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 2btw_1_B DATA FIRST_RESID 29 DATA SEQUENCE LSPNLIGFNS NEGEKLLLTS RSREDFFPLS XQFVTQVNQA YCGVASIIXV DATA SEQUENCE LNSLGINAPE TAQYSPYRVF TQDNFFSNEK TKAVIAPEVV AKQGXTLDEL DATA SEQUENCE GRLIASYGVK VKVNHASDTN IEDFRKQVAE NLKQDGNFVI VNYLRKEIGQ DATA SEQUENCE ERGGHISPLA AYNEQTDRFL IXDVSRYKYP PVWVKTTDLW KAXNTVDSVS DATA SEQUENCE QKTRGFVFVS 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.917 176.870 0.078 0.000 1.165 29 L CA 0.000 54.913 54.840 0.121 0.000 0.813 29 L CB 0.000 42.122 42.059 0.105 0.000 0.961 30 S N 1.456 117.189 115.700 0.056 0.000 2.573 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 30 S C -1.634 172.989 174.600 0.038 0.000 1.346 30 S CA -0.871 57.355 58.200 0.043 0.000 1.034 30 S CB 0.378 63.595 63.200 0.030 0.000 0.879 30 S HN 0.567 nan 8.310 nan 0.000 0.528 31 P HA -0.126 nan 4.420 nan 0.000 0.222 31 P C 0.937 178.256 177.300 0.032 0.000 1.147 31 P CA 0.994 64.114 63.100 0.032 0.000 0.790 31 P CB -0.261 31.455 31.700 0.026 0.000 0.780 32 N N -0.052 118.667 118.700 0.032 0.000 2.550 32 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 32 N C 0.380 175.917 175.510 0.046 0.000 1.110 32 N CA 0.413 53.484 53.050 0.035 0.000 0.912 32 N CB -0.441 38.066 38.487 0.033 0.000 0.968 32 N HN 0.231 nan 8.380 nan 0.000 0.448 33 L N 1.116 122.367 121.223 0.047 0.000 2.317 33 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 33 L C -0.198 176.729 176.870 0.094 0.000 1.024 33 L CA -0.803 54.077 54.840 0.066 0.000 0.810 33 L CB 2.062 44.138 42.059 0.029 0.000 1.240 33 L HN -0.117 nan 8.230 nan 0.000 0.427 34 I N 2.144 122.807 120.570 0.154 0.000 2.328 34 I HA 0.290 4.459 4.170 -0.000 0.000 0.287 34 I C 0.810 177.095 176.117 0.281 0.000 1.012 34 I CA -0.354 61.053 61.300 0.179 0.000 1.195 34 I CB 1.538 39.616 38.000 0.130 0.000 1.350 34 I HN 0.625 nan 8.210 nan 0.000 0.464 35 G N 4.006 112.932 108.800 0.210 0.000 2.398 35 G HA2 0.030 3.990 3.960 -0.000 0.000 0.246 35 G HA3 0.030 3.990 3.960 -0.000 0.000 0.246 35 G C 0.323 175.421 174.900 0.330 0.000 1.289 35 G CA -0.217 45.024 45.100 0.234 0.000 0.869 35 G HN 0.652 nan 8.290 nan 0.000 0.543 36 F N 2.375 122.438 119.950 0.189 0.000 2.269 36 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 36 F C 2.098 177.988 175.800 0.150 0.000 1.082 36 F CA 1.060 59.179 58.000 0.199 0.000 1.360 36 F CB 0.172 39.230 39.000 0.096 0.000 1.041 36 F HN 0.521 nan 8.300 nan 0.000 0.512 37 N N 0.632 119.427 118.700 0.158 0.000 2.683 37 N HA 0.017 4.757 4.740 -0.000 0.000 0.256 37 N C -0.645 174.869 175.510 0.008 0.000 1.270 37 N CA 0.634 53.712 53.050 0.046 0.000 0.954 37 N CB -0.722 37.831 38.487 0.111 0.000 1.289 37 N HN 0.272 nan 8.380 nan 0.000 0.508 38 S N -1.850 113.830 115.700 -0.033 0.000 2.607 38 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 38 S C 0.318 174.874 174.600 -0.072 0.000 1.148 38 S CA -0.882 57.302 58.200 -0.026 0.000 0.833 38 S CB 1.022 64.233 63.200 0.018 0.000 1.130 38 S HN -0.017 nan 8.310 nan 0.000 0.470 39 N N 1.132 119.794 118.700 -0.062 0.000 2.061 39 N HA -0.136 4.604 4.740 -0.000 0.000 0.193 39 N C 1.630 177.083 175.510 -0.094 0.000 1.030 39 N CA 1.935 54.938 53.050 -0.079 0.000 0.856 39 N CB -0.229 38.222 38.487 -0.060 0.000 1.023 39 N HN 0.839 nan 8.380 nan 0.000 0.424 40 E N -0.462 119.688 120.200 -0.083 0.000 2.077 40 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 40 E C 2.037 178.540 176.600 -0.162 0.000 0.989 40 E CA 1.225 57.554 56.400 -0.119 0.000 0.800 40 E CB -0.302 29.340 29.700 -0.097 0.000 0.746 40 E HN 0.431 nan 8.360 nan 0.000 0.452 41 G N 0.657 109.421 108.800 -0.060 0.000 2.446 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 41 G C 1.305 176.267 174.900 0.103 0.000 1.168 41 G CA 1.016 46.173 45.100 0.095 0.000 0.771 41 G HN 0.331 nan 8.290 nan 0.000 0.551 42 E N 0.054 120.178 120.200 -0.126 0.000 2.077 42 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 42 E C 2.337 178.870 176.600 -0.111 0.000 0.989 42 E CA 1.083 57.367 56.400 -0.193 0.000 0.800 42 E CB -0.093 29.454 29.700 -0.254 0.000 0.746 42 E HN 0.493 nan 8.360 nan 0.000 0.452 43 K N 1.186 121.496 120.400 -0.150 0.000 2.097 43 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 43 K C 2.047 178.494 176.600 -0.256 0.000 1.049 43 K CA 0.905 57.090 56.287 -0.170 0.000 0.933 43 K CB -0.048 32.355 32.500 -0.163 0.000 0.717 43 K HN 0.085 nan 8.250 nan 0.000 0.442 44 L N 0.943 121.909 121.223 -0.428 0.000 2.191 44 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 44 L C 2.416 178.916 176.870 -0.617 0.000 1.103 44 L CA 0.390 54.758 54.840 -0.786 0.000 0.769 44 L CB -0.376 40.722 42.059 -1.601 0.000 0.908 44 L HN 0.289 nan 8.230 nan 0.000 0.438 45 L N -0.274 120.871 121.223 -0.130 0.000 2.095 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 45 L C 2.247 179.092 176.870 -0.041 0.000 1.080 45 L CA 1.531 56.434 54.840 0.105 0.000 0.759 45 L CB -0.236 41.917 42.059 0.158 0.000 0.914 45 L HN 0.073 nan 8.230 nan 0.000 0.439 46 L N -0.653 120.529 121.223 -0.068 0.000 2.141 46 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 46 L C 2.037 178.871 176.870 -0.060 0.000 1.094 46 L CA 1.585 56.398 54.840 -0.045 0.000 0.763 46 L CB -1.046 40.985 42.059 -0.048 0.000 0.908 46 L HN 0.496 nan 8.230 nan 0.000 0.437 47 T N -4.858 109.624 114.554 -0.120 0.000 3.122 47 T HA 0.077 4.426 4.350 -0.000 0.000 0.250 47 T C 0.787 175.398 174.700 -0.147 0.000 1.067 47 T CA -0.178 61.843 62.100 -0.132 0.000 0.966 47 T CB 0.111 68.876 68.868 -0.172 0.000 1.002 47 T HN 0.102 nan 8.240 nan 0.000 0.542 48 S N 0.908 116.532 115.700 -0.128 0.000 2.565 48 S HA 0.343 4.812 4.470 -0.000 0.000 0.274 48 S C 0.818 175.403 174.600 -0.026 0.000 1.309 48 S CA -0.819 57.322 58.200 -0.098 0.000 1.043 48 S CB 0.625 63.825 63.200 -0.000 0.000 0.939 48 S HN 0.472 nan 8.310 nan 0.000 0.504 49 R N 2.347 122.831 120.500 -0.025 0.000 2.468 49 R HA 0.248 4.588 4.340 -0.000 0.000 0.280 49 R C -0.402 175.930 176.300 0.052 0.000 0.963 49 R CA -0.048 56.059 56.100 0.013 0.000 1.083 49 R CB 0.596 30.891 30.300 -0.008 0.000 1.200 49 R HN 0.439 nan 8.270 nan 0.000 0.541 50 S N 0.858 116.607 115.700 0.082 0.000 2.317 50 S HA 0.186 4.655 4.470 -0.000 0.000 0.144 50 S C 0.016 174.703 174.600 0.146 0.000 1.660 50 S CA -0.745 57.527 58.200 0.120 0.000 1.273 50 S CB 0.573 63.883 63.200 0.184 0.000 1.330 50 S HN 0.389 nan 8.310 nan 0.000 0.395 51 R N -0.428 120.162 120.500 0.151 0.000 2.518 51 R HA 0.375 4.715 4.340 -0.000 0.000 0.419 51 R C 0.562 177.019 176.300 0.263 0.000 0.902 51 R CA -0.380 55.827 56.100 0.178 0.000 1.146 51 R CB -0.413 29.977 30.300 0.151 0.000 1.652 51 R HN 0.170 nan 8.270 nan 0.000 0.555 52 E N 1.424 121.761 120.200 0.229 0.000 2.118 52 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 52 E C 0.469 177.237 176.600 0.280 0.000 0.992 52 E CA 1.588 58.154 56.400 0.276 0.000 0.804 52 E CB 0.034 29.797 29.700 0.104 0.000 0.741 52 E HN 0.362 nan 8.360 nan 0.000 0.458 53 D N -0.045 120.446 120.400 0.152 0.000 2.264 53 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 53 D C 1.461 177.861 176.300 0.168 0.000 0.966 53 D CA 0.408 54.506 54.000 0.164 0.000 0.864 53 D CB -0.246 40.619 40.800 0.109 0.000 0.933 53 D HN 0.130 nan 8.370 nan 0.000 0.499 54 F N 0.615 120.534 119.950 -0.053 0.000 2.095 54 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 54 F C 1.765 177.410 175.800 -0.259 0.000 1.104 54 F CA 1.347 59.178 58.000 -0.281 0.000 1.232 54 F CB -0.446 38.247 39.000 -0.512 0.000 0.987 54 F HN -0.142 nan 8.300 nan 0.000 0.475 55 F N 1.118 121.050 119.950 -0.030 0.000 2.051 55 F HA -0.132 4.395 4.527 0.000 0.000 0.296 55 F C -0.027 175.677 175.800 -0.160 0.000 1.122 55 F CA 1.753 59.702 58.000 -0.087 0.000 1.201 55 F CB -2.458 36.603 39.000 0.103 0.000 0.978 55 F HN 0.003 nan 8.300 nan 0.000 0.472 56 P HA -0.136 nan 4.420 nan 0.000 0.218 56 P C 1.852 179.092 177.300 -0.100 0.000 1.149 56 P CA 1.526 64.659 63.100 0.056 0.000 0.817 56 P CB -0.148 31.668 31.700 0.192 0.000 0.785 57 L N -0.052 121.068 121.223 -0.173 0.000 2.093 57 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 57 L C 1.926 178.569 176.870 -0.378 0.000 1.085 57 L CA 0.816 55.483 54.840 -0.289 0.000 0.755 57 L CB -0.986 40.898 42.059 -0.292 0.000 0.904 57 L HN 0.087 nan 8.230 nan 0.000 0.435 61 F N 4.057 123.930 119.950 -0.128 0.000 2.612 61 F HA 0.229 4.756 4.527 0.000 0.000 0.389 61 F C 0.484 176.250 175.800 -0.056 0.000 1.055 61 F CA -0.410 57.528 58.000 -0.104 0.000 1.232 61 F CB 0.237 39.174 39.000 -0.105 0.000 1.044 61 F HN -0.140 nan 8.300 nan 0.000 0.560 62 V N 2.294 122.198 119.914 -0.015 0.000 3.040 62 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 62 V C -0.290 175.680 176.094 -0.206 0.000 1.115 62 V CA -0.897 61.334 62.300 -0.115 0.000 0.998 62 V CB 1.606 33.421 31.823 -0.014 0.000 1.042 62 V HN 0.633 nan 8.190 nan 0.000 0.433 63 T N 3.719 118.199 114.554 -0.124 0.000 2.771 63 T HA 0.347 4.697 4.350 -0.000 0.000 0.291 63 T C 0.105 174.850 174.700 0.074 0.000 0.954 63 T CA -0.217 61.859 62.100 -0.039 0.000 1.045 63 T CB 0.733 69.622 68.868 0.035 0.000 0.917 63 T HN 1.053 nan 8.240 nan 0.000 0.484 64 Q N 2.990 122.862 119.800 0.120 0.000 2.348 64 Q HA 0.011 4.351 4.340 -0.000 0.000 0.331 64 Q C 0.740 176.871 176.000 0.218 0.000 1.099 64 Q CA -0.292 55.627 55.803 0.193 0.000 1.021 64 Q CB 0.324 29.195 28.738 0.222 0.000 1.166 64 Q HN 0.377 nan 8.270 nan 0.000 0.393 65 V N 2.102 122.135 119.914 0.198 0.000 2.324 65 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 65 V C 0.630 176.758 176.094 0.056 0.000 1.060 65 V CA 2.444 64.794 62.300 0.082 0.000 1.042 65 V CB -1.251 30.548 31.823 -0.040 0.000 0.650 65 V HN 1.101 nan 8.190 nan 0.000 0.450 66 N N -3.032 115.747 118.700 0.132 0.000 3.179 66 N HA 0.156 4.896 4.740 -0.000 0.000 0.250 66 N C 0.150 175.790 175.510 0.217 0.000 1.507 66 N CA -0.493 52.638 53.050 0.136 0.000 0.883 66 N CB 0.846 39.350 38.487 0.028 0.000 1.435 66 N HN -0.218 nan 8.380 nan 0.000 0.532 67 Q N -0.034 119.885 119.800 0.197 0.000 2.135 67 Q HA 0.116 4.456 4.340 -0.000 0.000 0.204 67 Q C 1.610 177.719 176.000 0.182 0.000 0.981 67 Q CA 2.617 58.534 55.803 0.190 0.000 0.856 67 Q CB -0.794 28.029 28.738 0.141 0.000 0.902 67 Q HN 0.748 nan 8.270 nan 0.000 0.425 68 A N -1.121 121.805 122.820 0.177 0.000 2.019 68 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 68 A C 1.261 179.032 177.584 0.312 0.000 1.164 68 A CA 1.168 53.326 52.037 0.201 0.000 0.644 68 A CB -0.630 18.482 19.000 0.186 0.000 0.805 68 A HN 0.483 nan 8.150 nan 0.000 0.449 69 Y N 0.065 120.411 120.300 0.076 0.000 2.470 69 Y HA -0.003 4.547 4.550 0.000 0.000 0.284 69 Y C 2.404 178.320 175.900 0.027 0.000 1.188 69 Y CA -0.589 57.553 58.100 0.069 0.000 1.269 69 Y CB -0.921 37.590 38.460 0.085 0.000 1.094 69 Y HN 0.650 nan 8.280 nan 0.000 0.518 70 C N -2.237 117.133 119.300 0.117 0.000 2.413 70 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 70 C C 2.848 177.749 174.990 -0.149 0.000 1.265 70 C CA 1.148 60.164 59.018 -0.002 0.000 1.752 70 C CB -1.286 26.428 27.740 -0.042 0.000 1.998 70 C HN 0.544 nan 8.230 nan 0.000 0.489 71 G N 0.888 109.588 108.800 -0.168 0.000 2.402 71 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 71 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 71 G C 1.670 176.369 174.900 -0.335 0.000 1.162 71 G CA 1.364 46.329 45.100 -0.225 0.000 0.777 71 G HN 0.508 nan 8.290 nan 0.000 0.539 72 V N 1.694 121.353 119.914 -0.426 0.000 2.295 72 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 72 V C 3.343 179.147 176.094 -0.484 0.000 1.049 72 V CA 2.013 63.911 62.300 -0.670 0.000 1.024 72 V CB -1.036 30.259 31.823 -0.880 0.000 0.648 72 V HN 0.467 nan 8.190 nan 0.000 0.447 73 A N -0.127 122.546 122.820 -0.244 0.000 1.883 73 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 73 A C 2.496 179.971 177.584 -0.181 0.000 1.186 73 A CA 2.481 54.437 52.037 -0.135 0.000 0.624 73 A CB -0.815 18.175 19.000 -0.017 0.000 0.822 73 A HN 0.516 nan 8.150 nan 0.000 0.444 74 S N -0.192 115.384 115.700 -0.206 0.000 2.356 74 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 74 S C 1.830 176.261 174.600 -0.281 0.000 1.032 74 S CA 1.548 59.626 58.200 -0.202 0.000 1.005 74 S CB -0.522 62.559 63.200 -0.197 0.000 0.867 74 S HN 0.545 nan 8.310 nan 0.000 0.449 75 I N 1.659 121.997 120.570 -0.385 0.000 2.179 75 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 75 I C 1.301 177.095 176.117 -0.539 0.000 1.088 75 I CA 0.525 61.541 61.300 -0.474 0.000 1.357 75 I CB -0.639 36.959 38.000 -0.669 0.000 1.051 75 I HN 0.317 nan 8.210 nan 0.000 0.409 79 L N 1.329 122.192 121.223 -0.601 0.000 2.046 79 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 79 L C 1.918 178.484 176.870 -0.507 0.000 1.077 79 L CA 2.515 56.897 54.840 -0.765 0.000 0.747 79 L CB -1.503 39.597 42.059 -1.598 0.000 0.896 79 L HN 0.475 nan 8.230 nan 0.000 0.432 80 N N -1.283 117.208 118.700 -0.348 0.000 2.166 80 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 80 N C 1.768 177.215 175.510 -0.105 0.000 1.019 80 N CA 1.354 54.366 53.050 -0.063 0.000 0.856 80 N CB -0.030 38.437 38.487 -0.033 0.000 0.993 80 N HN 0.212 nan 8.380 nan 0.000 0.426 81 S N 0.504 116.054 115.700 -0.249 0.000 2.406 81 S HA 0.053 4.522 4.470 -0.000 0.000 0.228 81 S C 1.773 176.346 174.600 -0.045 0.000 1.020 81 S CA 0.596 58.667 58.200 -0.215 0.000 0.965 81 S CB -0.024 62.837 63.200 -0.564 0.000 0.798 81 S HN 0.256 nan 8.310 nan 0.000 0.488 82 L N 0.573 121.749 121.223 -0.078 0.000 2.395 82 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 82 L C 1.770 178.685 176.870 0.074 0.000 1.130 82 L CA 0.520 55.405 54.840 0.075 0.000 0.826 82 L CB -0.564 41.528 42.059 0.055 0.000 0.941 82 L HN 0.498 nan 8.230 nan 0.000 0.451 83 G N 0.426 109.263 108.800 0.063 0.000 2.153 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 83 G C 0.608 175.587 174.900 0.131 0.000 0.994 83 G CA 0.425 45.584 45.100 0.098 0.000 0.698 83 G HN 0.307 nan 8.290 nan 0.000 0.521 84 I N 0.221 120.889 120.570 0.163 0.000 2.350 84 I HA -0.089 4.081 4.170 -0.000 0.000 0.163 84 I C 0.974 177.224 176.117 0.222 0.000 1.448 84 I CA 0.902 62.327 61.300 0.208 0.000 0.586 84 I CB -0.186 37.980 38.000 0.277 0.000 1.911 84 I HN 0.340 nan 8.210 nan 0.000 1.163 85 N N 1.885 120.744 118.700 0.265 0.000 2.521 85 N HA 0.423 5.163 4.740 -0.000 0.000 0.236 85 N C -0.620 174.952 175.510 0.104 0.000 1.067 85 N CA -0.298 52.863 53.050 0.185 0.000 0.939 85 N CB 0.891 39.478 38.487 0.166 0.000 1.201 85 N HN 0.572 nan 8.380 nan 0.000 0.511 86 A N 3.302 126.070 122.820 -0.087 0.000 2.407 86 A HA 0.391 4.711 4.320 -0.000 0.000 0.248 86 A C -2.100 175.246 177.584 -0.397 0.000 1.082 86 A CA -1.100 50.578 52.037 -0.599 0.000 0.785 86 A CB -0.162 18.645 19.000 -0.321 0.000 1.020 86 A HN 0.392 nan 8.150 nan 0.000 0.489 87 P HA 0.097 nan 4.420 nan 0.000 0.267 87 P C -0.691 176.551 177.300 -0.097 0.000 1.200 87 P CA 0.325 63.314 63.100 -0.185 0.000 0.772 87 P CB 0.390 31.999 31.700 -0.153 0.000 0.855 88 E N 1.338 121.515 120.200 -0.039 0.000 2.063 88 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 88 E C 0.011 176.613 176.600 0.003 0.000 0.919 88 E CA -0.408 55.986 56.400 -0.010 0.000 0.756 88 E CB 0.749 30.441 29.700 -0.013 0.000 1.120 88 E HN 0.446 nan 8.360 nan 0.000 0.414 89 T N -1.771 112.796 114.554 0.022 0.000 2.907 89 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 89 T C 1.053 175.757 174.700 0.007 0.000 1.066 89 T CA -0.311 61.798 62.100 0.015 0.000 1.012 89 T CB 1.738 70.618 68.868 0.021 0.000 1.184 89 T HN 0.212 nan 8.240 nan 0.000 0.522 90 A N 0.465 123.278 122.820 -0.012 0.000 1.972 90 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 90 A C 2.369 179.916 177.584 -0.061 0.000 1.169 90 A CA 2.017 54.039 52.037 -0.025 0.000 0.635 90 A CB -1.205 17.778 19.000 -0.027 0.000 0.810 90 A HN 0.987 nan 8.150 nan 0.000 0.446 91 Q N -1.986 117.738 119.800 -0.127 0.000 2.061 91 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 91 Q C 0.940 176.678 176.000 -0.437 0.000 0.984 91 Q CA 1.940 57.541 55.803 -0.337 0.000 0.846 91 Q CB -0.496 27.956 28.738 -0.477 0.000 0.902 91 Q HN 0.661 nan 8.270 nan 0.000 0.421 92 Y N 0.646 120.987 120.300 0.069 0.000 2.584 92 Y HA 0.374 4.924 4.550 0.000 0.000 0.254 92 Y C 0.266 176.260 175.900 0.155 0.000 1.177 92 Y CA -0.865 57.304 58.100 0.116 0.000 1.216 92 Y CB 0.708 39.237 38.460 0.116 0.000 1.172 92 Y HN 0.027 nan 8.280 nan 0.000 0.529 93 S N 3.203 119.001 115.700 0.163 0.000 2.642 93 S HA -0.047 4.423 4.470 -0.000 0.000 0.308 93 S C -1.016 173.619 174.600 0.059 0.000 1.255 93 S CA -0.693 57.551 58.200 0.073 0.000 1.057 93 S CB 0.515 63.729 63.200 0.022 0.000 0.785 93 S HN 0.287 nan 8.310 nan 0.000 0.500 94 P HA 0.117 nan 4.420 nan 0.000 0.253 94 P C -0.631 176.493 177.300 -0.294 0.000 1.260 94 P CA 0.084 63.049 63.100 -0.225 0.000 0.800 94 P CB -0.065 31.445 31.700 -0.316 0.000 1.162 95 Y N 1.177 121.514 120.300 0.062 0.000 2.346 95 Y HA 0.267 4.817 4.550 -0.001 0.000 0.330 95 Y C 1.349 177.277 175.900 0.047 0.000 1.178 95 Y CA -0.106 58.023 58.100 0.049 0.000 1.331 95 Y CB 0.717 39.205 38.460 0.048 0.000 1.253 95 Y HN -0.239 nan 8.280 nan 0.000 0.529 96 R N 1.710 122.303 120.500 0.154 0.000 2.393 96 R HA 0.735 5.075 4.340 -0.000 0.000 0.310 96 R C -1.446 174.882 176.300 0.046 0.000 0.968 96 R CA -0.875 55.263 56.100 0.062 0.000 0.867 96 R CB 2.020 32.320 30.300 -0.000 0.000 1.124 96 R HN 0.482 nan 8.270 nan 0.000 0.450 97 V N 4.226 124.139 119.914 -0.002 0.000 3.077 97 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 97 V C -1.569 174.495 176.094 -0.051 0.000 1.276 97 V CA -0.879 61.424 62.300 0.006 0.000 0.993 97 V CB 1.870 33.700 31.823 0.011 0.000 1.076 97 V HN 0.601 nan 8.190 nan 0.000 0.434 98 F N 3.306 123.253 119.950 -0.004 0.000 2.412 98 F HA 0.729 5.255 4.527 -0.001 0.000 0.348 98 F C 0.792 176.607 175.800 0.026 0.000 1.102 98 F CA 0.327 58.321 58.000 -0.010 0.000 1.196 98 F CB 1.812 40.747 39.000 -0.109 0.000 1.144 98 F HN 0.477 nan 8.300 nan 0.000 0.541 99 T N 1.672 116.375 114.554 0.248 0.000 2.883 99 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 99 T C 0.570 175.403 174.700 0.221 0.000 1.158 99 T CA -0.581 61.645 62.100 0.211 0.000 1.007 99 T CB 2.017 71.036 68.868 0.253 0.000 1.186 99 T HN 0.622 nan 8.240 nan 0.000 0.499 100 Q N 0.378 120.297 119.800 0.197 0.000 2.135 100 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 100 Q C 1.182 177.420 176.000 0.396 0.000 0.981 100 Q CA 1.771 57.737 55.803 0.272 0.000 0.856 100 Q CB -0.036 28.897 28.738 0.325 0.000 0.902 100 Q HN 0.593 nan 8.270 nan 0.000 0.425 101 D N 0.343 120.919 120.400 0.294 0.000 2.178 101 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 101 D C 1.186 177.639 176.300 0.256 0.000 0.974 101 D CA 1.216 55.367 54.000 0.252 0.000 0.841 101 D CB -0.051 40.838 40.800 0.149 0.000 0.953 101 D HN 0.448 nan 8.370 nan 0.000 0.478 102 N N -1.239 117.607 118.700 0.244 0.000 2.205 102 N HA -0.060 4.680 4.740 -0.000 0.000 0.201 102 N C 1.361 177.016 175.510 0.242 0.000 1.128 102 N CA -0.319 52.854 53.050 0.204 0.000 0.867 102 N CB -0.204 38.359 38.487 0.126 0.000 0.996 102 N HN 0.037 nan 8.380 nan 0.000 0.503 103 F N 1.711 121.741 119.950 0.133 0.000 2.161 103 F HA 0.015 4.542 4.527 -0.001 0.000 0.300 103 F C 0.737 176.548 175.800 0.018 0.000 1.089 103 F CA 1.088 59.117 58.000 0.048 0.000 1.282 103 F CB -0.222 38.686 39.000 -0.154 0.000 1.010 103 F HN -0.059 nan 8.300 nan 0.000 0.485 104 F N 0.356 120.342 119.950 0.059 0.000 2.693 104 F HA 0.077 4.604 4.527 0.000 0.000 0.303 104 F C 2.346 178.122 175.800 -0.040 0.000 1.143 104 F CA 0.492 58.451 58.000 -0.069 0.000 1.389 104 F CB -0.991 38.032 39.000 0.039 0.000 1.060 104 F HN 0.018 nan 8.300 nan 0.000 0.535 105 S N -1.114 114.649 115.700 0.106 0.000 2.423 105 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 105 S C 1.089 175.680 174.600 -0.015 0.000 1.014 105 S CA 0.337 58.572 58.200 0.059 0.000 0.965 105 S CB -0.517 62.716 63.200 0.055 0.000 0.785 105 S HN 0.357 nan 8.310 nan 0.000 0.495 106 N N 2.420 121.059 118.700 -0.102 0.000 2.438 106 N HA 0.029 4.769 4.740 -0.000 0.000 0.267 106 N C 0.828 176.224 175.510 -0.191 0.000 1.222 106 N CA 0.073 52.960 53.050 -0.272 0.000 0.930 106 N CB 0.554 38.574 38.487 -0.778 0.000 1.083 106 N HN 0.215 nan 8.380 nan 0.000 0.476 107 E N 3.408 123.526 120.200 -0.136 0.000 2.085 107 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 107 E C 1.062 177.612 176.600 -0.084 0.000 0.994 107 E CA 1.151 57.503 56.400 -0.079 0.000 0.801 107 E CB 0.153 29.817 29.700 -0.061 0.000 0.743 107 E HN 0.587 nan 8.360 nan 0.000 0.453 108 K N 0.238 120.559 120.400 -0.131 0.000 2.097 108 K HA -0.065 4.254 4.320 -0.000 0.000 0.206 108 K C 2.205 178.740 176.600 -0.108 0.000 1.049 108 K CA 1.133 57.352 56.287 -0.115 0.000 0.933 108 K CB -0.829 31.590 32.500 -0.134 0.000 0.717 108 K HN 0.159 nan 8.250 nan 0.000 0.442 109 T N 1.554 115.991 114.554 -0.195 0.000 2.684 109 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 109 T C 1.912 176.677 174.700 0.110 0.000 1.036 109 T CA 1.326 63.331 62.100 -0.157 0.000 1.148 109 T CB -0.086 68.495 68.868 -0.478 0.000 0.863 109 T HN 0.261 nan 8.240 nan 0.000 0.436 110 K N 1.002 121.499 120.400 0.162 0.000 2.113 110 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 110 K C 2.642 179.289 176.600 0.079 0.000 1.047 110 K CA 1.266 57.657 56.287 0.174 0.000 0.928 110 K CB -0.361 32.189 32.500 0.083 0.000 0.716 110 K HN 0.333 nan 8.250 nan 0.000 0.446 111 A N 0.758 123.602 122.820 0.039 0.000 1.933 111 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 111 A C 2.288 179.893 177.584 0.036 0.000 1.175 111 A CA 1.429 53.478 52.037 0.021 0.000 0.628 111 A CB -0.531 18.469 19.000 -0.001 0.000 0.814 111 A HN 0.093 nan 8.150 nan 0.000 0.444 112 V N -1.207 118.742 119.914 0.060 0.000 2.295 112 V HA 0.036 4.156 4.120 -0.000 0.000 0.246 112 V C 1.188 177.332 176.094 0.084 0.000 1.049 112 V CA 1.925 64.268 62.300 0.072 0.000 1.024 112 V CB -0.410 31.470 31.823 0.094 0.000 0.648 112 V HN 0.594 nan 8.190 nan 0.000 0.447 113 I N -1.206 119.435 120.570 0.118 0.000 2.741 113 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 113 I C -0.472 175.666 176.117 0.034 0.000 1.482 113 I CA -0.783 60.568 61.300 0.085 0.000 1.050 113 I CB 1.445 39.510 38.000 0.109 0.000 1.388 113 I HN 0.101 nan 8.210 nan 0.000 0.428 114 A N 8.138 130.931 122.820 -0.044 0.000 2.540 114 A HA 0.321 4.641 4.320 -0.000 0.000 0.239 114 A C -2.007 175.387 177.584 -0.317 0.000 1.061 114 A CA -0.600 51.351 52.037 -0.144 0.000 0.758 114 A CB -0.305 18.642 19.000 -0.089 0.000 0.991 114 A HN 0.637 nan 8.150 nan 0.000 0.502 115 P HA -0.170 nan 4.420 nan 0.000 0.217 115 P C 0.782 177.905 177.300 -0.294 0.000 1.148 115 P CA 1.639 64.190 63.100 -0.915 0.000 0.828 115 P CB 0.198 31.417 31.700 -0.802 0.000 0.783 116 E N -1.007 119.088 120.200 -0.176 0.000 2.152 116 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 116 E C 1.982 178.562 176.600 -0.034 0.000 0.983 116 E CA 0.693 57.048 56.400 -0.075 0.000 0.818 116 E CB -1.171 28.491 29.700 -0.064 0.000 0.758 116 E HN 0.053 nan 8.360 nan 0.000 0.467 117 V N 0.438 120.328 119.914 -0.041 0.000 2.270 117 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 117 V C 2.227 178.348 176.094 0.044 0.000 1.043 117 V CA 1.414 63.714 62.300 -0.001 0.000 1.014 117 V CB -0.529 31.292 31.823 -0.003 0.000 0.645 117 V HN 0.138 nan 8.190 nan 0.000 0.447 118 V N 0.667 120.620 119.914 0.064 0.000 2.332 118 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 118 V C 2.741 178.999 176.094 0.274 0.000 1.055 118 V CA 2.040 64.443 62.300 0.171 0.000 1.038 118 V CB -1.341 30.635 31.823 0.254 0.000 0.651 118 V HN 0.567 nan 8.190 nan 0.000 0.450 119 A N -0.564 122.419 122.820 0.272 0.000 2.024 119 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 119 A C 2.364 180.000 177.584 0.087 0.000 1.164 119 A CA 2.352 54.496 52.037 0.177 0.000 0.643 119 A CB -0.344 18.671 19.000 0.025 0.000 0.806 119 A HN 0.605 nan 8.150 nan 0.000 0.451 120 K N -0.875 119.571 120.400 0.075 0.000 2.240 120 K HA -0.003 4.316 4.320 -0.000 0.000 0.202 120 K C 1.842 178.477 176.600 0.058 0.000 1.053 120 K CA 0.937 57.252 56.287 0.046 0.000 0.973 120 K CB -0.028 32.486 32.500 0.023 0.000 0.924 120 K HN 0.634 nan 8.250 nan 0.000 0.477 121 Q N -0.358 119.482 119.800 0.067 0.000 2.189 121 Q HA 0.273 4.613 4.340 -0.000 0.000 0.223 121 Q C 0.377 176.417 176.000 0.067 0.000 0.828 121 Q CA -0.033 55.803 55.803 0.056 0.000 0.967 121 Q CB 1.101 29.862 28.738 0.038 0.000 1.139 121 Q HN 0.307 nan 8.270 nan 0.000 0.497 125 L N 1.064 122.247 121.223 -0.067 0.000 2.046 125 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 125 L C 2.069 178.866 176.870 -0.122 0.000 1.077 125 L CA 2.203 56.955 54.840 -0.147 0.000 0.747 125 L CB -0.954 40.932 42.059 -0.287 0.000 0.896 125 L HN 0.768 nan 8.230 nan 0.000 0.432 126 D N -0.316 120.059 120.400 -0.041 0.000 2.117 126 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 126 D C 2.114 178.419 176.300 0.009 0.000 0.987 126 D CA 1.480 55.487 54.000 0.012 0.000 0.829 126 D CB 0.020 40.870 40.800 0.082 0.000 0.961 126 D HN 0.526 nan 8.370 nan 0.000 0.460 127 E N -0.058 120.152 120.200 0.016 0.000 2.106 127 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 127 E C 2.058 178.678 176.600 0.034 0.000 0.984 127 E CA 0.187 56.609 56.400 0.037 0.000 0.806 127 E CB -0.052 29.680 29.700 0.052 0.000 0.750 127 E HN 0.111 nan 8.360 nan 0.000 0.458 128 L N 0.821 122.041 121.223 -0.005 0.000 2.012 128 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 128 L C 2.159 179.020 176.870 -0.016 0.000 1.073 128 L CA 2.458 57.282 54.840 -0.028 0.000 0.748 128 L CB -1.069 40.943 42.059 -0.078 0.000 0.891 128 L HN 0.101 nan 8.230 nan 0.000 0.431 129 G N -0.623 108.158 108.800 -0.033 0.000 2.491 129 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 129 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 129 G C 1.772 176.685 174.900 0.021 0.000 1.180 129 G CA 1.084 46.172 45.100 -0.020 0.000 0.774 129 G HN 0.464 nan 8.290 nan 0.000 0.562 130 R N -0.352 120.168 120.500 0.032 0.000 2.092 130 R HA 0.153 4.493 4.340 -0.000 0.000 0.231 130 R C 2.685 179.031 176.300 0.076 0.000 1.119 130 R CA 0.632 56.761 56.100 0.048 0.000 0.970 130 R CB -0.379 29.948 30.300 0.045 0.000 0.864 130 R HN 0.331 nan 8.270 nan 0.000 0.440 131 L N 0.358 121.646 121.223 0.108 0.000 2.017 131 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 131 L C 2.307 179.329 176.870 0.253 0.000 1.073 131 L CA 1.366 56.319 54.840 0.188 0.000 0.745 131 L CB -0.380 41.835 42.059 0.260 0.000 0.894 131 L HN 0.180 nan 8.230 nan 0.000 0.432 132 I N -0.116 120.555 120.570 0.167 0.000 2.179 132 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 132 I C 2.763 178.976 176.117 0.159 0.000 1.088 132 I CA 1.255 62.642 61.300 0.147 0.000 1.357 132 I CB -0.501 37.524 38.000 0.041 0.000 1.051 132 I HN 0.188 nan 8.210 nan 0.000 0.409 133 A N 0.624 123.506 122.820 0.104 0.000 2.024 133 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 133 A C 2.441 180.072 177.584 0.078 0.000 1.164 133 A CA 1.983 54.069 52.037 0.083 0.000 0.643 133 A CB -0.807 18.225 19.000 0.053 0.000 0.806 133 A HN 0.557 nan 8.150 nan 0.000 0.451 134 S N -1.878 113.864 115.700 0.070 0.000 2.447 134 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 134 S C 1.361 175.895 174.600 -0.110 0.000 1.006 134 S CA 1.024 59.205 58.200 -0.032 0.000 0.957 134 S CB -0.673 62.477 63.200 -0.083 0.000 0.773 134 S HN 0.580 nan 8.310 nan 0.000 0.507 135 Y N 1.904 122.228 120.300 0.040 0.000 2.470 135 Y HA 0.392 4.942 4.550 -0.001 0.000 0.284 135 Y C 1.706 177.652 175.900 0.078 0.000 1.188 135 Y CA -0.096 58.054 58.100 0.084 0.000 1.269 135 Y CB -0.052 38.515 38.460 0.178 0.000 1.094 135 Y HN 0.431 nan 8.280 nan 0.000 0.518 136 G N 0.745 109.631 108.800 0.143 0.000 2.176 136 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 136 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 136 G C -0.023 174.942 174.900 0.109 0.000 1.024 136 G CA 0.293 45.456 45.100 0.104 0.000 0.755 136 G HN 0.351 nan 8.290 nan 0.000 0.507 137 V N -3.403 116.581 119.914 0.116 0.000 2.975 137 V HA 0.815 4.935 4.120 -0.000 0.000 0.318 137 V C 0.646 176.786 176.094 0.078 0.000 1.077 137 V CA -1.317 61.038 62.300 0.092 0.000 1.000 137 V CB 1.813 33.685 31.823 0.083 0.000 1.066 137 V HN 0.390 nan 8.190 nan 0.000 0.452 138 K N 1.265 121.709 120.400 0.073 0.000 2.276 138 K HA 0.641 4.961 4.320 -0.000 0.000 0.283 138 K C -1.287 175.361 176.600 0.079 0.000 1.044 138 K CA -0.371 55.957 56.287 0.068 0.000 0.944 138 K CB 1.220 33.757 32.500 0.063 0.000 1.012 138 K HN 0.700 nan 8.250 nan 0.000 0.472 139 V N 4.059 124.016 119.914 0.071 0.000 2.709 139 V HA 0.377 4.497 4.120 -0.000 0.000 0.308 139 V C -0.899 175.233 176.094 0.062 0.000 1.062 139 V CA -0.964 61.378 62.300 0.070 0.000 0.901 139 V CB 1.766 33.614 31.823 0.043 0.000 1.003 139 V HN 0.758 nan 8.190 nan 0.000 0.425 140 K N 3.007 123.451 120.400 0.073 0.000 2.535 140 K HA 0.679 4.999 4.320 -0.000 0.000 0.253 140 K C -1.535 174.997 176.600 -0.115 0.000 0.953 140 K CA -0.442 55.866 56.287 0.036 0.000 0.863 140 K CB 1.956 34.555 32.500 0.165 0.000 1.111 140 K HN 0.524 nan 8.250 nan 0.000 0.431 141 V N 4.596 124.422 119.914 -0.146 0.000 2.432 141 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 141 V C -0.315 175.562 176.094 -0.363 0.000 1.043 141 V CA -0.617 61.521 62.300 -0.271 0.000 0.925 141 V CB 1.262 32.971 31.823 -0.190 0.000 0.985 141 V HN 0.762 nan 8.190 nan 0.000 0.466 142 N N 3.753 122.059 118.700 -0.655 0.000 2.623 142 N HA 0.297 5.037 4.740 -0.000 0.000 0.256 142 N C -0.565 174.536 175.510 -0.682 0.000 1.045 142 N CA -0.529 52.059 53.050 -0.769 0.000 0.863 142 N CB 0.913 38.470 38.487 -1.549 0.000 1.182 142 N HN 0.670 nan 8.380 nan 0.000 0.523 143 H N 1.032 119.923 119.070 -0.299 0.000 2.848 143 H HA 0.041 4.597 4.556 -0.000 0.000 0.341 143 H C 1.195 176.459 175.328 -0.106 0.000 1.060 143 H CA 0.113 56.051 56.048 -0.183 0.000 1.444 143 H CB 1.444 31.136 29.762 -0.116 0.000 1.446 143 H HN 0.578 nan 8.280 nan 0.000 0.583 144 A N 3.200 126.013 122.820 -0.012 0.000 1.917 144 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 144 A C 2.420 180.078 177.584 0.124 0.000 1.182 144 A CA 2.072 54.068 52.037 -0.068 0.000 0.633 144 A CB -0.724 17.957 19.000 -0.532 0.000 0.819 144 A HN 0.770 nan 8.150 nan 0.000 0.448 145 S N -0.544 115.195 115.700 0.066 0.000 2.500 145 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 145 S C 0.740 175.406 174.600 0.110 0.000 0.989 145 S CA 1.335 59.585 58.200 0.084 0.000 0.951 145 S CB -0.308 62.903 63.200 0.017 0.000 0.759 145 S HN 0.545 nan 8.310 nan 0.000 0.523 146 D N 0.471 120.948 120.400 0.128 0.000 2.363 146 D HA 0.268 4.908 4.640 -0.000 0.000 0.214 146 D C 0.686 177.074 176.300 0.148 0.000 1.093 146 D CA 0.297 54.361 54.000 0.107 0.000 0.837 146 D CB 0.984 41.826 40.800 0.069 0.000 0.948 146 D HN 0.475 nan 8.370 nan 0.000 0.507 147 T N -0.396 114.306 114.554 0.246 0.000 2.598 147 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 147 T C -1.755 173.132 174.700 0.310 0.000 1.056 147 T CA -0.590 61.676 62.100 0.276 0.000 1.088 147 T CB 1.259 70.339 68.868 0.353 0.000 1.519 147 T HN 0.179 nan 8.240 nan 0.000 0.488 148 N N -0.582 118.186 118.700 0.113 0.000 2.708 148 N HA 0.399 5.138 4.740 -0.000 0.000 0.257 148 N C 0.594 175.613 175.510 -0.818 0.000 1.373 148 N CA -0.752 52.093 53.050 -0.340 0.000 0.843 148 N CB 0.405 38.790 38.487 -0.170 0.000 1.503 148 N HN 0.565 nan 8.380 nan 0.000 0.504 149 I N -0.092 119.596 120.570 -1.471 0.000 2.264 149 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 149 I C 1.246 177.180 176.117 -0.305 0.000 1.111 149 I CA 1.782 62.466 61.300 -1.027 0.000 1.382 149 I CB 0.051 37.454 38.000 -0.994 0.000 1.060 149 I HN 0.632 nan 8.210 nan 0.000 0.418 150 E N 0.886 120.938 120.200 -0.247 0.000 2.051 150 E HA -0.236 4.113 4.350 -0.000 0.000 0.192 150 E C 1.821 178.382 176.600 -0.065 0.000 0.991 150 E CA 1.641 57.973 56.400 -0.113 0.000 0.799 150 E CB -0.249 29.400 29.700 -0.085 0.000 0.748 150 E HN 0.501 nan 8.360 nan 0.000 0.449 151 D N -0.499 119.883 120.400 -0.031 0.000 2.149 151 D HA -0.113 4.526 4.640 -0.000 0.000 0.201 151 D C 1.670 178.030 176.300 0.100 0.000 0.972 151 D CA 0.465 54.495 54.000 0.051 0.000 0.835 151 D CB -0.315 40.551 40.800 0.109 0.000 0.966 151 D HN 0.115 nan 8.370 nan 0.000 0.476 152 F N 2.286 122.211 119.950 -0.041 0.000 2.043 152 F HA -0.205 4.323 4.527 0.000 0.000 0.297 152 F C 2.364 178.049 175.800 -0.191 0.000 1.121 152 F CA 1.728 59.622 58.000 -0.177 0.000 1.199 152 F CB -0.259 38.591 39.000 -0.249 0.000 0.968 152 F HN -0.216 nan 8.300 nan 0.000 0.478 153 R N 0.812 121.094 120.500 -0.362 0.000 2.073 153 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 153 R C 2.510 178.606 176.300 -0.340 0.000 1.134 153 R CA 2.058 57.931 56.100 -0.379 0.000 0.952 153 R CB -0.533 29.698 30.300 -0.115 0.000 0.850 153 R HN 0.466 nan 8.270 nan 0.000 0.433 154 K N 0.351 120.629 120.400 -0.204 0.000 2.001 154 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 154 K C 2.072 178.592 176.600 -0.134 0.000 1.048 154 K CA 1.800 58.000 56.287 -0.144 0.000 0.932 154 K CB -0.074 32.382 32.500 -0.074 0.000 0.715 154 K HN 0.336 nan 8.250 nan 0.000 0.437 155 Q N 0.302 120.051 119.800 -0.086 0.000 2.119 155 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 155 Q C 2.189 178.106 176.000 -0.138 0.000 0.972 155 Q CA 1.433 57.199 55.803 -0.062 0.000 0.847 155 Q CB 0.068 28.893 28.738 0.146 0.000 0.903 155 Q HN 0.152 nan 8.270 nan 0.000 0.433 156 V N 1.069 120.877 119.914 -0.177 0.000 2.323 156 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 156 V C 2.316 178.350 176.094 -0.100 0.000 1.041 156 V CA 1.706 63.892 62.300 -0.189 0.000 1.025 156 V CB -0.981 30.437 31.823 -0.676 0.000 0.656 156 V HN 0.383 nan 8.190 nan 0.000 0.451 157 A N -0.214 122.514 122.820 -0.154 0.000 1.940 157 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 157 A C 2.269 179.814 177.584 -0.064 0.000 1.176 157 A CA 2.226 54.177 52.037 -0.143 0.000 0.631 157 A CB -0.506 18.277 19.000 -0.363 0.000 0.814 157 A HN 0.661 nan 8.150 nan 0.000 0.446 158 E N -0.123 120.013 120.200 -0.106 0.000 2.028 158 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 158 E C 1.753 178.281 176.600 -0.120 0.000 0.988 158 E CA 1.288 57.627 56.400 -0.101 0.000 0.799 158 E CB -0.167 29.461 29.700 -0.121 0.000 0.755 158 E HN 0.554 nan 8.360 nan 0.000 0.447 159 N N 0.654 119.248 118.700 -0.177 0.000 2.149 159 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 159 N C 1.920 177.352 175.510 -0.130 0.000 1.019 159 N CA 0.952 53.878 53.050 -0.206 0.000 0.857 159 N CB -0.277 38.036 38.487 -0.290 0.000 0.997 159 N HN 0.263 nan 8.380 nan 0.000 0.426 160 L N 0.734 121.929 121.223 -0.048 0.000 2.275 160 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 160 L C 1.829 178.701 176.870 0.004 0.000 1.119 160 L CA 0.954 55.799 54.840 0.007 0.000 0.790 160 L CB -0.151 41.975 42.059 0.112 0.000 0.919 160 L HN 0.116 nan 8.230 nan 0.000 0.443 161 K N -0.342 120.050 120.400 -0.012 0.000 2.418 161 K HA 0.015 4.335 4.320 -0.000 0.000 0.195 161 K C 0.289 176.862 176.600 -0.045 0.000 1.035 161 K CA 0.281 56.563 56.287 -0.009 0.000 1.003 161 K CB 0.151 32.645 32.500 -0.009 0.000 0.793 161 K HN 0.380 nan 8.250 nan 0.000 0.494 162 Q N 1.343 121.086 119.800 -0.095 0.000 2.257 162 Q HA 0.107 4.447 4.340 -0.000 0.000 0.255 162 Q C -0.940 174.960 176.000 -0.166 0.000 0.920 162 Q CA -0.669 55.063 55.803 -0.119 0.000 0.927 162 Q CB 1.323 29.976 28.738 -0.140 0.000 1.229 162 Q HN 0.005 nan 8.270 nan 0.000 0.433 163 D N 0.797 121.124 120.400 -0.122 0.000 2.423 163 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 163 D C 1.044 177.242 176.300 -0.169 0.000 1.142 163 D CA 1.203 55.124 54.000 -0.132 0.000 0.884 163 D CB 0.822 41.589 40.800 -0.055 0.000 1.199 163 D HN 0.832 nan 8.370 nan 0.000 0.438 164 G N 1.676 110.360 108.800 -0.194 0.000 2.153 164 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.252 164 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.252 164 G C 0.131 174.949 174.900 -0.137 0.000 0.994 164 G CA -0.133 44.919 45.100 -0.079 0.000 0.698 164 G HN 0.576 nan 8.290 nan 0.000 0.521 165 N N -0.814 117.644 118.700 -0.404 0.000 2.249 165 N HA 0.720 5.460 4.740 -0.000 0.000 0.296 165 N C -1.309 173.840 175.510 -0.601 0.000 1.051 165 N CA -0.324 52.550 53.050 -0.292 0.000 0.815 165 N CB 1.587 39.926 38.487 -0.246 0.000 1.487 165 N HN 0.048 nan 8.380 nan 0.000 0.475 166 F N 0.285 120.261 119.950 0.043 0.000 2.613 166 F HA 0.483 5.011 4.527 0.001 0.000 0.314 166 F C -0.086 175.801 175.800 0.144 0.000 1.075 166 F CA -0.946 57.087 58.000 0.054 0.000 0.945 166 F CB 1.853 40.855 39.000 0.003 0.000 1.310 166 F HN -0.006 nan 8.300 nan 0.000 0.467 167 V N 4.250 124.362 119.914 0.330 0.000 2.540 167 V HA 0.663 4.783 4.120 -0.000 0.000 0.302 167 V C -1.053 175.140 176.094 0.165 0.000 1.035 167 V CA -0.530 61.950 62.300 0.299 0.000 0.873 167 V CB 1.585 33.602 31.823 0.323 0.000 0.992 167 V HN 0.621 nan 8.190 nan 0.000 0.428 168 I N 7.088 127.724 120.570 0.110 0.000 2.433 168 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 168 I C -0.250 175.900 176.117 0.053 0.000 1.001 168 I CA -0.978 60.345 61.300 0.038 0.000 1.119 168 I CB 2.064 40.048 38.000 -0.028 0.000 1.289 168 I HN 0.610 nan 8.210 nan 0.000 0.438 169 V N 2.447 122.400 119.914 0.066 0.000 2.732 169 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 169 V C -0.697 175.464 176.094 0.111 0.000 1.053 169 V CA -0.545 61.823 62.300 0.114 0.000 0.957 169 V CB 1.810 33.702 31.823 0.115 0.000 1.018 169 V HN 0.825 nan 8.190 nan 0.000 0.452 170 N N 2.565 121.313 118.700 0.080 0.000 2.399 170 N HA 0.672 5.412 4.740 -0.000 0.000 0.284 170 N C -1.227 174.297 175.510 0.024 0.000 1.025 170 N CA -0.569 52.459 53.050 -0.037 0.000 0.885 170 N CB 1.595 40.020 38.487 -0.103 0.000 1.339 170 N HN 0.953 nan 8.380 nan 0.000 0.487 171 Y N 1.243 121.502 120.300 -0.067 0.000 2.609 171 Y HA 0.584 5.133 4.550 -0.000 0.000 0.336 171 Y C -1.693 174.187 175.900 -0.034 0.000 1.129 171 Y CA -1.493 56.560 58.100 -0.078 0.000 1.040 171 Y CB 0.794 39.203 38.460 -0.084 0.000 1.310 171 Y HN 0.282 nan 8.280 nan 0.000 0.460 172 L N 3.915 125.178 121.223 0.068 0.000 2.278 172 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 172 L C 1.123 178.071 176.870 0.130 0.000 1.072 172 L CA 0.089 54.943 54.840 0.023 0.000 0.819 172 L CB 0.871 42.932 42.059 0.003 0.000 1.176 172 L HN 0.846 nan 8.230 nan 0.000 0.435 173 R N 2.686 123.234 120.500 0.079 0.000 2.103 173 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 173 R C 1.628 177.981 176.300 0.088 0.000 1.142 173 R CA 2.129 58.311 56.100 0.137 0.000 0.960 173 R CB -0.051 30.282 30.300 0.054 0.000 0.858 173 R HN 0.674 nan 8.270 nan 0.000 0.439 174 K N 0.360 120.794 120.400 0.057 0.000 2.074 174 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 174 K C 1.801 178.423 176.600 0.037 0.000 1.048 174 K CA 1.303 57.615 56.287 0.042 0.000 0.926 174 K CB -0.022 32.496 32.500 0.031 0.000 0.713 174 K HN 0.151 nan 8.250 nan 0.000 0.444 175 E N 0.706 120.930 120.200 0.040 0.000 2.338 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 175 E C 1.722 178.336 176.600 0.024 0.000 1.007 175 E CA 0.882 57.298 56.400 0.027 0.000 0.849 175 E CB -0.036 29.671 29.700 0.012 0.000 0.774 175 E HN 0.593 nan 8.360 nan 0.000 0.506 176 I N -4.185 116.401 120.570 0.027 0.000 3.976 176 I HA 0.413 4.582 4.170 -0.000 0.000 0.337 176 I C 0.958 177.070 176.117 -0.008 0.000 1.359 176 I CA 0.363 61.662 61.300 -0.002 0.000 1.098 176 I CB 0.427 38.396 38.000 -0.052 0.000 1.027 176 I HN -0.015 nan 8.210 nan 0.000 0.394 177 G N 1.296 110.100 108.800 0.008 0.000 2.149 177 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 177 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 177 G C -0.155 174.748 174.900 0.004 0.000 1.018 177 G CA 0.048 45.155 45.100 0.012 0.000 0.728 177 G HN 0.603 nan 8.290 nan 0.000 0.508 178 Q N -1.143 118.652 119.800 -0.009 0.000 2.378 178 Q HA 0.548 4.888 4.340 -0.000 0.000 0.276 178 Q C -0.483 175.581 176.000 0.107 0.000 1.083 178 Q CA -1.033 54.758 55.803 -0.019 0.000 0.856 178 Q CB 1.094 29.648 28.738 -0.306 0.000 1.383 178 Q HN 0.054 nan 8.270 nan 0.000 0.458 179 E N 1.452 121.815 120.200 0.271 0.000 1.775 179 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 179 E C -0.332 176.344 176.600 0.126 0.000 1.191 179 E CA 0.444 56.961 56.400 0.194 0.000 1.048 179 E CB -0.223 29.583 29.700 0.176 0.000 1.081 179 E HN 0.614 nan 8.360 nan 0.000 0.434 180 R N 0.310 120.856 120.500 0.077 0.000 3.093 180 R HA -0.096 4.244 4.340 -0.000 0.000 0.059 180 R C 0.857 177.171 176.300 0.024 0.000 0.848 180 R CA 1.016 57.143 56.100 0.045 0.000 1.405 180 R CB -1.396 28.928 30.300 0.040 0.000 0.674 180 R HN 0.499 nan 8.270 nan 0.000 0.661 181 G N -0.415 108.393 108.800 0.013 0.000 2.504 181 G HA2 0.481 4.440 3.960 -0.000 0.000 0.257 181 G HA3 0.481 4.440 3.960 -0.000 0.000 0.257 181 G C 0.122 175.004 174.900 -0.031 0.000 1.451 181 G CA -0.270 44.829 45.100 -0.002 0.000 1.059 181 G HN 0.703 nan 8.290 nan 0.000 0.550 182 G N -1.598 107.177 108.800 -0.041 0.000 2.491 182 G HA2 0.451 4.411 3.960 -0.000 0.000 0.242 182 G HA3 0.451 4.411 3.960 -0.000 0.000 0.242 182 G C -0.732 174.110 174.900 -0.096 0.000 1.266 182 G CA 0.118 45.162 45.100 -0.093 0.000 0.844 182 G HN 0.733 nan 8.290 nan 0.000 0.571 183 H N 0.085 118.893 119.070 -0.436 0.000 2.946 183 H HA 0.677 5.233 4.556 0.000 0.000 0.365 183 H C -0.919 174.128 175.328 -0.469 0.000 1.197 183 H CA -0.937 54.834 56.048 -0.461 0.000 1.131 183 H CB 1.717 31.116 29.762 -0.605 0.000 1.849 183 H HN 0.353 nan 8.280 nan 0.000 0.555 184 I N 1.839 121.899 120.570 -0.850 0.000 2.582 184 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 184 I C -0.743 175.010 176.117 -0.606 0.000 1.066 184 I CA -0.307 60.676 61.300 -0.528 0.000 1.053 184 I CB 2.062 39.874 38.000 -0.313 0.000 1.241 184 I HN 0.427 nan 8.210 nan 0.000 0.421 185 S N 4.818 120.389 115.700 -0.214 0.000 2.565 185 S HA 0.532 5.002 4.470 -0.000 0.000 0.269 185 S C -2.818 171.771 174.600 -0.019 0.000 1.153 185 S CA -0.915 57.236 58.200 -0.083 0.000 0.835 185 S CB 2.526 65.763 63.200 0.062 0.000 1.122 185 S HN 0.236 nan 8.310 nan 0.000 0.462 186 P HA 0.392 nan 4.420 nan 0.000 0.274 186 P C -1.059 176.218 177.300 -0.039 0.000 1.231 186 P CA -0.435 62.643 63.100 -0.037 0.000 0.790 186 P CB 0.377 32.028 31.700 -0.081 0.000 0.951 187 L N 1.222 122.445 121.223 0.000 0.000 2.325 187 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 187 L C 1.170 178.043 176.870 0.005 0.000 1.054 187 L CA -0.406 54.428 54.840 -0.010 0.000 0.804 187 L CB 1.226 43.303 42.059 0.031 0.000 1.200 187 L HN 0.414 nan 8.230 nan 0.000 0.436 188 A N 2.075 124.860 122.820 -0.058 0.000 2.211 188 A HA 0.750 5.070 4.320 -0.000 0.000 0.208 188 A C 0.506 178.114 177.584 0.039 0.000 1.250 188 A CA 0.631 52.651 52.037 -0.028 0.000 0.935 188 A CB 0.452 19.389 19.000 -0.105 0.000 0.982 188 A HN 0.752 nan 8.150 nan 0.000 0.490 189 A N -1.581 121.251 122.820 0.019 0.000 2.586 189 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 189 A C -1.940 175.798 177.584 0.256 0.000 1.062 189 A CA -0.366 51.745 52.037 0.123 0.000 0.666 189 A CB 0.414 19.482 19.000 0.113 0.000 1.281 189 A HN 0.946 nan 8.150 nan 0.000 0.421 190 Y N 2.034 122.394 120.300 0.100 0.000 2.361 190 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 190 Y C -0.556 175.333 175.900 -0.018 0.000 0.965 190 Y CA -1.124 56.904 58.100 -0.119 0.000 1.091 190 Y CB 1.678 39.890 38.460 -0.414 0.000 1.182 190 Y HN 0.714 nan 8.280 nan 0.000 0.450 191 N N 4.905 123.252 118.700 -0.588 0.000 2.457 191 N HA 0.106 4.846 4.740 -0.000 0.000 0.250 191 N C -0.018 174.864 175.510 -1.045 0.000 0.982 191 N CA -0.050 52.592 53.050 -0.680 0.000 0.941 191 N CB 1.298 39.364 38.487 -0.702 0.000 1.120 191 N HN 0.869 nan 8.380 nan 0.000 0.505 192 E N 2.249 121.980 120.200 -0.781 0.000 2.106 192 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 192 E C 1.460 177.845 176.600 -0.359 0.000 0.984 192 E CA 1.562 57.628 56.400 -0.556 0.000 0.806 192 E CB 0.157 29.720 29.700 -0.228 0.000 0.750 192 E HN 0.679 nan 8.360 nan 0.000 0.458 193 Q N -0.428 119.181 119.800 -0.318 0.000 2.124 193 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 193 Q C 1.765 177.636 176.000 -0.215 0.000 0.977 193 Q CA 1.807 57.474 55.803 -0.226 0.000 0.850 193 Q CB -0.081 28.528 28.738 -0.214 0.000 0.901 193 Q HN 0.424 nan 8.270 nan 0.000 0.429 194 T N -3.435 110.950 114.554 -0.282 0.000 3.054 194 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 194 T C 0.149 174.749 174.700 -0.168 0.000 1.035 194 T CA 0.238 62.211 62.100 -0.213 0.000 0.941 194 T CB 0.257 68.982 68.868 -0.238 0.000 1.026 194 T HN 0.163 nan 8.240 nan 0.000 0.533 195 D N 1.337 121.592 120.400 -0.242 0.000 2.697 195 D HA -0.171 4.469 4.640 -0.000 0.000 0.238 195 D C -0.376 175.929 176.300 0.010 0.000 1.152 195 D CA 0.653 54.603 54.000 -0.084 0.000 0.666 195 D CB -1.083 39.758 40.800 0.068 0.000 1.037 195 D HN 0.646 nan 8.370 nan 0.000 0.423 196 R N 0.160 120.577 120.500 -0.138 0.000 2.750 196 R HA 0.622 4.962 4.340 -0.000 0.000 0.281 196 R C -0.469 175.941 176.300 0.185 0.000 0.972 196 R CA -0.800 55.378 56.100 0.130 0.000 0.912 196 R CB 1.203 31.623 30.300 0.201 0.000 1.187 196 R HN -0.020 nan 8.270 nan 0.000 0.464 197 F N 1.711 121.901 119.950 0.400 0.000 2.422 197 F HA 0.364 4.890 4.527 -0.001 0.000 0.333 197 F C -0.051 175.716 175.800 -0.055 0.000 1.095 197 F CA -0.960 57.193 58.000 0.255 0.000 1.038 197 F CB 1.348 40.448 39.000 0.166 0.000 1.156 197 F HN 0.168 nan 8.300 nan 0.000 0.483 198 L N 5.220 126.265 121.223 -0.295 0.000 2.257 198 L HA 0.520 4.860 4.340 -0.000 0.000 0.290 198 L C -0.548 176.084 176.870 -0.396 0.000 1.044 198 L CA 0.010 54.348 54.840 -0.838 0.000 0.810 198 L CB -0.082 41.024 42.059 -1.587 0.000 1.193 198 L HN 0.452 nan 8.230 nan 0.000 0.425 202 V N 1.192 121.319 119.914 0.355 0.000 3.078 202 V HA 0.072 4.192 4.120 -0.000 0.000 0.265 202 V C 1.001 177.125 176.094 0.050 0.000 1.122 202 V CA 1.014 63.427 62.300 0.189 0.000 1.141 202 V CB -0.332 31.567 31.823 0.128 0.000 0.735 202 V HN 0.399 nan 8.190 nan 0.000 0.498 203 S N 1.152 116.873 115.700 0.034 0.000 3.456 203 S HA 0.289 4.759 4.470 -0.000 0.000 0.229 203 S C 1.361 175.666 174.600 -0.491 0.000 1.416 203 S CA -0.198 57.788 58.200 -0.355 0.000 1.197 203 S CB -0.355 62.632 63.200 -0.356 0.000 1.201 203 S HN 0.681 nan 8.310 nan 0.000 0.479 204 R N 0.487 120.801 120.500 -0.311 0.000 2.152 204 R HA -0.142 4.197 4.340 -0.000 0.000 0.232 204 R C 1.632 177.851 176.300 -0.135 0.000 1.117 204 R CA 1.412 57.400 56.100 -0.185 0.000 0.981 204 R CB -0.658 29.495 30.300 -0.244 0.000 0.870 204 R HN 0.765 nan 8.270 nan 0.000 0.451 205 Y N -0.075 120.199 120.300 -0.043 0.000 2.639 205 Y HA 0.060 4.610 4.550 -0.000 0.000 0.297 205 Y C 1.893 177.745 175.900 -0.081 0.000 1.151 205 Y CA 0.474 58.543 58.100 -0.051 0.000 1.335 205 Y CB -0.147 38.282 38.460 -0.051 0.000 0.994 205 Y HN -0.084 nan 8.280 nan 0.000 0.548 206 K N -1.154 119.021 120.400 -0.375 0.000 2.362 206 K HA 0.232 4.552 4.320 -0.000 0.000 0.203 206 K C -0.842 175.454 176.600 -0.506 0.000 1.198 206 K CA 0.092 56.107 56.287 -0.453 0.000 0.908 206 K CB 0.447 32.566 32.500 -0.634 0.000 1.236 206 K HN 0.235 nan 8.250 nan 0.000 0.487 207 Y N 1.303 121.531 120.300 -0.119 0.000 2.553 207 Y HA 0.405 4.955 4.550 -0.000 0.000 0.347 207 Y C -2.391 173.521 175.900 0.019 0.000 1.019 207 Y CA -2.670 55.410 58.100 -0.033 0.000 1.032 207 Y CB 2.096 40.532 38.460 -0.040 0.000 1.284 207 Y HN 0.085 nan 8.280 nan 0.000 0.466 208 P HA 0.260 nan 4.420 nan 0.000 0.278 208 P C -2.805 174.638 177.300 0.238 0.000 1.266 208 P CA -1.924 61.325 63.100 0.249 0.000 0.807 208 P CB 0.577 32.421 31.700 0.241 0.000 1.094 209 P HA 0.109 nan 4.420 nan 0.000 0.268 209 P C -0.566 176.761 177.300 0.045 0.000 1.208 209 P CA 0.315 63.451 63.100 0.059 0.000 0.777 209 P CB 0.325 31.923 31.700 -0.170 0.000 0.875 210 V N 2.677 122.544 119.914 -0.079 0.000 2.760 210 V HA 0.326 4.446 4.120 -0.000 0.000 0.309 210 V C -1.234 174.794 176.094 -0.110 0.000 1.077 210 V CA -0.543 61.746 62.300 -0.019 0.000 0.910 210 V CB 1.786 33.592 31.823 -0.028 0.000 1.008 210 V HN 0.516 nan 8.190 nan 0.000 0.424 211 W N 4.649 125.978 121.300 0.048 0.000 2.416 211 W HA 0.583 5.243 4.660 -0.001 0.000 0.318 211 W C -0.062 176.472 176.519 0.025 0.000 1.150 211 W CA -0.288 57.078 57.345 0.034 0.000 1.392 211 W CB 1.360 30.832 29.460 0.020 0.000 1.311 211 W HN 0.365 nan 8.180 nan 0.000 0.436 212 V N 5.612 125.668 119.914 0.237 0.000 2.459 212 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 212 V C 0.078 176.305 176.094 0.223 0.000 1.029 212 V CA -1.388 61.006 62.300 0.156 0.000 0.874 212 V CB 1.055 32.900 31.823 0.036 0.000 0.985 212 V HN 0.428 nan 8.190 nan 0.000 0.438 213 K N 4.000 124.503 120.400 0.171 0.000 2.489 213 K HA 0.081 4.401 4.320 -0.000 0.000 0.278 213 K C 1.287 178.046 176.600 0.265 0.000 1.000 213 K CA 0.559 56.958 56.287 0.186 0.000 1.012 213 K CB 0.499 33.074 32.500 0.126 0.000 0.903 213 K HN 0.827 nan 8.250 nan 0.000 0.485 214 T N 1.122 115.892 114.554 0.359 0.000 2.759 214 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 214 T C 1.984 176.895 174.700 0.352 0.000 1.042 214 T CA 2.113 64.515 62.100 0.503 0.000 1.140 214 T CB -0.301 68.885 68.868 0.530 0.000 0.864 214 T HN 0.853 nan 8.240 nan 0.000 0.455 215 T N 0.553 115.256 114.554 0.248 0.000 2.867 215 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 215 T C 1.538 176.356 174.700 0.196 0.000 1.057 215 T CA 1.142 63.373 62.100 0.219 0.000 1.136 215 T CB -0.316 68.642 68.868 0.150 0.000 0.874 215 T HN 0.226 nan 8.240 nan 0.000 0.466 216 D N 1.109 121.595 120.400 0.143 0.000 2.123 216 D HA 0.021 4.660 4.640 -0.000 0.000 0.200 216 D C 2.018 178.340 176.300 0.037 0.000 0.976 216 D CA 0.603 54.651 54.000 0.080 0.000 0.831 216 D CB -0.372 40.462 40.800 0.056 0.000 0.974 216 D HN 0.277 nan 8.370 nan 0.000 0.469 217 L N 0.595 121.846 121.223 0.048 0.000 2.093 217 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 217 L C 2.015 178.806 176.870 -0.132 0.000 1.085 217 L CA 1.409 56.202 54.840 -0.079 0.000 0.755 217 L CB -0.692 41.340 42.059 -0.044 0.000 0.904 217 L HN 0.214 nan 8.230 nan 0.000 0.435 218 W N 0.967 122.148 121.300 -0.199 0.000 2.333 218 W HA -0.290 4.370 4.660 -0.000 0.000 0.316 218 W C 2.211 178.652 176.519 -0.130 0.000 1.215 218 W CA 2.063 59.261 57.345 -0.246 0.000 1.278 218 W CB -0.123 29.263 29.460 -0.124 0.000 1.154 218 W HN 0.173 nan 8.180 nan 0.000 0.486 219 K N 0.309 120.641 120.400 -0.114 0.000 2.063 219 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 219 K C 1.442 177.921 176.600 -0.201 0.000 1.048 219 K CA 1.071 57.264 56.287 -0.157 0.000 0.928 219 K CB -0.548 31.951 32.500 -0.003 0.000 0.713 219 K HN 0.042 nan 8.250 nan 0.000 0.442 223 T N -2.157 112.285 114.554 -0.186 0.000 2.900 223 T HA 0.514 4.863 4.350 -0.000 0.000 0.295 223 T C -0.203 174.453 174.700 -0.074 0.000 1.044 223 T CA -0.541 61.496 62.100 -0.106 0.000 0.995 223 T CB 2.317 71.138 68.868 -0.080 0.000 1.072 223 T HN -0.147 nan 8.240 nan 0.000 0.473 224 V N 2.736 122.620 119.914 -0.050 0.000 2.406 224 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 224 V C 0.275 176.354 176.094 -0.026 0.000 1.043 224 V CA -0.567 61.713 62.300 -0.034 0.000 0.915 224 V CB 1.030 32.836 31.823 -0.028 0.000 0.988 224 V HN 0.994 nan 8.190 nan 0.000 0.466 225 D N 3.776 124.164 120.400 -0.019 0.000 2.343 225 D HA 0.050 4.690 4.640 -0.000 0.000 0.255 225 D C 1.390 177.684 176.300 -0.010 0.000 1.187 225 D CA 0.375 54.365 54.000 -0.016 0.000 0.875 225 D CB 1.663 42.456 40.800 -0.011 0.000 1.136 225 D HN 0.622 nan 8.370 nan 0.000 0.469 226 S N 2.416 118.110 115.700 -0.009 0.000 2.423 226 S HA -0.129 4.340 4.470 -0.000 0.000 0.231 226 S C 1.961 176.560 174.600 -0.003 0.000 1.014 226 S CA 0.644 58.840 58.200 -0.006 0.000 0.965 226 S CB -0.220 62.977 63.200 -0.005 0.000 0.785 226 S HN 0.361 nan 8.310 nan 0.000 0.495 227 V N 2.743 122.657 119.914 -0.001 0.000 2.358 227 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 227 V C 2.994 179.091 176.094 0.005 0.000 1.047 227 V CA 1.991 64.293 62.300 0.004 0.000 1.035 227 V CB -0.896 30.931 31.823 0.007 0.000 0.658 227 V HN 0.821 nan 8.190 nan 0.000 0.452 228 S N -1.466 114.237 115.700 0.006 0.000 2.503 228 S HA -0.018 4.452 4.470 -0.000 0.000 0.217 228 S C 1.046 175.643 174.600 -0.004 0.000 0.999 228 S CA 0.342 58.548 58.200 0.009 0.000 0.914 228 S CB -0.015 63.204 63.200 0.031 0.000 0.782 228 S HN 0.631 nan 8.310 nan 0.000 0.520 229 Q N -0.057 119.738 119.800 -0.008 0.000 2.468 229 Q HA -0.190 4.150 4.340 -0.000 0.000 0.256 229 Q C -0.684 175.298 176.000 -0.030 0.000 0.984 229 Q CA 1.029 56.822 55.803 -0.018 0.000 1.110 229 Q CB -1.503 27.223 28.738 -0.019 0.000 1.527 229 Q HN 0.649 nan 8.270 nan 0.000 0.535 230 K N -0.482 119.906 120.400 -0.020 0.000 2.400 230 K HA 0.518 4.837 4.320 -0.000 0.000 0.246 230 K C -0.138 176.472 176.600 0.017 0.000 0.995 230 K CA -0.743 55.521 56.287 -0.038 0.000 0.840 230 K CB 1.695 34.142 32.500 -0.088 0.000 1.293 230 K HN -0.125 nan 8.250 nan 0.000 0.445 231 T N 1.304 115.875 114.554 0.028 0.000 2.900 231 T HA 0.105 4.455 4.350 -0.000 0.000 0.307 231 T C 0.486 175.247 174.700 0.102 0.000 1.065 231 T CA 0.085 62.208 62.100 0.037 0.000 1.105 231 T CB 0.369 69.236 68.868 -0.002 0.000 0.979 231 T HN 0.342 nan 8.240 nan 0.000 0.544 232 R N 0.678 121.159 120.500 -0.032 0.000 2.896 232 R HA 0.616 4.956 4.340 -0.000 0.000 0.258 232 R C 0.918 177.130 176.300 -0.145 0.000 1.240 232 R CA -0.103 55.944 56.100 -0.088 0.000 1.109 232 R CB -0.030 30.214 30.300 -0.094 0.000 1.081 232 R HN 0.849 nan 8.270 nan 0.000 0.562 233 G N -0.724 107.988 108.800 -0.146 0.000 2.513 233 G HA2 0.227 4.187 3.960 -0.000 0.000 0.182 233 G HA3 0.227 4.187 3.960 -0.000 0.000 0.182 233 G C -1.665 173.262 174.900 0.045 0.000 1.190 233 G CA -0.618 44.428 45.100 -0.089 0.000 0.987 233 G HN 0.546 nan 8.290 nan 0.000 0.479 234 F N -1.346 118.454 119.950 -0.250 0.000 2.645 234 F HA 0.856 5.383 4.527 -0.001 0.000 0.310 234 F C -0.863 174.728 175.800 -0.348 0.000 1.102 234 F CA -1.469 56.386 58.000 -0.242 0.000 0.952 234 F CB 2.090 40.990 39.000 -0.167 0.000 1.326 234 F HN 0.446 nan 8.300 nan 0.000 0.456 235 V N 2.148 121.942 119.914 -0.199 0.000 2.638 235 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 235 V C -0.823 175.198 176.094 -0.121 0.000 1.052 235 V CA -0.860 61.285 62.300 -0.258 0.000 0.885 235 V CB 1.864 33.605 31.823 -0.136 0.000 0.999 235 V HN 0.732 nan 8.190 nan 0.000 0.424 236 F N 3.170 123.159 119.950 0.065 0.000 2.394 236 F HA 0.685 5.213 4.527 0.002 0.000 0.340 236 F C 0.096 175.930 175.800 0.056 0.000 1.105 236 F CA -0.877 57.171 58.000 0.079 0.000 1.124 236 F CB 1.729 40.773 39.000 0.073 0.000 1.145 236 F HN 0.179 nan 8.300 nan 0.000 0.505 237 V N 2.381 122.467 119.914 0.288 0.000 2.577 237 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 237 V C -0.595 175.608 176.094 0.183 0.000 1.042 237 V CA -0.614 61.799 62.300 0.188 0.000 0.872 237 V CB 1.673 33.584 31.823 0.147 0.000 0.998 237 V HN 0.890 nan 8.190 nan 0.000 0.423 238 S N 0.000 115.778 115.700 0.130 0.000 2.498 238 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 238 S CA 0.000 58.262 58.200 0.103 0.000 1.107 238 S CB 0.000 63.231 63.200 0.051 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517