 0.000 1.076 143 F CA -1.563 56.552 58.000 0.192 0.000 0.937 143 F CB 1.380 40.460 39.000 0.132 0.000 1.282 143 F HN -0.074 nan 8.300 nan 0.000 0.460 144 C N -0.303 118.939 119.300 -0.097 0.000 2.888 144 C HA 0.830 5.423 4.460 0.222 0.000 0.308 144 C C -0.528 174.443 174.990 -0.033 0.000 1.213 144 C CA -0.900 57.970 59.018 -0.247 0.000 1.461 144 C CB 1.026 28.300 27.740 -0.776 0.000 1.934 144 C HN 0.890 nan 8.230 nan 0.000 0.474 145 S N 1.951 117.667 115.700 0.027 0.000 2.452 145 S HA 0.581 5.184 4.470 0.222 0.000 0.284 145 S C -0.840 173.822 174.600 0.104 0.000 1.171 145 S CA -0.300 57.944 58.200 0.073 0.000 1.064 145 S CB 0.072 63.301 63.200 0.049 0.000 0.967 145 S HN 0.885 nan 8.310 nan 0.000 0.484 146 F N 5.135 125.086 119.950 0.001 0.000 2.371 146 F HA 0.473 5.144 4.527 0.240 0.000 0.363 146 F C -0.001 175.772 175.800 -0.045 0.000 1.122 146 F CA -0.413 57.595 58.000 0.012 0.000 1.129 146 F CB 0.612 39.638 39.000 0.045 0.000 1.173 146 F HN 0.586 nan 8.300 nan 0.000 0.489 147 E N 6.272 126.126 120.200 -0.576 0.000 2.199 147 E HA 0.413 4.897 4.350 0.222 0.000 0.269 147 E C -1.654 174.477 176.600 -0.780 0.000 0.899 147 E CA -1.207 54.842 56.400 -0.585 0.000 0.772 147 E CB 2.797 32.324 29.700 -0.287 0.000 1.155 147 E HN 0.472 nan 8.360 nan 0.000 0.408 148 L N 3.164 123.787 121.223 -1.000 0.000 2.329 148 L HA 0.548 5.021 4.340 0.222 0.000 0.279 148 L C -1.605 174.843 176.870 -0.703 0.000 1.014 148 L CA -0.360 54.016 54.840 -0.772 0.000 0.814 148 L CB 0.686 42.169 42.059 -0.961 0.000 1.257 148 L HN 0.447 nan 8.230 nan 0.000 0.424 149 F N 1.920 121.696 119.950 -0.291 0.000 2.563 149 F HA 0.583 5.082 4.527 -0.046 0.000 0.316 149 F C 0.102 175.828 175.800 -0.123 0.000 1.076 149 F CA -0.564 57.325 58.000 -0.186 0.000 0.921 149 F CB 2.377 41.284 39.000 -0.155 0.000 1.209 149 F HN 0.339 nan 8.300 nan 0.000 0.462 150 S N 3.142 118.900 115.700 0.096 0.000 2.745 150 S HA 0.287 4.890 4.470 0.222 0.000 0.283 150 S C -0.651 173.991 174.600 0.070 0.000 1.170 150 S CA -0.756 57.483 58.200 0.064 0.000 1.119 150 S CB 0.251 63.470 63.200 0.031 0.000 1.035 150 S HN 0.639 nan 8.310 nan 0.000 0.483 151 K N 2.637 123.073 120.400 0.061 0.000 2.485 151 K HA 0.155 4.608 4.320 0.222 0.000 0.277 151 K C 0.617 177.234 176.600 0.028 0.000 0.990 151 K CA 0.379 56.689 56.287 0.040 0.000 0.994 151 K CB 0.366 32.868 32.500 0.004 0.000 0.906 151 K HN 0.714 nan 8.250 nan 0.000 0.488 152 T N 0.526 115.095 114.554 0.025 0.000 2.938 152 T HA 0.380 4.863 4.350 0.222 0.000 0.285 152 T C -2.016 172.689 174.700 0.008 0.000 1.028 152 T CA -1.790 60.320 62.100 0.017 0.000 1.005 152 T CB 1.424 70.303 68.868 0.019 0.000 1.157 152 T HN 0.346 nan 8.240 nan 0.000 0.550 153 P HA 0.130 nan 4.420 nan 0.000 0.225 153 P C 1.096 178.396 177.300 -0.001 0.000 1.148 153 P CA 0.714 63.814 63.100 0.001 0.000 0.779 153 P CB -0.220 31.481 31.700 0.002 0.000 0.780 154 I N -6.086 114.485 120.570 0.002 0.000 4.338 154 I HA 0.352 4.655 4.170 0.222 0.000 0.329 154 I C -0.023 176.095 176.117 0.001 0.000 1.378 154 I CA -0.383 60.917 61.300 -0.000 0.000 1.170 154 I CB 0.487 38.488 38.000 0.001 0.000 1.206 154 I HN -0.182 nan 8.210 nan 0.000 0.432 155 S N -0.344 115.360 115.700 0.007 0.000 2.615 155 S HA 0.448 5.051 4.470 0.222 0.000 0.269 155 S C 0.030 174.647 174.600 0.028 0.000 1.161 155 S CA -0.834 57.376 58.200 0.016 0.000 0.817 155 S CB 2.045 65.259 63.200 0.024 0.000 1.131 155 S HN 0.136 nan 8.310 nan 0.000 0.467 156 K N 0.549 120.979 120.400 0.050 0.000 2.148 156 K HA 0.209 4.662 4.320 0.222 0.000 0.204 156 K C 1.175 177.907 176.600 0.220 0.000 1.050 156 K CA 0.828 57.168 56.287 0.088 0.000 0.942 156 K CB -0.678 31.888 32.500 0.111 0.000 0.724 156 K HN 1.320 nan 8.250 nan 0.000 0.446 157 G N 2.849 111.749 108.800 0.166 0.000 2.272 157 G HA2 -0.320 3.773 3.960 0.222 0.000 0.280 157 G HA3 -0.320 3.773 3.960 0.222 0.000 0.280 157 G C -0.300 174.641 174.900 0.069 0.000 1.067 157 G CA 0.268 45.436 45.100 0.113 0.000 0.902 157 G HN 0.317 nan 8.290 nan 0.000 0.500 158 K N -0.253 120.133 120.400 -0.023 0.000 2.472 158 K HA 0.378 4.832 4.320 0.222 0.000 0.280 158 K C 1.558 177.943 176.600 -0.358 0.000 1.028 158 K CA -0.189 55.747 56.287 -0.584 0.000 1.045 158 K CB 0.077 32.255 32.500 -0.538 0.000 0.902 158 K HN 0.296 nan 8.250 nan 0.000 0.478 159 I N 4.357 124.647 120.570 -0.468 0.000 2.512 159 I HA 0.083 4.387 4.170 0.222 0.000 0.247 159 I C 0.450 176.452 176.117 -0.190 0.000 1.094 159 I CA 0.243 61.407 61.300 -0.226 0.000 1.427 159 I CB 0.030 37.936 38.000 -0.157 0.000 1.149 159 I HN 0.586 nan 8.210 nan 0.000 0.438 160 F N -0.235 119.453 119.950 -0.437 0.000 2.741 160 F HA 0.649 5.320 4.527 0.240 0.000 0.313 160 F C -0.924 174.513 175.800 -0.605 0.000 1.153 160 F CA -1.075 56.435 58.000 -0.815 0.000 0.931 160 F CB 1.225 39.854 39.000 -0.618 0.000 1.335 160 F HN -0.171 nan 8.300 nan 0.000 0.460 161 S N 1.255 116.772 115.700 -0.305 0.000 2.538 161 S HA 0.832 5.436 4.470 0.222 0.000 0.288 161 S C -1.336 173.374 174.600 0.183 0.000 1.108 161 S CA -0.653 57.543 58.200 -0.008 0.000 0.971 161 S CB 1.614 64.803 63.200 -0.019 0.000 1.041 161 S HN 0.769 nan 8.310 nan 0.000 0.483 162 I N 2.049 122.764 120.570 0.241 0.000 2.406 162 I HA 0.415 4.718 4.170 0.222 0.000 0.290 162 I C 0.006 176.207 176.117 0.141 0.000 0.999 162 I CA -0.731 60.658 61.300 0.149 0.000 1.124 162 I CB 1.985 40.005 38.000 0.034 0.000 1.289 162 I HN 0.658 nan 8.210 nan 0.000 0.441 163 K N 7.435 127.900 120.400 0.109 0.000 2.338 163 K HA 0.419 4.873 4.320 0.222 0.000 0.290 163 K C -1.010 175.705 176.600 0.191 0.000 1.069 163 K CA -0.275 56.085 56.287 0.122 0.000 0.941 163 K CB 0.438 32.971 32.500 0.055 0.000 1.023 163 K HN 0.541 nan 8.250 nan 0.000 0.477 164 L N 5.326 126.673 121.223 0.206 0.000 2.343 164 L HA 0.398 4.871 4.340 0.222 0.000 0.275 164 L C 0.441 177.559 176.870 0.413 0.000 1.056 164 L CA -1.117 53.855 54.840 0.220 0.000 0.804 164 L CB 1.125 43.270 42.059 0.143 0.000 1.203 164 L HN 0.689 nan 8.230 nan 0.000 0.440 165 H N 0.884 120.189 119.070 0.392 0.000 2.573 165 H HA 0.633 5.321 4.556 0.222 0.000 0.351 165 H C -0.583 174.845 175.328 0.166 0.000 1.163 165 H CA -1.175 55.066 56.048 0.321 0.000 1.205 165 H CB 1.504 31.415 29.762 0.248 0.000 1.605 165 H HN 0.689 nan 8.280 nan 0.000 0.525 166 A N 2.703 125.533 122.820 0.018 0.000 2.520 166 A HA 0.316 4.770 4.320 0.222 0.000 0.245 166 A C 0.444 177.897 177.584 -0.218 0.000 1.072 166 A CA -0.342 51.451 52.037 -0.408 0.000 0.761 166 A CB -0.220 18.543 19.000 -0.395 0.000 1.004 166 A HN 0.497 nan 8.150 nan 0.000 0.499 167 V N 0.000 119.726 119.914 -0.313 0.000 2.409 167 V HA 0.000 4.253 4.120 0.222 0.000 0.244 167 V CA 0.000 62.210 62.300 -0.151 0.000 1.235 167 V CB 0.000 31.734 31.823 -0.149 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556