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 1h8f_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQGKAFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFAFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.595 174.600 -0.008 0.000 1.055 35 S CA 0.000 58.200 58.200 0.000 0.000 1.107 35 S CB 0.000 63.203 63.200 0.005 0.000 0.593 36 K N 2.428 122.824 120.400 -0.006 0.000 2.436 36 K HA 0.318 4.632 4.320 -0.010 0.000 0.282 36 K C -0.879 175.696 176.600 -0.043 0.000 1.044 36 K CA -0.181 56.092 56.287 -0.022 0.000 1.028 36 K CB 0.242 32.735 32.500 -0.012 0.000 0.919 36 K HN 0.568 nan 8.250 nan 0.000 0.474 37 V N 5.140 125.008 119.914 -0.076 0.000 2.328 37 V HA 0.118 4.232 4.120 -0.010 0.000 0.278 37 V C -0.127 175.837 176.094 -0.217 0.000 1.021 37 V CA -0.648 61.577 62.300 -0.124 0.000 0.838 37 V CB 1.387 33.150 31.823 -0.101 0.000 0.999 37 V HN 0.824 nan 8.190 nan 0.000 0.447 38 T N 4.022 118.347 114.554 -0.382 0.000 2.845 38 T HA 0.445 4.789 4.350 -0.010 0.000 0.288 38 T C 0.176 174.484 174.700 -0.653 0.000 0.980 38 T CA -0.120 61.650 62.100 -0.551 0.000 1.071 38 T CB 1.000 69.396 68.868 -0.786 0.000 0.941 38 T HN 0.682 nan 8.240 nan 0.000 0.487 39 T N 2.985 117.269 114.554 -0.451 0.000 2.848 39 T HA 0.675 5.019 4.350 -0.010 0.000 0.285 39 T C -0.267 174.207 174.700 -0.376 0.000 0.995 39 T CA -0.693 61.175 62.100 -0.387 0.000 0.970 39 T CB 1.233 69.950 68.868 -0.252 0.000 0.976 39 T HN 0.601 nan 8.240 nan 0.000 0.441 40 V N 0.066 119.726 119.914 -0.423 0.000 3.181 40 V HA 0.860 4.974 4.120 -0.010 0.000 0.308 40 V C -0.983 174.889 176.094 -0.371 0.000 1.214 40 V CA -1.054 60.974 62.300 -0.454 0.000 1.053 40 V CB 1.965 33.277 31.823 -0.851 0.000 1.069 40 V HN 0.545 nan 8.190 nan 0.000 0.441 41 V N 1.953 121.694 119.914 -0.289 0.000 2.311 41 V HA 0.822 4.936 4.120 -0.010 0.000 0.275 41 V C 0.563 176.559 176.094 -0.164 0.000 1.022 41 V CA 0.365 62.550 62.300 -0.192 0.000 0.830 41 V CB 0.579 32.338 31.823 -0.107 0.000 1.012 41 V HN 1.364 nan 8.190 nan 0.000 0.452 42 A N 3.734 126.445 122.820 -0.182 0.000 2.337 42 A HA 0.844 5.159 4.320 -0.010 0.000 0.331 42 A C 0.133 177.671 177.584 -0.076 0.000 1.137 42 A CA -0.537 51.450 52.037 -0.083 0.000 0.807 42 A CB 1.246 20.236 19.000 -0.017 0.000 1.250 42 A HN 0.615 nan 8.150 nan 0.000 0.468 43 T N 3.710 118.117 114.554 -0.245 0.000 2.767 43 T HA 0.481 4.825 4.350 -0.010 0.000 0.288 43 T C -2.525 172.153 174.700 -0.037 0.000 0.963 43 T CA -0.755 61.191 62.100 -0.256 0.000 1.019 43 T CB 0.966 69.459 68.868 -0.625 0.000 0.923 43 T HN 0.404 nan 8.240 nan 0.000 0.468 44 P HA 0.068 nan 4.420 nan 0.000 0.267 44 P C 1.141 178.548 177.300 0.178 0.000 1.201 44 P CA 0.060 63.244 63.100 0.139 0.000 0.775 44 P CB 0.410 32.168 31.700 0.097 0.000 0.854 45 G N 1.762 110.599 108.800 0.063 0.000 2.637 45 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.215 45 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.215 45 G C 0.880 175.824 174.900 0.075 0.000 1.289 45 G CA 0.662 45.821 45.100 0.098 0.000 0.816 45 G HN 0.546 nan 8.290 nan 0.000 0.580 46 Q N 0.758 120.568 119.800 0.015 0.000 2.373 46 Q HA 0.192 4.526 4.340 -0.010 0.000 0.210 46 Q C 1.675 177.699 176.000 0.041 0.000 0.913 46 Q CA 0.526 56.342 55.803 0.021 0.000 0.911 46 Q CB -1.160 27.578 28.738 -0.002 0.000 1.040 46 Q HN 0.357 nan 8.270 nan 0.000 0.521 47 G N 2.956 111.777 108.800 0.035 0.000 2.680 47 G HA2 0.203 4.157 3.960 -0.010 0.000 0.274 47 G HA3 0.203 4.157 3.960 -0.010 0.000 0.274 47 G C -2.186 172.751 174.900 0.062 0.000 1.292 47 G CA -0.661 44.465 45.100 0.042 0.000 1.007 47 G HN 0.104 nan 8.290 nan 0.000 0.578 48 P HA 0.063 nan 4.420 nan 0.000 0.268 48 P C 0.021 177.365 177.300 0.074 0.000 1.208 48 P CA -0.183 62.953 63.100 0.060 0.000 0.777 48 P CB 0.532 32.261 31.700 0.048 0.000 0.875 49 D N 2.821 123.270 120.400 0.081 0.000 2.848 49 D HA -0.044 4.590 4.640 -0.010 0.000 0.232 49 D C -0.364 175.972 176.300 0.061 0.000 1.107 49 D CA 0.226 54.281 54.000 0.092 0.000 1.020 49 D CB -0.281 40.584 40.800 0.107 0.000 1.148 49 D HN 0.030 nan 8.370 nan 0.000 0.453 50 R N 2.054 122.586 120.500 0.053 0.000 2.346 50 R HA 0.304 4.638 4.340 -0.010 0.000 0.309 50 R C -2.402 173.916 176.300 0.030 0.000 1.119 50 R CA -1.847 54.275 56.100 0.037 0.000 1.112 50 R CB 0.822 31.144 30.300 0.037 0.000 1.132 50 R HN 0.161 nan 8.270 nan 0.000 0.538 51 P HA -0.112 nan 4.420 nan 0.000 0.266 51 P C -0.466 176.828 177.300 -0.010 0.000 1.180 51 P CA 0.727 63.821 63.100 -0.011 0.000 0.765 51 P CB 0.597 32.282 31.700 -0.024 0.000 0.806 52 Q N 0.486 120.268 119.800 -0.031 0.000 2.456 52 Q HA 0.393 4.727 4.340 -0.010 0.000 0.283 52 Q C -0.835 175.086 176.000 -0.133 0.000 1.084 52 Q CA -0.942 54.829 55.803 -0.053 0.000 0.801 52 Q CB 2.132 30.866 28.738 -0.006 0.000 1.434 52 Q HN 0.369 nan 8.270 nan 0.000 0.419 53 E N 1.095 121.216 120.200 -0.132 0.000 2.194 53 E HA 0.362 4.706 4.350 -0.010 0.000 0.284 53 E C -1.296 175.168 176.600 -0.227 0.000 1.035 53 E CA -0.307 55.990 56.400 -0.171 0.000 0.836 53 E CB 1.198 30.822 29.700 -0.127 0.000 1.070 53 E HN 0.215 nan 8.360 nan 0.000 0.401 54 V N 3.003 122.738 119.914 -0.300 0.000 2.540 54 V HA 0.344 4.458 4.120 -0.010 0.000 0.302 54 V C -0.404 175.534 176.094 -0.260 0.000 1.035 54 V CA -0.725 61.383 62.300 -0.319 0.000 0.873 54 V CB 2.059 33.581 31.823 -0.502 0.000 0.992 54 V HN 0.562 nan 8.190 nan 0.000 0.428 55 S N 3.966 119.557 115.700 -0.182 0.000 2.502 55 S HA 0.858 5.322 4.470 -0.010 0.000 0.304 55 S C -1.242 173.313 174.600 -0.074 0.000 1.097 55 S CA -0.568 57.503 58.200 -0.215 0.000 1.045 55 S CB 1.370 64.469 63.200 -0.168 0.000 1.019 55 S HN 0.761 nan 8.310 nan 0.000 0.481 56 Y N -0.747 119.499 120.300 -0.090 0.000 2.562 56 Y HA 0.875 5.419 4.550 -0.010 0.000 0.345 56 Y C -0.344 175.529 175.900 -0.046 0.000 1.045 56 Y CA -0.957 57.110 58.100 -0.054 0.000 1.028 56 Y CB 1.101 39.539 38.460 -0.036 0.000 1.297 56 Y HN 0.510 nan 8.280 nan 0.000 0.463 57 T N -0.046 114.640 114.554 0.220 0.000 2.804 57 T HA 0.443 4.787 4.350 -0.010 0.000 0.290 57 T C -1.302 173.471 174.700 0.123 0.000 1.099 57 T CA -0.089 62.090 62.100 0.131 0.000 1.011 57 T CB 0.751 69.644 68.868 0.041 0.000 1.291 57 T HN 0.864 nan 8.240 nan 0.000 0.523 58 D N 1.060 121.508 120.400 0.079 0.000 2.775 58 D HA -0.106 4.528 4.640 -0.010 0.000 0.235 58 D C -0.439 175.897 176.300 0.061 0.000 1.120 58 D CA 0.791 54.822 54.000 0.051 0.000 0.708 58 D CB -1.810 39.002 40.800 0.020 0.000 1.084 58 D HN 0.552 nan 8.370 nan 0.000 0.434 59 T N 1.326 115.943 114.554 0.105 0.000 2.769 59 T HA 0.276 4.620 4.350 -0.010 0.000 0.293 59 T C 0.782 175.567 174.700 0.140 0.000 0.931 59 T CA 0.035 62.208 62.100 0.121 0.000 1.139 59 T CB 1.039 69.996 68.868 0.149 0.000 0.881 59 T HN 0.284 nan 8.240 nan 0.000 0.532 60 K N 1.056 121.543 120.400 0.145 0.000 2.477 60 K HA 0.633 4.947 4.320 -0.010 0.000 0.255 60 K C -1.359 175.306 176.600 0.108 0.000 0.952 60 K CA -1.074 55.283 56.287 0.118 0.000 0.826 60 K CB 1.429 33.955 32.500 0.043 0.000 1.331 60 K HN 0.183 nan 8.250 nan 0.000 0.437 61 V N 3.629 123.555 119.914 0.020 0.000 2.455 61 V HA 0.131 4.245 4.120 -0.010 0.000 0.273 61 V C 0.908 176.953 176.094 -0.081 0.000 1.045 61 V CA -0.303 61.911 62.300 -0.143 0.000 0.976 61 V CB 0.266 31.975 31.823 -0.191 0.000 0.993 61 V HN 0.853 nan 8.190 nan 0.000 0.475 62 I N 1.614 122.137 120.570 -0.079 0.000 3.947 62 I HA 0.785 4.949 4.170 -0.010 0.000 0.327 62 I C 0.522 176.622 176.117 -0.027 0.000 1.519 62 I CA -0.129 61.163 61.300 -0.013 0.000 1.122 62 I CB 0.629 38.667 38.000 0.064 0.000 1.146 62 I HN 0.648 nan 8.210 nan 0.000 0.442 63 G N 1.291 110.040 108.800 -0.086 0.000 2.404 63 G HA2 0.151 4.105 3.960 -0.010 0.000 0.298 63 G HA3 0.151 4.105 3.960 -0.010 0.000 0.298 63 G C -2.142 172.685 174.900 -0.121 0.000 1.577 63 G CA -0.637 44.415 45.100 -0.079 0.000 0.847 63 G HN 0.065 nan 8.290 nan 0.000 0.598 64 N N 0.401 119.045 118.700 -0.092 0.000 2.750 64 N HA 0.402 5.136 4.740 -0.010 0.000 0.253 64 N C 0.577 176.048 175.510 -0.064 0.000 1.408 64 N CA 0.189 53.181 53.050 -0.096 0.000 0.780 64 N CB 1.152 39.587 38.487 -0.087 0.000 1.191 64 N HN 0.923 nan 8.380 nan 0.000 0.511 65 G N 0.341 109.111 108.800 -0.050 0.000 2.651 65 G HA2 0.149 4.103 3.960 -0.010 0.000 0.260 65 G HA3 0.149 4.103 3.960 -0.010 0.000 0.260 65 G C 0.897 175.803 174.900 0.010 0.000 1.216 65 G CA -0.231 44.862 45.100 -0.013 0.000 0.913 65 G HN 0.381 nan 8.290 nan 0.000 0.535 66 S N -0.298 115.437 115.700 0.058 0.000 2.377 66 S HA -0.178 4.286 4.470 -0.010 0.000 0.224 66 S C 1.864 176.461 174.600 -0.005 0.000 1.042 66 S CA 1.706 59.938 58.200 0.054 0.000 1.086 66 S CB -0.389 62.923 63.200 0.186 0.000 0.995 66 S HN 0.448 nan 8.310 nan 0.000 0.428 67 F N 1.453 121.373 119.950 -0.049 0.000 2.780 67 F HA 0.361 4.882 4.527 -0.010 0.000 0.299 67 F C 1.401 177.155 175.800 -0.078 0.000 1.146 67 F CA 0.409 58.379 58.000 -0.050 0.000 1.428 67 F CB -0.135 38.841 39.000 -0.041 0.000 1.115 67 F HN 0.337 nan 8.300 nan 0.000 0.583 68 G N -1.061 107.762 108.800 0.038 0.000 2.315 68 G HA2 0.384 4.338 3.960 -0.010 0.000 0.294 68 G HA3 0.384 4.338 3.960 -0.010 0.000 0.294 68 G C -1.860 172.992 174.900 -0.080 0.000 1.300 68 G CA -0.907 44.160 45.100 -0.056 0.000 0.843 68 G HN -0.201 nan 8.290 nan 0.000 0.527 69 V N -0.385 119.453 119.914 -0.126 0.000 2.644 69 V HA 0.637 4.751 4.120 -0.010 0.000 0.295 69 V C 0.155 176.121 176.094 -0.212 0.000 1.053 69 V CA -0.600 61.567 62.300 -0.221 0.000 0.987 69 V CB 1.528 33.131 31.823 -0.366 0.000 1.006 69 V HN 0.673 nan 8.190 nan 0.000 0.472 70 V N 4.205 123.960 119.914 -0.264 0.000 2.444 70 V HA 0.470 4.584 4.120 -0.010 0.000 0.294 70 V C -0.829 175.148 176.094 -0.195 0.000 1.022 70 V CA -0.651 61.577 62.300 -0.120 0.000 0.850 70 V CB 1.077 32.875 31.823 -0.041 0.000 0.992 70 V HN 0.725 nan 8.190 nan 0.000 0.426 71 Y N 1.776 122.064 120.300 -0.019 0.000 2.565 71 Y HA 0.655 5.199 4.550 -0.010 0.000 0.325 71 Y C 0.490 176.365 175.900 -0.042 0.000 1.221 71 Y CA -0.917 57.167 58.100 -0.028 0.000 1.316 71 Y CB 0.827 39.264 38.460 -0.038 0.000 1.404 71 Y HN 0.428 nan 8.280 nan 0.000 0.527 72 Q N 1.019 120.883 119.800 0.106 0.000 2.295 72 Q HA 0.673 5.007 4.340 -0.010 0.000 0.259 72 Q C -1.824 174.123 176.000 -0.088 0.000 0.966 72 Q CA -0.461 55.304 55.803 -0.064 0.000 0.763 72 Q CB 1.757 30.378 28.738 -0.195 0.000 1.283 72 Q HN 0.871 nan 8.270 nan 0.000 0.445 73 A N 3.485 126.229 122.820 -0.127 0.000 2.387 73 A HA 0.801 5.115 4.320 -0.010 0.000 0.298 73 A C -1.256 176.290 177.584 -0.064 0.000 1.165 73 A CA -0.693 51.286 52.037 -0.096 0.000 0.814 73 A CB 1.634 20.494 19.000 -0.234 0.000 1.357 73 A HN 0.552 nan 8.150 nan 0.000 0.443 74 K N 1.163 121.574 120.400 0.019 0.000 2.450 74 K HA 0.539 4.853 4.320 -0.010 0.000 0.257 74 K C -1.339 175.316 176.600 0.092 0.000 0.953 74 K CA -0.435 55.872 56.287 0.032 0.000 0.844 74 K CB 0.713 33.223 32.500 0.016 0.000 1.103 74 K HN 0.658 nan 8.250 nan 0.000 0.429 75 L N 4.861 126.138 121.223 0.090 0.000 2.534 75 L HA -0.036 4.298 4.340 -0.010 0.000 0.271 75 L C 1.417 178.326 176.870 0.065 0.000 1.178 75 L CA -0.687 54.217 54.840 0.106 0.000 0.907 75 L CB 0.357 42.480 42.059 0.106 0.000 1.164 75 L HN 0.914 nan 8.230 nan 0.000 0.482 76 C N 1.427 120.755 119.300 0.047 0.000 2.403 76 C HA -0.177 4.277 4.460 -0.010 0.000 0.277 76 C C 2.158 177.155 174.990 0.012 0.000 1.248 76 C CA 0.992 60.019 59.018 0.016 0.000 1.762 76 C CB -1.019 26.713 27.740 -0.014 0.000 2.014 76 C HN 0.973 nan 8.230 nan 0.000 0.486 77 D N 1.485 121.894 120.400 0.016 0.000 2.083 77 D HA -0.108 4.526 4.640 -0.010 0.000 0.225 77 D C 1.994 178.311 176.300 0.027 0.000 0.974 77 D CA 1.767 55.777 54.000 0.017 0.000 0.906 77 D CB -1.125 39.686 40.800 0.019 0.000 1.028 77 D HN 0.527 nan 8.370 nan 0.000 0.446 78 S N -0.511 115.214 115.700 0.041 0.000 2.440 78 S HA 0.028 4.492 4.470 -0.010 0.000 0.238 78 S C 2.071 176.694 174.600 0.037 0.000 1.010 78 S CA 1.686 59.911 58.200 0.042 0.000 0.972 78 S CB -0.855 62.379 63.200 0.057 0.000 0.774 78 S HN 0.876 nan 8.310 nan 0.000 0.501 79 G N 0.871 109.694 108.800 0.039 0.000 2.205 79 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.261 79 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.261 79 G C -0.108 174.813 174.900 0.035 0.000 0.980 79 G CA 0.326 45.446 45.100 0.032 0.000 0.632 79 G HN 0.654 nan 8.290 nan 0.000 0.533 80 E N 0.008 120.236 120.200 0.047 0.000 2.436 80 E HA 0.412 4.756 4.350 -0.010 0.000 0.262 80 E C 0.654 177.283 176.600 0.048 0.000 1.063 80 E CA -0.019 56.413 56.400 0.052 0.000 0.944 80 E CB 0.599 30.337 29.700 0.064 0.000 0.950 80 E HN 0.400 nan 8.360 nan 0.000 0.444 81 L N 2.244 123.497 121.223 0.049 0.000 2.334 81 L HA 0.453 4.787 4.340 -0.010 0.000 0.277 81 L C -0.104 176.813 176.870 0.078 0.000 1.075 81 L CA -0.680 54.165 54.840 0.008 0.000 0.804 81 L CB 1.048 43.072 42.059 -0.059 0.000 1.174 81 L HN 0.352 nan 8.230 nan 0.000 0.438 82 V N -0.370 119.564 119.914 0.032 0.000 3.159 82 V HA 0.959 5.073 4.120 -0.010 0.000 0.308 82 V C -0.762 175.382 176.094 0.082 0.000 1.190 82 V CA -0.839 61.520 62.300 0.099 0.000 1.037 82 V CB 1.838 33.709 31.823 0.079 0.000 1.060 82 V HN 0.794 nan 8.190 nan 0.000 0.437 83 A N 2.374 125.278 122.820 0.140 0.000 2.331 83 A HA 0.903 5.217 4.320 -0.010 0.000 0.320 83 A C -0.710 176.920 177.584 0.077 0.000 1.138 83 A CA -0.671 51.450 52.037 0.139 0.000 0.790 83 A CB 0.870 19.999 19.000 0.215 0.000 1.206 83 A HN 0.908 nan 8.150 nan 0.000 0.470 84 I N 2.028 122.641 120.570 0.071 0.000 2.339 84 I HA 0.315 4.479 4.170 -0.010 0.000 0.290 84 I C 0.164 176.348 176.117 0.112 0.000 0.994 84 I CA -0.355 60.977 61.300 0.053 0.000 1.191 84 I CB 1.725 39.714 38.000 -0.019 0.000 1.343 84 I HN 0.675 nan 8.210 nan 0.000 0.458 85 K N 7.501 127.923 120.400 0.037 0.000 2.334 85 K HA 0.372 4.686 4.320 -0.010 0.000 0.265 85 K C -0.751 175.838 176.600 -0.018 0.000 1.039 85 K CA -0.620 55.681 56.287 0.023 0.000 0.920 85 K CB 0.722 33.220 32.500 -0.003 0.000 1.160 85 K HN 0.441 nan 8.250 nan 0.000 0.451 86 K N 3.043 123.450 120.400 0.013 0.000 2.234 86 K HA 0.293 4.607 4.320 -0.010 0.000 0.282 86 K C -0.527 176.005 176.600 -0.115 0.000 1.039 86 K CA -0.827 55.419 56.287 -0.069 0.000 0.928 86 K CB 1.489 33.956 32.500 -0.055 0.000 1.039 86 K HN 0.410 nan 8.250 nan 0.000 0.470 87 V N 0.351 120.207 119.914 -0.097 0.000 2.841 87 V HA 0.380 4.494 4.120 -0.010 0.000 0.310 87 V C -0.733 175.401 176.094 0.067 0.000 1.090 87 V CA -1.405 60.886 62.300 -0.016 0.000 0.930 87 V CB 1.560 33.418 31.823 0.058 0.000 1.014 87 V HN 0.638 nan 8.190 nan 0.000 0.425 88 L N 2.998 124.295 121.223 0.122 0.000 2.500 88 L HA 0.479 4.813 4.340 -0.010 0.000 0.272 88 L C 0.118 177.146 176.870 0.264 0.000 1.149 88 L CA 0.779 55.796 54.840 0.295 0.000 0.897 88 L CB 0.679 42.877 42.059 0.232 0.000 1.178 88 L HN 0.976 nan 8.230 nan 0.000 0.473 89 Q N 3.196 123.175 119.800 0.298 0.000 2.347 89 Q HA 0.439 4.773 4.340 -0.010 0.000 0.262 89 Q C 0.731 176.859 176.000 0.214 0.000 0.980 89 Q CA 0.307 56.263 55.803 0.256 0.000 0.867 89 Q CB 1.815 30.751 28.738 0.329 0.000 1.242 89 Q HN 0.728 nan 8.270 nan 0.000 0.453 90 G N 2.594 111.511 108.800 0.196 0.000 2.744 90 G HA2 -0.075 3.879 3.960 -0.010 0.000 0.211 90 G HA3 -0.075 3.879 3.960 -0.010 0.000 0.211 90 G C 0.448 175.444 174.900 0.159 0.000 1.143 90 G CA 0.129 45.333 45.100 0.174 0.000 0.788 90 G HN 0.753 nan 8.290 nan 0.000 0.534 91 K N -0.927 119.569 120.400 0.160 0.000 3.553 91 K HA -0.317 3.997 4.320 -0.010 0.000 0.280 91 K C 1.914 178.567 176.600 0.088 0.000 1.061 91 K CA 1.388 57.737 56.287 0.102 0.000 1.101 91 K CB -1.877 30.651 32.500 0.046 0.000 1.421 91 K HN 0.580 nan 8.250 nan 0.000 0.440 92 A N -0.315 122.589 122.820 0.139 0.000 2.172 92 A HA 0.215 4.529 4.320 -0.010 0.000 0.216 92 A C 0.672 178.175 177.584 -0.134 0.000 1.154 92 A CA 1.011 53.077 52.037 0.049 0.000 0.701 92 A CB -0.111 18.999 19.000 0.183 0.000 0.789 92 A HN 0.209 nan 8.150 nan 0.000 0.465 93 F N -2.168 117.810 119.950 0.046 0.000 2.726 93 F HA 0.478 4.999 4.527 -0.010 0.000 0.324 93 F C -0.021 175.809 175.800 0.050 0.000 1.140 93 F CA -1.081 56.945 58.000 0.044 0.000 0.964 93 F CB 1.078 40.107 39.000 0.047 0.000 1.399 93 F HN -0.399 nan 8.300 nan 0.000 0.491 94 K N 1.535 122.097 120.400 0.270 0.000 2.185 94 K HA 0.183 4.497 4.320 -0.010 0.000 0.269 94 K C -0.679 176.005 176.600 0.140 0.000 0.987 94 K CA -0.507 55.876 56.287 0.161 0.000 0.865 94 K CB 1.209 33.774 32.500 0.109 0.000 1.090 94 K HN 0.514 nan 8.250 nan 0.000 0.450 95 N N 3.348 122.111 118.700 0.105 0.000 2.427 95 N HA -0.050 4.684 4.740 -0.010 0.000 0.269 95 N C 1.061 176.564 175.510 -0.012 0.000 1.235 95 N CA 0.360 53.439 53.050 0.047 0.000 0.934 95 N CB 0.431 38.940 38.487 0.035 0.000 1.121 95 N HN 0.519 nan 8.380 nan 0.000 0.480 96 R N 3.405 123.892 120.500 -0.022 0.000 2.105 96 R HA -0.160 4.174 4.340 -0.010 0.000 0.239 96 R C 1.558 177.810 176.300 -0.080 0.000 1.135 96 R CA 1.465 57.538 56.100 -0.045 0.000 0.967 96 R CB 0.050 30.321 30.300 -0.048 0.000 0.861 96 R HN 0.692 nan 8.270 nan 0.000 0.442 97 E N 0.156 120.296 120.200 -0.100 0.000 2.047 97 E HA -0.205 4.139 4.350 -0.010 0.000 0.191 97 E C 2.000 178.509 176.600 -0.152 0.000 0.987 97 E CA 1.083 57.417 56.400 -0.110 0.000 0.799 97 E CB -0.065 29.565 29.700 -0.118 0.000 0.752 97 E HN 0.263 nan 8.360 nan 0.000 0.449 98 L N 1.273 122.392 121.223 -0.172 0.000 2.042 98 L HA -0.226 4.108 4.340 -0.010 0.000 0.210 98 L C 2.188 178.903 176.870 -0.258 0.000 1.076 98 L CA 1.750 56.430 54.840 -0.267 0.000 0.749 98 L CB -0.433 41.437 42.059 -0.316 0.000 0.893 98 L HN 0.123 nan 8.230 nan 0.000 0.432 99 Q N -0.395 119.302 119.800 -0.173 0.000 2.170 99 Q HA -0.119 4.215 4.340 -0.010 0.000 0.203 99 Q C 2.362 178.268 176.000 -0.157 0.000 0.976 99 Q CA 1.875 57.596 55.803 -0.138 0.000 0.858 99 Q CB -0.310 28.385 28.738 -0.072 0.000 0.907 99 Q HN 0.618 nan 8.270 nan 0.000 0.433 100 I N -0.229 120.235 120.570 -0.176 0.000 2.277 100 I HA -0.187 3.977 4.170 -0.010 0.000 0.243 100 I C 2.190 178.107 176.117 -0.332 0.000 1.094 100 I CA 0.588 61.752 61.300 -0.225 0.000 1.393 100 I CB -0.190 37.704 38.000 -0.177 0.000 1.078 100 I HN 0.163 nan 8.210 nan 0.000 0.417 101 M N 0.249 119.642 119.600 -0.344 0.000 2.149 101 M HA -0.203 4.271 4.480 -0.010 0.000 0.261 101 M C 2.323 178.455 176.300 -0.280 0.000 1.064 101 M CA 1.760 56.835 55.300 -0.375 0.000 1.102 101 M CB -0.980 31.436 32.600 -0.306 0.000 1.369 101 M HN 0.238 nan 8.290 nan 0.000 0.408 102 R N -0.012 120.344 120.500 -0.240 0.000 2.148 102 R HA -0.087 4.247 4.340 -0.010 0.000 0.223 102 R C 2.054 178.273 176.300 -0.136 0.000 1.088 102 R CA 0.787 56.788 56.100 -0.164 0.000 0.985 102 R CB -0.239 29.971 30.300 -0.150 0.000 0.880 102 R HN 0.362 nan 8.270 nan 0.000 0.451 103 K N 0.877 121.161 120.400 -0.193 0.000 2.444 103 K HA 0.085 4.399 4.320 -0.010 0.000 0.193 103 K C -0.178 176.233 176.600 -0.314 0.000 1.024 103 K CA 0.163 56.322 56.287 -0.213 0.000 1.077 103 K CB 0.299 32.647 32.500 -0.254 0.000 0.833 103 K HN 0.047 nan 8.250 nan 0.000 0.517 104 L N 1.116 122.182 121.223 -0.262 0.000 2.317 104 L HA 0.312 4.646 4.340 -0.010 0.000 0.281 104 L C -1.018 175.837 176.870 -0.025 0.000 1.024 104 L CA -0.841 53.909 54.840 -0.151 0.000 0.810 104 L CB 1.617 43.535 42.059 -0.235 0.000 1.240 104 L HN -0.034 nan 8.230 nan 0.000 0.427 105 D N 1.375 121.833 120.400 0.096 0.000 2.411 105 D HA 0.288 4.922 4.640 -0.010 0.000 0.239 105 D C -1.216 174.998 176.300 -0.143 0.000 1.307 105 D CA -0.245 53.749 54.000 -0.011 0.000 0.930 105 D CB 0.588 41.404 40.800 0.026 0.000 1.395 105 D HN 0.537 nan 8.370 nan 0.000 0.536 106 H N 1.425 120.292 119.070 -0.338 0.000 2.894 106 H HA 0.326 4.876 4.556 -0.010 0.000 0.367 106 H C 0.332 175.496 175.328 -0.275 0.000 1.144 106 H CA -0.698 55.061 56.048 -0.482 0.000 1.180 106 H CB 1.544 30.802 29.762 -0.840 0.000 1.758 106 H HN 0.282 nan 8.280 nan 0.000 0.541 107 C N 2.360 121.352 119.300 -0.513 0.000 2.449 107 C HA -0.002 4.452 4.460 -0.010 0.000 0.283 107 C C 1.160 176.086 174.990 -0.107 0.000 1.453 107 C CA 0.647 59.501 59.018 -0.274 0.000 1.779 107 C CB -0.881 26.673 27.740 -0.311 0.000 1.779 107 C HN 0.662 nan 8.230 nan 0.000 0.546 108 N N 0.458 119.222 118.700 0.108 0.000 2.273 108 N HA 0.348 5.082 4.740 -0.010 0.000 0.231 108 N C -0.390 175.170 175.510 0.084 0.000 1.134 108 N CA 0.351 53.469 53.050 0.114 0.000 0.856 108 N CB 0.537 39.104 38.487 0.134 0.000 1.068 108 N HN 0.472 nan 8.380 nan 0.000 0.510 109 I N 0.537 121.152 120.570 0.076 0.000 2.533 109 I HA 0.167 4.331 4.170 -0.010 0.000 0.290 109 I C -0.025 176.115 176.117 0.039 0.000 1.056 109 I CA -0.998 60.352 61.300 0.084 0.000 1.057 109 I CB 3.043 41.095 38.000 0.087 0.000 1.240 109 I HN -0.292 nan 8.210 nan 0.000 0.423 110 V N 7.429 127.385 119.914 0.070 0.000 2.617 110 V HA 0.084 4.198 4.120 -0.010 0.000 0.304 110 V C 0.412 176.496 176.094 -0.016 0.000 1.040 110 V CA 0.155 62.470 62.300 0.025 0.000 1.149 110 V CB 0.504 32.357 31.823 0.049 0.000 0.914 110 V HN 0.874 nan 8.190 nan 0.000 0.487 111 R N 5.556 126.034 120.500 -0.037 0.000 2.428 111 R HA 0.574 4.908 4.340 -0.010 0.000 0.294 111 R C -0.788 175.476 176.300 -0.060 0.000 1.000 111 R CA -0.902 55.159 56.100 -0.064 0.000 0.960 111 R CB 1.267 31.525 30.300 -0.070 0.000 1.076 111 R HN 0.605 nan 8.270 nan 0.000 0.475 112 L N 3.981 125.156 121.223 -0.079 0.000 2.295 112 L HA 0.267 4.601 4.340 -0.010 0.000 0.288 112 L C 0.858 177.682 176.870 -0.077 0.000 1.079 112 L CA 0.165 54.973 54.840 -0.054 0.000 0.830 112 L CB 0.647 42.664 42.059 -0.070 0.000 1.200 112 L HN 0.770 nan 8.230 nan 0.000 0.438 113 R N 3.536 123.975 120.500 -0.102 0.000 2.057 113 R HA 0.083 4.417 4.340 -0.010 0.000 0.229 113 R C -0.372 175.564 176.300 -0.606 0.000 1.136 113 R CA 1.509 57.396 56.100 -0.355 0.000 0.952 113 R CB 0.043 30.176 30.300 -0.278 0.000 0.848 113 R HN 0.594 nan 8.270 nan 0.000 0.430 114 Y N -2.066 118.328 120.300 0.157 0.000 2.829 114 Y HA 0.424 4.968 4.550 -0.010 0.000 0.322 114 Y C -1.048 175.041 175.900 0.314 0.000 1.357 114 Y CA -1.576 56.641 58.100 0.194 0.000 1.081 114 Y CB 1.634 40.186 38.460 0.153 0.000 1.339 114 Y HN -0.049 nan 8.280 nan 0.000 0.469 115 F N 0.455 120.589 119.950 0.307 0.000 2.669 115 F HA 0.707 5.228 4.527 -0.010 0.000 0.315 115 F C -2.059 173.839 175.800 0.164 0.000 1.109 115 F CA -1.583 56.470 58.000 0.089 0.000 1.028 115 F CB 0.764 39.737 39.000 -0.045 0.000 1.287 115 F HN 0.395 nan 8.300 nan 0.000 0.452 116 F N 0.694 120.617 119.950 -0.045 0.000 2.754 116 F HA 0.866 5.387 4.527 -0.010 0.000 0.320 116 F C -2.156 173.552 175.800 -0.152 0.000 1.156 116 F CA -1.982 55.963 58.000 -0.091 0.000 0.950 116 F CB 1.198 40.186 39.000 -0.020 0.000 1.388 116 F HN 0.490 nan 8.300 nan 0.000 0.485 117 Y N 0.450 120.943 120.300 0.322 0.000 2.549 117 Y HA 0.709 5.253 4.550 -0.010 0.000 0.339 117 Y C -0.296 175.785 175.900 0.301 0.000 1.053 117 Y CA -0.814 57.416 58.100 0.216 0.000 1.105 117 Y CB 2.328 40.888 38.460 0.167 0.000 1.258 117 Y HN 0.788 nan 8.280 nan 0.000 0.478 118 S N -0.455 115.470 115.700 0.375 0.000 2.605 118 S HA 0.400 4.864 4.470 -0.010 0.000 0.279 118 S C -1.063 173.627 174.600 0.150 0.000 1.166 118 S CA -1.120 57.250 58.200 0.282 0.000 0.975 118 S CB 0.388 63.798 63.200 0.350 0.000 1.111 118 S HN 0.749 nan 8.310 nan 0.000 0.465 119 S N 2.576 118.307 115.700 0.052 0.000 2.560 119 S HA 0.568 5.032 4.470 -0.010 0.000 0.284 119 S C 0.977 175.463 174.600 -0.189 0.000 1.327 119 S CA -0.004 58.138 58.200 -0.098 0.000 1.055 119 S CB 0.708 63.876 63.200 -0.054 0.000 0.868 119 S HN 1.290 nan 8.310 nan 0.000 0.506 120 G N 1.126 109.619 108.800 -0.511 0.000 3.223 120 G HA2 0.603 4.557 3.960 -0.010 0.000 0.198 120 G HA3 0.603 4.557 3.960 -0.010 0.000 0.198 120 G C -0.234 174.574 174.900 -0.154 0.000 1.980 120 G CA -0.016 44.823 45.100 -0.435 0.000 0.828 120 G HN 0.726 nan 8.290 nan 0.000 0.680 121 E N -4.009 116.124 120.200 -0.112 0.000 2.000 121 E HA 0.394 4.738 4.350 -0.010 0.000 0.219 121 E C -0.010 176.595 176.600 0.009 0.000 1.483 121 E CA -0.273 56.115 56.400 -0.020 0.000 0.979 121 E CB 0.611 30.332 29.700 0.036 0.000 1.735 121 E HN 0.233 nan 8.360 nan 0.000 0.555 122 K N -0.191 120.226 120.400 0.028 0.000 3.595 122 K HA -0.250 4.064 4.320 -0.010 0.000 0.284 122 K C 0.073 176.685 176.600 0.020 0.000 1.150 122 K CA 2.497 58.804 56.287 0.034 0.000 1.056 122 K CB -0.889 31.646 32.500 0.059 0.000 1.354 122 K HN 0.345 nan 8.250 nan 0.000 0.448 123 K N -0.230 120.173 120.400 0.004 0.000 2.657 123 K HA 0.003 4.317 4.320 -0.010 0.000 0.126 123 K C -1.418 175.170 176.600 -0.020 0.000 1.333 123 K CA 0.547 56.834 56.287 -0.000 0.000 1.072 123 K CB 0.271 32.778 32.500 0.011 0.000 1.240 123 K HN 0.275 nan 8.250 nan 0.000 0.388 124 D N 2.292 122.668 120.400 -0.041 0.000 2.812 124 D HA -0.153 4.481 4.640 -0.010 0.000 0.237 124 D C -0.503 175.741 176.300 -0.095 0.000 1.162 124 D CA 1.275 55.235 54.000 -0.068 0.000 0.740 124 D CB -0.192 40.585 40.800 -0.038 0.000 1.000 124 D HN 0.340 nan 8.370 nan 0.000 0.416 125 E N -0.424 119.673 120.200 -0.171 0.000 2.314 125 E HA 0.426 4.770 4.350 -0.010 0.000 0.262 125 E C 0.531 176.958 176.600 -0.288 0.000 1.093 125 E CA -0.710 55.580 56.400 -0.184 0.000 0.908 125 E CB 1.511 31.120 29.700 -0.152 0.000 1.091 125 E HN -0.014 nan 8.360 nan 0.000 0.425 126 V N 2.621 122.475 119.914 -0.101 0.000 2.370 126 V HA 0.217 4.331 4.120 -0.010 0.000 0.279 126 V C -0.456 175.755 176.094 0.196 0.000 1.029 126 V CA -0.487 61.823 62.300 0.017 0.000 0.870 126 V CB -0.061 31.826 31.823 0.106 0.000 0.984 126 V HN 0.473 nan 8.190 nan 0.000 0.451 127 Y N 4.436 124.840 120.300 0.173 0.000 2.342 127 Y HA 0.534 5.078 4.550 -0.010 0.000 0.334 127 Y C -0.001 175.940 175.900 0.069 0.000 1.067 127 Y CA -1.133 57.038 58.100 0.119 0.000 1.128 127 Y CB 2.059 40.568 38.460 0.083 0.000 1.200 127 Y HN 0.479 nan 8.280 nan 0.000 0.464 128 L N 4.883 126.189 121.223 0.138 0.000 2.262 128 L HA 0.407 4.741 4.340 -0.010 0.000 0.288 128 L C -1.301 175.408 176.870 -0.268 0.000 1.035 128 L CA -0.572 54.145 54.840 -0.205 0.000 0.820 128 L CB 0.230 42.210 42.059 -0.131 0.000 1.204 128 L HN 0.505 nan 8.230 nan 0.000 0.424 129 N N 5.823 124.213 118.700 -0.516 0.000 2.422 129 N HA 0.523 5.257 4.740 -0.010 0.000 0.266 129 N C -1.229 174.028 175.510 -0.421 0.000 1.007 129 N CA -0.243 52.455 53.050 -0.588 0.000 0.941 129 N CB 1.369 39.095 38.487 -1.268 0.000 1.115 129 N HN 0.535 nan 8.380 nan 0.000 0.492 130 L N 2.030 123.137 121.223 -0.193 0.000 2.276 130 L HA 0.437 4.771 4.340 -0.010 0.000 0.286 130 L C -0.546 176.329 176.870 0.008 0.000 1.024 130 L CA -1.083 53.723 54.840 -0.058 0.000 0.826 130 L CB 1.146 43.168 42.059 -0.062 0.000 1.211 130 L HN 0.238 nan 8.230 nan 0.000 0.422 131 V N 5.729 125.706 119.914 0.106 0.000 2.322 131 V HA 0.261 4.375 4.120 -0.010 0.000 0.258 131 V C 0.366 176.527 176.094 0.111 0.000 1.074 131 V CA -0.096 62.294 62.300 0.150 0.000 0.909 131 V CB 0.503 32.516 31.823 0.317 0.000 1.090 131 V HN 0.520 nan 8.190 nan 0.000 0.486 132 L N 2.903 124.170 121.223 0.073 0.000 2.358 132 L HA 0.589 4.923 4.340 -0.010 0.000 0.268 132 L C 0.450 177.362 176.870 0.070 0.000 1.032 132 L CA -0.814 54.056 54.840 0.051 0.000 0.805 132 L CB 0.921 43.002 42.059 0.038 0.000 1.253 132 L HN 0.360 nan 8.230 nan 0.000 0.452 133 D N -0.101 120.327 120.400 0.047 0.000 2.399 133 D HA 0.008 4.642 4.640 -0.010 0.000 0.241 133 D C -1.010 175.347 176.300 0.096 0.000 1.133 133 D CA 0.296 54.336 54.000 0.065 0.000 0.890 133 D CB 0.819 41.633 40.800 0.024 0.000 1.201 133 D HN 0.262 nan 8.370 nan 0.000 0.432 134 Y N 1.882 122.183 120.300 0.002 0.000 2.341 134 Y HA 0.349 4.893 4.550 -0.010 0.000 0.340 134 Y C -0.811 175.085 175.900 -0.007 0.000 0.997 134 Y CA -0.495 57.605 58.100 -0.001 0.000 1.149 134 Y CB 0.723 39.185 38.460 0.004 0.000 1.171 134 Y HN -0.010 nan 8.280 nan 0.000 0.494 135 V N 9.621 129.173 119.914 -0.604 0.000 2.495 135 V HA 0.294 4.408 4.120 -0.010 0.000 0.298 135 V C -1.704 174.001 176.094 -0.649 0.000 1.031 135 V CA -1.688 60.346 62.300 -0.443 0.000 0.871 135 V CB 1.523 33.193 31.823 -0.255 0.000 0.988 135 V HN 0.733 nan 8.190 nan 0.000 0.432 136 P HA -0.099 nan 4.420 nan 0.000 0.202 136 P C 0.390 177.586 177.300 -0.173 0.000 1.121 136 P CA 1.163 64.145 63.100 -0.197 0.000 0.939 136 P CB 0.240 31.904 31.700 -0.059 0.000 0.761 137 E N -0.973 119.147 120.200 -0.134 0.000 2.292 137 E HA 0.382 4.726 4.350 -0.010 0.000 0.258 137 E C 0.138 176.658 176.600 -0.134 0.000 1.115 137 E CA 0.034 56.368 56.400 -0.109 0.000 0.929 137 E CB 0.663 30.306 29.700 -0.095 0.000 1.161 137 E HN 0.209 nan 8.360 nan 0.000 0.453 138 T N -3.855 110.641 114.554 -0.096 0.000 2.896 138 T HA 0.284 4.628 4.350 -0.010 0.000 0.297 138 T C 0.970 175.610 174.700 -0.099 0.000 1.108 138 T CA -0.763 61.275 62.100 -0.103 0.000 1.004 138 T CB 0.958 69.806 68.868 -0.034 0.000 1.159 138 T HN 0.016 nan 8.240 nan 0.000 0.499 139 V N 1.176 120.999 119.914 -0.152 0.000 2.469 139 V HA -0.130 3.984 4.120 -0.010 0.000 0.251 139 V C 2.024 178.109 176.094 -0.016 0.000 1.064 139 V CA 2.081 64.296 62.300 -0.142 0.000 1.066 139 V CB -1.320 30.401 31.823 -0.169 0.000 0.667 139 V HN 0.900 nan 8.190 nan 0.000 0.461 140 Y N 1.211 121.464 120.300 -0.079 0.000 2.089 140 Y HA -0.233 4.311 4.550 -0.010 0.000 0.282 140 Y C 2.761 178.670 175.900 0.015 0.000 1.139 140 Y CA 1.879 59.966 58.100 -0.023 0.000 1.123 140 Y CB -0.260 38.181 38.460 -0.032 0.000 0.980 140 Y HN 0.049 nan 8.280 nan 0.000 0.493 141 R N -0.498 120.034 120.500 0.054 0.000 2.081 141 R HA -0.156 4.178 4.340 -0.010 0.000 0.235 141 R C 2.203 178.494 176.300 -0.015 0.000 1.131 141 R CA 1.713 57.809 56.100 -0.005 0.000 0.960 141 R CB -0.796 29.548 30.300 0.074 0.000 0.856 141 R HN 0.311 nan 8.270 nan 0.000 0.436 142 V N 1.036 120.952 119.914 0.004 0.000 2.261 142 V HA -0.270 3.844 4.120 -0.010 0.000 0.246 142 V C 2.514 178.714 176.094 0.175 0.000 1.047 142 V CA 2.036 64.385 62.300 0.081 0.000 1.015 142 V CB -0.829 31.017 31.823 0.038 0.000 0.642 142 V HN 0.416 nan 8.190 nan 0.000 0.446 143 A N -0.202 122.650 122.820 0.053 0.000 1.940 143 A HA -0.301 4.013 4.320 -0.010 0.000 0.219 143 A C 2.406 180.018 177.584 0.046 0.000 1.176 143 A CA 2.296 54.361 52.037 0.047 0.000 0.631 143 A CB -0.624 18.366 19.000 -0.016 0.000 0.814 143 A HN 0.504 nan 8.150 nan 0.000 0.446 144 R N -1.517 118.931 120.500 -0.087 0.000 2.092 144 R HA -0.185 4.149 4.340 -0.010 0.000 0.231 144 R C 2.123 178.432 176.300 0.016 0.000 1.119 144 R CA 1.731 57.766 56.100 -0.108 0.000 0.970 144 R CB -0.437 29.696 30.300 -0.278 0.000 0.864 144 R HN 0.800 nan 8.270 nan 0.000 0.440 145 H N -0.819 118.243 119.070 -0.013 0.000 2.290 145 H HA -0.191 4.359 4.556 -0.010 0.000 0.298 145 H C 1.402 176.697 175.328 -0.054 0.000 1.087 145 H CA 2.469 58.493 56.048 -0.040 0.000 1.291 145 H CB -0.237 29.492 29.762 -0.055 0.000 1.369 145 H HN 0.245 nan 8.280 nan 0.000 0.492 146 Y N -0.385 119.961 120.300 0.076 0.000 2.200 146 Y HA -0.157 4.387 4.550 -0.010 0.000 0.290 146 Y C 3.234 179.111 175.900 -0.037 0.000 1.137 146 Y CA 1.322 59.434 58.100 0.021 0.000 1.163 146 Y CB -0.746 37.759 38.460 0.076 0.000 0.988 146 Y HN 0.254 nan 8.280 nan 0.000 0.518 147 S N 0.662 116.440 115.700 0.129 0.000 2.353 147 S HA -0.198 4.266 4.470 -0.010 0.000 0.222 147 S C 1.656 176.255 174.600 -0.001 0.000 1.035 147 S CA 1.282 59.513 58.200 0.053 0.000 1.025 147 S CB -0.306 62.910 63.200 0.027 0.000 0.902 147 S HN 0.542 nan 8.310 nan 0.000 0.440 148 R N 0.449 120.926 120.500 -0.040 0.000 3.732 148 R HA 0.471 4.805 4.340 -0.010 0.000 0.258 148 R C 0.254 176.487 176.300 -0.113 0.000 1.661 148 R CA 0.542 56.605 56.100 -0.062 0.000 1.424 148 R CB -0.224 30.041 30.300 -0.058 0.000 1.308 148 R HN 0.266 nan 8.270 nan 0.000 0.634 149 A N 1.101 123.856 122.820 -0.109 0.000 2.665 149 A HA 0.187 4.501 4.320 -0.010 0.000 0.268 149 A C -0.196 177.347 177.584 -0.069 0.000 1.044 149 A CA -0.598 51.350 52.037 -0.148 0.000 0.993 149 A CB 0.379 19.198 19.000 -0.302 0.000 1.229 149 A HN 0.246 nan 8.150 nan 0.000 0.576 150 K N 0.201 120.585 120.400 -0.028 0.000 3.077 150 K HA -0.197 4.117 4.320 -0.010 0.000 0.264 150 K C -0.249 176.370 176.600 0.033 0.000 1.008 150 K CA 1.374 57.662 56.287 0.003 0.000 0.740 150 K CB -2.188 30.308 32.500 -0.006 0.000 1.273 150 K HN 0.854 nan 8.250 nan 0.000 0.477 151 Q N -0.928 118.915 119.800 0.072 0.000 2.615 151 Q HA 0.518 4.852 4.340 -0.010 0.000 0.298 151 Q C -0.316 175.804 176.000 0.200 0.000 1.023 151 Q CA -0.877 55.011 55.803 0.142 0.000 0.768 151 Q CB 2.182 31.031 28.738 0.184 0.000 1.500 151 Q HN 0.275 nan 8.270 nan 0.000 0.441 152 T N -1.326 113.343 114.554 0.192 0.000 2.863 152 T HA 0.530 4.874 4.350 -0.010 0.000 0.285 152 T C -0.605 174.073 174.700 -0.036 0.000 1.009 152 T CA -0.841 61.312 62.100 0.089 0.000 0.989 152 T CB 1.156 70.053 68.868 0.047 0.000 1.004 152 T HN 0.434 nan 8.240 nan 0.000 0.455 153 L N 3.321 124.343 121.223 -0.335 0.000 2.499 153 L HA 0.343 4.677 4.340 -0.010 0.000 0.273 153 L C -2.385 174.372 176.870 -0.190 0.000 1.195 153 L CA -1.233 53.223 54.840 -0.640 0.000 0.882 153 L CB -0.344 41.395 42.059 -0.532 0.000 1.133 153 L HN 0.454 nan 8.230 nan 0.000 0.483 154 P HA -0.046 nan 4.420 nan 0.000 0.262 154 P C 0.943 178.220 177.300 -0.038 0.000 1.182 154 P CA -0.088 63.025 63.100 0.022 0.000 0.761 154 P CB 0.526 32.289 31.700 0.105 0.000 0.795 155 V N 4.194 124.078 119.914 -0.050 0.000 2.439 155 V HA -0.275 3.839 4.120 -0.010 0.000 0.253 155 V C 2.075 178.090 176.094 -0.132 0.000 1.074 155 V CA 1.830 64.103 62.300 -0.044 0.000 1.076 155 V CB -1.060 30.752 31.823 -0.019 0.000 0.664 155 V HN 0.594 nan 8.190 nan 0.000 0.461 156 I N -0.537 119.894 120.570 -0.232 0.000 2.208 156 I HA -0.247 3.917 4.170 -0.010 0.000 0.245 156 I C 2.186 178.047 176.117 -0.427 0.000 1.097 156 I CA 1.853 62.939 61.300 -0.357 0.000 1.363 156 I CB -0.430 37.289 38.000 -0.468 0.000 1.051 156 I HN 0.319 nan 8.210 nan 0.000 0.413 157 Y N -0.352 119.755 120.300 -0.321 0.000 2.314 157 Y HA -0.081 4.463 4.550 -0.010 0.000 0.293 157 Y C 2.550 178.060 175.900 -0.650 0.000 1.129 157 Y CA 1.381 59.094 58.100 -0.645 0.000 1.201 157 Y CB -1.038 37.028 38.460 -0.656 0.000 0.999 157 Y HN -0.001 nan 8.280 nan 0.000 0.541 158 V N 0.172 120.005 119.914 -0.135 0.000 2.343 158 V HA -0.299 3.815 4.120 -0.010 0.000 0.247 158 V C 2.115 178.311 176.094 0.170 0.000 1.051 158 V CA 1.883 64.207 62.300 0.041 0.000 1.036 158 V CB -0.522 31.371 31.823 0.117 0.000 0.654 158 V HN 0.350 nan 8.190 nan 0.000 0.451 159 K N -0.164 120.274 120.400 0.064 0.000 2.001 159 K HA -0.089 4.225 4.320 -0.010 0.000 0.208 159 K C 2.181 178.923 176.600 0.236 0.000 1.048 159 K CA 1.343 57.718 56.287 0.146 0.000 0.932 159 K CB -0.364 32.005 32.500 -0.219 0.000 0.715 159 K HN 0.299 nan 8.250 nan 0.000 0.437 160 L N 0.176 121.396 121.223 -0.005 0.000 2.012 160 L HA -0.247 4.087 4.340 -0.010 0.000 0.210 160 L C 2.525 179.513 176.870 0.197 0.000 1.073 160 L CA 1.344 56.191 54.840 0.013 0.000 0.748 160 L CB -0.475 41.533 42.059 -0.085 0.000 0.891 160 L HN 0.210 nan 8.230 nan 0.000 0.431 161 Y N -1.294 119.067 120.300 0.102 0.000 2.163 161 Y HA -0.218 4.326 4.550 -0.010 0.000 0.288 161 Y C 2.605 178.508 175.900 0.004 0.000 1.136 161 Y CA 0.726 58.850 58.100 0.040 0.000 1.147 161 Y CB -0.797 37.678 38.460 0.026 0.000 0.987 161 Y HN 0.127 nan 8.280 nan 0.000 0.509 162 M N -1.308 118.450 119.600 0.264 0.000 2.117 162 M HA -0.236 4.238 4.480 -0.010 0.000 0.262 162 M C 2.191 178.476 176.300 -0.026 0.000 1.065 162 M CA 1.328 56.700 55.300 0.119 0.000 1.114 162 M CB -1.751 31.129 32.600 0.467 0.000 1.361 162 M HN 0.369 nan 8.290 nan 0.000 0.408 163 Y N 1.468 121.655 120.300 -0.188 0.000 2.128 163 Y HA -0.275 4.269 4.550 -0.010 0.000 0.284 163 Y C 2.415 178.185 175.900 -0.216 0.000 1.154 163 Y CA 2.026 59.802 58.100 -0.540 0.000 1.149 163 Y CB -0.273 37.771 38.460 -0.694 0.000 0.976 163 Y HN 0.343 nan 8.280 nan 0.000 0.505 164 Q N -0.666 119.137 119.800 0.005 0.000 2.119 164 Q HA -0.171 4.163 4.340 -0.010 0.000 0.201 164 Q C 2.167 178.073 176.000 -0.158 0.000 0.972 164 Q CA 1.452 57.219 55.803 -0.060 0.000 0.847 164 Q CB -0.306 28.450 28.738 0.029 0.000 0.903 164 Q HN 0.507 nan 8.270 nan 0.000 0.433 165 L N -0.213 120.880 121.223 -0.216 0.000 2.046 165 L HA -0.127 4.207 4.340 -0.010 0.000 0.208 165 L C 1.702 178.375 176.870 -0.329 0.000 1.077 165 L CA 1.727 56.378 54.840 -0.314 0.000 0.747 165 L CB -0.476 41.325 42.059 -0.430 0.000 0.896 165 L HN 0.058 nan 8.230 nan 0.000 0.432 166 F N 0.013 119.858 119.950 -0.174 0.000 2.234 166 F HA -0.062 4.459 4.527 -0.010 0.000 0.299 166 F C 2.646 178.315 175.800 -0.218 0.000 1.087 166 F CA 1.063 58.953 58.000 -0.183 0.000 1.340 166 F CB -0.671 38.227 39.000 -0.171 0.000 1.031 166 F HN 0.068 nan 8.300 nan 0.000 0.500 167 R N 0.070 120.485 120.500 -0.141 0.000 2.062 167 R HA -0.136 4.198 4.340 -0.010 0.000 0.231 167 R C 2.565 178.752 176.300 -0.189 0.000 1.136 167 R CA 1.712 57.728 56.100 -0.140 0.000 0.948 167 R CB -0.685 29.494 30.300 -0.202 0.000 0.845 167 R HN 0.365 nan 8.270 nan 0.000 0.430 168 S N 0.765 116.319 115.700 -0.242 0.000 2.383 168 S HA -0.142 4.322 4.470 -0.010 0.000 0.229 168 S C 1.952 176.465 174.600 -0.144 0.000 1.030 168 S CA 0.969 58.994 58.200 -0.292 0.000 1.002 168 S CB -0.281 62.823 63.200 -0.160 0.000 0.829 168 S HN 0.086 nan 8.310 nan 0.000 0.467 169 L N 2.035 123.161 121.223 -0.162 0.000 2.056 169 L HA 0.246 4.580 4.340 -0.010 0.000 0.207 169 L C 3.003 179.678 176.870 -0.324 0.000 1.078 169 L CA 1.424 56.083 54.840 -0.302 0.000 0.749 169 L CB -1.560 40.358 42.059 -0.234 0.000 0.901 169 L HN 0.438 nan 8.230 nan 0.000 0.433 170 A N -1.707 121.063 122.820 -0.083 0.000 1.940 170 A HA -0.300 4.014 4.320 -0.010 0.000 0.219 170 A C 2.314 179.967 177.584 0.115 0.000 1.176 170 A CA 1.845 53.909 52.037 0.044 0.000 0.631 170 A CB -0.966 18.103 19.000 0.116 0.000 0.814 170 A HN 0.518 nan 8.150 nan 0.000 0.446 171 Y N 1.156 121.425 120.300 -0.052 0.000 2.092 171 Y HA -0.189 4.355 4.550 -0.010 0.000 0.282 171 Y C 2.205 178.230 175.900 0.209 0.000 1.126 171 Y CA 2.140 60.259 58.100 0.032 0.000 1.111 171 Y CB -0.280 38.037 38.460 -0.238 0.000 0.987 171 Y HN 0.383 nan 8.280 nan 0.000 0.489 172 I N -2.117 118.505 120.570 0.087 0.000 2.361 172 I HA -0.270 3.894 4.170 -0.010 0.000 0.251 172 I C 1.926 178.194 176.117 0.251 0.000 1.133 172 I CA 1.899 63.250 61.300 0.086 0.000 1.413 172 I CB -0.959 37.164 38.000 0.205 0.000 1.073 172 I HN 0.306 nan 8.210 nan 0.000 0.424 173 H N 1.476 120.616 119.070 0.116 0.000 2.423 173 H HA -0.104 4.446 4.556 -0.010 0.000 0.297 173 H C 2.648 178.015 175.328 0.065 0.000 1.075 173 H CA 1.201 57.308 56.048 0.098 0.000 1.342 173 H CB 0.118 29.937 29.762 0.094 0.000 1.395 173 H HN 0.577 nan 8.280 nan 0.000 0.530 174 S N 0.533 116.325 115.700 0.154 0.000 2.442 174 S HA -0.148 4.316 4.470 -0.010 0.000 0.236 174 S C 1.464 175.984 174.600 -0.133 0.000 1.007 174 S CA 0.912 59.100 58.200 -0.019 0.000 0.965 174 S CB -0.487 62.649 63.200 -0.106 0.000 0.773 174 S HN 0.254 nan 8.310 nan 0.000 0.504 175 F N 1.812 121.703 119.950 -0.098 0.000 2.765 175 F HA 0.403 4.924 4.527 -0.010 0.000 0.302 175 F C 2.050 177.824 175.800 -0.044 0.000 1.111 175 F CA 0.120 58.061 58.000 -0.097 0.000 1.359 175 F CB -0.095 38.812 39.000 -0.155 0.000 1.097 175 F HN 0.407 nan 8.300 nan 0.000 0.577 176 G N 0.896 109.780 108.800 0.141 0.000 2.176 176 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.253 176 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.253 176 G C 0.292 175.244 174.900 0.088 0.000 0.979 176 G CA -0.150 44.997 45.100 0.078 0.000 0.641 176 G HN 0.277 nan 8.290 nan 0.000 0.530 177 I N 0.804 121.464 120.570 0.150 0.000 2.395 177 I HA 0.417 4.581 4.170 -0.010 0.000 0.289 177 I C 0.710 176.960 176.117 0.222 0.000 1.023 177 I CA -0.669 60.717 61.300 0.145 0.000 1.350 177 I CB 1.383 39.455 38.000 0.119 0.000 1.409 177 I HN 0.212 nan 8.210 nan 0.000 0.507 178 C N 6.657 126.055 119.300 0.164 0.000 2.322 178 C HA 0.280 4.734 4.460 -0.010 0.000 0.324 178 C C 1.719 176.823 174.990 0.189 0.000 1.284 178 C CA -0.444 58.692 59.018 0.198 0.000 1.606 178 C CB 0.472 28.280 27.740 0.114 0.000 2.251 178 C HN 0.875 nan 8.230 nan 0.000 0.502 179 H N 3.714 122.857 119.070 0.122 0.000 2.326 179 H HA -0.007 4.543 4.556 -0.010 0.000 0.301 179 H C 1.372 176.666 175.328 -0.057 0.000 1.081 179 H CA 2.237 58.260 56.048 -0.042 0.000 1.334 179 H CB 0.123 29.789 29.762 -0.160 0.000 1.385 179 H HN 0.888 nan 8.280 nan 0.000 0.504 180 R N -0.416 120.178 120.500 0.157 0.000 3.994 180 R HA -0.195 4.139 4.340 -0.010 0.000 0.403 180 R C -0.500 175.848 176.300 0.079 0.000 1.126 180 R CA 1.166 57.308 56.100 0.071 0.000 1.143 180 R CB -1.664 28.640 30.300 0.008 0.000 1.695 180 R HN 0.374 nan 8.270 nan 0.000 0.555 181 D N 0.013 120.568 120.400 0.258 0.000 3.118 181 D HA 0.170 4.804 4.640 -0.010 0.000 0.352 181 D C -0.379 175.966 176.300 0.075 0.000 1.498 181 D CA -0.291 53.805 54.000 0.160 0.000 0.759 181 D CB 0.352 41.191 40.800 0.064 0.000 1.251 181 D HN 0.035 nan 8.370 nan 0.000 0.504 182 I N 2.382 122.909 120.570 -0.070 0.000 2.598 182 I HA 0.180 4.344 4.170 -0.010 0.000 0.284 182 I C 0.627 176.550 176.117 -0.324 0.000 1.140 182 I CA 0.507 61.610 61.300 -0.329 0.000 1.420 182 I CB -0.029 37.812 38.000 -0.266 0.000 1.387 182 I HN 0.242 nan 8.210 nan 0.000 0.553 183 K N 5.790 125.930 120.400 -0.435 0.000 2.610 183 K HA 0.430 4.744 4.320 -0.010 0.000 0.278 183 K C -2.926 173.412 176.600 -0.437 0.000 0.964 183 K CA -1.349 54.527 56.287 -0.685 0.000 0.859 183 K CB 1.288 33.436 32.500 -0.587 0.000 1.434 183 K HN -0.076 nan 8.250 nan 0.000 0.410 184 P HA -0.245 nan 4.420 nan 0.000 0.218 184 P C 0.672 177.936 177.300 -0.061 0.000 1.152 184 P CA 1.568 64.595 63.100 -0.122 0.000 0.857 184 P CB 0.146 31.887 31.700 0.069 0.000 0.787 185 Q N -1.512 118.223 119.800 -0.107 0.000 2.291 185 Q HA -0.046 4.288 4.340 -0.010 0.000 0.205 185 Q C 1.226 177.137 176.000 -0.148 0.000 0.970 185 Q CA 0.946 56.659 55.803 -0.149 0.000 0.876 185 Q CB -0.582 27.985 28.738 -0.284 0.000 0.935 185 Q HN 0.302 nan 8.270 nan 0.000 0.455 186 N N -0.323 118.270 118.700 -0.178 0.000 2.268 186 N HA 0.114 4.848 4.740 -0.010 0.000 0.204 186 N C -0.738 174.652 175.510 -0.200 0.000 1.124 186 N CA 0.227 53.171 53.050 -0.177 0.000 0.838 186 N CB 0.652 39.021 38.487 -0.196 0.000 0.994 186 N HN 0.220 nan 8.380 nan 0.000 0.489 187 L N 1.832 122.937 121.223 -0.196 0.000 2.313 187 L HA 0.414 4.748 4.340 -0.010 0.000 0.273 187 L C -0.121 176.629 176.870 -0.201 0.000 1.028 187 L CA -0.426 54.287 54.840 -0.212 0.000 0.871 187 L CB 0.981 42.899 42.059 -0.236 0.000 1.242 187 L HN -0.206 nan 8.230 nan 0.000 0.434 188 L N 4.284 125.399 121.223 -0.179 0.000 2.397 188 L HA 0.449 4.783 4.340 -0.010 0.000 0.271 188 L C -0.147 176.594 176.870 -0.214 0.000 1.148 188 L CA -0.136 54.594 54.840 -0.183 0.000 0.825 188 L CB 0.878 42.842 42.059 -0.158 0.000 1.117 188 L HN 0.480 nan 8.230 nan 0.000 0.456 189 L N 2.288 123.375 121.223 -0.226 0.000 2.333 189 L HA 0.506 4.840 4.340 -0.010 0.000 0.263 189 L C -0.646 176.132 176.870 -0.154 0.000 1.014 189 L CA -0.625 54.070 54.840 -0.241 0.000 0.820 189 L CB 2.533 44.376 42.059 -0.361 0.000 1.352 189 L HN 0.557 nan 8.230 nan 0.000 0.421 190 D N 1.699 122.039 120.400 -0.100 0.000 2.471 190 D HA 0.279 4.913 4.640 -0.010 0.000 0.245 190 D C -2.124 174.167 176.300 -0.016 0.000 1.116 190 D CA -1.727 52.241 54.000 -0.053 0.000 0.853 190 D CB 2.635 43.416 40.800 -0.032 0.000 1.123 190 D HN 0.125 nan 8.370 nan 0.000 0.540 191 P HA -0.163 nan 4.420 nan 0.000 0.215 191 P C 0.741 178.059 177.300 0.029 0.000 1.163 191 P CA 1.194 64.288 63.100 -0.009 0.000 0.894 191 P CB 0.430 32.113 31.700 -0.028 0.000 0.791 192 D N -1.162 119.254 120.400 0.025 0.000 2.077 192 D HA -0.122 4.512 4.640 -0.010 0.000 0.196 192 D C 1.962 178.293 176.300 0.051 0.000 0.986 192 D CA 2.254 56.276 54.000 0.037 0.000 0.829 192 D CB -1.391 39.423 40.800 0.024 0.000 0.983 192 D HN 0.295 nan 8.370 nan 0.000 0.453 193 T N -2.023 112.555 114.554 0.040 0.000 3.055 193 T HA 0.321 4.665 4.350 -0.010 0.000 0.265 193 T C 1.383 176.125 174.700 0.069 0.000 1.111 193 T CA 1.153 63.276 62.100 0.039 0.000 1.118 193 T CB 0.045 68.921 68.868 0.014 0.000 0.909 193 T HN 0.302 nan 8.240 nan 0.000 0.501 194 A N -0.211 122.677 122.820 0.113 0.000 2.887 194 A HA -0.084 4.230 4.320 -0.010 0.000 0.257 194 A C 0.405 178.098 177.584 0.182 0.000 1.372 194 A CA 0.627 52.797 52.037 0.221 0.000 0.879 194 A CB -2.627 16.514 19.000 0.235 0.000 1.082 194 A HN 0.630 nan 8.150 nan 0.000 0.703 195 V N 0.309 120.266 119.914 0.071 0.000 2.583 195 V HA 0.559 4.673 4.120 -0.010 0.000 0.287 195 V C 0.567 176.647 176.094 -0.023 0.000 1.051 195 V CA 0.463 62.775 62.300 0.021 0.000 1.010 195 V CB 1.586 33.397 31.823 -0.019 0.000 0.988 195 V HN 0.696 nan 8.190 nan 0.000 0.478 196 L N 5.412 126.616 121.223 -0.033 0.000 2.346 196 L HA 0.670 5.004 4.340 -0.010 0.000 0.274 196 L C -0.548 176.270 176.870 -0.086 0.000 1.007 196 L CA -0.492 54.282 54.840 -0.110 0.000 0.818 196 L CB 1.565 43.549 42.059 -0.126 0.000 1.284 196 L HN 0.590 nan 8.230 nan 0.000 0.424 197 K N 4.866 125.203 120.400 -0.104 0.000 2.443 197 K HA 0.401 4.715 4.320 -0.010 0.000 0.252 197 K C -1.412 175.146 176.600 -0.070 0.000 0.933 197 K CA -0.831 55.419 56.287 -0.062 0.000 0.792 197 K CB 2.530 35.001 32.500 -0.048 0.000 1.185 197 K HN 0.412 nan 8.250 nan 0.000 0.425 198 L N 2.524 123.727 121.223 -0.033 0.000 2.380 198 L HA 0.316 4.651 4.340 -0.010 0.000 0.273 198 L C -0.567 176.343 176.870 0.066 0.000 1.138 198 L CA 0.255 55.056 54.840 -0.064 0.000 0.832 198 L CB 0.909 42.925 42.059 -0.072 0.000 1.124 198 L HN 0.849 nan 8.230 nan 0.000 0.454 199 C N 3.522 122.811 119.300 -0.018 0.000 3.256 199 C HA 0.499 4.953 4.460 -0.010 0.000 0.361 199 C C -0.588 174.405 174.990 0.004 0.000 1.665 199 C CA -0.394 58.674 59.018 0.083 0.000 1.445 199 C CB 1.476 29.223 27.740 0.013 0.000 2.144 199 C HN 0.967 nan 8.230 nan 0.000 0.448 200 D N 0.534 120.968 120.400 0.057 0.000 3.278 200 D HA -0.174 4.460 4.640 -0.010 0.000 0.233 200 D C -0.353 175.808 176.300 -0.231 0.000 1.149 200 D CA 0.556 54.538 54.000 -0.031 0.000 0.957 200 D CB -0.846 39.919 40.800 -0.058 0.000 0.913 200 D HN 0.510 nan 8.370 nan 0.000 0.409 201 F N 0.000 119.846 119.950 -0.173 0.000 2.663 201 F HA 0.291 4.812 4.527 -0.010 0.000 0.299 201 F C 2.338 177.961 175.800 -0.295 0.000 1.143 201 F CA 0.317 58.134 58.000 -0.304 0.000 1.387 201 F CB 0.376 39.253 39.000 -0.205 0.000 1.019 201 F HN 0.334 nan 8.300 nan 0.000 0.523 202 G N -0.789 107.905 108.800 -0.176 0.000 2.498 202 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.219 202 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.219 202 G C 1.595 176.330 174.900 -0.275 0.000 1.119 202 G CA 0.982 45.931 45.100 -0.251 0.000 0.766 202 G HN 0.351 nan 8.290 nan 0.000 0.552 203 S N -0.298 115.242 115.700 -0.268 0.000 2.559 203 S HA 0.549 5.013 4.470 -0.010 0.000 0.226 203 S C 1.206 175.697 174.600 -0.182 0.000 1.000 203 S CA 0.006 58.081 58.200 -0.207 0.000 0.948 203 S CB 0.559 63.657 63.200 -0.169 0.000 0.870 203 S HN 0.605 nan 8.310 nan 0.000 0.497 204 A N 2.284 124.977 122.820 -0.212 0.000 2.466 204 A HA 0.530 4.844 4.320 -0.010 0.000 0.238 204 A C 0.277 177.843 177.584 -0.031 0.000 1.074 204 A CA 0.261 52.240 52.037 -0.097 0.000 0.774 204 A CB 0.288 19.316 19.000 0.048 0.000 1.015 204 A HN 0.306 nan 8.150 nan 0.000 0.498 205 K N 1.003 121.410 120.400 0.010 0.000 2.578 205 K HA 0.272 4.586 4.320 -0.010 0.000 0.269 205 K C -1.291 175.321 176.600 0.021 0.000 0.941 205 K CA -0.565 55.724 56.287 0.004 0.000 0.847 205 K CB 1.498 33.993 32.500 -0.009 0.000 1.397 205 K HN 0.697 nan 8.250 nan 0.000 0.422 206 Q N 3.339 123.145 119.800 0.010 0.000 2.286 206 Q HA 0.232 4.566 4.340 -0.010 0.000 0.265 206 Q C -0.918 175.079 176.000 -0.006 0.000 1.080 206 Q CA 0.120 55.932 55.803 0.016 0.000 0.906 206 Q CB 0.430 29.177 28.738 0.014 0.000 1.227 206 Q HN 0.405 nan 8.270 nan 0.000 0.409 207 L N 4.858 126.073 121.223 -0.012 0.000 2.283 207 L HA 0.351 4.685 4.340 -0.010 0.000 0.287 207 L C -0.700 176.139 176.870 -0.051 0.000 1.073 207 L CA -0.810 53.999 54.840 -0.052 0.000 0.822 207 L CB 0.749 42.767 42.059 -0.068 0.000 1.186 207 L HN 0.356 nan 8.230 nan 0.000 0.436 208 V N 4.325 124.204 119.914 -0.058 0.000 2.427 208 V HA 0.321 4.435 4.120 -0.010 0.000 0.286 208 V C 0.650 176.708 176.094 -0.060 0.000 1.034 208 V CA -0.809 61.464 62.300 -0.046 0.000 0.893 208 V CB 1.535 33.339 31.823 -0.032 0.000 0.982 208 V HN 0.704 nan 8.190 nan 0.000 0.452 209 R N 2.538 123.008 120.500 -0.050 0.000 2.585 209 R HA 0.291 4.625 4.340 -0.010 0.000 0.275 209 R C 1.435 177.707 176.300 -0.047 0.000 1.018 209 R CA 1.293 57.362 56.100 -0.051 0.000 1.072 209 R CB 0.157 30.435 30.300 -0.036 0.000 0.953 209 R HN 1.177 nan 8.270 nan 0.000 0.419 210 G N 2.270 111.038 108.800 -0.053 0.000 2.253 210 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.251 210 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.251 210 G C -0.203 174.668 174.900 -0.048 0.000 0.998 210 G CA 0.148 45.223 45.100 -0.043 0.000 0.621 210 G HN 0.621 nan 8.290 nan 0.000 0.524 211 E N 1.589 121.751 120.200 -0.062 0.000 2.174 211 E HA 0.439 4.783 4.350 -0.010 0.000 0.282 211 E C -2.578 173.963 176.600 -0.098 0.000 0.992 211 E CA -1.959 54.403 56.400 -0.063 0.000 0.803 211 E CB 1.462 31.130 29.700 -0.053 0.000 1.090 211 E HN 0.153 nan 8.360 nan 0.000 0.396 212 P HA 0.043 nan 4.420 nan 0.000 0.268 212 P C -0.938 176.282 177.300 -0.133 0.000 1.205 212 P CA -0.032 63.008 63.100 -0.100 0.000 0.771 212 P CB 0.574 32.246 31.700 -0.046 0.000 0.858 213 N N 0.870 119.446 118.700 -0.207 0.000 2.269 213 N HA 0.278 5.012 4.740 -0.010 0.000 0.304 213 N C -0.626 174.845 175.510 -0.065 0.000 1.072 213 N CA -0.660 52.268 53.050 -0.203 0.000 0.802 213 N CB 1.837 40.028 38.487 -0.493 0.000 1.348 213 N HN 0.159 nan 8.380 nan 0.000 0.484 214 V N 0.089 119.949 119.914 -0.089 0.000 2.872 214 V HA 0.121 4.235 4.120 -0.010 0.000 0.307 214 V C 1.180 177.202 176.094 -0.120 0.000 1.072 214 V CA 0.077 62.237 62.300 -0.233 0.000 1.148 214 V CB 0.675 32.043 31.823 -0.759 0.000 0.954 214 V HN 0.810 nan 8.190 nan 0.000 0.490 215 S N 1.995 117.636 115.700 -0.099 0.000 2.540 215 S HA 0.136 4.600 4.470 -0.010 0.000 0.218 215 S C 0.728 175.294 174.600 -0.056 0.000 0.977 215 S CA 0.307 58.495 58.200 -0.019 0.000 0.918 215 S CB -0.586 62.658 63.200 0.073 0.000 0.806 215 S HN 1.178 nan 8.310 nan 0.000 0.496 216 Y N 2.057 122.374 120.300 0.028 0.000 2.645 216 Y HA 0.580 5.124 4.550 -0.011 0.000 0.307 216 Y C 0.294 176.193 175.900 -0.002 0.000 1.151 216 Y CA -2.130 55.974 58.100 0.008 0.000 1.291 216 Y CB -0.655 37.818 38.460 0.022 0.000 1.135 216 Y HN 0.296 nan 8.280 nan 0.000 0.523 217 I N -1.789 118.733 120.570 -0.079 0.000 3.062 217 I HA 0.676 4.840 4.170 -0.010 0.000 0.316 217 I C 0.432 176.527 176.117 -0.036 0.000 1.041 217 I CA -1.891 59.385 61.300 -0.040 0.000 1.069 217 I CB 0.887 38.831 38.000 -0.095 0.000 1.300 217 I HN 0.295 nan 8.210 nan 0.000 0.518 218 C N 1.655 120.951 119.300 -0.006 0.000 0.168 218 C HA -0.083 4.371 4.460 -0.010 0.000 0.017 218 C C 0.447 175.470 174.990 0.055 0.000 0.171 218 C CA 0.163 59.197 59.018 0.026 0.000 0.499 218 C CB -1.645 26.093 27.740 -0.003 0.000 3.212 218 C HN 1.135 nan 8.230 nan 0.000 1.118 219 S N 5.061 120.824 115.700 0.105 0.000 2.586 219 S HA 0.541 5.005 4.470 -0.010 0.000 0.274 219 S C 1.007 175.663 174.600 0.095 0.000 1.281 219 S CA -0.138 58.122 58.200 0.099 0.000 1.035 219 S CB 1.686 64.959 63.200 0.121 0.000 0.962 219 S HN 1.045 nan 8.310 nan 0.000 0.512 220 R N 2.329 122.804 120.500 -0.042 0.000 2.307 220 R HA -0.306 4.028 4.340 -0.010 0.000 0.224 220 R C 1.361 177.646 176.300 -0.025 0.000 1.106 220 R CA 2.515 58.550 56.100 -0.110 0.000 0.840 220 R CB -1.826 28.265 30.300 -0.348 0.000 0.952 220 R HN 0.831 nan 8.270 nan 0.000 0.401 221 Y N -1.088 119.057 120.300 -0.257 0.000 2.574 221 Y HA -0.058 4.486 4.550 -0.011 0.000 0.294 221 Y C 1.195 176.795 175.900 -0.501 0.000 1.142 221 Y CA 0.181 58.008 58.100 -0.456 0.000 1.314 221 Y CB -0.113 37.919 38.460 -0.712 0.000 0.991 221 Y HN 0.165 nan 8.280 nan 0.000 0.555 222 Y N -0.527 119.957 120.300 0.307 0.000 2.467 222 Y HA 0.200 4.744 4.550 -0.009 0.000 0.250 222 Y C 0.588 176.679 175.900 0.319 0.000 1.155 222 Y CA -1.029 57.256 58.100 0.309 0.000 1.249 222 Y CB -0.001 38.569 38.460 0.183 0.000 1.146 222 Y HN -0.168 nan 8.280 nan 0.000 0.524 223 R N 1.507 122.159 120.500 0.254 0.000 2.442 223 R HA 0.467 4.801 4.340 -0.010 0.000 0.291 223 R C 0.297 176.525 176.300 -0.120 0.000 1.069 223 R CA -0.043 56.095 56.100 0.064 0.000 1.022 223 R CB 0.674 30.952 30.300 -0.037 0.000 0.976 223 R HN 0.165 nan 8.270 nan 0.000 0.443 224 A N 5.103 127.687 122.820 -0.393 0.000 2.351 224 A HA 0.267 4.581 4.320 -0.010 0.000 0.257 224 A C -1.437 175.613 177.584 -0.889 0.000 1.087 224 A CA -1.420 49.925 52.037 -1.152 0.000 0.798 224 A CB 0.199 18.806 19.000 -0.654 0.000 1.033 224 A HN 0.442 nan 8.150 nan 0.000 0.488 225 P HA -0.273 nan 4.420 nan 0.000 0.217 225 P C 1.347 178.417 177.300 -0.382 0.000 1.162 225 P CA 1.969 64.670 63.100 -0.665 0.000 0.901 225 P CB 0.018 31.445 31.700 -0.456 0.000 0.793 226 E N -0.564 119.507 120.200 -0.216 0.000 2.209 226 E HA -0.183 4.162 4.350 -0.010 0.000 0.196 226 E C 1.791 178.321 176.600 -0.117 0.000 0.993 226 E CA 1.256 57.627 56.400 -0.047 0.000 0.819 226 E CB -1.207 28.480 29.700 -0.021 0.000 0.745 226 E HN 0.186 nan 8.360 nan 0.000 0.477 227 L N 1.103 122.173 121.223 -0.254 0.000 2.109 227 L HA -0.001 4.333 4.340 -0.010 0.000 0.207 227 L C 2.545 179.286 176.870 -0.215 0.000 1.086 227 L CA 1.157 55.847 54.840 -0.250 0.000 0.760 227 L CB -0.476 41.398 42.059 -0.309 0.000 0.910 227 L HN 0.125 nan 8.230 nan 0.000 0.437 228 I N -1.896 118.478 120.570 -0.327 0.000 2.315 228 I HA -0.277 3.887 4.170 -0.010 0.000 0.248 228 I C 1.570 177.451 176.117 -0.393 0.000 1.117 228 I CA 0.970 62.046 61.300 -0.373 0.000 1.404 228 I CB -0.285 37.389 38.000 -0.543 0.000 1.071 228 I HN 0.092 nan 8.210 nan 0.000 0.419 229 F N 1.211 120.984 119.950 -0.295 0.000 2.816 229 F HA 0.190 4.710 4.527 -0.012 0.000 0.302 229 F C 1.860 177.423 175.800 -0.396 0.000 1.178 229 F CA 0.454 58.150 58.000 -0.507 0.000 1.421 229 F CB -0.826 37.832 39.000 -0.569 0.000 1.114 229 F HN 0.201 nan 8.300 nan 0.000 0.573 230 G N 0.221 108.999 108.800 -0.037 0.000 2.153 230 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.252 230 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.252 230 G C 0.567 175.520 174.900 0.089 0.000 0.994 230 G CA -0.056 45.074 45.100 0.050 0.000 0.698 230 G HN 0.683 nan 8.290 nan 0.000 0.521 231 A N -0.658 122.209 122.820 0.080 0.000 2.561 231 A HA 0.565 4.879 4.320 -0.010 0.000 0.234 231 A C 1.373 179.079 177.584 0.204 0.000 1.055 231 A CA 1.839 53.952 52.037 0.126 0.000 0.756 231 A CB 0.457 19.536 19.000 0.132 0.000 0.986 231 A HN 1.089 nan 8.150 nan 0.000 0.505 232 T N -0.562 114.068 114.554 0.127 0.000 3.003 232 T HA 0.101 4.445 4.350 -0.010 0.000 0.261 232 T C 0.231 174.860 174.700 -0.118 0.000 1.003 232 T CA 0.667 62.803 62.100 0.061 0.000 0.917 232 T CB -0.228 68.663 68.868 0.038 0.000 1.084 232 T HN 0.835 nan 8.240 nan 0.000 0.522 233 D N 1.087 121.438 120.400 -0.083 0.000 2.892 233 D HA 0.142 4.776 4.640 -0.010 0.000 0.291 233 D C 0.109 176.324 176.300 -0.143 0.000 1.341 233 D CA -0.753 53.146 54.000 -0.168 0.000 0.844 233 D CB -1.101 39.653 40.800 -0.076 0.000 1.093 233 D HN 0.535 nan 8.370 nan 0.000 0.480 234 Y N -0.281 120.001 120.300 -0.029 0.000 2.298 234 Y HA 0.578 5.122 4.550 -0.011 0.000 0.329 234 Y C 0.938 176.819 175.900 -0.032 0.000 1.293 234 Y CA -0.903 57.179 58.100 -0.030 0.000 1.388 234 Y CB 0.203 38.641 38.460 -0.036 0.000 1.309 234 Y HN 0.003 nan 8.280 nan 0.000 0.544 235 T N -2.915 111.743 114.554 0.174 0.000 2.804 235 T HA 0.311 4.655 4.350 -0.010 0.000 0.272 235 T C 0.692 175.454 174.700 0.105 0.000 0.986 235 T CA -0.464 61.678 62.100 0.070 0.000 0.999 235 T CB 0.869 69.749 68.868 0.021 0.000 1.307 235 T HN 0.600 nan 8.240 nan 0.000 0.586 236 S N 0.764 116.434 115.700 -0.050 0.000 2.547 236 S HA -0.039 4.425 4.470 -0.010 0.000 0.235 236 S C 2.107 176.678 174.600 -0.048 0.000 0.980 236 S CA 0.878 58.952 58.200 -0.211 0.000 0.941 236 S CB -0.758 61.977 63.200 -0.774 0.000 0.763 236 S HN 0.847 nan 8.310 nan 0.000 0.532 237 S N 2.173 117.904 115.700 0.053 0.000 2.507 237 S HA -0.079 4.385 4.470 -0.010 0.000 0.235 237 S C 1.763 176.481 174.600 0.197 0.000 0.988 237 S CA 0.765 59.050 58.200 0.142 0.000 0.944 237 S CB -0.964 62.313 63.200 0.129 0.000 0.762 237 S HN 0.781 nan 8.310 nan 0.000 0.526 238 I N -0.226 120.437 120.570 0.155 0.000 2.315 238 I HA -0.092 4.072 4.170 -0.010 0.000 0.248 238 I C 1.650 177.904 176.117 0.229 0.000 1.117 238 I CA 1.580 62.962 61.300 0.137 0.000 1.404 238 I CB -0.537 37.441 38.000 -0.037 0.000 1.071 238 I HN -0.030 nan 8.210 nan 0.000 0.419 239 D N 1.565 122.109 120.400 0.239 0.000 2.144 239 D HA -0.104 4.530 4.640 -0.010 0.000 0.199 239 D C 2.532 179.001 176.300 0.283 0.000 0.984 239 D CA 1.345 55.501 54.000 0.261 0.000 0.834 239 D CB -0.227 40.786 40.800 0.355 0.000 0.955 239 D HN 0.317 nan 8.370 nan 0.000 0.465 240 V N 0.967 121.081 119.914 0.334 0.000 2.407 240 V HA -0.199 3.916 4.120 -0.010 0.000 0.248 240 V C 2.168 178.445 176.094 0.304 0.000 1.055 240 V CA 1.256 63.755 62.300 0.331 0.000 1.049 240 V CB -0.459 31.531 31.823 0.278 0.000 0.662 240 V HN 0.401 nan 8.190 nan 0.000 0.455 241 W N 1.164 122.558 121.300 0.158 0.000 2.355 241 W HA -0.198 4.457 4.660 -0.009 0.000 0.309 241 W C 2.504 179.131 176.519 0.180 0.000 1.206 241 W CA 2.044 59.481 57.345 0.153 0.000 1.284 241 W CB -0.578 28.952 29.460 0.117 0.000 1.145 241 W HN 0.332 nan 8.180 nan 0.000 0.502 242 S N 1.184 117.136 115.700 0.419 0.000 2.374 242 S HA -0.203 4.261 4.470 -0.010 0.000 0.227 242 S C 2.139 176.819 174.600 0.134 0.000 1.037 242 S CA 2.044 60.436 58.200 0.319 0.000 1.024 242 S CB -0.915 62.422 63.200 0.228 0.000 0.861 242 S HN 0.374 nan 8.310 nan 0.000 0.456 243 A N 1.369 124.241 122.820 0.086 0.000 1.930 243 A HA 0.101 4.415 4.320 -0.010 0.000 0.217 243 A C 2.331 179.927 177.584 0.021 0.000 1.175 243 A CA 1.638 53.666 52.037 -0.015 0.000 0.627 243 A CB -1.323 17.655 19.000 -0.036 0.000 0.815 243 A HN 0.526 nan 8.150 nan 0.000 0.443 244 G N -1.023 107.798 108.800 0.036 0.000 2.432 244 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.219 244 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.219 244 G C 1.504 176.336 174.900 -0.114 0.000 1.135 244 G CA 1.290 46.349 45.100 -0.068 0.000 0.767 244 G HN 0.520 nan 8.290 nan 0.000 0.550 245 C N -0.138 119.112 119.300 -0.084 0.000 2.435 245 C HA 0.069 4.523 4.460 -0.010 0.000 0.279 245 C C 3.019 178.083 174.990 0.123 0.000 1.321 245 C CA 0.497 59.526 59.018 0.017 0.000 1.752 245 C CB -0.702 27.187 27.740 0.247 0.000 1.959 245 C HN 0.294 nan 8.230 nan 0.000 0.500 246 V N 0.849 120.819 119.914 0.094 0.000 2.379 246 V HA -0.151 3.963 4.120 -0.010 0.000 0.245 246 V C 2.340 178.447 176.094 0.021 0.000 1.044 246 V CA 1.740 64.070 62.300 0.049 0.000 1.036 246 V CB -0.733 31.045 31.823 -0.076 0.000 0.664 246 V HN 0.504 nan 8.190 nan 0.000 0.453 247 L N 1.397 122.611 121.223 -0.016 0.000 1.989 247 L HA -0.108 4.226 4.340 -0.010 0.000 0.211 247 L C 2.459 179.294 176.870 -0.059 0.000 1.071 247 L CA 2.579 57.395 54.840 -0.041 0.000 0.749 247 L CB -1.065 40.950 42.059 -0.073 0.000 0.890 247 L HN 0.199 nan 8.230 nan 0.000 0.431 248 A N -0.895 121.906 122.820 -0.031 0.000 1.940 248 A HA -0.284 4.030 4.320 -0.010 0.000 0.219 248 A C 2.346 180.005 177.584 0.125 0.000 1.176 248 A CA 1.890 53.992 52.037 0.110 0.000 0.631 248 A CB -0.818 18.250 19.000 0.113 0.000 0.814 248 A HN 0.670 nan 8.150 nan 0.000 0.446 249 E N -0.927 119.309 120.200 0.059 0.000 2.150 249 E HA -0.147 4.197 4.350 -0.010 0.000 0.193 249 E C 1.583 178.221 176.600 0.063 0.000 0.985 249 E CA 0.737 57.177 56.400 0.067 0.000 0.814 249 E CB -0.063 29.711 29.700 0.123 0.000 0.752 249 E HN 0.407 nan 8.360 nan 0.000 0.466 250 L N 0.381 121.632 121.223 0.046 0.000 2.179 250 L HA -0.065 4.269 4.340 -0.010 0.000 0.208 250 L C 2.038 178.915 176.870 0.012 0.000 1.096 250 L CA 1.195 56.051 54.840 0.027 0.000 0.779 250 L CB -0.364 41.716 42.059 0.035 0.000 0.922 250 L HN 0.228 nan 8.230 nan 0.000 0.443 251 L N -2.096 119.133 121.223 0.009 0.000 2.162 251 L HA -0.113 4.221 4.340 -0.010 0.000 0.205 251 L C 2.258 179.208 176.870 0.133 0.000 1.086 251 L CA 0.698 55.535 54.840 -0.004 0.000 0.778 251 L CB -0.293 41.633 42.059 -0.223 0.000 0.928 251 L HN 0.181 nan 8.230 nan 0.000 0.446 252 L N -0.744 120.596 121.223 0.194 0.000 2.162 252 L HA 0.075 4.409 4.340 -0.010 0.000 0.205 252 L C 1.571 178.484 176.870 0.071 0.000 1.086 252 L CA 1.081 56.011 54.840 0.151 0.000 0.778 252 L CB -0.233 41.873 42.059 0.079 0.000 0.928 252 L HN 0.490 nan 8.230 nan 0.000 0.446 253 G N -0.388 108.445 108.800 0.055 0.000 2.179 253 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.220 253 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.220 253 G C 0.038 174.954 174.900 0.026 0.000 0.990 253 G CA 0.199 45.324 45.100 0.042 0.000 0.646 253 G HN 0.462 nan 8.290 nan 0.000 0.517 254 Q N -1.591 118.217 119.800 0.014 0.000 2.702 254 Q HA 0.595 4.929 4.340 -0.010 0.000 0.289 254 Q C -3.424 172.554 176.000 -0.036 0.000 0.923 254 Q CA -2.055 53.744 55.803 -0.006 0.000 0.787 254 Q CB 1.121 29.840 28.738 -0.031 0.000 1.476 254 Q HN 0.068 nan 8.270 nan 0.000 0.402 255 P HA 0.056 nan 4.420 nan 0.000 0.265 255 P C -0.075 177.076 177.300 -0.249 0.000 1.193 255 P CA 0.166 63.174 63.100 -0.152 0.000 0.765 255 P CB 0.525 32.022 31.700 -0.339 0.000 0.823 256 I N 2.197 122.570 120.570 -0.329 0.000 2.500 256 I HA -0.027 4.137 4.170 -0.010 0.000 0.252 256 I C -0.006 175.783 176.117 -0.546 0.000 1.142 256 I CA 1.027 62.006 61.300 -0.535 0.000 1.451 256 I CB 0.229 37.740 38.000 -0.815 0.000 1.093 256 I HN 0.127 nan 8.210 nan 0.000 0.430 257 F N 1.905 121.773 119.950 -0.137 0.000 2.530 257 F HA 0.492 5.013 4.527 -0.009 0.000 0.318 257 F C -2.326 173.346 175.800 -0.213 0.000 1.356 257 F CA -3.340 54.593 58.000 -0.110 0.000 1.135 257 F CB -0.721 38.292 39.000 0.022 0.000 1.315 257 F HN -0.101 nan 8.300 nan 0.000 0.549 258 P HA 0.475 nan 4.420 nan 0.000 0.271 258 P C 0.174 177.424 177.300 -0.083 0.000 1.244 258 P CA -0.114 62.685 63.100 -0.502 0.000 0.793 258 P CB 0.956 32.394 31.700 -0.437 0.000 0.984 259 G N -0.033 108.804 108.800 0.061 0.000 2.249 259 G HA2 0.063 4.017 3.960 -0.010 0.000 0.252 259 G HA3 0.063 4.017 3.960 -0.010 0.000 0.252 259 G C -0.495 174.524 174.900 0.198 0.000 1.697 259 G CA -0.513 44.663 45.100 0.127 0.000 0.916 259 G HN 0.308 nan 8.290 nan 0.000 0.725 260 D N -0.116 120.363 120.400 0.132 0.000 2.333 260 D HA 0.145 4.779 4.640 -0.010 0.000 0.208 260 D C 1.694 178.038 176.300 0.074 0.000 0.984 260 D CA 1.440 55.504 54.000 0.107 0.000 0.873 260 D CB 0.668 41.516 40.800 0.081 0.000 0.935 260 D HN 0.709 nan 8.370 nan 0.000 0.521 261 S N -1.803 113.940 115.700 0.071 0.000 2.634 261 S HA 0.573 5.037 4.470 -0.010 0.000 0.296 261 S C 1.344 175.974 174.600 0.049 0.000 1.104 261 S CA -0.374 57.859 58.200 0.055 0.000 0.920 261 S CB 1.908 65.141 63.200 0.055 0.000 1.111 261 S HN -0.027 nan 8.310 nan 0.000 0.493 262 G N 0.630 109.447 108.800 0.029 0.000 2.442 262 G HA2 -0.124 3.830 3.960 -0.010 0.000 0.219 262 G HA3 -0.124 3.830 3.960 -0.010 0.000 0.219 262 G C 1.115 176.020 174.900 0.008 0.000 1.141 262 G CA 1.073 46.164 45.100 -0.016 0.000 0.763 262 G HN 0.659 nan 8.290 nan 0.000 0.554 263 V N 1.626 121.593 119.914 0.089 0.000 2.233 263 V HA -0.185 3.929 4.120 -0.010 0.000 0.247 263 V C 2.567 178.760 176.094 0.165 0.000 1.050 263 V CA 2.239 64.659 62.300 0.199 0.000 1.010 263 V CB -0.548 31.388 31.823 0.187 0.000 0.637 263 V HN 0.269 nan 8.190 nan 0.000 0.444 264 D N -0.350 120.115 120.400 0.108 0.000 2.182 264 D HA -0.186 4.448 4.640 -0.010 0.000 0.201 264 D C 2.339 178.679 176.300 0.067 0.000 0.986 264 D CA 1.257 55.310 54.000 0.090 0.000 0.847 264 D CB -0.248 40.596 40.800 0.072 0.000 0.942 264 D HN 0.578 nan 8.370 nan 0.000 0.467 265 Q N -0.398 119.428 119.800 0.044 0.000 2.049 265 Q HA -0.055 4.279 4.340 -0.010 0.000 0.198 265 Q C 2.072 178.030 176.000 -0.070 0.000 0.971 265 Q CA 0.396 56.209 55.803 0.017 0.000 0.833 265 Q CB -0.049 28.699 28.738 0.017 0.000 0.896 265 Q HN 0.142 nan 8.270 nan 0.000 0.434 266 L N 0.199 121.352 121.223 -0.116 0.000 2.079 266 L HA -0.172 4.162 4.340 -0.010 0.000 0.210 266 L C 2.142 178.922 176.870 -0.149 0.000 1.081 266 L CA 1.383 56.085 54.840 -0.231 0.000 0.752 266 L CB -0.575 41.269 42.059 -0.359 0.000 0.896 266 L HN 0.073 nan 8.230 nan 0.000 0.433 267 V N -0.855 119.069 119.914 0.016 0.000 2.358 267 V HA -0.211 3.903 4.120 -0.010 0.000 0.246 267 V C 2.477 178.605 176.094 0.057 0.000 1.047 267 V CA 1.384 63.749 62.300 0.109 0.000 1.035 267 V CB -0.507 31.426 31.823 0.183 0.000 0.658 267 V HN 0.419 nan 8.190 nan 0.000 0.452 268 E N 0.000 120.226 120.200 0.043 0.000 2.106 268 E HA -0.110 4.234 4.350 -0.010 0.000 0.192 268 E C 2.167 178.795 176.600 0.046 0.000 0.984 268 E CA 1.163 57.620 56.400 0.095 0.000 0.806 268 E CB -0.191 29.614 29.700 0.176 0.000 0.750 268 E HN 0.574 nan 8.360 nan 0.000 0.458 269 I N 0.762 121.188 120.570 -0.239 0.000 2.202 269 I HA -0.222 3.942 4.170 -0.010 0.000 0.242 269 I C 2.444 178.457 176.117 -0.173 0.000 1.091 269 I CA 0.825 61.784 61.300 -0.569 0.000 1.368 269 I CB -0.213 37.418 38.000 -0.614 0.000 1.058 269 I HN 0.016 nan 8.210 nan 0.000 0.410 270 I N 0.749 121.299 120.570 -0.033 0.000 2.286 270 I HA -0.293 3.871 4.170 -0.010 0.000 0.248 270 I C 2.446 178.610 176.117 0.078 0.000 1.115 270 I CA 1.425 62.780 61.300 0.093 0.000 1.392 270 I CB -0.328 37.735 38.000 0.104 0.000 1.065 270 I HN 0.173 nan 8.210 nan 0.000 0.418 271 K N 0.105 120.549 120.400 0.073 0.000 2.152 271 K HA -0.150 4.164 4.320 -0.010 0.000 0.206 271 K C 1.939 178.591 176.600 0.087 0.000 1.048 271 K CA 1.272 57.635 56.287 0.126 0.000 0.933 271 K CB -0.022 32.570 32.500 0.153 0.000 0.721 271 K HN 0.221 nan 8.250 nan 0.000 0.447 272 V N 0.786 120.643 119.914 -0.095 0.000 2.575 272 V HA -0.070 4.044 4.120 -0.010 0.000 0.242 272 V C 1.885 177.708 176.094 -0.452 0.000 1.045 272 V CA 1.012 63.041 62.300 -0.450 0.000 1.065 272 V CB -0.111 31.383 31.823 -0.548 0.000 0.717 272 V HN 0.223 nan 8.190 nan 0.000 0.467 273 L N -0.176 120.914 121.223 -0.221 0.000 2.446 273 L HA 0.450 4.784 4.340 -0.010 0.000 0.219 273 L C 1.240 178.167 176.870 0.095 0.000 1.116 273 L CA 0.878 55.655 54.840 -0.106 0.000 0.844 273 L CB -0.521 41.378 42.059 -0.268 0.000 0.970 273 L HN 0.558 nan 8.230 nan 0.000 0.457 274 G N 0.132 109.003 108.800 0.118 0.000 2.582 274 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.222 274 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.222 274 G C -0.361 174.671 174.900 0.219 0.000 1.311 274 G CA -0.569 44.626 45.100 0.158 0.000 0.915 274 G HN -0.030 nan 8.290 nan 0.000 0.528 275 T N 3.194 117.839 114.554 0.151 0.000 2.771 275 T HA 0.571 4.915 4.350 -0.010 0.000 0.291 275 T C -2.249 172.422 174.700 -0.047 0.000 0.954 275 T CA -0.390 61.770 62.100 0.101 0.000 1.045 275 T CB 1.473 70.412 68.868 0.118 0.000 0.917 275 T HN 0.500 nan 8.240 nan 0.000 0.484 276 P HA 0.145 nan 4.420 nan 0.000 0.267 276 P C 0.448 177.555 177.300 -0.321 0.000 1.209 276 P CA -0.309 62.386 63.100 -0.675 0.000 0.763 276 P CB 0.116 31.163 31.700 -1.089 0.000 0.816 277 T N 0.426 114.853 114.554 -0.211 0.000 2.856 277 T HA 0.088 4.433 4.350 -0.010 0.000 0.306 277 T C 1.373 175.988 174.700 -0.142 0.000 1.062 277 T CA -0.479 61.555 62.100 -0.110 0.000 1.083 277 T CB 0.718 69.555 68.868 -0.051 0.000 0.984 277 T HN 0.338 nan 8.240 nan 0.000 0.542 278 R N 0.472 120.921 120.500 -0.085 0.000 2.117 278 R HA -0.180 4.154 4.340 -0.010 0.000 0.243 278 R C 2.322 178.560 176.300 -0.103 0.000 1.143 278 R CA 2.071 58.120 56.100 -0.085 0.000 0.968 278 R CB -0.296 29.980 30.300 -0.039 0.000 0.863 278 R HN 0.955 nan 8.270 nan 0.000 0.444 279 E N 0.180 120.333 120.200 -0.079 0.000 2.028 279 E HA -0.235 4.109 4.350 -0.010 0.000 0.191 279 E C 1.950 178.497 176.600 -0.088 0.000 0.988 279 E CA 1.319 57.680 56.400 -0.065 0.000 0.799 279 E CB 0.021 29.701 29.700 -0.033 0.000 0.755 279 E HN 0.484 nan 8.360 nan 0.000 0.447 280 Q N 0.261 119.997 119.800 -0.108 0.000 2.096 280 Q HA -0.160 4.174 4.340 -0.010 0.000 0.204 280 Q C 2.357 178.230 176.000 -0.211 0.000 0.982 280 Q CA 1.639 57.371 55.803 -0.118 0.000 0.850 280 Q CB -0.161 28.496 28.738 -0.135 0.000 0.901 280 Q HN 0.426 nan 8.270 nan 0.000 0.422 281 I N 0.221 120.594 120.570 -0.328 0.000 2.454 281 I HA -0.268 3.896 4.170 -0.010 0.000 0.254 281 I C 2.497 178.416 176.117 -0.329 0.000 1.156 281 I CA 1.020 62.040 61.300 -0.467 0.000 1.433 281 I CB -0.237 37.435 38.000 -0.546 0.000 1.082 281 I HN 0.146 nan 8.210 nan 0.000 0.432 282 R N 1.022 121.403 120.500 -0.197 0.000 2.161 282 R HA -0.054 4.280 4.340 -0.010 0.000 0.213 282 R C 1.915 178.162 176.300 -0.089 0.000 1.055 282 R CA 0.709 56.734 56.100 -0.125 0.000 0.996 282 R CB 0.168 30.418 30.300 -0.083 0.000 0.901 282 R HN 0.379 nan 8.270 nan 0.000 0.456 283 E N 0.001 120.154 120.200 -0.079 0.000 2.216 283 E HA -0.093 4.251 4.350 -0.010 0.000 0.192 283 E C 1.695 178.277 176.600 -0.030 0.000 0.988 283 E CA 0.787 57.166 56.400 -0.036 0.000 0.834 283 E CB 0.100 29.794 29.700 -0.010 0.000 0.772 283 E HN 0.386 nan 8.360 nan 0.000 0.479 284 M N 0.425 119.986 119.600 -0.066 0.000 2.557 284 M HA -0.044 4.430 4.480 -0.010 0.000 0.259 284 M C 0.907 177.178 176.300 -0.047 0.000 1.086 284 M CA 0.545 55.819 55.300 -0.044 0.000 1.096 284 M CB -0.195 32.368 32.600 -0.061 0.000 1.424 284 M HN 0.113 nan 8.290 nan 0.000 0.488 285 N N -1.070 117.587 118.700 -0.072 0.000 3.926 285 N HA -0.140 4.594 4.740 -0.010 0.000 0.236 285 N C -2.240 173.241 175.510 -0.049 0.000 0.251 285 N CA 1.336 54.360 53.050 -0.044 0.000 3.141 285 N CB -2.122 36.365 38.487 0.000 0.000 1.392 285 N HN 0.031 nan 8.380 nan 0.000 0.281 286 P HA -0.084 nan 4.420 nan 0.000 0.255 286 P C -0.791 176.604 177.300 0.158 0.000 1.104 286 P CA 1.095 64.246 63.100 0.085 0.000 0.764 286 P CB -0.282 31.369 31.700 -0.083 0.000 0.682 287 N N 2.053 120.863 118.700 0.184 0.000 2.818 287 N HA -0.101 4.633 4.740 -0.010 0.000 0.248 287 N C -0.069 175.499 175.510 0.097 0.000 1.481 287 N CA 0.439 53.544 53.050 0.092 0.000 0.973 287 N CB -0.730 37.779 38.487 0.038 0.000 1.334 287 N HN 0.475 nan 8.380 nan 0.000 0.535 288 Y N -0.500 119.730 120.300 -0.116 0.000 2.627 288 Y HA 0.107 4.654 4.550 -0.005 0.000 0.339 288 Y C 1.585 177.432 175.900 -0.087 0.000 1.137 288 Y CA -0.417 57.636 58.100 -0.079 0.000 1.361 288 Y CB -0.708 37.670 38.460 -0.137 0.000 1.180 288 Y HN 0.150 nan 8.280 nan 0.000 0.512 289 T N -0.851 113.720 114.554 0.028 0.000 2.897 289 T HA -0.244 4.100 4.350 -0.010 0.000 0.271 289 T C 1.051 175.790 174.700 0.065 0.000 1.084 289 T CA 1.126 63.226 62.100 -0.001 0.000 1.123 289 T CB -0.113 68.745 68.868 -0.017 0.000 0.865 289 T HN 0.434 nan 8.240 nan 0.000 0.496 290 E N 0.948 121.192 120.200 0.074 0.000 1.979 290 E HA 0.142 4.486 4.350 -0.010 0.000 0.285 290 E C -0.962 175.749 176.600 0.184 0.000 1.188 290 E CA -0.503 55.945 56.400 0.080 0.000 1.214 290 E CB -0.444 29.262 29.700 0.011 0.000 1.210 290 E HN 0.184 nan 8.360 nan 0.000 0.477 291 F N 2.022 122.000 119.950 0.047 0.000 2.424 291 F HA 0.400 4.922 4.527 -0.008 0.000 0.356 291 F C -0.127 175.764 175.800 0.152 0.000 1.110 291 F CA -1.130 56.944 58.000 0.123 0.000 1.161 291 F CB 1.131 40.167 39.000 0.061 0.000 1.115 291 F HN 0.268 nan 8.300 nan 0.000 0.507 292 A N 7.432 130.091 122.820 -0.268 0.000 2.801 292 A HA 0.623 4.937 4.320 -0.010 0.000 0.344 292 A C -1.427 175.872 177.584 -0.475 0.000 1.322 292 A CA -0.215 51.658 52.037 -0.274 0.000 0.913 292 A CB -0.748 18.143 19.000 -0.181 0.000 1.140 292 A HN 0.616 nan 8.150 nan 0.000 0.487 293 F N 0.598 120.210 119.950 -0.562 0.000 2.619 293 F HA 0.524 5.046 4.527 -0.007 0.000 0.308 293 F C -2.189 173.520 175.800 -0.152 0.000 1.097 293 F CA -1.652 56.110 58.000 -0.395 0.000 0.953 293 F CB 1.753 40.416 39.000 -0.560 0.000 1.287 293 F HN 0.319 nan 8.300 nan 0.000 0.446 294 P HA -0.029 nan 4.420 nan 0.000 0.269 294 P C -1.006 176.368 177.300 0.123 0.000 1.205 294 P CA -0.192 62.951 63.100 0.072 0.000 0.780 294 P CB 0.437 32.174 31.700 0.062 0.000 0.858 295 Q N 1.887 121.739 119.800 0.085 0.000 3.006 295 Q HA 0.224 4.558 4.340 -0.010 0.000 0.260 295 Q C -0.763 175.288 176.000 0.084 0.000 1.356 295 Q CA -0.163 55.694 55.803 0.091 0.000 1.070 295 Q CB -0.616 28.160 28.738 0.065 0.000 1.507 295 Q HN 0.419 nan 8.270 nan 0.000 0.568 296 I N 2.999 123.632 120.570 0.105 0.000 2.325 296 I HA 0.220 4.384 4.170 -0.010 0.000 0.291 296 I C 0.046 176.221 176.117 0.097 0.000 1.019 296 I CA -0.431 60.925 61.300 0.092 0.000 1.302 296 I CB 1.061 39.121 38.000 0.100 0.000 1.401 296 I HN 0.206 nan 8.210 nan 0.000 0.485 297 K N 4.444 124.892 120.400 0.081 0.000 2.098 297 K HA 0.612 4.926 4.320 -0.010 0.000 0.257 297 K C -0.005 176.648 176.600 0.088 0.000 0.999 297 K CA -0.672 55.664 56.287 0.081 0.000 0.924 297 K CB 1.089 33.628 32.500 0.066 0.000 1.028 297 K HN 0.683 nan 8.250 nan 0.000 0.466 298 A N 2.786 125.647 122.820 0.068 0.000 2.450 298 A HA 0.063 4.377 4.320 -0.010 0.000 0.255 298 A C -0.278 177.324 177.584 0.030 0.000 1.096 298 A CA -0.422 51.626 52.037 0.019 0.000 0.778 298 A CB -0.135 18.833 19.000 -0.053 0.000 1.031 298 A HN 0.832 nan 8.150 nan 0.000 0.494 299 H N 2.128 121.144 119.070 -0.090 0.000 2.818 299 H HA 0.404 4.953 4.556 -0.010 0.000 0.269 299 H C -2.691 172.569 175.328 -0.113 0.000 1.277 299 H CA -2.503 53.500 56.048 -0.075 0.000 1.290 299 H CB -0.896 28.825 29.762 -0.070 0.000 1.479 299 H HN 0.356 nan 8.280 nan 0.000 0.507 300 P HA -0.255 nan 4.420 nan 0.000 0.271 300 P C 0.279 177.503 177.300 -0.126 0.000 1.141 300 P CA 0.830 63.884 63.100 -0.077 0.000 0.750 300 P CB 0.463 32.188 31.700 0.042 0.000 0.733 301 W N 1.416 122.668 121.300 -0.080 0.000 2.342 301 W HA -0.167 4.488 4.660 -0.009 0.000 0.297 301 W C 2.333 178.863 176.519 0.019 0.000 1.213 301 W CA 1.778 59.090 57.345 -0.056 0.000 1.251 301 W CB -1.248 28.239 29.460 0.045 0.000 1.136 301 W HN 0.326 nan 8.180 nan 0.000 0.526 302 T N -0.221 114.493 114.554 0.267 0.000 2.977 302 T HA -0.198 4.146 4.350 -0.010 0.000 0.271 302 T C 1.525 176.304 174.700 0.132 0.000 1.105 302 T CA 1.380 63.600 62.100 0.201 0.000 1.116 302 T CB -0.208 68.740 68.868 0.134 0.000 0.878 302 T HN -0.061 nan 8.240 nan 0.000 0.509 303 K N 0.750 121.191 120.400 0.068 0.000 2.379 303 K HA 0.180 4.494 4.320 -0.010 0.000 0.194 303 K C 1.653 178.240 176.600 -0.021 0.000 1.031 303 K CA 0.248 56.560 56.287 0.042 0.000 1.037 303 K CB 0.011 32.556 32.500 0.075 0.000 0.824 303 K HN 0.153 nan 8.250 nan 0.000 0.516 304 V N 0.241 120.074 119.914 -0.136 0.000 2.500 304 V HA 0.136 4.250 4.120 -0.010 0.000 0.243 304 V C 0.590 176.434 176.094 -0.416 0.000 1.039 304 V CA 0.790 62.866 62.300 -0.373 0.000 1.053 304 V CB -0.310 31.099 31.823 -0.689 0.000 0.695 304 V HN -0.015 nan 8.190 nan 0.000 0.463 305 F N -0.152 119.821 119.950 0.039 0.000 2.411 305 F HA 0.547 5.068 4.527 -0.010 0.000 0.324 305 F C 0.998 176.807 175.800 0.015 0.000 1.086 305 F CA -1.237 56.774 58.000 0.018 0.000 1.028 305 F CB 0.319 39.324 39.000 0.007 0.000 1.284 305 F HN -0.165 nan 8.300 nan 0.000 0.501 306 R N 1.233 121.865 120.500 0.220 0.000 2.734 306 R HA 0.055 4.389 4.340 -0.010 0.000 0.266 306 R C -1.745 174.619 176.300 0.106 0.000 1.044 306 R CA -1.009 55.163 56.100 0.120 0.000 1.128 306 R CB -0.360 29.995 30.300 0.093 0.000 1.010 306 R HN 0.331 nan 8.270 nan 0.000 0.461 307 P HA -0.165 nan 4.420 nan 0.000 0.216 307 P C 0.759 178.086 177.300 0.046 0.000 1.150 307 P CA 1.199 64.333 63.100 0.057 0.000 0.843 307 P CB 0.222 31.948 31.700 0.043 0.000 0.787 308 R N -1.197 119.326 120.500 0.039 0.000 2.280 308 R HA 0.075 4.409 4.340 -0.010 0.000 0.207 308 R C 0.393 176.700 176.300 0.013 0.000 1.043 308 R CA 0.578 56.693 56.100 0.025 0.000 1.006 308 R CB -1.512 28.802 30.300 0.023 0.000 0.885 308 R HN 0.225 nan 8.270 nan 0.000 0.467 309 T N 4.031 118.594 114.554 0.016 0.000 2.831 309 T HA 0.059 4.403 4.350 -0.010 0.000 0.291 309 T C -2.311 172.356 174.700 -0.056 0.000 0.981 309 T CA -0.651 61.426 62.100 -0.039 0.000 1.174 309 T CB 0.693 69.530 68.868 -0.052 0.000 0.929 309 T HN 0.009 nan 8.240 nan 0.000 0.532 310 P HA 0.112 nan 4.420 nan 0.000 0.264 310 P C -1.843 175.408 177.300 -0.081 0.000 1.193 310 P CA -1.242 61.836 63.100 -0.036 0.000 0.763 310 P CB 0.283 32.002 31.700 0.033 0.000 0.810 311 P HA -0.218 nan 4.420 nan 0.000 0.216 311 P C 1.099 178.352 177.300 -0.078 0.000 1.153 311 P CA 1.522 64.594 63.100 -0.047 0.000 0.858 311 P CB 0.079 31.773 31.700 -0.010 0.000 0.789 312 E N -0.487 119.699 120.200 -0.022 0.000 2.110 312 E HA -0.145 4.199 4.350 -0.010 0.000 0.193 312 E C 2.118 178.571 176.600 -0.245 0.000 0.988 312 E CA 1.487 57.907 56.400 0.034 0.000 0.804 312 E CB -1.156 28.664 29.700 0.200 0.000 0.745 312 E HN 0.161 nan 8.360 nan 0.000 0.458 313 A N 0.674 123.217 122.820 -0.461 0.000 1.902 313 A HA -0.177 4.138 4.320 -0.010 0.000 0.217 313 A C 2.243 179.307 177.584 -0.867 0.000 1.181 313 A CA 1.345 52.713 52.037 -1.115 0.000 0.623 313 A CB -0.650 17.791 19.000 -0.932 0.000 0.818 313 A HN 0.215 nan 8.150 nan 0.000 0.443 314 I N -0.421 119.787 120.570 -0.603 0.000 2.315 314 I HA -0.226 3.938 4.170 -0.010 0.000 0.248 314 I C 2.935 178.763 176.117 -0.480 0.000 1.117 314 I CA 0.858 61.859 61.300 -0.498 0.000 1.404 314 I CB -0.350 37.544 38.000 -0.176 0.000 1.071 314 I HN 0.360 nan 8.210 nan 0.000 0.419 315 A N 0.974 123.586 122.820 -0.347 0.000 1.902 315 A HA -0.191 4.124 4.320 -0.010 0.000 0.217 315 A C 2.388 179.753 177.584 -0.365 0.000 1.181 315 A CA 1.326 53.215 52.037 -0.247 0.000 0.623 315 A CB -0.832 18.149 19.000 -0.032 0.000 0.818 315 A HN 0.399 nan 8.150 nan 0.000 0.443 316 L N -0.452 120.416 121.223 -0.593 0.000 2.042 316 L HA -0.262 4.072 4.340 -0.010 0.000 0.210 316 L C 2.667 179.206 176.870 -0.551 0.000 1.076 316 L CA 1.938 56.336 54.840 -0.738 0.000 0.749 316 L CB -0.478 41.005 42.059 -0.960 0.000 0.893 316 L HN 0.559 nan 8.230 nan 0.000 0.432 317 C N -0.508 118.398 119.300 -0.656 0.000 2.413 317 C HA -0.172 4.282 4.460 -0.010 0.000 0.276 317 C C 3.208 177.703 174.990 -0.825 0.000 1.236 317 C CA 1.185 59.778 59.018 -0.708 0.000 1.735 317 C CB -1.068 26.158 27.740 -0.856 0.000 2.031 317 C HN 0.757 nan 8.230 nan 0.000 0.474 318 S N 0.932 116.014 115.700 -1.030 0.000 2.400 318 S HA -0.174 4.290 4.470 -0.010 0.000 0.232 318 S C 1.728 176.169 174.600 -0.265 0.000 1.025 318 S CA 1.240 58.990 58.200 -0.750 0.000 0.993 318 S CB -0.381 62.447 63.200 -0.620 0.000 0.808 318 S HN 0.524 nan 8.310 nan 0.000 0.478 319 R N 0.041 120.397 120.500 -0.240 0.000 2.276 319 R HA 0.391 4.725 4.340 -0.010 0.000 0.196 319 R C 1.433 177.683 176.300 -0.083 0.000 0.961 319 R CA 0.151 56.189 56.100 -0.104 0.000 1.024 319 R CB -0.849 29.413 30.300 -0.064 0.000 0.940 319 R HN 0.381 nan 8.270 nan 0.000 0.480 320 L N -0.444 120.690 121.223 -0.148 0.000 2.286 320 L HA 0.205 4.539 4.340 -0.010 0.000 0.203 320 L C 0.830 177.658 176.870 -0.071 0.000 1.068 320 L CA 1.013 55.800 54.840 -0.089 0.000 0.811 320 L CB -0.179 41.808 42.059 -0.119 0.000 0.989 320 L HN -0.050 nan 8.230 nan 0.000 0.467 321 L N 1.411 122.529 121.223 -0.175 0.000 2.422 321 L HA 0.223 4.557 4.340 -0.010 0.000 0.256 321 L C -0.254 176.684 176.870 0.113 0.000 1.202 321 L CA -0.119 54.571 54.840 -0.251 0.000 1.119 321 L CB -0.267 41.626 42.059 -0.277 0.000 1.383 321 L HN 0.110 nan 8.230 nan 0.000 0.411 322 E N 0.291 120.659 120.200 0.280 0.000 2.227 322 E HA 0.175 4.519 4.350 -0.010 0.000 0.268 322 E C 0.029 176.815 176.600 0.309 0.000 0.907 322 E CA -0.651 55.893 56.400 0.241 0.000 0.786 322 E CB 1.901 31.711 29.700 0.184 0.000 1.191 322 E HN 0.260 nan 8.360 nan 0.000 0.411 323 Y N 0.999 121.444 120.300 0.243 0.000 2.163 323 Y HA -0.125 4.420 4.550 -0.009 0.000 0.288 323 Y C 1.380 177.317 175.900 0.061 0.000 1.136 323 Y CA 0.892 59.054 58.100 0.104 0.000 1.147 323 Y CB 0.262 38.746 38.460 0.040 0.000 0.987 323 Y HN 0.256 nan 8.280 nan 0.000 0.509 324 T N 3.943 118.644 114.554 0.245 0.000 2.751 324 T HA 0.005 4.349 4.350 -0.010 0.000 0.290 324 T C -1.566 173.215 174.700 0.135 0.000 0.919 324 T CA -1.109 61.077 62.100 0.144 0.000 1.136 324 T CB 0.790 69.725 68.868 0.112 0.000 0.875 324 T HN 0.192 nan 8.240 nan 0.000 0.532 325 P HA -0.127 nan 4.420 nan 0.000 0.219 325 P C 1.535 178.895 177.300 0.101 0.000 1.146 325 P CA 1.123 64.291 63.100 0.114 0.000 0.808 325 P CB -0.178 31.575 31.700 0.088 0.000 0.779 326 T N -3.603 110.998 114.554 0.078 0.000 3.113 326 T HA 0.254 4.598 4.350 -0.010 0.000 0.256 326 T C 1.834 176.573 174.700 0.066 0.000 1.131 326 T CA 0.682 62.820 62.100 0.063 0.000 1.074 326 T CB -0.593 68.301 68.868 0.044 0.000 0.944 326 T HN 0.016 nan 8.240 nan 0.000 0.516 327 A N 1.224 124.092 122.820 0.081 0.000 2.132 327 A HA 0.310 4.624 4.320 -0.010 0.000 0.213 327 A C 1.333 178.964 177.584 0.078 0.000 1.154 327 A CA -0.389 51.694 52.037 0.077 0.000 0.753 327 A CB -0.206 18.847 19.000 0.089 0.000 0.826 327 A HN 0.468 nan 8.150 nan 0.000 0.469 328 R N -0.164 120.395 120.500 0.099 0.000 2.543 328 R HA 0.320 4.654 4.340 -0.010 0.000 0.277 328 R C -0.621 175.715 176.300 0.060 0.000 1.074 328 R CA -0.699 55.458 56.100 0.093 0.000 1.076 328 R CB 0.317 30.705 30.300 0.147 0.000 0.993 328 R HN 0.198 nan 8.270 nan 0.000 0.459 329 L N 1.540 122.777 121.223 0.024 0.000 2.492 329 L HA -0.031 4.303 4.340 -0.010 0.000 0.280 329 L C 1.002 177.876 176.870 0.007 0.000 1.240 329 L CA 0.893 55.730 54.840 -0.005 0.000 0.831 329 L CB 0.199 42.222 42.059 -0.061 0.000 1.100 329 L HN 0.772 nan 8.230 nan 0.000 0.505 330 T N -0.362 114.196 114.554 0.006 0.000 2.918 330 T HA 0.368 4.712 4.350 -0.010 0.000 0.283 330 T C -1.767 172.929 174.700 -0.007 0.000 1.001 330 T CA -1.607 60.522 62.100 0.048 0.000 1.041 330 T CB 1.152 70.055 68.868 0.058 0.000 1.028 330 T HN 0.530 nan 8.240 nan 0.000 0.511 331 P HA -0.110 nan 4.420 nan 0.000 0.217 331 P C 1.551 178.832 177.300 -0.030 0.000 1.148 331 P CA 0.523 63.640 63.100 0.027 0.000 0.828 331 P CB 0.062 31.831 31.700 0.115 0.000 0.783 332 L N 0.293 121.525 121.223 0.015 0.000 2.109 332 L HA -0.050 4.284 4.340 -0.010 0.000 0.207 332 L C 2.325 179.184 176.870 -0.019 0.000 1.086 332 L CA 1.758 56.605 54.840 0.012 0.000 0.760 332 L CB -1.134 40.938 42.059 0.023 0.000 0.910 332 L HN -0.122 nan 8.230 nan 0.000 0.437 333 E N -0.852 119.331 120.200 -0.028 0.000 2.204 333 E HA -0.150 4.194 4.350 -0.010 0.000 0.194 333 E C 2.146 178.744 176.600 -0.003 0.000 0.989 333 E CA 0.867 57.259 56.400 -0.014 0.000 0.824 333 E CB -0.171 29.523 29.700 -0.011 0.000 0.756 333 E HN 0.599 nan 8.360 nan 0.000 0.477 334 A N 0.671 123.411 122.820 -0.132 0.000 1.897 334 A HA -0.154 4.160 4.320 -0.010 0.000 0.215 334 A C 2.344 180.031 177.584 0.172 0.000 1.181 334 A CA 0.862 52.785 52.037 -0.190 0.000 0.620 334 A CB -0.751 17.601 19.000 -1.080 0.000 0.821 334 A HN 0.353 nan 8.150 nan 0.000 0.443 335 C N -0.761 118.571 119.300 0.055 0.000 2.410 335 C HA 0.041 4.495 4.460 -0.010 0.000 0.281 335 C C 2.896 178.132 174.990 0.411 0.000 1.318 335 C CA 0.905 60.009 59.018 0.143 0.000 1.776 335 C CB -1.277 26.438 27.740 -0.042 0.000 1.942 335 C HN 0.661 nan 8.230 nan 0.000 0.508 336 A N -1.435 121.545 122.820 0.265 0.000 2.275 336 A HA 0.077 4.391 4.320 -0.010 0.000 0.212 336 A C 0.803 178.525 177.584 0.230 0.000 1.201 336 A CA 0.084 52.252 52.037 0.217 0.000 0.843 336 A CB -0.673 18.373 19.000 0.077 0.000 0.873 336 A HN 0.756 nan 8.150 nan 0.000 0.492 337 H N 1.034 120.260 119.070 0.261 0.000 2.790 337 H HA 0.086 4.636 4.556 -0.010 0.000 0.358 337 H C 1.607 177.026 175.328 0.152 0.000 1.103 337 H CA 0.886 57.036 56.048 0.170 0.000 1.426 337 H CB 1.175 31.021 29.762 0.140 0.000 1.424 337 H HN 0.360 nan 8.280 nan 0.000 0.599 338 S N 4.171 119.771 115.700 -0.168 0.000 2.440 338 S HA -0.214 4.251 4.470 -0.010 0.000 0.238 338 S C 1.967 176.655 174.600 0.146 0.000 1.010 338 S CA 0.957 59.156 58.200 -0.003 0.000 0.972 338 S CB -0.553 62.579 63.200 -0.113 0.000 0.774 338 S HN 0.639 nan 8.310 nan 0.000 0.501 339 F N 1.954 122.014 119.950 0.183 0.000 2.269 339 F HA 0.129 4.650 4.527 -0.010 0.000 0.301 339 F C 0.996 176.588 175.800 -0.346 0.000 1.082 339 F CA 0.344 58.223 58.000 -0.202 0.000 1.360 339 F CB -0.429 38.254 39.000 -0.528 0.000 1.041 339 F HN 0.197 nan 8.300 nan 0.000 0.512 340 F N 0.080 120.021 119.950 -0.015 0.000 2.693 340 F HA 0.123 4.644 4.527 -0.010 0.000 0.303 340 F C 1.748 177.489 175.800 -0.099 0.000 1.097 340 F CA -0.269 57.650 58.000 -0.136 0.000 1.330 340 F CB -0.821 38.245 39.000 0.109 0.000 1.067 340 F HN -0.132 nan 8.300 nan 0.000 0.565 341 D N 0.667 121.094 120.400 0.046 0.000 2.190 341 D HA -0.232 4.402 4.640 -0.010 0.000 0.200 341 D C 2.127 178.426 176.300 -0.003 0.000 0.992 341 D CA 1.172 55.192 54.000 0.032 0.000 0.854 341 D CB -0.178 40.625 40.800 0.004 0.000 0.936 341 D HN 0.402 nan 8.370 nan 0.000 0.462 342 E N 0.123 120.285 120.200 -0.064 0.000 2.153 342 E HA -0.128 4.216 4.350 -0.010 0.000 0.194 342 E C 2.091 178.663 176.600 -0.047 0.000 0.988 342 E CA 0.392 56.747 56.400 -0.075 0.000 0.811 342 E CB -0.005 29.615 29.700 -0.134 0.000 0.746 342 E HN 0.291 nan 8.360 nan 0.000 0.466 343 L N -0.151 121.047 121.223 -0.042 0.000 2.291 343 L HA -0.071 4.263 4.340 -0.010 0.000 0.214 343 L C 2.326 179.294 176.870 0.164 0.000 1.120 343 L CA 0.733 55.549 54.840 -0.040 0.000 0.799 343 L CB -0.182 41.746 42.059 -0.217 0.000 0.925 343 L HN -0.001 nan 8.230 nan 0.000 0.446 344 R N -0.509 120.096 120.500 0.175 0.000 2.310 344 R HA 0.018 4.352 4.340 -0.010 0.000 0.202 344 R C 0.312 176.702 176.300 0.149 0.000 0.933 344 R CA -0.143 56.080 56.100 0.205 0.000 1.054 344 R CB -0.009 30.328 30.300 0.062 0.000 0.985 344 R HN 0.184 nan 8.270 nan 0.000 0.489 345 D N 0.958 121.406 120.400 0.080 0.000 2.383 345 D HA 0.030 4.664 4.640 -0.010 0.000 0.252 345 D C -1.731 174.528 176.300 -0.068 0.000 1.166 345 D CA -2.013 51.985 54.000 -0.003 0.000 0.879 345 D CB 1.689 42.469 40.800 -0.032 0.000 1.164 345 D HN -0.127 nan 8.370 nan 0.000 0.462 346 P HA -0.116 nan 4.420 nan 0.000 0.216 346 P C 0.468 177.617 177.300 -0.250 0.000 1.150 346 P CA 1.024 63.804 63.100 -0.534 0.000 0.843 346 P CB 0.269 31.667 31.700 -0.503 0.000 0.787 347 N N -0.935 117.675 118.700 -0.149 0.000 2.314 347 N HA 0.032 4.766 4.740 -0.010 0.000 0.200 347 N C 0.113 175.579 175.510 -0.073 0.000 1.135 347 N CA -0.013 52.979 53.050 -0.097 0.000 0.835 347 N CB -0.004 38.435 38.487 -0.081 0.000 0.989 347 N HN 0.068 nan 8.380 nan 0.000 0.478 348 V N 1.460 121.335 119.914 -0.065 0.000 2.655 348 V HA 0.059 4.173 4.120 -0.010 0.000 0.300 348 V C -0.140 175.918 176.094 -0.059 0.000 1.044 348 V CA 0.448 62.712 62.300 -0.060 0.000 1.095 348 V CB 0.540 32.338 31.823 -0.042 0.000 0.952 348 V HN 0.057 nan 8.190 nan 0.000 0.485 349 K N 5.194 125.549 120.400 -0.075 0.000 2.533 349 K HA 0.524 4.838 4.320 -0.010 0.000 0.272 349 K C -1.053 175.490 176.600 -0.096 0.000 0.985 349 K CA -0.678 55.568 56.287 -0.068 0.000 0.876 349 K CB 2.044 34.512 32.500 -0.052 0.000 1.452 349 K HN 0.607 nan 8.250 nan 0.000 0.439 350 L N 1.884 123.061 121.223 -0.077 0.000 2.456 350 L HA 0.218 4.552 4.340 -0.010 0.000 0.257 350 L C -1.255 175.569 176.870 -0.075 0.000 1.162 350 L CA -1.704 53.079 54.840 -0.095 0.000 0.808 350 L CB 0.218 42.270 42.059 -0.013 0.000 1.136 350 L HN 0.341 nan 8.230 nan 0.000 0.466 351 P HA -0.151 nan 4.420 nan 0.000 0.215 351 P C 0.734 178.051 177.300 0.028 0.000 1.153 351 P CA 1.106 64.191 63.100 -0.024 0.000 0.853 351 P CB -0.040 31.682 31.700 0.037 0.000 0.788 352 N N -0.775 117.962 118.700 0.061 0.000 2.567 352 N HA -0.006 4.729 4.740 -0.010 0.000 0.195 352 N C 1.270 176.795 175.510 0.025 0.000 1.242 352 N CA 1.093 54.174 53.050 0.051 0.000 0.884 352 N CB -1.178 37.350 38.487 0.067 0.000 1.007 352 N HN 0.232 nan 8.380 nan 0.000 0.450 353 G N -0.168 108.637 108.800 0.008 0.000 2.267 353 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.257 353 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.257 353 G C 0.331 175.229 174.900 -0.004 0.000 0.998 353 G CA 0.300 45.399 45.100 -0.002 0.000 0.620 353 G HN 0.530 nan 8.290 nan 0.000 0.529 354 R N 0.781 121.284 120.500 0.004 0.000 2.738 354 R HA 0.385 4.719 4.340 -0.010 0.000 0.275 354 R C -0.216 176.079 176.300 -0.008 0.000 1.121 354 R CA -0.212 55.890 56.100 0.003 0.000 1.207 354 R CB 0.286 30.594 30.300 0.013 0.000 1.141 354 R HN 0.250 nan 8.270 nan 0.000 0.571 355 D N 0.830 121.226 120.400 -0.007 0.000 2.313 355 D HA 0.059 4.693 4.640 -0.010 0.000 0.247 355 D C 0.042 176.329 176.300 -0.021 0.000 1.094 355 D CA 0.095 54.087 54.000 -0.013 0.000 0.925 355 D CB 1.333 42.130 40.800 -0.005 0.000 1.188 355 D HN 0.473 nan 8.370 nan 0.000 0.430 356 T N -0.726 113.806 114.554 -0.037 0.000 2.860 356 T HA 0.357 4.701 4.350 -0.010 0.000 0.299 356 T C -2.244 172.415 174.700 -0.069 0.000 1.045 356 T CA -1.288 60.776 62.100 -0.060 0.000 1.071 356 T CB 0.758 69.567 68.868 -0.098 0.000 0.985 356 T HN 0.059 nan 8.240 nan 0.000 0.537 357 P HA 0.342 nan 4.420 nan 0.000 0.272 357 P C -0.636 176.574 177.300 -0.150 0.000 1.254 357 P CA -0.548 62.500 63.100 -0.086 0.000 0.795 357 P CB 0.030 31.689 31.700 -0.068 0.000 1.022 358 A N 1.342 124.072 122.820 -0.149 0.000 2.476 358 A HA 0.157 4.471 4.320 -0.010 0.000 0.275 358 A C 0.688 178.086 177.584 -0.309 0.000 1.133 358 A CA 0.157 52.077 52.037 -0.196 0.000 0.797 358 A CB -1.121 17.794 19.000 -0.142 0.000 1.081 358 A HN 0.540 nan 8.150 nan 0.000 0.510 359 L N 1.801 122.683 121.223 -0.568 0.000 2.766 359 L HA 0.241 4.575 4.340 -0.010 0.000 0.242 359 L C 0.261 176.751 176.870 -0.633 0.000 1.136 359 L CA 0.396 54.846 54.840 -0.650 0.000 0.933 359 L CB 0.007 41.501 42.059 -0.942 0.000 1.241 359 L HN 0.837 nan 8.230 nan 0.000 0.522 360 F N -0.847 119.118 119.950 0.025 0.000 2.746 360 F HA 0.145 4.665 4.527 -0.010 0.000 0.320 360 F C 1.090 176.968 175.800 0.130 0.000 1.097 360 F CA -0.785 57.322 58.000 0.179 0.000 1.195 360 F CB 0.171 39.259 39.000 0.146 0.000 1.056 360 F HN 0.104 nan 8.300 nan 0.000 0.562 361 N N 1.605 120.326 118.700 0.034 0.000 3.167 361 N HA -0.057 4.677 4.740 -0.010 0.000 0.318 361 N C -0.625 174.868 175.510 -0.028 0.000 1.268 361 N CA 0.000 53.061 53.050 0.018 0.000 1.197 361 N CB -1.259 37.190 38.487 -0.063 0.000 1.464 361 N HN 0.059 nan 8.380 nan 0.000 0.555 362 F N 0.680 120.682 119.950 0.087 0.000 2.506 362 F HA 0.153 4.674 4.527 -0.010 0.000 0.351 362 F C 1.796 177.641 175.800 0.075 0.000 1.136 362 F CA -0.181 57.873 58.000 0.090 0.000 1.298 362 F CB 0.596 39.660 39.000 0.107 0.000 1.145 362 F HN 0.140 nan 8.300 nan 0.000 0.593 363 T N -1.929 112.788 114.554 0.271 0.000 2.936 363 T HA 0.251 4.595 4.350 -0.010 0.000 0.282 363 T C 0.980 175.791 174.700 0.185 0.000 1.003 363 T CA -0.641 61.574 62.100 0.191 0.000 1.005 363 T CB 1.363 70.335 68.868 0.174 0.000 1.097 363 T HN 0.535 nan 8.240 nan 0.000 0.532 364 T N 0.516 115.144 114.554 0.122 0.000 2.788 364 T HA -0.136 4.208 4.350 -0.010 0.000 0.268 364 T C 1.963 176.707 174.700 0.075 0.000 1.044 364 T CA 1.713 63.862 62.100 0.082 0.000 1.139 364 T CB -0.436 68.461 68.868 0.048 0.000 0.867 364 T HN 0.715 nan 8.240 nan 0.000 0.454 365 Q N 1.426 121.277 119.800 0.085 0.000 2.096 365 Q HA -0.129 4.205 4.340 -0.010 0.000 0.204 365 Q C 1.993 178.052 176.000 0.099 0.000 0.982 365 Q CA 1.744 57.568 55.803 0.035 0.000 0.850 365 Q CB -0.254 28.518 28.738 0.057 0.000 0.901 365 Q HN 0.613 nan 8.270 nan 0.000 0.422 366 E N -0.743 119.602 120.200 0.241 0.000 2.208 366 E HA -0.073 4.271 4.350 -0.010 0.000 0.193 366 E C 1.648 178.380 176.600 0.220 0.000 0.988 366 E CA 0.905 57.489 56.400 0.307 0.000 0.828 366 E CB 0.060 30.038 29.700 0.462 0.000 0.763 366 E HN 0.374 nan 8.360 nan 0.000 0.478 367 L N 0.760 122.077 121.223 0.156 0.000 2.529 367 L HA -0.003 4.331 4.340 -0.010 0.000 0.223 367 L C 2.373 179.259 176.870 0.028 0.000 1.113 367 L CA 0.229 55.105 54.840 0.060 0.000 0.861 367 L CB -0.143 41.929 42.059 0.022 0.000 1.012 367 L HN 0.097 nan 8.230 nan 0.000 0.461 368 S N 0.046 115.763 115.700 0.028 0.000 2.413 368 S HA -0.293 4.171 4.470 -0.010 0.000 0.237 368 S C 2.117 176.715 174.600 -0.004 0.000 1.044 368 S CA 1.759 59.958 58.200 -0.003 0.000 1.024 368 S CB -0.857 62.323 63.200 -0.034 0.000 0.829 368 S HN 0.590 nan 8.310 nan 0.000 0.475 369 S N 1.296 117.002 115.700 0.010 0.000 2.474 369 S HA 0.019 4.483 4.470 -0.010 0.000 0.235 369 S C 0.674 175.277 174.600 0.004 0.000 0.997 369 S CA 0.635 58.842 58.200 0.013 0.000 0.949 369 S CB -0.695 62.527 63.200 0.036 0.000 0.766 369 S HN 0.830 nan 8.310 nan 0.000 0.517 370 N N 0.109 118.806 118.700 -0.004 0.000 3.409 370 N HA 0.164 4.898 4.740 -0.010 0.000 0.169 370 N C -2.933 172.559 175.510 -0.030 0.000 1.443 370 N CA -0.655 52.386 53.050 -0.015 0.000 0.933 370 N CB 0.555 39.034 38.487 -0.014 0.000 1.669 370 N HN -0.103 nan 8.380 nan 0.000 0.640 371 P HA -0.130 nan 4.420 nan 0.000 0.218 371 P C -1.620 175.653 177.300 -0.046 0.000 1.154 371 P CA 1.376 64.457 63.100 -0.032 0.000 0.872 371 P CB -0.392 31.297 31.700 -0.018 0.000 0.790 372 P HA -0.137 nan 4.420 nan 0.000 0.220 372 P C 1.219 178.485 177.300 -0.056 0.000 1.144 372 P CA 1.104 64.180 63.100 -0.040 0.000 0.800 372 P CB -0.553 31.128 31.700 -0.030 0.000 0.772 373 L N -1.738 119.443 121.223 -0.070 0.000 2.376 373 L HA -0.078 4.256 4.340 -0.010 0.000 0.219 373 L C 2.273 179.060 176.870 -0.138 0.000 1.133 373 L CA 0.730 55.515 54.840 -0.092 0.000 0.816 373 L CB -0.841 41.161 42.059 -0.096 0.000 0.933 373 L HN -0.014 nan 8.230 nan 0.000 0.449 374 A N -0.240 122.493 122.820 -0.146 0.000 2.024 374 A HA -0.221 4.093 4.320 -0.010 0.000 0.220 374 A C 2.309 179.821 177.584 -0.120 0.000 1.164 374 A CA 2.196 54.131 52.037 -0.170 0.000 0.643 374 A CB -0.761 18.175 19.000 -0.107 0.000 0.806 374 A HN 0.356 nan 8.150 nan 0.000 0.451 375 T N 0.017 114.518 114.554 -0.088 0.000 2.778 375 T HA -0.142 4.202 4.350 -0.010 0.000 0.269 375 T C 1.611 176.266 174.700 -0.075 0.000 1.050 375 T CA 1.823 63.880 62.100 -0.070 0.000 1.137 375 T CB -0.339 68.496 68.868 -0.054 0.000 0.860 375 T HN 0.552 nan 8.240 nan 0.000 0.468 376 I N -0.568 119.956 120.570 -0.075 0.000 3.300 376 I HA 0.117 4.281 4.170 -0.010 0.000 0.279 376 I C 2.006 178.095 176.117 -0.046 0.000 1.172 376 I CA 0.275 61.543 61.300 -0.053 0.000 1.431 376 I CB -0.199 37.786 38.000 -0.024 0.000 1.240 376 I HN 0.100 nan 8.210 nan 0.000 0.453 377 L N 1.485 122.659 121.223 -0.083 0.000 2.081 377 L HA -0.127 4.207 4.340 -0.010 0.000 0.212 377 L C 0.926 177.836 176.870 0.066 0.000 1.080 377 L CA 1.437 56.244 54.840 -0.055 0.000 0.754 377 L CB -0.370 41.346 42.059 -0.571 0.000 0.893 377 L HN 0.196 nan 8.230 nan 0.000 0.433 378 I N 0.590 121.117 120.570 -0.071 0.000 2.337 378 I HA 0.239 4.403 4.170 -0.010 0.000 0.285 378 I C -2.182 173.755 176.117 -0.300 0.000 1.041 378 I CA -2.075 59.147 61.300 -0.130 0.000 1.199 378 I CB 0.935 38.918 38.000 -0.029 0.000 1.370 378 I HN -0.217 nan 8.210 nan 0.000 0.470 379 P HA 0.051 nan 4.420 nan 0.000 0.267 379 P C -2.004 175.077 177.300 -0.364 0.000 1.201 379 P CA -0.819 61.989 63.100 -0.488 0.000 0.775 379 P CB 0.106 31.365 31.700 -0.735 0.000 0.854 380 P HA -0.238 nan 4.420 nan 0.000 0.215 380 P C 1.384 178.624 177.300 -0.099 0.000 1.157 380 P CA 1.624 64.661 63.100 -0.105 0.000 0.874 380 P CB -0.618 31.058 31.700 -0.040 0.000 0.790 381 H N -1.144 117.864 119.070 -0.105 0.000 2.545 381 H HA 0.153 4.703 4.556 -0.010 0.000 0.282 381 H C 1.216 176.504 175.328 -0.067 0.000 1.020 381 H CA 1.211 57.215 56.048 -0.074 0.000 1.243 381 H CB -0.445 29.278 29.762 -0.064 0.000 1.377 381 H HN 0.048 nan 8.280 nan 0.000 0.581 382 A N 1.230 123.708 122.820 -0.571 0.000 2.275 382 A HA 0.145 4.459 4.320 -0.010 0.000 0.212 382 A C 2.071 179.567 177.584 -0.146 0.000 1.201 382 A CA -0.319 51.493 52.037 -0.375 0.000 0.843 382 A CB -0.090 18.617 19.000 -0.488 0.000 0.873 382 A HN 0.333 nan 8.150 nan 0.000 0.492 383 R N -0.449 119.977 120.500 -0.123 0.000 2.393 383 R HA 0.323 4.657 4.340 -0.010 0.000 0.244 383 R C -0.555 175.729 176.300 -0.027 0.000 0.920 383 R CA -0.089 55.975 56.100 -0.060 0.000 1.076 383 R CB 0.228 30.490 30.300 -0.064 0.000 1.119 383 R HN 0.404 nan 8.270 nan 0.000 0.524 384 I N 3.215 123.776 120.570 -0.014 0.000 2.329 384 I HA -0.071 4.093 4.170 -0.010 0.000 0.295 384 I C 1.767 177.891 176.117 0.011 0.000 1.109 384 I CA 0.043 61.347 61.300 0.007 0.000 1.297 384 I CB 1.109 39.125 38.000 0.027 0.000 1.433 384 I HN 0.231 nan 8.210 nan 0.000 0.509 385 Q N 6.578 126.382 119.800 0.007 0.000 2.124 385 Q HA -0.028 4.306 4.340 -0.010 0.000 0.202 385 Q C 1.051 177.058 176.000 0.013 0.000 0.977 385 Q CA 0.806 56.614 55.803 0.010 0.000 0.850 385 Q CB -0.059 28.684 28.738 0.007 0.000 0.901 385 Q HN 0.755 nan 8.270 nan 0.000 0.429 386 A N 0.000 122.827 122.820 0.012 0.000 2.254 386 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 386 A CA 0.000 52.045 52.037 0.013 0.000 0.836 386 A CB 0.000 19.010 19.000 0.017 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486