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 2vc1_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 L N 2.737 123.958 121.223 -0.004 0.000 2.440 5 L HA 0.315 4.651 4.340 -0.006 0.000 0.261 5 L C -0.319 176.549 176.870 -0.005 0.000 1.382 5 L CA -0.017 54.820 54.840 -0.005 0.000 0.871 5 L CB 1.232 43.286 42.059 -0.010 0.000 1.052 5 L HN 0.873 nan 8.230 nan 0.000 0.509 6 D N 0.344 120.743 120.400 -0.002 0.000 2.661 6 D HA -0.145 4.492 4.640 -0.006 0.000 0.244 6 D C 0.943 177.242 176.300 -0.002 0.000 1.196 6 D CA 0.671 54.671 54.000 -0.001 0.000 0.881 6 D CB 0.809 41.609 40.800 0.001 0.000 1.141 6 D HN 0.606 nan 8.370 nan 0.000 0.530 7 D N 3.314 123.712 120.400 -0.003 0.000 2.370 7 D HA -0.122 4.515 4.640 -0.006 0.000 0.256 7 D C 1.140 177.440 176.300 -0.001 0.000 1.197 7 D CA -0.053 53.944 54.000 -0.004 0.000 0.922 7 D CB 0.052 40.848 40.800 -0.006 0.000 0.911 7 D HN 0.375 nan 8.370 nan 0.000 0.517 8 I N 1.156 121.727 120.570 0.001 0.000 2.233 8 I HA -0.163 4.004 4.170 -0.006 0.000 0.243 8 I C 1.480 177.600 176.117 0.005 0.000 1.093 8 I CA 0.876 62.178 61.300 0.004 0.000 1.380 8 I CB -0.881 37.122 38.000 0.005 0.000 1.067 8 I HN 0.054 nan 8.210 nan 0.000 0.413 9 D N 0.955 121.358 120.400 0.004 0.000 2.158 9 D HA -0.199 4.437 4.640 -0.006 0.000 0.197 9 D C 2.304 178.605 176.300 0.001 0.000 0.995 9 D CA 1.089 55.092 54.000 0.005 0.000 0.846 9 D CB -0.288 40.514 40.800 0.004 0.000 0.941 9 D HN 0.319 nan 8.370 nan 0.000 0.456 10 R N 0.227 120.724 120.500 -0.005 0.000 2.096 10 R HA -0.105 4.231 4.340 -0.006 0.000 0.240 10 R C 2.516 178.813 176.300 -0.005 0.000 1.139 10 R CA 1.078 57.170 56.100 -0.013 0.000 0.952 10 R CB -0.382 29.906 30.300 -0.020 0.000 0.854 10 R HN 0.309 nan 8.270 nan 0.000 0.436 11 I N 0.877 121.448 120.570 0.001 0.000 2.394 11 I HA -0.243 3.923 4.170 -0.006 0.000 0.251 11 I C 2.343 178.468 176.117 0.013 0.000 1.136 11 I CA 1.102 62.405 61.300 0.006 0.000 1.425 11 I CB -0.562 37.442 38.000 0.007 0.000 1.079 11 I HN 0.179 nan 8.210 nan 0.000 0.425 12 L N 1.048 122.280 121.223 0.015 0.000 1.989 12 L HA -0.201 4.135 4.340 -0.006 0.000 0.211 12 L C 2.875 179.765 176.870 0.033 0.000 1.071 12 L CA 1.864 56.720 54.840 0.026 0.000 0.749 12 L CB -0.786 41.289 42.059 0.027 0.000 0.890 12 L HN 0.287 nan 8.230 nan 0.000 0.431 13 V N -2.449 117.478 119.914 0.022 0.000 2.548 13 V HA -0.176 3.941 4.120 -0.006 0.000 0.249 13 V C 2.458 178.562 176.094 0.017 0.000 1.055 13 V CA 1.120 63.432 62.300 0.019 0.000 1.065 13 V CB -0.693 31.131 31.823 0.002 0.000 0.681 13 V HN 0.347 nan 8.190 nan 0.000 0.462 14 R N 0.048 120.554 120.500 0.010 0.000 2.081 14 R HA -0.134 4.203 4.340 -0.006 0.000 0.235 14 R C 2.407 178.723 176.300 0.028 0.000 1.131 14 R CA 1.916 58.025 56.100 0.014 0.000 0.960 14 R CB -0.364 29.943 30.300 0.011 0.000 0.856 14 R HN 0.492 nan 8.270 nan 0.000 0.436 15 E N 0.762 120.979 120.200 0.030 0.000 2.047 15 E HA -0.085 4.262 4.350 -0.006 0.000 0.191 15 E C 1.872 178.502 176.600 0.050 0.000 0.987 15 E CA 1.024 57.445 56.400 0.035 0.000 0.799 15 E CB -0.142 29.577 29.700 0.031 0.000 0.752 15 E HN 0.225 nan 8.360 nan 0.000 0.449 16 L N -0.327 120.936 121.223 0.066 0.000 2.201 16 L HA -0.089 4.248 4.340 -0.006 0.000 0.212 16 L C 2.173 179.100 176.870 0.095 0.000 1.105 16 L CA 0.886 55.791 54.840 0.107 0.000 0.775 16 L CB -0.390 41.760 42.059 0.151 0.000 0.913 16 L HN 0.137 nan 8.230 nan 0.000 0.440 17 A N -0.033 122.823 122.820 0.060 0.000 1.872 17 A HA -0.076 4.240 4.320 -0.006 0.000 0.214 17 A C 2.464 180.081 177.584 0.054 0.000 1.187 17 A CA 1.460 53.527 52.037 0.049 0.000 0.614 17 A CB -0.496 18.525 19.000 0.036 0.000 0.826 17 A HN 0.367 nan 8.150 nan 0.000 0.442 18 A N -1.629 121.221 122.820 0.049 0.000 2.014 18 A HA 0.076 4.392 4.320 -0.006 0.000 0.218 18 A C 0.757 178.369 177.584 0.047 0.000 1.163 18 A CA 1.427 53.490 52.037 0.044 0.000 0.652 18 A CB -0.000 19.021 19.000 0.036 0.000 0.808 18 A HN 0.339 nan 8.150 nan 0.000 0.449 19 D N -1.612 118.821 120.400 0.054 0.000 2.346 19 D HA 0.395 5.032 4.640 -0.006 0.000 0.255 19 D C 0.947 177.292 176.300 0.073 0.000 1.276 19 D CA 0.317 54.349 54.000 0.053 0.000 0.941 19 D CB 0.739 41.561 40.800 0.036 0.000 1.199 19 D HN 0.043 nan 8.370 nan 0.000 0.537 20 G N 1.753 110.612 108.800 0.097 0.000 2.509 20 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.218 20 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.218 20 G C 1.321 176.256 174.900 0.058 0.000 1.124 20 G CA 0.281 45.475 45.100 0.157 0.000 0.776 20 G HN 0.343 nan 8.290 nan 0.000 0.547 21 R N -0.079 120.432 120.500 0.018 0.000 2.334 21 R HA 0.389 4.726 4.340 -0.006 0.000 0.212 21 R C 1.297 177.581 176.300 -0.027 0.000 0.897 21 R CA 0.152 56.235 56.100 -0.028 0.000 1.056 21 R CB 0.293 30.583 30.300 -0.016 0.000 1.046 21 R HN 0.251 nan 8.270 nan 0.000 0.513 22 A N 1.841 124.658 122.820 -0.004 0.000 2.622 22 A HA -0.061 4.255 4.320 -0.006 0.000 0.235 22 A C 0.210 177.780 177.584 -0.024 0.000 1.013 22 A CA 0.656 52.691 52.037 -0.004 0.000 0.765 22 A CB -0.026 nan 19.000 nan 0.000 0.921 22 A HN 0.241 nan 8.150 nan 0.000 0.506 23 T N 2.872 117.413 114.554 -0.021 0.000 2.902 23 T HA 0.461 4.807 4.350 -0.006 0.000 0.283 23 T C 1.308 175.994 174.700 -0.025 0.000 1.009 23 T CA -0.409 61.673 62.100 -0.031 0.000 1.051 23 T CB 1.022 69.875 68.868 -0.025 0.000 0.999 23 T HN 0.420 nan 8.240 nan 0.000 0.474 24 L N 1.612 122.816 121.223 -0.032 0.000 2.129 24 L HA -0.112 4.224 4.340 -0.006 0.000 0.212 24 L C 2.691 179.554 176.870 -0.012 0.000 1.087 24 L CA 1.516 56.343 54.840 -0.022 0.000 0.757 24 L CB -1.490 40.554 42.059 -0.025 0.000 0.896 24 L HN 0.835 nan 8.230 nan 0.000 0.434 25 S N 0.800 116.492 115.700 -0.014 0.000 2.499 25 S HA -0.283 4.183 4.470 -0.006 0.000 0.206 25 S C 2.229 176.826 174.600 -0.006 0.000 1.165 25 S CA 1.905 60.100 58.200 -0.009 0.000 1.503 25 S CB -0.799 62.395 63.200 -0.010 0.000 1.004 25 S HN 0.435 nan 8.310 nan 0.000 0.385 26 E N 1.114 121.311 120.200 -0.005 0.000 2.324 26 E HA -0.168 4.179 4.350 -0.006 0.000 0.205 26 E C 1.974 178.575 176.600 0.001 0.000 1.031 26 E CA 1.678 58.077 56.400 -0.002 0.000 0.836 26 E CB -1.275 28.424 29.700 -0.002 0.000 0.742 26 E HN 0.604 nan 8.360 nan 0.000 0.491 27 L N -0.615 120.609 121.223 0.001 0.000 1.921 27 L HA -0.131 4.206 4.340 -0.006 0.000 0.219 27 L C 3.141 180.015 176.870 0.006 0.000 1.081 27 L CA 1.453 56.296 54.840 0.006 0.000 0.771 27 L CB -0.844 41.219 42.059 0.007 0.000 0.888 27 L HN 0.491 nan 8.230 nan 0.000 0.433 28 A N -0.024 122.798 122.820 0.004 0.000 2.004 28 A HA -0.403 3.914 4.320 -0.006 0.000 0.229 28 A C 2.253 179.840 177.584 0.004 0.000 1.455 28 A CA 3.456 55.495 52.037 0.004 0.000 0.709 28 A CB -1.628 17.373 19.000 0.002 0.000 0.835 28 A HN 0.707 nan 8.150 nan 0.000 0.514 29 T N -2.770 111.786 114.554 0.003 0.000 2.668 29 T HA -0.027 4.319 4.350 -0.006 0.000 0.258 29 T C 2.163 176.865 174.700 0.004 0.000 1.051 29 T CA 2.849 64.951 62.100 0.003 0.000 1.155 29 T CB -1.052 67.817 68.868 0.002 0.000 0.864 29 T HN 0.969 nan 8.240 nan 0.000 0.413 30 R N 1.673 122.176 120.500 0.005 0.000 2.228 30 R HA 0.092 4.428 4.340 -0.006 0.000 0.259 30 R C 2.475 178.780 176.300 0.007 0.000 1.183 30 R CA 2.247 58.351 56.100 0.007 0.000 1.002 30 R CB -1.831 28.474 30.300 0.009 0.000 0.879 30 R HN 0.940 nan 8.270 nan 0.000 0.467 31 A N -1.637 121.187 122.820 0.007 0.000 2.430 31 A HA 0.503 4.819 4.320 -0.006 0.000 0.243 31 A C 1.990 179.577 177.584 0.006 0.000 1.254 31 A CA 0.940 52.981 52.037 0.007 0.000 0.914 31 A CB -0.355 18.650 19.000 0.009 0.000 0.998 31 A HN 1.764 nan 8.150 nan 0.000 0.515 32 G N -0.368 108.435 108.800 0.005 0.000 2.296 32 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.282 32 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.282 32 G C 0.151 175.053 174.900 0.004 0.000 1.014 32 G CA 1.083 46.185 45.100 0.004 0.000 0.812 32 G HN 0.500 nan 8.290 nan 0.000 0.508 33 L N -0.566 120.659 121.223 0.004 0.000 2.267 33 L HA 0.737 5.073 4.340 -0.006 0.000 0.264 33 L C 1.259 178.131 176.870 0.003 0.000 1.021 33 L CA -0.430 54.413 54.840 0.004 0.000 0.861 33 L CB 1.619 43.681 42.059 0.005 0.000 1.443 33 L HN 0.352 nan 8.230 nan 0.000 0.475 34 S N -0.995 114.707 115.700 0.003 0.000 2.610 34 S HA 0.174 4.641 4.470 -0.006 0.000 0.273 34 S C 0.984 175.585 174.600 0.002 0.000 1.274 34 S CA -0.728 57.474 58.200 0.002 0.000 1.023 34 S CB 1.462 64.663 63.200 0.002 0.000 0.962 34 S HN 0.377 nan 8.310 nan 0.000 0.523 35 V N 1.411 121.325 119.914 0.000 0.000 2.636 35 V HA -0.148 3.968 4.120 -0.006 0.000 0.258 35 V C 1.982 178.075 176.094 -0.001 0.000 1.092 35 V CA 2.086 64.385 62.300 -0.001 0.000 1.110 35 V CB -1.812 30.009 31.823 -0.003 0.000 0.685 35 V HN 0.859 nan 8.190 nan 0.000 0.481 36 S N -0.398 115.302 115.700 0.001 0.000 2.566 36 S HA 0.338 4.805 4.470 -0.006 0.000 0.234 36 S C 2.238 176.840 174.600 0.003 0.000 1.075 36 S CA 0.643 58.844 58.200 0.001 0.000 0.926 36 S CB 0.072 63.273 63.200 0.001 0.000 0.811 36 S HN 0.641 nan 8.310 nan 0.000 0.518 37 A N 1.658 124.480 122.820 0.004 0.000 1.884 37 A HA -0.125 4.192 4.320 -0.006 0.000 0.219 37 A C 2.247 179.835 177.584 0.007 0.000 1.197 37 A CA 1.972 54.012 52.037 0.005 0.000 0.637 37 A CB -1.180 17.823 19.000 0.005 0.000 0.827 37 A HN 0.316 nan 8.150 nan 0.000 0.450 38 V N -0.109 119.809 119.914 0.006 0.000 2.295 38 V HA -0.285 3.831 4.120 -0.006 0.000 0.246 38 V C 2.694 178.795 176.094 0.011 0.000 1.049 38 V CA 2.282 64.587 62.300 0.009 0.000 1.024 38 V CB -0.683 31.144 31.823 0.006 0.000 0.648 38 V HN 0.756 nan 8.190 nan 0.000 0.447 39 Q N -1.037 118.767 119.800 0.007 0.000 2.364 39 Q HA -0.157 4.179 4.340 -0.006 0.000 0.207 39 Q C 2.324 178.332 176.000 0.012 0.000 0.970 39 Q CA 1.457 57.264 55.803 0.006 0.000 0.888 39 Q CB 0.041 28.779 28.738 -0.000 0.000 0.951 39 Q HN 0.626 nan 8.270 nan 0.000 0.469 40 S N -0.090 115.617 115.700 0.012 0.000 2.325 40 S HA -0.080 4.387 4.470 -0.006 0.000 0.214 40 S C 1.766 176.377 174.600 0.018 0.000 1.031 40 S CA 0.447 58.655 58.200 0.013 0.000 0.972 40 S CB -0.010 63.196 63.200 0.010 0.000 0.908 40 S HN 0.413 nan 8.310 nan 0.000 0.453 41 R N 1.052 121.563 120.500 0.018 0.000 2.162 41 R HA -0.135 4.201 4.340 -0.006 0.000 0.245 41 R C 2.194 178.512 176.300 0.031 0.000 1.129 41 R CA 1.740 57.853 56.100 0.021 0.000 0.940 41 R CB -1.845 28.467 30.300 0.019 0.000 0.875 41 R HN 0.416 nan 8.270 nan 0.000 0.437 42 V N 1.519 121.457 119.914 0.040 0.000 2.317 42 V HA -0.337 3.780 4.120 -0.006 0.000 0.251 42 V C 3.142 179.278 176.094 0.069 0.000 1.065 42 V CA 3.005 65.345 62.300 0.066 0.000 1.049 42 V CB -1.041 30.824 31.823 0.071 0.000 0.651 42 V HN 0.616 nan 8.190 nan 0.000 0.450 43 R N -0.370 120.159 120.500 0.048 0.000 2.115 43 R HA -0.010 4.327 4.340 -0.006 0.000 0.226 43 R C 2.281 178.603 176.300 0.036 0.000 1.100 43 R CA 1.502 57.629 56.100 0.045 0.000 0.980 43 R CB -0.845 29.473 30.300 0.030 0.000 0.875 43 R HN 0.589 nan 8.270 nan 0.000 0.445 44 R N -0.197 120.320 120.500 0.029 0.000 2.140 44 R HA 0.213 4.550 4.340 -0.006 0.000 0.213 44 R C 2.207 178.519 176.300 0.020 0.000 1.059 44 R CA 0.526 56.639 56.100 0.021 0.000 1.000 44 R CB -0.196 30.114 30.300 0.016 0.000 0.910 44 R HN 0.440 nan 8.270 nan 0.000 0.455 45 L N 0.898 122.136 121.223 0.026 0.000 2.079 45 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 45 L C 1.869 178.749 176.870 0.017 0.000 1.081 45 L CA 1.663 56.516 54.840 0.022 0.000 0.752 45 L CB -0.208 41.870 42.059 0.032 0.000 0.896 45 L HN 0.307 nan 8.230 nan 0.000 0.433 46 E N -1.475 118.745 120.200 0.032 0.000 2.170 46 E HA -0.113 4.234 4.350 -0.006 0.000 0.191 46 E C 2.175 178.784 176.600 0.016 0.000 0.981 46 E CA 0.796 57.211 56.400 0.025 0.000 0.830 46 E CB 0.009 29.749 29.700 0.066 0.000 0.775 46 E HN 0.246 nan 8.360 nan 0.000 0.470 47 S N 0.815 116.527 115.700 0.021 0.000 2.361 47 S HA -0.132 4.334 4.470 -0.006 0.000 0.214 47 S C 1.465 176.070 174.600 0.008 0.000 1.034 47 S CA 1.292 59.501 58.200 0.015 0.000 1.025 47 S CB -0.448 62.761 63.200 0.016 0.000 0.996 47 S HN 0.354 nan 8.310 nan 0.000 0.422 48 R N 1.063 121.567 120.500 0.007 0.000 2.485 48 R HA 0.252 4.588 4.340 -0.006 0.000 0.304 48 R C 0.758 177.057 176.300 -0.001 0.000 0.934 48 R CA 0.559 56.661 56.100 0.003 0.000 1.102 48 R CB -1.562 28.740 30.300 0.003 0.000 0.906 48 R HN 0.602 nan 8.270 nan 0.000 0.407 49 G N 1.901 110.698 108.800 -0.004 0.000 3.090 49 G HA2 0.308 4.264 3.960 -0.006 0.000 0.259 49 G HA3 0.308 4.264 3.960 -0.006 0.000 0.259 49 G C 0.776 175.665 174.900 -0.019 0.000 0.797 49 G CA 0.253 45.347 45.100 -0.011 0.000 2.032 49 G HN 0.623 nan 8.290 nan 0.000 0.614 50 V N 0.694 120.596 119.914 -0.021 0.000 2.795 50 V HA 0.048 4.165 4.120 -0.006 0.000 0.243 50 V C 1.168 177.232 176.094 -0.049 0.000 1.069 50 V CA 1.023 63.308 62.300 -0.026 0.000 1.089 50 V CB 0.587 32.401 31.823 -0.015 0.000 0.756 50 V HN 0.470 nan 8.190 nan 0.000 0.471 51 V N 0.326 120.199 119.914 -0.068 0.000 2.334 51 V HA 0.423 4.540 4.120 -0.006 0.000 0.281 51 V C 0.492 176.486 176.094 -0.166 0.000 1.016 51 V CA -0.335 61.878 62.300 -0.146 0.000 0.832 51 V CB 1.370 33.083 31.823 -0.184 0.000 0.999 51 V HN 0.494 nan 8.190 nan 0.000 0.439 52 Q N 4.413 124.115 119.800 -0.164 0.000 2.403 52 Q HA 0.511 4.847 4.340 -0.006 0.000 0.203 52 Q C 0.808 176.721 176.000 -0.145 0.000 0.932 52 Q CA 0.589 56.321 55.803 -0.118 0.000 0.945 52 Q CB 0.919 29.610 28.738 -0.078 0.000 1.045 52 Q HN 1.234 nan 8.270 nan 0.000 0.511 53 G N 0.254 108.879 108.800 -0.293 0.000 2.339 53 G HA2 0.281 4.237 3.960 -0.006 0.000 0.302 53 G HA3 0.281 4.237 3.960 -0.006 0.000 0.302 53 G C -2.189 172.399 174.900 -0.520 0.000 1.425 53 G CA -1.001 43.941 45.100 -0.263 0.000 0.899 53 G HN 0.101 nan 8.290 nan 0.000 0.619 54 Y N 0.152 120.460 120.300 0.012 0.000 2.361 54 Y HA 0.735 5.281 4.550 -0.005 0.000 0.337 54 Y C 0.682 176.590 175.900 0.014 0.000 0.965 54 Y CA 0.284 58.392 58.100 0.013 0.000 1.091 54 Y CB 2.275 40.741 38.460 0.011 0.000 1.182 54 Y HN 1.104 nan 8.280 nan 0.000 0.450 55 S N 1.561 117.337 115.700 0.127 0.000 2.570 55 S HA 0.894 5.360 4.470 -0.006 0.000 0.286 55 S C -0.752 173.894 174.600 0.077 0.000 1.099 55 S CA -0.828 57.422 58.200 0.083 0.000 0.913 55 S CB 1.137 64.365 63.200 0.047 0.000 1.085 55 S HN 0.778 nan 8.310 nan 0.000 0.480 56 A N 1.228 124.084 122.820 0.060 0.000 2.310 56 A HA 0.733 5.050 4.320 -0.006 0.000 0.299 56 A C 0.038 177.647 177.584 0.043 0.000 1.147 56 A CA -0.537 51.529 52.037 0.049 0.000 0.818 56 A CB 0.295 19.318 19.000 0.038 0.000 1.096 56 A HN 0.724 nan 8.150 nan 0.000 0.495 57 R N 1.966 122.491 120.500 0.041 0.000 2.235 57 R HA 0.294 4.631 4.340 -0.006 0.000 0.338 57 R C -0.566 175.754 176.300 0.032 0.000 1.087 57 R CA -0.192 55.931 56.100 0.039 0.000 0.948 57 R CB 0.218 30.544 30.300 0.043 0.000 1.099 57 R HN 0.571 nan 8.270 nan 0.000 0.483 58 I N 2.551 123.139 120.570 0.030 0.000 2.395 58 I HA 0.043 4.210 4.170 -0.006 0.000 0.289 58 I C 0.529 176.661 176.117 0.024 0.000 1.023 58 I CA -0.680 60.634 61.300 0.024 0.000 1.350 58 I CB 0.881 38.895 38.000 0.024 0.000 1.409 58 I HN 0.510 nan 8.210 nan 0.000 0.507 59 N N 8.391 127.101 118.700 0.016 0.000 2.434 59 N HA 0.069 4.805 4.740 -0.006 0.000 0.268 59 N C -1.820 173.699 175.510 0.015 0.000 1.256 59 N CA -0.703 52.353 53.050 0.011 0.000 0.914 59 N CB 0.871 39.359 38.487 0.001 0.000 1.088 59 N HN 0.301 nan 8.380 nan 0.000 0.478 60 P HA -0.078 nan 4.420 nan 0.000 0.224 60 P C 0.606 177.933 177.300 0.044 0.000 1.157 60 P CA 0.742 63.882 63.100 0.066 0.000 0.799 60 P CB 0.175 31.928 31.700 0.089 0.000 0.809 61 E N 0.665 120.873 120.200 0.014 0.000 2.110 61 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 61 E C 1.867 178.452 176.600 -0.026 0.000 0.988 61 E CA 1.517 57.916 56.400 -0.001 0.000 0.804 61 E CB -1.212 28.481 29.700 -0.012 0.000 0.745 61 E HN 0.175 nan 8.360 nan 0.000 0.458 62 A N 1.348 124.152 122.820 -0.027 0.000 2.172 62 A HA 0.019 4.336 4.320 -0.006 0.000 0.216 62 A C 2.085 179.634 177.584 -0.057 0.000 1.154 62 A CA 0.707 52.723 52.037 -0.035 0.000 0.701 62 A CB -0.067 18.919 19.000 -0.024 0.000 0.789 62 A HN 0.138 nan 8.150 nan 0.000 0.465 63 V N -1.309 118.552 119.914 -0.088 0.000 3.319 63 V HA 0.385 4.502 4.120 -0.006 0.000 0.317 63 V C 1.524 177.456 176.094 -0.269 0.000 1.411 63 V CA 0.694 62.902 62.300 -0.153 0.000 1.112 63 V CB -0.424 31.307 31.823 -0.154 0.000 1.031 63 V HN 0.935 nan 8.190 nan 0.000 0.448 64 G N 0.480 109.169 108.800 -0.184 0.000 2.175 64 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.244 64 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.244 64 G C 0.092 174.935 174.900 -0.095 0.000 0.982 64 G CA -0.077 44.924 45.100 -0.165 0.000 0.641 64 G HN 0.548 nan 8.290 nan 0.000 0.527 65 H N 0.577 119.633 119.070 -0.025 0.000 2.882 65 H HA 0.479 5.032 4.556 -0.005 0.000 0.258 65 H C 1.637 176.944 175.328 -0.035 0.000 1.579 65 H CA -0.480 55.550 56.048 -0.031 0.000 1.340 65 H CB 0.129 29.871 29.762 -0.034 0.000 1.645 65 H HN 0.288 nan 8.280 nan 0.000 0.541 66 L N 1.702 122.975 121.223 0.084 0.000 2.509 66 L HA 0.151 4.488 4.340 -0.006 0.000 0.222 66 L C 0.547 177.422 176.870 0.009 0.000 1.123 66 L CA 0.626 55.483 54.840 0.028 0.000 0.856 66 L CB 0.605 42.673 42.059 0.014 0.000 0.985 66 L HN 0.270 nan 8.230 nan 0.000 0.456 67 L N -0.407 120.819 121.223 0.006 0.000 2.409 67 L HA 0.439 4.776 4.340 -0.006 0.000 0.272 67 L C -0.856 175.980 176.870 -0.056 0.000 0.980 67 L CA -0.072 54.754 54.840 -0.023 0.000 0.826 67 L CB 2.247 44.295 42.059 -0.017 0.000 1.268 67 L HN -0.093 nan 8.230 nan 0.000 0.407 68 S N 2.326 117.977 115.700 -0.081 0.000 2.537 68 S HA 0.919 5.386 4.470 -0.006 0.000 0.301 68 S C -0.630 173.877 174.600 -0.155 0.000 1.092 68 S CA -0.492 57.625 58.200 -0.139 0.000 1.048 68 S CB 2.066 65.171 63.200 -0.158 0.000 1.053 68 S HN 0.713 nan 8.310 nan 0.000 0.501 69 A N 1.789 124.487 122.820 -0.204 0.000 2.574 69 A HA 0.764 5.080 4.320 -0.006 0.000 0.297 69 A C -1.525 175.929 177.584 -0.217 0.000 1.062 69 A CA -0.696 51.251 52.037 -0.151 0.000 0.686 69 A CB 0.666 19.634 19.000 -0.053 0.000 1.285 69 A HN 0.627 nan 8.150 nan 0.000 0.403 70 F N 0.923 120.881 119.950 0.015 0.000 2.396 70 F HA 0.540 5.065 4.527 -0.004 0.000 0.343 70 F C 0.337 176.152 175.800 0.026 0.000 1.104 70 F CA -0.147 57.871 58.000 0.030 0.000 1.161 70 F CB 1.846 40.864 39.000 0.031 0.000 1.146 70 F HN 0.256 nan 8.300 nan 0.000 0.522 71 V N 2.908 122.948 119.914 0.210 0.000 2.483 71 V HA 0.662 4.779 4.120 -0.006 0.000 0.297 71 V C -0.380 175.797 176.094 0.137 0.000 1.027 71 V CA -0.948 61.429 62.300 0.128 0.000 0.855 71 V CB 1.513 33.376 31.823 0.067 0.000 0.995 71 V HN 0.878 nan 8.190 nan 0.000 0.424 72 A N 6.881 129.770 122.820 0.114 0.000 2.276 72 A HA 0.926 5.243 4.320 -0.006 0.000 0.316 72 A C -0.429 177.215 177.584 0.100 0.000 1.229 72 A CA -0.464 51.638 52.037 0.110 0.000 0.851 72 A CB 0.541 19.584 19.000 0.072 0.000 1.165 72 A HN 0.985 nan 8.150 nan 0.000 0.513 73 I N -1.054 119.597 120.570 0.135 0.000 2.892 73 I HA 0.881 5.047 4.170 -0.006 0.000 0.306 73 I C -0.739 175.473 176.117 0.158 0.000 1.078 73 I CA -0.584 60.793 61.300 0.129 0.000 1.032 73 I CB 2.679 40.752 38.000 0.122 0.000 1.229 73 I HN 0.361 nan 8.210 nan 0.000 0.435 74 T N 3.576 118.201 114.554 0.118 0.000 2.991 74 T HA 0.437 4.784 4.350 -0.006 0.000 0.303 74 T C -2.773 171.983 174.700 0.094 0.000 1.015 74 T CA -0.944 61.215 62.100 0.099 0.000 1.007 74 T CB 1.937 70.834 68.868 0.048 0.000 1.034 74 T HN 0.453 nan 8.240 nan 0.000 0.446 75 P HA 0.210 nan 4.420 nan 0.000 0.266 75 P C 0.537 177.867 177.300 0.050 0.000 1.195 75 P CA -0.177 62.973 63.100 0.083 0.000 0.768 75 P CB 0.670 32.430 31.700 0.100 0.000 0.838 76 L N 0.753 122.000 121.223 0.039 0.000 2.209 76 L HA 0.066 4.402 4.340 -0.006 0.000 0.207 76 L C 0.882 177.766 176.870 0.024 0.000 1.094 76 L CA 1.174 56.031 54.840 0.028 0.000 0.790 76 L CB -0.096 41.978 42.059 0.024 0.000 0.932 76 L HN 0.373 nan 8.230 nan 0.000 0.447 77 D N -0.163 120.252 120.400 0.026 0.000 2.453 77 D HA 0.191 4.828 4.640 -0.006 0.000 0.238 77 D C -1.856 174.458 176.300 0.024 0.000 1.088 77 D CA -2.042 51.971 54.000 0.021 0.000 0.854 77 D CB 1.675 42.487 40.800 0.019 0.000 1.076 77 D HN -0.106 nan 8.370 nan 0.000 0.533 78 P HA -0.006 nan 4.420 nan 0.000 0.245 78 P C 0.922 178.232 177.300 0.018 0.000 1.212 78 P CA 0.331 63.443 63.100 0.020 0.000 0.774 78 P CB 0.179 31.887 31.700 0.014 0.000 0.999 79 S N -2.608 113.101 115.700 0.016 0.000 2.558 79 S HA 0.054 4.520 4.470 -0.006 0.000 0.217 79 S C 1.000 175.609 174.600 0.016 0.000 0.975 79 S CA -0.176 58.032 58.200 0.014 0.000 0.912 79 S CB -0.464 62.743 63.200 0.011 0.000 0.776 79 S HN -0.015 nan 8.310 nan 0.000 0.526 80 Q N 2.470 122.282 119.800 0.020 0.000 2.221 80 Q HA 0.488 4.824 4.340 -0.006 0.000 0.242 80 Q C -2.606 173.409 176.000 0.026 0.000 0.940 80 Q CA -2.448 53.368 55.803 0.021 0.000 0.896 80 Q CB 0.020 28.771 28.738 0.022 0.000 1.226 80 Q HN 0.233 nan 8.270 nan 0.000 0.463 81 P HA -0.055 nan 4.420 nan 0.000 0.265 81 P C -0.437 176.888 177.300 0.041 0.000 1.193 81 P CA 0.039 63.157 63.100 0.030 0.000 0.765 81 P CB 0.424 32.138 31.700 0.024 0.000 0.823 82 D N 2.571 123.005 120.400 0.057 0.000 2.435 82 D HA 0.042 4.679 4.640 -0.006 0.000 0.230 82 D C -0.023 176.330 176.300 0.088 0.000 1.215 82 D CA -0.108 53.947 54.000 0.091 0.000 0.947 82 D CB -0.199 40.672 40.800 0.118 0.000 1.048 82 D HN 0.261 nan 8.370 nan 0.000 0.512 83 D N 1.677 122.104 120.400 0.044 0.000 2.571 83 D HA 0.127 4.764 4.640 -0.006 0.000 0.239 83 D C 1.383 177.649 176.300 -0.057 0.000 1.267 83 D CA -0.368 53.635 54.000 0.006 0.000 0.823 83 D CB -0.024 40.780 40.800 0.008 0.000 1.056 83 D HN 0.204 nan 8.370 nan 0.000 0.494 84 A N 2.003 124.756 122.820 -0.111 0.000 1.908 84 A HA -0.090 4.227 4.320 -0.006 0.000 0.218 84 A C -0.138 177.277 177.584 -0.282 0.000 1.181 84 A CA 1.405 53.318 52.037 -0.208 0.000 0.627 84 A CB -1.398 17.435 19.000 -0.278 0.000 0.818 84 A HN 0.270 nan 8.150 nan 0.000 0.445 85 P HA -0.168 nan 4.420 nan 0.000 0.215 85 P C 1.717 178.932 177.300 -0.141 0.000 1.157 85 P CA 2.097 65.041 63.100 -0.260 0.000 0.868 85 P CB -0.260 31.312 31.700 -0.213 0.000 0.788 86 A N 0.308 123.073 122.820 -0.090 0.000 1.865 86 A HA -0.230 4.087 4.320 -0.006 0.000 0.217 86 A C 2.367 179.943 177.584 -0.013 0.000 1.191 86 A CA 2.048 54.061 52.037 -0.040 0.000 0.623 86 A CB -1.347 17.642 19.000 -0.020 0.000 0.826 86 A HN 0.053 nan 8.150 nan 0.000 0.444 87 R N -0.679 119.810 120.500 -0.019 0.000 2.152 87 R HA 0.031 4.368 4.340 -0.006 0.000 0.232 87 R C 1.613 177.906 176.300 -0.011 0.000 1.117 87 R CA 1.174 57.291 56.100 0.029 0.000 0.981 87 R CB -0.333 29.977 30.300 0.016 0.000 0.870 87 R HN 0.543 nan 8.270 nan 0.000 0.451 88 L N -0.316 120.836 121.223 -0.120 0.000 2.567 88 L HA 0.078 4.414 4.340 -0.006 0.000 0.225 88 L C 2.097 178.815 176.870 -0.255 0.000 1.119 88 L CA 0.225 54.926 54.840 -0.230 0.000 0.871 88 L CB -0.119 41.821 42.059 -0.199 0.000 1.036 88 L HN 0.216 nan 8.230 nan 0.000 0.459 89 E N 0.970 121.090 120.200 -0.133 0.000 2.160 89 E HA -0.285 4.061 4.350 -0.006 0.000 0.195 89 E C 2.019 178.584 176.600 -0.058 0.000 0.991 89 E CA 1.782 58.130 56.400 -0.088 0.000 0.810 89 E CB 0.069 29.746 29.700 -0.038 0.000 0.742 89 E HN 0.754 nan 8.360 nan 0.000 0.466 90 H N -0.052 118.993 119.070 -0.041 0.000 2.462 90 H HA -0.019 4.534 4.556 -0.005 0.000 0.292 90 H C 0.961 176.271 175.328 -0.030 0.000 1.049 90 H CA 0.574 56.603 56.048 -0.031 0.000 1.334 90 H CB -0.539 29.207 29.762 -0.026 0.000 1.404 90 H HN 0.200 nan 8.280 nan 0.000 0.544 91 I N 2.375 122.609 120.570 -0.560 0.000 2.505 91 I HA 0.015 4.182 4.170 -0.006 0.000 0.287 91 I C 0.575 176.600 176.117 -0.153 0.000 1.104 91 I CA -0.166 60.932 61.300 -0.337 0.000 1.387 91 I CB 0.696 38.462 38.000 -0.390 0.000 1.404 91 I HN 0.402 nan 8.210 nan 0.000 0.528 92 E N 5.251 125.406 120.200 -0.074 0.000 2.299 92 E HA -0.097 4.250 4.350 -0.006 0.000 0.193 92 E C 0.857 177.418 176.600 -0.066 0.000 0.998 92 E CA 0.663 57.034 56.400 -0.048 0.000 0.851 92 E CB -0.175 29.522 29.700 -0.007 0.000 0.795 92 E HN 0.825 nan 8.360 nan 0.000 0.492 93 E N 1.888 122.038 120.200 -0.083 0.000 2.516 93 E HA -0.053 4.293 4.350 -0.006 0.000 0.199 93 E C 0.975 177.492 176.600 -0.138 0.000 1.069 93 E CA 0.204 56.526 56.400 -0.129 0.000 0.876 93 E CB -0.241 29.370 29.700 -0.149 0.000 0.843 93 E HN 0.158 nan 8.360 nan 0.000 0.530 94 V N 1.281 121.123 119.914 -0.121 0.000 2.405 94 V HA 0.063 4.179 4.120 -0.006 0.000 0.264 94 V C 1.091 177.122 176.094 -0.106 0.000 1.048 94 V CA -0.080 62.150 62.300 -0.116 0.000 0.966 94 V CB 1.028 32.780 31.823 -0.118 0.000 1.015 94 V HN 0.152 nan 8.190 nan 0.000 0.477 95 E N 4.383 124.523 120.200 -0.100 0.000 2.170 95 E HA 0.117 4.463 4.350 -0.006 0.000 0.191 95 E C 0.450 176.995 176.600 -0.092 0.000 0.981 95 E CA 0.512 56.863 56.400 -0.083 0.000 0.830 95 E CB 0.403 30.058 29.700 -0.074 0.000 0.775 95 E HN 0.769 nan 8.360 nan 0.000 0.470 96 S N -1.097 114.537 115.700 -0.111 0.000 2.541 96 S HA 0.439 4.906 4.470 -0.006 0.000 0.271 96 S C -1.717 172.711 174.600 -0.285 0.000 1.133 96 S CA -0.816 57.252 58.200 -0.219 0.000 0.876 96 S CB 2.011 65.125 63.200 -0.143 0.000 1.105 96 S HN 0.277 nan 8.310 nan 0.000 0.470 97 C N 3.478 122.486 119.300 -0.486 0.000 2.516 97 C HA 0.772 5.229 4.460 -0.006 0.000 0.338 97 C C -2.080 172.673 174.990 -0.396 0.000 1.132 97 C CA -0.499 58.325 59.018 -0.322 0.000 1.310 97 C CB -0.742 26.874 27.740 -0.207 0.000 1.898 97 C HN 0.875 nan 8.230 nan 0.000 0.452 98 Y N 3.782 124.160 120.300 0.131 0.000 2.446 98 Y HA 0.588 5.134 4.550 -0.006 0.000 0.345 98 Y C 0.750 176.795 175.900 0.242 0.000 0.984 98 Y CA -0.461 57.726 58.100 0.144 0.000 1.058 98 Y CB 1.918 40.436 38.460 0.096 0.000 1.220 98 Y HN 0.755 nan 8.280 nan 0.000 0.455 99 S N 1.332 117.242 115.700 0.350 0.000 2.610 99 S HA 0.775 5.241 4.470 -0.006 0.000 0.273 99 S C -0.693 173.949 174.600 0.069 0.000 1.274 99 S CA -0.567 57.718 58.200 0.141 0.000 1.023 99 S CB 1.642 64.852 63.200 0.017 0.000 0.962 99 S HN 0.493 nan 8.310 nan 0.000 0.523 100 V N 0.491 120.374 119.914 -0.051 0.000 3.078 100 V HA 0.787 4.903 4.120 -0.006 0.000 0.311 100 V C -0.718 175.332 176.094 -0.073 0.000 1.138 100 V CA -0.678 61.601 62.300 -0.035 0.000 1.007 100 V CB 2.341 34.158 31.823 -0.010 0.000 1.045 100 V HN 1.250 nan 8.190 nan 0.000 0.432 101 A N 2.249 125.034 122.820 -0.059 0.000 2.394 101 A HA 0.910 5.227 4.320 -0.006 0.000 0.333 101 A C 0.159 177.710 177.584 -0.055 0.000 1.397 101 A CA 0.453 52.455 52.037 -0.058 0.000 0.884 101 A CB 0.387 19.359 19.000 -0.046 0.000 1.147 101 A HN 1.453 nan 8.150 nan 0.000 0.505 102 G N 0.349 109.115 108.800 -0.056 0.000 2.604 102 G HA2 0.375 4.332 3.960 -0.006 0.000 0.242 102 G HA3 0.375 4.332 3.960 -0.006 0.000 0.242 102 G C 0.134 175.008 174.900 -0.044 0.000 1.208 102 G CA -0.181 44.889 45.100 -0.050 0.000 0.912 102 G HN 0.344 nan 8.290 nan 0.000 0.502 103 E N 0.048 120.226 120.200 -0.036 0.000 2.122 103 E HA 0.101 4.447 4.350 -0.006 0.000 0.190 103 E C 0.304 176.890 176.600 -0.025 0.000 0.977 103 E CA 0.624 57.008 56.400 -0.027 0.000 0.820 103 E CB 0.350 30.039 29.700 -0.019 0.000 0.770 103 E HN 0.269 nan 8.360 nan 0.000 0.462 104 E N -0.187 119.998 120.200 -0.024 0.000 2.254 104 E HA 0.203 4.550 4.350 -0.006 0.000 0.261 104 E C 0.485 177.044 176.600 -0.067 0.000 1.051 104 E CA -0.146 56.245 56.400 -0.015 0.000 0.902 104 E CB 1.471 31.183 29.700 0.020 0.000 1.168 104 E HN -0.214 nan 8.360 nan 0.000 0.423 105 S N -0.271 115.368 115.700 -0.102 0.000 2.456 105 S HA 0.136 4.602 4.470 -0.006 0.000 0.224 105 S C -0.507 173.788 174.600 -0.508 0.000 1.035 105 S CA 0.500 58.488 58.200 -0.354 0.000 0.940 105 S CB 0.068 62.993 63.200 -0.459 0.000 0.799 105 S HN 0.376 nan 8.310 nan 0.000 0.508 106 Y N -0.303 120.022 120.300 0.042 0.000 2.553 106 Y HA 0.605 5.151 4.550 -0.006 0.000 0.347 106 Y C -0.528 175.425 175.900 0.088 0.000 1.019 106 Y CA -1.167 56.974 58.100 0.068 0.000 1.032 106 Y CB 1.249 39.740 38.460 0.052 0.000 1.284 106 Y HN -0.282 nan 8.280 nan 0.000 0.466 107 V N 3.890 123.996 119.914 0.321 0.000 2.459 107 V HA 0.487 4.604 4.120 -0.006 0.000 0.295 107 V C -0.451 175.840 176.094 0.328 0.000 1.029 107 V CA -0.849 61.626 62.300 0.291 0.000 0.874 107 V CB 1.504 33.465 31.823 0.230 0.000 0.985 107 V HN 0.530 nan 8.190 nan 0.000 0.438 108 L N 4.809 126.176 121.223 0.241 0.000 2.334 108 L HA 0.629 4.965 4.340 -0.006 0.000 0.273 108 L C -0.690 176.295 176.870 0.192 0.000 1.013 108 L CA -0.803 54.130 54.840 0.155 0.000 0.816 108 L CB 1.799 43.889 42.059 0.051 0.000 1.278 108 L HN 0.440 nan 8.230 nan 0.000 0.431 109 L N 2.804 124.098 121.223 0.118 0.000 2.309 109 L HA 0.724 5.060 4.340 -0.006 0.000 0.282 109 L C -0.800 176.014 176.870 -0.092 0.000 1.036 109 L CA -0.186 54.633 54.840 -0.034 0.000 0.806 109 L CB 1.792 43.830 42.059 -0.035 0.000 1.220 109 L HN 0.332 nan 8.230 nan 0.000 0.429 110 V N 5.547 125.373 119.914 -0.147 0.000 2.841 110 V HA 0.694 4.811 4.120 -0.006 0.000 0.310 110 V C -0.708 175.272 176.094 -0.191 0.000 1.090 110 V CA -0.681 61.532 62.300 -0.144 0.000 0.930 110 V CB 2.294 34.055 31.823 -0.103 0.000 1.014 110 V HN 0.841 nan 8.190 nan 0.000 0.425 111 R N 3.131 123.481 120.500 -0.250 0.000 2.807 111 R HA 0.928 5.265 4.340 -0.006 0.000 0.276 111 R C -1.633 174.430 176.300 -0.395 0.000 0.979 111 R CA -0.773 55.131 56.100 -0.327 0.000 0.928 111 R CB 2.561 32.600 30.300 -0.435 0.000 1.191 111 R HN 0.428 nan 8.270 nan 0.000 0.471 112 V N -0.177 119.597 119.914 -0.233 0.000 3.264 112 V HA 0.316 4.432 4.120 -0.006 0.000 0.294 112 V C 0.100 176.234 176.094 0.066 0.000 1.429 112 V CA -0.173 62.079 62.300 -0.079 0.000 1.053 112 V CB 2.200 33.979 31.823 -0.074 0.000 1.128 112 V HN 0.952 nan 8.190 nan 0.000 0.452 113 A N 1.726 124.601 122.820 0.092 0.000 1.930 113 A HA 0.423 4.740 4.320 -0.006 0.000 0.215 113 A C 0.801 178.409 177.584 0.040 0.000 1.176 113 A CA 1.458 53.548 52.037 0.089 0.000 0.632 113 A CB -0.174 18.865 19.000 0.066 0.000 0.819 113 A HN 1.639 nan 8.150 nan 0.000 0.445 114 S N -4.558 111.155 115.700 0.022 0.000 2.636 114 S HA 0.597 5.063 4.470 -0.006 0.000 0.268 114 S C 0.765 175.367 174.600 0.002 0.000 1.159 114 S CA 0.042 58.247 58.200 0.010 0.000 0.815 114 S CB 0.861 64.067 63.200 0.009 0.000 1.130 114 S HN 1.158 nan 8.310 nan 0.000 0.471 115 A N 1.004 123.824 122.820 0.001 0.000 1.958 115 A HA -0.161 4.156 4.320 -0.006 0.000 0.221 115 A C 2.141 179.725 177.584 0.000 0.000 1.178 115 A CA 2.177 54.214 52.037 -0.001 0.000 0.642 115 A CB -0.902 18.098 19.000 0.001 0.000 0.816 115 A HN 0.851 nan 8.150 nan 0.000 0.453 116 R N -0.803 119.698 120.500 0.002 0.000 2.062 116 R HA 0.053 4.390 4.340 -0.006 0.000 0.226 116 R C 2.376 178.677 176.300 0.002 0.000 1.125 116 R CA 1.277 57.378 56.100 0.002 0.000 0.966 116 R CB -0.454 29.848 30.300 0.003 0.000 0.861 116 R HN 0.410 nan 8.270 nan 0.000 0.433 117 A N 1.149 123.971 122.820 0.003 0.000 1.948 117 A HA -0.210 4.106 4.320 -0.006 0.000 0.220 117 A C 2.025 179.605 177.584 -0.006 0.000 1.177 117 A CA 1.483 53.522 52.037 0.002 0.000 0.636 117 A CB -0.699 18.307 19.000 0.010 0.000 0.815 117 A HN 0.393 nan 8.150 nan 0.000 0.449 118 L N 0.026 121.243 121.223 -0.010 0.000 2.042 118 L HA -0.190 4.146 4.340 -0.006 0.000 0.210 118 L C 2.349 179.213 176.870 -0.010 0.000 1.076 118 L CA 2.694 57.524 54.840 -0.016 0.000 0.749 118 L CB -0.562 41.488 42.059 -0.016 0.000 0.893 118 L HN 0.646 nan 8.230 nan 0.000 0.432 119 E N -0.821 119.376 120.200 -0.004 0.000 2.077 119 E HA -0.280 4.067 4.350 -0.006 0.000 0.193 119 E C 1.785 178.383 176.600 -0.002 0.000 0.989 119 E CA 1.632 58.031 56.400 -0.001 0.000 0.800 119 E CB -0.142 29.559 29.700 0.001 0.000 0.746 119 E HN 0.602 nan 8.360 nan 0.000 0.452 120 D N -0.043 120.355 120.400 -0.002 0.000 2.116 120 D HA -0.204 4.433 4.640 -0.006 0.000 0.193 120 D C 1.933 178.229 176.300 -0.006 0.000 0.998 120 D CA 1.388 55.386 54.000 -0.002 0.000 0.836 120 D CB -0.098 40.702 40.800 -0.001 0.000 0.951 120 D HN 0.181 nan 8.370 nan 0.000 0.449 121 L N 0.096 121.311 121.223 -0.013 0.000 2.131 121 L HA -0.065 4.271 4.340 -0.006 0.000 0.210 121 L C 1.746 178.602 176.870 -0.022 0.000 1.092 121 L CA 1.382 56.208 54.840 -0.024 0.000 0.759 121 L CB -0.222 41.815 42.059 -0.036 0.000 0.903 121 L HN 0.144 nan 8.230 nan 0.000 0.435 122 L N -1.042 120.172 121.223 -0.014 0.000 2.109 122 L HA -0.160 4.177 4.340 -0.006 0.000 0.207 122 L C 2.623 179.490 176.870 -0.005 0.000 1.086 122 L CA 1.099 55.934 54.840 -0.009 0.000 0.760 122 L CB -0.536 41.523 42.059 -0.002 0.000 0.910 122 L HN 0.345 nan 8.230 nan 0.000 0.437 123 Q N 0.548 120.347 119.800 -0.002 0.000 2.096 123 Q HA -0.232 4.104 4.340 -0.006 0.000 0.204 123 Q C 2.247 178.248 176.000 0.002 0.000 0.982 123 Q CA 1.719 57.523 55.803 0.002 0.000 0.850 123 Q CB -0.152 28.588 28.738 0.003 0.000 0.901 123 Q HN 0.206 nan 8.270 nan 0.000 0.422 124 R N -0.530 119.969 120.500 -0.002 0.000 2.070 124 R HA -0.108 4.229 4.340 -0.006 0.000 0.233 124 R C 2.319 178.612 176.300 -0.011 0.000 1.137 124 R CA 1.697 57.796 56.100 -0.001 0.000 0.945 124 R CB -0.416 29.881 30.300 -0.004 0.000 0.845 124 R HN 0.373 nan 8.270 nan 0.000 0.430 125 I N 0.517 121.071 120.570 -0.026 0.000 2.151 125 I HA -0.345 3.822 4.170 -0.006 0.000 0.243 125 I C 2.547 178.655 176.117 -0.015 0.000 1.080 125 I CA 1.524 62.803 61.300 -0.035 0.000 1.339 125 I CB -0.271 37.706 38.000 -0.037 0.000 1.039 125 I HN 0.205 nan 8.210 nan 0.000 0.409 126 R N 0.221 120.719 120.500 -0.003 0.000 2.083 126 R HA -0.177 4.160 4.340 -0.006 0.000 0.237 126 R C 2.418 178.723 176.300 0.008 0.000 1.137 126 R CA 2.269 58.372 56.100 0.006 0.000 0.951 126 R CB -0.961 29.344 30.300 0.009 0.000 0.851 126 R HN 0.545 nan 8.270 nan 0.000 0.434 127 T N -2.134 112.426 114.554 0.010 0.000 2.894 127 T HA -0.111 4.235 4.350 -0.006 0.000 0.258 127 T C 2.121 176.834 174.700 0.021 0.000 1.043 127 T CA 1.485 63.594 62.100 0.015 0.000 1.141 127 T CB -0.463 68.414 68.868 0.015 0.000 0.873 127 T HN 0.297 nan 8.240 nan 0.000 0.449 128 T N 1.990 116.559 114.554 0.026 0.000 2.643 128 T HA 0.225 4.571 4.350 -0.006 0.000 0.264 128 T C 1.222 175.938 174.700 0.026 0.000 1.045 128 T CA 0.981 63.108 62.100 0.046 0.000 1.155 128 T CB -0.949 67.981 68.868 0.103 0.000 0.863 128 T HN 0.658 nan 8.240 nan 0.000 0.420 129 A N 1.612 124.431 122.820 -0.002 0.000 2.275 129 A HA 0.453 4.769 4.320 -0.006 0.000 0.282 129 A C 0.519 178.107 177.584 0.006 0.000 1.275 129 A CA -0.237 51.794 52.037 -0.011 0.000 0.842 129 A CB -0.019 18.957 19.000 -0.041 0.000 1.280 129 A HN 0.744 nan 8.150 nan 0.000 0.508 130 N N -0.480 118.229 118.700 0.015 0.000 2.904 130 N HA 0.400 5.137 4.740 -0.006 0.000 0.257 130 N C -1.182 174.344 175.510 0.027 0.000 1.363 130 N CA -0.219 52.843 53.050 0.020 0.000 0.856 130 N CB 0.781 39.280 38.487 0.019 0.000 1.166 130 N HN 0.628 nan 8.380 nan 0.000 0.499 131 V N 0.024 119.953 119.914 0.025 0.000 3.040 131 V HA 0.685 4.802 4.120 -0.006 0.000 0.312 131 V C -0.158 175.956 176.094 0.033 0.000 1.115 131 V CA -1.299 61.024 62.300 0.038 0.000 0.998 131 V CB 1.645 33.496 31.823 0.047 0.000 1.042 131 V HN 0.533 nan 8.190 nan 0.000 0.433 132 R N 0.907 121.429 120.500 0.038 0.000 2.459 132 R HA 0.761 5.097 4.340 -0.006 0.000 0.281 132 R C -0.125 176.198 176.300 0.037 0.000 1.050 132 R CA 0.172 56.291 56.100 0.032 0.000 1.055 132 R CB 1.268 31.584 30.300 0.027 0.000 1.045 132 R HN 0.972 nan 8.270 nan 0.000 0.495 133 T N -0.167 114.406 114.554 0.031 0.000 2.856 133 T HA 0.463 4.810 4.350 -0.006 0.000 0.283 133 T C -0.450 174.271 174.700 0.035 0.000 1.008 133 T CA -1.130 60.992 62.100 0.036 0.000 0.997 133 T CB 1.542 70.426 68.868 0.027 0.000 0.992 133 T HN 0.796 nan 8.240 nan 0.000 0.454 134 R N 1.499 122.026 120.500 0.044 0.000 2.502 134 R HA 0.576 4.913 4.340 -0.006 0.000 0.298 134 R C -1.022 175.309 176.300 0.053 0.000 1.018 134 R CA -0.461 55.663 56.100 0.040 0.000 0.899 134 R CB 1.454 31.774 30.300 0.033 0.000 1.181 134 R HN 0.929 nan 8.270 nan 0.000 0.444 135 S N 2.022 117.751 115.700 0.049 0.000 2.536 135 S HA 0.576 5.043 4.470 -0.006 0.000 0.298 135 S C -0.877 173.767 174.600 0.072 0.000 1.083 135 S CA -0.559 57.679 58.200 0.065 0.000 0.995 135 S CB 2.223 65.453 63.200 0.049 0.000 1.058 135 S HN 0.483 nan 8.310 nan 0.000 0.488 136 T N 4.017 118.639 114.554 0.113 0.000 2.892 136 T HA 0.383 4.729 4.350 -0.006 0.000 0.311 136 T C -0.273 174.503 174.700 0.128 0.000 1.033 136 T CA -0.556 61.621 62.100 0.129 0.000 0.991 136 T CB 0.248 69.222 68.868 0.178 0.000 0.981 136 T HN 0.599 nan 8.240 nan 0.000 0.457 137 I N 3.827 124.440 120.570 0.071 0.000 2.556 137 I HA 0.192 4.359 4.170 -0.006 0.000 0.284 137 I C 0.747 176.894 176.117 0.051 0.000 1.114 137 I CA -0.691 60.630 61.300 0.036 0.000 1.418 137 I CB -0.118 37.895 38.000 0.022 0.000 1.394 137 I HN 0.589 nan 8.210 nan 0.000 0.552 138 I N 6.872 127.444 120.570 0.004 0.000 2.441 138 I HA 0.066 4.232 4.170 -0.006 0.000 0.287 138 I C 1.224 177.342 176.117 0.001 0.000 1.049 138 I CA -0.144 61.161 61.300 0.009 0.000 1.381 138 I CB 1.015 38.962 38.000 -0.087 0.000 1.409 138 I HN 0.521 nan 8.210 nan 0.000 0.523 139 L N 4.894 126.132 121.223 0.025 0.000 2.298 139 L HA 0.190 4.527 4.340 -0.006 0.000 0.209 139 L C 0.414 177.259 176.870 -0.041 0.000 1.084 139 L CA 0.549 55.393 54.840 0.005 0.000 0.816 139 L CB -0.153 41.927 42.059 0.034 0.000 0.967 139 L HN 0.631 nan 8.230 nan 0.000 0.460 140 N N -1.430 117.237 118.700 -0.055 0.000 2.555 140 N HA 0.168 4.905 4.740 -0.006 0.000 0.265 140 N C -1.333 174.060 175.510 -0.196 0.000 1.135 140 N CA -0.267 52.662 53.050 -0.202 0.000 0.925 140 N CB 1.838 40.097 38.487 -0.379 0.000 1.662 140 N HN -0.294 nan 8.380 nan 0.000 0.489 141 T N 3.643 118.059 114.554 -0.230 0.000 2.753 141 T HA 0.338 4.684 4.350 -0.006 0.000 0.297 141 T C 0.825 175.400 174.700 -0.209 0.000 0.981 141 T CA -0.144 61.878 62.100 -0.130 0.000 0.956 141 T CB 0.061 68.887 68.868 -0.070 0.000 0.936 141 T HN 0.362 nan 8.240 nan 0.000 0.463 142 F N 1.924 121.795 119.950 -0.131 0.000 2.270 142 F HA 0.208 4.731 4.527 -0.007 0.000 0.295 142 F C 0.434 176.298 175.800 0.107 0.000 1.087 142 F CA 0.081 58.040 58.000 -0.069 0.000 1.365 142 F CB 0.143 39.038 39.000 -0.175 0.000 1.056 142 F HN 0.625 nan 8.300 nan 0.000 0.506 143 Y N -3.410 117.001 120.300 0.184 0.000 2.573 143 Y HA 0.542 5.090 4.550 -0.004 0.000 0.328 143 Y C -0.676 175.284 175.900 0.100 0.000 1.170 143 Y CA -2.059 56.109 58.100 0.113 0.000 1.078 143 Y CB 0.811 39.333 38.460 0.103 0.000 1.341 143 Y HN -0.293 nan 8.280 nan 0.000 0.459 144 S N 1.261 117.110 115.700 0.249 0.000 2.540 144 S HA 0.477 4.943 4.470 -0.006 0.000 0.275 144 S C -0.998 173.698 174.600 0.161 0.000 1.123 144 S CA -0.318 57.976 58.200 0.157 0.000 0.907 144 S CB 0.836 64.096 63.200 0.101 0.000 1.081 144 S HN 0.921 nan 8.310 nan 0.000 0.476 145 D N 1.919 122.404 120.400 0.141 0.000 2.737 145 D HA -0.164 4.473 4.640 -0.006 0.000 0.233 145 D C -0.422 175.948 176.300 0.117 0.000 1.155 145 D CA 0.751 54.823 54.000 0.119 0.000 0.667 145 D CB -1.056 39.800 40.800 0.094 0.000 1.060 145 D HN 0.683 nan 8.370 nan 0.000 0.427 146 R N 1.121 121.705 120.500 0.140 0.000 2.429 146 R HA 0.218 4.554 4.340 -0.006 0.000 0.302 146 R C 0.476 176.839 176.300 0.105 0.000 1.268 146 R CA -0.195 55.967 56.100 0.103 0.000 1.090 146 R CB 0.214 30.555 30.300 0.069 0.000 1.102 146 R HN 0.229 nan 8.270 nan 0.000 0.522 147 Q N 2.182 122.039 119.800 0.096 0.000 2.286 147 Q HA -0.081 4.255 4.340 -0.006 0.000 0.290 147 Q C -0.377 175.704 176.000 0.135 0.000 1.049 147 Q CA 0.691 56.553 55.803 0.098 0.000 0.923 147 Q CB 0.359 29.135 28.738 0.062 0.000 1.183 147 Q HN 0.428 nan 8.270 nan 0.000 0.383 148 H N 2.478 121.561 119.070 0.023 0.000 2.505 148 H HA 0.447 4.999 4.556 -0.006 0.000 0.338 148 H C -1.548 173.788 175.328 0.013 0.000 1.057 148 H CA -0.959 55.099 56.048 0.015 0.000 1.202 148 H CB 0.531 30.303 29.762 0.016 0.000 1.466 148 H HN 0.443 nan 8.280 nan 0.000 0.499 149 I N 8.043 128.381 120.570 -0.387 0.000 2.359 149 I HA 0.292 4.458 4.170 -0.006 0.000 0.284 149 I C -1.783 174.053 176.117 -0.469 0.000 1.018 149 I CA -1.693 59.401 61.300 -0.344 0.000 1.173 149 I CB 0.992 38.913 38.000 -0.132 0.000 1.326 149 I HN 0.647 nan 8.210 nan 0.000 0.462 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 150 P CB 0.000 31.617 31.700 -0.138 0.000 0.726