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 3lop_1_A DATA FIRST_RESID 35 DATA SEQUENCE DISVIQSLPL SGSQAVTGRA LNAGARLYFD WLNLNGGING ETIRLVARDD DATA SEQUENCE EQKIEQTVRN VRDXARVDNP VALLTVVGTA NVEALXREGV LAEARLPLVG DATA SEQUENCE PATGASSXTT DPLVFPIKAS YQQEIDKXIT ALVTIGVTRI GVLYQEDALG DATA SEQUENCE KEAITGVERT LKAHALAITA XASYPRNTAN VGPAVDKLLA ADVQAIFLGA DATA SEQUENCE TAEPAAQFVR QYRARGGEAQ LLGLSSIDPG ILQKVAGLDA VRGYSLALVX DATA SEQUENCE PNPGKSVNPV IREFNRARAA VGAKDVDLSF RAVEGFVAAK VLAEAIRRAG DATA SEQUENCE PKPTREQVRH ALTELRDYDV GGGFTVDFTD RSRPGSHYIE LGVVGPNGLV DATA SEQUENCE IQE 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.261 176.300 -0.065 0.000 2.045 35 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 35 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 36 I N 1.231 121.749 120.570 -0.087 0.000 2.330 36 I HA 0.243 4.411 4.170 -0.004 0.000 0.289 36 I C 0.054 176.090 176.117 -0.134 0.000 1.001 36 I CA -0.174 61.067 61.300 -0.098 0.000 1.193 36 I CB 1.399 39.338 38.000 -0.102 0.000 1.345 36 I HN 0.006 nan 8.210 nan 0.000 0.461 37 S N 5.020 120.654 115.700 -0.110 0.000 2.578 37 S HA 0.673 5.141 4.470 -0.004 0.000 0.283 37 S C -0.295 174.229 174.600 -0.126 0.000 1.195 37 S CA -0.601 57.527 58.200 -0.120 0.000 1.050 37 S CB 2.103 65.259 63.200 -0.073 0.000 1.012 37 S HN 0.315 nan 8.310 nan 0.000 0.511 38 V N 3.640 123.466 119.914 -0.147 0.000 2.789 38 V HA 0.586 4.704 4.120 -0.004 0.000 0.311 38 V C -0.334 175.741 176.094 -0.032 0.000 1.073 38 V CA -0.819 61.421 62.300 -0.100 0.000 0.921 38 V CB 1.669 33.385 31.823 -0.179 0.000 1.009 38 V HN 0.871 nan 8.190 nan 0.000 0.426 39 I N 1.183 121.761 120.570 0.014 0.000 2.910 39 I HA 0.804 4.972 4.170 -0.004 0.000 0.310 39 I C -0.845 175.312 176.117 0.066 0.000 1.043 39 I CA -0.683 60.637 61.300 0.035 0.000 1.053 39 I CB 2.331 40.345 38.000 0.024 0.000 1.242 39 I HN 0.567 nan 8.210 nan 0.000 0.452 40 Q N 2.078 121.918 119.800 0.068 0.000 2.315 40 Q HA 0.446 4.783 4.340 -0.004 0.000 0.273 40 Q C -1.478 174.560 176.000 0.064 0.000 1.053 40 Q CA -0.734 55.116 55.803 0.078 0.000 0.817 40 Q CB 2.592 31.389 28.738 0.099 0.000 1.326 40 Q HN 0.779 nan 8.270 nan 0.000 0.423 41 S N 2.835 118.572 115.700 0.061 0.000 2.605 41 S HA 0.797 5.265 4.470 -0.004 0.000 0.308 41 S C -1.433 173.202 174.600 0.058 0.000 1.113 41 S CA -0.443 57.788 58.200 0.053 0.000 1.049 41 S CB 0.266 63.493 63.200 0.046 0.000 1.001 41 S HN 0.429 nan 8.310 nan 0.000 0.480 42 L N 2.298 123.555 121.223 0.057 0.000 2.892 42 L HA 0.734 5.072 4.340 -0.004 0.000 0.269 42 L C -3.187 173.716 176.870 0.055 0.000 1.058 42 L CA -2.357 52.520 54.840 0.061 0.000 0.923 42 L CB 0.002 42.103 42.059 0.070 0.000 1.518 42 L HN 0.243 nan 8.230 nan 0.000 0.402 43 P HA 0.412 nan 4.420 nan 0.000 0.279 43 P C 0.138 177.467 177.300 0.049 0.000 1.318 43 P CA 0.201 63.331 63.100 0.050 0.000 0.819 43 P CB 0.474 32.205 31.700 0.052 0.000 0.927 44 L N 1.547 122.797 121.223 0.044 0.000 2.616 44 L HA 0.174 4.512 4.340 -0.004 0.000 0.229 44 L C 0.859 177.751 176.870 0.036 0.000 1.110 44 L CA 0.334 55.199 54.840 0.042 0.000 0.884 44 L CB 0.161 42.245 42.059 0.042 0.000 1.115 44 L HN 0.374 nan 8.230 nan 0.000 0.481 45 S N -1.402 114.318 115.700 0.034 0.000 2.651 45 S HA 0.861 5.328 4.470 -0.004 0.000 0.279 45 S C -0.109 174.508 174.600 0.030 0.000 1.148 45 S CA -0.178 58.039 58.200 0.029 0.000 0.837 45 S CB 2.421 65.637 63.200 0.026 0.000 1.138 45 S HN 0.283 nan 8.310 nan 0.000 0.478 46 G N 0.924 109.740 108.800 0.026 0.000 2.660 46 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.247 46 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.247 46 G C 0.653 175.569 174.900 0.027 0.000 1.328 46 G CA 0.282 45.398 45.100 0.027 0.000 0.884 46 G HN 1.764 nan 8.290 nan 0.000 0.531 47 S N -0.968 114.750 115.700 0.030 0.000 2.400 47 S HA -0.116 4.352 4.470 -0.004 0.000 0.232 47 S C 1.820 176.438 174.600 0.030 0.000 1.025 47 S CA 2.362 60.579 58.200 0.028 0.000 0.993 47 S CB -0.218 63.004 63.200 0.037 0.000 0.808 47 S HN 0.543 nan 8.310 nan 0.000 0.478 48 Q N -0.234 119.590 119.800 0.040 0.000 2.280 48 Q HA 0.348 4.686 4.340 -0.004 0.000 0.201 48 Q C 1.939 177.964 176.000 0.043 0.000 0.890 48 Q CA 0.485 56.314 55.803 0.045 0.000 0.947 48 Q CB 0.198 28.970 28.738 0.056 0.000 1.081 48 Q HN 0.620 nan 8.270 nan 0.000 0.502 49 A N 0.564 123.406 122.820 0.037 0.000 1.917 49 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 49 A C 2.195 179.802 177.584 0.039 0.000 1.182 49 A CA 1.751 53.810 52.037 0.037 0.000 0.633 49 A CB -0.782 18.237 19.000 0.030 0.000 0.819 49 A HN 0.263 nan 8.150 nan 0.000 0.448 50 V N -0.431 119.503 119.914 0.033 0.000 2.332 50 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 50 V C 2.510 178.631 176.094 0.045 0.000 1.055 50 V CA 3.103 65.422 62.300 0.033 0.000 1.038 50 V CB -0.835 31.001 31.823 0.022 0.000 0.651 50 V HN 0.638 nan 8.190 nan 0.000 0.450 51 T N -0.064 114.519 114.554 0.049 0.000 2.770 51 T HA -0.013 4.335 4.350 -0.004 0.000 0.263 51 T C 1.712 176.454 174.700 0.070 0.000 1.039 51 T CA 1.381 63.518 62.100 0.062 0.000 1.142 51 T CB -0.780 68.126 68.868 0.064 0.000 0.868 51 T HN 0.656 nan 8.240 nan 0.000 0.435 52 G N 1.510 110.349 108.800 0.066 0.000 2.418 52 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.217 52 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.217 52 G C 1.712 176.656 174.900 0.072 0.000 1.158 52 G CA 0.412 45.554 45.100 0.070 0.000 0.771 52 G HN 0.414 nan 8.290 nan 0.000 0.545 53 R N 0.522 121.061 120.500 0.064 0.000 2.096 53 R HA 0.035 4.373 4.340 -0.004 0.000 0.235 53 R C 2.990 179.337 176.300 0.078 0.000 1.127 53 R CA 1.145 57.284 56.100 0.065 0.000 0.968 53 R CB -0.336 29.996 30.300 0.054 0.000 0.861 53 R HN 0.358 nan 8.270 nan 0.000 0.440 54 A N 1.133 124.001 122.820 0.080 0.000 1.898 54 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 54 A C 2.165 179.819 177.584 0.117 0.000 1.181 54 A CA 1.043 53.137 52.037 0.095 0.000 0.620 54 A CB -0.461 18.589 19.000 0.084 0.000 0.819 54 A HN 0.159 nan 8.150 nan 0.000 0.442 55 L N -0.377 120.912 121.223 0.110 0.000 2.046 55 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 55 L C 2.525 179.469 176.870 0.124 0.000 1.077 55 L CA 1.729 56.640 54.840 0.119 0.000 0.747 55 L CB -0.557 41.567 42.059 0.108 0.000 0.896 55 L HN 0.583 nan 8.230 nan 0.000 0.432 56 N N 0.178 118.945 118.700 0.112 0.000 2.142 56 N HA -0.166 4.571 4.740 -0.004 0.000 0.186 56 N C 1.805 177.388 175.510 0.121 0.000 1.023 56 N CA 1.429 54.548 53.050 0.115 0.000 0.852 56 N CB -0.047 38.499 38.487 0.097 0.000 0.998 56 N HN 0.263 nan 8.380 nan 0.000 0.424 57 A N -0.290 122.600 122.820 0.116 0.000 1.902 57 A HA 0.019 4.337 4.320 -0.004 0.000 0.217 57 A C 2.304 179.971 177.584 0.139 0.000 1.181 57 A CA 1.783 53.888 52.037 0.114 0.000 0.623 57 A CB -1.476 17.591 19.000 0.111 0.000 0.818 57 A HN 0.472 nan 8.150 nan 0.000 0.443 58 G N -0.732 108.187 108.800 0.198 0.000 2.402 58 G HA2 0.056 4.014 3.960 -0.004 0.000 0.216 58 G HA3 0.056 4.014 3.960 -0.004 0.000 0.216 58 G C 1.727 176.763 174.900 0.226 0.000 1.162 58 G CA 1.351 46.629 45.100 0.297 0.000 0.777 58 G HN 0.773 nan 8.290 nan 0.000 0.539 59 A N 0.629 123.526 122.820 0.129 0.000 1.898 59 A HA 0.046 4.364 4.320 -0.004 0.000 0.216 59 A C 2.308 179.908 177.584 0.026 0.000 1.181 59 A CA 1.761 53.799 52.037 0.001 0.000 0.620 59 A CB -0.443 18.609 19.000 0.086 0.000 0.819 59 A HN 0.345 nan 8.150 nan 0.000 0.442 60 R N -0.750 119.837 120.500 0.145 0.000 2.081 60 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 60 R C 2.043 178.418 176.300 0.125 0.000 1.131 60 R CA 1.666 57.874 56.100 0.181 0.000 0.960 60 R CB -0.411 29.971 30.300 0.138 0.000 0.856 60 R HN 0.435 nan 8.270 nan 0.000 0.436 61 L N 0.112 121.384 121.223 0.082 0.000 2.017 61 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 61 L C 2.042 178.957 176.870 0.074 0.000 1.073 61 L CA 1.826 56.689 54.840 0.039 0.000 0.745 61 L CB -0.900 41.107 42.059 -0.088 0.000 0.894 61 L HN 0.225 nan 8.230 nan 0.000 0.432 62 Y N -0.755 119.495 120.300 -0.082 0.000 2.145 62 Y HA -0.281 4.266 4.550 -0.004 0.000 0.286 62 Y C 2.174 178.003 175.900 -0.118 0.000 1.145 62 Y CA 1.926 59.825 58.100 -0.335 0.000 1.148 62 Y CB -0.459 37.430 38.460 -0.952 0.000 0.981 62 Y HN 0.224 nan 8.280 nan 0.000 0.507 63 F N 0.498 120.426 119.950 -0.036 0.000 2.186 63 F HA -0.163 4.362 4.527 -0.004 0.000 0.299 63 F C 2.221 177.966 175.800 -0.091 0.000 1.090 63 F CA 1.417 59.370 58.000 -0.078 0.000 1.307 63 F CB -0.910 38.105 39.000 0.025 0.000 1.019 63 F HN 0.081 nan 8.300 nan 0.000 0.489 64 D N -0.749 119.738 120.400 0.146 0.000 2.117 64 D HA -0.234 4.403 4.640 -0.004 0.000 0.197 64 D C 2.195 178.552 176.300 0.095 0.000 0.987 64 D CA 0.955 55.015 54.000 0.100 0.000 0.829 64 D CB -0.690 40.166 40.800 0.092 0.000 0.961 64 D HN 0.445 nan 8.370 nan 0.000 0.460 65 W N 1.216 122.417 121.300 -0.164 0.000 2.355 65 W HA -0.198 4.460 4.660 -0.003 0.000 0.309 65 W C 1.878 178.252 176.519 -0.242 0.000 1.206 65 W CA 0.360 57.587 57.345 -0.197 0.000 1.284 65 W CB -0.333 28.990 29.460 -0.228 0.000 1.145 65 W HN -0.019 nan 8.180 nan 0.000 0.502 66 L N 2.515 123.506 121.223 -0.386 0.000 2.046 66 L HA -0.244 4.094 4.340 -0.004 0.000 0.208 66 L C 2.051 178.770 176.870 -0.251 0.000 1.077 66 L CA 2.214 56.788 54.840 -0.445 0.000 0.747 66 L CB -1.329 40.537 42.059 -0.322 0.000 0.896 66 L HN -0.101 nan 8.230 nan 0.000 0.432 67 N N -0.352 118.272 118.700 -0.126 0.000 2.166 67 N HA -0.145 4.593 4.740 -0.004 0.000 0.186 67 N C 1.922 177.369 175.510 -0.105 0.000 1.019 67 N CA 1.548 54.548 53.050 -0.085 0.000 0.856 67 N CB -0.388 38.080 38.487 -0.031 0.000 0.993 67 N HN 0.386 nan 8.380 nan 0.000 0.426 68 L N 0.782 121.942 121.223 -0.105 0.000 2.191 68 L HA -0.084 4.254 4.340 -0.004 0.000 0.212 68 L C 1.149 177.912 176.870 -0.179 0.000 1.103 68 L CA 0.831 55.613 54.840 -0.097 0.000 0.769 68 L CB -0.246 41.797 42.059 -0.027 0.000 0.908 68 L HN 0.186 nan 8.230 nan 0.000 0.438 69 N N -0.177 118.342 118.700 -0.302 0.000 2.314 69 N HA 0.044 4.782 4.740 -0.004 0.000 0.200 69 N C 1.192 176.577 175.510 -0.209 0.000 1.135 69 N CA 0.910 53.763 53.050 -0.327 0.000 0.835 69 N CB 1.039 39.200 38.487 -0.544 0.000 0.989 69 N HN 0.447 nan 8.380 nan 0.000 0.478 70 G N -0.174 108.534 108.800 -0.153 0.000 2.184 70 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.206 70 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.206 70 G C 0.594 175.439 174.900 -0.092 0.000 0.995 70 G CA 0.077 45.112 45.100 -0.107 0.000 0.651 70 G HN 0.685 nan 8.290 nan 0.000 0.511 71 G N -0.317 108.419 108.800 -0.107 0.000 2.539 71 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.256 71 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.256 71 G C -0.055 174.810 174.900 -0.059 0.000 1.233 71 G CA 0.086 45.140 45.100 -0.076 0.000 0.936 71 G HN 1.318 nan 8.290 nan 0.000 0.571 72 I N 1.774 122.320 120.570 -0.041 0.000 2.382 72 I HA 0.312 4.480 4.170 -0.004 0.000 0.285 72 I C 0.230 176.326 176.117 -0.034 0.000 1.007 72 I CA -0.535 60.748 61.300 -0.029 0.000 1.142 72 I CB 1.421 39.413 38.000 -0.014 0.000 1.289 72 I HN 0.592 nan 8.210 nan 0.000 0.453 73 N N 5.139 123.819 118.700 -0.033 0.000 2.727 73 N HA -0.204 4.534 4.740 -0.004 0.000 0.249 73 N C 0.968 176.458 175.510 -0.034 0.000 1.048 73 N CA 1.233 54.264 53.050 -0.032 0.000 0.714 73 N CB -0.908 37.561 38.487 -0.029 0.000 0.959 73 N HN 1.180 nan 8.380 nan 0.000 0.544 74 G N -0.953 107.824 108.800 -0.039 0.000 2.162 74 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.260 74 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.260 74 G C -0.183 174.693 174.900 -0.040 0.000 0.976 74 G CA 0.787 45.863 45.100 -0.039 0.000 0.655 74 G HN 0.603 nan 8.290 nan 0.000 0.533 75 E N 0.495 120.669 120.200 -0.043 0.000 2.191 75 E HA 0.506 4.854 4.350 -0.004 0.000 0.274 75 E C -0.222 176.345 176.600 -0.054 0.000 0.948 75 E CA -0.518 55.854 56.400 -0.046 0.000 0.802 75 E CB 1.221 30.893 29.700 -0.047 0.000 1.137 75 E HN 0.117 nan 8.360 nan 0.000 0.397 76 T N 2.932 117.452 114.554 -0.056 0.000 2.869 76 T HA 0.226 4.574 4.350 -0.004 0.000 0.295 76 T C 0.223 174.870 174.700 -0.089 0.000 0.987 76 T CA -0.442 61.620 62.100 -0.062 0.000 1.109 76 T CB 0.310 69.147 68.868 -0.052 0.000 0.932 76 T HN 0.208 nan 8.240 nan 0.000 0.518 77 I N 3.322 123.824 120.570 -0.113 0.000 2.353 77 I HA 0.388 4.556 4.170 -0.004 0.000 0.293 77 I C 0.521 176.511 176.117 -0.211 0.000 0.992 77 I CA -0.524 60.647 61.300 -0.216 0.000 1.268 77 I CB 1.149 38.945 38.000 -0.340 0.000 1.387 77 I HN 0.532 nan 8.210 nan 0.000 0.478 78 R N 6.049 126.417 120.500 -0.220 0.000 2.393 78 R HA 0.521 4.859 4.340 -0.004 0.000 0.315 78 R C -1.525 174.667 176.300 -0.180 0.000 0.952 78 R CA -0.770 55.240 56.100 -0.148 0.000 0.842 78 R CB 1.461 31.706 30.300 -0.090 0.000 1.163 78 R HN 0.468 nan 8.270 nan 0.000 0.450 79 L N 5.674 126.830 121.223 -0.112 0.000 2.272 79 L HA 0.421 4.759 4.340 -0.004 0.000 0.289 79 L C -1.389 175.488 176.870 0.013 0.000 1.032 79 L CA -0.361 54.454 54.840 -0.042 0.000 0.810 79 L CB 1.792 43.925 42.059 0.124 0.000 1.205 79 L HN 0.365 nan 8.230 nan 0.000 0.422 80 V N 5.318 125.239 119.914 0.011 0.000 2.417 80 V HA 0.882 5.000 4.120 -0.004 0.000 0.291 80 V C 0.244 176.363 176.094 0.041 0.000 1.024 80 V CA -0.244 62.069 62.300 0.021 0.000 0.861 80 V CB 0.992 32.818 31.823 0.006 0.000 0.985 80 V HN 0.998 nan 8.190 nan 0.000 0.436 81 A N 5.160 128.008 122.820 0.048 0.000 2.354 81 A HA 0.992 5.310 4.320 -0.004 0.000 0.321 81 A C -0.452 177.158 177.584 0.044 0.000 1.125 81 A CA -0.892 51.178 52.037 0.055 0.000 0.799 81 A CB 1.794 20.835 19.000 0.068 0.000 1.293 81 A HN 0.808 nan 8.150 nan 0.000 0.452 82 R N 0.702 121.229 120.500 0.044 0.000 2.584 82 R HA 0.331 4.669 4.340 -0.004 0.000 0.276 82 R C -1.841 174.483 176.300 0.040 0.000 1.046 82 R CA -0.588 55.535 56.100 0.037 0.000 0.906 82 R CB 1.574 31.893 30.300 0.032 0.000 1.215 82 R HN 0.807 nan 8.270 nan 0.000 0.449 83 D N 2.000 122.422 120.400 0.037 0.000 2.383 83 D HA 0.013 4.651 4.640 -0.004 0.000 0.252 83 D C 0.025 176.346 176.300 0.035 0.000 1.166 83 D CA 0.125 54.147 54.000 0.037 0.000 0.879 83 D CB 1.233 42.053 40.800 0.033 0.000 1.164 83 D HN 0.586 nan 8.370 nan 0.000 0.462 84 D N 1.798 122.221 120.400 0.038 0.000 2.433 84 D HA 0.018 4.656 4.640 -0.004 0.000 0.211 84 D C 0.150 176.471 176.300 0.035 0.000 1.114 84 D CA -0.147 53.874 54.000 0.035 0.000 0.837 84 D CB -0.377 40.445 40.800 0.037 0.000 0.984 84 D HN 0.606 nan 8.370 nan 0.000 0.505 85 E N 0.044 120.266 120.200 0.036 0.000 2.883 85 E HA -0.379 3.969 4.350 -0.004 0.000 0.271 85 E C 0.168 176.792 176.600 0.039 0.000 1.049 85 E CA 0.820 57.241 56.400 0.036 0.000 0.817 85 E CB -1.543 28.176 29.700 0.031 0.000 1.407 85 E HN 0.490 nan 8.360 nan 0.000 0.434 86 Q N -1.078 118.748 119.800 0.043 0.000 2.439 86 Q HA -0.263 4.075 4.340 -0.004 0.000 0.247 86 Q C -0.876 175.149 176.000 0.041 0.000 0.899 86 Q CA 1.449 57.280 55.803 0.047 0.000 1.201 86 Q CB -0.590 28.180 28.738 0.054 0.000 1.608 86 Q HN 0.377 nan 8.270 nan 0.000 0.563 87 K N 0.467 120.888 120.400 0.036 0.000 2.312 87 K HA 0.181 4.499 4.320 -0.004 0.000 0.287 87 K C 1.327 177.945 176.600 0.030 0.000 1.062 87 K CA -0.146 56.160 56.287 0.031 0.000 0.934 87 K CB 0.478 32.994 32.500 0.027 0.000 1.027 87 K HN 0.204 nan 8.250 nan 0.000 0.478 88 I N 2.262 122.849 120.570 0.028 0.000 2.145 88 I HA -0.372 3.796 4.170 -0.004 0.000 0.244 88 I C 1.869 178.000 176.117 0.024 0.000 1.075 88 I CA 1.624 62.941 61.300 0.027 0.000 1.332 88 I CB -0.195 37.819 38.000 0.024 0.000 1.033 88 I HN 0.696 nan 8.210 nan 0.000 0.410 89 E N 0.048 120.261 120.200 0.021 0.000 2.153 89 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 89 E C 2.122 178.734 176.600 0.020 0.000 0.988 89 E CA 0.955 57.366 56.400 0.019 0.000 0.811 89 E CB -0.090 29.620 29.700 0.016 0.000 0.746 89 E HN 0.378 nan 8.360 nan 0.000 0.466 90 Q N 0.296 120.110 119.800 0.022 0.000 2.172 90 Q HA -0.069 4.268 4.340 -0.004 0.000 0.200 90 Q C 1.913 177.928 176.000 0.026 0.000 0.964 90 Q CA 1.440 57.257 55.803 0.023 0.000 0.855 90 Q CB -0.135 28.617 28.738 0.025 0.000 0.918 90 Q HN 0.106 nan 8.270 nan 0.000 0.444 91 T N -0.542 114.029 114.554 0.028 0.000 2.708 91 T HA -0.104 4.244 4.350 -0.004 0.000 0.266 91 T C 1.746 176.463 174.700 0.027 0.000 1.037 91 T CA 1.389 63.507 62.100 0.031 0.000 1.146 91 T CB -0.350 68.539 68.868 0.035 0.000 0.865 91 T HN 0.081 nan 8.240 nan 0.000 0.435 92 V N 1.556 121.485 119.914 0.024 0.000 2.255 92 V HA -0.207 3.911 4.120 -0.004 0.000 0.247 92 V C 2.674 178.780 176.094 0.019 0.000 1.051 92 V CA 1.713 64.025 62.300 0.021 0.000 1.018 92 V CB -0.539 31.295 31.823 0.018 0.000 0.641 92 V HN 0.390 nan 8.190 nan 0.000 0.445 93 R N -0.081 120.430 120.500 0.019 0.000 2.081 93 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 93 R C 2.262 178.573 176.300 0.018 0.000 1.131 93 R CA 1.672 57.782 56.100 0.017 0.000 0.960 93 R CB -0.515 29.794 30.300 0.016 0.000 0.856 93 R HN 0.515 nan 8.270 nan 0.000 0.436 94 N N 0.354 119.066 118.700 0.021 0.000 2.043 94 N HA -0.140 4.598 4.740 -0.004 0.000 0.193 94 N C 1.886 177.410 175.510 0.023 0.000 1.037 94 N CA 1.210 54.274 53.050 0.023 0.000 0.851 94 N CB -0.511 37.992 38.487 0.028 0.000 1.027 94 N HN -0.015 nan 8.380 nan 0.000 0.422 95 V N 1.186 121.115 119.914 0.024 0.000 2.343 95 V HA -0.194 3.924 4.120 -0.004 0.000 0.247 95 V C 2.504 178.610 176.094 0.019 0.000 1.051 95 V CA 1.640 63.955 62.300 0.024 0.000 1.036 95 V CB -0.472 31.367 31.823 0.027 0.000 0.654 95 V HN 0.316 nan 8.190 nan 0.000 0.451 96 R N 0.168 120.678 120.500 0.017 0.000 2.073 96 R HA -0.119 4.219 4.340 -0.004 0.000 0.234 96 R C 0.983 177.290 176.300 0.012 0.000 1.134 96 R CA 1.502 57.610 56.100 0.014 0.000 0.952 96 R CB -0.267 30.040 30.300 0.012 0.000 0.850 96 R HN 0.492 nan 8.270 nan 0.000 0.433 100 R N -0.087 120.415 120.500 0.004 0.000 2.128 100 R HA 0.186 4.524 4.340 -0.004 0.000 0.211 100 R C 1.578 177.878 176.300 -0.000 0.000 1.067 100 R CA 1.465 57.567 56.100 0.002 0.000 1.010 100 R CB 0.080 30.382 30.300 0.004 0.000 0.922 100 R HN 0.308 nan 8.270 nan 0.000 0.457 101 V N 0.912 120.826 119.914 0.000 0.000 2.685 101 V HA -0.060 4.058 4.120 -0.004 0.000 0.244 101 V C 0.980 177.071 176.094 -0.005 0.000 1.054 101 V CA 1.331 63.630 62.300 -0.001 0.000 1.076 101 V CB 0.010 31.834 31.823 0.001 0.000 0.725 101 V HN 0.178 nan 8.190 nan 0.000 0.467 102 D N 0.281 120.678 120.400 -0.005 0.000 2.339 102 D HA 0.030 4.668 4.640 -0.004 0.000 0.217 102 D C 0.155 176.444 176.300 -0.017 0.000 1.050 102 D CA 0.081 54.074 54.000 -0.011 0.000 0.856 102 D CB -0.174 40.620 40.800 -0.010 0.000 0.922 102 D HN 0.369 nan 8.370 nan 0.000 0.518 103 N N 1.887 120.579 118.700 -0.014 0.000 2.699 103 N HA -0.120 4.618 4.740 -0.004 0.000 0.256 103 N C -2.371 173.124 175.510 -0.024 0.000 0.993 103 N CA 0.567 53.607 53.050 -0.017 0.000 0.759 103 N CB -0.998 37.477 38.487 -0.020 0.000 0.906 103 N HN 0.346 nan 8.380 nan 0.000 0.541 104 P HA 0.128 nan 4.420 nan 0.000 0.276 104 P C 1.119 178.404 177.300 -0.025 0.000 1.244 104 P CA -0.369 62.714 63.100 -0.028 0.000 0.801 104 P CB 1.157 32.847 31.700 -0.018 0.000 1.006 105 V N -1.942 117.951 119.914 -0.036 0.000 3.590 105 V HA 0.594 4.712 4.120 -0.004 0.000 0.265 105 V C 0.565 176.644 176.094 -0.025 0.000 1.239 105 V CA 0.691 62.973 62.300 -0.031 0.000 1.117 105 V CB -0.694 31.103 31.823 -0.043 0.000 0.818 105 V HN 0.778 nan 8.190 nan 0.000 0.451 106 A N 0.083 122.893 122.820 -0.017 0.000 2.586 106 A HA 0.758 5.076 4.320 -0.004 0.000 0.291 106 A C -1.896 175.701 177.584 0.021 0.000 1.062 106 A CA -0.454 51.582 52.037 -0.002 0.000 0.666 106 A CB 1.575 20.566 19.000 -0.015 0.000 1.281 106 A HN 0.602 nan 8.150 nan 0.000 0.421 107 L N 0.456 121.703 121.223 0.040 0.000 2.346 107 L HA 0.868 5.206 4.340 -0.004 0.000 0.274 107 L C -1.353 175.565 176.870 0.080 0.000 1.007 107 L CA -0.451 54.423 54.840 0.057 0.000 0.818 107 L CB 1.354 43.444 42.059 0.053 0.000 1.284 107 L HN 0.670 nan 8.230 nan 0.000 0.424 108 L N 3.386 124.668 121.223 0.099 0.000 2.354 108 L HA 0.446 4.784 4.340 -0.004 0.000 0.269 108 L C 0.160 177.094 176.870 0.107 0.000 1.005 108 L CA -0.683 54.228 54.840 0.118 0.000 0.819 108 L CB 2.081 44.237 42.059 0.162 0.000 1.311 108 L HN 0.880 nan 8.230 nan 0.000 0.423 109 T N -0.572 114.046 114.554 0.106 0.000 3.290 109 T HA -0.141 4.207 4.350 -0.004 0.000 0.422 109 T C -0.119 174.634 174.700 0.089 0.000 0.771 109 T CA -0.214 61.946 62.100 0.100 0.000 2.100 109 T CB -2.114 66.818 68.868 0.106 0.000 1.676 109 T HN 0.207 nan 8.240 nan 0.000 0.613 110 V N 2.106 122.068 119.914 0.080 0.000 2.637 110 V HA 0.359 4.476 4.120 -0.004 0.000 0.296 110 V C 1.084 177.222 176.094 0.074 0.000 1.046 110 V CA -0.665 61.678 62.300 0.071 0.000 1.066 110 V CB 1.505 33.365 31.823 0.061 0.000 0.968 110 V HN 0.663 nan 8.190 nan 0.000 0.483 111 V N 3.611 123.570 119.914 0.074 0.000 2.481 111 V HA 0.861 4.979 4.120 -0.004 0.000 0.286 111 V C 0.521 176.663 176.094 0.079 0.000 1.042 111 V CA 0.412 62.761 62.300 0.081 0.000 0.928 111 V CB 0.933 32.805 31.823 0.081 0.000 0.986 111 V HN 1.330 nan 8.190 nan 0.000 0.462 112 G N 3.226 112.082 108.800 0.093 0.000 3.434 112 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.686 112 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.686 112 G C 0.193 175.146 174.900 0.088 0.000 1.099 112 G CA -0.213 44.943 45.100 0.093 0.000 0.931 112 G HN 0.732 nan 8.290 nan 0.000 0.520 113 T N 1.865 116.485 114.554 0.111 0.000 2.684 113 T HA -0.039 4.309 4.350 -0.004 0.000 0.267 113 T C 2.898 177.638 174.700 0.067 0.000 1.036 113 T CA 2.840 65.000 62.100 0.100 0.000 1.148 113 T CB -0.236 68.718 68.868 0.144 0.000 0.863 113 T HN 1.600 nan 8.240 nan 0.000 0.436 114 A N 2.127 124.984 122.820 0.061 0.000 1.933 114 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 114 A C 2.238 179.845 177.584 0.038 0.000 1.175 114 A CA 1.403 53.466 52.037 0.043 0.000 0.628 114 A CB -0.580 18.442 19.000 0.036 0.000 0.814 114 A HN 0.531 nan 8.150 nan 0.000 0.444 115 N N 0.123 118.849 118.700 0.044 0.000 2.106 115 N HA -0.123 4.615 4.740 -0.004 0.000 0.188 115 N C 1.723 177.255 175.510 0.036 0.000 1.029 115 N CA 1.747 54.821 53.050 0.040 0.000 0.848 115 N CB -0.270 38.245 38.487 0.047 0.000 1.007 115 N HN 0.303 nan 8.380 nan 0.000 0.423 116 V N 2.109 122.047 119.914 0.039 0.000 2.427 116 V HA -0.158 3.960 4.120 -0.004 0.000 0.248 116 V C 2.049 178.155 176.094 0.022 0.000 1.051 116 V CA 1.498 63.816 62.300 0.031 0.000 1.048 116 V CB -0.507 31.335 31.823 0.030 0.000 0.666 116 V HN 0.271 nan 8.190 nan 0.000 0.456 117 E N 0.439 120.652 120.200 0.023 0.000 2.204 117 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 117 E C 2.286 178.894 176.600 0.013 0.000 0.990 117 E CA 1.218 57.627 56.400 0.015 0.000 0.821 117 E CB -0.257 29.454 29.700 0.019 0.000 0.750 117 E HN 0.625 nan 8.360 nan 0.000 0.477 118 A N 1.240 124.071 122.820 0.018 0.000 1.897 118 A HA -0.037 4.281 4.320 -0.004 0.000 0.215 118 A C 1.449 179.041 177.584 0.014 0.000 1.181 118 A CA 0.466 52.513 52.037 0.015 0.000 0.620 118 A CB -0.403 18.608 19.000 0.019 0.000 0.821 118 A HN 0.051 nan 8.150 nan 0.000 0.443 122 E N 0.661 120.863 120.200 0.004 0.000 2.502 122 E HA 0.123 4.470 4.350 -0.004 0.000 0.194 122 E C 0.472 177.075 176.600 0.005 0.000 1.062 122 E CA 0.570 56.973 56.400 0.005 0.000 0.867 122 E CB 0.553 30.258 29.700 0.008 0.000 0.888 122 E HN 0.604 nan 8.360 nan 0.000 0.510 123 G N 1.140 109.942 108.800 0.003 0.000 2.198 123 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.260 123 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.260 123 G C 0.976 175.879 174.900 0.006 0.000 1.025 123 G CA 0.448 45.549 45.100 0.003 0.000 0.769 123 G HN 0.251 nan 8.290 nan 0.000 0.507 124 V N 0.147 120.066 119.914 0.009 0.000 2.358 124 V HA -0.159 3.958 4.120 -0.004 0.000 0.246 124 V C 2.917 179.019 176.094 0.013 0.000 1.047 124 V CA 2.296 64.603 62.300 0.012 0.000 1.035 124 V CB -0.476 31.356 31.823 0.014 0.000 0.658 124 V HN 0.517 nan 8.190 nan 0.000 0.452 125 L N 0.161 121.393 121.223 0.014 0.000 2.056 125 L HA -0.098 4.240 4.340 -0.004 0.000 0.207 125 L C 2.759 179.639 176.870 0.016 0.000 1.078 125 L CA 1.453 56.304 54.840 0.018 0.000 0.749 125 L CB -0.872 41.199 42.059 0.020 0.000 0.901 125 L HN 0.347 nan 8.230 nan 0.000 0.433 126 A N 0.027 122.852 122.820 0.009 0.000 1.902 126 A HA -0.261 4.057 4.320 -0.004 0.000 0.217 126 A C 2.288 179.877 177.584 0.009 0.000 1.181 126 A CA 1.880 53.921 52.037 0.007 0.000 0.623 126 A CB -0.511 18.490 19.000 0.001 0.000 0.818 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 E N -0.245 119.960 120.200 0.009 0.000 2.110 127 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 127 E C 1.793 178.399 176.600 0.010 0.000 0.988 127 E CA 1.034 57.439 56.400 0.008 0.000 0.804 127 E CB -0.196 29.508 29.700 0.008 0.000 0.745 127 E HN 0.530 nan 8.360 nan 0.000 0.458 128 A N 0.336 123.163 122.820 0.012 0.000 2.238 128 A HA 0.146 4.464 4.320 -0.004 0.000 0.210 128 A C 0.716 178.309 177.584 0.016 0.000 1.179 128 A CA 0.256 52.300 52.037 0.013 0.000 0.827 128 A CB -0.054 18.954 19.000 0.014 0.000 0.856 128 A HN 0.279 nan 8.150 nan 0.000 0.488 129 R N -2.177 118.334 120.500 0.019 0.000 3.516 129 R HA -0.183 4.155 4.340 -0.004 0.000 0.271 129 R C -0.775 175.544 176.300 0.031 0.000 1.098 129 R CA 0.607 56.722 56.100 0.025 0.000 0.732 129 R CB -2.057 28.257 30.300 0.022 0.000 1.152 129 R HN 0.405 nan 8.270 nan 0.000 0.455 130 L N 1.599 122.842 121.223 0.033 0.000 2.265 130 L HA 0.439 4.777 4.340 -0.004 0.000 0.289 130 L C -1.960 174.945 176.870 0.059 0.000 1.033 130 L CA -2.078 52.783 54.840 0.035 0.000 0.814 130 L CB 0.957 43.032 42.059 0.027 0.000 1.203 130 L HN -0.136 nan 8.230 nan 0.000 0.423 131 P HA 0.090 nan 4.420 nan 0.000 0.276 131 P C -1.119 176.244 177.300 0.105 0.000 1.230 131 P CA -0.486 62.694 63.100 0.134 0.000 0.776 131 P CB 1.357 33.080 31.700 0.039 0.000 0.888 132 L N 5.348 126.671 121.223 0.165 0.000 2.277 132 L HA 0.303 4.641 4.340 -0.004 0.000 0.284 132 L C -0.895 176.069 176.870 0.157 0.000 1.028 132 L CA -0.567 54.345 54.840 0.120 0.000 0.835 132 L CB 0.768 42.879 42.059 0.087 0.000 1.215 132 L HN 0.033 nan 8.230 nan 0.000 0.425 133 V N 5.170 125.145 119.914 0.102 0.000 2.407 133 V HA 0.587 4.705 4.120 -0.004 0.000 0.278 133 V C 1.107 177.285 176.094 0.140 0.000 1.037 133 V CA 0.083 62.444 62.300 0.102 0.000 0.900 133 V CB 0.811 32.658 31.823 0.040 0.000 0.983 133 V HN 1.014 nan 8.190 nan 0.000 0.459 134 G N 6.164 115.075 108.800 0.184 0.000 2.333 134 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.296 134 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.296 134 G C -1.622 173.353 174.900 0.125 0.000 1.059 134 G CA -0.347 44.857 45.100 0.174 0.000 1.050 134 G HN 0.614 nan 8.290 nan 0.000 0.508 135 P HA 0.279 nan 4.420 nan 0.000 0.265 135 P C 0.703 178.044 177.300 0.069 0.000 1.193 135 P CA 0.839 63.983 63.100 0.074 0.000 0.765 135 P CB 0.923 32.652 31.700 0.047 0.000 0.823 136 A N 2.382 125.248 122.820 0.076 0.000 2.324 136 A HA 0.187 4.505 4.320 -0.004 0.000 0.240 136 A C 0.846 178.477 177.584 0.079 0.000 1.347 136 A CA 0.444 52.532 52.037 0.086 0.000 1.036 136 A CB -1.039 18.021 19.000 0.099 0.000 0.917 136 A HN 0.601 nan 8.150 nan 0.000 0.519 137 T N -2.453 112.111 114.554 0.016 0.000 2.933 137 T HA 0.510 4.858 4.350 -0.004 0.000 0.305 137 T C 0.502 174.993 174.700 -0.349 0.000 1.092 137 T CA 0.269 62.329 62.100 -0.067 0.000 1.008 137 T CB 1.485 70.369 68.868 0.026 0.000 1.102 137 T HN 0.363 nan 8.240 nan 0.000 0.469 138 G N 2.045 110.208 108.800 -1.062 0.000 3.523 138 G HA2 0.535 4.493 3.960 -0.004 0.000 0.270 138 G HA3 0.535 4.493 3.960 -0.004 0.000 0.270 138 G C 0.657 175.041 174.900 -0.860 0.000 1.134 138 G CA 0.091 44.592 45.100 -0.998 0.000 0.825 138 G HN 1.121 nan 8.290 nan 0.000 0.534 139 A N 0.602 123.101 122.820 -0.536 0.000 2.520 139 A HA 0.400 4.718 4.320 -0.004 0.000 0.235 139 A C 1.968 179.516 177.584 -0.060 0.000 1.065 139 A CA 0.632 52.615 52.037 -0.089 0.000 0.764 139 A CB 0.381 19.401 19.000 0.033 0.000 1.002 139 A HN 0.863 nan 8.150 nan 0.000 0.502 140 S N 1.339 117.046 115.700 0.011 0.000 2.419 140 S HA -0.087 4.380 4.470 -0.004 0.000 0.233 140 S C 1.188 175.780 174.600 -0.013 0.000 1.016 140 S CA 0.906 59.106 58.200 0.000 0.000 0.974 140 S CB -0.997 62.212 63.200 0.016 0.000 0.786 140 S HN 1.432 nan 8.310 nan 0.000 0.492 144 T N -1.951 112.558 114.554 -0.075 0.000 3.132 144 T HA 0.351 4.699 4.350 -0.004 0.000 0.274 144 T C -0.293 174.358 174.700 -0.081 0.000 1.011 144 T CA -0.227 61.833 62.100 -0.068 0.000 0.899 144 T CB 0.482 69.323 68.868 -0.045 0.000 1.089 144 T HN 0.345 nan 8.240 nan 0.000 0.543 145 D N 1.728 122.058 120.400 -0.116 0.000 2.757 145 D HA 0.292 4.930 4.640 -0.004 0.000 0.249 145 D C -1.849 174.333 176.300 -0.197 0.000 1.168 145 D CA -2.029 51.899 54.000 -0.121 0.000 0.870 145 D CB 3.044 43.788 40.800 -0.094 0.000 1.411 145 D HN -0.123 nan 8.370 nan 0.000 0.525 146 P HA -0.088 nan 4.420 nan 0.000 0.220 146 P C 1.318 178.454 177.300 -0.274 0.000 1.144 146 P CA 0.634 63.608 63.100 -0.210 0.000 0.800 146 P CB 0.637 32.274 31.700 -0.106 0.000 0.772 147 L N -1.119 119.999 121.223 -0.174 0.000 2.607 147 L HA 0.148 4.486 4.340 -0.004 0.000 0.228 147 L C 0.534 177.364 176.870 -0.066 0.000 1.123 147 L CA -0.131 54.681 54.840 -0.047 0.000 0.890 147 L CB 0.447 42.523 42.059 0.028 0.000 1.103 147 L HN -0.264 nan 8.230 nan 0.000 0.468 148 V N 0.089 119.838 119.914 -0.276 0.000 2.398 148 V HA 0.259 4.377 4.120 -0.004 0.000 0.286 148 V C -0.606 175.217 176.094 -0.451 0.000 1.026 148 V CA -0.262 61.927 62.300 -0.186 0.000 0.868 148 V CB 1.348 33.100 31.823 -0.117 0.000 0.982 148 V HN -0.001 nan 8.190 nan 0.000 0.443 149 F N 6.621 126.449 119.950 -0.203 0.000 2.366 149 F HA 0.394 4.919 4.527 -0.004 0.000 0.357 149 F C -2.013 173.726 175.800 -0.100 0.000 1.107 149 F CA -2.646 55.128 58.000 -0.377 0.000 1.208 149 F CB 1.202 39.684 39.000 -0.862 0.000 1.464 149 F HN 0.319 nan 8.300 nan 0.000 0.501 150 P HA 0.174 nan 4.420 nan 0.000 0.271 150 P C 0.542 178.054 177.300 0.353 0.000 1.216 150 P CA 0.224 63.430 63.100 0.178 0.000 0.771 150 P CB 1.987 33.733 31.700 0.077 0.000 0.864 151 I N 2.207 122.962 120.570 0.309 0.000 2.962 151 I HA 0.024 4.191 4.170 -0.004 0.000 0.246 151 I C 1.383 177.628 176.117 0.213 0.000 1.091 151 I CA 0.271 61.758 61.300 0.313 0.000 1.469 151 I CB -0.287 37.912 38.000 0.331 0.000 1.324 151 I HN 0.325 nan 8.210 nan 0.000 0.461 152 K N 2.796 123.325 120.400 0.215 0.000 2.319 152 K HA 0.363 4.681 4.320 -0.004 0.000 0.265 152 K C -0.022 176.648 176.600 0.117 0.000 1.000 152 K CA -0.391 56.020 56.287 0.207 0.000 0.943 152 K CB 0.770 33.392 32.500 0.204 0.000 0.950 152 K HN 0.071 nan 8.250 nan 0.000 0.485 153 A N 2.198 125.085 122.820 0.113 0.000 2.555 153 A HA 0.081 4.399 4.320 -0.004 0.000 0.233 153 A C 0.475 178.086 177.584 0.045 0.000 1.060 153 A CA 0.178 52.255 52.037 0.065 0.000 0.759 153 A CB -0.182 18.848 19.000 0.051 0.000 0.995 153 A HN 0.882 nan 8.150 nan 0.000 0.506 154 S N 1.318 117.032 115.700 0.023 0.000 2.608 154 S HA 0.258 4.726 4.470 -0.004 0.000 0.261 154 S C 0.741 175.396 174.600 0.091 0.000 1.314 154 S CA -0.005 58.187 58.200 -0.012 0.000 0.992 154 S CB -0.008 63.189 63.200 -0.004 0.000 0.935 154 S HN 0.528 nan 8.310 nan 0.000 0.564 155 Y N 0.482 120.815 120.300 0.054 0.000 2.224 155 Y HA -0.055 4.493 4.550 -0.003 0.000 0.289 155 Y C 2.850 178.774 175.900 0.041 0.000 1.146 155 Y CA 1.487 59.626 58.100 0.065 0.000 1.182 155 Y CB -1.230 37.273 38.460 0.072 0.000 0.983 155 Y HN 0.740 nan 8.280 nan 0.000 0.524 156 Q N 0.475 120.383 119.800 0.179 0.000 2.124 156 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 156 Q C 2.016 178.049 176.000 0.056 0.000 0.977 156 Q CA 1.762 57.614 55.803 0.080 0.000 0.850 156 Q CB -0.237 28.529 28.738 0.046 0.000 0.901 156 Q HN 0.545 nan 8.270 nan 0.000 0.429 157 Q N -0.308 119.530 119.800 0.063 0.000 2.079 157 Q HA -0.171 4.167 4.340 -0.004 0.000 0.200 157 Q C 2.011 178.039 176.000 0.047 0.000 0.974 157 Q CA 1.481 57.308 55.803 0.040 0.000 0.840 157 Q CB -0.051 28.707 28.738 0.033 0.000 0.898 157 Q HN 0.534 nan 8.270 nan 0.000 0.430 158 E N 0.608 120.863 120.200 0.091 0.000 2.051 158 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 158 E C 2.028 178.685 176.600 0.095 0.000 0.991 158 E CA 0.978 57.439 56.400 0.103 0.000 0.799 158 E CB -0.106 29.701 29.700 0.179 0.000 0.748 158 E HN 0.349 nan 8.360 nan 0.000 0.449 159 I N 1.573 122.188 120.570 0.075 0.000 2.179 159 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 159 I C 1.974 178.059 176.117 -0.053 0.000 1.088 159 I CA 0.992 62.263 61.300 -0.049 0.000 1.357 159 I CB -0.289 37.606 38.000 -0.174 0.000 1.051 159 I HN 0.034 nan 8.210 nan 0.000 0.409 160 D N 1.078 121.466 120.400 -0.021 0.000 2.092 160 D HA -0.151 4.486 4.640 -0.004 0.000 0.193 160 D C 1.396 177.696 176.300 -0.001 0.000 0.994 160 D CA 1.111 55.106 54.000 -0.008 0.000 0.828 160 D CB -0.185 40.616 40.800 0.002 0.000 0.963 160 D HN 0.239 nan 8.370 nan 0.000 0.450 164 T N 2.167 116.680 114.554 -0.069 0.000 2.788 164 T HA -0.049 4.299 4.350 -0.004 0.000 0.268 164 T C 1.930 176.559 174.700 -0.118 0.000 1.044 164 T CA 1.920 63.952 62.100 -0.113 0.000 1.139 164 T CB -0.076 68.788 68.868 -0.006 0.000 0.867 164 T HN 0.423 nan 8.240 nan 0.000 0.454 165 A N 1.174 123.953 122.820 -0.068 0.000 1.902 165 A HA 0.027 4.345 4.320 -0.004 0.000 0.217 165 A C 2.285 179.830 177.584 -0.066 0.000 1.181 165 A CA 1.120 53.123 52.037 -0.056 0.000 0.623 165 A CB -0.770 18.208 19.000 -0.038 0.000 0.818 165 A HN 0.465 nan 8.150 nan 0.000 0.443 166 L N -0.644 120.539 121.223 -0.067 0.000 2.017 166 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 166 L C 2.554 179.371 176.870 -0.087 0.000 1.073 166 L CA 1.168 55.972 54.840 -0.060 0.000 0.745 166 L CB -0.594 41.440 42.059 -0.042 0.000 0.894 166 L HN 0.244 nan 8.230 nan 0.000 0.432 167 V N -0.538 119.287 119.914 -0.148 0.000 2.332 167 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 167 V C 2.534 178.531 176.094 -0.162 0.000 1.055 167 V CA 2.349 64.528 62.300 -0.202 0.000 1.038 167 V CB -0.789 30.771 31.823 -0.439 0.000 0.651 167 V HN 0.494 nan 8.190 nan 0.000 0.450 168 T N 1.199 115.663 114.554 -0.150 0.000 2.833 168 T HA -0.107 4.240 4.350 -0.004 0.000 0.269 168 T C 1.564 176.229 174.700 -0.057 0.000 1.054 168 T CA 1.874 63.919 62.100 -0.092 0.000 1.135 168 T CB -0.347 68.480 68.868 -0.069 0.000 0.869 168 T HN 0.729 nan 8.240 nan 0.000 0.466 169 I N -1.676 118.863 120.570 -0.053 0.000 3.812 169 I HA 0.500 4.668 4.170 -0.004 0.000 0.320 169 I C 1.444 177.544 176.117 -0.029 0.000 1.276 169 I CA 0.201 61.481 61.300 -0.033 0.000 1.164 169 I CB -0.364 37.620 38.000 -0.026 0.000 1.009 169 I HN 0.276 nan 8.210 nan 0.000 0.431 170 G N 1.107 109.884 108.800 -0.038 0.000 2.179 170 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.220 170 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.220 170 G C 0.153 175.038 174.900 -0.025 0.000 0.990 170 G CA -0.014 45.069 45.100 -0.028 0.000 0.646 170 G HN 0.256 nan 8.290 nan 0.000 0.517 171 V N 1.886 121.782 119.914 -0.031 0.000 2.585 171 V HA 0.467 4.585 4.120 -0.004 0.000 0.296 171 V C 1.616 177.694 176.094 -0.026 0.000 1.035 171 V CA 1.519 63.806 62.300 -0.021 0.000 1.084 171 V CB 1.265 33.076 31.823 -0.020 0.000 0.953 171 V HN 0.805 nan 8.190 nan 0.000 0.483 172 T N 1.509 116.057 114.554 -0.011 0.000 2.969 172 T HA 0.253 4.601 4.350 -0.004 0.000 0.258 172 T C 0.584 175.284 174.700 0.000 0.000 0.962 172 T CA -0.309 61.786 62.100 -0.008 0.000 0.903 172 T CB 0.249 69.115 68.868 -0.003 0.000 1.177 172 T HN 0.496 nan 8.240 nan 0.000 0.511 173 R N 1.229 121.734 120.500 0.008 0.000 2.310 173 R HA 0.657 4.995 4.340 -0.004 0.000 0.316 173 R C -1.183 175.131 176.300 0.023 0.000 1.004 173 R CA -0.390 55.720 56.100 0.017 0.000 0.900 173 R CB 1.184 31.499 30.300 0.026 0.000 1.152 173 R HN 0.370 nan 8.270 nan 0.000 0.513 174 I N 1.321 121.901 120.570 0.016 0.000 2.433 174 I HA 0.437 4.605 4.170 -0.004 0.000 0.292 174 I C 0.608 176.740 176.117 0.025 0.000 1.001 174 I CA -0.784 60.528 61.300 0.021 0.000 1.119 174 I CB 2.247 40.249 38.000 0.003 0.000 1.289 174 I HN 0.556 nan 8.210 nan 0.000 0.438 175 G N 4.594 113.417 108.800 0.038 0.000 2.441 175 G HA2 0.710 4.668 3.960 -0.004 0.000 0.334 175 G HA3 0.710 4.668 3.960 -0.004 0.000 0.334 175 G C -1.214 173.711 174.900 0.042 0.000 1.161 175 G CA -0.454 44.669 45.100 0.038 0.000 0.935 175 G HN 0.345 nan 8.290 nan 0.000 0.488 176 V N 1.118 121.061 119.914 0.049 0.000 2.686 176 V HA 0.404 4.522 4.120 -0.004 0.000 0.306 176 V C -0.790 175.352 176.094 0.080 0.000 1.065 176 V CA -0.740 61.611 62.300 0.085 0.000 0.894 176 V CB 1.642 33.520 31.823 0.092 0.000 1.004 176 V HN 0.742 nan 8.190 nan 0.000 0.424 177 L N 6.872 128.073 121.223 -0.038 0.000 2.275 177 L HA 0.736 5.074 4.340 -0.004 0.000 0.288 177 L C -0.897 176.035 176.870 0.103 0.000 1.046 177 L CA 0.073 54.835 54.840 -0.131 0.000 0.805 177 L CB 0.819 42.544 42.059 -0.558 0.000 1.193 177 L HN 0.703 nan 8.230 nan 0.000 0.426 178 Y N 1.918 122.211 120.300 -0.011 0.000 2.524 178 Y HA 0.575 5.123 4.550 -0.003 0.000 0.347 178 Y C -0.573 175.195 175.900 -0.219 0.000 1.005 178 Y CA -1.287 56.789 58.100 -0.039 0.000 1.025 178 Y CB 0.882 39.311 38.460 -0.052 0.000 1.275 178 Y HN 0.751 nan 8.280 nan 0.000 0.460 179 Q N 2.122 121.753 119.800 -0.282 0.000 2.332 179 Q HA 0.099 4.437 4.340 -0.004 0.000 0.263 179 Q C -0.245 175.523 176.000 -0.387 0.000 0.979 179 Q CA -0.222 55.095 55.803 -0.811 0.000 0.885 179 Q CB 0.822 29.289 28.738 -0.451 0.000 1.218 179 Q HN 0.901 nan 8.270 nan 0.000 0.405 180 E N 3.869 123.784 120.200 -0.474 0.000 2.467 180 E HA -0.022 4.326 4.350 -0.004 0.000 0.321 180 E C -1.077 175.471 176.600 -0.085 0.000 1.388 180 E CA -0.005 56.280 56.400 -0.192 0.000 1.508 180 E CB -0.060 29.517 29.700 -0.205 0.000 1.250 180 E HN 0.601 nan 8.360 nan 0.000 0.500 181 D N -0.816 119.566 120.400 -0.031 0.000 3.213 181 D HA 0.041 4.679 4.640 -0.004 0.000 0.357 181 D C 0.665 176.978 176.300 0.022 0.000 1.446 181 D CA 0.025 54.021 54.000 -0.006 0.000 0.893 181 D CB -0.206 40.583 40.800 -0.020 0.000 1.466 181 D HN 0.006 nan 8.370 nan 0.000 0.541 182 A N -0.254 122.583 122.820 0.027 0.000 1.948 182 A HA -0.119 4.198 4.320 -0.004 0.000 0.220 182 A C 2.239 179.861 177.584 0.063 0.000 1.177 182 A CA 2.555 54.618 52.037 0.042 0.000 0.636 182 A CB -0.922 18.106 19.000 0.047 0.000 0.815 182 A HN 0.528 nan 8.150 nan 0.000 0.449 183 L N 0.046 121.310 121.223 0.068 0.000 2.017 183 L HA -0.026 4.312 4.340 -0.004 0.000 0.208 183 L C 2.371 179.273 176.870 0.054 0.000 1.073 183 L CA 2.552 57.441 54.840 0.083 0.000 0.745 183 L CB -1.191 40.911 42.059 0.073 0.000 0.894 183 L HN 0.270 nan 8.230 nan 0.000 0.432 184 G N -0.781 108.057 108.800 0.063 0.000 2.422 184 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.218 184 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.218 184 G C 1.705 176.622 174.900 0.029 0.000 1.146 184 G CA 0.832 46.015 45.100 0.138 0.000 0.769 184 G HN 0.485 nan 8.290 nan 0.000 0.547 185 K N 0.281 120.687 120.400 0.011 0.000 2.057 185 K HA -0.107 4.211 4.320 -0.004 0.000 0.207 185 K C 2.320 178.897 176.600 -0.038 0.000 1.049 185 K CA 1.320 57.580 56.287 -0.045 0.000 0.931 185 K CB -0.099 32.393 32.500 -0.015 0.000 0.714 185 K HN 0.160 nan 8.250 nan 0.000 0.440 186 E N 0.408 120.617 120.200 0.015 0.000 2.077 186 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 186 E C 1.982 178.579 176.600 -0.005 0.000 0.989 186 E CA 1.264 57.690 56.400 0.043 0.000 0.800 186 E CB -0.245 29.545 29.700 0.150 0.000 0.746 186 E HN 0.454 nan 8.360 nan 0.000 0.452 187 A N 1.591 124.398 122.820 -0.022 0.000 1.858 187 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 187 A C 2.234 179.737 177.584 -0.135 0.000 1.190 187 A CA 1.141 53.151 52.037 -0.046 0.000 0.617 187 A CB -0.477 18.567 19.000 0.073 0.000 0.827 187 A HN 0.118 nan 8.150 nan 0.000 0.443 188 I N 0.163 120.637 120.570 -0.160 0.000 2.179 188 I HA -0.186 3.982 4.170 -0.004 0.000 0.242 188 I C 2.570 178.582 176.117 -0.175 0.000 1.088 188 I CA 2.114 63.279 61.300 -0.225 0.000 1.357 188 I CB -1.945 35.834 38.000 -0.368 0.000 1.051 188 I HN 0.264 nan 8.210 nan 0.000 0.409 189 T N 0.813 115.285 114.554 -0.137 0.000 2.720 189 T HA -0.124 4.224 4.350 -0.004 0.000 0.268 189 T C 1.922 176.563 174.700 -0.098 0.000 1.037 189 T CA 1.570 63.609 62.100 -0.101 0.000 1.144 189 T CB -0.749 68.078 68.868 -0.068 0.000 0.864 189 T HN 0.541 nan 8.240 nan 0.000 0.444 190 G N 0.896 109.635 108.800 -0.103 0.000 2.421 190 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.216 190 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.216 190 G C 1.712 176.513 174.900 -0.166 0.000 1.171 190 G CA 0.828 45.862 45.100 -0.110 0.000 0.775 190 G HN 0.434 nan 8.290 nan 0.000 0.543 191 V N 0.864 120.630 119.914 -0.247 0.000 2.407 191 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 191 V C 2.686 178.682 176.094 -0.165 0.000 1.055 191 V CA 2.167 64.299 62.300 -0.281 0.000 1.049 191 V CB -0.489 31.110 31.823 -0.373 0.000 0.662 191 V HN 0.480 nan 8.190 nan 0.000 0.455 192 E N -0.102 120.015 120.200 -0.137 0.000 2.077 192 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 192 E C 2.410 178.966 176.600 -0.074 0.000 0.989 192 E CA 1.248 57.590 56.400 -0.096 0.000 0.800 192 E CB -0.204 29.439 29.700 -0.094 0.000 0.746 192 E HN 0.476 nan 8.360 nan 0.000 0.452 193 R N 0.613 121.066 120.500 -0.077 0.000 2.073 193 R HA -0.125 4.213 4.340 -0.004 0.000 0.234 193 R C 2.211 178.479 176.300 -0.054 0.000 1.134 193 R CA 1.912 57.974 56.100 -0.062 0.000 0.952 193 R CB -0.211 30.054 30.300 -0.059 0.000 0.850 193 R HN 0.070 nan 8.270 nan 0.000 0.433 194 T N 1.549 116.073 114.554 -0.050 0.000 2.746 194 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 194 T C 1.805 176.546 174.700 0.069 0.000 1.039 194 T CA 1.313 63.411 62.100 -0.004 0.000 1.142 194 T CB -0.121 68.736 68.868 -0.019 0.000 0.866 194 T HN 0.176 nan 8.240 nan 0.000 0.444 195 L N 0.699 121.938 121.223 0.026 0.000 2.093 195 L HA -0.059 4.279 4.340 -0.004 0.000 0.208 195 L C 2.705 179.602 176.870 0.045 0.000 1.085 195 L CA 1.224 56.100 54.840 0.061 0.000 0.755 195 L CB -0.463 41.593 42.059 -0.006 0.000 0.904 195 L HN 0.226 nan 8.230 nan 0.000 0.435 196 K N 0.679 121.072 120.400 -0.012 0.000 2.147 196 K HA -0.180 4.138 4.320 -0.004 0.000 0.205 196 K C 2.014 178.573 176.600 -0.069 0.000 1.049 196 K CA 1.258 57.525 56.287 -0.034 0.000 0.936 196 K CB -0.052 32.421 32.500 -0.046 0.000 0.722 196 K HN 0.276 nan 8.250 nan 0.000 0.446 197 A N 0.168 122.912 122.820 -0.127 0.000 2.125 197 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 197 A C 0.624 177.937 177.584 -0.453 0.000 1.156 197 A CA 1.272 53.137 52.037 -0.287 0.000 0.671 197 A CB -0.487 18.291 19.000 -0.369 0.000 0.794 197 A HN 0.495 nan 8.150 nan 0.000 0.459 198 H N -2.002 117.049 119.070 -0.031 0.000 2.512 198 H HA 0.516 5.070 4.556 -0.003 0.000 0.276 198 H C 0.838 176.152 175.328 -0.024 0.000 1.126 198 H CA 0.211 56.243 56.048 -0.026 0.000 1.060 198 H CB 0.385 30.130 29.762 -0.027 0.000 1.646 198 H HN 0.533 nan 8.280 nan 0.000 0.571 199 A N 0.621 123.460 122.820 0.032 0.000 2.822 199 A HA -0.218 4.100 4.320 -0.004 0.000 0.287 199 A C -0.365 177.234 177.584 0.026 0.000 1.479 199 A CA 0.651 52.698 52.037 0.017 0.000 0.779 199 A CB -2.284 16.725 19.000 0.014 0.000 1.022 199 A HN 0.403 nan 8.150 nan 0.000 0.532 200 L N -2.449 118.794 121.223 0.033 0.000 2.283 200 L HA 0.944 5.281 4.340 -0.004 0.000 0.259 200 L C 0.385 177.257 176.870 0.003 0.000 1.027 200 L CA -0.352 54.501 54.840 0.020 0.000 0.828 200 L CB 2.221 44.296 42.059 0.028 0.000 1.380 200 L HN 0.813 nan 8.230 nan 0.000 0.425 201 A N 0.497 123.313 122.820 -0.006 0.000 2.587 201 A HA 0.689 5.006 4.320 -0.004 0.000 0.293 201 A C -0.958 176.614 177.584 -0.021 0.000 1.087 201 A CA -0.621 51.405 52.037 -0.019 0.000 0.692 201 A CB 1.103 20.092 19.000 -0.018 0.000 1.291 201 A HN 0.559 nan 8.150 nan 0.000 0.407 202 I N 1.384 121.935 120.570 -0.033 0.000 2.683 202 I HA 0.007 4.175 4.170 -0.004 0.000 0.286 202 I C 1.387 177.499 176.117 -0.009 0.000 1.175 202 I CA 0.202 61.485 61.300 -0.028 0.000 1.429 202 I CB 0.916 38.888 38.000 -0.046 0.000 1.371 202 I HN 0.816 nan 8.210 nan 0.000 0.569 203 T N 5.044 119.601 114.554 0.004 0.000 2.937 203 T HA 0.172 4.520 4.350 -0.004 0.000 0.260 203 T C 0.515 175.230 174.700 0.026 0.000 1.051 203 T CA 1.026 63.136 62.100 0.016 0.000 1.141 203 T CB 0.194 69.076 68.868 0.024 0.000 0.879 203 T HN 0.796 nan 8.240 nan 0.000 0.459 207 S N 0.471 115.874 115.700 -0.496 0.000 2.739 207 S HA 0.989 5.457 4.470 -0.004 0.000 0.306 207 S C -0.506 173.930 174.600 -0.273 0.000 1.115 207 S CA -0.160 57.547 58.200 -0.823 0.000 0.985 207 S CB 1.474 64.023 63.200 -1.086 0.000 1.133 207 S HN 2.032 nan 8.310 nan 0.000 0.541 208 Y N -3.070 117.044 120.300 -0.311 0.000 2.581 208 Y HA 0.779 5.327 4.550 -0.004 0.000 0.337 208 Y C -3.603 172.227 175.900 -0.117 0.000 1.108 208 Y CA -2.791 55.218 58.100 -0.152 0.000 1.033 208 Y CB 0.430 38.828 38.460 -0.102 0.000 1.318 208 Y HN 0.434 nan 8.280 nan 0.000 0.459 209 P HA 0.215 nan 4.420 nan 0.000 0.271 209 P C -0.714 176.591 177.300 0.009 0.000 1.216 209 P CA -0.298 62.776 63.100 -0.044 0.000 0.771 209 P CB 0.624 32.342 31.700 0.030 0.000 0.864 210 R N 2.729 123.185 120.500 -0.073 0.000 2.734 210 R HA 0.096 4.433 4.340 -0.004 0.000 0.266 210 R C 0.032 176.381 176.300 0.081 0.000 1.044 210 R CA -0.152 55.954 56.100 0.009 0.000 1.128 210 R CB -0.385 29.904 30.300 -0.019 0.000 1.010 210 R HN 0.357 nan 8.270 nan 0.000 0.461 211 N N -0.748 118.019 118.700 0.113 0.000 2.782 211 N HA -0.172 4.566 4.740 -0.004 0.000 0.251 211 N C -1.226 174.336 175.510 0.087 0.000 1.101 211 N CA 1.824 54.926 53.050 0.087 0.000 0.764 211 N CB -0.964 37.557 38.487 0.058 0.000 1.122 211 N HN 0.978 nan 8.380 nan 0.000 0.561 212 T N -5.484 109.146 114.554 0.128 0.000 2.812 212 T HA 0.819 5.166 4.350 -0.004 0.000 0.294 212 T C -0.013 174.729 174.700 0.070 0.000 1.159 212 T CA -0.159 61.997 62.100 0.095 0.000 1.008 212 T CB 1.844 70.772 68.868 0.101 0.000 1.289 212 T HN 0.229 nan 8.240 nan 0.000 0.514 213 A N 0.853 123.678 122.820 0.008 0.000 2.616 213 A HA 0.393 4.711 4.320 -0.004 0.000 0.294 213 A C 0.209 177.762 177.584 -0.051 0.000 1.091 213 A CA -0.632 51.355 52.037 -0.083 0.000 0.971 213 A CB -0.420 18.538 19.000 -0.069 0.000 1.222 213 A HN 0.658 nan 8.150 nan 0.000 0.521 214 N N 1.566 120.278 118.700 0.019 0.000 2.739 214 N HA 0.143 4.881 4.740 -0.004 0.000 0.266 214 N C 0.976 176.522 175.510 0.060 0.000 1.168 214 N CA 0.405 53.478 53.050 0.039 0.000 1.055 214 N CB 1.139 39.661 38.487 0.058 0.000 1.393 214 N HN 0.432 nan 8.380 nan 0.000 0.514 215 V N -1.411 118.518 119.914 0.026 0.000 3.621 215 V HA 0.321 4.439 4.120 -0.004 0.000 0.285 215 V C 1.829 177.984 176.094 0.103 0.000 1.346 215 V CA 0.397 62.743 62.300 0.077 0.000 1.104 215 V CB -0.030 31.835 31.823 0.070 0.000 0.913 215 V HN 0.338 nan 8.190 nan 0.000 0.432 216 G N 1.909 110.744 108.800 0.057 0.000 2.553 216 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.218 216 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.218 216 G C -0.072 174.865 174.900 0.063 0.000 1.195 216 G CA 1.710 46.837 45.100 0.044 0.000 0.779 216 G HN 0.593 nan 8.290 nan 0.000 0.577 217 P HA -0.025 nan 4.420 nan 0.000 0.216 217 P C 2.144 179.502 177.300 0.096 0.000 1.150 217 P CA 1.937 65.076 63.100 0.065 0.000 0.837 217 P CB -0.148 31.582 31.700 0.049 0.000 0.786 218 A N -0.751 122.147 122.820 0.130 0.000 1.930 218 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 218 A C 2.293 180.066 177.584 0.315 0.000 1.175 218 A CA 1.586 53.736 52.037 0.188 0.000 0.627 218 A CB -1.632 17.482 19.000 0.189 0.000 0.815 218 A HN 0.020 nan 8.150 nan 0.000 0.443 219 V N 0.779 120.859 119.914 0.277 0.000 2.343 219 V HA -0.243 3.875 4.120 -0.004 0.000 0.247 219 V C 2.157 178.335 176.094 0.139 0.000 1.051 219 V CA 2.232 64.622 62.300 0.150 0.000 1.036 219 V CB -0.814 30.976 31.823 -0.054 0.000 0.654 219 V HN 0.506 nan 8.190 nan 0.000 0.451 220 D N 0.028 120.489 120.400 0.101 0.000 2.104 220 D HA -0.208 4.430 4.640 -0.004 0.000 0.194 220 D C 2.143 178.505 176.300 0.104 0.000 0.994 220 D CA 1.605 55.653 54.000 0.079 0.000 0.830 220 D CB -0.198 40.636 40.800 0.056 0.000 0.959 220 D HN 0.417 nan 8.370 nan 0.000 0.452 221 K N 0.453 120.924 120.400 0.119 0.000 2.026 221 K HA -0.055 4.263 4.320 -0.004 0.000 0.208 221 K C 2.274 178.961 176.600 0.145 0.000 1.048 221 K CA 0.679 57.035 56.287 0.116 0.000 0.929 221 K CB -0.088 32.475 32.500 0.105 0.000 0.713 221 K HN 0.080 nan 8.250 nan 0.000 0.439 222 L N 0.853 122.199 121.223 0.205 0.000 2.217 222 L HA -0.095 4.243 4.340 -0.004 0.000 0.211 222 L C 2.236 179.285 176.870 0.298 0.000 1.107 222 L CA 0.411 55.389 54.840 0.230 0.000 0.783 222 L CB -0.180 42.046 42.059 0.278 0.000 0.919 222 L HN 0.228 nan 8.230 nan 0.000 0.442 223 L N -0.258 121.146 121.223 0.303 0.000 2.093 223 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 223 L C 2.744 179.703 176.870 0.149 0.000 1.085 223 L CA 1.123 56.117 54.840 0.257 0.000 0.755 223 L CB -0.458 41.668 42.059 0.112 0.000 0.904 223 L HN 0.243 nan 8.230 nan 0.000 0.435 224 A N -0.168 122.723 122.820 0.119 0.000 2.067 224 A HA 0.193 4.511 4.320 -0.004 0.000 0.217 224 A C 1.331 178.967 177.584 0.085 0.000 1.156 224 A CA 0.703 52.790 52.037 0.082 0.000 0.683 224 A CB -0.443 18.597 19.000 0.067 0.000 0.808 224 A HN 0.300 nan 8.150 nan 0.000 0.455 225 A N 0.334 123.220 122.820 0.109 0.000 2.425 225 A HA 0.397 4.715 4.320 -0.004 0.000 0.249 225 A C -0.156 177.486 177.584 0.096 0.000 1.084 225 A CA -0.050 52.044 52.037 0.095 0.000 0.781 225 A CB 0.038 19.097 19.000 0.099 0.000 1.019 225 A HN 0.218 nan 8.150 nan 0.000 0.490 226 D N 1.915 122.359 120.400 0.072 0.000 2.713 226 D HA 0.314 4.952 4.640 -0.004 0.000 0.229 226 D C -0.021 176.320 176.300 0.067 0.000 1.136 226 D CA 0.032 54.072 54.000 0.065 0.000 1.010 226 D CB -0.405 40.422 40.800 0.046 0.000 1.084 226 D HN 0.384 nan 8.370 nan 0.000 0.495 227 V N -0.204 119.764 119.914 0.090 0.000 2.630 227 V HA 0.410 4.528 4.120 -0.004 0.000 0.305 227 V C 0.905 177.052 176.094 0.089 0.000 1.046 227 V CA -0.584 61.766 62.300 0.082 0.000 0.934 227 V CB 1.915 33.788 31.823 0.084 0.000 1.003 227 V HN 0.151 nan 8.190 nan 0.000 0.451 228 Q N 2.279 122.119 119.800 0.066 0.000 2.376 228 Q HA 0.566 4.904 4.340 -0.004 0.000 0.206 228 Q C 0.619 176.661 176.000 0.069 0.000 0.921 228 Q CA 0.984 56.825 55.803 0.063 0.000 0.911 228 Q CB 0.995 29.756 28.738 0.039 0.000 1.032 228 Q HN 1.055 nan 8.270 nan 0.000 0.510 229 A N 0.582 123.440 122.820 0.063 0.000 2.574 229 A HA 0.683 5.001 4.320 -0.004 0.000 0.297 229 A C -1.555 176.061 177.584 0.054 0.000 1.062 229 A CA -0.611 51.462 52.037 0.060 0.000 0.686 229 A CB 1.359 20.386 19.000 0.045 0.000 1.285 229 A HN 0.158 nan 8.150 nan 0.000 0.403 230 I N 1.457 122.051 120.570 0.040 0.000 2.447 230 I HA 0.357 4.525 4.170 -0.004 0.000 0.287 230 I C -1.189 174.945 176.117 0.029 0.000 1.023 230 I CA -0.330 60.974 61.300 0.007 0.000 1.083 230 I CB 1.833 39.776 38.000 -0.095 0.000 1.245 230 I HN 0.691 nan 8.210 nan 0.000 0.434 231 F N 7.342 127.240 119.950 -0.087 0.000 2.408 231 F HA 0.523 5.048 4.527 -0.004 0.000 0.344 231 F C -0.653 175.082 175.800 -0.107 0.000 1.112 231 F CA -0.487 57.463 58.000 -0.083 0.000 1.096 231 F CB 0.868 39.823 39.000 -0.075 0.000 1.129 231 F HN 0.215 nan 8.300 nan 0.000 0.486 232 L N 6.677 127.548 121.223 -0.587 0.000 2.272 232 L HA 0.366 4.704 4.340 -0.004 0.000 0.284 232 L C 0.680 177.343 176.870 -0.345 0.000 1.045 232 L CA -0.600 54.015 54.840 -0.375 0.000 0.842 232 L CB 0.832 42.724 42.059 -0.279 0.000 1.224 232 L HN 0.893 nan 8.230 nan 0.000 0.430 233 G N 2.590 111.382 108.800 -0.013 0.000 3.714 233 G HA2 0.597 4.555 3.960 -0.004 0.000 0.276 233 G HA3 0.597 4.555 3.960 -0.004 0.000 0.276 233 G C 0.056 174.997 174.900 0.068 0.000 1.058 233 G CA 0.141 45.285 45.100 0.074 0.000 1.700 233 G HN 0.675 nan 8.290 nan 0.000 0.605 234 A N 0.948 123.782 122.820 0.023 0.000 2.552 234 A HA 0.942 5.260 4.320 -0.004 0.000 0.288 234 A C 0.288 177.912 177.584 0.066 0.000 1.193 234 A CA -0.337 51.791 52.037 0.153 0.000 0.713 234 A CB 0.912 19.996 19.000 0.140 0.000 1.305 234 A HN 0.727 nan 8.150 nan 0.000 0.424 235 T N -2.129 112.495 114.554 0.116 0.000 2.862 235 T HA 0.590 4.938 4.350 -0.004 0.000 0.276 235 T C 1.436 176.125 174.700 -0.019 0.000 0.974 235 T CA 0.199 62.334 62.100 0.058 0.000 0.966 235 T CB 1.072 70.001 68.868 0.100 0.000 1.072 235 T HN 1.724 nan 8.240 nan 0.000 0.538 236 A N 0.226 123.037 122.820 -0.014 0.000 1.869 236 A HA -0.194 4.124 4.320 -0.004 0.000 0.218 236 A C 2.288 179.830 177.584 -0.069 0.000 1.203 236 A CA 2.333 54.345 52.037 -0.043 0.000 0.638 236 A CB -1.400 17.591 19.000 -0.016 0.000 0.831 236 A HN 1.049 nan 8.150 nan 0.000 0.450 237 E N -0.547 119.619 120.200 -0.057 0.000 2.031 237 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 237 E C -0.524 175.999 176.600 -0.128 0.000 0.994 237 E CA 1.384 57.741 56.400 -0.072 0.000 0.800 237 E CB -0.539 29.134 29.700 -0.045 0.000 0.752 237 E HN 0.502 nan 8.360 nan 0.000 0.447 238 P HA -0.141 nan 4.420 nan 0.000 0.217 238 P C 1.072 178.208 177.300 -0.273 0.000 1.150 238 P CA 1.776 64.636 63.100 -0.400 0.000 0.832 238 P CB -0.026 31.064 31.700 -1.016 0.000 0.787 239 A N 0.859 123.551 122.820 -0.214 0.000 1.877 239 A HA -0.082 4.236 4.320 -0.004 0.000 0.216 239 A C 2.542 180.092 177.584 -0.057 0.000 1.186 239 A CA 2.339 54.300 52.037 -0.127 0.000 0.620 239 A CB -1.581 17.336 19.000 -0.139 0.000 0.822 239 A HN 0.230 nan 8.150 nan 0.000 0.443 240 A N -1.254 121.514 122.820 -0.088 0.000 1.877 240 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 240 A C 2.144 179.703 177.584 -0.042 0.000 1.186 240 A CA 1.687 53.680 52.037 -0.074 0.000 0.620 240 A CB -0.496 18.458 19.000 -0.077 0.000 0.822 240 A HN 0.499 nan 8.150 nan 0.000 0.443 241 Q N -1.513 118.260 119.800 -0.044 0.000 2.084 241 Q HA -0.147 4.190 4.340 -0.004 0.000 0.202 241 Q C 1.921 177.914 176.000 -0.013 0.000 0.978 241 Q CA 1.494 57.275 55.803 -0.037 0.000 0.844 241 Q CB -0.540 28.168 28.738 -0.050 0.000 0.898 241 Q HN 0.757 nan 8.270 nan 0.000 0.426 242 F N 0.912 120.797 119.950 -0.107 0.000 2.102 242 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 242 F C 2.167 177.966 175.800 -0.001 0.000 1.105 242 F CA 1.063 59.023 58.000 -0.067 0.000 1.239 242 F CB -0.206 38.724 39.000 -0.116 0.000 0.991 242 F HN -0.189 nan 8.300 nan 0.000 0.474 243 V N 1.308 121.293 119.914 0.118 0.000 2.287 243 V HA -0.326 3.792 4.120 -0.004 0.000 0.248 243 V C 2.608 178.691 176.094 -0.019 0.000 1.053 243 V CA 2.369 64.712 62.300 0.071 0.000 1.027 243 V CB -0.869 30.987 31.823 0.055 0.000 0.646 243 V HN 0.361 nan 8.190 nan 0.000 0.447 244 R N -0.218 120.255 120.500 -0.045 0.000 2.083 244 R HA -0.227 4.111 4.340 -0.004 0.000 0.237 244 R C 2.397 178.645 176.300 -0.085 0.000 1.137 244 R CA 2.130 58.196 56.100 -0.056 0.000 0.951 244 R CB -0.241 30.028 30.300 -0.052 0.000 0.851 244 R HN 0.603 nan 8.270 nan 0.000 0.434 245 Q N -0.998 118.731 119.800 -0.119 0.000 2.079 245 Q HA -0.213 4.124 4.340 -0.004 0.000 0.200 245 Q C 1.916 177.808 176.000 -0.180 0.000 0.974 245 Q CA 1.743 57.462 55.803 -0.140 0.000 0.840 245 Q CB -0.281 28.372 28.738 -0.141 0.000 0.898 245 Q HN 0.411 nan 8.270 nan 0.000 0.430 246 Y N 1.388 121.429 120.300 -0.432 0.000 2.128 246 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 246 Y C 2.180 177.951 175.900 -0.214 0.000 1.154 246 Y CA 1.549 59.388 58.100 -0.436 0.000 1.149 246 Y CB 0.089 38.117 38.460 -0.721 0.000 0.976 246 Y HN -0.087 nan 8.280 nan 0.000 0.505 247 R N 0.138 120.528 120.500 -0.183 0.000 2.075 247 R HA -0.065 4.273 4.340 -0.004 0.000 0.232 247 R C 2.449 178.640 176.300 -0.181 0.000 1.126 247 R CA 1.105 57.090 56.100 -0.191 0.000 0.963 247 R CB -1.162 29.109 30.300 -0.048 0.000 0.858 247 R HN 0.478 nan 8.270 nan 0.000 0.435 248 A N 1.117 123.853 122.820 -0.141 0.000 1.972 248 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 248 A C 1.827 179.334 177.584 -0.129 0.000 1.169 248 A CA 1.145 53.114 52.037 -0.113 0.000 0.635 248 A CB -0.248 18.699 19.000 -0.089 0.000 0.810 248 A HN 0.228 nan 8.150 nan 0.000 0.446 249 R N -1.470 118.926 120.500 -0.174 0.000 2.356 249 R HA 0.278 4.616 4.340 -0.004 0.000 0.234 249 R C 1.052 177.233 176.300 -0.199 0.000 0.929 249 R CA 0.496 56.498 56.100 -0.163 0.000 1.084 249 R CB 0.037 30.248 30.300 -0.148 0.000 1.105 249 R HN 0.643 nan 8.270 nan 0.000 0.515 250 G N -0.001 108.658 108.800 -0.235 0.000 2.176 250 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.232 250 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.232 250 G C 0.400 175.096 174.900 -0.340 0.000 0.986 250 G CA -0.393 44.571 45.100 -0.226 0.000 0.643 250 G HN 0.493 nan 8.290 nan 0.000 0.522 251 G N -0.163 108.232 108.800 -0.676 0.000 2.365 251 G HA2 0.472 4.430 3.960 -0.004 0.000 0.249 251 G HA3 0.472 4.430 3.960 -0.004 0.000 0.249 251 G C 0.555 175.157 174.900 -0.498 0.000 1.288 251 G CA 0.123 44.532 45.100 -1.151 0.000 0.887 251 G HN 0.182 nan 8.290 nan 0.000 0.524 252 E N 1.069 121.197 120.200 -0.121 0.000 2.526 252 E HA 0.176 4.524 4.350 -0.004 0.000 0.208 252 E C 1.489 178.188 176.600 0.165 0.000 0.997 252 E CA -0.135 56.287 56.400 0.035 0.000 0.961 252 E CB 0.816 30.521 29.700 0.009 0.000 1.030 252 E HN 0.589 nan 8.360 nan 0.000 0.483 253 A N 1.583 124.599 122.820 0.326 0.000 2.520 253 A HA 0.067 4.385 4.320 -0.004 0.000 0.235 253 A C 0.548 178.252 177.584 0.200 0.000 1.065 253 A CA -0.070 52.118 52.037 0.252 0.000 0.764 253 A CB 0.156 19.308 19.000 0.254 0.000 1.002 253 A HN 0.039 nan 8.150 nan 0.000 0.502 254 Q N 0.741 120.613 119.800 0.120 0.000 2.337 254 Q HA 0.452 4.790 4.340 -0.004 0.000 0.270 254 Q C -1.123 174.928 176.000 0.085 0.000 1.002 254 Q CA 0.725 56.581 55.803 0.087 0.000 0.888 254 Q CB 0.209 28.974 28.738 0.046 0.000 1.222 254 Q HN 0.536 nan 8.270 nan 0.000 0.400 255 L N 5.777 127.059 121.223 0.098 0.000 2.325 255 L HA 0.676 5.014 4.340 -0.004 0.000 0.278 255 L C -0.495 176.339 176.870 -0.060 0.000 1.023 255 L CA -1.002 53.904 54.840 0.110 0.000 0.811 255 L CB 1.001 43.222 42.059 0.271 0.000 1.249 255 L HN 0.764 nan 8.230 nan 0.000 0.431 256 L N 0.054 121.178 121.223 -0.165 0.000 2.568 256 L HA 1.098 5.436 4.340 -0.004 0.000 0.257 256 L C -0.640 175.916 176.870 -0.523 0.000 1.024 256 L CA -0.564 53.964 54.840 -0.520 0.000 0.854 256 L CB 2.197 44.084 42.059 -0.287 0.000 1.460 256 L HN 0.610 nan 8.230 nan 0.000 0.409 257 G N 0.446 108.863 108.800 -0.638 0.000 2.559 257 G HA2 0.512 4.470 3.960 -0.004 0.000 0.291 257 G HA3 0.512 4.470 3.960 -0.004 0.000 0.291 257 G C -1.475 173.144 174.900 -0.468 0.000 1.424 257 G CA -1.110 43.549 45.100 -0.736 0.000 0.786 257 G HN 0.686 nan 8.290 nan 0.000 0.485 258 L N 0.653 121.630 121.223 -0.409 0.000 2.472 258 L HA 0.214 4.552 4.340 -0.004 0.000 0.260 258 L C 2.168 179.011 176.870 -0.045 0.000 1.209 258 L CA 0.106 54.858 54.840 -0.147 0.000 0.817 258 L CB 1.248 43.145 42.059 -0.271 0.000 1.106 258 L HN 0.760 nan 8.230 nan 0.000 0.479 259 S N -1.782 113.956 115.700 0.063 0.000 2.595 259 S HA -0.105 4.363 4.470 -0.004 0.000 0.235 259 S C 1.490 176.142 174.600 0.085 0.000 0.974 259 S CA 0.559 58.790 58.200 0.053 0.000 0.942 259 S CB -0.459 62.803 63.200 0.102 0.000 0.766 259 S HN 0.768 nan 8.310 nan 0.000 0.536 260 S N 0.943 116.705 115.700 0.104 0.000 2.522 260 S HA 0.250 4.718 4.470 -0.004 0.000 0.227 260 S C 0.496 175.118 174.600 0.036 0.000 0.986 260 S CA -0.195 58.069 58.200 0.106 0.000 0.929 260 S CB -0.681 62.578 63.200 0.099 0.000 0.769 260 S HN 0.618 nan 8.310 nan 0.000 0.529 261 I N 2.825 123.391 120.570 -0.007 0.000 2.371 261 I HA 0.250 4.418 4.170 -0.004 0.000 0.282 261 I C -0.403 175.681 176.117 -0.055 0.000 1.031 261 I CA -0.601 60.673 61.300 -0.042 0.000 1.180 261 I CB 0.971 38.928 38.000 -0.072 0.000 1.336 261 I HN 0.023 nan 8.210 nan 0.000 0.467 262 D N 9.624 130.006 120.400 -0.029 0.000 2.382 262 D HA 0.057 4.695 4.640 -0.004 0.000 0.259 262 D C -1.293 174.992 176.300 -0.024 0.000 1.224 262 D CA -1.658 52.343 54.000 0.001 0.000 0.894 262 D CB 1.572 42.417 40.800 0.075 0.000 1.127 262 D HN 0.284 nan 8.370 nan 0.000 0.487 263 P HA -0.102 nan 4.420 nan 0.000 0.220 263 P C 1.259 178.571 177.300 0.020 0.000 1.148 263 P CA 0.742 63.829 63.100 -0.021 0.000 0.803 263 P CB 0.254 32.002 31.700 0.081 0.000 0.782 264 G N 0.632 109.491 108.800 0.100 0.000 2.404 264 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.215 264 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.215 264 G C 1.669 176.576 174.900 0.011 0.000 1.174 264 G CA 0.415 45.552 45.100 0.062 0.000 0.780 264 G HN 0.236 nan 8.290 nan 0.000 0.537 265 I N 0.082 120.656 120.570 0.007 0.000 2.252 265 I HA -0.080 4.088 4.170 -0.004 0.000 0.245 265 I C 2.564 178.650 176.117 -0.052 0.000 1.102 265 I CA 0.374 61.664 61.300 -0.016 0.000 1.385 265 I CB -0.238 37.757 38.000 -0.009 0.000 1.064 265 I HN 0.141 nan 8.210 nan 0.000 0.414 266 L N 1.473 122.641 121.223 -0.092 0.000 1.989 266 L HA -0.277 4.061 4.340 -0.004 0.000 0.211 266 L C 2.755 179.552 176.870 -0.122 0.000 1.071 266 L CA 2.141 56.889 54.840 -0.154 0.000 0.749 266 L CB -0.863 41.011 42.059 -0.308 0.000 0.890 266 L HN 0.410 nan 8.230 nan 0.000 0.431 267 Q N -1.061 118.682 119.800 -0.094 0.000 2.167 267 Q HA -0.259 4.079 4.340 -0.004 0.000 0.202 267 Q C 2.081 178.057 176.000 -0.041 0.000 0.970 267 Q CA 1.587 57.354 55.803 -0.060 0.000 0.855 267 Q CB -0.432 28.287 28.738 -0.031 0.000 0.911 267 Q HN 0.390 nan 8.270 nan 0.000 0.438 268 K N 1.372 121.751 120.400 -0.036 0.000 2.025 268 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 268 K C 1.854 178.436 176.600 -0.030 0.000 1.049 268 K CA 1.698 57.969 56.287 -0.027 0.000 0.933 268 K CB -0.416 32.072 32.500 -0.020 0.000 0.714 268 K HN 0.158 nan 8.250 nan 0.000 0.438 269 V N 0.638 120.530 119.914 -0.038 0.000 2.407 269 V HA -0.019 4.099 4.120 -0.004 0.000 0.245 269 V C 2.320 178.388 176.094 -0.042 0.000 1.041 269 V CA 1.765 64.042 62.300 -0.038 0.000 1.040 269 V CB -0.575 31.222 31.823 -0.042 0.000 0.671 269 V HN 0.469 nan 8.190 nan 0.000 0.455 270 A N -0.762 122.026 122.820 -0.053 0.000 2.072 270 A HA 0.477 4.794 4.320 -0.004 0.000 0.216 270 A C 1.351 178.910 177.584 -0.041 0.000 1.156 270 A CA 1.026 53.032 52.037 -0.051 0.000 0.701 270 A CB -0.391 18.570 19.000 -0.064 0.000 0.816 270 A HN 1.300 nan 8.150 nan 0.000 0.458 271 G N -1.685 107.092 108.800 -0.038 0.000 2.895 271 G HA2 0.013 3.971 3.960 -0.004 0.000 0.686 271 G HA3 0.013 3.971 3.960 -0.004 0.000 0.686 271 G C 0.102 174.988 174.900 -0.023 0.000 1.108 271 G CA -0.145 44.938 45.100 -0.028 0.000 0.761 271 G HN 0.859 nan 8.290 nan 0.000 0.611 272 L N 1.198 122.411 121.223 -0.016 0.000 2.127 272 L HA 0.016 4.354 4.340 -0.004 0.000 0.211 272 L C 2.361 179.231 176.870 -0.001 0.000 1.089 272 L CA 2.900 57.736 54.840 -0.006 0.000 0.757 272 L CB -0.379 41.678 42.059 -0.002 0.000 0.899 272 L HN 0.680 nan 8.230 nan 0.000 0.434 273 D N -0.345 120.052 120.400 -0.006 0.000 2.182 273 D HA -0.156 4.481 4.640 -0.004 0.000 0.201 273 D C 2.062 178.363 176.300 0.001 0.000 0.986 273 D CA 1.519 55.516 54.000 -0.004 0.000 0.847 273 D CB -0.016 40.776 40.800 -0.012 0.000 0.942 273 D HN 0.522 nan 8.370 nan 0.000 0.467 274 A N -0.202 122.617 122.820 -0.002 0.000 2.095 274 A HA 0.079 4.397 4.320 -0.004 0.000 0.212 274 A C 2.226 179.828 177.584 0.031 0.000 1.162 274 A CA 0.250 52.293 52.037 0.010 0.000 0.753 274 A CB 0.242 19.239 19.000 -0.005 0.000 0.840 274 A HN 0.132 nan 8.150 nan 0.000 0.468 275 V N 1.138 121.059 119.914 0.013 0.000 2.992 275 V HA -0.016 4.102 4.120 -0.004 0.000 0.250 275 V C 1.128 177.264 176.094 0.070 0.000 1.090 275 V CA 0.559 62.868 62.300 0.016 0.000 1.101 275 V CB -0.723 31.069 31.823 -0.052 0.000 0.743 275 V HN 0.709 nan 8.190 nan 0.000 0.468 276 R N 1.253 121.785 120.500 0.053 0.000 2.537 276 R HA 0.335 4.673 4.340 -0.004 0.000 0.281 276 R C 1.065 177.415 176.300 0.084 0.000 0.988 276 R CA 0.906 57.044 56.100 0.063 0.000 1.077 276 R CB -0.219 30.105 30.300 0.040 0.000 0.932 276 R HN 0.346 nan 8.270 nan 0.000 0.409 277 G N 1.594 110.450 108.800 0.092 0.000 2.213 277 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.226 277 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.226 277 G C -0.188 174.771 174.900 0.099 0.000 0.992 277 G CA 0.142 45.290 45.100 0.080 0.000 0.632 277 G HN 0.797 nan 8.290 nan 0.000 0.511 278 Y N 3.020 123.324 120.300 0.007 0.000 2.810 278 Y HA 0.427 4.975 4.550 -0.004 0.000 0.332 278 Y C 0.575 176.464 175.900 -0.018 0.000 1.243 278 Y CA 0.773 58.868 58.100 -0.008 0.000 1.537 278 Y CB 0.516 38.966 38.460 -0.017 0.000 1.265 278 Y HN 0.173 nan 8.280 nan 0.000 0.572 279 S N 6.629 121.961 115.700 -0.613 0.000 2.565 279 S HA 0.757 5.225 4.470 -0.004 0.000 0.290 279 S C -0.831 173.323 174.600 -0.743 0.000 1.150 279 S CA -0.619 57.288 58.200 -0.489 0.000 1.058 279 S CB 0.864 63.897 63.200 -0.277 0.000 1.032 279 S HN 0.707 nan 8.310 nan 0.000 0.510 280 L N -0.551 120.444 121.223 -0.380 0.000 2.630 280 L HA 1.040 5.378 4.340 -0.004 0.000 0.258 280 L C -1.167 175.618 176.870 -0.142 0.000 1.072 280 L CA -1.407 53.262 54.840 -0.286 0.000 0.885 280 L CB 1.500 43.444 42.059 -0.192 0.000 1.502 280 L HN 0.569 nan 8.230 nan 0.000 0.406 281 A N 1.423 124.183 122.820 -0.101 0.000 2.304 281 A HA 0.778 5.096 4.320 -0.004 0.000 0.314 281 A C -0.748 176.801 177.584 -0.058 0.000 1.187 281 A CA -0.471 51.532 52.037 -0.058 0.000 0.810 281 A CB 0.788 19.779 19.000 -0.014 0.000 1.183 281 A HN 0.678 nan 8.150 nan 0.000 0.487 282 L N 3.646 124.851 121.223 -0.030 0.000 2.313 282 L HA 0.489 4.827 4.340 -0.004 0.000 0.282 282 L C 0.355 177.280 176.870 0.092 0.000 1.092 282 L CA -0.396 54.487 54.840 0.072 0.000 0.831 282 L CB 0.763 42.952 42.059 0.217 0.000 1.159 282 L HN 0.641 nan 8.230 nan 0.000 0.442 286 N N 2.593 121.241 118.700 -0.088 0.000 2.420 286 N HA 0.191 4.929 4.740 -0.004 0.000 0.262 286 N C -1.636 173.634 175.510 -0.400 0.000 1.144 286 N CA -1.839 51.090 53.050 -0.203 0.000 0.952 286 N CB 1.013 39.530 38.487 0.050 0.000 1.081 286 N HN 0.072 nan 8.380 nan 0.000 0.480 287 P HA -0.058 nan 4.420 nan 0.000 0.218 287 P C 1.036 178.133 177.300 -0.338 0.000 1.146 287 P CA 1.022 63.784 63.100 -0.563 0.000 0.813 287 P CB 0.111 31.390 31.700 -0.701 0.000 0.778 288 G N -0.323 108.322 108.800 -0.258 0.000 2.471 288 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.219 288 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.219 288 G C 0.660 175.501 174.900 -0.099 0.000 1.125 288 G CA 0.222 45.245 45.100 -0.129 0.000 0.775 288 G HN 0.289 nan 8.290 nan 0.000 0.548 289 K N 1.808 122.143 120.400 -0.108 0.000 2.180 289 K HA 0.184 4.502 4.320 -0.004 0.000 0.250 289 K C 1.457 177.996 176.600 -0.101 0.000 1.135 289 K CA 0.181 56.422 56.287 -0.078 0.000 1.037 289 K CB 0.959 33.426 32.500 -0.055 0.000 1.624 289 K HN 0.274 nan 8.250 nan 0.000 0.382 290 S N 0.288 115.933 115.700 -0.092 0.000 2.419 290 S HA -0.150 4.317 4.470 -0.004 0.000 0.235 290 S C 1.857 176.411 174.600 -0.076 0.000 1.019 290 S CA 1.365 59.508 58.200 -0.095 0.000 0.982 290 S CB -0.512 62.642 63.200 -0.077 0.000 0.789 290 S HN 0.424 nan 8.310 nan 0.000 0.490 291 V N -0.144 119.735 119.914 -0.057 0.000 3.306 291 V HA 0.135 4.253 4.120 -0.004 0.000 0.264 291 V C 0.885 176.952 176.094 -0.045 0.000 1.149 291 V CA 0.330 62.605 62.300 -0.042 0.000 1.143 291 V CB -1.391 30.415 31.823 -0.027 0.000 0.767 291 V HN 0.555 nan 8.190 nan 0.000 0.476 292 N N 2.000 120.662 118.700 -0.063 0.000 2.412 292 N HA 0.049 4.787 4.740 -0.004 0.000 0.258 292 N C -1.543 173.930 175.510 -0.061 0.000 1.236 292 N CA -0.744 52.265 53.050 -0.067 0.000 0.882 292 N CB 1.711 40.139 38.487 -0.099 0.000 1.066 292 N HN 0.110 nan 8.380 nan 0.000 0.465 293 P HA -0.161 nan 4.420 nan 0.000 0.216 293 P C 1.429 178.726 177.300 -0.004 0.000 1.153 293 P CA 0.909 64.003 63.100 -0.011 0.000 0.858 293 P CB 0.302 32.004 31.700 0.002 0.000 0.789 294 V N -0.477 119.417 119.914 -0.033 0.000 2.358 294 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 294 V C 2.297 178.337 176.094 -0.091 0.000 1.047 294 V CA 1.469 63.758 62.300 -0.018 0.000 1.035 294 V CB -1.050 30.720 31.823 -0.088 0.000 0.658 294 V HN 0.037 nan 8.190 nan 0.000 0.452 295 I N -0.031 120.447 120.570 -0.154 0.000 2.315 295 I HA -0.155 4.013 4.170 -0.004 0.000 0.248 295 I C 2.607 178.639 176.117 -0.141 0.000 1.117 295 I CA 1.500 62.671 61.300 -0.214 0.000 1.404 295 I CB -1.265 36.595 38.000 -0.232 0.000 1.071 295 I HN 0.310 nan 8.210 nan 0.000 0.419 296 R N 0.446 120.890 120.500 -0.092 0.000 2.081 296 R HA -0.184 4.154 4.340 -0.004 0.000 0.235 296 R C 2.193 178.448 176.300 -0.075 0.000 1.131 296 R CA 1.333 57.393 56.100 -0.068 0.000 0.960 296 R CB -0.244 30.036 30.300 -0.033 0.000 0.856 296 R HN 0.439 nan 8.270 nan 0.000 0.436 297 E N 0.009 120.189 120.200 -0.034 0.000 2.106 297 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 297 E C 1.674 178.117 176.600 -0.261 0.000 0.984 297 E CA 0.870 57.259 56.400 -0.019 0.000 0.806 297 E CB -0.057 29.793 29.700 0.251 0.000 0.750 297 E HN 0.189 nan 8.360 nan 0.000 0.458 298 F N 2.052 121.649 119.950 -0.589 0.000 2.102 298 F HA -0.206 4.319 4.527 -0.003 0.000 0.298 298 F C 1.956 177.415 175.800 -0.569 0.000 1.105 298 F CA 1.606 59.030 58.000 -0.960 0.000 1.239 298 F CB -0.241 38.166 39.000 -0.989 0.000 0.991 298 F HN 0.034 nan 8.300 nan 0.000 0.474 299 N N 0.274 118.922 118.700 -0.086 0.000 2.188 299 N HA -0.119 4.619 4.740 -0.004 0.000 0.184 299 N C 1.929 177.302 175.510 -0.228 0.000 1.018 299 N CA 0.826 53.817 53.050 -0.098 0.000 0.858 299 N CB -0.315 38.131 38.487 -0.068 0.000 0.989 299 N HN 0.213 nan 8.380 nan 0.000 0.426 300 R N 1.050 121.371 120.500 -0.300 0.000 2.075 300 R HA 0.096 4.434 4.340 -0.004 0.000 0.232 300 R C 2.051 177.957 176.300 -0.657 0.000 1.126 300 R CA 0.894 56.779 56.100 -0.358 0.000 0.963 300 R CB -1.018 29.114 30.300 -0.280 0.000 0.858 300 R HN 0.211 nan 8.270 nan 0.000 0.435 301 A N 1.153 123.355 122.820 -1.030 0.000 1.877 301 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 301 A C 2.301 179.570 177.584 -0.525 0.000 1.186 301 A CA 1.554 52.874 52.037 -1.195 0.000 0.620 301 A CB -0.482 17.817 19.000 -1.168 0.000 0.822 301 A HN 0.265 nan 8.150 nan 0.000 0.443 302 R N -0.345 119.867 120.500 -0.479 0.000 2.083 302 R HA -0.146 4.192 4.340 -0.004 0.000 0.237 302 R C 2.268 178.466 176.300 -0.169 0.000 1.137 302 R CA 1.665 57.585 56.100 -0.300 0.000 0.951 302 R CB -0.424 29.727 30.300 -0.248 0.000 0.851 302 R HN 0.439 nan 8.270 nan 0.000 0.434 303 A N 0.542 123.265 122.820 -0.162 0.000 1.873 303 A HA -0.038 4.279 4.320 -0.004 0.000 0.215 303 A C 2.363 179.920 177.584 -0.045 0.000 1.186 303 A CA 1.526 53.512 52.037 -0.086 0.000 0.616 303 A CB -0.774 18.181 19.000 -0.075 0.000 0.823 303 A HN 0.548 nan 8.150 nan 0.000 0.442 304 A N -0.644 122.151 122.820 -0.042 0.000 1.902 304 A HA -0.002 4.316 4.320 -0.004 0.000 0.217 304 A C 2.175 179.811 177.584 0.086 0.000 1.181 304 A CA 1.848 53.933 52.037 0.080 0.000 0.623 304 A CB -0.821 18.345 19.000 0.276 0.000 0.818 304 A HN 0.404 nan 8.150 nan 0.000 0.443 305 V N -0.947 119.000 119.914 0.055 0.000 2.719 305 V HA 0.170 4.288 4.120 -0.004 0.000 0.252 305 V C 1.841 177.945 176.094 0.018 0.000 1.065 305 V CA 1.263 63.594 62.300 0.052 0.000 1.086 305 V CB -1.028 30.818 31.823 0.038 0.000 0.700 305 V HN 1.203 nan 8.190 nan 0.000 0.467 306 G N 0.373 109.169 108.800 -0.007 0.000 2.171 306 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.238 306 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.238 306 G C 0.243 175.136 174.900 -0.012 0.000 1.039 306 G CA 0.124 45.219 45.100 -0.008 0.000 0.759 306 G HN 1.046 nan 8.290 nan 0.000 0.501 307 A N -0.134 122.668 122.820 -0.030 0.000 3.037 307 A HA 0.626 4.944 4.320 -0.004 0.000 0.272 307 A C 1.547 179.119 177.584 -0.021 0.000 1.723 307 A CA 1.110 53.131 52.037 -0.026 0.000 1.413 307 A CB 0.050 19.020 19.000 -0.051 0.000 1.112 307 A HN 0.456 nan 8.150 nan 0.000 0.606 308 K N 1.602 121.996 120.400 -0.009 0.000 2.209 308 K HA -0.160 4.158 4.320 -0.004 0.000 0.204 308 K C 1.325 177.928 176.600 0.005 0.000 1.048 308 K CA 2.076 58.361 56.287 -0.004 0.000 0.940 308 K CB 0.010 32.509 32.500 -0.002 0.000 0.729 308 K HN 0.749 nan 8.250 nan 0.000 0.451 309 D N -0.599 119.806 120.400 0.009 0.000 2.348 309 D HA -0.069 4.569 4.640 -0.004 0.000 0.216 309 D C -0.074 176.242 176.300 0.028 0.000 0.970 309 D CA 0.179 54.190 54.000 0.018 0.000 0.889 309 D CB -0.056 40.756 40.800 0.020 0.000 0.912 309 D HN -0.055 nan 8.370 nan 0.000 0.524 310 V N 1.967 121.898 119.914 0.028 0.000 2.406 310 V HA 0.152 4.270 4.120 -0.004 0.000 0.272 310 V C -0.035 176.111 176.094 0.086 0.000 1.043 310 V CA -0.515 61.820 62.300 0.058 0.000 0.915 310 V CB 1.496 33.339 31.823 0.033 0.000 0.988 310 V HN 0.002 nan 8.190 nan 0.000 0.466 311 D N 3.308 123.765 120.400 0.096 0.000 2.185 311 D HA 0.353 4.991 4.640 -0.004 0.000 0.247 311 D C -0.244 176.095 176.300 0.064 0.000 1.027 311 D CA -0.519 53.522 54.000 0.068 0.000 0.861 311 D CB 2.579 43.392 40.800 0.022 0.000 1.202 311 D HN 0.375 nan 8.370 nan 0.000 0.453 312 L N 2.436 123.640 121.223 -0.032 0.000 2.462 312 L HA 0.233 4.571 4.340 -0.004 0.000 0.272 312 L C -0.101 176.578 176.870 -0.319 0.000 1.166 312 L CA 0.573 55.199 54.840 -0.357 0.000 0.880 312 L CB -0.048 41.778 42.059 -0.389 0.000 1.142 312 L HN 0.474 nan 8.230 nan 0.000 0.473 313 S N 3.139 118.603 115.700 -0.393 0.000 2.615 313 S HA 0.429 4.897 4.470 -0.004 0.000 0.269 313 S C 0.631 175.079 174.600 -0.253 0.000 1.161 313 S CA -0.738 57.323 58.200 -0.233 0.000 0.817 313 S CB 0.177 63.340 63.200 -0.061 0.000 1.131 313 S HN 0.410 nan 8.310 nan 0.000 0.467 314 F N 1.534 121.412 119.950 -0.121 0.000 2.095 314 F HA -0.005 4.520 4.527 -0.004 0.000 0.298 314 F C 2.691 178.458 175.800 -0.054 0.000 1.104 314 F CA 1.554 59.502 58.000 -0.087 0.000 1.232 314 F CB -0.173 38.809 39.000 -0.029 0.000 0.987 314 F HN 0.455 nan 8.300 nan 0.000 0.475 315 R N 0.113 120.718 120.500 0.175 0.000 2.115 315 R HA 0.004 4.342 4.340 -0.004 0.000 0.230 315 R C 2.233 178.596 176.300 0.104 0.000 1.111 315 R CA 1.032 57.210 56.100 0.130 0.000 0.976 315 R CB -1.658 28.710 30.300 0.114 0.000 0.870 315 R HN 0.306 nan 8.270 nan 0.000 0.445 316 A N 0.530 123.390 122.820 0.066 0.000 1.930 316 A HA -0.054 4.264 4.320 -0.004 0.000 0.217 316 A C 2.396 180.087 177.584 0.177 0.000 1.175 316 A CA 1.169 53.291 52.037 0.142 0.000 0.627 316 A CB -0.415 18.676 19.000 0.152 0.000 0.815 316 A HN 0.080 nan 8.150 nan 0.000 0.443 317 V N 0.047 119.921 119.914 -0.066 0.000 2.427 317 V HA -0.252 3.866 4.120 -0.004 0.000 0.248 317 V C 2.475 178.612 176.094 0.071 0.000 1.051 317 V CA 2.223 64.474 62.300 -0.082 0.000 1.048 317 V CB -0.617 31.016 31.823 -0.315 0.000 0.666 317 V HN 0.765 nan 8.190 nan 0.000 0.456 318 E N 0.291 120.536 120.200 0.074 0.000 2.077 318 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 318 E C 2.266 178.933 176.600 0.111 0.000 0.989 318 E CA 1.418 57.872 56.400 0.090 0.000 0.800 318 E CB -0.396 29.375 29.700 0.118 0.000 0.746 318 E HN 0.591 nan 8.360 nan 0.000 0.452 319 G N 0.148 109.035 108.800 0.145 0.000 2.402 319 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.216 319 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.216 319 G C 1.336 176.306 174.900 0.117 0.000 1.162 319 G CA 0.488 45.668 45.100 0.134 0.000 0.777 319 G HN 0.332 nan 8.290 nan 0.000 0.539 320 F N 1.165 121.135 119.950 0.034 0.000 2.102 320 F HA -0.102 4.423 4.527 -0.003 0.000 0.298 320 F C 2.743 178.438 175.800 -0.176 0.000 1.105 320 F CA 1.444 59.441 58.000 -0.006 0.000 1.239 320 F CB -0.224 38.888 39.000 0.187 0.000 0.991 320 F HN 0.004 nan 8.300 nan 0.000 0.474 321 V N 0.247 120.203 119.914 0.070 0.000 2.343 321 V HA -0.309 3.809 4.120 -0.004 0.000 0.247 321 V C 2.674 178.708 176.094 -0.100 0.000 1.051 321 V CA 1.773 64.026 62.300 -0.078 0.000 1.036 321 V CB -1.461 30.297 31.823 -0.108 0.000 0.654 321 V HN 0.474 nan 8.190 nan 0.000 0.451 322 A N -0.026 122.778 122.820 -0.026 0.000 1.902 322 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 322 A C 2.428 179.975 177.584 -0.061 0.000 1.181 322 A CA 2.141 54.193 52.037 0.025 0.000 0.623 322 A CB -0.816 18.230 19.000 0.076 0.000 0.818 322 A HN 0.575 nan 8.150 nan 0.000 0.443 323 A N -0.351 122.335 122.820 -0.222 0.000 1.902 323 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 323 A C 2.138 179.421 177.584 -0.501 0.000 1.181 323 A CA 2.046 53.832 52.037 -0.418 0.000 0.623 323 A CB -0.439 18.026 19.000 -0.891 0.000 0.818 323 A HN 0.561 nan 8.150 nan 0.000 0.443 324 K N -0.400 119.475 120.400 -0.875 0.000 2.097 324 K HA -0.060 4.258 4.320 -0.004 0.000 0.205 324 K C 1.789 178.280 176.600 -0.181 0.000 1.050 324 K CA 1.388 57.131 56.287 -0.907 0.000 0.938 324 K CB -0.214 31.669 32.500 -1.028 0.000 0.718 324 K HN 0.222 nan 8.250 nan 0.000 0.442 325 V N 1.563 121.455 119.914 -0.037 0.000 2.343 325 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 325 V C 2.237 178.361 176.094 0.049 0.000 1.051 325 V CA 1.549 63.924 62.300 0.124 0.000 1.036 325 V CB -0.414 31.529 31.823 0.200 0.000 0.654 325 V HN 0.374 nan 8.190 nan 0.000 0.451 326 L N 0.953 122.213 121.223 0.061 0.000 2.046 326 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 326 L C 2.437 179.356 176.870 0.083 0.000 1.077 326 L CA 2.343 57.228 54.840 0.076 0.000 0.747 326 L CB -1.025 41.125 42.059 0.152 0.000 0.896 326 L HN 0.215 nan 8.230 nan 0.000 0.432 327 A N -0.656 122.254 122.820 0.150 0.000 1.940 327 A HA -0.259 4.059 4.320 -0.004 0.000 0.219 327 A C 2.249 179.854 177.584 0.034 0.000 1.176 327 A CA 1.763 53.915 52.037 0.192 0.000 0.631 327 A CB -0.720 18.505 19.000 0.375 0.000 0.814 327 A HN 0.568 nan 8.150 nan 0.000 0.446 328 E N 0.372 120.517 120.200 -0.091 0.000 2.110 328 E HA -0.048 4.300 4.350 -0.004 0.000 0.193 328 E C 1.958 178.435 176.600 -0.206 0.000 0.988 328 E CA 1.616 57.847 56.400 -0.281 0.000 0.804 328 E CB -0.495 28.683 29.700 -0.871 0.000 0.745 328 E HN 0.457 nan 8.360 nan 0.000 0.458 329 A N 0.553 123.286 122.820 -0.144 0.000 1.898 329 A HA -0.100 4.218 4.320 -0.004 0.000 0.216 329 A C 2.365 179.912 177.584 -0.063 0.000 1.181 329 A CA 1.449 53.430 52.037 -0.094 0.000 0.620 329 A CB -0.673 18.277 19.000 -0.083 0.000 0.819 329 A HN 0.359 nan 8.150 nan 0.000 0.442 330 I N -1.040 119.505 120.570 -0.042 0.000 2.226 330 I HA -0.248 3.920 4.170 -0.004 0.000 0.245 330 I C 2.713 178.810 176.117 -0.033 0.000 1.100 330 I CA 1.589 62.870 61.300 -0.031 0.000 1.374 330 I CB -0.341 37.652 38.000 -0.013 0.000 1.057 330 I HN 0.377 nan 8.210 nan 0.000 0.413 331 R N 1.334 121.813 120.500 -0.035 0.000 2.073 331 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 331 R C 2.418 178.694 176.300 -0.041 0.000 1.134 331 R CA 1.491 57.570 56.100 -0.035 0.000 0.952 331 R CB -0.092 30.185 30.300 -0.037 0.000 0.850 331 R HN 0.286 nan 8.270 nan 0.000 0.433 332 R N -0.325 120.144 120.500 -0.053 0.000 2.189 332 R HA -0.016 4.322 4.340 -0.004 0.000 0.223 332 R C 2.095 178.375 176.300 -0.033 0.000 1.092 332 R CA 0.926 57.002 56.100 -0.041 0.000 0.989 332 R CB -0.125 30.149 30.300 -0.042 0.000 0.876 332 R HN 0.235 nan 8.270 nan 0.000 0.457 333 A N 1.063 123.862 122.820 -0.036 0.000 2.121 333 A HA 0.169 4.487 4.320 -0.004 0.000 0.218 333 A C 1.060 178.618 177.584 -0.043 0.000 1.154 333 A CA 1.014 53.028 52.037 -0.039 0.000 0.679 333 A CB -0.333 18.646 19.000 -0.035 0.000 0.795 333 A HN 0.463 nan 8.150 nan 0.000 0.458 334 G N -1.793 106.984 108.800 -0.038 0.000 2.757 334 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.638 334 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.638 334 G C -3.075 171.804 174.900 -0.034 0.000 1.344 334 G CA -0.561 44.517 45.100 -0.036 0.000 0.855 334 G HN 0.229 nan 8.290 nan 0.000 0.537 335 P HA 0.281 nan 4.420 nan 0.000 0.267 335 P C 0.120 177.401 177.300 -0.032 0.000 1.200 335 P CA 0.578 63.659 63.100 -0.031 0.000 0.772 335 P CB 0.193 31.876 31.700 -0.028 0.000 0.855 336 K N -0.062 120.319 120.400 -0.032 0.000 3.490 336 K HA -0.171 4.147 4.320 -0.004 0.000 0.273 336 K C -1.878 174.702 176.600 -0.033 0.000 0.916 336 K CA -0.064 56.204 56.287 -0.032 0.000 0.718 336 K CB -1.596 30.887 32.500 -0.028 0.000 1.477 336 K HN 0.512 nan 8.250 nan 0.000 0.452 337 P HA -0.041 nan 4.420 nan 0.000 0.268 337 P C 0.213 177.494 177.300 -0.032 0.000 1.205 337 P CA 0.215 63.294 63.100 -0.035 0.000 0.771 337 P CB 0.962 32.640 31.700 -0.037 0.000 0.858 338 T N -0.432 114.105 114.554 -0.027 0.000 2.912 338 T HA 0.319 4.667 4.350 -0.004 0.000 0.280 338 T C 1.354 176.045 174.700 -0.016 0.000 0.989 338 T CA -0.760 61.328 62.100 -0.021 0.000 0.995 338 T CB 1.373 70.232 68.868 -0.016 0.000 1.077 338 T HN 0.330 nan 8.240 nan 0.000 0.531 339 R N -0.007 120.487 120.500 -0.011 0.000 2.105 339 R HA -0.129 4.209 4.340 -0.004 0.000 0.239 339 R C 2.287 178.591 176.300 0.007 0.000 1.135 339 R CA 1.794 57.891 56.100 -0.005 0.000 0.967 339 R CB -0.346 29.954 30.300 0.000 0.000 0.861 339 R HN 0.845 nan 8.270 nan 0.000 0.442 340 E N 0.577 120.786 120.200 0.015 0.000 2.072 340 E HA -0.201 4.147 4.350 -0.004 0.000 0.191 340 E C 1.789 178.420 176.600 0.052 0.000 0.985 340 E CA 1.695 58.117 56.400 0.037 0.000 0.801 340 E CB -0.032 29.687 29.700 0.032 0.000 0.750 340 E HN 0.408 nan 8.360 nan 0.000 0.452 341 Q N -0.445 119.365 119.800 0.016 0.000 2.119 341 Q HA -0.078 4.259 4.340 -0.004 0.000 0.201 341 Q C 2.274 178.287 176.000 0.021 0.000 0.972 341 Q CA 1.509 57.313 55.803 0.001 0.000 0.847 341 Q CB 0.065 28.779 28.738 -0.039 0.000 0.903 341 Q HN 0.209 nan 8.270 nan 0.000 0.433 342 V N 0.882 120.793 119.914 -0.004 0.000 2.358 342 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 342 V C 2.328 178.390 176.094 -0.054 0.000 1.047 342 V CA 1.770 64.051 62.300 -0.033 0.000 1.035 342 V CB -0.574 31.220 31.823 -0.050 0.000 0.658 342 V HN 0.323 nan 8.190 nan 0.000 0.452 343 R N -0.694 119.793 120.500 -0.021 0.000 2.073 343 R HA -0.228 4.110 4.340 -0.004 0.000 0.234 343 R C 2.516 178.837 176.300 0.035 0.000 1.134 343 R CA 1.908 57.994 56.100 -0.022 0.000 0.952 343 R CB -0.542 29.798 30.300 0.066 0.000 0.850 343 R HN 0.620 nan 8.270 nan 0.000 0.433 344 H N 0.336 119.403 119.070 -0.004 0.000 2.319 344 H HA -0.110 4.444 4.556 -0.004 0.000 0.299 344 H C 1.711 177.044 175.328 0.008 0.000 1.092 344 H CA 2.103 58.162 56.048 0.018 0.000 1.302 344 H CB -0.140 29.628 29.762 0.010 0.000 1.373 344 H HN 0.385 nan 8.280 nan 0.000 0.497 345 A N 1.066 123.997 122.820 0.186 0.000 1.902 345 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 345 A C 2.954 180.561 177.584 0.038 0.000 1.181 345 A CA 1.354 53.454 52.037 0.105 0.000 0.623 345 A CB -0.905 18.111 19.000 0.026 0.000 0.818 345 A HN 0.424 nan 8.150 nan 0.000 0.443 346 L N -0.099 121.083 121.223 -0.070 0.000 2.046 346 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 346 L C 2.951 179.883 176.870 0.103 0.000 1.077 346 L CA 1.873 56.620 54.840 -0.155 0.000 0.747 346 L CB -0.876 40.674 42.059 -0.849 0.000 0.896 346 L HN 0.654 nan 8.230 nan 0.000 0.432 347 T N -3.523 111.106 114.554 0.125 0.000 3.051 347 T HA -0.141 4.207 4.350 -0.004 0.000 0.269 347 T C 1.214 176.010 174.700 0.161 0.000 1.127 347 T CA 1.027 63.267 62.100 0.233 0.000 1.107 347 T CB -0.212 68.721 68.868 0.108 0.000 0.898 347 T HN 0.458 nan 8.240 nan 0.000 0.517 348 E N 0.321 120.596 120.200 0.124 0.000 2.538 348 E HA 0.299 4.647 4.350 -0.004 0.000 0.207 348 E C -0.191 176.475 176.600 0.111 0.000 1.002 348 E CA -0.312 56.149 56.400 0.102 0.000 0.952 348 E CB 0.352 30.103 29.700 0.086 0.000 1.031 348 E HN 0.506 nan 8.360 nan 0.000 0.476 349 L N 2.240 123.553 121.223 0.150 0.000 2.433 349 L HA 0.165 4.503 4.340 -0.004 0.000 0.275 349 L C 0.311 177.223 176.870 0.070 0.000 1.128 349 L CA -0.020 54.879 54.840 0.099 0.000 0.875 349 L CB 0.049 42.168 42.059 0.100 0.000 1.171 349 L HN -0.134 nan 8.230 nan 0.000 0.463 350 R N 4.321 124.858 120.500 0.062 0.000 2.312 350 R HA 0.195 4.533 4.340 -0.004 0.000 0.310 350 R C -0.683 175.639 176.300 0.036 0.000 1.064 350 R CA -0.409 55.717 56.100 0.043 0.000 0.983 350 R CB -0.065 30.265 30.300 0.050 0.000 1.139 350 R HN 0.573 nan 8.270 nan 0.000 0.536 351 D N 2.524 122.922 120.400 -0.004 0.000 2.775 351 D HA -0.294 4.343 4.640 -0.004 0.000 0.235 351 D C -0.857 175.447 176.300 0.006 0.000 1.120 351 D CA 0.659 54.643 54.000 -0.025 0.000 0.708 351 D CB -1.329 39.471 40.800 -0.001 0.000 1.084 351 D HN 0.497 nan 8.370 nan 0.000 0.434 352 Y N 1.734 121.981 120.300 -0.088 0.000 2.544 352 Y HA 0.236 4.784 4.550 -0.004 0.000 0.330 352 Y C 0.303 176.174 175.900 -0.048 0.000 1.136 352 Y CA -0.372 57.695 58.100 -0.054 0.000 1.417 352 Y CB 0.612 39.040 38.460 -0.053 0.000 1.229 352 Y HN -0.121 nan 8.280 nan 0.000 0.532 353 D N 5.596 125.635 120.400 -0.603 0.000 2.347 353 D HA 0.126 4.764 4.640 -0.004 0.000 0.235 353 D C 0.521 176.362 176.300 -0.767 0.000 1.149 353 D CA 0.015 53.710 54.000 -0.509 0.000 0.850 353 D CB 1.326 41.984 40.800 -0.235 0.000 1.061 353 D HN 0.563 nan 8.370 nan 0.000 0.487 354 V N 2.862 122.473 119.914 -0.505 0.000 3.041 354 V HA 0.242 4.360 4.120 -0.004 0.000 0.260 354 V C 1.200 177.225 176.094 -0.115 0.000 1.105 354 V CA 1.056 63.170 62.300 -0.309 0.000 1.125 354 V CB -0.725 31.054 31.823 -0.073 0.000 0.730 354 V HN 0.830 nan 8.190 nan 0.000 0.479 355 G N -1.844 106.901 108.800 -0.091 0.000 2.351 355 G HA2 0.485 4.443 3.960 -0.004 0.000 0.472 355 G HA3 0.485 4.443 3.960 -0.004 0.000 0.472 355 G C 0.308 175.197 174.900 -0.018 0.000 1.570 355 G CA -0.509 44.573 45.100 -0.030 0.000 0.921 355 G HN 1.037 nan 8.290 nan 0.000 0.674 356 G N -0.477 108.312 108.800 -0.019 0.000 2.187 356 G HA2 0.317 4.275 3.960 -0.004 0.000 0.261 356 G HA3 0.317 4.275 3.960 -0.004 0.000 0.261 356 G C 2.078 176.965 174.900 -0.022 0.000 1.000 356 G CA 1.471 46.558 45.100 -0.021 0.000 0.718 356 G HN 3.034 nan 8.290 nan 0.000 0.519 357 G N -1.746 107.038 108.800 -0.027 0.000 2.175 357 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.244 357 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.244 357 G C 0.349 175.209 174.900 -0.065 0.000 0.982 357 G CA 0.400 45.478 45.100 -0.037 0.000 0.641 357 G HN 1.701 nan 8.290 nan 0.000 0.527 358 F N 4.087 123.920 119.950 -0.195 0.000 2.464 358 F HA 0.526 5.051 4.527 -0.004 0.000 0.353 358 F C 1.116 176.777 175.800 -0.231 0.000 1.191 358 F CA 0.375 58.239 58.000 -0.226 0.000 1.147 358 F CB 0.226 39.091 39.000 -0.225 0.000 1.294 358 F HN 0.235 nan 8.300 nan 0.000 0.583 359 T N 2.408 116.695 114.554 -0.445 0.000 2.929 359 T HA 0.748 5.096 4.350 -0.004 0.000 0.284 359 T C -0.634 173.792 174.700 -0.457 0.000 1.014 359 T CA -0.855 61.028 62.100 -0.361 0.000 1.051 359 T CB 1.851 70.567 68.868 -0.255 0.000 1.028 359 T HN 0.186 nan 8.240 nan 0.000 0.485 360 V N 2.080 121.811 119.914 -0.305 0.000 2.487 360 V HA 0.566 4.684 4.120 -0.004 0.000 0.298 360 V C -0.939 174.937 176.094 -0.363 0.000 1.028 360 V CA -0.737 61.328 62.300 -0.392 0.000 0.860 360 V CB 1.649 33.228 31.823 -0.407 0.000 0.991 360 V HN 1.083 nan 8.190 nan 0.000 0.427 361 D N 3.161 123.343 120.400 -0.362 0.000 2.469 361 D HA 0.426 5.064 4.640 -0.004 0.000 0.251 361 D C -0.274 175.975 176.300 -0.085 0.000 1.173 361 D CA -0.422 53.474 54.000 -0.173 0.000 0.882 361 D CB 1.187 41.956 40.800 -0.051 0.000 1.129 361 D HN 0.257 nan 8.370 nan 0.000 0.549 362 F N 1.363 121.376 119.950 0.105 0.000 2.693 362 F HA 0.077 4.602 4.527 -0.004 0.000 0.303 362 F C 2.459 178.324 175.800 0.109 0.000 1.097 362 F CA 0.248 58.337 58.000 0.149 0.000 1.330 362 F CB -0.217 38.948 39.000 0.276 0.000 1.067 362 F HN 0.406 nan 8.300 nan 0.000 0.565 363 T N -3.295 111.393 114.554 0.223 0.000 2.915 363 T HA -0.149 4.199 4.350 -0.004 0.000 0.269 363 T C 0.751 175.512 174.700 0.101 0.000 1.071 363 T CA 0.935 63.118 62.100 0.139 0.000 1.132 363 T CB -0.177 68.744 68.868 0.089 0.000 0.878 363 T HN 0.040 nan 8.240 nan 0.000 0.479 364 D N 0.949 121.411 120.400 0.105 0.000 2.454 364 D HA 0.248 4.885 4.640 -0.004 0.000 0.225 364 D C 0.840 177.183 176.300 0.071 0.000 1.081 364 D CA -0.758 53.283 54.000 0.068 0.000 0.864 364 D CB 0.793 41.627 40.800 0.056 0.000 1.040 364 D HN -0.077 nan 8.370 nan 0.000 0.517 365 R N 1.661 122.179 120.500 0.029 0.000 2.316 365 R HA -0.026 4.312 4.340 -0.004 0.000 0.202 365 R C 1.535 177.818 176.300 -0.028 0.000 1.029 365 R CA 0.323 56.410 56.100 -0.023 0.000 1.018 365 R CB -0.659 29.588 30.300 -0.090 0.000 0.888 365 R HN 0.429 nan 8.270 nan 0.000 0.471 366 S N 0.291 115.988 115.700 -0.004 0.000 2.593 366 S HA 0.034 4.502 4.470 -0.004 0.000 0.217 366 S C 0.717 175.321 174.600 0.006 0.000 0.966 366 S CA -0.492 57.703 58.200 -0.007 0.000 0.914 366 S CB 0.012 63.209 63.200 -0.005 0.000 0.776 366 S HN 0.352 nan 8.310 nan 0.000 0.523 367 R N -0.733 119.785 120.500 0.029 0.000 2.817 367 R HA 0.722 5.060 4.340 -0.004 0.000 0.268 367 R C -3.597 172.748 176.300 0.076 0.000 1.027 367 R CA -2.320 53.805 56.100 0.042 0.000 0.928 367 R CB -0.381 29.945 30.300 0.044 0.000 1.228 367 R HN -0.070 nan 8.270 nan 0.000 0.469 368 P HA 0.074 nan 4.420 nan 0.000 0.272 368 P C 0.506 177.879 177.300 0.121 0.000 1.223 368 P CA 0.030 63.197 63.100 0.113 0.000 0.784 368 P CB 0.824 32.569 31.700 0.075 0.000 0.923 369 G N 0.882 109.797 108.800 0.192 0.000 2.442 369 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.219 369 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.219 369 G C 0.645 175.425 174.900 -0.200 0.000 1.141 369 G CA 0.668 45.736 45.100 -0.052 0.000 0.763 369 G HN 0.598 nan 8.290 nan 0.000 0.554 370 S N -0.084 115.516 115.700 -0.167 0.000 2.489 370 S HA 0.408 4.876 4.470 -0.004 0.000 0.291 370 S C 0.794 175.272 174.600 -0.204 0.000 1.151 370 S CA -0.495 57.482 58.200 -0.372 0.000 1.082 370 S CB 0.933 63.840 63.200 -0.488 0.000 1.019 370 S HN 0.551 nan 8.310 nan 0.000 0.492 371 H N 3.019 122.011 119.070 -0.129 0.000 2.549 371 H HA 0.272 4.826 4.556 -0.004 0.000 0.279 371 H C -0.327 174.982 175.328 -0.032 0.000 1.018 371 H CA -0.492 55.519 56.048 -0.061 0.000 1.175 371 H CB -0.790 28.941 29.762 -0.052 0.000 1.485 371 H HN 0.581 nan 8.280 nan 0.000 0.543 372 Y N 1.827 122.078 120.300 -0.081 0.000 2.402 372 Y HA 0.414 4.962 4.550 -0.004 0.000 0.333 372 Y C -0.505 175.445 175.900 0.083 0.000 1.076 372 Y CA -1.202 56.911 58.100 0.022 0.000 1.299 372 Y CB 0.244 38.645 38.460 -0.100 0.000 1.197 372 Y HN 0.340 nan 8.280 nan 0.000 0.517 373 I N 6.033 126.148 120.570 -0.759 0.000 2.735 373 I HA 0.301 4.469 4.170 -0.004 0.000 0.287 373 I C -1.935 173.864 176.117 -0.529 0.000 1.452 373 I CA -0.221 60.709 61.300 -0.618 0.000 1.061 373 I CB 1.437 39.312 38.000 -0.207 0.000 1.383 373 I HN 0.757 nan 8.210 nan 0.000 0.425 374 E N 6.370 126.299 120.200 -0.452 0.000 2.416 374 E HA 0.560 4.908 4.350 -0.004 0.000 0.273 374 E C -1.480 175.067 176.600 -0.089 0.000 0.935 374 E CA -0.951 55.333 56.400 -0.192 0.000 0.784 374 E CB 2.957 32.607 29.700 -0.083 0.000 1.301 374 E HN 0.441 nan 8.360 nan 0.000 0.454 375 L N 0.746 121.944 121.223 -0.042 0.000 2.379 375 L HA 0.716 5.054 4.340 -0.004 0.000 0.269 375 L C 0.498 177.366 176.870 -0.005 0.000 1.084 375 L CA -0.360 54.461 54.840 -0.032 0.000 0.802 375 L CB 1.201 43.241 42.059 -0.032 0.000 1.175 375 L HN 0.661 nan 8.230 nan 0.000 0.448 376 G N 0.471 109.261 108.800 -0.017 0.000 2.708 376 G HA2 0.620 4.577 3.960 -0.004 0.000 0.289 376 G HA3 0.620 4.577 3.960 -0.004 0.000 0.289 376 G C -2.057 172.834 174.900 -0.015 0.000 1.416 376 G CA -0.410 44.698 45.100 0.013 0.000 0.829 376 G HN 0.440 nan 8.290 nan 0.000 0.480 377 V N -0.674 119.252 119.914 0.020 0.000 3.087 377 V HA 0.635 4.753 4.120 -0.004 0.000 0.306 377 V C -1.042 175.094 176.094 0.070 0.000 1.187 377 V CA -0.665 61.647 62.300 0.019 0.000 0.999 377 V CB 2.225 34.054 31.823 0.009 0.000 1.049 377 V HN 0.721 nan 8.190 nan 0.000 0.431 378 V N 5.574 125.549 119.914 0.102 0.000 2.408 378 V HA 0.565 4.683 4.120 -0.004 0.000 0.267 378 V C 1.173 177.313 176.094 0.076 0.000 1.047 378 V CA 0.579 62.947 62.300 0.112 0.000 0.937 378 V CB 0.788 32.702 31.823 0.152 0.000 0.999 378 V HN 1.101 nan 8.190 nan 0.000 0.472 379 G N 5.788 114.624 108.800 0.059 0.000 2.684 379 G HA2 0.255 4.213 3.960 -0.004 0.000 0.255 379 G HA3 0.255 4.213 3.960 -0.004 0.000 0.255 379 G C -1.429 173.493 174.900 0.037 0.000 1.219 379 G CA -0.809 44.316 45.100 0.042 0.000 0.901 379 G HN 0.606 nan 8.290 nan 0.000 0.548 380 P HA -0.100 nan 4.420 nan 0.000 0.217 380 P C 1.100 178.411 177.300 0.018 0.000 1.148 380 P CA 1.102 64.215 63.100 0.022 0.000 0.828 380 P CB 0.230 31.940 31.700 0.017 0.000 0.783 381 N N -2.393 116.317 118.700 0.017 0.000 2.214 381 N HA 0.162 4.900 4.740 -0.004 0.000 0.214 381 N C 1.188 176.706 175.510 0.014 0.000 1.132 381 N CA 0.872 53.929 53.050 0.012 0.000 0.856 381 N CB 0.718 39.209 38.487 0.007 0.000 1.020 381 N HN 0.149 nan 8.380 nan 0.000 0.509 382 G N 0.710 109.524 108.800 0.023 0.000 2.195 382 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.224 382 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.224 382 G C -0.089 174.834 174.900 0.038 0.000 0.990 382 G CA -0.187 44.930 45.100 0.029 0.000 0.639 382 G HN 0.302 nan 8.290 nan 0.000 0.514 383 L N 2.159 123.402 121.223 0.033 0.000 2.453 383 L HA 0.599 4.937 4.340 -0.004 0.000 0.272 383 L C 0.640 177.548 176.870 0.063 0.000 1.182 383 L CA -0.244 54.618 54.840 0.036 0.000 0.858 383 L CB 1.310 43.383 42.059 0.022 0.000 1.120 383 L HN 0.113 nan 8.230 nan 0.000 0.474 384 V N 7.351 127.318 119.914 0.087 0.000 2.408 384 V HA 0.293 4.411 4.120 -0.004 0.000 0.267 384 V C 0.411 176.568 176.094 0.105 0.000 1.047 384 V CA -0.149 62.231 62.300 0.132 0.000 0.937 384 V CB 0.532 32.505 31.823 0.250 0.000 0.999 384 V HN 0.568 nan 8.190 nan 0.000 0.472 385 I N 5.515 126.137 120.570 0.086 0.000 2.441 385 I HA 0.400 4.568 4.170 -0.004 0.000 0.295 385 I C 0.356 176.518 176.117 0.074 0.000 0.994 385 I CA -0.667 60.674 61.300 0.068 0.000 1.144 385 I CB 1.832 39.860 38.000 0.047 0.000 1.314 385 I HN 0.704 nan 8.210 nan 0.000 0.445 386 Q N 5.506 125.353 119.800 0.079 0.000 2.368 386 Q HA 0.529 4.866 4.340 -0.004 0.000 0.237 386 Q C -0.662 175.371 176.000 0.055 0.000 0.987 386 Q CA -0.454 55.399 55.803 0.083 0.000 0.896 386 Q CB 1.712 30.516 28.738 0.111 0.000 1.241 386 Q HN 0.617 nan 8.270 nan 0.000 0.485 387 E N 0.000 120.226 120.200 0.044 0.000 2.725 387 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 387 E CA 0.000 56.416 56.400 0.026 0.000 0.976 387 E CB 0.000 29.717 29.700 0.029 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440