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 3nxd_1_B DATA FIRST_RESID 25 DATA SEQUENCE EVLEVKTGVD SITEVECFLT PEMGDPDEHL RGFSKSISIS DTFESDSPNR DATA SEQUENCE DMLPCYSVAR IPLPNLNXXX XXXXILMWEA VTLKTEVIGV TSLMNVHSNG DATA SEQUENCE QATHDNGAGK PVQGTSFHFF SVGGEALELQ GVLFNYRTKY PDGTIFPKNA DATA SEQUENCE TVQSQVMNTE HKAYLDKNKA YPVECWVPDP TRNENTRYFG TLTGGENVPP DATA SEQUENCE VLHITNTATT VLLDEFGVGP LCKGDNLYLS AVDVCGMFTN RSGSQQWRGL DATA SEQUENCE SRYFKVQLRK RRVKN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.578 176.600 -0.037 0.000 1.382 25 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 25 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 26 V N 4.198 124.089 119.914 -0.039 0.000 2.383 26 V HA 0.618 4.739 4.120 0.001 0.000 0.275 26 V C 0.434 176.514 176.094 -0.022 0.000 1.036 26 V CA -0.606 61.678 62.300 -0.026 0.000 0.889 26 V CB 0.749 32.561 31.823 -0.018 0.000 0.985 26 V HN 0.810 nan 8.190 nan 0.000 0.459 27 L N 3.035 124.245 121.223 -0.020 0.000 2.836 27 L HA 0.569 4.909 4.340 0.001 0.000 0.216 27 L C 0.821 177.684 176.870 -0.012 0.000 1.861 27 L CA -0.413 54.416 54.840 -0.018 0.000 2.145 27 L CB 0.241 42.286 42.059 -0.023 0.000 2.671 27 L HN 0.773 nan 8.230 nan 0.000 0.594 28 E N 0.744 120.935 120.200 -0.014 0.000 2.392 28 E HA 0.148 4.498 4.350 0.001 0.000 0.259 28 E C -0.801 175.790 176.600 -0.015 0.000 1.108 28 E CA -0.340 56.054 56.400 -0.010 0.000 0.916 28 E CB 0.983 30.677 29.700 -0.010 0.000 0.989 28 E HN 0.124 nan 8.360 nan 0.000 0.432 29 V N 2.406 122.316 119.914 -0.005 0.000 2.530 29 V HA 0.082 4.202 4.120 0.001 0.000 0.282 29 V C 0.460 176.545 176.094 -0.016 0.000 1.048 29 V CA -0.454 61.842 62.300 -0.006 0.000 0.997 29 V CB 0.698 32.530 31.823 0.014 0.000 0.987 29 V HN 0.564 nan 8.190 nan 0.000 0.477 30 K N 3.145 123.524 120.400 -0.035 0.000 2.350 30 K HA 0.388 4.709 4.320 0.001 0.000 0.279 30 K C 0.434 177.026 176.600 -0.014 0.000 1.027 30 K CA 0.030 56.294 56.287 -0.039 0.000 0.969 30 K CB 0.747 33.200 32.500 -0.079 0.000 0.954 30 K HN 0.959 nan 8.250 nan 0.000 0.474 31 T N -0.928 113.622 114.554 -0.007 0.000 2.938 31 T HA 0.860 5.211 4.350 0.001 0.000 0.285 31 T C 0.307 175.012 174.700 0.009 0.000 1.028 31 T CA -0.411 61.693 62.100 0.007 0.000 1.005 31 T CB 1.635 70.508 68.868 0.008 0.000 1.157 31 T HN 0.757 nan 8.240 nan 0.000 0.550 32 G N -0.796 108.014 108.800 0.018 0.000 2.612 32 G HA2 -0.016 3.944 3.960 0.001 0.000 0.686 32 G HA3 -0.016 3.944 3.960 0.001 0.000 0.686 32 G C 0.321 175.241 174.900 0.033 0.000 1.274 32 G CA -0.376 44.736 45.100 0.020 0.000 0.849 32 G HN 1.211 nan 8.290 nan 0.000 0.595 33 V N 0.576 120.510 119.914 0.033 0.000 2.407 33 V HA -0.085 4.036 4.120 0.001 0.000 0.248 33 V C 2.461 178.592 176.094 0.062 0.000 1.055 33 V CA 2.714 65.039 62.300 0.042 0.000 1.049 33 V CB -0.526 31.317 31.823 0.033 0.000 0.662 33 V HN 0.942 nan 8.190 nan 0.000 0.455 34 D N 0.471 120.907 120.400 0.060 0.000 2.336 34 D HA -0.057 4.584 4.640 0.001 0.000 0.229 34 D C 1.754 178.125 176.300 0.119 0.000 1.061 34 D CA 1.008 55.059 54.000 0.085 0.000 0.875 34 D CB -0.062 40.774 40.800 0.060 0.000 0.904 34 D HN 0.609 nan 8.370 nan 0.000 0.525 35 S N -0.627 115.134 115.700 0.101 0.000 2.556 35 S HA 0.221 4.691 4.470 0.001 0.000 0.216 35 S C 0.481 175.225 174.600 0.240 0.000 0.970 35 S CA -0.549 57.702 58.200 0.085 0.000 0.912 35 S CB -0.132 63.080 63.200 0.020 0.000 0.790 35 S HN 0.069 nan 8.310 nan 0.000 0.504 36 I N 0.978 121.717 120.570 0.281 0.000 2.509 36 I HA 0.557 4.727 4.170 0.001 0.000 0.293 36 I C -0.026 176.212 176.117 0.202 0.000 1.020 36 I CA -0.028 61.448 61.300 0.293 0.000 1.088 36 I CB 2.386 40.472 38.000 0.144 0.000 1.267 36 I HN 0.030 nan 8.210 nan 0.000 0.430 37 T N 4.259 118.813 114.554 -0.001 0.000 2.887 37 T HA 0.534 4.885 4.350 0.001 0.000 0.292 37 T C -1.515 173.051 174.700 -0.222 0.000 1.087 37 T CA -0.543 61.405 62.100 -0.253 0.000 1.009 37 T CB 1.533 69.987 68.868 -0.690 0.000 1.203 37 T HN 0.664 nan 8.240 nan 0.000 0.518 38 E N 1.569 121.653 120.200 -0.194 0.000 2.272 38 E HA 0.628 4.978 4.350 0.001 0.000 0.269 38 E C -1.678 174.826 176.600 -0.160 0.000 0.877 38 E CA -0.715 55.602 56.400 -0.137 0.000 0.755 38 E CB 1.862 31.521 29.700 -0.068 0.000 1.192 38 E HN 0.379 nan 8.360 nan 0.000 0.422 39 V N 3.854 123.678 119.914 -0.150 0.000 2.459 39 V HA 0.406 4.527 4.120 0.001 0.000 0.295 39 V C -0.520 175.502 176.094 -0.120 0.000 1.029 39 V CA -0.494 61.717 62.300 -0.149 0.000 0.874 39 V CB 1.615 33.333 31.823 -0.176 0.000 0.985 39 V HN 0.719 nan 8.190 nan 0.000 0.438 40 E N 4.038 124.176 120.200 -0.103 0.000 2.260 40 E HA 0.689 5.039 4.350 0.001 0.000 0.266 40 E C -1.144 175.418 176.600 -0.064 0.000 0.887 40 E CA -0.392 55.953 56.400 -0.091 0.000 0.777 40 E CB 1.923 31.628 29.700 0.009 0.000 1.205 40 E HN 0.983 nan 8.360 nan 0.000 0.414 41 C N 1.657 120.907 119.300 -0.084 0.000 3.295 41 C HA 0.796 5.256 4.460 0.001 0.000 0.341 41 C C -1.576 173.481 174.990 0.111 0.000 1.418 41 C CA -1.207 57.786 59.018 -0.042 0.000 1.240 41 C CB 0.096 27.716 27.740 -0.199 0.000 1.562 41 C HN 0.699 nan 8.230 nan 0.000 0.457 42 F N -0.009 120.004 119.950 0.105 0.000 2.508 42 F HA 0.889 5.416 4.527 0.001 0.000 0.325 42 F C -1.156 174.724 175.800 0.133 0.000 1.090 42 F CA -1.375 56.723 58.000 0.162 0.000 0.945 42 F CB 0.819 39.908 39.000 0.148 0.000 1.156 42 F HN 0.464 nan 8.300 nan 0.000 0.463 43 L N 3.263 124.678 121.223 0.320 0.000 2.280 43 L HA 0.442 4.783 4.340 0.001 0.000 0.287 43 L C 0.202 177.248 176.870 0.294 0.000 1.023 43 L CA -0.313 54.654 54.840 0.213 0.000 0.819 43 L CB 1.685 43.884 42.059 0.232 0.000 1.212 43 L HN 0.924 nan 8.230 nan 0.000 0.420 44 T N 2.166 116.880 114.554 0.267 0.000 2.913 44 T HA 0.487 4.838 4.350 0.001 0.000 0.297 44 T C -2.381 172.418 174.700 0.165 0.000 1.029 44 T CA -1.498 60.746 62.100 0.241 0.000 1.104 44 T CB 0.795 69.805 68.868 0.236 0.000 0.964 44 T HN 0.311 nan 8.240 nan 0.000 0.532 45 P HA 0.296 nan 4.420 nan 0.000 0.274 45 P C -0.632 176.721 177.300 0.089 0.000 1.237 45 P CA -0.358 62.801 63.100 0.097 0.000 0.793 45 P CB 0.599 32.334 31.700 0.059 0.000 0.977 46 E N 2.312 122.559 120.200 0.078 0.000 2.795 46 E HA 0.211 4.562 4.350 0.001 0.000 0.226 46 E C 0.468 177.105 176.600 0.061 0.000 1.088 46 E CA -0.517 55.931 56.400 0.080 0.000 0.812 46 E CB 0.834 30.591 29.700 0.095 0.000 1.328 46 E HN 0.345 nan 8.360 nan 0.000 0.410 47 M N -0.579 119.064 119.600 0.070 0.000 2.514 47 M HA 0.166 4.646 4.480 0.001 0.000 0.258 47 M C 1.214 177.588 176.300 0.124 0.000 1.119 47 M CA 0.706 56.054 55.300 0.079 0.000 1.111 47 M CB 0.142 32.803 32.600 0.103 0.000 1.390 47 M HN 0.586 nan 8.290 nan 0.000 0.475 48 G N -0.309 108.564 108.800 0.121 0.000 2.905 48 G HA2 -0.162 3.799 3.960 0.001 0.000 0.196 48 G HA3 -0.162 3.799 3.960 0.001 0.000 0.196 48 G C -0.363 174.610 174.900 0.121 0.000 1.044 48 G CA -0.237 44.938 45.100 0.125 0.000 0.778 48 G HN 0.340 nan 8.290 nan 0.000 0.474 49 D N 0.869 121.355 120.400 0.144 0.000 3.038 49 D HA -0.127 4.513 4.640 0.001 0.000 0.229 49 D C -0.871 175.490 176.300 0.103 0.000 1.182 49 D CA 1.126 55.206 54.000 0.134 0.000 0.852 49 D CB -0.489 40.374 40.800 0.106 0.000 0.932 49 D HN 0.472 nan 8.370 nan 0.000 0.406 50 P HA -0.124 nan 4.420 nan 0.000 0.222 50 P C 0.335 177.665 177.300 0.050 0.000 1.147 50 P CA 1.480 64.627 63.100 0.078 0.000 0.790 50 P CB 0.420 32.169 31.700 0.082 0.000 0.780 51 D N -2.082 118.344 120.400 0.043 0.000 2.752 51 D HA 0.006 4.647 4.640 0.001 0.000 0.313 51 D C 0.844 177.120 176.300 -0.041 0.000 1.225 51 D CA -0.740 53.262 54.000 0.004 0.000 0.976 51 D CB -0.071 40.738 40.800 0.016 0.000 1.443 51 D HN -0.050 nan 8.370 nan 0.000 0.515 52 E N -0.968 119.135 120.200 -0.161 0.000 2.472 52 E HA -0.192 4.159 4.350 0.001 0.000 0.200 52 E C 0.226 176.633 176.600 -0.322 0.000 1.046 52 E CA 0.876 57.118 56.400 -0.262 0.000 0.871 52 E CB -0.357 29.125 29.700 -0.362 0.000 0.806 52 E HN 0.455 nan 8.360 nan 0.000 0.533 53 H N -0.084 118.994 119.070 0.013 0.000 2.705 53 H HA 0.281 4.837 4.556 0.001 0.000 0.269 53 H C 0.854 176.183 175.328 0.002 0.000 0.998 53 H CA 0.107 56.154 56.048 -0.001 0.000 1.193 53 H CB 0.757 30.500 29.762 -0.031 0.000 1.485 53 H HN 0.153 nan 8.280 nan 0.000 0.521 54 L N 1.504 122.795 121.223 0.113 0.000 3.141 54 L HA 0.237 4.577 4.340 0.001 0.000 0.267 54 L C 0.546 177.589 176.870 0.288 0.000 1.281 54 L CA -0.448 54.474 54.840 0.138 0.000 1.037 54 L CB 0.490 42.572 42.059 0.038 0.000 1.407 54 L HN -0.140 nan 8.230 nan 0.000 0.566 55 R N 0.943 121.576 120.500 0.222 0.000 2.538 55 R HA 0.293 4.633 4.340 0.001 0.000 0.282 55 R C 1.247 177.685 176.300 0.229 0.000 1.009 55 R CA 1.445 57.659 56.100 0.189 0.000 1.063 55 R CB 0.274 30.649 30.300 0.126 0.000 0.945 55 R HN 0.390 nan 8.270 nan 0.000 0.414 56 G N 2.593 111.478 108.800 0.141 0.000 2.194 56 G HA2 -0.261 3.699 3.960 0.001 0.000 0.236 56 G HA3 -0.261 3.699 3.960 0.001 0.000 0.236 56 G C -0.212 174.599 174.900 -0.149 0.000 0.987 56 G CA -0.018 45.070 45.100 -0.021 0.000 0.635 56 G HN 0.482 nan 8.290 nan 0.000 0.520 57 F N 1.579 121.582 119.950 0.088 0.000 2.523 57 F HA 0.711 5.238 4.527 0.001 0.000 0.329 57 F C 0.959 176.844 175.800 0.143 0.000 1.061 57 F CA -0.245 57.827 58.000 0.119 0.000 0.967 57 F CB 1.968 41.024 39.000 0.095 0.000 1.218 57 F HN 0.238 nan 8.300 nan 0.000 0.480 58 S N 0.878 116.812 115.700 0.391 0.000 2.707 58 S HA 0.404 4.874 4.470 0.001 0.000 0.276 58 S C -0.379 174.371 174.600 0.250 0.000 1.179 58 S CA -0.999 57.393 58.200 0.320 0.000 0.992 58 S CB 1.290 64.758 63.200 0.447 0.000 1.030 58 S HN 0.660 nan 8.310 nan 0.000 0.554 59 K N 0.589 121.099 120.400 0.182 0.000 2.319 59 K HA 0.153 4.474 4.320 0.001 0.000 0.265 59 K C 0.003 176.658 176.600 0.091 0.000 1.000 59 K CA -0.148 56.209 56.287 0.118 0.000 0.943 59 K CB 0.224 32.779 32.500 0.090 0.000 0.950 59 K HN 0.651 nan 8.250 nan 0.000 0.485 60 S N 2.241 117.970 115.700 0.047 0.000 2.558 60 S HA 0.007 4.478 4.470 0.001 0.000 0.291 60 S C 0.215 174.803 174.600 -0.021 0.000 1.306 60 S CA -0.221 57.980 58.200 -0.000 0.000 1.056 60 S CB 0.039 63.231 63.200 -0.014 0.000 0.836 60 S HN 0.368 nan 8.310 nan 0.000 0.504 61 I N 3.515 124.038 120.570 -0.079 0.000 2.396 61 I HA 0.155 4.326 4.170 0.001 0.000 0.289 61 I C 0.614 176.691 176.117 -0.067 0.000 1.056 61 I CA -0.107 61.142 61.300 -0.084 0.000 1.365 61 I CB 0.763 38.650 38.000 -0.188 0.000 1.407 61 I HN 0.546 nan 8.210 nan 0.000 0.509 62 S N 6.697 122.373 115.700 -0.041 0.000 2.638 62 S HA 0.778 5.249 4.470 0.001 0.000 0.298 62 S C -0.556 174.020 174.600 -0.040 0.000 1.111 62 S CA -0.875 57.302 58.200 -0.039 0.000 1.027 62 S CB 1.910 65.093 63.200 -0.028 0.000 1.064 62 S HN 0.409 nan 8.310 nan 0.000 0.525 63 I N 2.290 122.839 120.570 -0.035 0.000 2.406 63 I HA 0.340 4.510 4.170 0.001 0.000 0.290 63 I C 0.501 176.607 176.117 -0.019 0.000 0.999 63 I CA -0.635 60.648 61.300 -0.029 0.000 1.124 63 I CB 2.109 40.097 38.000 -0.021 0.000 1.289 63 I HN 0.861 nan 8.210 nan 0.000 0.441 64 S N 2.960 118.647 115.700 -0.020 0.000 2.585 64 S HA 0.141 4.611 4.470 0.001 0.000 0.273 64 S C 0.437 175.050 174.600 0.021 0.000 1.339 64 S CA -0.532 57.661 58.200 -0.011 0.000 1.028 64 S CB 1.108 64.290 63.200 -0.029 0.000 0.906 64 S HN 0.577 nan 8.310 nan 0.000 0.528 65 D N 0.874 121.285 120.400 0.019 0.000 2.347 65 D HA 0.107 4.748 4.640 0.001 0.000 0.213 65 D C 0.821 177.152 176.300 0.052 0.000 0.985 65 D CA 1.071 55.088 54.000 0.029 0.000 0.879 65 D CB 0.150 40.957 40.800 0.011 0.000 0.919 65 D HN 0.841 nan 8.370 nan 0.000 0.526 66 T N -3.828 110.769 114.554 0.072 0.000 2.843 66 T HA 0.265 4.615 4.350 0.001 0.000 0.302 66 T C 0.621 175.448 174.700 0.212 0.000 1.232 66 T CA -0.738 61.432 62.100 0.117 0.000 1.009 66 T CB 0.829 69.731 68.868 0.056 0.000 1.254 66 T HN -0.331 nan 8.240 nan 0.000 0.504 67 F N 0.840 120.768 119.950 -0.037 0.000 2.126 67 F HA 0.048 4.575 4.527 0.000 0.000 0.299 67 F C 2.595 178.328 175.800 -0.111 0.000 1.096 67 F CA 1.692 59.657 58.000 -0.057 0.000 1.255 67 F CB -0.499 38.466 39.000 -0.058 0.000 0.997 67 F HN 0.887 nan 8.300 nan 0.000 0.479 68 E N 0.025 120.274 120.200 0.082 0.000 2.118 68 E HA -0.203 4.147 4.350 0.001 0.000 0.195 68 E C 1.843 178.402 176.600 -0.068 0.000 0.992 68 E CA 1.581 57.961 56.400 -0.034 0.000 0.804 68 E CB -0.109 29.578 29.700 -0.022 0.000 0.741 68 E HN 0.392 nan 8.360 nan 0.000 0.458 69 S N 0.104 115.780 115.700 -0.040 0.000 2.605 69 S HA -0.010 4.460 4.470 0.001 0.000 0.217 69 S C 0.242 174.786 174.600 -0.093 0.000 0.958 69 S CA -0.243 57.921 58.200 -0.060 0.000 0.919 69 S CB 0.115 63.296 63.200 -0.032 0.000 0.780 69 S HN 0.076 nan 8.310 nan 0.000 0.507 70 D N 2.493 122.816 120.400 -0.128 0.000 2.346 70 D HA 0.230 4.870 4.640 0.001 0.000 0.267 70 D C -0.800 175.352 176.300 -0.246 0.000 1.320 70 D CA 0.376 54.264 54.000 -0.187 0.000 0.951 70 D CB 0.130 40.780 40.800 -0.250 0.000 1.079 70 D HN 0.156 nan 8.370 nan 0.000 0.509 71 S N 5.475 121.055 115.700 -0.201 0.000 2.216 71 S HA 0.267 4.738 4.470 0.001 0.000 0.156 71 S C -2.457 172.042 174.600 -0.169 0.000 1.665 71 S CA -1.029 57.043 58.200 -0.213 0.000 1.262 71 S CB 1.202 64.313 63.200 -0.149 0.000 1.207 71 S HN 0.439 nan 8.310 nan 0.000 0.427 72 P HA 0.212 nan 4.420 nan 0.000 0.271 72 P C -0.473 176.799 177.300 -0.048 0.000 1.220 72 P CA -0.409 62.632 63.100 -0.098 0.000 0.768 72 P CB 0.443 32.093 31.700 -0.082 0.000 0.848 73 N N 2.024 120.719 118.700 -0.009 0.000 2.453 73 N HA 0.032 4.773 4.740 0.001 0.000 0.253 73 N C 1.478 177.018 175.510 0.050 0.000 1.252 73 N CA -0.172 52.888 53.050 0.016 0.000 0.917 73 N CB 0.337 38.837 38.487 0.022 0.000 1.117 73 N HN 0.415 nan 8.380 nan 0.000 0.442 74 R N 0.914 121.449 120.500 0.058 0.000 2.091 74 R HA -0.175 4.166 4.340 0.001 0.000 0.238 74 R C 0.442 176.795 176.300 0.089 0.000 1.136 74 R CA 1.810 57.958 56.100 0.080 0.000 0.959 74 R CB -0.079 30.265 30.300 0.074 0.000 0.856 74 R HN 0.689 nan 8.270 nan 0.000 0.437 75 D N -0.451 119.999 120.400 0.083 0.000 2.378 75 D HA -0.170 4.471 4.640 0.001 0.000 0.227 75 D C 1.556 177.932 176.300 0.127 0.000 1.012 75 D CA 0.633 54.692 54.000 0.097 0.000 0.905 75 D CB -0.183 40.667 40.800 0.083 0.000 0.895 75 D HN 0.323 nan 8.370 nan 0.000 0.532 76 M N -0.142 119.534 119.600 0.126 0.000 2.428 76 M HA 0.207 4.687 4.480 0.001 0.000 0.239 76 M C -0.409 176.023 176.300 0.220 0.000 1.121 76 M CA 0.047 55.450 55.300 0.171 0.000 1.019 76 M CB 0.377 33.049 32.600 0.120 0.000 1.485 76 M HN -0.117 nan 8.290 nan 0.000 0.484 77 L N 2.208 123.523 121.223 0.155 0.000 2.295 77 L HA 0.461 4.802 4.340 0.001 0.000 0.281 77 L C -2.354 174.544 176.870 0.047 0.000 1.018 77 L CA -2.056 52.849 54.840 0.110 0.000 0.841 77 L CB 1.012 43.146 42.059 0.125 0.000 1.218 77 L HN -0.098 nan 8.230 nan 0.000 0.424 78 P HA 0.072 nan 4.420 nan 0.000 0.268 78 P C -0.772 176.492 177.300 -0.059 0.000 1.205 78 P CA -0.207 62.822 63.100 -0.118 0.000 0.771 78 P CB 0.687 32.172 31.700 -0.357 0.000 0.858 79 C N 2.252 121.557 119.300 0.009 0.000 2.719 79 C HA 0.415 4.875 4.460 0.001 0.000 0.327 79 C C -0.179 174.871 174.990 0.101 0.000 1.238 79 C CA -0.497 58.583 59.018 0.103 0.000 1.727 79 C CB 0.548 28.382 27.740 0.156 0.000 2.256 79 C HN 0.498 nan 8.230 nan 0.000 0.489 80 Y N 1.353 121.725 120.300 0.120 0.000 2.610 80 Y HA 0.180 4.731 4.550 0.001 0.000 0.332 80 Y C 1.152 177.133 175.900 0.134 0.000 1.201 80 Y CA 1.003 59.178 58.100 0.125 0.000 1.465 80 Y CB 0.491 38.998 38.460 0.078 0.000 1.283 80 Y HN 0.611 nan 8.280 nan 0.000 0.563 81 S N 2.274 118.146 115.700 0.287 0.000 2.585 81 S HA 0.607 5.077 4.470 0.001 0.000 0.277 81 S C -0.874 173.855 174.600 0.214 0.000 1.241 81 S CA -0.751 57.580 58.200 0.218 0.000 1.041 81 S CB 1.542 64.858 63.200 0.193 0.000 0.987 81 S HN 0.468 nan 8.310 nan 0.000 0.512 82 V N 1.508 121.498 119.914 0.128 0.000 2.932 82 V HA 0.843 4.963 4.120 0.001 0.000 0.307 82 V C -1.496 174.587 176.094 -0.018 0.000 1.147 82 V CA -0.504 61.840 62.300 0.073 0.000 0.951 82 V CB 1.857 33.738 31.823 0.096 0.000 1.031 82 V HN 1.030 nan 8.190 nan 0.000 0.426 83 A N 6.048 128.804 122.820 -0.107 0.000 2.359 83 A HA 0.808 5.129 4.320 0.001 0.000 0.303 83 A C -0.632 176.768 177.584 -0.307 0.000 1.066 83 A CA -0.762 51.159 52.037 -0.194 0.000 0.730 83 A CB 1.345 20.202 19.000 -0.238 0.000 1.211 83 A HN 0.934 nan 8.150 nan 0.000 0.439 84 R N 3.138 123.413 120.500 -0.374 0.000 2.207 84 R HA 0.587 4.928 4.340 0.001 0.000 0.334 84 R C -1.418 174.641 176.300 -0.403 0.000 1.013 84 R CA -0.285 55.441 56.100 -0.624 0.000 0.858 84 R CB 0.263 30.167 30.300 -0.661 0.000 1.094 84 R HN 0.666 nan 8.270 nan 0.000 0.457 85 I N 7.753 128.096 120.570 -0.379 0.000 2.355 85 I HA 0.325 4.495 4.170 0.001 0.000 0.288 85 I C -1.955 174.033 176.117 -0.214 0.000 0.999 85 I CA -2.572 58.571 61.300 -0.262 0.000 1.163 85 I CB 1.961 39.815 38.000 -0.245 0.000 1.316 85 I HN 0.466 nan 8.210 nan 0.000 0.454 86 P HA 0.226 nan 4.420 nan 0.000 0.271 86 P C -0.845 176.384 177.300 -0.118 0.000 1.216 86 P CA -0.001 63.031 63.100 -0.114 0.000 0.771 86 P CB 0.956 32.605 31.700 -0.085 0.000 0.864 87 L N 4.669 125.838 121.223 -0.091 0.000 2.331 87 L HA 0.521 4.862 4.340 0.001 0.000 0.268 87 L C -2.030 174.843 176.870 0.006 0.000 1.015 87 L CA -2.787 51.958 54.840 -0.159 0.000 0.807 87 L CB 0.581 42.456 42.059 -0.307 0.000 1.293 87 L HN 0.150 nan 8.230 nan 0.000 0.451 88 P HA -0.033 nan 4.420 nan 0.000 0.262 88 P C -0.806 176.694 177.300 0.334 0.000 1.182 88 P CA 0.075 63.299 63.100 0.208 0.000 0.761 88 P CB 0.167 32.044 31.700 0.294 0.000 0.795 89 N N 2.636 121.441 118.700 0.175 0.000 2.412 89 N HA -0.011 4.729 4.740 0.001 0.000 0.254 89 N C 0.389 175.958 175.510 0.097 0.000 1.232 89 N CA 0.460 53.585 53.050 0.125 0.000 0.880 89 N CB 0.127 38.653 38.487 0.065 0.000 1.076 89 N HN 0.335 nan 8.380 nan 0.000 0.458 90 L N 0.611 121.860 121.223 0.043 0.000 2.817 90 L HA 0.267 4.608 4.340 0.001 0.000 0.248 90 L C 1.325 178.171 176.870 -0.041 0.000 1.133 90 L CA -0.193 54.619 54.840 -0.047 0.000 0.935 90 L CB -0.963 40.996 42.059 -0.167 0.000 1.266 90 L HN 0.618 nan 8.230 nan 0.000 0.535 100 L N 3.026 124.185 121.223 -0.106 0.000 2.331 100 L HA 0.739 5.080 4.340 0.001 0.000 0.275 100 L C -0.531 176.236 176.870 -0.173 0.000 1.022 100 L CA -0.660 54.083 54.840 -0.160 0.000 0.812 100 L CB 1.736 43.657 42.059 -0.230 0.000 1.257 100 L HN 0.565 nan 8.230 nan 0.000 0.435 101 M N 0.848 120.342 119.600 -0.176 0.000 2.457 101 M HA 0.332 4.812 4.480 0.001 0.000 0.300 101 M C -1.471 174.749 176.300 -0.135 0.000 1.141 101 M CA -0.373 54.856 55.300 -0.118 0.000 0.901 101 M CB 2.579 35.167 32.600 -0.020 0.000 1.687 101 M HN 0.395 nan 8.290 nan 0.000 0.449 102 W N 1.924 123.230 121.300 0.010 0.000 2.253 102 W HA 0.207 4.868 4.660 0.001 0.000 0.322 102 W C 0.417 176.948 176.519 0.019 0.000 1.342 102 W CA 0.152 57.504 57.345 0.012 0.000 1.218 102 W CB 0.335 29.800 29.460 0.008 0.000 1.205 102 W HN 0.486 nan 8.180 nan 0.000 0.551 103 E N 2.848 123.229 120.200 0.302 0.000 2.129 103 E HA 0.517 4.868 4.350 0.001 0.000 0.268 103 E C -0.733 175.975 176.600 0.180 0.000 0.900 103 E CA -0.783 55.729 56.400 0.187 0.000 0.755 103 E CB 0.998 30.772 29.700 0.124 0.000 1.117 103 E HN 0.489 nan 8.360 nan 0.000 0.410 104 A N 4.069 126.974 122.820 0.142 0.000 2.451 104 A HA 0.249 4.569 4.320 0.001 0.000 0.266 104 A C 0.559 178.205 177.584 0.104 0.000 1.119 104 A CA -0.317 51.787 52.037 0.111 0.000 0.786 104 A CB 0.694 19.755 19.000 0.102 0.000 1.061 104 A HN 0.563 nan 8.150 nan 0.000 0.503 105 V N 2.252 122.220 119.914 0.091 0.000 2.806 105 V HA 0.115 4.236 4.120 0.001 0.000 0.239 105 V C 1.232 177.368 176.094 0.071 0.000 1.113 105 V CA 1.758 64.107 62.300 0.081 0.000 1.137 105 V CB -0.176 31.693 31.823 0.076 0.000 0.865 105 V HN 1.006 nan 8.190 nan 0.000 0.482 106 T N -0.964 113.625 114.554 0.059 0.000 2.896 106 T HA 0.739 5.089 4.350 0.001 0.000 0.297 106 T C -1.426 173.295 174.700 0.036 0.000 1.108 106 T CA -0.552 61.574 62.100 0.043 0.000 1.004 106 T CB 2.511 71.394 68.868 0.025 0.000 1.159 106 T HN 0.087 nan 8.240 nan 0.000 0.499 107 L N 0.823 122.056 121.223 0.017 0.000 2.410 107 L HA 0.691 5.031 4.340 0.001 0.000 0.270 107 L C -1.040 175.784 176.870 -0.077 0.000 0.983 107 L CA -0.537 54.295 54.840 -0.013 0.000 0.822 107 L CB 1.846 43.919 42.059 0.022 0.000 1.285 107 L HN 0.755 nan 8.230 nan 0.000 0.409 108 K N 3.103 123.450 120.400 -0.089 0.000 2.244 108 K HA 0.690 5.010 4.320 0.001 0.000 0.260 108 K C -1.032 175.455 176.600 -0.189 0.000 0.951 108 K CA -0.622 55.611 56.287 -0.089 0.000 0.826 108 K CB 1.986 34.510 32.500 0.040 0.000 1.108 108 K HN 0.691 nan 8.250 nan 0.000 0.433 109 T N 1.848 116.238 114.554 -0.273 0.000 2.923 109 T HA 0.358 4.708 4.350 0.001 0.000 0.311 109 T C -2.064 172.442 174.700 -0.323 0.000 1.183 109 T CA -0.654 61.172 62.100 -0.457 0.000 1.020 109 T CB 1.247 69.491 68.868 -1.039 0.000 1.165 109 T HN 0.836 nan 8.240 nan 0.000 0.482 110 E N 1.406 121.471 120.200 -0.225 0.000 2.409 110 E HA 0.518 4.869 4.350 0.001 0.000 0.280 110 E C -1.743 174.787 176.600 -0.116 0.000 1.079 110 E CA -1.044 55.248 56.400 -0.181 0.000 0.840 110 E CB 0.884 30.510 29.700 -0.123 0.000 1.309 110 E HN 0.392 nan 8.360 nan 0.000 0.447 111 V N 2.087 121.943 119.914 -0.098 0.000 2.555 111 V HA 0.243 4.364 4.120 0.001 0.000 0.286 111 V C 0.237 176.309 176.094 -0.037 0.000 1.044 111 V CA -0.132 62.143 62.300 -0.041 0.000 1.026 111 V CB 0.391 32.194 31.823 -0.033 0.000 0.981 111 V HN 0.465 nan 8.190 nan 0.000 0.480 112 I N 4.060 124.624 120.570 -0.010 0.000 2.321 112 I HA 0.613 4.783 4.170 0.001 0.000 0.291 112 I C 1.038 177.131 176.117 -0.039 0.000 0.998 112 I CA 0.063 61.343 61.300 -0.033 0.000 1.227 112 I CB 1.158 39.145 38.000 -0.023 0.000 1.368 112 I HN 0.866 nan 8.210 nan 0.000 0.466 113 G N 4.132 112.901 108.800 -0.052 0.000 2.141 113 G HA2 -0.217 3.743 3.960 0.001 0.000 0.195 113 G HA3 -0.217 3.743 3.960 0.001 0.000 0.195 113 G C 0.602 175.477 174.900 -0.042 0.000 1.012 113 G CA 0.061 45.132 45.100 -0.049 0.000 0.696 113 G HN 0.698 nan 8.290 nan 0.000 0.508 114 V N -1.589 118.299 119.914 -0.043 0.000 2.392 114 V HA -0.131 3.990 4.120 0.001 0.000 0.249 114 V C 2.841 178.916 176.094 -0.033 0.000 1.059 114 V CA 3.139 65.415 62.300 -0.040 0.000 1.051 114 V CB -1.412 30.378 31.823 -0.055 0.000 0.658 114 V HN 1.134 nan 8.190 nan 0.000 0.455 115 T N -0.116 114.419 114.554 -0.032 0.000 2.962 115 T HA -0.145 4.206 4.350 0.001 0.000 0.270 115 T C 1.973 176.662 174.700 -0.018 0.000 1.088 115 T CA 1.520 63.607 62.100 -0.022 0.000 1.127 115 T CB -0.786 68.071 68.868 -0.019 0.000 0.883 115 T HN 0.893 nan 8.240 nan 0.000 0.493 116 S N 2.223 117.906 115.700 -0.028 0.000 2.419 116 S HA -0.021 4.449 4.470 0.001 0.000 0.235 116 S C 1.892 176.467 174.600 -0.042 0.000 1.019 116 S CA 0.789 58.969 58.200 -0.034 0.000 0.982 116 S CB -1.056 62.117 63.200 -0.045 0.000 0.789 116 S HN 0.615 nan 8.310 nan 0.000 0.490 117 L N 0.034 121.239 121.223 -0.029 0.000 2.551 117 L HA 0.172 4.512 4.340 0.001 0.000 0.228 117 L C 2.254 179.123 176.870 -0.002 0.000 1.153 117 L CA 0.563 55.395 54.840 -0.014 0.000 0.851 117 L CB -0.659 41.402 42.059 0.003 0.000 0.959 117 L HN 0.383 nan 8.230 nan 0.000 0.451 118 M N -0.829 118.768 119.600 -0.005 0.000 2.595 118 M HA -0.008 4.472 4.480 0.001 0.000 0.248 118 M C 0.638 176.937 176.300 -0.001 0.000 1.119 118 M CA 0.177 55.484 55.300 0.012 0.000 1.079 118 M CB -0.287 32.327 32.600 0.024 0.000 1.472 118 M HN 0.131 nan 8.290 nan 0.000 0.501 119 N N 2.165 120.822 118.700 -0.073 0.000 2.406 119 N HA 0.040 4.780 4.740 0.001 0.000 0.269 119 N C 0.120 175.479 175.510 -0.251 0.000 1.210 119 N CA 0.147 53.030 53.050 -0.278 0.000 0.966 119 N CB 0.690 38.978 38.487 -0.333 0.000 1.293 119 N HN 0.128 nan 8.380 nan 0.000 0.491 120 V N 1.541 121.355 119.914 -0.166 0.000 3.121 120 V HA 0.325 4.445 4.120 0.001 0.000 0.344 120 V C 0.310 176.424 176.094 0.034 0.000 1.390 120 V CA 0.040 62.337 62.300 -0.006 0.000 1.177 120 V CB -0.945 30.911 31.823 0.055 0.000 1.163 120 V HN 0.665 nan 8.190 nan 0.000 0.484 121 H N -2.744 116.366 119.070 0.067 0.000 3.233 121 H HA 0.469 5.025 4.556 0.000 0.000 0.263 121 H C 1.044 176.405 175.328 0.054 0.000 1.168 121 H CA 0.398 56.474 56.048 0.047 0.000 1.159 121 H CB 0.179 29.955 29.762 0.023 0.000 1.593 121 H HN 0.303 nan 8.280 nan 0.000 0.580 122 S N 1.727 117.407 115.700 -0.033 0.000 3.489 122 S HA 0.135 4.605 4.470 0.001 0.000 0.227 122 S C 0.191 174.874 174.600 0.139 0.000 1.360 122 S CA -0.436 57.778 58.200 0.024 0.000 0.934 122 S CB -1.096 62.032 63.200 -0.119 0.000 1.410 122 S HN 0.606 nan 8.310 nan 0.000 0.483 123 N N 1.915 120.688 118.700 0.121 0.000 2.716 123 N HA -0.147 4.593 4.740 0.001 0.000 0.250 123 N C 0.247 175.843 175.510 0.144 0.000 1.033 123 N CA 0.975 54.090 53.050 0.108 0.000 0.727 123 N CB -1.145 37.385 38.487 0.072 0.000 0.950 123 N HN 0.721 nan 8.380 nan 0.000 0.541 124 G N -0.586 108.304 108.800 0.149 0.000 2.510 124 G HA2 0.352 4.313 3.960 0.001 0.000 0.280 124 G HA3 0.352 4.313 3.960 0.001 0.000 0.280 124 G C -0.612 174.233 174.900 -0.092 0.000 1.386 124 G CA -0.467 44.624 45.100 -0.013 0.000 1.047 124 G HN 0.401 nan 8.290 nan 0.000 0.527 125 Q N 0.008 119.709 119.800 -0.166 0.000 2.340 125 Q HA 0.516 4.857 4.340 0.001 0.000 0.259 125 Q C 0.125 176.067 176.000 -0.097 0.000 0.964 125 Q CA -0.782 54.945 55.803 -0.127 0.000 0.900 125 Q CB 1.009 29.654 28.738 -0.156 0.000 1.228 125 Q HN 0.643 nan 8.270 nan 0.000 0.449 126 A N 3.115 125.887 122.820 -0.081 0.000 2.546 126 A HA 0.030 4.351 4.320 0.001 0.000 0.243 126 A C 1.227 178.742 177.584 -0.114 0.000 1.063 126 A CA 0.541 52.515 52.037 -0.104 0.000 0.757 126 A CB 0.190 19.133 19.000 -0.095 0.000 0.991 126 A HN 0.961 nan 8.150 nan 0.000 0.503 127 T N 0.087 114.542 114.554 -0.165 0.000 2.951 127 T HA 0.029 4.379 4.350 0.001 0.000 0.268 127 T C 0.704 175.389 174.700 -0.024 0.000 1.073 127 T CA 1.510 63.551 62.100 -0.099 0.000 1.134 127 T CB -0.538 68.288 68.868 -0.070 0.000 0.884 127 T HN 1.009 nan 8.240 nan 0.000 0.479 128 H N -1.565 117.503 119.070 -0.004 0.000 2.948 128 H HA 0.417 4.972 4.556 -0.001 0.000 0.315 128 H C -1.838 173.489 175.328 -0.002 0.000 1.360 128 H CA -1.073 54.973 56.048 -0.004 0.000 1.125 128 H CB 0.202 29.963 29.762 -0.001 0.000 1.844 128 H HN -0.113 nan 8.280 nan 0.000 0.529 129 D N 1.527 122.038 120.400 0.184 0.000 2.520 129 D HA 0.005 4.646 4.640 0.001 0.000 0.243 129 D C 0.592 176.975 176.300 0.138 0.000 1.160 129 D CA 0.994 55.060 54.000 0.109 0.000 0.877 129 D CB -0.018 40.835 40.800 0.087 0.000 1.150 129 D HN 0.555 nan 8.370 nan 0.000 0.494 130 N N 0.360 119.083 118.700 0.039 0.000 2.965 130 N HA -0.131 4.609 4.740 0.001 0.000 0.232 130 N C 0.699 176.192 175.510 -0.028 0.000 0.913 130 N CA 1.276 54.342 53.050 0.027 0.000 0.981 130 N CB -1.319 37.207 38.487 0.066 0.000 1.077 130 N HN 0.534 nan 8.380 nan 0.000 0.589 131 G N -0.241 108.431 108.800 -0.213 0.000 2.580 131 G HA2 0.649 4.609 3.960 0.001 0.000 0.278 131 G HA3 0.649 4.609 3.960 0.001 0.000 0.278 131 G C 0.382 175.152 174.900 -0.216 0.000 1.212 131 G CA 0.301 45.142 45.100 -0.431 0.000 0.939 131 G HN 0.406 nan 8.290 nan 0.000 0.513 132 A N -0.776 121.953 122.820 -0.152 0.000 2.346 132 A HA 0.639 4.960 4.320 0.001 0.000 0.252 132 A C 1.081 178.627 177.584 -0.064 0.000 1.089 132 A CA 0.330 52.334 52.037 -0.055 0.000 0.797 132 A CB -0.107 18.891 19.000 -0.003 0.000 1.047 132 A HN 1.434 nan 8.150 nan 0.000 0.494 133 G N -0.022 108.774 108.800 -0.007 0.000 2.441 133 G HA2 0.374 4.334 3.960 0.001 0.000 0.243 133 G HA3 0.374 4.334 3.960 0.001 0.000 0.243 133 G C 0.158 175.056 174.900 -0.003 0.000 1.281 133 G CA -0.422 44.676 45.100 -0.003 0.000 0.854 133 G HN 0.849 nan 8.290 nan 0.000 0.560 134 K N 2.924 123.301 120.400 -0.038 0.000 2.472 134 K HA 0.086 4.407 4.320 0.001 0.000 0.280 134 K C -1.729 174.886 176.600 0.025 0.000 1.028 134 K CA -0.910 55.359 56.287 -0.030 0.000 1.045 134 K CB 0.524 32.978 32.500 -0.077 0.000 0.902 134 K HN 0.271 nan 8.250 nan 0.000 0.478 135 P HA 0.029 nan 4.420 nan 0.000 0.276 135 P C -0.569 176.802 177.300 0.119 0.000 1.261 135 P CA -0.549 62.612 63.100 0.101 0.000 0.800 135 P CB 0.599 32.338 31.700 0.066 0.000 1.066 136 V N 2.252 122.268 119.914 0.170 0.000 2.557 136 V HA 0.007 4.128 4.120 0.001 0.000 0.301 136 V C 0.890 177.044 176.094 0.101 0.000 1.026 136 V CA 1.101 63.499 62.300 0.163 0.000 1.137 136 V CB -0.942 30.971 31.823 0.151 0.000 0.917 136 V HN 0.766 nan 8.190 nan 0.000 0.484 137 Q N 4.091 123.942 119.800 0.085 0.000 2.782 137 Q HA 0.703 5.044 4.340 0.001 0.000 0.308 137 Q C -0.179 175.862 176.000 0.067 0.000 0.883 137 Q CA -0.447 55.399 55.803 0.071 0.000 0.755 137 Q CB 2.001 30.767 28.738 0.047 0.000 1.454 137 Q HN 1.300 nan 8.270 nan 0.000 0.452 138 G N -0.004 108.840 108.800 0.073 0.000 2.526 138 G HA2 -0.127 3.834 3.960 0.001 0.000 0.250 138 G HA3 -0.127 3.834 3.960 0.001 0.000 0.250 138 G C -0.682 174.304 174.900 0.144 0.000 1.289 138 G CA -0.482 44.663 45.100 0.075 0.000 0.947 138 G HN 0.823 nan 8.290 nan 0.000 0.517 139 T N 1.191 115.852 114.554 0.179 0.000 2.849 139 T HA 0.423 4.774 4.350 0.001 0.000 0.289 139 T C 0.895 175.775 174.700 0.300 0.000 1.010 139 T CA 1.330 63.580 62.100 0.251 0.000 1.161 139 T CB -0.060 68.998 68.868 0.318 0.000 0.989 139 T HN 1.825 nan 8.240 nan 0.000 0.523 140 S N 2.655 118.474 115.700 0.198 0.000 2.542 140 S HA 0.785 5.256 4.470 0.001 0.000 0.293 140 S C -1.220 173.455 174.600 0.125 0.000 1.089 140 S CA -1.054 57.218 58.200 0.120 0.000 0.961 140 S CB 1.670 64.966 63.200 0.160 0.000 1.062 140 S HN 0.513 nan 8.310 nan 0.000 0.483 141 F N 2.688 122.489 119.950 -0.248 0.000 2.579 141 F HA 0.469 4.997 4.527 0.000 0.000 0.325 141 F C -0.994 174.632 175.800 -0.290 0.000 1.162 141 F CA -0.536 57.353 58.000 -0.185 0.000 0.946 141 F CB 1.376 40.258 39.000 -0.197 0.000 1.211 141 F HN 0.776 nan 8.300 nan 0.000 0.447 142 H N 7.201 126.053 119.070 -0.363 0.000 2.587 142 H HA 0.413 4.970 4.556 0.001 0.000 0.325 142 H C -1.515 173.608 175.328 -0.341 0.000 1.012 142 H CA -0.422 55.483 56.048 -0.238 0.000 1.213 142 H CB 1.980 31.717 29.762 -0.041 0.000 1.431 142 H HN 0.665 nan 8.280 nan 0.000 0.492 143 F N 5.273 125.049 119.950 -0.291 0.000 2.608 143 F HA 0.500 5.027 4.527 0.001 0.000 0.309 143 F C -2.000 173.909 175.800 0.181 0.000 1.103 143 F CA -1.045 56.806 58.000 -0.250 0.000 0.954 143 F CB 1.458 40.160 39.000 -0.497 0.000 1.267 143 F HN 0.366 nan 8.300 nan 0.000 0.444 144 F N 2.140 121.621 119.950 -0.781 0.000 2.619 144 F HA 0.827 5.354 4.527 0.001 0.000 0.308 144 F C -1.341 174.162 175.800 -0.496 0.000 1.097 144 F CA -0.880 56.868 58.000 -0.421 0.000 0.953 144 F CB 1.518 40.462 39.000 -0.093 0.000 1.287 144 F HN 0.559 nan 8.300 nan 0.000 0.446 145 S N 0.963 116.709 115.700 0.077 0.000 2.564 145 S HA 0.885 5.356 4.470 0.001 0.000 0.274 145 S C -1.875 172.908 174.600 0.305 0.000 1.124 145 S CA -0.781 57.521 58.200 0.169 0.000 0.869 145 S CB 1.735 65.028 63.200 0.156 0.000 1.105 145 S HN 0.896 nan 8.310 nan 0.000 0.472 146 V N 1.239 121.322 119.914 0.282 0.000 2.531 146 V HA 0.914 5.034 4.120 0.001 0.000 0.301 146 V C 0.528 176.721 176.094 0.166 0.000 1.034 146 V CA 0.079 62.508 62.300 0.214 0.000 0.865 146 V CB 1.326 33.295 31.823 0.244 0.000 0.995 146 V HN 1.356 nan 8.190 nan 0.000 0.424 147 G N 1.972 110.859 108.800 0.145 0.000 2.690 147 G HA2 0.553 4.514 3.960 0.001 0.000 0.291 147 G HA3 0.553 4.514 3.960 0.001 0.000 0.291 147 G C 0.307 175.291 174.900 0.140 0.000 1.403 147 G CA 0.016 45.189 45.100 0.121 0.000 0.864 147 G HN 0.920 nan 8.290 nan 0.000 0.480 148 G N -0.974 107.886 108.800 0.100 0.000 3.233 148 G HA2 0.486 4.446 3.960 0.001 0.000 0.227 148 G HA3 0.486 4.446 3.960 0.001 0.000 0.227 148 G C 0.316 175.259 174.900 0.071 0.000 1.175 148 G CA 0.618 45.790 45.100 0.119 0.000 0.781 148 G HN 0.918 nan 8.290 nan 0.000 0.542 149 E N -2.043 118.104 120.200 -0.088 0.000 2.432 149 E HA 0.570 4.920 4.350 0.001 0.000 0.279 149 E C -0.752 175.288 176.600 -0.935 0.000 1.099 149 E CA -1.164 54.925 56.400 -0.517 0.000 0.859 149 E CB 0.334 29.862 29.700 -0.286 0.000 1.402 149 E HN 0.079 nan 8.360 nan 0.000 0.451 150 A N 1.041 123.116 122.820 -1.240 0.000 2.531 150 A HA 0.267 4.587 4.320 0.001 0.000 0.236 150 A C 0.080 177.494 177.584 -0.284 0.000 1.062 150 A CA -0.340 51.228 52.037 -0.780 0.000 0.760 150 A CB -0.055 18.651 19.000 -0.491 0.000 0.995 150 A HN 0.510 nan 8.150 nan 0.000 0.501 151 L N 1.913 123.035 121.223 -0.168 0.000 2.540 151 L HA 0.127 4.467 4.340 0.001 0.000 0.276 151 L C 0.333 177.084 176.870 -0.198 0.000 1.212 151 L CA 0.908 55.675 54.840 -0.122 0.000 0.893 151 L CB 0.004 42.013 42.059 -0.083 0.000 1.138 151 L HN 0.733 nan 8.230 nan 0.000 0.491 152 E N 5.583 125.678 120.200 -0.175 0.000 2.227 152 E HA 0.450 4.800 4.350 0.001 0.000 0.282 152 E C -0.988 175.421 176.600 -0.319 0.000 1.015 152 E CA -0.358 55.885 56.400 -0.261 0.000 0.823 152 E CB 1.132 30.723 29.700 -0.181 0.000 1.081 152 E HN 0.548 nan 8.360 nan 0.000 0.396 153 L N 2.515 123.495 121.223 -0.406 0.000 2.334 153 L HA 0.431 4.772 4.340 0.001 0.000 0.273 153 L C -0.403 176.427 176.870 -0.066 0.000 1.013 153 L CA -1.027 53.624 54.840 -0.314 0.000 0.816 153 L CB 1.637 43.359 42.059 -0.563 0.000 1.278 153 L HN 0.405 nan 8.230 nan 0.000 0.431 154 Q N 1.041 120.898 119.800 0.095 0.000 2.330 154 Q HA 0.548 4.889 4.340 0.001 0.000 0.269 154 Q C -0.486 175.665 176.000 0.252 0.000 1.022 154 Q CA -0.387 55.522 55.803 0.177 0.000 0.796 154 Q CB 2.146 30.916 28.738 0.054 0.000 1.271 154 Q HN 0.683 nan 8.270 nan 0.000 0.450 155 G N 2.113 111.027 108.800 0.191 0.000 2.370 155 G HA2 0.543 4.504 3.960 0.001 0.000 0.272 155 G HA3 0.543 4.504 3.960 0.001 0.000 0.272 155 G C -1.057 173.737 174.900 -0.177 0.000 1.208 155 G CA -0.272 44.622 45.100 -0.344 0.000 0.856 155 G HN 0.500 nan 8.290 nan 0.000 0.500 156 V N 3.484 123.254 119.914 -0.240 0.000 2.686 156 V HA 0.434 4.554 4.120 0.001 0.000 0.306 156 V C -0.200 175.806 176.094 -0.146 0.000 1.065 156 V CA -0.646 61.581 62.300 -0.122 0.000 0.894 156 V CB 1.739 33.532 31.823 -0.049 0.000 1.004 156 V HN 0.652 nan 8.190 nan 0.000 0.424 157 L N 3.554 124.732 121.223 -0.075 0.000 2.322 157 L HA 0.484 4.824 4.340 0.001 0.000 0.281 157 L C 0.811 177.719 176.870 0.064 0.000 1.014 157 L CA -0.482 54.352 54.840 -0.011 0.000 0.815 157 L CB 1.726 43.791 42.059 0.010 0.000 1.247 157 L HN 0.682 nan 8.230 nan 0.000 0.421 158 F N 2.098 122.020 119.950 -0.048 0.000 2.134 158 F HA -0.112 4.415 4.527 0.001 0.000 0.299 158 F C 1.004 176.772 175.800 -0.054 0.000 1.097 158 F CA 1.221 59.191 58.000 -0.049 0.000 1.264 158 F CB 0.217 39.165 39.000 -0.086 0.000 1.001 158 F HN 0.598 nan 8.300 nan 0.000 0.479 159 N N -0.953 117.716 118.700 -0.052 0.000 2.519 159 N HA 0.022 4.762 4.740 0.001 0.000 0.286 159 N C 0.282 175.761 175.510 -0.053 0.000 1.079 159 N CA -0.407 52.534 53.050 -0.181 0.000 0.878 159 N CB 0.795 38.949 38.487 -0.555 0.000 1.375 159 N HN 0.212 nan 8.380 nan 0.000 0.514 160 Y N 3.659 123.931 120.300 -0.047 0.000 2.497 160 Y HA 0.130 4.680 4.550 0.001 0.000 0.292 160 Y C 1.334 177.221 175.900 -0.021 0.000 1.137 160 Y CA 0.727 58.817 58.100 -0.016 0.000 1.285 160 Y CB -0.044 38.423 38.460 0.013 0.000 0.991 160 Y HN 0.454 nan 8.280 nan 0.000 0.556 161 R N 0.371 120.469 120.500 -0.670 0.000 2.310 161 R HA 0.105 4.446 4.340 0.001 0.000 0.202 161 R C 0.164 176.250 176.300 -0.356 0.000 0.933 161 R CA 0.366 56.115 56.100 -0.584 0.000 1.054 161 R CB -0.137 29.810 30.300 -0.589 0.000 0.985 161 R HN 0.183 nan 8.270 nan 0.000 0.489 162 T N 2.360 116.703 114.554 -0.352 0.000 2.866 162 T HA -0.011 4.339 4.350 0.001 0.000 0.293 162 T C 0.160 174.532 174.700 -0.547 0.000 1.005 162 T CA 0.706 62.514 62.100 -0.486 0.000 1.162 162 T CB 0.508 68.997 68.868 -0.632 0.000 0.968 162 T HN 0.035 nan 8.240 nan 0.000 0.530 163 K N 3.612 123.703 120.400 -0.516 0.000 2.268 163 K HA 0.242 4.563 4.320 0.001 0.000 0.276 163 K C -0.724 175.519 176.600 -0.594 0.000 1.080 163 K CA -0.379 55.641 56.287 -0.446 0.000 0.910 163 K CB 0.553 32.893 32.500 -0.268 0.000 1.163 163 K HN 0.526 nan 8.250 nan 0.000 0.465 164 Y N 3.775 123.699 120.300 -0.628 0.000 2.309 164 Y HA 0.147 4.698 4.550 0.001 0.000 0.327 164 Y C -1.596 173.976 175.900 -0.545 0.000 1.172 164 Y CA -1.951 55.748 58.100 -0.668 0.000 1.280 164 Y CB 0.282 38.189 38.460 -0.921 0.000 1.234 164 Y HN 0.505 nan 8.280 nan 0.000 0.512 165 P HA 0.091 nan 4.420 nan 0.000 0.278 165 P C -0.982 176.395 177.300 0.129 0.000 1.258 165 P CA -0.532 62.574 63.100 0.009 0.000 0.811 165 P CB 0.972 32.691 31.700 0.032 0.000 1.063 166 D N -0.313 120.157 120.400 0.116 0.000 2.472 166 D HA 0.311 4.951 4.640 0.001 0.000 0.237 166 D C 1.572 177.943 176.300 0.117 0.000 1.141 166 D CA 1.797 55.880 54.000 0.139 0.000 0.875 166 D CB -0.260 40.594 40.800 0.089 0.000 1.192 166 D HN 0.714 nan 8.370 nan 0.000 0.450 167 G N 1.147 110.012 108.800 0.109 0.000 2.195 167 G HA2 -0.234 3.726 3.960 0.001 0.000 0.246 167 G HA3 -0.234 3.726 3.960 0.001 0.000 0.246 167 G C 0.488 175.429 174.900 0.067 0.000 0.984 167 G CA 0.489 45.630 45.100 0.069 0.000 0.633 167 G HN 0.831 nan 8.290 nan 0.000 0.525 168 T N -0.887 113.751 114.554 0.140 0.000 2.925 168 T HA 0.757 5.107 4.350 0.001 0.000 0.285 168 T C 0.001 174.770 174.700 0.114 0.000 1.021 168 T CA -0.874 61.309 62.100 0.138 0.000 1.042 168 T CB 2.313 71.320 68.868 0.232 0.000 1.037 168 T HN 0.539 nan 8.240 nan 0.000 0.481 169 I N 3.663 124.156 120.570 -0.127 0.000 2.330 169 I HA 0.518 4.688 4.170 0.001 0.000 0.289 169 I C -0.646 175.532 176.117 0.101 0.000 1.001 169 I CA -0.930 60.189 61.300 -0.301 0.000 1.193 169 I CB 0.483 38.024 38.000 -0.765 0.000 1.345 169 I HN 0.709 nan 8.210 nan 0.000 0.461 170 F N 5.204 125.253 119.950 0.165 0.000 2.640 170 F HA 0.781 5.308 4.527 0.001 0.000 0.324 170 F C -2.926 172.915 175.800 0.068 0.000 1.077 170 F CA -3.546 54.494 58.000 0.067 0.000 0.965 170 F CB 0.009 38.875 39.000 -0.224 0.000 1.351 170 F HN 0.097 nan 8.300 nan 0.000 0.487 171 P HA 0.141 nan 4.420 nan 0.000 0.262 171 P C -1.091 176.232 177.300 0.039 0.000 1.199 171 P CA 0.019 62.932 63.100 -0.312 0.000 0.763 171 P CB 0.468 31.544 31.700 -1.040 0.000 0.790 172 K N 2.739 123.237 120.400 0.164 0.000 2.095 172 K HA 0.278 4.598 4.320 0.001 0.000 0.252 172 K C 0.411 177.180 176.600 0.281 0.000 0.977 172 K CA -0.654 55.751 56.287 0.197 0.000 0.900 172 K CB 0.514 33.067 32.500 0.088 0.000 1.060 172 K HN 0.327 nan 8.250 nan 0.000 0.449 173 N N -0.279 118.555 118.700 0.224 0.000 2.740 173 N HA -0.196 4.544 4.740 0.001 0.000 0.248 173 N C -0.927 174.738 175.510 0.258 0.000 1.062 173 N CA 0.907 54.074 53.050 0.196 0.000 0.704 173 N CB -1.421 37.142 38.487 0.128 0.000 0.968 173 N HN 0.734 nan 8.380 nan 0.000 0.547 174 A N 0.203 123.201 122.820 0.297 0.000 2.511 174 A HA 0.465 4.785 4.320 0.001 0.000 0.242 174 A C 1.152 178.910 177.584 0.289 0.000 1.069 174 A CA 0.847 53.080 52.037 0.327 0.000 0.763 174 A CB 0.366 19.517 19.000 0.251 0.000 1.001 174 A HN 0.470 nan 8.150 nan 0.000 0.498 175 T N -1.369 113.281 114.554 0.160 0.000 2.888 175 T HA 0.413 4.764 4.350 0.001 0.000 0.288 175 T C 0.835 175.201 174.700 -0.556 0.000 1.063 175 T CA 0.071 62.095 62.100 -0.127 0.000 1.010 175 T CB 0.979 69.783 68.868 -0.106 0.000 1.214 175 T HN 0.911 nan 8.240 nan 0.000 0.533 176 V N 0.971 120.272 119.914 -1.020 0.000 2.594 176 V HA -0.127 3.993 4.120 0.001 0.000 0.253 176 V C 2.261 178.154 176.094 -0.335 0.000 1.069 176 V CA 1.782 63.516 62.300 -0.944 0.000 1.082 176 V CB -0.875 30.544 31.823 -0.674 0.000 0.680 176 V HN 0.795 nan 8.190 nan 0.000 0.469 177 Q N -0.332 119.334 119.800 -0.223 0.000 2.364 177 Q HA -0.051 4.289 4.340 0.001 0.000 0.207 177 Q C 2.327 178.303 176.000 -0.040 0.000 0.970 177 Q CA 1.421 57.161 55.803 -0.106 0.000 0.888 177 Q CB -0.421 28.265 28.738 -0.087 0.000 0.951 177 Q HN 0.682 nan 8.270 nan 0.000 0.469 178 S N 1.256 116.957 115.700 0.002 0.000 2.469 178 S HA -0.118 4.352 4.470 0.001 0.000 0.238 178 S C 1.646 176.279 174.600 0.055 0.000 0.998 178 S CA 0.646 58.916 58.200 0.117 0.000 0.957 178 S CB -0.022 63.322 63.200 0.241 0.000 0.764 178 S HN 0.440 nan 8.310 nan 0.000 0.514 179 Q N 0.246 120.058 119.800 0.019 0.000 2.435 179 Q HA -0.009 4.332 4.340 0.001 0.000 0.207 179 Q C 2.003 177.999 176.000 -0.006 0.000 0.956 179 Q CA 1.136 56.943 55.803 0.007 0.000 0.917 179 Q CB 0.047 28.786 28.738 0.002 0.000 0.997 179 Q HN 0.687 nan 8.270 nan 0.000 0.497 180 V N -5.250 114.661 119.914 -0.005 0.000 3.102 180 V HA 0.339 4.459 4.120 0.001 0.000 0.225 180 V C 0.321 176.419 176.094 0.006 0.000 1.301 180 V CA -0.230 62.069 62.300 -0.002 0.000 1.308 180 V CB 0.994 32.810 31.823 -0.011 0.000 1.129 180 V HN 0.069 nan 8.190 nan 0.000 0.502 181 M N 2.528 122.130 119.600 0.005 0.000 2.362 181 M HA 0.472 4.953 4.480 0.001 0.000 0.242 181 M C -2.227 174.069 176.300 -0.006 0.000 0.995 181 M CA -0.099 55.207 55.300 0.009 0.000 0.904 181 M CB 1.560 34.161 32.600 0.002 0.000 2.202 181 M HN 0.529 nan 8.290 nan 0.000 0.464 182 N N 1.659 120.362 118.700 0.004 0.000 2.491 182 N HA 0.357 5.097 4.740 0.001 0.000 0.274 182 N C 0.693 176.112 175.510 -0.152 0.000 1.023 182 N CA 0.031 53.020 53.050 -0.101 0.000 0.902 182 N CB 1.565 39.949 38.487 -0.173 0.000 1.267 182 N HN 0.706 nan 8.380 nan 0.000 0.503 183 T N -0.366 114.116 114.554 -0.120 0.000 3.051 183 T HA -0.076 4.275 4.350 0.001 0.000 0.269 183 T C 1.174 175.804 174.700 -0.116 0.000 1.127 183 T CA 0.845 62.894 62.100 -0.086 0.000 1.107 183 T CB 0.060 68.893 68.868 -0.059 0.000 0.898 183 T HN 0.623 nan 8.240 nan 0.000 0.517 184 E N 0.874 120.937 120.200 -0.229 0.000 2.204 184 E HA -0.150 4.201 4.350 0.001 0.000 0.194 184 E C 0.161 176.688 176.600 -0.122 0.000 0.989 184 E CA 0.497 56.771 56.400 -0.209 0.000 0.824 184 E CB -0.045 29.494 29.700 -0.268 0.000 0.756 184 E HN 0.640 nan 8.360 nan 0.000 0.477 185 H N 1.678 120.774 119.070 0.044 0.000 3.195 185 H HA 0.161 4.718 4.556 0.001 0.000 0.241 185 H C -0.456 174.988 175.328 0.193 0.000 1.823 185 H CA 0.262 56.378 56.048 0.113 0.000 1.466 185 H CB -0.320 29.446 29.762 0.007 0.000 1.819 185 H HN -0.091 nan 8.280 nan 0.000 0.575 186 K N 1.431 121.949 120.400 0.196 0.000 2.221 186 K HA 0.794 5.114 4.320 0.001 0.000 0.258 186 K C -0.093 176.444 176.600 -0.105 0.000 0.944 186 K CA -0.758 55.543 56.287 0.023 0.000 0.823 186 K CB 3.035 35.477 32.500 -0.098 0.000 1.113 186 K HN 0.487 nan 8.250 nan 0.000 0.431 187 A N 2.273 124.869 122.820 -0.372 0.000 2.609 187 A HA 0.689 5.009 4.320 0.001 0.000 0.291 187 A C -1.876 175.227 177.584 -0.802 0.000 1.096 187 A CA -0.771 50.909 52.037 -0.596 0.000 0.684 187 A CB 0.908 19.392 19.000 -0.861 0.000 1.282 187 A HN 0.523 nan 8.150 nan 0.000 0.412 188 Y N -0.102 119.923 120.300 -0.458 0.000 2.360 188 Y HA 0.510 5.060 4.550 0.001 0.000 0.337 188 Y C 0.277 175.701 175.900 -0.793 0.000 1.039 188 Y CA -0.716 57.090 58.100 -0.490 0.000 1.109 188 Y CB 1.689 39.967 38.460 -0.304 0.000 1.201 188 Y HN 0.509 nan 8.280 nan 0.000 0.458 189 L N 4.937 125.778 121.223 -0.637 0.000 2.415 189 L HA 0.186 4.526 4.340 0.001 0.000 0.269 189 L C 0.037 176.741 176.870 -0.277 0.000 1.244 189 L CA 0.047 54.434 54.840 -0.754 0.000 1.113 189 L CB -1.005 40.720 42.059 -0.556 0.000 1.352 189 L HN 0.712 nan 8.230 nan 0.000 0.433 190 D N 1.451 121.759 120.400 -0.153 0.000 2.479 190 D HA 0.157 4.798 4.640 0.001 0.000 0.218 190 D C 0.104 176.484 176.300 0.133 0.000 1.177 190 D CA -0.122 53.908 54.000 0.051 0.000 0.830 190 D CB 0.138 40.958 40.800 0.034 0.000 1.014 190 D HN 0.340 nan 8.370 nan 0.000 0.503 191 K N -0.024 120.504 120.400 0.213 0.000 2.543 191 K HA 0.334 4.655 4.320 0.001 0.000 0.255 191 K C -1.505 175.218 176.600 0.205 0.000 0.934 191 K CA -0.721 55.682 56.287 0.195 0.000 0.810 191 K CB 1.703 34.311 32.500 0.180 0.000 1.315 191 K HN -0.142 nan 8.250 nan 0.000 0.433 192 N N 1.960 120.736 118.700 0.127 0.000 2.503 192 N HA 0.128 4.869 4.740 0.001 0.000 0.267 192 N C -0.746 174.834 175.510 0.115 0.000 1.214 192 N CA 0.507 53.630 53.050 0.123 0.000 0.959 192 N CB 0.523 39.057 38.487 0.079 0.000 1.142 192 N HN 0.627 nan 8.380 nan 0.000 0.455 193 K N -0.407 120.068 120.400 0.125 0.000 3.129 193 K HA -0.250 4.071 4.320 0.001 0.000 0.273 193 K C -0.350 176.300 176.600 0.084 0.000 1.123 193 K CA 0.726 57.074 56.287 0.102 0.000 0.800 193 K CB -1.672 30.874 32.500 0.077 0.000 1.238 193 K HN 0.551 nan 8.250 nan 0.000 0.492 194 A N -0.694 122.184 122.820 0.097 0.000 1.878 194 A HA 0.190 4.510 4.320 0.001 0.000 0.201 194 A C -0.130 177.395 177.584 -0.099 0.000 1.684 194 A CA -0.048 51.963 52.037 -0.044 0.000 1.113 194 A CB 0.362 19.258 19.000 -0.173 0.000 1.131 194 A HN 0.215 nan 8.150 nan 0.000 0.472 195 Y N 1.706 122.067 120.300 0.103 0.000 2.454 195 Y HA 0.425 4.975 4.550 0.001 0.000 0.345 195 Y C -2.586 173.509 175.900 0.324 0.000 0.970 195 Y CA -2.767 55.426 58.100 0.155 0.000 1.204 195 Y CB 0.360 38.732 38.460 -0.147 0.000 1.122 195 Y HN 0.171 nan 8.280 nan 0.000 0.514 196 P HA -0.012 nan 4.420 nan 0.000 0.271 196 P C 0.822 178.279 177.300 0.262 0.000 1.216 196 P CA 0.069 63.301 63.100 0.220 0.000 0.771 196 P CB 1.203 32.932 31.700 0.048 0.000 0.864 197 V N 3.878 123.826 119.914 0.057 0.000 2.287 197 V HA -0.277 3.843 4.120 0.001 0.000 0.248 197 V C 2.147 178.171 176.094 -0.118 0.000 1.053 197 V CA 2.442 64.667 62.300 -0.126 0.000 1.027 197 V CB -1.420 30.165 31.823 -0.396 0.000 0.646 197 V HN 0.696 nan 8.190 nan 0.000 0.447 198 E N -0.730 119.377 120.200 -0.154 0.000 2.333 198 E HA -0.197 4.154 4.350 0.001 0.000 0.198 198 E C 1.984 178.481 176.600 -0.172 0.000 1.007 198 E CA 1.634 57.938 56.400 -0.160 0.000 0.845 198 E CB -0.521 29.126 29.700 -0.089 0.000 0.766 198 E HN 0.625 nan 8.360 nan 0.000 0.507 199 C N -0.234 118.910 119.300 -0.261 0.000 2.507 199 C HA 0.174 4.635 4.460 0.001 0.000 0.280 199 C C 0.355 174.957 174.990 -0.648 0.000 1.345 199 C CA -0.420 58.230 59.018 -0.612 0.000 1.736 199 C CB -0.843 26.272 27.740 -1.042 0.000 2.060 199 C HN 0.466 nan 8.230 nan 0.000 0.498 200 W N 0.171 121.439 121.300 -0.053 0.000 2.736 200 W HA 0.607 5.267 4.660 0.001 0.000 0.335 200 W C -0.482 175.979 176.519 -0.096 0.000 1.059 200 W CA -0.685 56.604 57.345 -0.094 0.000 1.226 200 W CB 0.987 30.348 29.460 -0.165 0.000 1.416 200 W HN -0.108 nan 8.180 nan 0.000 0.505 201 V N -0.263 119.699 119.914 0.080 0.000 3.001 201 V HA 0.702 4.823 4.120 0.001 0.000 0.314 201 V C -2.762 173.219 176.094 -0.189 0.000 1.099 201 V CA -3.610 58.657 62.300 -0.055 0.000 0.989 201 V CB 1.558 33.349 31.823 -0.053 0.000 1.040 201 V HN 0.260 nan 8.190 nan 0.000 0.434 202 P HA 0.101 nan 4.420 nan 0.000 0.264 202 P C -0.859 176.255 177.300 -0.309 0.000 1.183 202 P CA 0.453 63.240 63.100 -0.521 0.000 0.763 202 P CB 0.178 31.134 31.700 -1.240 0.000 0.807 203 D N 4.894 125.167 120.400 -0.211 0.000 2.336 203 D HA 0.072 4.712 4.640 0.001 0.000 0.249 203 D C -1.352 174.950 176.300 0.003 0.000 1.213 203 D CA -2.199 51.752 54.000 -0.083 0.000 0.870 203 D CB 0.594 41.340 40.800 -0.089 0.000 1.076 203 D HN 0.196 nan 8.370 nan 0.000 0.483 204 P HA -0.090 nan 4.420 nan 0.000 0.229 204 P C 1.060 178.410 177.300 0.083 0.000 1.160 204 P CA 0.819 64.004 63.100 0.140 0.000 0.777 204 P CB -0.031 31.749 31.700 0.134 0.000 0.814 205 T N -4.095 110.485 114.554 0.043 0.000 3.085 205 T HA 0.116 4.466 4.350 0.001 0.000 0.263 205 T C 1.306 176.019 174.700 0.021 0.000 1.127 205 T CA 0.317 62.433 62.100 0.026 0.000 1.103 205 T CB 0.026 68.899 68.868 0.009 0.000 0.921 205 T HN 0.098 nan 8.240 nan 0.000 0.510 206 R N 0.081 120.595 120.500 0.024 0.000 3.361 206 R HA 0.472 4.812 4.340 0.001 0.000 0.188 206 R C -0.174 176.157 176.300 0.051 0.000 1.441 206 R CA -0.834 55.277 56.100 0.018 0.000 0.810 206 R CB 0.132 30.419 30.300 -0.020 0.000 1.658 206 R HN -0.007 nan 8.270 nan 0.000 0.483 207 N N 1.477 120.203 118.700 0.043 0.000 2.735 207 N HA -0.213 4.527 4.740 0.001 0.000 0.248 207 N C 0.276 175.831 175.510 0.074 0.000 1.083 207 N CA 1.004 54.102 53.050 0.079 0.000 0.703 207 N CB -0.677 37.912 38.487 0.171 0.000 1.005 207 N HN 0.583 nan 8.380 nan 0.000 0.550 208 E N 0.229 120.458 120.200 0.048 0.000 2.204 208 E HA -0.104 4.246 4.350 0.001 0.000 0.194 208 E C 0.962 177.587 176.600 0.042 0.000 0.989 208 E CA 0.824 57.249 56.400 0.042 0.000 0.824 208 E CB 0.085 29.806 29.700 0.034 0.000 0.756 208 E HN 0.270 nan 8.360 nan 0.000 0.477 209 N N -0.094 118.629 118.700 0.039 0.000 2.238 209 N HA 0.056 4.796 4.740 0.001 0.000 0.222 209 N C -1.461 174.080 175.510 0.052 0.000 1.133 209 N CA 0.121 53.194 53.050 0.040 0.000 0.854 209 N CB 0.830 39.331 38.487 0.023 0.000 1.041 209 N HN -0.126 nan 8.380 nan 0.000 0.510 210 T N 0.176 114.767 114.554 0.063 0.000 2.909 210 T HA 0.476 4.826 4.350 0.001 0.000 0.299 210 T C -0.948 173.788 174.700 0.060 0.000 1.073 210 T CA -0.760 61.393 62.100 0.088 0.000 0.999 210 T CB 1.735 70.673 68.868 0.116 0.000 1.098 210 T HN -0.097 nan 8.240 nan 0.000 0.477 211 R N 2.502 123.031 120.500 0.048 0.000 2.343 211 R HA 0.475 4.815 4.340 0.001 0.000 0.320 211 R C -1.158 175.020 176.300 -0.203 0.000 0.956 211 R CA -0.718 55.303 56.100 -0.131 0.000 0.836 211 R CB 0.876 31.179 30.300 0.005 0.000 1.151 211 R HN 0.811 nan 8.270 nan 0.000 0.450 212 Y N 0.221 120.188 120.300 -0.554 0.000 2.524 212 Y HA 0.820 5.370 4.550 0.001 0.000 0.344 212 Y C -1.202 174.085 175.900 -1.022 0.000 1.012 212 Y CA -1.823 55.947 58.100 -0.550 0.000 1.068 212 Y CB 1.457 39.885 38.460 -0.053 0.000 1.249 212 Y HN 0.329 nan 8.280 nan 0.000 0.468 213 F N 1.146 120.870 119.950 -0.376 0.000 2.588 213 F HA 0.762 5.289 4.527 0.001 0.000 0.318 213 F C 0.071 175.640 175.800 -0.386 0.000 1.155 213 F CA -1.031 56.692 58.000 -0.463 0.000 0.967 213 F CB 2.477 40.949 39.000 -0.880 0.000 1.236 213 F HN 0.955 nan 8.300 nan 0.000 0.455 214 G N 0.609 109.515 108.800 0.178 0.000 2.733 214 G HA2 0.635 4.595 3.960 0.001 0.000 0.297 214 G HA3 0.635 4.595 3.960 0.001 0.000 0.297 214 G C -1.768 173.249 174.900 0.195 0.000 1.422 214 G CA -0.868 44.355 45.100 0.203 0.000 0.942 214 G HN 0.466 nan 8.290 nan 0.000 0.510 215 T N 1.129 115.746 114.554 0.105 0.000 2.881 215 T HA 0.443 4.794 4.350 0.001 0.000 0.291 215 T C -0.810 174.085 174.700 0.325 0.000 0.990 215 T CA -0.344 61.884 62.100 0.214 0.000 0.976 215 T CB 1.564 70.535 68.868 0.172 0.000 0.970 215 T HN 0.534 nan 8.240 nan 0.000 0.438 216 L N 3.875 125.352 121.223 0.423 0.000 2.264 216 L HA 0.623 4.964 4.340 0.001 0.000 0.289 216 L C -0.356 176.654 176.870 0.234 0.000 1.044 216 L CA 0.137 55.216 54.840 0.398 0.000 0.807 216 L CB 1.001 43.224 42.059 0.273 0.000 1.192 216 L HN 0.592 nan 8.230 nan 0.000 0.425 217 T N 4.458 119.138 114.554 0.211 0.000 2.842 217 T HA 0.590 4.941 4.350 0.001 0.000 0.308 217 T C 0.188 174.973 174.700 0.141 0.000 1.041 217 T CA -0.458 61.738 62.100 0.161 0.000 0.964 217 T CB 1.053 70.016 68.868 0.158 0.000 0.972 217 T HN 0.788 nan 8.240 nan 0.000 0.460 218 G N 1.010 109.879 108.800 0.115 0.000 2.389 218 G HA2 0.727 4.687 3.960 0.001 0.000 0.317 218 G HA3 0.727 4.687 3.960 0.001 0.000 0.317 218 G C -0.029 174.921 174.900 0.084 0.000 1.137 218 G CA -0.624 44.536 45.100 0.099 0.000 0.870 218 G HN 1.019 nan 8.290 nan 0.000 0.496 219 G N 0.777 109.622 108.800 0.075 0.000 2.397 219 G HA2 0.116 4.077 3.960 0.001 0.000 0.453 219 G HA3 0.116 4.077 3.960 0.001 0.000 0.453 219 G C 0.218 175.145 174.900 0.046 0.000 1.579 219 G CA -0.036 45.097 45.100 0.055 0.000 0.906 219 G HN 0.638 nan 8.290 nan 0.000 0.675 220 E N 0.807 121.020 120.200 0.023 0.000 2.153 220 E HA -0.120 4.230 4.350 0.001 0.000 0.194 220 E C 1.375 177.980 176.600 0.007 0.000 0.988 220 E CA 1.325 57.725 56.400 0.000 0.000 0.811 220 E CB 0.099 29.791 29.700 -0.013 0.000 0.746 220 E HN 0.347 nan 8.360 nan 0.000 0.466 221 N N 0.503 119.216 118.700 0.021 0.000 2.204 221 N HA 0.092 4.833 4.740 0.001 0.000 0.219 221 N C -0.632 174.900 175.510 0.037 0.000 1.151 221 N CA -0.029 53.035 53.050 0.023 0.000 0.867 221 N CB 1.155 39.654 38.487 0.019 0.000 1.043 221 N HN -0.060 nan 8.380 nan 0.000 0.516 222 V N 4.544 124.487 119.914 0.050 0.000 2.509 222 V HA 0.031 4.151 4.120 0.001 0.000 0.297 222 V C -1.856 174.276 176.094 0.063 0.000 1.014 222 V CA -0.568 61.770 62.300 0.062 0.000 1.127 222 V CB 0.374 32.247 31.823 0.083 0.000 0.925 222 V HN 0.092 nan 8.190 nan 0.000 0.480 223 P HA 0.293 nan 4.420 nan 0.000 0.281 223 P C -2.671 174.658 177.300 0.048 0.000 1.252 223 P CA -1.868 61.259 63.100 0.045 0.000 0.778 223 P CB 0.345 32.065 31.700 0.033 0.000 0.895 224 P HA 0.093 nan 4.420 nan 0.000 0.267 224 P C -0.631 176.653 177.300 -0.028 0.000 1.205 224 P CA 0.280 63.405 63.100 0.041 0.000 0.765 224 P CB 0.343 32.074 31.700 0.052 0.000 0.828 225 V N 5.601 125.466 119.914 -0.082 0.000 2.349 225 V HA 0.315 4.436 4.120 0.001 0.000 0.284 225 V C -0.132 175.739 176.094 -0.372 0.000 1.014 225 V CA -0.320 61.859 62.300 -0.201 0.000 0.826 225 V CB 0.863 32.596 31.823 -0.151 0.000 1.009 225 V HN 0.372 nan 8.190 nan 0.000 0.431 226 L N 5.357 126.346 121.223 -0.390 0.000 2.342 226 L HA 0.597 4.937 4.340 0.001 0.000 0.276 226 L C -0.443 176.209 176.870 -0.364 0.000 0.997 226 L CA -0.588 54.032 54.840 -0.368 0.000 0.838 226 L CB 1.371 43.306 42.059 -0.207 0.000 1.224 226 L HN 0.569 nan 8.230 nan 0.000 0.416 227 H N 4.823 123.836 119.070 -0.095 0.000 2.467 227 H HA 0.599 5.156 4.556 0.001 0.000 0.331 227 H C -0.298 174.974 175.328 -0.093 0.000 1.120 227 H CA -0.430 55.570 56.048 -0.080 0.000 1.270 227 H CB 2.312 32.030 29.762 -0.072 0.000 1.466 227 H HN 0.533 nan 8.280 nan 0.000 0.504 228 I N -0.598 119.995 120.570 0.038 0.000 2.545 228 I HA 0.655 4.825 4.170 0.001 0.000 0.292 228 I C -0.403 175.694 176.117 -0.034 0.000 1.040 228 I CA -0.674 60.609 61.300 -0.028 0.000 1.068 228 I CB 2.669 40.635 38.000 -0.056 0.000 1.251 228 I HN 0.430 nan 8.210 nan 0.000 0.424 229 T N 2.510 117.028 114.554 -0.061 0.000 3.003 229 T HA 0.237 4.588 4.350 0.001 0.000 0.354 229 T C -0.604 174.050 174.700 -0.076 0.000 1.651 229 T CA -0.649 61.413 62.100 -0.064 0.000 1.103 229 T CB 1.223 70.058 68.868 -0.055 0.000 1.450 229 T HN 0.910 nan 8.240 nan 0.000 0.484 230 N N 1.589 120.245 118.700 -0.074 0.000 2.276 230 N HA 0.075 4.815 4.740 0.001 0.000 0.212 230 N C 1.063 176.545 175.510 -0.046 0.000 1.127 230 N CA 0.502 53.512 53.050 -0.067 0.000 0.834 230 N CB 0.094 38.533 38.487 -0.079 0.000 1.014 230 N HN 0.651 nan 8.380 nan 0.000 0.491 231 T N -4.708 109.818 114.554 -0.048 0.000 3.054 231 T HA 0.517 4.868 4.350 0.001 0.000 0.255 231 T C 0.510 175.184 174.700 -0.044 0.000 1.035 231 T CA -0.311 61.765 62.100 -0.041 0.000 0.941 231 T CB 0.080 68.924 68.868 -0.040 0.000 1.026 231 T HN 0.261 nan 8.240 nan 0.000 0.533 232 A N 1.323 124.110 122.820 -0.055 0.000 2.288 232 A HA 0.682 5.002 4.320 0.001 0.000 0.320 232 A C -0.119 177.425 177.584 -0.068 0.000 1.217 232 A CA -0.535 51.463 52.037 -0.065 0.000 0.840 232 A CB 0.804 19.754 19.000 -0.084 0.000 1.179 232 A HN 0.310 nan 8.150 nan 0.000 0.504 233 T N 2.026 116.545 114.554 -0.059 0.000 2.824 233 T HA 0.534 4.884 4.350 0.001 0.000 0.282 233 T C -0.259 174.405 174.700 -0.061 0.000 0.993 233 T CA -0.197 61.870 62.100 -0.054 0.000 0.967 233 T CB 1.466 70.317 68.868 -0.027 0.000 0.960 233 T HN 0.538 nan 8.240 nan 0.000 0.441 234 T N 2.832 117.342 114.554 -0.073 0.000 2.758 234 T HA 0.421 4.772 4.350 0.001 0.000 0.285 234 T C 0.270 174.969 174.700 -0.001 0.000 0.981 234 T CA -0.486 61.572 62.100 -0.070 0.000 0.965 234 T CB 0.766 69.538 68.868 -0.161 0.000 0.927 234 T HN 0.346 nan 8.240 nan 0.000 0.448 235 V N 5.536 125.464 119.914 0.023 0.000 2.530 235 V HA 0.180 4.300 4.120 0.001 0.000 0.282 235 V C 1.111 177.265 176.094 0.100 0.000 1.048 235 V CA -0.091 62.241 62.300 0.053 0.000 0.997 235 V CB 0.845 32.693 31.823 0.040 0.000 0.987 235 V HN 0.854 nan 8.190 nan 0.000 0.477 236 L N 4.929 126.217 121.223 0.109 0.000 2.607 236 L HA 0.282 4.623 4.340 0.001 0.000 0.228 236 L C 0.451 177.387 176.870 0.110 0.000 1.123 236 L CA 0.103 55.029 54.840 0.143 0.000 0.890 236 L CB -0.042 42.105 42.059 0.148 0.000 1.103 236 L HN 0.475 nan 8.230 nan 0.000 0.468 237 L N 1.100 122.375 121.223 0.087 0.000 2.426 237 L HA 0.076 4.416 4.340 0.001 0.000 0.271 237 L C 0.419 177.326 176.870 0.061 0.000 1.169 237 L CA -0.482 54.403 54.840 0.075 0.000 0.836 237 L CB 0.194 42.290 42.059 0.063 0.000 1.112 237 L HN 0.161 nan 8.230 nan 0.000 0.465 238 D N 1.344 121.784 120.400 0.067 0.000 2.440 238 D HA 0.009 4.650 4.640 0.001 0.000 0.269 238 D C 0.729 177.012 176.300 -0.029 0.000 1.249 238 D CA -0.418 53.605 54.000 0.037 0.000 1.055 238 D CB 0.431 41.287 40.800 0.093 0.000 1.104 238 D HN 0.482 nan 8.370 nan 0.000 0.561 239 E N -1.150 118.951 120.200 -0.165 0.000 2.209 239 E HA -0.087 4.264 4.350 0.001 0.000 0.196 239 E C 1.245 177.610 176.600 -0.390 0.000 0.993 239 E CA 1.098 57.285 56.400 -0.354 0.000 0.819 239 E CB -0.502 28.841 29.700 -0.595 0.000 0.745 239 E HN 0.429 nan 8.360 nan 0.000 0.477 240 F N -0.476 119.481 119.950 0.011 0.000 2.732 240 F HA 0.327 4.855 4.527 0.001 0.000 0.303 240 F C 1.501 177.309 175.800 0.014 0.000 1.110 240 F CA 0.317 58.324 58.000 0.011 0.000 1.355 240 F CB 0.204 39.209 39.000 0.009 0.000 1.081 240 F HN 0.067 nan 8.300 nan 0.000 0.565 241 G N 0.791 109.666 108.800 0.125 0.000 2.160 241 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 241 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 241 G C -0.326 174.636 174.900 0.103 0.000 1.022 241 G CA 0.086 45.241 45.100 0.092 0.000 0.741 241 G HN 0.189 nan 8.290 nan 0.000 0.508 242 V N 0.263 120.253 119.914 0.127 0.000 2.409 242 V HA 0.804 4.925 4.120 0.001 0.000 0.291 242 V C 1.034 177.188 176.094 0.099 0.000 1.020 242 V CA -0.119 62.246 62.300 0.108 0.000 0.848 242 V CB 1.494 33.384 31.823 0.111 0.000 0.990 242 V HN 0.692 nan 8.190 nan 0.000 0.430 243 G N 4.787 113.641 108.800 0.090 0.000 2.535 243 G HA2 0.598 4.559 3.960 0.001 0.000 0.303 243 G HA3 0.598 4.559 3.960 0.001 0.000 0.303 243 G C -2.858 172.096 174.900 0.091 0.000 1.237 243 G CA -1.749 43.407 45.100 0.093 0.000 0.986 243 G HN 0.539 nan 8.290 nan 0.000 0.494 244 P HA 0.102 nan 4.420 nan 0.000 0.264 244 P C -0.506 176.852 177.300 0.097 0.000 1.183 244 P CA 0.379 63.534 63.100 0.091 0.000 0.763 244 P CB 0.465 32.226 31.700 0.101 0.000 0.807 245 L N 3.873 125.146 121.223 0.083 0.000 2.287 245 L HA 0.317 4.658 4.340 0.001 0.000 0.287 245 L C -0.137 176.790 176.870 0.096 0.000 1.022 245 L CA -0.749 54.142 54.840 0.087 0.000 0.814 245 L CB 1.055 43.148 42.059 0.055 0.000 1.217 245 L HN 0.351 nan 8.230 nan 0.000 0.420 246 C N 3.592 122.974 119.300 0.136 0.000 2.383 246 C HA 0.150 4.611 4.460 0.001 0.000 0.350 246 C C 0.819 175.884 174.990 0.125 0.000 1.173 246 C CA -0.973 58.136 59.018 0.151 0.000 1.645 246 C CB -1.304 26.553 27.740 0.195 0.000 2.221 246 C HN 0.648 nan 8.230 nan 0.000 0.528 247 K N 1.817 122.274 120.400 0.095 0.000 2.379 247 K HA 0.368 4.688 4.320 0.001 0.000 0.284 247 K C 1.246 177.893 176.600 0.080 0.000 1.044 247 K CA 0.870 57.195 56.287 0.064 0.000 0.974 247 K CB 0.412 32.928 32.500 0.026 0.000 0.962 247 K HN 0.987 nan 8.250 nan 0.000 0.474 248 G N 3.283 112.119 108.800 0.059 0.000 2.179 248 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 248 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 248 G C -0.276 174.669 174.900 0.076 0.000 1.010 248 G CA 0.251 45.384 45.100 0.055 0.000 0.736 248 G HN 0.937 nan 8.290 nan 0.000 0.513 249 D N -0.914 119.554 120.400 0.115 0.000 2.772 249 D HA -0.149 4.491 4.640 0.001 0.000 0.233 249 D C 0.070 176.430 176.300 0.099 0.000 1.143 249 D CA 1.541 55.646 54.000 0.175 0.000 0.700 249 D CB -1.311 39.603 40.800 0.191 0.000 1.076 249 D HN 0.669 nan 8.370 nan 0.000 0.430 250 N N 0.460 119.212 118.700 0.086 0.000 2.342 250 N HA 0.481 5.222 4.740 0.001 0.000 0.293 250 N C -0.490 175.044 175.510 0.040 0.000 1.026 250 N CA -0.601 52.452 53.050 0.006 0.000 0.857 250 N CB 2.111 40.596 38.487 -0.002 0.000 1.256 250 N HN 0.075 nan 8.380 nan 0.000 0.484 251 L N 2.877 124.050 121.223 -0.085 0.000 2.295 251 L HA 0.455 4.796 4.340 0.001 0.000 0.285 251 L C -1.399 175.378 176.870 -0.156 0.000 1.035 251 L CA -0.443 54.372 54.840 -0.042 0.000 0.806 251 L CB 0.397 42.400 42.059 -0.094 0.000 1.214 251 L HN 0.376 nan 8.230 nan 0.000 0.426 252 Y N 5.686 125.942 120.300 -0.073 0.000 2.342 252 Y HA 0.572 5.123 4.550 0.001 0.000 0.338 252 Y C -0.491 175.337 175.900 -0.120 0.000 0.965 252 Y CA -0.412 57.635 58.100 -0.088 0.000 1.159 252 Y CB 1.287 39.716 38.460 -0.052 0.000 1.157 252 Y HN 0.409 nan 8.280 nan 0.000 0.486 253 L N 3.401 124.543 121.223 -0.134 0.000 2.341 253 L HA 0.701 5.042 4.340 0.001 0.000 0.278 253 L C -0.423 176.340 176.870 -0.179 0.000 1.005 253 L CA -0.541 54.093 54.840 -0.343 0.000 0.818 253 L CB 1.811 43.324 42.059 -0.910 0.000 1.259 253 L HN 0.513 nan 8.230 nan 0.000 0.418 254 S N 1.536 117.246 115.700 0.017 0.000 2.548 254 S HA 0.922 5.392 4.470 0.001 0.000 0.286 254 S C -0.805 174.081 174.600 0.477 0.000 1.098 254 S CA -0.711 57.649 58.200 0.267 0.000 0.930 254 S CB 2.383 65.820 63.200 0.396 0.000 1.070 254 S HN 0.755 nan 8.310 nan 0.000 0.480 255 A N 1.401 124.543 122.820 0.536 0.000 2.574 255 A HA 0.818 5.139 4.320 0.001 0.000 0.297 255 A C -1.693 176.158 177.584 0.445 0.000 1.062 255 A CA -0.670 51.703 52.037 0.561 0.000 0.686 255 A CB 1.310 20.624 19.000 0.524 0.000 1.285 255 A HN 0.683 nan 8.150 nan 0.000 0.403 256 V N 1.560 121.693 119.914 0.365 0.000 2.686 256 V HA 0.548 4.668 4.120 0.001 0.000 0.306 256 V C -1.295 174.825 176.094 0.044 0.000 1.065 256 V CA -0.599 61.765 62.300 0.107 0.000 0.894 256 V CB 2.151 33.957 31.823 -0.028 0.000 1.004 256 V HN 0.871 nan 8.190 nan 0.000 0.424 257 D N 3.120 123.521 120.400 0.003 0.000 2.656 257 D HA 0.196 4.836 4.640 0.001 0.000 0.303 257 D C -0.471 175.741 176.300 -0.147 0.000 1.199 257 D CA -0.034 53.930 54.000 -0.060 0.000 0.797 257 D CB 2.063 42.953 40.800 0.150 0.000 1.170 257 D HN 0.275 nan 8.370 nan 0.000 0.509 258 V N 1.378 121.146 119.914 -0.243 0.000 2.421 258 V HA -0.036 4.084 4.120 0.001 0.000 0.271 258 V C 1.547 177.531 176.094 -0.183 0.000 1.031 258 V CA -0.130 62.068 62.300 -0.170 0.000 1.032 258 V CB 0.803 32.480 31.823 -0.243 0.000 1.009 258 V HN 0.572 nan 8.190 nan 0.000 0.477 259 C N 3.874 123.173 119.300 -0.001 0.000 2.563 259 C HA 0.530 4.990 4.460 0.001 0.000 0.268 259 C C 1.454 176.543 174.990 0.165 0.000 1.365 259 C CA 0.545 59.634 59.018 0.117 0.000 1.754 259 C CB -1.378 26.444 27.740 0.135 0.000 1.932 259 C HN 1.173 nan 8.230 nan 0.000 0.536 260 G N -0.403 108.526 108.800 0.215 0.000 2.332 260 G HA2 0.204 4.165 3.960 0.001 0.000 0.265 260 G HA3 0.204 4.165 3.960 0.001 0.000 0.265 260 G C -1.438 173.620 174.900 0.264 0.000 1.329 260 G CA -0.757 44.493 45.100 0.250 0.000 0.949 260 G HN 0.063 nan 8.290 nan 0.000 0.476 261 M N 0.330 119.998 119.600 0.115 0.000 2.465 261 M HA 0.559 5.039 4.480 0.001 0.000 0.316 261 M C -1.011 175.362 176.300 0.123 0.000 1.121 261 M CA -0.544 54.773 55.300 0.028 0.000 0.934 261 M CB 2.729 35.202 32.600 -0.211 0.000 1.692 261 M HN 0.483 nan 8.290 nan 0.000 0.444 262 F N 1.431 121.407 119.950 0.042 0.000 2.404 262 F HA 0.414 4.941 4.527 0.001 0.000 0.345 262 F C -0.290 175.523 175.800 0.021 0.000 1.110 262 F CA -0.185 57.860 58.000 0.075 0.000 1.130 262 F CB 1.021 40.155 39.000 0.225 0.000 1.129 262 F HN 0.423 nan 8.300 nan 0.000 0.500 263 T N 6.382 120.483 114.554 -0.755 0.000 2.749 263 T HA 0.239 4.589 4.350 0.001 0.000 0.287 263 T C -0.147 173.950 174.700 -1.005 0.000 0.970 263 T CA -0.782 60.926 62.100 -0.653 0.000 0.980 263 T CB 0.306 68.951 68.868 -0.371 0.000 0.924 263 T HN 0.502 nan 8.240 nan 0.000 0.456 264 N N 1.863 120.201 118.700 -0.604 0.000 2.424 264 N HA 0.122 4.862 4.740 0.001 0.000 0.257 264 N C 1.551 176.920 175.510 -0.236 0.000 1.250 264 N CA -0.500 52.330 53.050 -0.367 0.000 0.946 264 N CB 0.822 39.228 38.487 -0.134 0.000 1.175 264 N HN 0.560 nan 8.380 nan 0.000 0.477 265 R N 0.715 121.137 120.500 -0.131 0.000 2.119 265 R HA -0.210 4.131 4.340 0.001 0.000 0.246 265 R C 1.808 178.058 176.300 -0.084 0.000 1.146 265 R CA 2.388 58.435 56.100 -0.088 0.000 0.962 265 R CB -0.350 29.924 30.300 -0.044 0.000 0.863 265 R HN 0.712 nan 8.270 nan 0.000 0.442 266 S N -1.639 114.015 115.700 -0.077 0.000 2.474 266 S HA 0.040 4.510 4.470 0.001 0.000 0.235 266 S C 1.472 176.026 174.600 -0.077 0.000 0.997 266 S CA 1.024 59.185 58.200 -0.065 0.000 0.949 266 S CB 0.227 63.396 63.200 -0.053 0.000 0.766 266 S HN 0.709 nan 8.310 nan 0.000 0.517 267 G N 0.900 109.635 108.800 -0.107 0.000 2.218 267 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 267 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 267 G C 0.246 175.072 174.900 -0.124 0.000 0.994 267 G CA 0.095 45.127 45.100 -0.114 0.000 0.637 267 G HN 1.448 nan 8.290 nan 0.000 0.505 268 S N 0.224 115.857 115.700 -0.112 0.000 2.568 268 S HA 0.574 5.045 4.470 0.001 0.000 0.282 268 S C -0.066 174.453 174.600 -0.135 0.000 1.338 268 S CA 0.354 58.492 58.200 -0.104 0.000 1.045 268 S CB 1.469 64.626 63.200 -0.072 0.000 0.873 268 S HN 0.593 nan 8.310 nan 0.000 0.516 269 Q N 1.378 121.096 119.800 -0.136 0.000 2.356 269 Q HA 0.439 4.780 4.340 0.001 0.000 0.270 269 Q C -1.102 174.815 176.000 -0.139 0.000 1.058 269 Q CA -0.582 55.123 55.803 -0.163 0.000 0.802 269 Q CB 2.334 30.934 28.738 -0.229 0.000 1.303 269 Q HN 0.748 nan 8.270 nan 0.000 0.444 270 Q N 1.122 120.902 119.800 -0.032 0.000 2.356 270 Q HA 0.331 4.671 4.340 0.001 0.000 0.270 270 Q C -1.339 174.718 176.000 0.096 0.000 1.058 270 Q CA -0.678 55.166 55.803 0.068 0.000 0.802 270 Q CB 1.990 30.909 28.738 0.302 0.000 1.303 270 Q HN 0.485 nan 8.270 nan 0.000 0.444 271 W N 1.673 123.053 121.300 0.132 0.000 2.257 271 W HA 0.166 4.828 4.660 0.002 0.000 0.337 271 W C 0.615 177.157 176.519 0.038 0.000 1.321 271 W CA 0.041 57.431 57.345 0.075 0.000 1.267 271 W CB 0.365 29.850 29.460 0.041 0.000 1.187 271 W HN 0.311 nan 8.180 nan 0.000 0.565 272 R N 2.269 122.897 120.500 0.214 0.000 2.480 272 R HA 0.659 5.000 4.340 0.001 0.000 0.306 272 R C -0.337 175.931 176.300 -0.054 0.000 0.958 272 R CA -0.600 55.434 56.100 -0.109 0.000 0.861 272 R CB 1.081 31.253 30.300 -0.213 0.000 1.171 272 R HN 0.555 nan 8.270 nan 0.000 0.445 273 G N 3.037 111.764 108.800 -0.120 0.000 2.537 273 G HA2 0.703 4.664 3.960 0.001 0.000 0.308 273 G HA3 0.703 4.664 3.960 0.001 0.000 0.308 273 G C -1.425 173.439 174.900 -0.059 0.000 1.237 273 G CA -0.632 44.436 45.100 -0.053 0.000 0.968 273 G HN 0.443 nan 8.290 nan 0.000 0.481 274 L N 0.015 121.240 121.223 0.002 0.000 2.350 274 L HA 0.467 4.807 4.340 0.001 0.000 0.260 274 L C 0.357 177.265 176.870 0.063 0.000 1.015 274 L CA -0.937 53.912 54.840 0.015 0.000 0.821 274 L CB 2.389 44.459 42.059 0.017 0.000 1.370 274 L HN 0.481 nan 8.230 nan 0.000 0.416 275 S N 0.649 116.392 115.700 0.072 0.000 2.584 275 S HA 0.324 4.795 4.470 0.001 0.000 0.270 275 S C -0.221 174.464 174.600 0.142 0.000 1.346 275 S CA -0.310 57.973 58.200 0.139 0.000 1.018 275 S CB 0.781 64.071 63.200 0.150 0.000 0.899 275 S HN 0.456 nan 8.310 nan 0.000 0.542 276 R N 1.103 121.727 120.500 0.206 0.000 2.480 276 R HA 0.328 4.669 4.340 0.001 0.000 0.306 276 R C -1.493 174.926 176.300 0.198 0.000 0.958 276 R CA -0.647 55.527 56.100 0.124 0.000 0.861 276 R CB 0.747 31.086 30.300 0.065 0.000 1.171 276 R HN 0.740 nan 8.270 nan 0.000 0.445 277 Y N 4.712 124.981 120.300 -0.053 0.000 2.319 277 Y HA 0.374 4.924 4.550 0.001 0.000 0.328 277 Y C -1.533 174.240 175.900 -0.211 0.000 1.133 277 Y CA 0.013 58.113 58.100 -0.000 0.000 1.265 277 Y CB 0.629 39.065 38.460 -0.040 0.000 1.218 277 Y HN 0.498 nan 8.280 nan 0.000 0.508 278 F N 5.615 125.142 119.950 -0.705 0.000 2.529 278 F HA 0.438 4.966 4.527 0.001 0.000 0.320 278 F C -0.524 174.742 175.800 -0.891 0.000 1.118 278 F CA -0.979 56.645 58.000 -0.627 0.000 0.915 278 F CB 1.923 40.738 39.000 -0.308 0.000 1.161 278 F HN 0.360 nan 8.300 nan 0.000 0.445 279 K N 3.797 123.907 120.400 -0.483 0.000 2.502 279 K HA 0.697 5.017 4.320 0.001 0.000 0.254 279 K C -2.043 174.503 176.600 -0.090 0.000 0.947 279 K CA -0.430 55.703 56.287 -0.258 0.000 0.834 279 K CB 1.697 34.124 32.500 -0.123 0.000 1.112 279 K HN 0.523 nan 8.250 nan 0.000 0.427 280 V N 4.535 124.412 119.914 -0.061 0.000 2.448 280 V HA 0.286 4.407 4.120 0.001 0.000 0.295 280 V C -0.491 175.579 176.094 -0.039 0.000 1.025 280 V CA -0.832 61.453 62.300 -0.024 0.000 0.859 280 V CB 1.639 33.456 31.823 -0.009 0.000 0.988 280 V HN 0.768 nan 8.190 nan 0.000 0.431 281 Q N 4.245 124.038 119.800 -0.011 0.000 2.257 281 Q HA 0.705 5.046 4.340 0.001 0.000 0.255 281 Q C -1.382 174.630 176.000 0.020 0.000 0.920 281 Q CA -0.506 55.293 55.803 -0.006 0.000 0.927 281 Q CB 1.992 30.739 28.738 0.016 0.000 1.229 281 Q HN 0.535 nan 8.270 nan 0.000 0.433 282 L N 2.259 123.490 121.223 0.014 0.000 2.354 282 L HA 0.636 4.977 4.340 0.001 0.000 0.264 282 L C -0.439 176.601 176.870 0.282 0.000 1.008 282 L CA -0.772 54.138 54.840 0.117 0.000 0.819 282 L CB 1.806 43.892 42.059 0.046 0.000 1.339 282 L HN 0.583 nan 8.230 nan 0.000 0.420 283 R N 0.054 120.777 120.500 0.372 0.000 2.807 283 R HA 0.649 4.989 4.340 0.001 0.000 0.276 283 R C -1.251 175.192 176.300 0.237 0.000 0.979 283 R CA -1.046 55.258 56.100 0.341 0.000 0.928 283 R CB 1.637 32.035 30.300 0.163 0.000 1.191 283 R HN 0.362 nan 8.270 nan 0.000 0.471 284 K N 1.826 122.192 120.400 -0.056 0.000 2.339 284 K HA 0.192 4.512 4.320 0.001 0.000 0.286 284 K C -0.379 176.128 176.600 -0.154 0.000 1.050 284 K CA -0.210 55.866 56.287 -0.351 0.000 0.956 284 K CB 1.133 33.329 32.500 -0.507 0.000 0.990 284 K HN 0.424 nan 8.250 nan 0.000 0.475 285 R N 2.193 122.609 120.500 -0.140 0.000 2.621 285 R HA 0.232 4.573 4.340 0.001 0.000 0.292 285 R C -0.954 175.293 176.300 -0.087 0.000 0.969 285 R CA -0.836 55.219 56.100 -0.074 0.000 0.887 285 R CB 1.472 31.760 30.300 -0.019 0.000 1.180 285 R HN 0.499 nan 8.270 nan 0.000 0.450 286 R N 2.855 123.315 120.500 -0.068 0.000 2.340 286 R HA 0.392 4.732 4.340 0.001 0.000 0.300 286 R C -1.131 175.142 176.300 -0.045 0.000 1.069 286 R CA -0.289 55.773 56.100 -0.063 0.000 0.984 286 R CB 0.973 31.241 30.300 -0.054 0.000 1.003 286 R HN 0.338 nan 8.270 nan 0.000 0.459 287 V N 3.589 123.476 119.914 -0.045 0.000 2.914 287 V HA 0.372 4.492 4.120 0.001 0.000 0.314 287 V C -0.764 175.310 176.094 -0.033 0.000 1.084 287 V CA -0.914 61.365 62.300 -0.035 0.000 0.963 287 V CB 2.054 33.859 31.823 -0.030 0.000 1.025 287 V HN 0.660 nan 8.190 nan 0.000 0.432 288 K N 3.071 123.453 120.400 -0.030 0.000 2.164 288 K HA 0.724 5.044 4.320 0.001 0.000 0.258 288 K C 0.248 176.833 176.600 -0.026 0.000 0.951 288 K CA 0.958 57.229 56.287 -0.028 0.000 0.844 288 K CB 0.952 33.436 32.500 -0.027 0.000 1.099 288 K HN 1.340 nan 8.250 nan 0.000 0.435 289 N N 0.000 118.686 118.700 -0.024 0.000 1.763 289 N HA 0.000 4.740 4.740 0.001 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 289 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667