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 1i01_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNFEGKIALV TGASRGIGRA IAETLAARGA KVIGTATSEN GAQAISDYLG DATA SEQUENCE ANGKGLMLNV TDPASIESVL EKIRAEFGEV DILVNNXXXX XDNLLMRMKD DATA SEQUENCE EEWNDIIETN LSSVFRLSKA VMRAMMKKRH GRIITIGSVV XXXXXXXXAN DATA SEQUENCE YAAAKAGLIG FSKSLAREVA SRGITVNVVA PGFIETXXXX ALSDDQRAGI DATA SEQUENCE LAQVPAGRLG GAQEIANAVA FLASDEAAYI TGETLHVNGG M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 N N -0.441 118.174 118.700 -0.141 0.000 2.461 2 N HA 0.120 4.860 4.740 0.000 0.000 0.188 2 N C 0.908 176.198 175.510 -0.367 0.000 1.134 2 N CA 0.527 53.416 53.050 -0.269 0.000 0.878 2 N CB -0.314 37.950 38.487 -0.372 0.000 0.972 2 N HN 0.320 nan 8.380 nan 0.000 0.456 3 F N 0.484 120.437 119.950 0.005 0.000 2.695 3 F HA 0.208 4.735 4.527 0.000 0.000 0.303 3 F C 0.840 176.636 175.800 -0.007 0.000 1.091 3 F CA -0.735 57.265 58.000 -0.000 0.000 1.300 3 F CB 0.206 39.208 39.000 0.003 0.000 1.071 3 F HN -0.022 nan 8.300 nan 0.000 0.578 4 E N 0.872 121.147 120.200 0.125 0.000 2.966 4 E HA 0.030 4.380 4.350 0.000 0.000 0.254 4 E C 1.265 177.901 176.600 0.060 0.000 0.923 4 E CA 1.073 57.519 56.400 0.077 0.000 0.960 4 E CB 0.007 29.729 29.700 0.036 0.000 0.901 4 E HN 0.574 nan 8.360 nan 0.000 0.525 5 G N 3.772 112.608 108.800 0.060 0.000 2.175 5 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 5 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 5 G C -0.030 174.898 174.900 0.047 0.000 0.982 5 G CA 0.191 45.318 45.100 0.044 0.000 0.641 5 G HN 0.449 nan 8.290 nan 0.000 0.527 6 K N 0.221 120.664 120.400 0.071 0.000 2.123 6 K HA 0.713 5.033 4.320 0.000 0.000 0.259 6 K C 0.087 176.698 176.600 0.019 0.000 0.960 6 K CA -0.631 55.696 56.287 0.068 0.000 0.872 6 K CB 1.781 34.369 32.500 0.147 0.000 1.079 6 K HN 0.280 nan 8.250 nan 0.000 0.440 7 I N 1.624 122.192 120.570 -0.003 0.000 2.378 7 I HA 0.321 4.491 4.170 0.000 0.000 0.291 7 I C -0.307 175.757 176.117 -0.088 0.000 0.992 7 I CA -0.802 60.460 61.300 -0.064 0.000 1.154 7 I CB 1.872 39.852 38.000 -0.034 0.000 1.315 7 I HN 0.507 nan 8.210 nan 0.000 0.448 8 A N 6.774 129.505 122.820 -0.148 0.000 2.331 8 A HA 0.752 5.073 4.320 0.000 0.000 0.320 8 A C -1.214 176.284 177.584 -0.144 0.000 1.138 8 A CA -0.502 51.448 52.037 -0.146 0.000 0.790 8 A CB 1.441 20.320 19.000 -0.201 0.000 1.206 8 A HN 0.593 nan 8.150 nan 0.000 0.470 9 L N 3.699 124.859 121.223 -0.104 0.000 2.280 9 L HA 0.659 4.999 4.340 0.000 0.000 0.287 9 L C -1.100 175.727 176.870 -0.072 0.000 1.023 9 L CA -0.196 54.591 54.840 -0.088 0.000 0.819 9 L CB 1.392 43.415 42.059 -0.061 0.000 1.212 9 L HN 0.363 nan 8.230 nan 0.000 0.420 10 V N 4.097 123.969 119.914 -0.069 0.000 2.350 10 V HA 0.457 4.577 4.120 0.000 0.000 0.285 10 V C 0.420 176.496 176.094 -0.030 0.000 1.014 10 V CA -0.383 61.889 62.300 -0.047 0.000 0.831 10 V CB 1.456 33.254 31.823 -0.043 0.000 1.000 10 V HN 0.871 nan 8.190 nan 0.000 0.433 11 T N 0.935 115.475 114.554 -0.023 0.000 2.910 11 T HA 0.541 4.891 4.350 0.000 0.000 0.293 11 T C 0.987 175.685 174.700 -0.004 0.000 1.015 11 T CA 0.366 62.458 62.100 -0.014 0.000 1.094 11 T CB 1.365 70.225 68.868 -0.014 0.000 0.968 11 T HN 1.934 nan 8.240 nan 0.000 0.521 12 G N 1.146 109.947 108.800 0.002 0.000 2.314 12 G HA2 -0.001 3.959 3.960 0.000 0.000 0.292 12 G HA3 -0.001 3.959 3.960 0.000 0.000 0.292 12 G C 0.592 175.506 174.900 0.023 0.000 1.059 12 G CA -0.050 45.056 45.100 0.010 0.000 0.982 12 G HN 1.578 nan 8.290 nan 0.000 0.505 13 A N -0.423 122.421 122.820 0.041 0.000 2.370 13 A HA 0.620 4.940 4.320 0.000 0.000 0.238 13 A C 2.182 179.859 177.584 0.154 0.000 1.289 13 A CA 1.464 53.555 52.037 0.090 0.000 0.885 13 A CB -0.123 18.940 19.000 0.105 0.000 0.961 13 A HN 0.725 nan 8.150 nan 0.000 0.499 14 S N 0.534 116.295 115.700 0.101 0.000 2.359 14 S HA -0.079 4.391 4.470 0.000 0.000 0.224 14 S C 1.248 175.903 174.600 0.093 0.000 1.035 14 S CA 1.560 59.831 58.200 0.118 0.000 1.018 14 S CB -0.114 63.124 63.200 0.063 0.000 0.876 14 S HN 0.908 nan 8.310 nan 0.000 0.448 15 R N -1.814 118.705 120.500 0.032 0.000 2.829 15 R HA 0.569 4.909 4.340 0.000 0.000 0.267 15 R C 0.750 177.033 176.300 -0.028 0.000 1.051 15 R CA -0.468 55.622 56.100 -0.017 0.000 0.927 15 R CB -0.199 30.095 30.300 -0.010 0.000 1.292 15 R HN 0.229 nan 8.270 nan 0.000 0.445 16 G N 0.920 109.695 108.800 -0.043 0.000 2.634 16 G HA2 -0.372 3.589 3.960 0.000 0.000 0.309 16 G HA3 -0.372 3.589 3.960 0.000 0.000 0.309 16 G C 0.897 175.775 174.900 -0.037 0.000 1.265 16 G CA 0.689 45.767 45.100 -0.036 0.000 0.998 16 G HN 0.629 nan 8.290 nan 0.000 0.551 17 I N 1.612 122.167 120.570 -0.026 0.000 2.151 17 I HA -0.150 4.020 4.170 0.000 0.000 0.243 17 I C 3.162 179.267 176.117 -0.021 0.000 1.080 17 I CA 2.074 63.360 61.300 -0.023 0.000 1.339 17 I CB -0.891 37.097 38.000 -0.021 0.000 1.039 17 I HN 0.656 nan 8.210 nan 0.000 0.409 18 G N 0.563 109.355 108.800 -0.013 0.000 2.446 18 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 18 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 18 G C 1.782 176.688 174.900 0.011 0.000 1.168 18 G CA 0.981 46.081 45.100 0.001 0.000 0.771 18 G HN 0.323 nan 8.290 nan 0.000 0.551 19 R N 0.528 121.022 120.500 -0.011 0.000 2.092 19 R HA 0.126 4.466 4.340 0.000 0.000 0.231 19 R C 2.841 179.079 176.300 -0.103 0.000 1.119 19 R CA 1.360 57.422 56.100 -0.064 0.000 0.970 19 R CB -0.379 29.791 30.300 -0.216 0.000 0.864 19 R HN 0.274 nan 8.270 nan 0.000 0.440 20 A N 1.200 123.970 122.820 -0.082 0.000 1.902 20 A HA -0.135 4.186 4.320 0.000 0.000 0.217 20 A C 2.129 179.693 177.584 -0.033 0.000 1.181 20 A CA 1.394 53.393 52.037 -0.063 0.000 0.623 20 A CB -0.477 18.497 19.000 -0.043 0.000 0.818 20 A HN 0.365 nan 8.150 nan 0.000 0.443 21 I N -0.366 120.190 120.570 -0.023 0.000 2.179 21 I HA -0.272 3.898 4.170 0.000 0.000 0.242 21 I C 2.993 179.094 176.117 -0.028 0.000 1.088 21 I CA 1.079 62.365 61.300 -0.023 0.000 1.357 21 I CB -0.399 37.585 38.000 -0.025 0.000 1.051 21 I HN 0.360 nan 8.210 nan 0.000 0.409 22 A N 0.522 123.345 122.820 0.004 0.000 1.902 22 A HA -0.221 4.099 4.320 0.000 0.000 0.217 22 A C 2.203 179.821 177.584 0.056 0.000 1.181 22 A CA 1.708 53.768 52.037 0.038 0.000 0.623 22 A CB -0.577 18.512 19.000 0.149 0.000 0.818 22 A HN 0.460 nan 8.150 nan 0.000 0.443 23 E N -0.963 119.268 120.200 0.052 0.000 2.106 23 E HA -0.105 4.245 4.350 0.000 0.000 0.192 23 E C 2.027 178.639 176.600 0.021 0.000 0.984 23 E CA 1.443 57.868 56.400 0.042 0.000 0.806 23 E CB -0.276 29.402 29.700 -0.036 0.000 0.750 23 E HN 0.588 nan 8.360 nan 0.000 0.458 24 T N 1.644 116.201 114.554 0.006 0.000 2.737 24 T HA -0.082 4.268 4.350 0.000 0.000 0.265 24 T C 1.977 176.690 174.700 0.022 0.000 1.038 24 T CA 0.732 62.847 62.100 0.025 0.000 1.144 24 T CB -0.140 68.746 68.868 0.029 0.000 0.866 24 T HN 0.077 nan 8.240 nan 0.000 0.434 25 L N 0.723 121.904 121.223 -0.070 0.000 2.083 25 L HA -0.063 4.278 4.340 0.000 0.000 0.209 25 L C 3.025 179.841 176.870 -0.091 0.000 1.083 25 L CA 1.151 55.858 54.840 -0.222 0.000 0.752 25 L CB -0.651 41.182 42.059 -0.377 0.000 0.899 25 L HN 0.245 nan 8.230 nan 0.000 0.433 26 A N 0.059 122.857 122.820 -0.037 0.000 1.898 26 A HA -0.099 4.222 4.320 0.000 0.000 0.216 26 A C 2.494 180.107 177.584 0.048 0.000 1.181 26 A CA 1.489 53.528 52.037 0.003 0.000 0.620 26 A CB -0.606 18.405 19.000 0.019 0.000 0.819 26 A HN 0.378 nan 8.150 nan 0.000 0.442 27 A N -0.435 122.420 122.820 0.058 0.000 2.067 27 A HA -0.074 4.246 4.320 0.000 0.000 0.219 27 A C 1.944 179.588 177.584 0.100 0.000 1.158 27 A CA 1.096 53.175 52.037 0.070 0.000 0.661 27 A CB -0.300 18.735 19.000 0.060 0.000 0.801 27 A HN 0.508 nan 8.150 nan 0.000 0.452 28 R N -1.392 119.204 120.500 0.159 0.000 2.515 28 R HA 0.297 4.637 4.340 0.000 0.000 0.294 28 R C 1.013 177.470 176.300 0.262 0.000 1.021 28 R CA 0.447 56.690 56.100 0.239 0.000 1.081 28 R CB 0.042 30.595 30.300 0.422 0.000 1.263 28 R HN 0.591 nan 8.270 nan 0.000 0.557 29 G N 0.287 109.187 108.800 0.166 0.000 2.175 29 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 29 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 29 G C 0.244 175.222 174.900 0.131 0.000 0.982 29 G CA -0.011 45.172 45.100 0.138 0.000 0.641 29 G HN 0.502 nan 8.290 nan 0.000 0.527 30 A N 0.062 122.946 122.820 0.108 0.000 2.322 30 A HA 0.682 5.003 4.320 0.000 0.000 0.269 30 A C 0.473 178.029 177.584 -0.047 0.000 1.094 30 A CA -0.211 51.835 52.037 0.014 0.000 0.807 30 A CB 0.588 19.499 19.000 -0.148 0.000 1.047 30 A HN 0.122 nan 8.150 nan 0.000 0.487 31 K N 1.353 121.703 120.400 -0.083 0.000 2.285 31 K HA 0.414 4.734 4.320 0.000 0.000 0.286 31 K C -1.003 175.428 176.600 -0.282 0.000 1.072 31 K CA -0.041 56.140 56.287 -0.177 0.000 0.913 31 K CB 1.065 33.453 32.500 -0.187 0.000 1.067 31 K HN 0.398 nan 8.250 nan 0.000 0.479 32 V N 5.308 125.053 119.914 -0.281 0.000 2.459 32 V HA 0.404 4.525 4.120 0.000 0.000 0.295 32 V C -0.063 175.843 176.094 -0.315 0.000 1.029 32 V CA -0.963 61.182 62.300 -0.259 0.000 0.874 32 V CB 1.530 33.262 31.823 -0.153 0.000 0.985 32 V HN 0.483 nan 8.190 nan 0.000 0.438 33 I N 4.090 124.495 120.570 -0.275 0.000 2.390 33 I HA 0.606 4.776 4.170 0.000 0.000 0.283 33 I C 0.742 176.778 176.117 -0.134 0.000 1.016 33 I CA 0.305 61.472 61.300 -0.222 0.000 1.151 33 I CB 1.544 39.423 38.000 -0.201 0.000 1.293 33 I HN 0.695 nan 8.210 nan 0.000 0.458 34 G N 3.439 112.168 108.800 -0.119 0.000 2.389 34 G HA2 0.670 4.631 3.960 0.000 0.000 0.328 34 G HA3 0.670 4.631 3.960 0.000 0.000 0.328 34 G C -0.348 174.517 174.900 -0.057 0.000 1.133 34 G CA -0.361 44.696 45.100 -0.072 0.000 0.891 34 G HN 0.490 nan 8.290 nan 0.000 0.485 35 T N -1.770 112.766 114.554 -0.030 0.000 2.942 35 T HA 0.844 5.194 4.350 0.000 0.000 0.289 35 T C -0.178 174.518 174.700 -0.007 0.000 1.044 35 T CA -0.235 61.852 62.100 -0.022 0.000 1.023 35 T CB 2.108 70.964 68.868 -0.019 0.000 1.123 35 T HN 1.529 nan 8.240 nan 0.000 0.512 36 A N 0.682 123.499 122.820 -0.006 0.000 2.566 36 A HA 0.723 5.043 4.320 0.000 0.000 0.292 36 A C 0.784 178.368 177.584 0.000 0.000 1.112 36 A CA -0.307 51.731 52.037 0.003 0.000 0.707 36 A CB 0.929 19.933 19.000 0.006 0.000 1.302 36 A HN 1.285 nan 8.150 nan 0.000 0.409 37 T N -1.473 113.083 114.554 0.003 0.000 3.252 37 T HA 0.402 4.752 4.350 0.000 0.000 0.250 37 T C 0.507 175.208 174.700 0.002 0.000 1.123 37 T CA 0.712 62.813 62.100 0.002 0.000 1.006 37 T CB -1.028 67.843 68.868 0.004 0.000 0.992 37 T HN 1.868 nan 8.240 nan 0.000 0.547 38 S N -1.144 114.557 115.700 0.002 0.000 2.588 38 S HA 0.495 4.965 4.470 0.000 0.000 0.269 38 S C 0.122 174.722 174.600 -0.001 0.000 1.157 38 S CA -0.771 57.430 58.200 0.001 0.000 0.824 38 S CB 1.768 64.971 63.200 0.004 0.000 1.126 38 S HN -0.032 nan 8.310 nan 0.000 0.464 39 E N 1.323 121.522 120.200 -0.001 0.000 2.150 39 E HA -0.079 4.271 4.350 0.000 0.000 0.193 39 E C 1.806 178.405 176.600 -0.003 0.000 0.985 39 E CA 1.363 57.761 56.400 -0.003 0.000 0.814 39 E CB -0.110 29.588 29.700 -0.002 0.000 0.752 39 E HN 0.630 nan 8.360 nan 0.000 0.466 40 N N -0.243 118.457 118.700 0.001 0.000 2.142 40 N HA -0.129 4.611 4.740 0.000 0.000 0.186 40 N C 1.951 177.464 175.510 0.005 0.000 1.023 40 N CA 1.465 54.516 53.050 0.003 0.000 0.852 40 N CB -0.200 38.290 38.487 0.006 0.000 0.998 40 N HN 0.235 nan 8.380 nan 0.000 0.424 41 G N 0.388 109.192 108.800 0.006 0.000 2.422 41 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 41 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 41 G C 1.677 176.578 174.900 0.001 0.000 1.146 41 G CA 0.997 46.104 45.100 0.012 0.000 0.769 41 G HN 0.508 nan 8.290 nan 0.000 0.547 42 A N 0.364 123.177 122.820 -0.011 0.000 1.902 42 A HA -0.116 4.205 4.320 0.000 0.000 0.217 42 A C 2.307 179.864 177.584 -0.046 0.000 1.181 42 A CA 2.275 54.294 52.037 -0.030 0.000 0.623 42 A CB -0.483 18.504 19.000 -0.021 0.000 0.818 42 A HN 0.418 nan 8.150 nan 0.000 0.443 43 Q N -0.094 119.689 119.800 -0.028 0.000 2.084 43 Q HA -0.051 4.290 4.340 0.000 0.000 0.202 43 Q C 2.038 178.015 176.000 -0.039 0.000 0.978 43 Q CA 2.224 58.009 55.803 -0.030 0.000 0.844 43 Q CB -0.631 28.099 28.738 -0.012 0.000 0.898 43 Q HN 0.555 nan 8.270 nan 0.000 0.426 44 A N 0.207 123.018 122.820 -0.016 0.000 1.908 44 A HA -0.175 4.145 4.320 0.000 0.000 0.218 44 A C 2.137 179.698 177.584 -0.038 0.000 1.181 44 A CA 1.625 53.672 52.037 0.017 0.000 0.627 44 A CB -0.787 18.248 19.000 0.058 0.000 0.818 44 A HN 0.504 nan 8.150 nan 0.000 0.445 45 I N -0.626 119.859 120.570 -0.141 0.000 2.252 45 I HA -0.208 3.962 4.170 0.000 0.000 0.245 45 I C 2.698 178.449 176.117 -0.611 0.000 1.102 45 I CA 1.356 62.357 61.300 -0.499 0.000 1.385 45 I CB -0.284 37.540 38.000 -0.294 0.000 1.064 45 I HN 0.229 nan 8.210 nan 0.000 0.414 46 S N 0.456 115.986 115.700 -0.283 0.000 2.370 46 S HA -0.201 4.269 4.470 0.000 0.000 0.226 46 S C 1.602 176.105 174.600 -0.161 0.000 1.033 46 S CA 1.467 59.551 58.200 -0.194 0.000 1.011 46 S CB -0.330 62.816 63.200 -0.090 0.000 0.852 46 S HN 0.439 nan 8.310 nan 0.000 0.457 47 D N 0.573 120.907 120.400 -0.109 0.000 2.144 47 D HA -0.122 4.519 4.640 0.000 0.000 0.199 47 D C 1.776 178.087 176.300 0.019 0.000 0.984 47 D CA 1.267 55.251 54.000 -0.027 0.000 0.834 47 D CB -0.310 40.499 40.800 0.015 0.000 0.955 47 D HN 0.721 nan 8.370 nan 0.000 0.465 48 Y N -0.094 120.207 120.300 0.002 0.000 2.475 48 Y HA 0.227 4.778 4.550 0.000 0.000 0.289 48 Y C 1.932 177.830 175.900 -0.002 0.000 1.121 48 Y CA 0.206 58.306 58.100 -0.000 0.000 1.257 48 Y CB -0.756 37.702 38.460 -0.004 0.000 1.026 48 Y HN -0.125 nan 8.280 nan 0.000 0.555 49 L N 0.260 121.369 121.223 -0.189 0.000 2.270 49 L HA 0.200 4.540 4.340 0.000 0.000 0.210 49 L C 2.065 178.927 176.870 -0.013 0.000 1.104 49 L CA 0.660 55.449 54.840 -0.085 0.000 0.804 49 L CB -0.885 41.029 42.059 -0.241 0.000 0.937 49 L HN 0.584 nan 8.230 nan 0.000 0.450 50 G N 0.603 109.390 108.800 -0.021 0.000 2.634 50 G HA2 -0.464 3.496 3.960 0.000 0.000 0.309 50 G HA3 -0.464 3.496 3.960 0.000 0.000 0.309 50 G C 0.867 175.779 174.900 0.020 0.000 1.265 50 G CA 0.463 45.569 45.100 0.009 0.000 0.998 50 G HN 0.426 nan 8.290 nan 0.000 0.551 51 A N 0.034 122.874 122.820 0.033 0.000 2.248 51 A HA 0.166 4.486 4.320 0.000 0.000 0.210 51 A C 1.784 179.400 177.584 0.054 0.000 1.174 51 A CA 1.778 53.843 52.037 0.046 0.000 0.750 51 A CB -0.336 18.688 19.000 0.041 0.000 0.780 51 A HN 0.542 nan 8.150 nan 0.000 0.478 52 N N -0.497 118.223 118.700 0.033 0.000 2.205 52 N HA 0.258 4.998 4.740 0.000 0.000 0.201 52 N C 0.696 176.182 175.510 -0.038 0.000 1.128 52 N CA 0.995 54.054 53.050 0.015 0.000 0.867 52 N CB 1.059 39.556 38.487 0.017 0.000 0.996 52 N HN 0.513 nan 8.380 nan 0.000 0.503 53 G N -0.143 108.637 108.800 -0.033 0.000 2.392 53 G HA2 0.311 4.272 3.960 0.000 0.000 0.260 53 G HA3 0.311 4.272 3.960 0.000 0.000 0.260 53 G C -1.774 173.100 174.900 -0.043 0.000 1.226 53 G CA -0.518 44.500 45.100 -0.136 0.000 0.913 53 G HN 0.049 nan 8.290 nan 0.000 0.483 54 K N -1.146 119.189 120.400 -0.109 0.000 2.597 54 K HA 0.579 4.900 4.320 0.000 0.000 0.282 54 K C -0.877 175.663 176.600 -0.100 0.000 0.975 54 K CA -0.278 55.988 56.287 -0.036 0.000 0.867 54 K CB 1.779 34.365 32.500 0.143 0.000 1.465 54 K HN 1.171 nan 8.250 nan 0.000 0.417 55 G N 2.644 111.389 108.800 -0.092 0.000 2.379 55 G HA2 0.665 4.625 3.960 0.000 0.000 0.327 55 G HA3 0.665 4.625 3.960 0.000 0.000 0.327 55 G C -1.224 173.651 174.900 -0.042 0.000 1.145 55 G CA -0.597 44.444 45.100 -0.097 0.000 0.905 55 G HN 0.378 nan 8.290 nan 0.000 0.466 56 L N 1.448 122.651 121.223 -0.032 0.000 2.371 56 L HA 0.522 4.862 4.340 0.000 0.000 0.262 56 L C 0.034 176.895 176.870 -0.013 0.000 1.006 56 L CA -0.973 53.860 54.840 -0.012 0.000 0.818 56 L CB 2.744 44.804 42.059 0.002 0.000 1.354 56 L HN 0.461 nan 8.230 nan 0.000 0.415 57 M N 3.319 122.915 119.600 -0.007 0.000 2.146 57 M HA 0.371 4.852 4.480 0.000 0.000 0.352 57 M C -1.613 174.683 176.300 -0.006 0.000 1.343 57 M CA -0.384 54.912 55.300 -0.006 0.000 1.115 57 M CB 0.808 33.405 32.600 -0.004 0.000 1.657 57 M HN 0.397 nan 8.290 nan 0.000 0.471 58 L N 6.615 127.833 121.223 -0.007 0.000 2.409 58 L HA 0.458 4.798 4.340 0.000 0.000 0.272 58 L C -1.113 175.753 176.870 -0.008 0.000 0.980 58 L CA -0.181 54.654 54.840 -0.009 0.000 0.826 58 L CB 1.722 43.774 42.059 -0.012 0.000 1.268 58 L HN 0.718 nan 8.230 nan 0.000 0.407 59 N N 3.852 122.548 118.700 -0.008 0.000 2.817 59 N HA 0.083 4.824 4.740 0.000 0.000 0.234 59 N C 0.983 176.487 175.510 -0.011 0.000 1.066 59 N CA -0.047 52.998 53.050 -0.008 0.000 0.926 59 N CB 1.004 39.487 38.487 -0.006 0.000 1.176 59 N HN 0.596 nan 8.380 nan 0.000 0.506 60 V N 1.106 121.013 119.914 -0.013 0.000 3.244 60 V HA -0.095 4.025 4.120 0.000 0.000 0.273 60 V C 1.358 177.441 176.094 -0.018 0.000 1.180 60 V CA 1.629 63.919 62.300 -0.018 0.000 1.182 60 V CB -1.097 30.715 31.823 -0.018 0.000 0.796 60 V HN 0.458 nan 8.190 nan 0.000 0.543 61 T N -0.394 114.151 114.554 -0.014 0.000 3.044 61 T HA 0.122 4.472 4.350 0.000 0.000 0.250 61 T C 0.438 175.133 174.700 -0.009 0.000 1.081 61 T CA 0.564 62.657 62.100 -0.013 0.000 1.040 61 T CB -0.145 68.716 68.868 -0.012 0.000 0.962 61 T HN 0.724 nan 8.240 nan 0.000 0.506 62 D N 0.790 121.185 120.400 -0.010 0.000 2.303 62 D HA 0.311 4.951 4.640 0.000 0.000 0.236 62 D C -2.009 174.284 176.300 -0.012 0.000 1.068 62 D CA -2.519 51.476 54.000 -0.008 0.000 0.830 62 D CB 2.112 42.908 40.800 -0.006 0.000 1.109 62 D HN -0.091 nan 8.370 nan 0.000 0.496 63 P HA -0.087 nan 4.420 nan 0.000 0.218 63 P C 0.858 178.149 177.300 -0.016 0.000 1.148 63 P CA 1.302 64.392 63.100 -0.017 0.000 0.822 63 P CB 0.290 31.984 31.700 -0.011 0.000 0.784 64 A N -1.011 121.803 122.820 -0.010 0.000 1.968 64 A HA -0.123 4.197 4.320 0.000 0.000 0.217 64 A C 2.469 180.047 177.584 -0.009 0.000 1.169 64 A CA 1.859 53.891 52.037 -0.009 0.000 0.638 64 A CB -1.450 17.547 19.000 -0.006 0.000 0.812 64 A HN 0.184 nan 8.150 nan 0.000 0.446 65 S N -0.381 115.313 115.700 -0.009 0.000 2.371 65 S HA -0.074 4.396 4.470 0.000 0.000 0.224 65 S C 1.907 176.500 174.600 -0.011 0.000 1.029 65 S CA 1.190 59.385 58.200 -0.009 0.000 0.978 65 S CB -0.485 62.710 63.200 -0.009 0.000 0.833 65 S HN 0.490 nan 8.310 nan 0.000 0.466 66 I N 1.351 121.911 120.570 -0.017 0.000 2.127 66 I HA -0.137 4.033 4.170 0.000 0.000 0.241 66 I C 2.848 178.954 176.117 -0.019 0.000 1.075 66 I CA 1.350 62.636 61.300 -0.022 0.000 1.334 66 I CB -0.420 37.560 38.000 -0.033 0.000 1.040 66 I HN 0.301 nan 8.210 nan 0.000 0.405 67 E N 0.395 120.584 120.200 -0.018 0.000 2.118 67 E HA -0.223 4.127 4.350 0.000 0.000 0.195 67 E C 2.299 178.894 176.600 -0.008 0.000 0.992 67 E CA 1.537 57.928 56.400 -0.014 0.000 0.804 67 E CB -0.186 29.506 29.700 -0.014 0.000 0.741 67 E HN 0.343 nan 8.360 nan 0.000 0.458 68 S N -0.124 115.572 115.700 -0.006 0.000 2.356 68 S HA -0.118 4.352 4.470 0.000 0.000 0.223 68 S C 2.169 176.770 174.600 0.002 0.000 1.032 68 S CA 1.411 59.610 58.200 -0.002 0.000 1.005 68 S CB -0.181 63.017 63.200 -0.003 0.000 0.867 68 S HN 0.085 nan 8.310 nan 0.000 0.449 69 V N 2.188 122.102 119.914 0.001 0.000 2.295 69 V HA -0.127 3.993 4.120 0.000 0.000 0.246 69 V C 2.455 178.557 176.094 0.014 0.000 1.049 69 V CA 1.857 64.161 62.300 0.006 0.000 1.024 69 V CB -0.714 31.108 31.823 -0.001 0.000 0.648 69 V HN 0.490 nan 8.190 nan 0.000 0.447 70 L N -0.137 121.090 121.223 0.006 0.000 2.131 70 L HA -0.181 4.159 4.340 0.000 0.000 0.210 70 L C 2.618 179.499 176.870 0.019 0.000 1.092 70 L CA 1.524 56.370 54.840 0.010 0.000 0.759 70 L CB -0.484 41.574 42.059 -0.002 0.000 0.903 70 L HN 0.385 nan 8.230 nan 0.000 0.435 71 E N 0.831 121.038 120.200 0.012 0.000 2.072 71 E HA -0.181 4.169 4.350 0.000 0.000 0.190 71 E C 2.072 178.683 176.600 0.018 0.000 0.982 71 E CA 1.409 57.816 56.400 0.011 0.000 0.803 71 E CB 0.068 29.770 29.700 0.003 0.000 0.755 71 E HN 0.246 nan 8.360 nan 0.000 0.453 72 K N -0.016 120.398 120.400 0.024 0.000 2.057 72 K HA -0.078 4.242 4.320 0.000 0.000 0.207 72 K C 2.236 178.877 176.600 0.068 0.000 1.049 72 K CA 1.549 57.855 56.287 0.031 0.000 0.931 72 K CB -0.249 32.272 32.500 0.035 0.000 0.714 72 K HN 0.224 nan 8.250 nan 0.000 0.440 73 I N 0.647 121.280 120.570 0.105 0.000 2.286 73 I HA -0.274 3.897 4.170 0.000 0.000 0.248 73 I C 2.480 178.699 176.117 0.170 0.000 1.115 73 I CA 1.156 62.579 61.300 0.204 0.000 1.392 73 I CB -0.241 37.838 38.000 0.132 0.000 1.065 73 I HN 0.151 nan 8.210 nan 0.000 0.418 74 R N 0.725 121.275 120.500 0.082 0.000 2.066 74 R HA -0.125 4.216 4.340 0.000 0.000 0.232 74 R C 2.512 178.822 176.300 0.017 0.000 1.131 74 R CA 1.504 57.635 56.100 0.051 0.000 0.955 74 R CB -0.400 29.917 30.300 0.027 0.000 0.851 74 R HN 0.362 nan 8.270 nan 0.000 0.432 75 A N 1.185 124.002 122.820 -0.006 0.000 1.883 75 A HA -0.199 4.121 4.320 0.000 0.000 0.217 75 A C 1.938 179.456 177.584 -0.110 0.000 1.186 75 A CA 1.435 53.444 52.037 -0.046 0.000 0.624 75 A CB -0.298 18.676 19.000 -0.044 0.000 0.822 75 A HN 0.289 nan 8.150 nan 0.000 0.444 76 E N -1.638 118.459 120.200 -0.173 0.000 2.033 76 E HA -0.040 4.310 4.350 0.000 0.000 0.189 76 E C 1.640 177.873 176.600 -0.611 0.000 0.979 76 E CA 1.292 57.398 56.400 -0.489 0.000 0.802 76 E CB -0.141 29.073 29.700 -0.811 0.000 0.763 76 E HN 0.723 nan 8.360 nan 0.000 0.449 77 F N -0.744 119.199 119.950 -0.011 0.000 2.557 77 F HA 0.335 4.862 4.527 0.000 0.000 0.278 77 F C 1.289 177.086 175.800 -0.006 0.000 1.051 77 F CA 0.442 58.437 58.000 -0.009 0.000 1.357 77 F CB 0.670 39.663 39.000 -0.011 0.000 1.104 77 F HN 0.127 nan 8.300 nan 0.000 0.654 78 G N -0.097 108.815 108.800 0.186 0.000 2.260 78 G HA2 0.031 3.991 3.960 0.000 0.000 0.250 78 G HA3 0.031 3.991 3.960 0.000 0.000 0.250 78 G C -1.477 173.474 174.900 0.086 0.000 1.340 78 G CA -1.056 44.105 45.100 0.102 0.000 1.056 78 G HN -0.134 nan 8.290 nan 0.000 0.471 79 E N -0.194 120.041 120.200 0.058 0.000 2.343 79 E HA 0.458 4.808 4.350 0.000 0.000 0.269 79 E C 0.188 176.810 176.600 0.037 0.000 1.047 79 E CA -0.480 55.945 56.400 0.042 0.000 0.874 79 E CB 2.053 31.772 29.700 0.033 0.000 1.033 79 E HN 0.409 nan 8.360 nan 0.000 0.409 80 V N 3.425 123.352 119.914 0.022 0.000 2.508 80 V HA -0.031 4.089 4.120 0.000 0.000 0.281 80 V C 0.981 177.086 176.094 0.018 0.000 1.041 80 V CA 0.325 62.629 62.300 0.007 0.000 1.016 80 V CB 0.653 32.471 31.823 -0.008 0.000 0.984 80 V HN 0.605 nan 8.190 nan 0.000 0.478 81 D N 3.698 124.113 120.400 0.025 0.000 2.380 81 D HA 0.245 4.885 4.640 0.000 0.000 0.212 81 D C 0.333 176.664 176.300 0.051 0.000 1.021 81 D CA 0.862 54.901 54.000 0.066 0.000 0.884 81 D CB 1.036 41.895 40.800 0.097 0.000 1.001 81 D HN 0.409 nan 8.370 nan 0.000 0.506 82 I N 1.732 122.303 120.570 0.003 0.000 2.447 82 I HA 0.217 4.388 4.170 0.000 0.000 0.287 82 I C -1.198 174.891 176.117 -0.047 0.000 1.023 82 I CA -0.908 60.376 61.300 -0.026 0.000 1.083 82 I CB 2.670 40.628 38.000 -0.070 0.000 1.245 82 I HN -0.216 nan 8.210 nan 0.000 0.434 83 L N 8.527 129.728 121.223 -0.037 0.000 2.325 83 L HA 0.648 4.988 4.340 0.000 0.000 0.281 83 L C -1.080 175.770 176.870 -0.034 0.000 1.004 83 L CA -0.395 54.424 54.840 -0.035 0.000 0.823 83 L CB 1.693 43.740 42.059 -0.021 0.000 1.236 83 L HN 0.322 nan 8.230 nan 0.000 0.415 84 V N 5.366 125.256 119.914 -0.039 0.000 2.376 84 V HA 0.480 4.601 4.120 0.000 0.000 0.287 84 V C -0.428 175.653 176.094 -0.022 0.000 1.015 84 V CA -0.750 61.530 62.300 -0.033 0.000 0.834 84 V CB 1.372 33.167 31.823 -0.046 0.000 1.001 84 V HN 0.737 nan 8.190 nan 0.000 0.428 85 N N 4.163 122.857 118.700 -0.010 0.000 2.420 85 N HA 0.293 5.033 4.740 0.000 0.000 0.249 85 N C -0.256 175.250 175.510 -0.006 0.000 1.033 85 N CA -0.075 52.973 53.050 -0.004 0.000 0.944 85 N CB 1.453 39.946 38.487 0.010 0.000 1.113 85 N HN 0.677 nan 8.380 nan 0.000 0.502 93 N N -0.704 118.072 118.700 0.126 0.000 3.348 93 N HA 0.299 5.039 4.740 0.000 0.000 0.233 93 N C -1.842 173.722 175.510 0.090 0.000 1.440 93 N CA -0.738 52.366 53.050 0.091 0.000 0.887 93 N CB 1.158 39.696 38.487 0.084 0.000 1.410 93 N HN 0.581 nan 8.380 nan 0.000 0.502 94 L N 2.599 123.864 121.223 0.070 0.000 2.416 94 L HA 0.233 4.573 4.340 0.000 0.000 0.272 94 L C 1.731 178.644 176.870 0.071 0.000 1.161 94 L CA -0.401 54.478 54.840 0.065 0.000 0.845 94 L CB 0.325 42.413 42.059 0.047 0.000 1.119 94 L HN 0.633 nan 8.230 nan 0.000 0.464 95 L N 2.785 124.055 121.223 0.079 0.000 1.971 95 L HA -0.251 4.089 4.340 0.000 0.000 0.215 95 L C 2.128 179.031 176.870 0.054 0.000 1.072 95 L CA 1.568 56.462 54.840 0.090 0.000 0.758 95 L CB -0.236 41.878 42.059 0.092 0.000 0.889 95 L HN 0.727 nan 8.230 nan 0.000 0.433 96 M N -0.616 119.000 119.600 0.028 0.000 2.748 96 M HA -0.085 4.396 4.480 0.000 0.000 0.241 96 M C 1.433 177.738 176.300 0.009 0.000 1.080 96 M CA 1.256 56.558 55.300 0.004 0.000 1.068 96 M CB -0.916 31.683 32.600 -0.002 0.000 1.536 96 M HN 0.248 nan 8.290 nan 0.000 0.540 97 R N -1.188 119.327 120.500 0.026 0.000 2.437 97 R HA 0.356 4.697 4.340 0.000 0.000 0.257 97 R C 0.301 176.621 176.300 0.034 0.000 0.927 97 R CA -0.126 55.990 56.100 0.026 0.000 1.078 97 R CB 0.632 30.951 30.300 0.031 0.000 1.161 97 R HN 0.314 nan 8.270 nan 0.000 0.529 98 M N 1.040 120.668 119.600 0.046 0.000 2.241 98 M HA 0.189 4.669 4.480 0.000 0.000 0.335 98 M C 0.006 176.332 176.300 0.045 0.000 1.122 98 M CA 0.553 55.892 55.300 0.065 0.000 1.164 98 M CB 0.952 33.624 32.600 0.120 0.000 1.459 98 M HN -0.222 nan 8.290 nan 0.000 0.461 99 K N 0.869 121.300 120.400 0.052 0.000 2.156 99 K HA 0.206 4.526 4.320 0.000 0.000 0.250 99 K C 0.109 176.744 176.600 0.058 0.000 0.955 99 K CA -0.943 55.364 56.287 0.034 0.000 0.855 99 K CB 1.213 33.729 32.500 0.028 0.000 1.101 99 K HN 0.552 nan 8.250 nan 0.000 0.434 100 D N 1.800 122.216 120.400 0.028 0.000 2.157 100 D HA -0.262 4.378 4.640 0.000 0.000 0.191 100 D C 1.554 177.919 176.300 0.108 0.000 1.004 100 D CA 1.548 55.577 54.000 0.048 0.000 0.854 100 D CB 0.244 41.048 40.800 0.007 0.000 0.936 100 D HN 0.640 nan 8.370 nan 0.000 0.446 101 E N 0.919 121.159 120.200 0.067 0.000 2.058 101 E HA -0.244 4.107 4.350 0.000 0.000 0.194 101 E C 1.842 178.479 176.600 0.061 0.000 0.997 101 E CA 1.352 57.786 56.400 0.057 0.000 0.801 101 E CB 0.027 29.747 29.700 0.034 0.000 0.746 101 E HN 0.108 nan 8.360 nan 0.000 0.450 102 E N 0.463 120.703 120.200 0.068 0.000 2.208 102 E HA -0.119 4.231 4.350 0.000 0.000 0.193 102 E C 1.706 178.331 176.600 0.041 0.000 0.988 102 E CA 0.928 57.352 56.400 0.040 0.000 0.828 102 E CB -0.768 28.955 29.700 0.038 0.000 0.763 102 E HN 0.489 nan 8.360 nan 0.000 0.478 103 W N 1.093 122.347 121.300 -0.077 0.000 2.418 103 W HA -0.092 4.568 4.660 0.000 0.000 0.292 103 W C 0.929 177.393 176.519 -0.092 0.000 1.213 103 W CA 1.383 58.670 57.345 -0.095 0.000 1.283 103 W CB -0.364 29.054 29.460 -0.070 0.000 1.119 103 W HN 0.078 nan 8.180 nan 0.000 0.542 104 N N 1.063 119.851 118.700 0.146 0.000 2.188 104 N HA -0.171 4.569 4.740 0.000 0.000 0.184 104 N C 1.190 176.652 175.510 -0.081 0.000 1.018 104 N CA 1.825 54.901 53.050 0.043 0.000 0.858 104 N CB -0.970 37.572 38.487 0.093 0.000 0.989 104 N HN 0.195 nan 8.380 nan 0.000 0.426 105 D N 0.836 121.193 120.400 -0.072 0.000 2.144 105 D HA -0.051 4.589 4.640 0.000 0.000 0.199 105 D C 2.043 178.248 176.300 -0.159 0.000 0.984 105 D CA 0.568 54.515 54.000 -0.087 0.000 0.834 105 D CB 0.017 40.784 40.800 -0.055 0.000 0.955 105 D HN 0.301 nan 8.370 nan 0.000 0.465 106 I N 0.862 121.269 120.570 -0.272 0.000 2.286 106 I HA -0.200 3.971 4.170 0.000 0.000 0.245 106 I C 2.326 178.216 176.117 -0.378 0.000 1.104 106 I CA 0.406 61.470 61.300 -0.393 0.000 1.397 106 I CB 0.031 37.639 38.000 -0.652 0.000 1.072 106 I HN -0.047 nan 8.210 nan 0.000 0.417 107 I N 0.501 120.796 120.570 -0.458 0.000 2.142 107 I HA -0.262 3.909 4.170 0.000 0.000 0.240 107 I C 2.553 178.538 176.117 -0.219 0.000 1.078 107 I CA 1.602 62.671 61.300 -0.385 0.000 1.343 107 I CB -1.243 36.514 38.000 -0.405 0.000 1.046 107 I HN 0.323 nan 8.210 nan 0.000 0.405 108 E N 0.392 120.493 120.200 -0.166 0.000 2.153 108 E HA -0.162 4.188 4.350 0.000 0.000 0.194 108 E C 1.976 178.527 176.600 -0.082 0.000 0.988 108 E CA 1.464 57.805 56.400 -0.099 0.000 0.811 108 E CB 0.197 29.858 29.700 -0.066 0.000 0.746 108 E HN 0.451 nan 8.360 nan 0.000 0.466 109 T N -0.082 114.416 114.554 -0.094 0.000 3.031 109 T HA 0.077 4.427 4.350 0.000 0.000 0.254 109 T C 1.375 176.043 174.700 -0.053 0.000 1.060 109 T CA 0.454 62.517 62.100 -0.060 0.000 1.135 109 T CB 0.001 68.842 68.868 -0.044 0.000 0.896 109 T HN 0.210 nan 8.240 nan 0.000 0.472 110 N N -0.152 118.501 118.700 -0.079 0.000 2.250 110 N HA 0.233 4.973 4.740 0.000 0.000 0.190 110 N C 1.077 176.542 175.510 -0.075 0.000 1.116 110 N CA 0.090 53.107 53.050 -0.054 0.000 0.881 110 N CB 0.535 39.003 38.487 -0.032 0.000 1.006 110 N HN 0.095 nan 8.380 nan 0.000 0.491 111 L N -0.212 120.942 121.223 -0.115 0.000 2.675 111 L HA 0.314 4.654 4.340 0.000 0.000 0.178 111 L C 1.833 178.607 176.870 -0.160 0.000 1.135 111 L CA 1.186 55.942 54.840 -0.140 0.000 0.855 111 L CB -0.485 41.474 42.059 -0.167 0.000 1.235 111 L HN -0.218 nan 8.230 nan 0.000 0.499 112 S N 0.118 115.739 115.700 -0.131 0.000 2.400 112 S HA -0.186 4.284 4.470 0.000 0.000 0.232 112 S C 2.018 176.618 174.600 -0.001 0.000 1.025 112 S CA 1.536 59.696 58.200 -0.068 0.000 0.993 112 S CB -0.589 62.583 63.200 -0.046 0.000 0.808 112 S HN 0.736 nan 8.310 nan 0.000 0.478 113 S N 1.393 117.072 115.700 -0.036 0.000 2.382 113 S HA -0.055 4.415 4.470 0.000 0.000 0.228 113 S C 1.847 176.423 174.600 -0.039 0.000 1.027 113 S CA 1.108 59.290 58.200 -0.030 0.000 0.991 113 S CB -0.722 62.459 63.200 -0.031 0.000 0.823 113 S HN 0.296 nan 8.310 nan 0.000 0.469 114 V N 1.249 121.134 119.914 -0.050 0.000 2.427 114 V HA -0.069 4.052 4.120 0.000 0.000 0.248 114 V C 2.129 178.200 176.094 -0.038 0.000 1.051 114 V CA 1.920 64.206 62.300 -0.023 0.000 1.048 114 V CB -1.079 30.748 31.823 0.005 0.000 0.666 114 V HN 0.603 nan 8.190 nan 0.000 0.456 115 F N 1.501 121.237 119.950 -0.357 0.000 2.146 115 F HA -0.126 4.401 4.527 0.000 0.000 0.298 115 F C 2.511 178.245 175.800 -0.109 0.000 1.096 115 F CA 1.637 59.389 58.000 -0.412 0.000 1.275 115 F CB -0.331 38.319 39.000 -0.583 0.000 1.008 115 F HN -0.039 nan 8.300 nan 0.000 0.480 116 R N 0.186 120.497 120.500 -0.314 0.000 2.092 116 R HA -0.082 4.258 4.340 0.000 0.000 0.231 116 R C 2.381 178.537 176.300 -0.240 0.000 1.119 116 R CA 1.576 57.461 56.100 -0.358 0.000 0.970 116 R CB -0.648 29.571 30.300 -0.134 0.000 0.864 116 R HN 0.379 nan 8.270 nan 0.000 0.440 117 L N 0.212 121.355 121.223 -0.135 0.000 2.072 117 L HA -0.132 4.209 4.340 0.000 0.000 0.205 117 L C 2.300 179.128 176.870 -0.069 0.000 1.079 117 L CA 1.136 55.927 54.840 -0.081 0.000 0.752 117 L CB -0.201 41.833 42.059 -0.041 0.000 0.906 117 L HN 0.154 nan 8.230 nan 0.000 0.436 118 S N -0.421 115.255 115.700 -0.040 0.000 2.382 118 S HA -0.241 4.229 4.470 0.000 0.000 0.228 118 S C 1.909 176.481 174.600 -0.048 0.000 1.027 118 S CA 1.381 59.587 58.200 0.011 0.000 0.991 118 S CB -0.148 63.150 63.200 0.163 0.000 0.823 118 S HN 0.296 nan 8.310 nan 0.000 0.469 119 K N 1.292 121.596 120.400 -0.160 0.000 2.097 119 K HA 0.008 4.329 4.320 0.000 0.000 0.205 119 K C 2.165 178.688 176.600 -0.127 0.000 1.050 119 K CA 1.058 57.227 56.287 -0.197 0.000 0.938 119 K CB -0.289 31.944 32.500 -0.445 0.000 0.718 119 K HN 0.310 nan 8.250 nan 0.000 0.442 120 A N 0.476 123.223 122.820 -0.123 0.000 2.015 120 A HA -0.082 4.238 4.320 0.000 0.000 0.219 120 A C 1.962 179.517 177.584 -0.047 0.000 1.163 120 A CA 1.609 53.599 52.037 -0.079 0.000 0.646 120 A CB -0.305 18.651 19.000 -0.074 0.000 0.806 120 A HN 0.292 nan 8.150 nan 0.000 0.448 121 V N -4.963 114.927 119.914 -0.041 0.000 3.644 121 V HA 0.111 4.231 4.120 0.000 0.000 0.267 121 V C 1.871 177.956 176.094 -0.016 0.000 1.277 121 V CA 0.553 62.840 62.300 -0.022 0.000 1.096 121 V CB -0.277 31.535 31.823 -0.018 0.000 0.828 121 V HN 0.268 nan 8.190 nan 0.000 0.446 122 M N 0.990 120.577 119.600 -0.021 0.000 2.077 122 M HA -0.059 4.422 4.480 0.000 0.000 0.261 122 M C 2.349 178.643 176.300 -0.009 0.000 1.070 122 M CA 2.219 57.510 55.300 -0.015 0.000 1.125 122 M CB -1.069 31.521 32.600 -0.016 0.000 1.339 122 M HN 0.454 nan 8.290 nan 0.000 0.409 123 R N 0.047 120.541 120.500 -0.010 0.000 2.119 123 R HA -0.189 4.151 4.340 0.000 0.000 0.246 123 R C 2.095 178.396 176.300 0.002 0.000 1.146 123 R CA 2.207 58.304 56.100 -0.004 0.000 0.962 123 R CB -0.290 30.006 30.300 -0.007 0.000 0.863 123 R HN 0.381 nan 8.270 nan 0.000 0.442 124 A N 0.271 123.093 122.820 0.003 0.000 1.873 124 A HA -0.149 4.171 4.320 0.000 0.000 0.215 124 A C 2.230 179.825 177.584 0.019 0.000 1.186 124 A CA 1.570 53.613 52.037 0.011 0.000 0.616 124 A CB -0.453 18.554 19.000 0.012 0.000 0.823 124 A HN 0.364 nan 8.150 nan 0.000 0.442 125 M N -0.947 118.664 119.600 0.018 0.000 2.082 125 M HA -0.227 4.254 4.480 0.000 0.000 0.258 125 M C 2.429 178.744 176.300 0.025 0.000 1.069 125 M CA 2.028 57.344 55.300 0.026 0.000 1.102 125 M CB -0.537 32.067 32.600 0.007 0.000 1.336 125 M HN 0.432 nan 8.290 nan 0.000 0.404 126 M N -0.675 118.932 119.600 0.011 0.000 2.175 126 M HA -0.198 4.283 4.480 0.000 0.000 0.264 126 M C 2.208 178.518 176.300 0.017 0.000 1.063 126 M CA 1.547 56.852 55.300 0.009 0.000 1.119 126 M CB -0.563 32.038 32.600 0.001 0.000 1.377 126 M HN 0.179 nan 8.290 nan 0.000 0.415 127 K N 0.812 121.222 120.400 0.017 0.000 2.097 127 K HA -0.134 4.186 4.320 0.000 0.000 0.206 127 K C 1.894 178.509 176.600 0.025 0.000 1.049 127 K CA 1.297 57.594 56.287 0.017 0.000 0.933 127 K CB 0.095 32.604 32.500 0.014 0.000 0.717 127 K HN 0.146 nan 8.250 nan 0.000 0.442 128 K N 0.077 120.497 120.400 0.034 0.000 2.365 128 K HA -0.040 4.280 4.320 0.000 0.000 0.199 128 K C 0.279 176.919 176.600 0.068 0.000 1.045 128 K CA 0.421 56.737 56.287 0.048 0.000 0.962 128 K CB 0.136 32.672 32.500 0.059 0.000 0.759 128 K HN 0.142 nan 8.250 nan 0.000 0.469 129 R N 0.780 121.317 120.500 0.061 0.000 3.651 129 R HA -0.199 4.141 4.340 0.000 0.000 0.292 129 R C -1.268 175.107 176.300 0.125 0.000 1.161 129 R CA 0.682 56.822 56.100 0.066 0.000 0.787 129 R CB -1.636 28.697 30.300 0.056 0.000 1.249 129 R HN 0.373 nan 8.270 nan 0.000 0.476 130 H N -1.686 117.387 119.070 0.004 0.000 3.129 130 H HA 0.530 5.086 4.556 0.001 0.000 0.342 130 H C -0.813 174.517 175.328 0.005 0.000 1.092 130 H CA 0.390 56.442 56.048 0.006 0.000 1.310 130 H CB 2.036 31.804 29.762 0.010 0.000 1.932 130 H HN 0.345 nan 8.280 nan 0.000 0.507 131 G N 3.412 112.018 108.800 -0.322 0.000 2.519 131 G HA2 0.419 4.379 3.960 0.000 0.000 0.292 131 G HA3 0.419 4.379 3.960 0.000 0.000 0.292 131 G C -1.852 172.937 174.900 -0.185 0.000 1.507 131 G CA -0.845 44.178 45.100 -0.129 0.000 0.806 131 G HN 0.419 nan 8.290 nan 0.000 0.523 132 R N 0.163 120.615 120.500 -0.080 0.000 2.574 132 R HA 0.555 4.895 4.340 0.000 0.000 0.288 132 R C -1.246 175.026 176.300 -0.045 0.000 1.004 132 R CA -0.701 55.356 56.100 -0.071 0.000 0.895 132 R CB 2.127 32.407 30.300 -0.034 0.000 1.191 132 R HN 0.498 nan 8.270 nan 0.000 0.444 133 I N 4.831 125.373 120.570 -0.047 0.000 2.468 133 I HA 0.453 4.623 4.170 0.000 0.000 0.285 133 I C -0.406 175.696 176.117 -0.025 0.000 1.039 133 I CA -0.528 60.756 61.300 -0.027 0.000 1.074 133 I CB 1.745 39.736 38.000 -0.016 0.000 1.228 133 I HN 0.383 nan 8.210 nan 0.000 0.436 134 I N 5.244 125.803 120.570 -0.019 0.000 2.436 134 I HA 0.393 4.563 4.170 0.000 0.000 0.289 134 I C -0.382 175.732 176.117 -0.005 0.000 1.010 134 I CA -0.374 60.916 61.300 -0.016 0.000 1.098 134 I CB 2.305 40.292 38.000 -0.021 0.000 1.266 134 I HN 0.410 nan 8.210 nan 0.000 0.434 135 T N 6.479 121.033 114.554 0.002 0.000 2.797 135 T HA 0.563 4.913 4.350 0.000 0.000 0.279 135 T C -0.308 174.387 174.700 -0.008 0.000 0.991 135 T CA -0.380 61.725 62.100 0.008 0.000 0.979 135 T CB 1.452 70.341 68.868 0.036 0.000 0.943 135 T HN 0.123 nan 8.240 nan 0.000 0.444 136 I N 2.958 123.521 120.570 -0.012 0.000 2.331 136 I HA 0.436 4.606 4.170 0.000 0.000 0.292 136 I C 1.144 177.246 176.117 -0.025 0.000 0.998 136 I CA -0.067 61.220 61.300 -0.023 0.000 1.267 136 I CB 1.004 38.991 38.000 -0.022 0.000 1.386 136 I HN 0.745 nan 8.210 nan 0.000 0.476 137 G N 3.923 112.700 108.800 -0.039 0.000 2.569 137 G HA2 0.357 4.317 3.960 0.000 0.000 0.249 137 G HA3 0.357 4.317 3.960 0.000 0.000 0.249 137 G C -0.150 174.720 174.900 -0.051 0.000 1.216 137 G CA -0.558 44.519 45.100 -0.038 0.000 0.845 137 G HN 0.700 nan 8.290 nan 0.000 0.568 138 S N -0.298 115.371 115.700 -0.052 0.000 2.516 138 S HA 0.153 4.624 4.470 0.000 0.000 0.282 138 S C 0.237 174.753 174.600 -0.140 0.000 1.286 138 S CA -0.788 57.350 58.200 -0.103 0.000 1.066 138 S CB 1.474 64.592 63.200 -0.136 0.000 0.884 138 S HN 0.475 nan 8.310 nan 0.000 0.491 139 V N 5.265 125.092 119.914 -0.146 0.000 2.479 139 V HA 0.041 4.161 4.120 0.000 0.000 0.281 139 V C 0.832 176.795 176.094 -0.218 0.000 1.031 139 V CA -0.256 61.949 62.300 -0.159 0.000 1.038 139 V CB 0.352 32.110 31.823 -0.109 0.000 0.981 139 V HN 0.849 nan 8.190 nan 0.000 0.478 150 N N -0.288 118.529 118.700 0.195 0.000 2.461 150 N HA 0.086 4.826 4.740 0.000 0.000 0.188 150 N C 0.506 175.952 175.510 -0.106 0.000 1.134 150 N CA 0.796 53.904 53.050 0.098 0.000 0.878 150 N CB -0.326 38.210 38.487 0.082 0.000 0.972 150 N HN 0.533 nan 8.380 nan 0.000 0.456 151 Y N -0.056 120.219 120.300 -0.043 0.000 2.453 151 Y HA 0.499 5.049 4.550 0.000 0.000 0.247 151 Y C 2.224 178.078 175.900 -0.077 0.000 1.124 151 Y CA -0.343 57.704 58.100 -0.087 0.000 1.243 151 Y CB 0.229 38.647 38.460 -0.069 0.000 1.213 151 Y HN 0.104 nan 8.280 nan 0.000 0.523 152 A N 0.644 123.517 122.820 0.088 0.000 1.908 152 A HA -0.162 4.158 4.320 0.000 0.000 0.218 152 A C 2.415 180.011 177.584 0.020 0.000 1.181 152 A CA 2.105 54.178 52.037 0.059 0.000 0.627 152 A CB -1.006 18.038 19.000 0.074 0.000 0.818 152 A HN 0.366 nan 8.150 nan 0.000 0.445 153 A N -0.106 122.705 122.820 -0.015 0.000 1.845 153 A HA 0.132 4.452 4.320 0.000 0.000 0.215 153 A C 2.577 180.098 177.584 -0.105 0.000 1.195 153 A CA 2.438 54.454 52.037 -0.035 0.000 0.616 153 A CB -1.289 17.677 19.000 -0.056 0.000 0.832 153 A HN 1.180 nan 8.150 nan 0.000 0.443 154 A N -0.456 122.232 122.820 -0.220 0.000 1.908 154 A HA -0.224 4.096 4.320 0.000 0.000 0.218 154 A C 2.164 179.705 177.584 -0.072 0.000 1.181 154 A CA 2.219 54.143 52.037 -0.189 0.000 0.627 154 A CB -0.508 18.339 19.000 -0.256 0.000 0.818 154 A HN 0.582 nan 8.150 nan 0.000 0.445 155 K N -0.526 119.858 120.400 -0.026 0.000 2.026 155 K HA -0.069 4.251 4.320 0.000 0.000 0.208 155 K C 2.167 178.776 176.600 0.016 0.000 1.048 155 K CA 1.203 57.496 56.287 0.011 0.000 0.929 155 K CB -0.311 32.209 32.500 0.033 0.000 0.713 155 K HN 0.378 nan 8.250 nan 0.000 0.439 156 A N 0.521 123.352 122.820 0.018 0.000 1.930 156 A HA -0.025 4.295 4.320 0.000 0.000 0.217 156 A C 2.297 179.902 177.584 0.034 0.000 1.175 156 A CA 1.676 53.732 52.037 0.031 0.000 0.627 156 A CB -0.933 18.089 19.000 0.037 0.000 0.815 156 A HN 0.539 nan 8.150 nan 0.000 0.443 157 G N -0.284 108.527 108.800 0.018 0.000 2.422 157 G HA2 -0.093 3.868 3.960 0.000 0.000 0.218 157 G HA3 -0.093 3.868 3.960 0.000 0.000 0.218 157 G C 1.453 176.394 174.900 0.069 0.000 1.140 157 G CA 1.108 46.224 45.100 0.028 0.000 0.775 157 G HN 0.447 nan 8.290 nan 0.000 0.545 158 L N 0.759 122.014 121.223 0.053 0.000 2.017 158 L HA 0.081 4.422 4.340 0.000 0.000 0.208 158 L C 2.647 179.601 176.870 0.140 0.000 1.073 158 L CA 1.395 56.297 54.840 0.102 0.000 0.745 158 L CB -0.370 41.720 42.059 0.051 0.000 0.894 158 L HN 0.249 nan 8.230 nan 0.000 0.432 159 I N -0.753 119.863 120.570 0.077 0.000 2.315 159 I HA -0.195 3.976 4.170 0.000 0.000 0.248 159 I C 2.420 178.569 176.117 0.053 0.000 1.117 159 I CA 1.203 62.533 61.300 0.050 0.000 1.404 159 I CB -1.007 37.011 38.000 0.030 0.000 1.071 159 I HN 0.420 nan 8.210 nan 0.000 0.419 160 G N 0.649 109.491 108.800 0.071 0.000 2.402 160 G HA2 -0.305 3.656 3.960 0.000 0.000 0.216 160 G HA3 -0.305 3.656 3.960 0.000 0.000 0.216 160 G C 1.587 176.535 174.900 0.080 0.000 1.162 160 G CA 0.407 45.544 45.100 0.061 0.000 0.777 160 G HN 0.340 nan 8.290 nan 0.000 0.539 161 F N 2.253 122.200 119.950 -0.005 0.000 2.134 161 F HA -0.049 4.478 4.527 0.001 0.000 0.299 161 F C 2.809 178.616 175.800 0.012 0.000 1.097 161 F CA 1.777 59.780 58.000 0.005 0.000 1.264 161 F CB -0.337 38.671 39.000 0.014 0.000 1.001 161 F HN 0.142 nan 8.300 nan 0.000 0.479 162 S N 0.420 116.053 115.700 -0.112 0.000 2.368 162 S HA -0.182 4.288 4.470 0.000 0.000 0.225 162 S C 1.911 176.392 174.600 -0.200 0.000 1.030 162 S CA 1.464 59.541 58.200 -0.204 0.000 0.999 162 S CB -0.301 62.878 63.200 -0.036 0.000 0.844 162 S HN 0.392 nan 8.310 nan 0.000 0.459 163 K N 0.863 121.192 120.400 -0.118 0.000 2.097 163 K HA -0.012 4.308 4.320 0.000 0.000 0.206 163 K C 2.525 179.049 176.600 -0.127 0.000 1.049 163 K CA 1.237 57.464 56.287 -0.099 0.000 0.933 163 K CB -0.284 32.184 32.500 -0.053 0.000 0.717 163 K HN 0.205 nan 8.250 nan 0.000 0.442 164 S N 1.073 116.683 115.700 -0.150 0.000 2.355 164 S HA -0.101 4.369 4.470 0.000 0.000 0.222 164 S C 1.901 176.379 174.600 -0.204 0.000 1.031 164 S CA 0.810 58.923 58.200 -0.144 0.000 0.993 164 S CB -0.154 62.982 63.200 -0.106 0.000 0.859 164 S HN 0.219 nan 8.310 nan 0.000 0.453 165 L N 1.877 122.878 121.223 -0.370 0.000 2.093 165 L HA 0.140 4.480 4.340 0.000 0.000 0.208 165 L C 2.436 179.175 176.870 -0.217 0.000 1.085 165 L CA 1.952 56.574 54.840 -0.362 0.000 0.755 165 L CB -1.120 40.551 42.059 -0.647 0.000 0.904 165 L HN 0.318 nan 8.230 nan 0.000 0.435 166 A N -0.236 122.463 122.820 -0.202 0.000 1.908 166 A HA -0.264 4.057 4.320 0.000 0.000 0.218 166 A C 2.426 179.940 177.584 -0.117 0.000 1.181 166 A CA 2.075 54.025 52.037 -0.144 0.000 0.627 166 A CB -0.571 18.352 19.000 -0.130 0.000 0.818 166 A HN 0.518 nan 8.150 nan 0.000 0.445 167 R N -0.906 119.529 120.500 -0.108 0.000 2.092 167 R HA -0.109 4.231 4.340 0.000 0.000 0.231 167 R C 2.302 178.560 176.300 -0.070 0.000 1.119 167 R CA 1.398 57.448 56.100 -0.083 0.000 0.970 167 R CB -0.265 29.993 30.300 -0.070 0.000 0.864 167 R HN 0.780 nan 8.270 nan 0.000 0.440 168 E N 0.614 120.769 120.200 -0.075 0.000 2.110 168 E HA -0.139 4.211 4.350 0.000 0.000 0.193 168 E C 1.433 178.004 176.600 -0.048 0.000 0.988 168 E CA 1.547 57.914 56.400 -0.054 0.000 0.804 168 E CB 0.314 29.982 29.700 -0.053 0.000 0.745 168 E HN 0.293 nan 8.360 nan 0.000 0.458 169 V N -2.979 116.897 119.914 -0.063 0.000 3.483 169 V HA 0.444 4.564 4.120 0.000 0.000 0.301 169 V C 1.699 177.759 176.094 -0.057 0.000 1.389 169 V CA 0.527 62.795 62.300 -0.053 0.000 1.101 169 V CB 0.363 32.152 31.823 -0.057 0.000 0.971 169 V HN 0.242 nan 8.190 nan 0.000 0.434 170 A N 2.201 124.982 122.820 -0.064 0.000 1.940 170 A HA -0.156 4.164 4.320 0.000 0.000 0.219 170 A C 2.469 180.028 177.584 -0.041 0.000 1.176 170 A CA 2.378 54.375 52.037 -0.066 0.000 0.631 170 A CB -0.888 18.063 19.000 -0.082 0.000 0.814 170 A HN 1.044 nan 8.150 nan 0.000 0.446 171 S N -1.273 114.410 115.700 -0.028 0.000 2.507 171 S HA -0.016 4.454 4.470 0.000 0.000 0.235 171 S C 1.393 175.990 174.600 -0.005 0.000 0.988 171 S CA 0.597 58.791 58.200 -0.010 0.000 0.944 171 S CB -0.135 63.062 63.200 -0.006 0.000 0.762 171 S HN 0.414 nan 8.310 nan 0.000 0.526 172 R N 0.962 121.454 120.500 -0.014 0.000 2.515 172 R HA 0.321 4.662 4.340 0.000 0.000 0.294 172 R C 1.243 177.536 176.300 -0.012 0.000 1.021 172 R CA 0.288 56.384 56.100 -0.006 0.000 1.081 172 R CB -0.522 29.774 30.300 -0.006 0.000 1.263 172 R HN 0.598 nan 8.270 nan 0.000 0.557 173 G N 1.413 110.199 108.800 -0.023 0.000 2.176 173 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 173 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 173 G C 0.089 174.909 174.900 -0.135 0.000 1.024 173 G CA 0.044 45.114 45.100 -0.050 0.000 0.755 173 G HN 0.323 nan 8.290 nan 0.000 0.507 174 I N 1.311 121.815 120.570 -0.111 0.000 2.404 174 I HA 0.528 4.698 4.170 0.000 0.000 0.293 174 I C 0.634 176.676 176.117 -0.125 0.000 0.992 174 I CA -0.448 60.771 61.300 -0.135 0.000 1.149 174 I CB 2.122 40.069 38.000 -0.089 0.000 1.315 174 I HN 0.239 nan 8.210 nan 0.000 0.446 175 T N 2.923 117.394 114.554 -0.139 0.000 2.855 175 T HA 0.734 5.085 4.350 0.000 0.000 0.281 175 T C -0.610 174.030 174.700 -0.101 0.000 1.007 175 T CA -0.723 61.306 62.100 -0.119 0.000 1.009 175 T CB 1.867 70.662 68.868 -0.122 0.000 0.983 175 T HN 0.220 nan 8.240 nan 0.000 0.455 176 V N 3.975 123.831 119.914 -0.097 0.000 2.443 176 V HA 0.553 4.673 4.120 0.000 0.000 0.293 176 V C -0.635 175.413 176.094 -0.075 0.000 1.021 176 V CA -0.861 61.388 62.300 -0.085 0.000 0.848 176 V CB 1.183 32.939 31.823 -0.112 0.000 0.998 176 V HN 0.942 nan 8.190 nan 0.000 0.424 177 N N 2.515 121.182 118.700 -0.055 0.000 2.509 177 N HA 0.765 5.505 4.740 0.000 0.000 0.280 177 N C -1.422 174.069 175.510 -0.032 0.000 1.306 177 N CA -0.457 52.566 53.050 -0.045 0.000 0.782 177 N CB 2.761 41.224 38.487 -0.041 0.000 1.493 177 N HN 0.333 nan 8.380 nan 0.000 0.498 178 V N 0.967 120.858 119.914 -0.039 0.000 2.709 178 V HA 0.445 4.565 4.120 0.000 0.000 0.308 178 V C -0.472 175.579 176.094 -0.071 0.000 1.062 178 V CA -0.750 61.522 62.300 -0.047 0.000 0.901 178 V CB 2.201 33.992 31.823 -0.053 0.000 1.003 178 V HN 0.336 nan 8.190 nan 0.000 0.425 179 V N 3.536 123.413 119.914 -0.063 0.000 2.384 179 V HA 0.730 4.850 4.120 0.000 0.000 0.287 179 V C 0.318 176.354 176.094 -0.098 0.000 1.020 179 V CA -0.446 61.813 62.300 -0.069 0.000 0.850 179 V CB 1.688 33.498 31.823 -0.023 0.000 0.987 179 V HN 0.990 nan 8.190 nan 0.000 0.436 180 A N 8.263 130.985 122.820 -0.163 0.000 2.412 180 A HA 0.756 5.077 4.320 0.000 0.000 0.334 180 A C -2.375 175.172 177.584 -0.062 0.000 1.419 180 A CA -1.557 50.393 52.037 -0.146 0.000 0.930 180 A CB 0.409 19.244 19.000 -0.277 0.000 1.149 180 A HN 0.582 nan 8.150 nan 0.000 0.515 181 P HA 0.309 nan 4.420 nan 0.000 0.274 181 P C 0.534 177.802 177.300 -0.053 0.000 1.237 181 P CA 0.224 63.306 63.100 -0.031 0.000 0.793 181 P CB 1.669 33.347 31.700 -0.038 0.000 0.977 182 G N 1.000 109.778 108.800 -0.038 0.000 3.365 182 G HA2 0.352 4.312 3.960 0.000 0.000 0.185 182 G HA3 0.352 4.312 3.960 0.000 0.000 0.185 182 G C -0.803 173.992 174.900 -0.175 0.000 1.565 182 G CA -0.579 44.459 45.100 -0.103 0.000 0.984 182 G HN 0.365 nan 8.290 nan 0.000 0.604 183 F N 0.386 120.337 119.950 0.003 0.000 2.444 183 F HA 0.462 4.989 4.527 0.000 0.000 0.360 183 F C -0.084 175.712 175.800 -0.007 0.000 1.106 183 F CA -0.127 57.870 58.000 -0.006 0.000 1.170 183 F CB 1.187 40.184 39.000 -0.006 0.000 1.113 183 F HN -0.136 nan 8.300 nan 0.000 0.521 184 I N 2.836 123.484 120.570 0.131 0.000 2.433 184 I HA 0.181 4.351 4.170 0.000 0.000 0.292 184 I C -0.112 176.046 176.117 0.069 0.000 1.001 184 I CA -1.065 60.280 61.300 0.074 0.000 1.119 184 I CB 1.582 39.596 38.000 0.023 0.000 1.289 184 I HN 0.384 nan 8.210 nan 0.000 0.438 185 E N 4.106 124.336 120.200 0.051 0.000 2.493 185 E HA 0.260 4.611 4.350 0.000 0.000 0.255 185 E C -0.268 176.344 176.600 0.020 0.000 0.999 185 E CA 0.386 56.806 56.400 0.034 0.000 0.934 185 E CB 0.314 30.026 29.700 0.019 0.000 0.940 185 E HN 0.695 nan 8.360 nan 0.000 0.473 192 L N 2.313 123.533 121.223 -0.004 0.000 2.498 192 L HA 0.232 4.572 4.340 0.000 0.000 0.293 192 L C 1.459 178.323 176.870 -0.011 0.000 1.271 192 L CA 1.111 55.947 54.840 -0.007 0.000 0.831 192 L CB -0.318 41.734 42.059 -0.011 0.000 1.091 192 L HN 0.745 nan 8.230 nan 0.000 0.535 193 S N -0.433 115.261 115.700 -0.011 0.000 2.617 193 S HA 0.180 4.651 4.470 0.000 0.000 0.269 193 S C 0.738 175.327 174.600 -0.019 0.000 1.292 193 S CA -0.663 57.529 58.200 -0.012 0.000 1.010 193 S CB 0.745 63.939 63.200 -0.010 0.000 0.944 193 S HN 0.551 nan 8.310 nan 0.000 0.536 194 D N 0.951 121.340 120.400 -0.018 0.000 2.158 194 D HA -0.167 4.473 4.640 0.000 0.000 0.197 194 D C 1.309 177.592 176.300 -0.028 0.000 0.995 194 D CA 1.788 55.775 54.000 -0.023 0.000 0.846 194 D CB -0.394 40.394 40.800 -0.019 0.000 0.941 194 D HN 0.828 nan 8.370 nan 0.000 0.456 195 D N 0.234 120.620 120.400 -0.023 0.000 2.149 195 D HA -0.110 4.531 4.640 0.000 0.000 0.201 195 D C 1.966 178.247 176.300 -0.031 0.000 0.972 195 D CA 0.975 54.961 54.000 -0.024 0.000 0.835 195 D CB 0.120 40.910 40.800 -0.017 0.000 0.966 195 D HN 0.203 nan 8.370 nan 0.000 0.476 196 Q N -0.366 119.416 119.800 -0.030 0.000 2.049 196 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 196 Q C 2.351 178.314 176.000 -0.062 0.000 0.971 196 Q CA 0.736 56.518 55.803 -0.035 0.000 0.833 196 Q CB -0.065 28.660 28.738 -0.022 0.000 0.896 196 Q HN 0.184 nan 8.270 nan 0.000 0.434 197 R N 0.484 120.947 120.500 -0.061 0.000 2.105 197 R HA -0.154 4.186 4.340 0.000 0.000 0.239 197 R C 2.146 178.383 176.300 -0.104 0.000 1.135 197 R CA 1.264 57.313 56.100 -0.084 0.000 0.967 197 R CB -0.217 30.048 30.300 -0.059 0.000 0.861 197 R HN 0.252 nan 8.270 nan 0.000 0.442 198 A N 0.022 122.796 122.820 -0.077 0.000 1.902 198 A HA -0.065 4.255 4.320 0.000 0.000 0.217 198 A C 2.307 179.838 177.584 -0.090 0.000 1.181 198 A CA 1.629 53.622 52.037 -0.073 0.000 0.623 198 A CB -1.072 17.899 19.000 -0.049 0.000 0.818 198 A HN 0.560 nan 8.150 nan 0.000 0.443 199 G N -0.078 108.670 108.800 -0.086 0.000 2.422 199 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 199 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 199 G C 1.511 176.321 174.900 -0.150 0.000 1.146 199 G CA 1.137 46.185 45.100 -0.087 0.000 0.769 199 G HN 0.486 nan 8.290 nan 0.000 0.547 200 I N 0.255 120.681 120.570 -0.239 0.000 2.193 200 I HA -0.071 4.099 4.170 0.000 0.000 0.240 200 I C 2.658 178.511 176.117 -0.440 0.000 1.084 200 I CA 0.610 61.609 61.300 -0.502 0.000 1.365 200 I CB -0.261 37.368 38.000 -0.618 0.000 1.064 200 I HN 0.092 nan 8.210 nan 0.000 0.410 201 L N 0.776 121.834 121.223 -0.276 0.000 2.129 201 L HA -0.232 4.109 4.340 0.000 0.000 0.212 201 L C 2.704 179.502 176.870 -0.121 0.000 1.087 201 L CA 1.211 55.945 54.840 -0.176 0.000 0.757 201 L CB -0.804 41.187 42.059 -0.113 0.000 0.896 201 L HN 0.278 nan 8.230 nan 0.000 0.434 202 A N -0.627 122.127 122.820 -0.111 0.000 2.121 202 A HA -0.177 4.143 4.320 0.000 0.000 0.218 202 A C 2.122 179.678 177.584 -0.047 0.000 1.154 202 A CA 1.124 53.122 52.037 -0.064 0.000 0.679 202 A CB -0.258 18.710 19.000 -0.052 0.000 0.795 202 A HN 0.528 nan 8.150 nan 0.000 0.458 203 Q N -0.802 118.957 119.800 -0.069 0.000 2.392 203 Q HA 0.158 4.499 4.340 0.000 0.000 0.203 203 Q C -0.636 175.392 176.000 0.046 0.000 0.917 203 Q CA 0.120 55.925 55.803 0.004 0.000 0.939 203 Q CB 0.600 29.370 28.738 0.054 0.000 1.063 203 Q HN 0.395 nan 8.270 nan 0.000 0.516 204 V N 1.932 121.849 119.914 0.005 0.000 2.334 204 V HA 0.138 4.258 4.120 0.000 0.000 0.281 204 V C -1.869 174.235 176.094 0.017 0.000 1.016 204 V CA -1.388 60.938 62.300 0.042 0.000 0.832 204 V CB 1.432 33.283 31.823 0.047 0.000 0.999 204 V HN -0.015 nan 8.190 nan 0.000 0.439 205 P HA -0.179 nan 4.420 nan 0.000 0.216 205 P C 1.619 178.924 177.300 0.008 0.000 1.150 205 P CA 1.675 64.781 63.100 0.011 0.000 0.843 205 P CB 0.306 32.013 31.700 0.012 0.000 0.787 206 A N -0.782 122.047 122.820 0.015 0.000 1.978 206 A HA 0.108 4.428 4.320 0.000 0.000 0.220 206 A C 1.952 179.538 177.584 0.003 0.000 1.170 206 A CA 1.813 53.857 52.037 0.012 0.000 0.636 206 A CB -1.552 17.461 19.000 0.021 0.000 0.810 206 A HN 0.292 nan 8.150 nan 0.000 0.448 207 G N -1.326 107.473 108.800 -0.003 0.000 2.157 207 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 207 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 207 G C 0.198 175.087 174.900 -0.019 0.000 0.979 207 G CA 0.789 45.880 45.100 -0.016 0.000 0.650 207 G HN 1.312 nan 8.290 nan 0.000 0.529 208 R N -1.269 119.226 120.500 -0.009 0.000 2.795 208 R HA 0.819 5.160 4.340 0.000 0.000 0.268 208 R C -0.611 175.694 176.300 0.009 0.000 1.041 208 R CA -1.266 54.830 56.100 -0.007 0.000 0.927 208 R CB 0.872 31.172 30.300 -0.000 0.000 1.235 208 R HN 0.146 nan 8.270 nan 0.000 0.463 209 L N 0.693 121.924 121.223 0.015 0.000 2.399 209 L HA 0.537 4.878 4.340 0.000 0.000 0.265 209 L C 0.832 177.730 176.870 0.048 0.000 1.089 209 L CA -0.758 54.112 54.840 0.050 0.000 0.802 209 L CB 1.441 43.528 42.059 0.047 0.000 1.180 209 L HN 0.916 nan 8.230 nan 0.000 0.454 210 G N 0.027 108.866 108.800 0.065 0.000 2.476 210 G HA2 0.503 4.463 3.960 0.000 0.000 0.286 210 G HA3 0.503 4.463 3.960 0.000 0.000 0.286 210 G C -0.183 174.735 174.900 0.031 0.000 1.177 210 G CA -0.289 44.838 45.100 0.044 0.000 0.870 210 G HN 0.735 nan 8.290 nan 0.000 0.528 211 G N -1.245 107.567 108.800 0.019 0.000 2.412 211 G HA2 0.533 4.494 3.960 0.000 0.000 0.318 211 G HA3 0.533 4.494 3.960 0.000 0.000 0.318 211 G C 1.058 175.962 174.900 0.006 0.000 1.146 211 G CA 0.436 45.542 45.100 0.010 0.000 0.882 211 G HN 0.974 nan 8.290 nan 0.000 0.501 212 A N 0.466 123.285 122.820 -0.002 0.000 1.940 212 A HA -0.144 4.176 4.320 0.000 0.000 0.219 212 A C 2.207 179.787 177.584 -0.007 0.000 1.176 212 A CA 2.217 54.249 52.037 -0.009 0.000 0.631 212 A CB -0.418 18.570 19.000 -0.021 0.000 0.814 212 A HN 0.601 nan 8.150 nan 0.000 0.446 213 Q N 0.238 120.035 119.800 -0.006 0.000 2.226 213 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 213 Q C 1.719 177.726 176.000 0.011 0.000 0.975 213 Q CA 2.021 57.823 55.803 -0.000 0.000 0.866 213 Q CB -0.381 28.356 28.738 -0.002 0.000 0.915 213 Q HN 0.780 nan 8.270 nan 0.000 0.440 214 E N -0.788 119.419 120.200 0.012 0.000 2.150 214 E HA -0.142 4.208 4.350 0.000 0.000 0.193 214 E C 1.567 178.180 176.600 0.023 0.000 0.985 214 E CA 0.878 57.289 56.400 0.017 0.000 0.814 214 E CB -0.003 29.707 29.700 0.017 0.000 0.752 214 E HN 0.331 nan 8.360 nan 0.000 0.466 215 I N 1.114 121.695 120.570 0.017 0.000 2.353 215 I HA -0.154 4.016 4.170 0.000 0.000 0.248 215 I C 2.300 178.432 176.117 0.025 0.000 1.119 215 I CA 0.870 62.181 61.300 0.017 0.000 1.417 215 I CB -0.539 37.464 38.000 0.004 0.000 1.078 215 I HN -0.011 nan 8.210 nan 0.000 0.421 216 A N 0.454 123.286 122.820 0.020 0.000 1.933 216 A HA -0.193 4.128 4.320 0.000 0.000 0.218 216 A C 2.107 179.725 177.584 0.056 0.000 1.175 216 A CA 1.730 53.782 52.037 0.025 0.000 0.628 216 A CB -0.686 18.321 19.000 0.011 0.000 0.814 216 A HN 0.428 nan 8.150 nan 0.000 0.444 217 N N 0.548 119.283 118.700 0.060 0.000 2.142 217 N HA -0.094 4.646 4.740 0.000 0.000 0.186 217 N C 1.884 177.473 175.510 0.131 0.000 1.023 217 N CA 1.544 54.645 53.050 0.087 0.000 0.852 217 N CB -0.563 37.958 38.487 0.056 0.000 0.998 217 N HN 0.471 nan 8.380 nan 0.000 0.424 218 A N 0.757 123.642 122.820 0.109 0.000 1.898 218 A HA -0.050 4.271 4.320 0.000 0.000 0.216 218 A C 2.521 180.216 177.584 0.184 0.000 1.181 218 A CA 1.153 53.283 52.037 0.155 0.000 0.620 218 A CB -0.718 18.341 19.000 0.097 0.000 0.819 218 A HN 0.093 nan 8.150 nan 0.000 0.442 219 V N -0.050 119.930 119.914 0.110 0.000 2.295 219 V HA -0.247 3.873 4.120 0.000 0.000 0.246 219 V C 3.072 179.230 176.094 0.108 0.000 1.049 219 V CA 1.916 64.261 62.300 0.075 0.000 1.024 219 V CB -1.272 30.566 31.823 0.026 0.000 0.648 219 V HN 0.608 nan 8.190 nan 0.000 0.447 220 A N -0.293 122.616 122.820 0.148 0.000 1.940 220 A HA -0.273 4.047 4.320 0.000 0.000 0.219 220 A C 2.116 179.901 177.584 0.335 0.000 1.176 220 A CA 2.218 54.409 52.037 0.256 0.000 0.631 220 A CB -0.730 18.429 19.000 0.265 0.000 0.814 220 A HN 0.556 nan 8.150 nan 0.000 0.446 221 F N 0.591 120.623 119.950 0.136 0.000 2.075 221 F HA -0.108 4.419 4.527 0.000 0.000 0.297 221 F C 1.836 177.696 175.800 0.100 0.000 1.113 221 F CA 1.720 59.779 58.000 0.099 0.000 1.218 221 F CB -0.472 38.563 39.000 0.059 0.000 0.984 221 F HN 0.129 nan 8.300 nan 0.000 0.472 222 L N 0.005 121.122 121.223 -0.177 0.000 2.191 222 L HA -0.136 4.205 4.340 0.000 0.000 0.212 222 L C 2.623 179.404 176.870 -0.149 0.000 1.103 222 L CA 1.002 55.677 54.840 -0.274 0.000 0.769 222 L CB -1.033 40.986 42.059 -0.067 0.000 0.908 222 L HN 0.290 nan 8.230 nan 0.000 0.438 223 A N -0.465 122.363 122.820 0.012 0.000 2.067 223 A HA -0.011 4.309 4.320 0.000 0.000 0.217 223 A C 1.541 179.285 177.584 0.268 0.000 1.156 223 A CA 0.689 52.804 52.037 0.130 0.000 0.683 223 A CB -0.322 18.754 19.000 0.128 0.000 0.808 223 A HN 0.452 nan 8.150 nan 0.000 0.455 224 S N -0.285 115.501 115.700 0.143 0.000 2.624 224 S HA 0.151 4.621 4.470 0.000 0.000 0.263 224 S C 0.299 174.864 174.600 -0.058 0.000 1.287 224 S CA -0.026 58.154 58.200 -0.034 0.000 0.990 224 S CB 0.550 63.644 63.200 -0.177 0.000 0.950 224 S HN 0.297 nan 8.310 nan 0.000 0.561 225 D N 0.409 120.776 120.400 -0.055 0.000 2.310 225 D HA -0.039 4.601 4.640 0.000 0.000 0.212 225 D C 1.388 177.666 176.300 -0.036 0.000 0.965 225 D CA 0.844 54.846 54.000 0.003 0.000 0.879 225 D CB -0.173 40.629 40.800 0.003 0.000 0.921 225 D HN 0.724 nan 8.370 nan 0.000 0.510 226 E N -0.012 120.144 120.200 -0.075 0.000 2.472 226 E HA -0.001 4.349 4.350 0.000 0.000 0.200 226 E C 0.781 177.311 176.600 -0.117 0.000 1.046 226 E CA 0.155 56.535 56.400 -0.032 0.000 0.871 226 E CB 0.235 29.979 29.700 0.073 0.000 0.806 226 E HN 0.094 nan 8.360 nan 0.000 0.533 227 A N -0.023 122.636 122.820 -0.269 0.000 2.643 227 A HA 0.502 4.822 4.320 0.000 0.000 0.295 227 A C 1.378 178.883 177.584 -0.132 0.000 1.065 227 A CA 0.156 51.995 52.037 -0.331 0.000 0.986 227 A CB 0.340 18.882 19.000 -0.763 0.000 1.212 227 A HN 0.175 nan 8.150 nan 0.000 0.516 228 A N -1.002 121.794 122.820 -0.039 0.000 2.067 228 A HA -0.056 4.264 4.320 0.000 0.000 0.219 228 A C 1.474 179.112 177.584 0.089 0.000 1.158 228 A CA 1.380 53.422 52.037 0.008 0.000 0.661 228 A CB -0.448 18.578 19.000 0.043 0.000 0.801 228 A HN 0.647 nan 8.150 nan 0.000 0.452 229 Y N -0.412 119.860 120.300 -0.047 0.000 2.468 229 Y HA 0.427 4.978 4.550 0.000 0.000 0.268 229 Y C 0.069 175.954 175.900 -0.024 0.000 1.177 229 Y CA -1.122 56.962 58.100 -0.027 0.000 1.265 229 Y CB 0.097 38.554 38.460 -0.006 0.000 1.103 229 Y HN 0.132 nan 8.280 nan 0.000 0.522 230 I N 0.690 121.249 120.570 -0.019 0.000 2.330 230 I HA 0.295 4.466 4.170 0.000 0.000 0.289 230 I C -0.018 176.040 176.117 -0.099 0.000 1.001 230 I CA -0.220 61.046 61.300 -0.056 0.000 1.193 230 I CB 1.366 39.360 38.000 -0.010 0.000 1.345 230 I HN -0.113 nan 8.210 nan 0.000 0.461 231 T N 3.438 117.918 114.554 -0.122 0.000 2.932 231 T HA 0.531 4.881 4.350 0.000 0.000 0.318 231 T C 0.352 174.990 174.700 -0.102 0.000 1.265 231 T CA 0.300 62.331 62.100 -0.115 0.000 1.036 231 T CB 1.494 70.280 68.868 -0.136 0.000 1.209 231 T HN 0.935 nan 8.240 nan 0.000 0.484 232 G N 2.422 111.169 108.800 -0.089 0.000 2.153 232 G HA2 -0.177 3.783 3.960 0.000 0.000 0.252 232 G HA3 -0.177 3.783 3.960 0.000 0.000 0.252 232 G C -0.135 174.734 174.900 -0.052 0.000 0.994 232 G CA 0.760 45.814 45.100 -0.078 0.000 0.698 232 G HN 0.864 nan 8.290 nan 0.000 0.521 233 E N 0.246 120.420 120.200 -0.044 0.000 2.214 233 E HA 0.707 5.057 4.350 0.000 0.000 0.274 233 E C -0.096 176.488 176.600 -0.027 0.000 0.977 233 E CA -0.305 56.084 56.400 -0.020 0.000 0.827 233 E CB 0.997 30.696 29.700 -0.001 0.000 1.130 233 E HN 0.035 nan 8.360 nan 0.000 0.394 234 T N 4.483 119.021 114.554 -0.026 0.000 2.821 234 T HA 0.305 4.655 4.350 0.000 0.000 0.307 234 T C -0.980 173.641 174.700 -0.131 0.000 1.034 234 T CA -0.545 61.490 62.100 -0.108 0.000 0.953 234 T CB 0.132 68.918 68.868 -0.136 0.000 0.968 234 T HN 0.339 nan 8.240 nan 0.000 0.462 235 L N 5.530 126.686 121.223 -0.112 0.000 2.261 235 L HA 0.401 4.741 4.340 0.000 0.000 0.289 235 L C -0.503 176.301 176.870 -0.111 0.000 1.059 235 L CA -0.346 54.474 54.840 -0.034 0.000 0.816 235 L CB -0.331 41.751 42.059 0.039 0.000 1.191 235 L HN 0.584 nan 8.230 nan 0.000 0.431 236 H N 3.433 122.515 119.070 0.021 0.000 2.580 236 H HA 0.475 5.032 4.556 0.000 0.000 0.322 236 H C -0.428 174.908 175.328 0.013 0.000 1.082 236 H CA -0.324 55.731 56.048 0.011 0.000 1.383 236 H CB 1.173 30.940 29.762 0.008 0.000 1.450 236 H HN 0.361 nan 8.280 nan 0.000 0.505 237 V N 4.292 124.269 119.914 0.104 0.000 2.315 237 V HA 0.150 4.271 4.120 0.000 0.000 0.265 237 V C 0.281 176.415 176.094 0.067 0.000 1.019 237 V CA -0.518 61.824 62.300 0.069 0.000 0.824 237 V CB -0.173 31.674 31.823 0.040 0.000 1.072 237 V HN 1.050 nan 8.190 nan 0.000 0.448 238 N N 1.906 120.654 118.700 0.081 0.000 2.142 238 N HA 0.201 4.941 4.740 0.000 0.000 0.233 238 N C 1.034 176.593 175.510 0.082 0.000 1.335 238 N CA 0.071 53.168 53.050 0.079 0.000 0.837 238 N CB 1.409 39.944 38.487 0.079 0.000 1.238 238 N HN 0.665 nan 8.380 nan 0.000 0.501 239 G N 0.905 109.742 108.800 0.062 0.000 2.249 239 G HA2 -0.161 3.799 3.960 0.000 0.000 0.273 239 G HA3 -0.161 3.799 3.960 0.000 0.000 0.273 239 G C 0.929 175.854 174.900 0.042 0.000 1.036 239 G CA 0.339 45.469 45.100 0.050 0.000 0.824 239 G HN 1.225 nan 8.290 nan 0.000 0.504 240 G N -1.412 107.409 108.800 0.034 0.000 2.147 240 G HA2 -0.219 3.742 3.960 0.000 0.000 0.244 240 G HA3 -0.219 3.742 3.960 0.000 0.000 0.244 240 G C 0.562 175.474 174.900 0.020 0.000 1.005 240 G CA 1.237 46.347 45.100 0.016 0.000 0.713 240 G HN 1.478 nan 8.290 nan 0.000 0.515 241 M N 0.000 119.625 119.600 0.041 0.000 2.572 241 M HA 0.000 4.480 4.480 0.000 0.000 0.227 241 M CA 0.000 55.336 55.300 0.060 0.000 0.988 241 M CB 0.000 32.666 32.600 0.109 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411