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 2hv6_1_B DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAXXXXXXG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.069 175.510 -0.736 0.000 1.280 22 N CA 0.000 52.767 53.050 -0.472 0.000 0.885 22 N CB 0.000 38.307 38.487 -0.300 0.000 1.341 23 F N 1.779 121.743 119.950 0.024 0.000 2.577 23 F HA 0.710 5.246 4.527 0.015 0.000 0.318 23 F C 0.068 175.888 175.800 0.033 0.000 1.065 23 F CA -0.737 57.280 58.000 0.028 0.000 0.929 23 F CB 1.747 40.755 39.000 0.013 0.000 1.237 23 F HN 0.105 nan 8.300 nan 0.000 0.468 24 I N 3.348 124.059 120.570 0.234 0.000 2.571 24 I HA 0.282 4.461 4.170 0.015 0.000 0.289 24 I C -0.816 175.366 176.117 0.108 0.000 1.115 24 I CA -0.787 60.598 61.300 0.141 0.000 1.045 24 I CB 1.918 39.989 38.000 0.119 0.000 1.238 24 I HN 0.310 nan 8.210 nan 0.000 0.424 25 I N 6.641 127.247 120.570 0.061 0.000 2.742 25 I HA 0.034 4.213 4.170 0.015 0.000 0.287 25 I C -1.986 174.123 176.117 -0.013 0.000 1.186 25 I CA -1.055 60.247 61.300 0.003 0.000 1.417 25 I CB -0.306 37.688 38.000 -0.010 0.000 1.377 25 I HN 0.168 nan 8.210 nan 0.000 0.556 26 P HA 0.062 nan 4.420 nan 0.000 0.266 26 P C -0.709 176.542 177.300 -0.082 0.000 1.195 26 P CA 0.076 63.107 63.100 -0.115 0.000 0.768 26 P CB 0.455 31.881 31.700 -0.457 0.000 0.838 27 K N 1.082 121.499 120.400 0.029 0.000 2.395 27 K HA 0.524 4.853 4.320 0.015 0.000 0.247 27 K C -0.710 175.950 176.600 0.100 0.000 0.973 27 K CA -1.285 55.031 56.287 0.049 0.000 0.828 27 K CB 1.948 34.501 32.500 0.088 0.000 1.272 27 K HN 0.070 nan 8.250 nan 0.000 0.439 28 K N 0.904 121.331 120.400 0.046 0.000 2.298 28 K HA 0.028 4.357 4.320 0.015 0.000 0.280 28 K C -0.146 176.403 176.600 -0.084 0.000 1.032 28 K CA -0.008 56.259 56.287 -0.033 0.000 0.958 28 K CB 0.680 33.100 32.500 -0.134 0.000 0.978 28 K HN 0.662 nan 8.250 nan 0.000 0.472 29 E N 3.193 123.351 120.200 -0.070 0.000 2.508 29 E HA 0.107 4.465 4.350 0.015 0.000 0.217 29 E C -0.243 176.234 176.600 -0.205 0.000 0.896 29 E CA 0.153 56.481 56.400 -0.120 0.000 1.118 29 E CB 0.660 30.233 29.700 -0.212 0.000 1.133 29 E HN 0.523 nan 8.360 nan 0.000 0.526 30 I N 2.561 122.998 120.570 -0.221 0.000 2.412 30 I HA 0.149 4.328 4.170 0.015 0.000 0.279 30 I C 1.068 177.120 176.117 -0.108 0.000 1.063 30 I CA -0.223 61.032 61.300 -0.076 0.000 1.193 30 I CB 0.578 38.585 38.000 0.012 0.000 1.370 30 I HN -0.017 nan 8.210 nan 0.000 0.479 31 H N 2.750 121.918 119.070 0.164 0.000 2.486 31 H HA 0.157 4.722 4.556 0.015 0.000 0.287 31 H C 0.731 176.244 175.328 0.309 0.000 1.010 31 H CA 0.633 56.787 56.048 0.178 0.000 1.324 31 H CB 0.633 30.459 29.762 0.107 0.000 1.446 31 H HN 0.499 nan 8.280 nan 0.000 0.537 32 T N -2.647 112.139 114.554 0.387 0.000 2.896 32 T HA 0.303 4.662 4.350 0.015 0.000 0.297 32 T C 1.384 176.061 174.700 -0.038 0.000 1.108 32 T CA -0.607 61.580 62.100 0.144 0.000 1.004 32 T CB 2.136 71.025 68.868 0.034 0.000 1.159 32 T HN -0.190 nan 8.240 nan 0.000 0.499 33 V N 1.878 121.427 119.914 -0.609 0.000 2.250 33 V HA -0.154 3.974 4.120 0.015 0.000 0.253 33 V C -0.488 175.541 176.094 -0.108 0.000 1.065 33 V CA 2.400 64.418 62.300 -0.471 0.000 1.039 33 V CB -1.761 29.776 31.823 -0.477 0.000 0.647 33 V HN 0.778 nan 8.190 nan 0.000 0.446 34 P HA -0.161 nan 4.420 nan 0.000 0.215 34 P C 1.263 178.577 177.300 0.024 0.000 1.163 34 P CA 1.765 64.853 63.100 -0.021 0.000 0.894 34 P CB -0.180 31.509 31.700 -0.018 0.000 0.791 35 D N -1.401 119.033 120.400 0.057 0.000 2.254 35 D HA -0.201 4.448 4.640 0.015 0.000 0.201 35 D C 1.802 178.150 176.300 0.080 0.000 0.998 35 D CA 1.035 55.083 54.000 0.081 0.000 0.885 35 D CB -0.536 40.342 40.800 0.131 0.000 0.915 35 D HN 0.119 nan 8.370 nan 0.000 0.460 36 M N 0.121 119.787 119.600 0.111 0.000 2.192 36 M HA -0.136 4.352 4.480 0.015 0.000 0.259 36 M C 2.310 178.676 176.300 0.110 0.000 1.071 36 M CA 1.325 56.704 55.300 0.131 0.000 1.082 36 M CB -1.445 31.241 32.600 0.143 0.000 1.373 36 M HN 0.066 nan 8.290 nan 0.000 0.408 37 G N 1.001 109.836 108.800 0.058 0.000 2.516 37 G HA2 -0.240 3.729 3.960 0.015 0.000 0.221 37 G HA3 -0.240 3.729 3.960 0.015 0.000 0.221 37 G C 1.519 176.427 174.900 0.013 0.000 1.107 37 G CA 1.159 46.275 45.100 0.026 0.000 0.747 37 G HN 0.693 nan 8.290 nan 0.000 0.567 38 K N -0.780 119.631 120.400 0.020 0.000 2.361 38 K HA 0.045 4.373 4.320 0.015 0.000 0.196 38 K C 2.035 178.638 176.600 0.006 0.000 1.039 38 K CA -0.067 56.206 56.287 -0.023 0.000 1.001 38 K CB -0.318 32.136 32.500 -0.076 0.000 0.795 38 K HN 0.505 nan 8.250 nan 0.000 0.495 39 W N 2.782 123.985 121.300 -0.162 0.000 2.348 39 W HA -0.193 4.475 4.660 0.014 0.000 0.324 39 W C 1.005 177.402 176.519 -0.203 0.000 1.209 39 W CA 1.376 58.631 57.345 -0.150 0.000 1.275 39 W CB -0.059 29.327 29.460 -0.122 0.000 1.175 39 W HN -0.045 nan 8.180 nan 0.000 0.461 40 K N 0.205 120.240 120.400 -0.609 0.000 2.360 40 K HA -0.188 4.141 4.320 0.015 0.000 0.201 40 K C 1.856 178.165 176.600 -0.485 0.000 1.046 40 K CA 1.779 57.453 56.287 -1.022 0.000 0.945 40 K CB -0.271 31.770 32.500 -0.766 0.000 0.750 40 K HN 0.363 nan 8.250 nan 0.000 0.464 41 R N 0.145 120.500 120.500 -0.243 0.000 2.334 41 R HA 0.130 4.479 4.340 0.015 0.000 0.216 41 R C 0.187 176.449 176.300 -0.063 0.000 0.905 41 R CA -0.028 56.005 56.100 -0.111 0.000 1.064 41 R CB 0.146 30.405 30.300 -0.068 0.000 1.046 41 R HN -0.019 nan 8.270 nan 0.000 0.508 42 S N 0.084 115.732 115.700 -0.086 0.000 2.603 42 S HA -0.001 4.478 4.470 0.015 0.000 0.268 42 S C 0.886 175.464 174.600 -0.037 0.000 1.317 42 S CA -0.667 57.505 58.200 -0.045 0.000 1.012 42 S CB 1.825 65.030 63.200 0.009 0.000 0.926 42 S HN 0.219 nan 8.310 nan 0.000 0.539 43 Q N 1.820 121.558 119.800 -0.104 0.000 2.119 43 Q HA 0.022 4.370 4.340 0.015 0.000 0.201 43 Q C 2.128 178.106 176.000 -0.036 0.000 0.972 43 Q CA 2.085 57.826 55.803 -0.103 0.000 0.847 43 Q CB -1.113 27.440 28.738 -0.307 0.000 0.903 43 Q HN 0.937 nan 8.270 nan 0.000 0.433 44 A N -0.253 122.594 122.820 0.044 0.000 1.873 44 A HA -0.241 4.088 4.320 0.015 0.000 0.218 44 A C 2.062 179.677 177.584 0.051 0.000 1.193 44 A CA 1.741 53.882 52.037 0.174 0.000 0.629 44 A CB -1.330 17.968 19.000 0.498 0.000 0.826 44 A HN 0.640 nan 8.150 nan 0.000 0.447 45 Y N 0.662 120.791 120.300 -0.285 0.000 2.128 45 Y HA -0.121 4.438 4.550 0.016 0.000 0.284 45 Y C 2.650 178.390 175.900 -0.267 0.000 1.154 45 Y CA 1.353 59.046 58.100 -0.679 0.000 1.149 45 Y CB -0.676 37.059 38.460 -1.208 0.000 0.976 45 Y HN 0.315 nan 8.280 nan 0.000 0.505 46 A N 0.213 122.860 122.820 -0.289 0.000 1.877 46 A HA -0.197 4.132 4.320 0.015 0.000 0.216 46 A C 1.997 179.468 177.584 -0.188 0.000 1.186 46 A CA 2.045 53.928 52.037 -0.256 0.000 0.620 46 A CB -0.887 18.067 19.000 -0.077 0.000 0.822 46 A HN 0.559 nan 8.150 nan 0.000 0.443 47 D N -1.742 118.609 120.400 -0.083 0.000 2.097 47 D HA -0.144 4.505 4.640 0.015 0.000 0.197 47 D C 1.739 178.053 176.300 0.024 0.000 0.984 47 D CA 1.611 55.600 54.000 -0.017 0.000 0.826 47 D CB -0.503 40.304 40.800 0.012 0.000 0.973 47 D HN 0.595 nan 8.370 nan 0.000 0.460 48 Y N 1.142 121.393 120.300 -0.081 0.000 2.114 48 Y HA -0.204 4.356 4.550 0.016 0.000 0.284 48 Y C 2.265 178.180 175.900 0.025 0.000 1.143 48 Y CA 1.174 59.293 58.100 0.031 0.000 1.135 48 Y CB -0.410 38.103 38.460 0.088 0.000 0.980 48 Y HN -0.139 nan 8.280 nan 0.000 0.499 49 I N 0.648 121.098 120.570 -0.200 0.000 2.394 49 I HA -0.104 4.075 4.170 0.015 0.000 0.251 49 I C 2.414 178.429 176.117 -0.169 0.000 1.136 49 I CA 1.690 62.835 61.300 -0.258 0.000 1.425 49 I CB -0.953 36.751 38.000 -0.494 0.000 1.079 49 I HN 0.349 nan 8.210 nan 0.000 0.425 50 G N -0.388 108.329 108.800 -0.139 0.000 2.408 50 G HA2 -0.312 3.657 3.960 0.015 0.000 0.217 50 G HA3 -0.312 3.657 3.960 0.015 0.000 0.217 50 G C 1.645 176.549 174.900 0.007 0.000 1.150 50 G CA 0.750 45.816 45.100 -0.057 0.000 0.776 50 G HN 0.419 nan 8.290 nan 0.000 0.542 51 F N 1.634 121.494 119.950 -0.150 0.000 2.075 51 F HA -0.039 4.496 4.527 0.014 0.000 0.297 51 F C 2.473 178.219 175.800 -0.089 0.000 1.113 51 F CA 0.798 58.717 58.000 -0.134 0.000 1.218 51 F CB -0.184 38.718 39.000 -0.163 0.000 0.984 51 F HN -0.006 nan 8.300 nan 0.000 0.472 52 I N 0.675 121.150 120.570 -0.158 0.000 2.151 52 I HA -0.313 3.866 4.170 0.015 0.000 0.243 52 I C 2.519 178.662 176.117 0.044 0.000 1.080 52 I CA 1.530 62.785 61.300 -0.075 0.000 1.339 52 I CB -1.647 36.241 38.000 -0.186 0.000 1.039 52 I HN 0.265 nan 8.210 nan 0.000 0.409 53 L N -0.206 121.007 121.223 -0.017 0.000 2.109 53 L HA -0.143 4.205 4.340 0.015 0.000 0.207 53 L C 2.498 179.358 176.870 -0.017 0.000 1.086 53 L CA 1.252 56.102 54.840 0.017 0.000 0.760 53 L CB -1.020 41.043 42.059 0.006 0.000 0.910 53 L HN 0.207 nan 8.230 nan 0.000 0.437 54 T N 0.413 114.922 114.554 -0.076 0.000 2.821 54 T HA -0.094 4.265 4.350 0.015 0.000 0.267 54 T C 2.017 176.612 174.700 -0.174 0.000 1.046 54 T CA 1.055 63.095 62.100 -0.100 0.000 1.139 54 T CB -0.118 68.698 68.868 -0.087 0.000 0.871 54 T HN 0.182 nan 8.240 nan 0.000 0.454 55 L N 0.977 122.018 121.223 -0.302 0.000 2.056 55 L HA -0.067 4.282 4.340 0.015 0.000 0.207 55 L C 2.618 179.306 176.870 -0.304 0.000 1.078 55 L CA 1.195 55.752 54.840 -0.471 0.000 0.749 55 L CB -0.580 40.938 42.059 -0.902 0.000 0.901 55 L HN 0.275 nan 8.230 nan 0.000 0.433 56 N N 0.294 118.990 118.700 -0.007 0.000 2.069 56 N HA -0.278 4.471 4.740 0.015 0.000 0.191 56 N C 1.792 177.344 175.510 0.069 0.000 1.031 56 N CA 1.588 54.748 53.050 0.184 0.000 0.852 56 N CB 0.036 38.687 38.487 0.273 0.000 1.018 56 N HN 0.143 nan 8.380 nan 0.000 0.423 57 E N -0.596 119.618 120.200 0.023 0.000 2.077 57 E HA -0.026 4.333 4.350 0.015 0.000 0.193 57 E C 1.895 178.485 176.600 -0.017 0.000 0.989 57 E CA 1.600 58.007 56.400 0.011 0.000 0.800 57 E CB -0.936 28.762 29.700 -0.002 0.000 0.746 57 E HN 0.468 nan 8.360 nan 0.000 0.452 58 G N -0.025 108.737 108.800 -0.064 0.000 2.422 58 G HA2 -0.186 3.783 3.960 0.015 0.000 0.218 58 G HA3 -0.186 3.783 3.960 0.015 0.000 0.218 58 G C 1.480 176.345 174.900 -0.059 0.000 1.140 58 G CA 1.130 46.180 45.100 -0.084 0.000 0.775 58 G HN 0.367 nan 8.290 nan 0.000 0.545 59 V N -1.753 118.142 119.914 -0.033 0.000 3.623 59 V HA 0.352 4.481 4.120 0.015 0.000 0.271 59 V C 1.011 177.171 176.094 0.109 0.000 1.248 59 V CA -0.176 62.174 62.300 0.084 0.000 1.156 59 V CB -0.708 31.235 31.823 0.201 0.000 0.870 59 V HN 0.173 nan 8.190 nan 0.000 0.453 60 K N 1.969 122.409 120.400 0.067 0.000 2.440 60 K HA 0.226 4.555 4.320 0.015 0.000 0.275 60 K C 1.337 177.962 176.600 0.042 0.000 1.082 60 K CA 1.138 57.465 56.287 0.066 0.000 1.135 60 K CB -0.558 31.971 32.500 0.049 0.000 0.864 60 K HN 0.887 nan 8.250 nan 0.000 0.479 61 G N 3.314 112.135 108.800 0.035 0.000 2.168 61 G HA2 -0.321 3.648 3.960 0.015 0.000 0.257 61 G HA3 -0.321 3.648 3.960 0.015 0.000 0.257 61 G C -0.452 174.448 174.900 0.001 0.000 0.997 61 G CA 0.672 45.773 45.100 0.002 0.000 0.708 61 G HN 0.588 nan 8.290 nan 0.000 0.520 62 K N 0.036 120.441 120.400 0.009 0.000 2.203 62 K HA 0.614 4.943 4.320 0.015 0.000 0.251 62 K C 0.220 176.751 176.600 -0.116 0.000 0.944 62 K CA -0.857 55.437 56.287 0.011 0.000 0.829 62 K CB 1.634 34.174 32.500 0.066 0.000 1.125 62 K HN 0.384 nan 8.250 nan 0.000 0.430 63 K N 1.245 121.591 120.400 -0.090 0.000 2.328 63 K HA 0.393 4.722 4.320 0.015 0.000 0.246 63 K C -0.789 175.728 176.600 -0.139 0.000 0.955 63 K CA -1.101 55.035 56.287 -0.252 0.000 0.817 63 K CB 1.381 33.768 32.500 -0.188 0.000 1.208 63 K HN 0.275 nan 8.250 nan 0.000 0.432 64 L N 1.452 122.563 121.223 -0.187 0.000 2.499 64 L HA 0.195 4.544 4.340 0.015 0.000 0.273 64 L C -0.425 176.359 176.870 -0.144 0.000 1.195 64 L CA 1.395 56.220 54.840 -0.025 0.000 0.882 64 L CB 0.807 42.896 42.059 0.050 0.000 1.133 64 L HN 0.896 nan 8.230 nan 0.000 0.483 65 T N 3.978 118.371 114.554 -0.267 0.000 2.933 65 T HA 0.334 4.693 4.350 0.015 0.000 0.305 65 T C 0.701 175.224 174.700 -0.295 0.000 1.092 65 T CA -0.221 61.654 62.100 -0.376 0.000 1.008 65 T CB 0.521 68.974 68.868 -0.692 0.000 1.102 65 T HN 0.449 nan 8.240 nan 0.000 0.469 66 F N 2.739 122.599 119.950 -0.150 0.000 2.408 66 F HA 0.202 4.739 4.527 0.017 0.000 0.300 66 F C 1.552 177.315 175.800 -0.062 0.000 1.090 66 F CA 0.852 58.808 58.000 -0.073 0.000 1.427 66 F CB -0.598 38.371 39.000 -0.053 0.000 1.070 66 F HN 0.662 nan 8.300 nan 0.000 0.549 67 E N -0.203 119.444 120.200 -0.922 0.000 2.268 67 E HA -0.123 4.235 4.350 0.015 0.000 0.195 67 E C 0.017 176.520 176.600 -0.162 0.000 0.995 67 E CA 0.319 56.340 56.400 -0.633 0.000 0.836 67 E CB -0.305 28.969 29.700 -0.710 0.000 0.763 67 E HN 0.536 nan 8.360 nan 0.000 0.491 68 Y N 1.826 122.038 120.300 -0.147 0.000 2.569 68 Y HA 0.054 4.600 4.550 -0.007 0.000 0.332 68 Y C 0.652 176.536 175.900 -0.026 0.000 1.120 68 Y CA -0.862 57.196 58.100 -0.070 0.000 1.416 68 Y CB 0.351 38.784 38.460 -0.045 0.000 1.210 68 Y HN -0.177 nan 8.280 nan 0.000 0.528 69 R N 2.786 123.370 120.500 0.140 0.000 2.480 69 R HA 0.080 4.429 4.340 0.015 0.000 0.303 69 R C -0.744 175.601 176.300 0.074 0.000 0.985 69 R CA -0.247 55.902 56.100 0.082 0.000 1.051 69 R CB 0.142 30.469 30.300 0.046 0.000 0.935 69 R HN 0.358 nan 8.270 nan 0.000 0.410 70 V N 3.719 123.679 119.914 0.078 0.000 2.461 70 V HA 0.042 4.171 4.120 0.015 0.000 0.275 70 V C 0.838 176.956 176.094 0.041 0.000 1.047 70 V CA -0.375 61.965 62.300 0.066 0.000 0.955 70 V CB 1.289 33.159 31.823 0.079 0.000 0.988 70 V HN 0.927 nan 8.190 nan 0.000 0.471 71 S N 2.892 118.608 115.700 0.026 0.000 2.608 71 S HA 0.173 4.651 4.470 0.015 0.000 0.261 71 S C 1.086 175.696 174.600 0.017 0.000 1.314 71 S CA 0.004 58.212 58.200 0.014 0.000 0.992 71 S CB 1.073 64.273 63.200 -0.001 0.000 0.935 71 S HN 0.760 nan 8.310 nan 0.000 0.564 72 E N 1.350 121.557 120.200 0.011 0.000 2.070 72 E HA -0.163 4.196 4.350 0.015 0.000 0.197 72 E C 1.982 178.589 176.600 0.012 0.000 1.004 72 E CA 2.082 58.489 56.400 0.012 0.000 0.805 72 E CB -0.942 28.763 29.700 0.009 0.000 0.744 72 E HN 0.811 nan 8.360 nan 0.000 0.451 73 A N 0.356 123.177 122.820 0.003 0.000 2.119 73 A HA -0.019 4.310 4.320 0.015 0.000 0.216 73 A C 2.053 179.648 177.584 0.018 0.000 1.152 73 A CA 0.845 52.882 52.037 0.000 0.000 0.708 73 A CB -0.470 18.513 19.000 -0.029 0.000 0.805 73 A HN 0.318 nan 8.150 nan 0.000 0.460 74 I N 0.571 121.155 120.570 0.025 0.000 2.091 74 I HA -0.230 3.949 4.170 0.015 0.000 0.239 74 I C 2.221 178.373 176.117 0.059 0.000 1.061 74 I CA 1.561 62.888 61.300 0.046 0.000 1.317 74 I CB -1.370 36.659 38.000 0.048 0.000 1.031 74 I HN 0.333 nan 8.210 nan 0.000 0.401 75 E N 0.924 121.154 120.200 0.049 0.000 2.204 75 E HA -0.158 4.201 4.350 0.015 0.000 0.194 75 E C 2.118 178.745 176.600 0.046 0.000 0.989 75 E CA 0.799 57.227 56.400 0.048 0.000 0.824 75 E CB -0.207 29.516 29.700 0.038 0.000 0.756 75 E HN 0.542 nan 8.360 nan 0.000 0.477 76 K N 0.280 120.707 120.400 0.045 0.000 2.155 76 K HA 0.021 4.350 4.320 0.015 0.000 0.203 76 K C 2.278 178.920 176.600 0.071 0.000 1.052 76 K CA 0.549 56.864 56.287 0.046 0.000 0.948 76 K CB -0.036 32.486 32.500 0.037 0.000 0.728 76 K HN 0.086 nan 8.250 nan 0.000 0.448 77 L N 0.550 121.829 121.223 0.094 0.000 2.109 77 L HA -0.145 4.203 4.340 0.015 0.000 0.207 77 L C 2.291 179.252 176.870 0.153 0.000 1.086 77 L CA 0.658 55.594 54.840 0.160 0.000 0.760 77 L CB -0.381 41.788 42.059 0.184 0.000 0.910 77 L HN -0.039 nan 8.230 nan 0.000 0.437 78 V N 0.223 120.203 119.914 0.110 0.000 2.295 78 V HA -0.299 3.830 4.120 0.015 0.000 0.246 78 V C 2.778 178.899 176.094 0.046 0.000 1.049 78 V CA 1.870 64.220 62.300 0.084 0.000 1.024 78 V CB -0.844 31.018 31.823 0.065 0.000 0.648 78 V HN 0.482 nan 8.190 nan 0.000 0.447 79 A N -0.355 122.484 122.820 0.033 0.000 1.933 79 A HA -0.217 4.112 4.320 0.015 0.000 0.218 79 A C 2.260 179.829 177.584 -0.024 0.000 1.175 79 A CA 2.154 54.191 52.037 -0.000 0.000 0.628 79 A CB -0.570 18.432 19.000 0.004 0.000 0.814 79 A HN 0.536 nan 8.150 nan 0.000 0.444 80 L N -0.565 120.667 121.223 0.015 0.000 2.017 80 L HA -0.159 4.190 4.340 0.015 0.000 0.208 80 L C 2.367 179.209 176.870 -0.046 0.000 1.073 80 L CA 1.646 56.485 54.840 -0.000 0.000 0.745 80 L CB -0.252 41.867 42.059 0.099 0.000 0.894 80 L HN 0.415 nan 8.230 nan 0.000 0.432 81 L N 0.055 121.296 121.223 0.030 0.000 2.131 81 L HA -0.199 4.150 4.340 0.015 0.000 0.210 81 L C 2.219 179.048 176.870 -0.068 0.000 1.092 81 L CA 0.851 55.701 54.840 0.016 0.000 0.759 81 L CB -0.726 41.377 42.059 0.075 0.000 0.903 81 L HN 0.388 nan 8.230 nan 0.000 0.435 82 N N -0.729 117.925 118.700 -0.077 0.000 2.381 82 N HA -0.113 4.636 4.740 0.015 0.000 0.182 82 N C 1.780 177.168 175.510 -0.202 0.000 1.025 82 N CA 1.368 54.356 53.050 -0.104 0.000 0.888 82 N CB -0.183 38.263 38.487 -0.069 0.000 0.965 82 N HN 0.280 nan 8.380 nan 0.000 0.438 83 T N 1.185 115.549 114.554 -0.316 0.000 2.812 83 T HA -0.003 4.356 4.350 0.015 0.000 0.264 83 T C 1.958 176.021 174.700 -1.062 0.000 1.042 83 T CA 0.434 62.161 62.100 -0.621 0.000 1.140 83 T CB -0.093 68.403 68.868 -0.619 0.000 0.870 83 T HN 0.014 nan 8.240 nan 0.000 0.445 84 L N 1.440 122.217 121.223 -0.744 0.000 2.079 84 L HA -0.076 4.273 4.340 0.015 0.000 0.210 84 L C 2.244 179.183 176.870 0.116 0.000 1.081 84 L CA 1.623 56.280 54.840 -0.304 0.000 0.752 84 L CB -0.764 41.379 42.059 0.139 0.000 0.896 84 L HN 0.258 nan 8.230 nan 0.000 0.433 85 D N -0.635 119.739 120.400 -0.043 0.000 2.097 85 D HA -0.244 4.405 4.640 0.015 0.000 0.195 85 D C 2.418 178.735 176.300 0.029 0.000 0.989 85 D CA 1.193 55.189 54.000 -0.007 0.000 0.827 85 D CB -0.032 40.731 40.800 -0.063 0.000 0.966 85 D HN 0.137 nan 8.370 nan 0.000 0.456 86 R N -0.556 119.902 120.500 -0.069 0.000 2.103 86 R HA -0.175 4.174 4.340 0.015 0.000 0.242 86 R C 2.000 178.423 176.300 0.205 0.000 1.142 86 R CA 1.758 57.858 56.100 0.000 0.000 0.960 86 R CB -0.480 29.767 30.300 -0.088 0.000 0.858 86 R HN 0.339 nan 8.270 nan 0.000 0.439 87 W N 0.705 122.122 121.300 0.196 0.000 2.374 87 W HA -0.100 4.570 4.660 0.017 0.000 0.288 87 W C 1.980 178.736 176.519 0.394 0.000 1.218 87 W CA 0.380 57.876 57.345 0.252 0.000 1.245 87 W CB -0.687 28.882 29.460 0.183 0.000 1.126 87 W HN 0.185 nan 8.180 nan 0.000 0.545 88 I N 0.246 121.166 120.570 0.584 0.000 2.179 88 I HA -0.284 3.895 4.170 0.015 0.000 0.242 88 I C 2.017 178.261 176.117 0.211 0.000 1.088 88 I CA 1.546 63.045 61.300 0.332 0.000 1.357 88 I CB -0.584 37.412 38.000 -0.007 0.000 1.051 88 I HN -0.202 nan 8.210 nan 0.000 0.409 89 D N 0.863 121.353 120.400 0.150 0.000 2.178 89 D HA -0.168 4.481 4.640 0.015 0.000 0.201 89 D C 1.930 178.311 176.300 0.136 0.000 0.980 89 D CA 1.143 55.202 54.000 0.098 0.000 0.842 89 D CB -0.234 40.606 40.800 0.067 0.000 0.948 89 D HN 0.457 nan 8.370 nan 0.000 0.472 90 E N -0.365 119.954 120.200 0.199 0.000 2.427 90 E HA -0.009 4.350 4.350 0.015 0.000 0.196 90 E C 0.059 176.769 176.600 0.183 0.000 1.028 90 E CA 0.565 57.074 56.400 0.183 0.000 0.864 90 E CB 0.255 30.087 29.700 0.220 0.000 0.813 90 E HN 0.072 nan 8.360 nan 0.000 0.514 91 T N 3.012 117.714 114.554 0.246 0.000 3.466 91 T HA 0.173 4.532 4.350 0.015 0.000 0.297 91 T C -2.517 172.365 174.700 0.302 0.000 1.640 91 T CA -1.266 60.994 62.100 0.266 0.000 1.631 91 T CB 0.842 69.921 68.868 0.352 0.000 0.928 91 T HN 0.020 nan 8.240 nan 0.000 0.688 92 P HA 0.167 nan 4.420 nan 0.000 0.266 92 P C -2.661 174.769 177.300 0.216 0.000 1.193 92 P CA -1.010 62.183 63.100 0.155 0.000 0.770 92 P CB -0.198 31.556 31.700 0.090 0.000 0.836 93 P HA 0.035 nan 4.420 nan 0.000 0.268 93 P C -0.193 177.196 177.300 0.148 0.000 1.208 93 P CA 0.021 63.256 63.100 0.224 0.000 0.777 93 P CB 0.247 32.010 31.700 0.106 0.000 0.875 94 V N 1.345 121.349 119.914 0.150 0.000 2.863 94 V HA 0.100 4.229 4.120 0.015 0.000 0.307 94 V C 0.513 176.655 176.094 0.081 0.000 1.061 94 V CA -0.199 62.162 62.300 0.102 0.000 1.024 94 V CB 0.910 32.791 31.823 0.098 0.000 1.049 94 V HN 0.463 nan 8.190 nan 0.000 0.471 95 D N 2.761 123.197 120.400 0.060 0.000 2.357 95 D HA 0.258 4.907 4.640 0.015 0.000 0.265 95 D C -0.082 176.250 176.300 0.053 0.000 1.334 95 D CA 0.713 54.739 54.000 0.044 0.000 0.984 95 D CB -0.031 40.789 40.800 0.034 0.000 1.077 95 D HN 0.522 nan 8.370 nan 0.000 0.514 96 Q N 2.305 122.134 119.800 0.048 0.000 2.456 96 Q HA 0.493 4.842 4.340 0.015 0.000 0.283 96 Q C -2.013 173.969 176.000 -0.031 0.000 1.084 96 Q CA -1.485 54.356 55.803 0.062 0.000 0.801 96 Q CB 2.449 31.265 28.738 0.130 0.000 1.434 96 Q HN 0.308 nan 8.270 nan 0.000 0.419 97 P HA 0.132 nan 4.420 nan 0.000 0.346 97 P C -0.767 176.201 177.300 -0.553 0.000 1.303 97 P CA -0.463 62.434 63.100 -0.338 0.000 0.801 97 P CB -0.068 31.391 31.700 -0.402 0.000 1.827 98 S N -0.039 115.230 115.700 -0.718 0.000 3.366 98 S HA -0.211 4.268 4.470 0.015 0.000 0.256 98 S C 0.608 174.941 174.600 -0.445 0.000 0.525 98 S CA 0.755 58.575 58.200 -0.634 0.000 1.853 98 S CB -1.616 61.172 63.200 -0.686 0.000 1.078 98 S HN 0.505 nan 8.310 nan 0.000 0.492 99 R N -1.103 119.269 120.500 -0.213 0.000 4.024 99 R HA -0.223 4.126 4.340 0.015 0.000 0.372 99 R C -0.142 176.227 176.300 0.115 0.000 1.192 99 R CA 1.642 57.708 56.100 -0.057 0.000 1.183 99 R CB -2.401 27.865 30.300 -0.056 0.000 1.672 99 R HN 0.734 nan 8.270 nan 0.000 0.571 100 F N 2.140 122.072 119.950 -0.029 0.000 2.519 100 F HA 0.004 4.540 4.527 0.015 0.000 0.381 100 F C 1.929 177.726 175.800 -0.006 0.000 1.076 100 F CA -0.084 57.905 58.000 -0.018 0.000 1.095 100 F CB 0.270 39.264 39.000 -0.009 0.000 1.046 100 F HN 0.135 nan 8.300 nan 0.000 0.559 101 G N 4.773 113.666 108.800 0.155 0.000 2.109 101 G HA2 -0.221 3.748 3.960 0.015 0.000 0.249 101 G HA3 -0.221 3.748 3.960 0.015 0.000 0.249 101 G C 0.099 175.068 174.900 0.115 0.000 1.126 101 G CA -0.499 44.647 45.100 0.076 0.000 0.923 101 G HN 0.722 nan 8.290 nan 0.000 0.439 102 N N 2.097 120.895 118.700 0.164 0.000 2.497 102 N HA 0.015 4.764 4.740 0.015 0.000 0.268 102 N C 1.493 177.080 175.510 0.128 0.000 1.171 102 N CA -0.173 52.988 53.050 0.185 0.000 0.948 102 N CB 0.651 39.319 38.487 0.303 0.000 1.069 102 N HN 0.516 nan 8.380 nan 0.000 0.460 103 K N 2.470 122.927 120.400 0.096 0.000 2.211 103 K HA -0.150 4.179 4.320 0.015 0.000 0.204 103 K C 1.681 178.293 176.600 0.019 0.000 1.047 103 K CA 1.275 57.598 56.287 0.060 0.000 0.935 103 K CB -0.050 32.480 32.500 0.049 0.000 0.728 103 K HN 0.609 nan 8.250 nan 0.000 0.452 104 A N 0.842 123.667 122.820 0.009 0.000 2.076 104 A HA -0.223 4.106 4.320 0.015 0.000 0.220 104 A C 1.930 179.255 177.584 -0.431 0.000 1.160 104 A CA 1.183 53.169 52.037 -0.085 0.000 0.653 104 A CB -0.700 18.369 19.000 0.116 0.000 0.801 104 A HN 0.464 nan 8.150 nan 0.000 0.455 105 Y N 0.569 120.449 120.300 -0.700 0.000 2.207 105 Y HA -0.238 4.321 4.550 0.014 0.000 0.287 105 Y C 2.436 178.262 175.900 -0.123 0.000 1.156 105 Y CA 2.098 59.778 58.100 -0.700 0.000 1.182 105 Y CB -0.208 38.064 38.460 -0.314 0.000 0.979 105 Y HN 0.271 nan 8.280 nan 0.000 0.521 106 R N -0.946 119.551 120.500 -0.004 0.000 2.120 106 R HA -0.129 4.219 4.340 0.015 0.000 0.234 106 R C 2.100 178.371 176.300 -0.049 0.000 1.123 106 R CA 1.675 57.785 56.100 0.016 0.000 0.975 106 R CB -0.555 29.777 30.300 0.053 0.000 0.866 106 R HN 0.322 nan 8.270 nan 0.000 0.446 107 T N -0.074 114.431 114.554 -0.081 0.000 2.812 107 T HA -0.168 4.191 4.350 0.015 0.000 0.264 107 T C 1.173 175.794 174.700 -0.132 0.000 1.042 107 T CA 1.141 63.189 62.100 -0.087 0.000 1.140 107 T CB -0.237 68.603 68.868 -0.047 0.000 0.870 107 T HN 0.480 nan 8.240 nan 0.000 0.445 108 W N 0.785 121.914 121.300 -0.285 0.000 2.358 108 W HA -0.172 4.496 4.660 0.014 0.000 0.303 108 W C 2.020 178.375 176.519 -0.273 0.000 1.208 108 W CA 0.795 58.002 57.345 -0.230 0.000 1.274 108 W CB -0.587 28.756 29.460 -0.195 0.000 1.138 108 W HN 0.285 nan 8.180 nan 0.000 0.515 109 Y N 1.166 121.196 120.300 -0.450 0.000 2.181 109 Y HA -0.188 4.371 4.550 0.015 0.000 0.288 109 Y C 2.425 178.025 175.900 -0.499 0.000 1.146 109 Y CA 2.718 60.484 58.100 -0.556 0.000 1.164 109 Y CB -1.007 37.251 38.460 -0.337 0.000 0.982 109 Y HN 0.011 nan 8.280 nan 0.000 0.515 110 A N 0.032 122.673 122.820 -0.298 0.000 1.940 110 A HA -0.261 4.068 4.320 0.015 0.000 0.219 110 A C 2.151 179.422 177.584 -0.522 0.000 1.176 110 A CA 2.095 53.946 52.037 -0.310 0.000 0.631 110 A CB -0.671 18.213 19.000 -0.194 0.000 0.814 110 A HN 0.403 nan 8.150 nan 0.000 0.446 111 K N -0.428 119.539 120.400 -0.723 0.000 2.057 111 K HA -0.069 4.260 4.320 0.015 0.000 0.206 111 K C 1.739 177.654 176.600 -1.142 0.000 1.050 111 K CA 1.435 57.103 56.287 -1.031 0.000 0.935 111 K CB -0.555 31.068 32.500 -1.462 0.000 0.715 111 K HN 0.352 nan 8.250 nan 0.000 0.439 112 L N 0.951 121.519 121.223 -1.091 0.000 2.093 112 L HA -0.084 4.265 4.340 0.015 0.000 0.208 112 L C 1.691 178.234 176.870 -0.545 0.000 1.085 112 L CA 2.094 56.532 54.840 -0.671 0.000 0.755 112 L CB -0.894 40.711 42.059 -0.757 0.000 0.904 112 L HN 0.282 nan 8.230 nan 0.000 0.435 113 D N -0.423 119.567 120.400 -0.683 0.000 2.123 113 D HA -0.266 4.383 4.640 0.015 0.000 0.196 113 D C 2.117 178.236 176.300 -0.303 0.000 0.992 113 D CA 1.679 55.393 54.000 -0.476 0.000 0.833 113 D CB -0.028 40.516 40.800 -0.427 0.000 0.954 113 D HN 0.733 nan 8.370 nan 0.000 0.455 114 E N -0.442 119.562 120.200 -0.326 0.000 2.107 114 E HA -0.126 4.233 4.350 0.015 0.000 0.191 114 E C 1.458 177.947 176.600 -0.186 0.000 0.982 114 E CA 0.799 57.058 56.400 -0.236 0.000 0.809 114 E CB -0.194 29.354 29.700 -0.254 0.000 0.756 114 E HN 0.164 nan 8.360 nan 0.000 0.459 115 E N 0.401 120.473 120.200 -0.213 0.000 2.472 115 E HA 0.171 4.530 4.350 0.015 0.000 0.196 115 E C 1.774 178.391 176.600 0.029 0.000 1.033 115 E CA 0.577 56.943 56.400 -0.057 0.000 0.886 115 E CB 0.604 30.326 29.700 0.035 0.000 0.944 115 E HN 0.380 nan 8.360 nan 0.000 0.492 116 A N 1.564 124.366 122.820 -0.031 0.000 1.892 116 A HA -0.255 4.074 4.320 0.015 0.000 0.218 116 A C 2.039 179.629 177.584 0.009 0.000 1.188 116 A CA 1.653 53.684 52.037 -0.009 0.000 0.631 116 A CB -0.382 18.573 19.000 -0.074 0.000 0.822 116 A HN 0.207 nan 8.150 nan 0.000 0.447 117 E N -0.312 119.881 120.200 -0.011 0.000 2.077 117 E HA -0.170 4.189 4.350 0.015 0.000 0.193 117 E C 1.731 178.339 176.600 0.015 0.000 0.989 117 E CA 1.070 57.469 56.400 -0.001 0.000 0.800 117 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 117 E HN 0.588 nan 8.360 nan 0.000 0.452 118 N N 0.753 119.464 118.700 0.019 0.000 2.223 118 N HA -0.118 4.631 4.740 0.015 0.000 0.185 118 N C 1.961 177.499 175.510 0.047 0.000 1.016 118 N CA 0.792 53.860 53.050 0.030 0.000 0.863 118 N CB -0.125 38.382 38.487 0.033 0.000 0.983 118 N HN 0.187 nan 8.380 nan 0.000 0.429 119 L N 0.307 121.570 121.223 0.066 0.000 2.044 119 L HA -0.056 4.293 4.340 0.015 0.000 0.205 119 L C 2.229 179.148 176.870 0.081 0.000 1.075 119 L CA 0.671 55.553 54.840 0.071 0.000 0.747 119 L CB -0.493 41.611 42.059 0.075 0.000 0.903 119 L HN -0.071 nan 8.230 nan 0.000 0.435 120 V N 0.404 120.376 119.914 0.096 0.000 2.469 120 V HA -0.290 3.839 4.120 0.015 0.000 0.251 120 V C 2.736 178.862 176.094 0.053 0.000 1.064 120 V CA 1.689 64.063 62.300 0.123 0.000 1.066 120 V CB -0.945 30.966 31.823 0.148 0.000 0.667 120 V HN 0.487 nan 8.190 nan 0.000 0.461 121 A N 0.731 123.568 122.820 0.029 0.000 2.076 121 A HA -0.215 4.114 4.320 0.015 0.000 0.220 121 A C 2.387 179.977 177.584 0.011 0.000 1.160 121 A CA 2.157 54.197 52.037 0.006 0.000 0.653 121 A CB -0.833 18.170 19.000 0.004 0.000 0.801 121 A HN 0.668 nan 8.150 nan 0.000 0.455 122 T N -4.200 110.369 114.554 0.025 0.000 3.118 122 T HA 0.097 4.456 4.350 0.015 0.000 0.260 122 T C 1.242 175.954 174.700 0.019 0.000 1.139 122 T CA 1.230 63.344 62.100 0.024 0.000 1.085 122 T CB 0.143 69.029 68.868 0.030 0.000 0.934 122 T HN 0.074 nan 8.240 nan 0.000 0.518 123 V N 0.317 120.239 119.914 0.014 0.000 3.570 123 V HA 0.306 4.435 4.120 0.015 0.000 0.257 123 V C 0.668 176.743 176.094 -0.031 0.000 1.272 123 V CA -0.032 62.266 62.300 -0.002 0.000 1.079 123 V CB 0.937 32.761 31.823 0.002 0.000 0.829 123 V HN 0.349 nan 8.190 nan 0.000 0.454 124 V N 4.084 123.973 119.914 -0.043 0.000 2.407 124 V HA 0.336 4.465 4.120 0.015 0.000 0.278 124 V C -1.977 174.084 176.094 -0.055 0.000 1.037 124 V CA -1.705 60.547 62.300 -0.081 0.000 0.900 124 V CB 1.281 33.028 31.823 -0.126 0.000 0.983 124 V HN 0.315 nan 8.190 nan 0.000 0.459 125 P HA 0.095 nan 4.420 nan 0.000 0.269 125 P C 0.831 178.136 177.300 0.008 0.000 1.209 125 P CA -0.012 63.111 63.100 0.039 0.000 0.776 125 P CB 0.831 32.634 31.700 0.171 0.000 0.876 126 T N 0.784 115.379 114.554 0.068 0.000 2.778 126 T HA -0.183 4.175 4.350 0.015 0.000 0.269 126 T C 1.582 176.327 174.700 0.075 0.000 1.050 126 T CA 1.783 63.915 62.100 0.053 0.000 1.137 126 T CB -0.825 68.080 68.868 0.062 0.000 0.860 126 T HN 0.652 nan 8.240 nan 0.000 0.468 127 H N 0.510 119.590 119.070 0.017 0.000 2.546 127 H HA 0.131 4.696 4.556 0.014 0.000 0.277 127 H C 1.409 176.772 175.328 0.058 0.000 1.004 127 H CA 0.631 56.700 56.048 0.036 0.000 1.231 127 H CB -0.460 29.324 29.762 0.036 0.000 1.382 127 H HN 0.357 nan 8.280 nan 0.000 0.580 128 L N 0.704 121.658 121.223 -0.448 0.000 2.910 128 L HA 0.374 4.723 4.340 0.015 0.000 0.252 128 L C 2.279 178.998 176.870 -0.252 0.000 1.195 128 L CA 0.207 54.834 54.840 -0.356 0.000 1.003 128 L CB 0.147 41.916 42.059 -0.485 0.000 1.328 128 L HN 0.203 nan 8.230 nan 0.000 0.540 129 A N 0.930 123.672 122.820 -0.130 0.000 1.997 129 A HA -0.271 4.058 4.320 0.015 0.000 0.221 129 A C 2.476 179.997 177.584 -0.106 0.000 1.172 129 A CA 2.016 53.996 52.037 -0.095 0.000 0.645 129 A CB -0.260 18.722 19.000 -0.030 0.000 0.813 129 A HN 0.458 nan 8.150 nan 0.000 0.454 130 A N -0.723 122.066 122.820 -0.052 0.000 2.070 130 A HA 0.241 4.569 4.320 0.015 0.000 0.220 130 A C 2.248 179.740 177.584 -0.152 0.000 1.159 130 A CA 1.697 53.749 52.037 0.026 0.000 0.656 130 A CB -0.631 18.523 19.000 0.257 0.000 0.800 130 A HN 1.094 nan 8.150 nan 0.000 0.453 131 A N -0.829 121.594 122.820 -0.662 0.000 2.123 131 A HA 0.257 4.586 4.320 0.015 0.000 0.214 131 A C 1.994 179.350 177.584 -0.380 0.000 1.152 131 A CA 0.950 52.413 52.037 -0.957 0.000 0.728 131 A CB -0.470 17.498 19.000 -1.720 0.000 0.814 131 A HN 0.265 nan 8.150 nan 0.000 0.464 132 V N 0.914 120.680 119.914 -0.247 0.000 2.282 132 V HA -0.193 3.936 4.120 0.015 0.000 0.249 132 V C -0.143 175.913 176.094 -0.064 0.000 1.057 132 V CA 2.724 64.952 62.300 -0.120 0.000 1.032 132 V CB -1.332 30.444 31.823 -0.079 0.000 0.645 132 V HN 0.386 nan 8.190 nan 0.000 0.447 133 P HA -0.160 nan 4.420 nan 0.000 0.217 133 P C 1.657 178.935 177.300 -0.037 0.000 1.150 133 P CA 1.536 64.615 63.100 -0.035 0.000 0.832 133 P CB 0.085 31.772 31.700 -0.022 0.000 0.787 134 E N -0.253 119.931 120.200 -0.027 0.000 2.028 134 E HA -0.141 4.218 4.350 0.015 0.000 0.191 134 E C 1.792 178.406 176.600 0.023 0.000 0.988 134 E CA 1.257 57.656 56.400 -0.002 0.000 0.799 134 E CB -0.550 29.197 29.700 0.079 0.000 0.755 134 E HN -0.099 nan 8.360 nan 0.000 0.447 135 V N 1.352 121.303 119.914 0.062 0.000 2.343 135 V HA -0.257 3.872 4.120 0.015 0.000 0.247 135 V C 2.483 178.737 176.094 0.266 0.000 1.051 135 V CA 1.788 64.207 62.300 0.199 0.000 1.036 135 V CB -0.797 31.068 31.823 0.070 0.000 0.654 135 V HN 0.493 nan 8.190 nan 0.000 0.451 136 A N -0.387 122.503 122.820 0.117 0.000 2.019 136 A HA -0.149 4.180 4.320 0.015 0.000 0.219 136 A C 2.380 179.946 177.584 -0.031 0.000 1.164 136 A CA 1.856 53.925 52.037 0.054 0.000 0.644 136 A CB -0.576 18.428 19.000 0.007 0.000 0.805 136 A HN 0.354 nan 8.150 nan 0.000 0.449 137 V N -1.377 118.471 119.914 -0.111 0.000 2.343 137 V HA -0.287 3.842 4.120 0.015 0.000 0.247 137 V C 2.333 178.282 176.094 -0.242 0.000 1.051 137 V CA 2.007 64.169 62.300 -0.230 0.000 1.036 137 V CB -1.042 30.548 31.823 -0.388 0.000 0.654 137 V HN 0.678 nan 8.190 nan 0.000 0.451 138 Y N -0.648 119.623 120.300 -0.049 0.000 2.224 138 Y HA -0.199 4.360 4.550 0.015 0.000 0.289 138 Y C 2.150 178.025 175.900 -0.040 0.000 1.146 138 Y CA 1.484 59.548 58.100 -0.061 0.000 1.182 138 Y CB -0.666 37.786 38.460 -0.013 0.000 0.983 138 Y HN 0.206 nan 8.280 nan 0.000 0.524 139 L N 0.742 121.948 121.223 -0.029 0.000 2.017 139 L HA -0.178 4.171 4.340 0.015 0.000 0.208 139 L C 1.986 178.865 176.870 0.014 0.000 1.073 139 L CA 1.880 56.573 54.840 -0.245 0.000 0.745 139 L CB -0.663 41.072 42.059 -0.539 0.000 0.894 139 L HN 0.031 nan 8.230 nan 0.000 0.432 140 K N -0.302 120.094 120.400 -0.007 0.000 2.209 140 K HA -0.127 4.202 4.320 0.015 0.000 0.204 140 K C 1.192 177.933 176.600 0.234 0.000 1.048 140 K CA 1.523 57.825 56.287 0.025 0.000 0.940 140 K CB -0.116 32.347 32.500 -0.061 0.000 0.729 140 K HN 0.543 nan 8.250 nan 0.000 0.451 141 E N 0.318 120.656 120.200 0.230 0.000 2.437 141 E HA 0.006 4.365 4.350 0.015 0.000 0.195 141 E C 0.674 177.609 176.600 0.558 0.000 1.029 141 E CA 0.031 56.664 56.400 0.389 0.000 0.948 141 E CB 0.574 30.357 29.700 0.139 0.000 1.082 141 E HN 0.191 nan 8.360 nan 0.000 0.456 142 S N -0.518 115.484 115.700 0.503 0.000 2.539 142 S HA 0.023 4.501 4.470 0.015 0.000 0.221 142 S C 1.367 176.386 174.600 0.698 0.000 0.987 142 S CA -0.231 58.325 58.200 0.593 0.000 0.929 142 S CB 0.257 63.795 63.200 0.562 0.000 0.832 142 S HN 0.151 nan 8.310 nan 0.000 0.492 143 V N -1.959 118.325 119.914 0.617 0.000 3.214 143 V HA 0.760 4.889 4.120 0.015 0.000 0.330 143 V C 0.678 177.046 176.094 0.457 0.000 1.403 143 V CA -0.002 62.663 62.300 0.608 0.000 1.143 143 V CB -0.633 31.654 31.823 0.773 0.000 1.098 143 V HN 0.828 nan 8.190 nan 0.000 0.463 144 G N 0.903 109.632 108.800 -0.118 0.000 2.459 144 G HA2 -0.131 3.838 3.960 0.015 0.000 0.685 144 G HA3 -0.131 3.838 3.960 0.015 0.000 0.685 144 G C -0.874 173.866 174.900 -0.265 0.000 1.303 144 G CA -0.339 44.420 45.100 -0.569 0.000 0.907 144 G HN 0.708 nan 8.290 nan 0.000 0.632 145 N N -0.314 118.263 118.700 -0.205 0.000 2.401 145 N HA 0.422 5.171 4.740 0.015 0.000 0.255 145 N C 1.780 177.227 175.510 -0.104 0.000 1.110 145 N CA 0.357 53.403 53.050 -0.006 0.000 0.949 145 N CB 0.701 39.210 38.487 0.037 0.000 1.110 145 N HN 0.873 nan 8.380 nan 0.000 0.490 146 S N 1.554 117.150 115.700 -0.174 0.000 2.447 146 S HA -0.110 4.368 4.470 0.015 0.000 0.233 146 S C 1.455 176.015 174.600 -0.066 0.000 1.006 146 S CA 0.948 59.043 58.200 -0.175 0.000 0.957 146 S CB -0.002 62.792 63.200 -0.677 0.000 0.773 146 S HN 0.559 nan 8.310 nan 0.000 0.507 147 T N 2.041 116.558 114.554 -0.062 0.000 2.814 147 T HA 0.143 4.502 4.350 0.015 0.000 0.254 147 T C 1.913 176.593 174.700 -0.034 0.000 1.037 147 T CA 0.688 62.769 62.100 -0.031 0.000 1.143 147 T CB -0.099 68.760 68.868 -0.016 0.000 0.866 147 T HN 0.402 nan 8.240 nan 0.000 0.431 148 R N 0.483 120.957 120.500 -0.044 0.000 2.254 148 R HA 0.342 4.691 4.340 0.015 0.000 0.195 148 R C 0.367 176.616 176.300 -0.086 0.000 0.957 148 R CA 0.083 56.154 56.100 -0.048 0.000 1.024 148 R CB 0.058 30.341 30.300 -0.027 0.000 0.952 148 R HN 0.351 nan 8.270 nan 0.000 0.484 149 I N 3.100 123.576 120.570 -0.156 0.000 6.480 149 I HA -0.282 3.897 4.170 0.015 0.000 0.126 149 I C -0.999 174.979 176.117 -0.231 0.000 1.824 149 I CA 0.605 61.710 61.300 -0.325 0.000 2.046 149 I CB -1.816 36.027 38.000 -0.261 0.000 3.493 149 I HN 0.308 nan 8.210 nan 0.000 0.172 150 D N 1.001 121.313 120.400 -0.148 0.000 2.566 150 D HA 0.687 5.336 4.640 0.015 0.000 0.254 150 D C -0.801 175.523 176.300 0.040 0.000 1.090 150 D CA -0.707 53.283 54.000 -0.018 0.000 1.034 150 D CB 1.441 42.264 40.800 0.038 0.000 1.434 150 D HN 0.170 nan 8.370 nan 0.000 0.509 151 Y N -0.840 119.490 120.300 0.050 0.000 2.457 151 Y HA 0.610 5.168 4.550 0.014 0.000 0.343 151 Y C -0.502 175.620 175.900 0.371 0.000 0.994 151 Y CA -0.345 57.810 58.100 0.091 0.000 1.031 151 Y CB 2.053 40.548 38.460 0.058 0.000 1.246 151 Y HN 0.789 nan 8.280 nan 0.000 0.449 152 G N 0.785 109.610 108.800 0.041 0.000 2.788 152 G HA2 0.311 4.280 3.960 0.015 0.000 0.293 152 G HA3 0.311 4.280 3.960 0.015 0.000 0.293 152 G C 0.257 175.074 174.900 -0.139 0.000 1.392 152 G CA -0.262 44.893 45.100 0.091 0.000 0.810 152 G HN 0.732 nan 8.290 nan 0.000 0.508 153 T N -2.212 112.363 114.554 0.034 0.000 2.822 153 T HA -0.048 4.311 4.350 0.015 0.000 0.270 153 T C 2.338 177.043 174.700 0.009 0.000 1.064 153 T CA 2.101 64.255 62.100 0.090 0.000 1.131 153 T CB -0.440 68.554 68.868 0.209 0.000 0.858 153 T HN 0.931 nan 8.240 nan 0.000 0.483 154 G N 0.629 109.316 108.800 -0.188 0.000 2.422 154 G HA2 -0.143 3.826 3.960 0.015 0.000 0.218 154 G HA3 -0.143 3.826 3.960 0.015 0.000 0.218 154 G C 1.214 175.990 174.900 -0.207 0.000 1.140 154 G CA 0.696 45.655 45.100 -0.235 0.000 0.775 154 G HN 0.670 nan 8.290 nan 0.000 0.545 155 H N -0.205 118.730 119.070 -0.224 0.000 2.326 155 H HA 0.029 4.594 4.556 0.014 0.000 0.301 155 H C 2.388 177.830 175.328 0.190 0.000 1.081 155 H CA 1.414 57.406 56.048 -0.093 0.000 1.334 155 H CB 0.051 29.532 29.762 -0.469 0.000 1.385 155 H HN 0.490 nan 8.280 nan 0.000 0.504 156 E N 1.115 121.487 120.200 0.287 0.000 2.110 156 E HA -0.192 4.167 4.350 0.015 0.000 0.193 156 E C 2.290 179.182 176.600 0.487 0.000 0.988 156 E CA 0.923 57.651 56.400 0.546 0.000 0.804 156 E CB -0.109 29.882 29.700 0.486 0.000 0.745 156 E HN 0.471 nan 8.360 nan 0.000 0.458 157 A N 1.328 124.372 122.820 0.373 0.000 1.930 157 A HA -0.033 4.296 4.320 0.015 0.000 0.217 157 A C 2.435 180.205 177.584 0.310 0.000 1.175 157 A CA 1.681 53.973 52.037 0.425 0.000 0.627 157 A CB -0.737 18.440 19.000 0.295 0.000 0.815 157 A HN 0.440 nan 8.150 nan 0.000 0.443 158 A N -1.351 121.595 122.820 0.211 0.000 1.933 158 A HA -0.058 4.271 4.320 0.015 0.000 0.218 158 A C 2.017 179.752 177.584 0.252 0.000 1.175 158 A CA 1.610 53.736 52.037 0.149 0.000 0.628 158 A CB -0.659 18.478 19.000 0.229 0.000 0.814 158 A HN 0.597 nan 8.150 nan 0.000 0.444 159 F N 0.725 120.781 119.950 0.176 0.000 2.146 159 F HA 0.027 4.562 4.527 0.013 0.000 0.298 159 F C 2.541 178.492 175.800 0.251 0.000 1.096 159 F CA 0.845 58.901 58.000 0.093 0.000 1.275 159 F CB -0.416 38.339 39.000 -0.409 0.000 1.008 159 F HN 0.246 nan 8.300 nan 0.000 0.480 160 A N 0.270 123.314 122.820 0.373 0.000 1.908 160 A HA -0.104 4.225 4.320 0.015 0.000 0.218 160 A C 2.418 180.128 177.584 0.210 0.000 1.181 160 A CA 1.827 54.092 52.037 0.379 0.000 0.627 160 A CB -1.529 17.772 19.000 0.502 0.000 0.818 160 A HN 0.449 nan 8.150 nan 0.000 0.445 161 A N -0.973 121.943 122.820 0.161 0.000 1.902 161 A HA -0.057 4.272 4.320 0.015 0.000 0.217 161 A C 2.025 179.334 177.584 -0.457 0.000 1.181 161 A CA 1.669 53.566 52.037 -0.233 0.000 0.623 161 A CB -0.763 17.802 19.000 -0.725 0.000 0.818 161 A HN 0.781 nan 8.150 nan 0.000 0.443 162 F N 0.875 120.573 119.950 -0.421 0.000 2.065 162 F HA -0.206 4.331 4.527 0.015 0.000 0.298 162 F C 1.865 177.428 175.800 -0.394 0.000 1.112 162 F CA 1.992 59.791 58.000 -0.335 0.000 1.212 162 F CB -0.471 38.313 39.000 -0.359 0.000 0.975 162 F HN 0.154 nan 8.300 nan 0.000 0.476 163 L N -0.692 120.206 121.223 -0.542 0.000 2.056 163 L HA -0.242 4.107 4.340 0.015 0.000 0.207 163 L C 2.889 179.346 176.870 -0.688 0.000 1.078 163 L CA 1.304 55.809 54.840 -0.559 0.000 0.749 163 L CB -1.204 40.769 42.059 -0.144 0.000 0.901 163 L HN 0.443 nan 8.230 nan 0.000 0.433 164 C N -0.133 118.573 119.300 -0.990 0.000 2.413 164 C HA -0.229 4.239 4.460 0.015 0.000 0.276 164 C C 3.153 177.720 174.990 -0.705 0.000 1.248 164 C CA 0.980 59.145 59.018 -1.422 0.000 1.742 164 C CB -0.874 26.204 27.740 -1.104 0.000 2.017 164 C HN 0.697 nan 8.230 nan 0.000 0.481 165 C N 0.429 119.418 119.300 -0.519 0.000 2.429 165 C HA -0.073 4.395 4.460 0.015 0.000 0.277 165 C C 2.572 177.377 174.990 -0.308 0.000 1.262 165 C CA 1.181 60.004 59.018 -0.325 0.000 1.733 165 C CB -1.557 26.047 27.740 -0.227 0.000 2.010 165 C HN 0.663 nan 8.230 nan 0.000 0.483 166 L N -0.228 120.740 121.223 -0.424 0.000 2.131 166 L HA -0.189 4.160 4.340 0.015 0.000 0.210 166 L C 2.598 179.320 176.870 -0.246 0.000 1.092 166 L CA 1.199 55.824 54.840 -0.358 0.000 0.759 166 L CB -0.641 41.131 42.059 -0.478 0.000 0.903 166 L HN 0.482 nan 8.230 nan 0.000 0.435 167 C N -0.194 118.946 119.300 -0.267 0.000 2.476 167 C HA -0.120 4.349 4.460 0.015 0.000 0.278 167 C C 2.746 177.666 174.990 -0.118 0.000 1.274 167 C CA 0.439 59.360 59.018 -0.161 0.000 1.713 167 C CB -0.575 27.080 27.740 -0.142 0.000 2.039 167 C HN 0.434 nan 8.230 nan 0.000 0.484 168 K N 1.268 121.581 120.400 -0.145 0.000 2.113 168 K HA -0.165 4.164 4.320 0.015 0.000 0.208 168 K C 1.450 178.041 176.600 -0.015 0.000 1.047 168 K CA 1.701 57.947 56.287 -0.068 0.000 0.928 168 K CB -0.340 32.122 32.500 -0.063 0.000 0.716 168 K HN 0.719 nan 8.250 nan 0.000 0.446 169 I N -3.104 117.448 120.570 -0.030 0.000 3.749 169 I HA 0.245 4.424 4.170 0.015 0.000 0.314 169 I C 0.725 176.840 176.117 -0.003 0.000 1.267 169 I CA 0.342 61.650 61.300 0.013 0.000 1.169 169 I CB -0.055 37.930 38.000 -0.025 0.000 1.009 169 I HN 0.201 nan 8.210 nan 0.000 0.444 170 G N 1.292 110.080 108.800 -0.020 0.000 2.143 170 G HA2 -0.247 3.722 3.960 0.015 0.000 0.248 170 G HA3 -0.247 3.722 3.960 0.015 0.000 0.248 170 G C 0.570 175.458 174.900 -0.020 0.000 0.991 170 G CA 0.404 45.499 45.100 -0.008 0.000 0.689 170 G HN 0.329 nan 8.290 nan 0.000 0.522 171 V N -0.222 119.658 119.914 -0.056 0.000 2.500 171 V HA 0.321 4.450 4.120 0.015 0.000 0.243 171 V C 1.616 177.671 176.094 -0.066 0.000 1.039 171 V CA 1.299 63.562 62.300 -0.062 0.000 1.053 171 V CB 0.116 31.878 31.823 -0.101 0.000 0.695 171 V HN 0.422 nan 8.190 nan 0.000 0.463 172 L N 1.323 122.490 121.223 -0.092 0.000 2.275 172 L HA 0.432 4.781 4.340 0.015 0.000 0.288 172 L C 0.384 177.224 176.870 -0.049 0.000 1.046 172 L CA -0.469 54.322 54.840 -0.081 0.000 0.805 172 L CB 1.303 43.286 42.059 -0.127 0.000 1.193 172 L HN 0.178 nan 8.230 nan 0.000 0.426 173 R N 3.348 123.829 120.500 -0.032 0.000 2.309 173 R HA 0.056 4.404 4.340 0.015 0.000 0.331 173 R C 0.872 177.160 176.300 -0.020 0.000 1.116 173 R CA -0.111 55.975 56.100 -0.023 0.000 0.970 173 R CB 0.932 31.219 30.300 -0.022 0.000 1.024 173 R HN 0.681 nan 8.270 nan 0.000 0.472 174 V N 3.958 123.870 119.914 -0.003 0.000 2.568 174 V HA -0.243 3.886 4.120 0.015 0.000 0.253 174 V C 1.301 177.376 176.094 -0.033 0.000 1.072 174 V CA 2.612 64.927 62.300 0.025 0.000 1.084 174 V CB -0.298 31.562 31.823 0.061 0.000 0.676 174 V HN 0.967 nan 8.190 nan 0.000 0.469 175 D N -1.134 119.240 120.400 -0.044 0.000 2.347 175 D HA -0.117 4.532 4.640 0.015 0.000 0.215 175 D C 1.191 177.434 176.300 -0.095 0.000 0.976 175 D CA 0.672 54.630 54.000 -0.069 0.000 0.884 175 D CB -0.526 40.240 40.800 -0.056 0.000 0.915 175 D HN 0.454 nan 8.370 nan 0.000 0.526 176 D N 0.280 120.631 120.400 -0.082 0.000 2.934 176 D HA 0.040 4.689 4.640 0.015 0.000 0.237 176 D C 0.926 177.154 176.300 -0.119 0.000 1.158 176 D CA -0.015 53.933 54.000 -0.088 0.000 0.971 176 D CB 0.005 40.775 40.800 -0.050 0.000 1.123 176 D HN 0.221 nan 8.370 nan 0.000 0.467 177 Q N -0.009 119.693 119.800 -0.164 0.000 2.096 177 Q HA -0.125 4.224 4.340 0.015 0.000 0.204 177 Q C 2.025 177.896 176.000 -0.215 0.000 0.982 177 Q CA 1.224 56.883 55.803 -0.240 0.000 0.850 177 Q CB 0.246 28.834 28.738 -0.250 0.000 0.901 177 Q HN 0.531 nan 8.270 nan 0.000 0.422 178 I N 0.159 120.671 120.570 -0.097 0.000 2.252 178 I HA -0.261 3.918 4.170 0.015 0.000 0.245 178 I C 2.273 178.458 176.117 0.112 0.000 1.102 178 I CA 0.925 62.284 61.300 0.098 0.000 1.385 178 I CB -0.407 37.670 38.000 0.129 0.000 1.064 178 I HN 0.208 nan 8.210 nan 0.000 0.414 179 A N 1.057 123.904 122.820 0.045 0.000 1.898 179 A HA -0.122 4.207 4.320 0.015 0.000 0.216 179 A C 2.274 179.865 177.584 0.012 0.000 1.181 179 A CA 1.175 53.251 52.037 0.066 0.000 0.620 179 A CB -0.673 18.360 19.000 0.055 0.000 0.819 179 A HN 0.331 nan 8.150 nan 0.000 0.442 180 I N -0.454 120.073 120.570 -0.072 0.000 2.163 180 I HA -0.232 3.947 4.170 0.015 0.000 0.243 180 I C 2.299 178.311 176.117 -0.175 0.000 1.085 180 I CA 1.356 62.593 61.300 -0.105 0.000 1.347 180 I CB -0.232 37.659 38.000 -0.182 0.000 1.044 180 I HN 0.175 nan 8.210 nan 0.000 0.408 181 V N -0.202 119.458 119.914 -0.424 0.000 2.331 181 V HA -0.161 3.968 4.120 0.015 0.000 0.242 181 V C 1.814 177.607 176.094 -0.502 0.000 1.034 181 V CA 1.629 63.508 62.300 -0.701 0.000 1.027 181 V CB -0.525 30.471 31.823 -1.378 0.000 0.667 181 V HN 0.220 nan 8.190 nan 0.000 0.457 182 F N 0.051 120.022 119.950 0.035 0.000 2.776 182 F HA 0.230 4.764 4.527 0.012 0.000 0.300 182 F C 1.976 177.823 175.800 0.078 0.000 1.116 182 F CA 0.619 58.664 58.000 0.076 0.000 1.375 182 F CB -0.130 38.903 39.000 0.055 0.000 1.109 182 F HN 0.076 nan 8.300 nan 0.000 0.585 183 K N -0.112 120.394 120.400 0.177 0.000 2.313 183 K HA 0.094 4.423 4.320 0.015 0.000 0.215 183 K C 1.843 178.528 176.600 0.142 0.000 1.109 183 K CA 0.670 57.046 56.287 0.148 0.000 0.895 183 K CB -0.194 32.384 32.500 0.130 0.000 1.234 183 K HN -0.062 nan 8.250 nan 0.000 0.463 184 V N 1.378 121.389 119.914 0.161 0.000 2.255 184 V HA -0.175 3.954 4.120 0.015 0.000 0.243 184 V C 2.162 178.465 176.094 0.349 0.000 1.038 184 V CA 1.875 64.321 62.300 0.244 0.000 1.008 184 V CB -0.602 31.374 31.823 0.255 0.000 0.645 184 V HN 0.336 nan 8.190 nan 0.000 0.449 185 F N 1.519 121.591 119.950 0.203 0.000 2.171 185 F HA -0.181 4.354 4.527 0.013 0.000 0.300 185 F C 2.362 178.276 175.800 0.189 0.000 1.090 185 F CA 1.960 60.129 58.000 0.280 0.000 1.293 185 F CB -0.519 38.598 39.000 0.195 0.000 1.013 185 F HN 0.176 nan 8.300 nan 0.000 0.486 186 N N 0.226 118.985 118.700 0.097 0.000 2.188 186 N HA -0.245 4.504 4.740 0.015 0.000 0.184 186 N C 2.137 177.594 175.510 -0.089 0.000 1.018 186 N CA 1.003 54.041 53.050 -0.021 0.000 0.858 186 N CB -0.175 38.379 38.487 0.111 0.000 0.989 186 N HN 0.188 nan 8.380 nan 0.000 0.426 187 R N 0.266 120.760 120.500 -0.010 0.000 2.096 187 R HA -0.164 4.185 4.340 0.015 0.000 0.235 187 R C 2.192 178.420 176.300 -0.120 0.000 1.127 187 R CA 1.354 57.431 56.100 -0.038 0.000 0.968 187 R CB -1.090 29.230 30.300 0.032 0.000 0.861 187 R HN 0.406 nan 8.270 nan 0.000 0.440 188 Y N 0.443 120.554 120.300 -0.315 0.000 2.165 188 Y HA -0.166 4.392 4.550 0.014 0.000 0.286 188 Y C 1.580 177.153 175.900 -0.545 0.000 1.155 188 Y CA 1.881 59.656 58.100 -0.542 0.000 1.164 188 Y CB -0.273 37.569 38.460 -1.030 0.000 0.978 188 Y HN 0.067 nan 8.280 nan 0.000 0.513 189 L N 0.138 120.962 121.223 -0.665 0.000 2.083 189 L HA -0.195 4.153 4.340 0.015 0.000 0.209 189 L C 2.350 178.853 176.870 -0.612 0.000 1.083 189 L CA 1.718 56.104 54.840 -0.755 0.000 0.752 189 L CB -0.554 41.151 42.059 -0.590 0.000 0.899 189 L HN 0.322 nan 8.230 nan 0.000 0.433 190 E N -0.330 119.619 120.200 -0.417 0.000 2.072 190 E HA -0.166 4.193 4.350 0.015 0.000 0.191 190 E C 2.280 178.669 176.600 -0.352 0.000 0.985 190 E CA 1.203 57.410 56.400 -0.321 0.000 0.801 190 E CB -0.077 29.508 29.700 -0.192 0.000 0.750 190 E HN 0.271 nan 8.360 nan 0.000 0.452 191 V N 1.400 121.101 119.914 -0.355 0.000 2.427 191 V HA -0.249 3.880 4.120 0.015 0.000 0.248 191 V C 2.281 178.104 176.094 -0.452 0.000 1.051 191 V CA 1.261 63.365 62.300 -0.326 0.000 1.048 191 V CB -0.344 31.345 31.823 -0.225 0.000 0.666 191 V HN 0.319 nan 8.190 nan 0.000 0.456 192 M N -0.350 118.857 119.600 -0.655 0.000 2.117 192 M HA -0.126 4.363 4.480 0.015 0.000 0.262 192 M C 2.311 178.215 176.300 -0.661 0.000 1.065 192 M CA 1.669 56.517 55.300 -0.753 0.000 1.114 192 M CB -1.214 30.706 32.600 -1.133 0.000 1.361 192 M HN 0.298 nan 8.290 nan 0.000 0.408 193 R N -0.012 120.068 120.500 -0.699 0.000 2.081 193 R HA -0.141 4.208 4.340 0.015 0.000 0.235 193 R C 2.289 178.407 176.300 -0.304 0.000 1.131 193 R CA 1.317 56.998 56.100 -0.698 0.000 0.960 193 R CB -0.338 29.513 30.300 -0.749 0.000 0.856 193 R HN 0.359 nan 8.270 nan 0.000 0.436 194 K N 1.102 121.319 120.400 -0.305 0.000 2.097 194 K HA -0.116 4.213 4.320 0.015 0.000 0.206 194 K C 1.999 178.414 176.600 -0.307 0.000 1.049 194 K CA 1.061 57.198 56.287 -0.250 0.000 0.933 194 K CB -0.005 32.350 32.500 -0.242 0.000 0.717 194 K HN 0.113 nan 8.250 nan 0.000 0.442 195 L N 0.672 121.688 121.223 -0.345 0.000 2.056 195 L HA -0.204 4.145 4.340 0.015 0.000 0.207 195 L C 2.563 179.344 176.870 -0.148 0.000 1.078 195 L CA 1.384 56.043 54.840 -0.302 0.000 0.749 195 L CB -0.323 41.558 42.059 -0.296 0.000 0.901 195 L HN 0.299 nan 8.230 nan 0.000 0.433 196 Q N -0.258 119.472 119.800 -0.116 0.000 2.119 196 Q HA -0.186 4.163 4.340 0.015 0.000 0.201 196 Q C 2.171 178.185 176.000 0.022 0.000 0.972 196 Q CA 1.210 57.026 55.803 0.022 0.000 0.847 196 Q CB 0.027 28.889 28.738 0.207 0.000 0.903 196 Q HN 0.466 nan 8.270 nan 0.000 0.433 197 K N -0.052 120.346 120.400 -0.003 0.000 1.991 197 K HA -0.059 4.270 4.320 0.015 0.000 0.207 197 K C 2.259 178.779 176.600 -0.133 0.000 1.045 197 K CA 1.641 57.900 56.287 -0.046 0.000 0.937 197 K CB -0.171 32.309 32.500 -0.033 0.000 0.720 197 K HN 0.106 nan 8.250 nan 0.000 0.438 198 T N 0.507 114.902 114.554 -0.265 0.000 2.708 198 T HA -0.135 4.224 4.350 0.015 0.000 0.266 198 T C 1.239 175.722 174.700 -0.362 0.000 1.037 198 T CA 1.413 63.255 62.100 -0.431 0.000 1.146 198 T CB -0.228 68.149 68.868 -0.818 0.000 0.865 198 T HN 0.177 nan 8.240 nan 0.000 0.435 199 Y N 0.353 120.648 120.300 -0.009 0.000 2.485 199 Y HA 0.481 5.040 4.550 0.015 0.000 0.260 199 Y C 0.627 176.528 175.900 0.001 0.000 1.173 199 Y CA -1.129 56.990 58.100 0.032 0.000 1.252 199 Y CB -0.217 38.315 38.460 0.120 0.000 1.123 199 Y HN -0.044 nan 8.280 nan 0.000 0.524 200 R N -0.412 120.130 120.500 0.070 0.000 3.333 200 R HA -0.218 4.131 4.340 0.015 0.000 0.256 200 R C -0.730 175.584 176.300 0.023 0.000 1.010 200 R CA 0.470 56.587 56.100 0.027 0.000 0.680 200 R CB -2.473 27.845 30.300 0.030 0.000 1.102 200 R HN 0.372 nan 8.270 nan 0.000 0.440 201 M N 0.816 120.420 119.600 0.008 0.000 2.219 201 M HA 0.099 4.588 4.480 0.015 0.000 0.353 201 M C 0.669 176.973 176.300 0.005 0.000 1.304 201 M CA 0.678 55.953 55.300 -0.043 0.000 1.115 201 M CB 0.718 33.261 32.600 -0.095 0.000 1.664 201 M HN 0.114 nan 8.290 nan 0.000 0.459 202 E N 3.191 123.391 120.200 -0.000 0.000 2.250 202 E HA 0.448 4.807 4.350 0.015 0.000 0.265 202 E C -2.528 174.095 176.600 0.039 0.000 1.033 202 E CA -2.100 54.293 56.400 -0.012 0.000 0.888 202 E CB 0.244 29.934 29.700 -0.017 0.000 1.151 202 E HN 0.315 nan 8.360 nan 0.000 0.412 203 P HA 0.044 nan 4.420 nan 0.000 0.271 203 P C -0.950 176.426 177.300 0.126 0.000 1.218 203 P CA 0.159 63.269 63.100 0.015 0.000 0.780 203 P CB 0.792 32.226 31.700 -0.443 0.000 0.901 212 L N 0.884 122.293 121.223 0.310 0.000 2.046 212 L HA -0.037 4.312 4.340 0.015 0.000 0.208 212 L C 2.750 179.947 176.870 0.544 0.000 1.077 212 L CA 1.778 56.864 54.840 0.411 0.000 0.747 212 L CB -0.206 42.026 42.059 0.288 0.000 0.896 212 L HN 0.795 nan 8.230 nan 0.000 0.432 213 D N -0.745 119.964 120.400 0.516 0.000 2.354 213 D HA -0.220 4.429 4.640 0.015 0.000 0.216 213 D C 1.045 177.528 176.300 0.305 0.000 0.970 213 D CA 1.095 55.354 54.000 0.432 0.000 0.905 213 D CB -0.283 40.656 40.800 0.232 0.000 0.903 213 D HN 0.415 nan 8.370 nan 0.000 0.508 214 D N -0.740 119.847 120.400 0.312 0.000 2.338 214 D HA 0.044 4.693 4.640 0.015 0.000 0.208 214 D C 1.449 177.960 176.300 0.352 0.000 0.997 214 D CA 0.096 54.249 54.000 0.255 0.000 0.880 214 D CB -0.054 40.874 40.800 0.212 0.000 0.980 214 D HN 0.295 nan 8.370 nan 0.000 0.509 215 F N 0.464 120.569 119.950 0.258 0.000 2.293 215 F HA 0.149 4.686 4.527 0.016 0.000 0.272 215 F C 0.209 176.235 175.800 0.377 0.000 1.053 215 F CA 0.426 58.608 58.000 0.302 0.000 1.152 215 F CB 0.764 39.940 39.000 0.295 0.000 1.119 215 F HN -0.336 nan 8.300 nan 0.000 0.564 216 Q N -0.346 119.573 119.800 0.199 0.000 2.315 216 Q HA 0.222 4.571 4.340 0.015 0.000 0.273 216 Q C -1.083 175.143 176.000 0.377 0.000 1.053 216 Q CA -0.399 55.444 55.803 0.067 0.000 0.817 216 Q CB 2.787 31.343 28.738 -0.302 0.000 1.326 216 Q HN 0.433 nan 8.270 nan 0.000 0.423 217 F N 0.406 120.423 119.950 0.111 0.000 2.411 217 F HA 0.186 4.722 4.527 0.014 0.000 0.286 217 F C 1.523 177.207 175.800 -0.194 0.000 0.858 217 F CA 0.103 58.180 58.000 0.129 0.000 1.080 217 F CB 0.501 39.606 39.000 0.174 0.000 0.961 217 F HN 0.454 nan 8.300 nan 0.000 0.742 218 L N 2.069 123.183 121.223 -0.181 0.000 2.021 218 L HA -0.191 4.158 4.340 0.015 0.000 0.215 218 L C -0.706 175.884 176.870 -0.466 0.000 1.074 218 L CA 1.734 56.203 54.840 -0.618 0.000 0.760 218 L CB -1.962 39.631 42.059 -0.776 0.000 0.889 218 L HN 0.112 nan 8.230 nan 0.000 0.433 219 P HA -0.176 nan 4.420 nan 0.000 0.222 219 P C 1.346 178.454 177.300 -0.320 0.000 1.147 219 P CA 1.517 64.547 63.100 -0.117 0.000 0.790 219 P CB -0.060 31.493 31.700 -0.244 0.000 0.780 220 F N -0.724 119.101 119.950 -0.207 0.000 2.416 220 F HA 0.082 4.619 4.527 0.016 0.000 0.296 220 F C 2.497 178.356 175.800 0.098 0.000 1.099 220 F CA 0.363 58.194 58.000 -0.282 0.000 1.427 220 F CB -1.067 37.572 39.000 -0.603 0.000 1.079 220 F HN -0.199 nan 8.300 nan 0.000 0.536 221 I N -1.340 119.258 120.570 0.046 0.000 2.162 221 I HA -0.247 3.932 4.170 0.015 0.000 0.238 221 I C 2.168 178.393 176.117 0.180 0.000 1.076 221 I CA 0.982 62.306 61.300 0.040 0.000 1.353 221 I CB -0.434 37.408 38.000 -0.263 0.000 1.063 221 I HN 0.120 nan 8.210 nan 0.000 0.408 222 W N 1.216 122.540 121.300 0.039 0.000 2.374 222 W HA -0.021 4.652 4.660 0.021 0.000 0.288 222 W C 2.532 179.176 176.519 0.209 0.000 1.218 222 W CA 1.170 58.539 57.345 0.040 0.000 1.245 222 W CB -1.698 27.681 29.460 -0.135 0.000 1.126 222 W HN 0.184 nan 8.180 nan 0.000 0.545 223 G N 0.527 109.618 108.800 0.485 0.000 2.418 223 G HA2 -0.274 3.695 3.960 0.015 0.000 0.217 223 G HA3 -0.274 3.695 3.960 0.015 0.000 0.217 223 G C 1.697 176.815 174.900 0.363 0.000 1.158 223 G CA 1.917 47.321 45.100 0.506 0.000 0.771 223 G HN 0.305 nan 8.290 nan 0.000 0.545 224 S N 0.302 116.269 115.700 0.445 0.000 2.402 224 S HA -0.090 4.389 4.470 0.015 0.000 0.229 224 S C 2.390 177.076 174.600 0.143 0.000 1.021 224 S CA 1.626 59.946 58.200 0.201 0.000 0.974 224 S CB -0.462 62.991 63.200 0.422 0.000 0.800 224 S HN 0.306 nan 8.310 nan 0.000 0.484 225 S N 1.746 117.583 115.700 0.228 0.000 2.356 225 S HA -0.257 4.222 4.470 0.015 0.000 0.223 225 S C 2.203 176.881 174.600 0.129 0.000 1.032 225 S CA 1.690 60.005 58.200 0.192 0.000 1.005 225 S CB -0.756 62.591 63.200 0.245 0.000 0.867 225 S HN 0.748 nan 8.310 nan 0.000 0.449 226 Q N -0.077 119.831 119.800 0.180 0.000 2.152 226 Q HA -0.088 4.261 4.340 0.015 0.000 0.206 226 Q C 1.852 177.802 176.000 -0.085 0.000 0.985 226 Q CA 1.643 57.504 55.803 0.096 0.000 0.863 226 Q CB -0.205 28.632 28.738 0.165 0.000 0.904 226 Q HN 0.610 nan 8.270 nan 0.000 0.422 227 L N 0.306 121.359 121.223 -0.283 0.000 2.591 227 L HA 0.040 4.389 4.340 0.015 0.000 0.228 227 L C 1.941 178.581 176.870 -0.384 0.000 1.133 227 L CA -0.209 54.245 54.840 -0.644 0.000 0.880 227 L CB -0.038 41.052 42.059 -1.616 0.000 1.033 227 L HN 0.305 nan 8.230 nan 0.000 0.450 228 I N 0.387 120.907 120.570 -0.083 0.000 2.236 228 I HA -0.344 3.834 4.170 0.015 0.000 0.249 228 I C 1.261 177.417 176.117 0.064 0.000 1.102 228 I CA 1.456 62.807 61.300 0.086 0.000 1.365 228 I CB -0.145 37.909 38.000 0.091 0.000 1.051 228 I HN 0.334 nan 8.210 nan 0.000 0.420 229 D N -1.268 119.127 120.400 -0.008 0.000 2.342 229 D HA 0.020 4.669 4.640 0.015 0.000 0.221 229 D C 0.414 176.662 176.300 -0.087 0.000 1.101 229 D CA 0.083 54.064 54.000 -0.032 0.000 0.837 229 D CB -0.329 40.442 40.800 -0.048 0.000 0.938 229 D HN 0.350 nan 8.370 nan 0.000 0.508 230 H N 2.229 121.205 119.070 -0.156 0.000 3.004 230 H HA 0.023 4.588 4.556 0.015 0.000 0.316 230 H C -1.034 174.190 175.328 -0.173 0.000 1.014 230 H CA -0.751 55.175 56.048 -0.204 0.000 1.454 230 H CB 1.300 30.867 29.762 -0.325 0.000 1.472 230 H HN -0.091 nan 8.280 nan 0.000 0.571 231 P HA -0.102 nan 4.420 nan 0.000 0.227 231 P C -0.080 176.964 177.300 -0.427 0.000 1.161 231 P CA 1.115 63.858 63.100 -0.595 0.000 0.788 231 P CB 0.549 31.607 31.700 -1.070 0.000 0.822 232 Y N -1.063 119.456 120.300 0.366 0.000 2.432 232 Y HA 0.354 4.914 4.550 0.015 0.000 0.252 232 Y C 1.282 177.410 175.900 0.381 0.000 1.097 232 Y CA -0.762 57.543 58.100 0.342 0.000 1.250 232 Y CB -0.043 38.568 38.460 0.251 0.000 1.245 232 Y HN -0.213 nan 8.280 nan 0.000 0.522 233 L N 1.652 123.174 121.223 0.499 0.000 2.282 233 L HA 0.391 4.740 4.340 0.015 0.000 0.288 233 L C -0.211 176.990 176.870 0.551 0.000 1.033 233 L CA -0.228 54.839 54.840 0.379 0.000 0.807 233 L CB 1.545 43.466 42.059 -0.231 0.000 1.209 233 L HN 0.075 nan 8.230 nan 0.000 0.423 234 E N 3.795 124.168 120.200 0.290 0.000 2.263 234 E HA 0.289 4.648 4.350 0.015 0.000 0.264 234 E C -1.889 174.337 176.600 -0.623 0.000 0.923 234 E CA -1.817 54.391 56.400 -0.320 0.000 0.802 234 E CB 2.021 31.337 29.700 -0.640 0.000 1.228 234 E HN 0.284 nan 8.360 nan 0.000 0.417 235 P HA -0.255 nan 4.420 nan 0.000 0.216 235 P C 1.083 177.864 177.300 -0.866 0.000 1.153 235 P CA 1.592 63.986 63.100 -1.178 0.000 0.858 235 P CB 0.040 31.129 31.700 -1.018 0.000 0.789 236 R N -1.540 118.489 120.500 -0.785 0.000 2.241 236 R HA -0.155 4.194 4.340 0.015 0.000 0.224 236 R C 1.576 177.543 176.300 -0.554 0.000 1.101 236 R CA 1.318 56.977 56.100 -0.734 0.000 0.995 236 R CB -1.403 28.551 30.300 -0.577 0.000 0.870 236 R HN 0.319 nan 8.270 nan 0.000 0.463 237 H N 1.125 120.001 119.070 -0.322 0.000 2.462 237 H HA -0.061 4.503 4.556 0.014 0.000 0.292 237 H C 1.717 177.017 175.328 -0.046 0.000 1.049 237 H CA 1.104 57.071 56.048 -0.135 0.000 1.334 237 H CB -0.366 29.408 29.762 0.021 0.000 1.404 237 H HN 0.455 nan 8.280 nan 0.000 0.544 238 F N 1.050 121.035 119.950 0.058 0.000 2.546 238 F HA -0.000 4.536 4.527 0.015 0.000 0.298 238 F C 1.557 177.326 175.800 -0.053 0.000 1.120 238 F CA 0.378 58.474 58.000 0.161 0.000 1.456 238 F CB -0.931 38.306 39.000 0.393 0.000 1.088 238 F HN -0.042 nan 8.300 nan 0.000 0.572 239 V N -2.488 117.079 119.914 -0.578 0.000 3.596 239 V HA 0.156 4.285 4.120 0.015 0.000 0.289 239 V C 0.152 175.735 176.094 -0.852 0.000 1.336 239 V CA 0.141 61.654 62.300 -1.312 0.000 1.137 239 V CB -0.805 30.094 31.823 -1.540 0.000 0.966 239 V HN 0.331 nan 8.190 nan 0.000 0.428 240 D N 1.081 121.340 120.400 -0.235 0.000 2.392 240 D HA 0.200 4.849 4.640 0.015 0.000 0.228 240 D C 0.787 177.215 176.300 0.214 0.000 1.074 240 D CA -0.176 53.833 54.000 0.015 0.000 0.838 240 D CB 1.780 42.587 40.800 0.011 0.000 1.067 240 D HN 0.377 nan 8.370 nan 0.000 0.511 241 E N 2.692 123.095 120.200 0.337 0.000 2.118 241 E HA -0.220 4.139 4.350 0.015 0.000 0.195 241 E C 1.637 178.373 176.600 0.226 0.000 0.992 241 E CA 0.968 57.574 56.400 0.343 0.000 0.804 241 E CB 0.339 30.227 29.700 0.313 0.000 0.741 241 E HN 0.460 nan 8.360 nan 0.000 0.458 242 K N 0.807 121.307 120.400 0.166 0.000 2.025 242 K HA -0.129 4.200 4.320 0.015 0.000 0.207 242 K C 2.172 178.847 176.600 0.125 0.000 1.049 242 K CA 1.181 57.542 56.287 0.124 0.000 0.933 242 K CB -0.111 32.440 32.500 0.084 0.000 0.714 242 K HN 0.077 nan 8.250 nan 0.000 0.438 243 A N 0.639 123.525 122.820 0.111 0.000 1.933 243 A HA -0.105 4.223 4.320 0.015 0.000 0.218 243 A C 2.224 179.916 177.584 0.180 0.000 1.175 243 A CA 1.627 53.720 52.037 0.092 0.000 0.628 243 A CB -0.590 18.431 19.000 0.035 0.000 0.814 243 A HN 0.192 nan 8.150 nan 0.000 0.444 244 V N 0.891 120.958 119.914 0.255 0.000 2.358 244 V HA -0.227 3.902 4.120 0.015 0.000 0.246 244 V C 2.264 178.575 176.094 0.363 0.000 1.047 244 V CA 1.989 64.491 62.300 0.337 0.000 1.035 244 V CB -0.892 31.172 31.823 0.400 0.000 0.658 244 V HN 0.552 nan 8.190 nan 0.000 0.452 245 N N 0.383 119.265 118.700 0.303 0.000 2.166 245 N HA -0.171 4.577 4.740 0.015 0.000 0.186 245 N C 1.740 177.454 175.510 0.341 0.000 1.019 245 N CA 1.411 54.673 53.050 0.352 0.000 0.856 245 N CB -0.179 38.431 38.487 0.203 0.000 0.993 245 N HN 0.632 nan 8.380 nan 0.000 0.426 246 E N -0.123 120.196 120.200 0.198 0.000 2.435 246 E HA 0.076 4.435 4.350 0.015 0.000 0.195 246 E C 0.543 177.183 176.600 0.066 0.000 1.029 246 E CA 0.375 56.839 56.400 0.107 0.000 0.865 246 E CB 0.179 29.926 29.700 0.079 0.000 0.833 246 E HN 0.365 nan 8.360 nan 0.000 0.510 247 N N -0.190 118.578 118.700 0.113 0.000 2.113 247 N HA -0.018 4.731 4.740 0.015 0.000 0.223 247 N C 1.163 176.736 175.510 0.106 0.000 1.310 247 N CA 0.215 53.329 53.050 0.107 0.000 0.896 247 N CB 0.385 38.981 38.487 0.182 0.000 1.097 247 N HN 0.330 nan 8.380 nan 0.000 0.507 248 H N 1.155 120.329 119.070 0.173 0.000 2.422 248 H HA 0.065 4.630 4.556 0.015 0.000 0.298 248 H C 1.471 176.861 175.328 0.104 0.000 1.098 248 H CA 1.397 57.550 56.048 0.175 0.000 1.315 248 H CB -0.057 29.807 29.762 0.169 0.000 1.382 248 H HN -0.040 nan 8.280 nan 0.000 0.523 249 K N -0.100 119.974 120.400 -0.545 0.000 2.504 249 K HA -0.058 4.271 4.320 0.015 0.000 0.195 249 K C 0.597 177.080 176.600 -0.196 0.000 1.036 249 K CA 0.862 56.983 56.287 -0.277 0.000 0.984 249 K CB 0.307 32.605 32.500 -0.337 0.000 0.788 249 K HN 0.515 nan 8.250 nan 0.000 0.488 250 D N -0.950 119.294 120.400 -0.260 0.000 2.388 250 D HA 0.012 4.661 4.640 0.015 0.000 0.208 250 D C -0.417 175.394 176.300 -0.815 0.000 1.035 250 D CA 0.617 54.286 54.000 -0.551 0.000 0.875 250 D CB 0.526 40.902 40.800 -0.706 0.000 0.984 250 D HN 0.039 nan 8.370 nan 0.000 0.508 251 Y N 0.537 120.848 120.300 0.018 0.000 2.373 251 Y HA 0.237 4.795 4.550 0.015 0.000 0.336 251 Y C 1.151 177.135 175.900 0.139 0.000 0.979 251 Y CA -0.672 57.453 58.100 0.042 0.000 1.080 251 Y CB 1.798 40.248 38.460 -0.018 0.000 1.190 251 Y HN -0.325 nan 8.280 nan 0.000 0.446 252 M N 2.359 122.153 119.600 0.323 0.000 2.106 252 M HA -0.235 4.254 4.480 0.015 0.000 0.259 252 M C 1.440 177.892 176.300 0.253 0.000 1.068 252 M CA 2.165 57.638 55.300 0.288 0.000 1.100 252 M CB -0.159 32.687 32.600 0.409 0.000 1.351 252 M HN 0.855 nan 8.290 nan 0.000 0.404 253 F N 0.948 121.007 119.950 0.182 0.000 2.102 253 F HA -0.238 4.297 4.527 0.014 0.000 0.298 253 F C 1.769 177.727 175.800 0.263 0.000 1.105 253 F CA 1.773 59.887 58.000 0.189 0.000 1.239 253 F CB -0.096 38.966 39.000 0.103 0.000 0.991 253 F HN 0.109 nan 8.300 nan 0.000 0.474 254 L N -0.296 121.263 121.223 0.561 0.000 2.109 254 L HA -0.150 4.199 4.340 0.015 0.000 0.207 254 L C 2.304 179.411 176.870 0.396 0.000 1.086 254 L CA 1.372 56.517 54.840 0.508 0.000 0.760 254 L CB -0.793 41.542 42.059 0.460 0.000 0.910 254 L HN 0.133 nan 8.230 nan 0.000 0.437 255 E N 0.148 120.544 120.200 0.327 0.000 2.110 255 E HA -0.205 4.153 4.350 0.015 0.000 0.193 255 E C 2.220 178.929 176.600 0.182 0.000 0.988 255 E CA 1.668 58.219 56.400 0.252 0.000 0.804 255 E CB -0.198 29.613 29.700 0.186 0.000 0.745 255 E HN 0.435 nan 8.360 nan 0.000 0.458 256 C N 0.221 119.602 119.300 0.135 0.000 2.457 256 C HA 0.011 4.479 4.460 0.015 0.000 0.278 256 C C 2.410 177.614 174.990 0.357 0.000 1.309 256 C CA -0.017 59.072 59.018 0.118 0.000 1.735 256 C CB -0.792 26.783 27.740 -0.275 0.000 1.992 256 C HN 0.467 nan 8.230 nan 0.000 0.493 257 I N 0.855 121.656 120.570 0.385 0.000 2.179 257 I HA -0.152 4.027 4.170 0.015 0.000 0.242 257 I C 2.457 178.759 176.117 0.308 0.000 1.088 257 I CA 1.450 62.981 61.300 0.385 0.000 1.357 257 I CB -1.509 36.783 38.000 0.486 0.000 1.051 257 I HN 0.267 nan 8.210 nan 0.000 0.409 258 L N 0.719 122.106 121.223 0.273 0.000 1.990 258 L HA -0.272 4.077 4.340 0.015 0.000 0.213 258 L C 2.498 179.433 176.870 0.109 0.000 1.072 258 L CA 1.896 56.824 54.840 0.147 0.000 0.755 258 L CB -1.127 40.943 42.059 0.017 0.000 0.889 258 L HN 0.139 nan 8.230 nan 0.000 0.432 259 F N 0.071 120.036 119.950 0.025 0.000 2.120 259 F HA -0.252 4.284 4.527 0.016 0.000 0.300 259 F C 2.272 178.092 175.800 0.033 0.000 1.095 259 F CA 1.887 59.893 58.000 0.011 0.000 1.249 259 F CB -0.296 38.722 39.000 0.030 0.000 0.995 259 F HN 0.103 nan 8.300 nan 0.000 0.480 260 I N -0.264 120.417 120.570 0.187 0.000 2.567 260 I HA -0.280 3.899 4.170 0.015 0.000 0.257 260 I C 2.317 178.383 176.117 -0.085 0.000 1.184 260 I CA 1.669 63.013 61.300 0.073 0.000 1.451 260 I CB -0.719 37.407 38.000 0.210 0.000 1.089 260 I HN 0.383 nan 8.210 nan 0.000 0.441 261 T N -2.680 111.810 114.554 -0.106 0.000 2.980 261 T HA 0.005 4.364 4.350 0.015 0.000 0.239 261 T C 1.648 176.233 174.700 -0.193 0.000 1.011 261 T CA 0.258 62.269 62.100 -0.148 0.000 1.171 261 T CB -0.236 68.537 68.868 -0.158 0.000 0.873 261 T HN 0.215 nan 8.240 nan 0.000 0.431 262 E N 0.706 120.797 120.200 -0.181 0.000 2.045 262 E HA -0.113 4.245 4.350 0.015 0.000 0.212 262 E C 1.110 177.506 176.600 -0.341 0.000 1.039 262 E CA 1.308 57.578 56.400 -0.217 0.000 0.860 262 E CB -0.194 29.397 29.700 -0.181 0.000 0.776 262 E HN 0.347 nan 8.360 nan 0.000 0.467 263 M N 0.856 120.096 119.600 -0.600 0.000 3.700 263 M HA 0.078 4.567 4.480 0.015 0.000 0.190 263 M C -0.735 175.252 176.300 -0.523 0.000 1.422 263 M CA 0.892 55.780 55.300 -0.687 0.000 1.646 263 M CB -0.666 31.145 32.600 -1.315 0.000 1.154 263 M HN -0.032 nan 8.290 nan 0.000 0.506 264 K N -0.180 119.972 120.400 -0.413 0.000 2.517 264 K HA 0.011 4.340 4.320 0.015 0.000 0.256 264 K C -0.276 176.057 176.600 -0.445 0.000 1.588 264 K CA -0.149 55.859 56.287 -0.464 0.000 0.828 264 K CB 0.175 32.354 32.500 -0.535 0.000 1.398 264 K HN 0.405 nan 8.250 nan 0.000 0.448 265 T N -0.270 114.097 114.554 -0.312 0.000 2.500 265 T HA 0.328 4.687 4.350 0.015 0.000 0.241 265 T C 0.699 175.293 174.700 -0.175 0.000 1.075 265 T CA 0.591 62.569 62.100 -0.203 0.000 1.323 265 T CB 0.050 68.825 68.868 -0.156 0.000 1.061 265 T HN 0.702 nan 8.240 nan 0.000 0.498 266 G N 3.604 112.379 108.800 -0.043 0.000 2.333 266 G HA2 0.329 4.298 3.960 0.015 0.000 0.330 266 G HA3 0.329 4.298 3.960 0.015 0.000 0.330 266 G C -3.074 171.998 174.900 0.287 0.000 1.465 266 G CA -0.757 44.427 45.100 0.140 0.000 0.996 266 G HN 0.428 nan 8.290 nan 0.000 0.655 267 P HA 0.398 nan 4.420 nan 0.000 0.262 267 P C 0.674 177.758 177.300 -0.359 0.000 1.339 267 P CA 0.897 64.046 63.100 0.081 0.000 0.706 267 P CB 0.180 32.020 31.700 0.234 0.000 1.424 268 F N -2.406 117.427 119.950 -0.196 0.000 2.009 268 F HA 0.404 4.939 4.527 0.014 0.000 0.228 268 F C 2.329 177.849 175.800 -0.467 0.000 1.168 268 F CA 0.500 58.331 58.000 -0.281 0.000 1.286 268 F CB -1.544 37.611 39.000 0.259 0.000 1.725 268 F HN 0.026 nan 8.300 nan 0.000 0.418 269 A N 0.348 122.875 122.820 -0.489 0.000 1.698 269 A HA -0.437 3.892 4.320 0.015 0.000 0.304 269 A C 1.910 179.278 177.584 -0.360 0.000 3.354 269 A CA 3.105 54.703 52.037 -0.731 0.000 0.884 269 A CB -1.558 16.985 19.000 -0.762 0.000 0.798 269 A HN 0.522 nan 8.150 nan 0.000 0.543 270 E N -1.379 118.666 120.200 -0.260 0.000 2.004 270 E HA -0.022 4.336 4.350 0.015 0.000 0.192 270 E C 1.745 178.299 176.600 -0.077 0.000 0.987 270 E CA 1.563 57.882 56.400 -0.135 0.000 0.822 270 E CB -0.396 29.264 29.700 -0.067 0.000 0.779 270 E HN 1.011 nan 8.360 nan 0.000 0.458 271 H N -1.474 117.563 119.070 -0.055 0.000 2.566 271 H HA 0.441 5.005 4.556 0.015 0.000 0.280 271 H C -0.837 174.479 175.328 -0.021 0.000 1.042 271 H CA 0.161 56.180 56.048 -0.048 0.000 1.168 271 H CB 0.076 29.791 29.762 -0.079 0.000 1.340 271 H HN -0.172 nan 8.280 nan 0.000 0.597 272 S N -0.127 115.466 115.700 -0.178 0.000 2.333 272 S HA 0.059 4.538 4.470 0.015 0.000 0.208 272 S C -0.186 174.476 174.600 0.102 0.000 0.911 272 S CA -0.796 57.400 58.200 -0.006 0.000 1.075 272 S CB 0.398 63.560 63.200 -0.064 0.000 1.293 272 S HN 0.572 nan 8.310 nan 0.000 0.396 273 N N 1.951 120.720 118.700 0.115 0.000 2.460 273 N HA -0.017 4.731 4.740 0.015 0.000 0.193 273 N C 1.710 177.364 175.510 0.240 0.000 1.080 273 N CA 0.272 53.401 53.050 0.132 0.000 0.869 273 N CB 0.234 38.744 38.487 0.038 0.000 1.201 273 N HN 0.353 nan 8.380 nan 0.000 0.457 274 Q N 0.763 120.689 119.800 0.211 0.000 2.167 274 Q HA -0.020 4.329 4.340 0.015 0.000 0.202 274 Q C 1.995 178.143 176.000 0.247 0.000 0.970 274 Q CA 0.834 56.763 55.803 0.210 0.000 0.855 274 Q CB -0.557 28.295 28.738 0.190 0.000 0.911 274 Q HN 0.443 nan 8.270 nan 0.000 0.438 275 L N -0.476 120.926 121.223 0.299 0.000 2.042 275 L HA -0.138 4.211 4.340 0.015 0.000 0.210 275 L C 2.461 179.557 176.870 0.376 0.000 1.076 275 L CA 1.290 56.375 54.840 0.409 0.000 0.749 275 L CB -0.566 41.836 42.059 0.571 0.000 0.893 275 L HN 0.322 nan 8.230 nan 0.000 0.432 276 W N 1.403 122.763 121.300 0.100 0.000 2.317 276 W HA -0.263 4.406 4.660 0.015 0.000 0.318 276 W C 2.469 178.950 176.519 -0.064 0.000 1.227 276 W CA 1.808 59.127 57.345 -0.044 0.000 1.269 276 W CB -0.261 29.188 29.460 -0.019 0.000 1.155 276 W HN 0.338 nan 8.180 nan 0.000 0.484 277 N N 0.537 119.353 118.700 0.192 0.000 2.084 277 N HA -0.201 4.548 4.740 0.015 0.000 0.190 277 N C 1.661 177.176 175.510 0.008 0.000 1.030 277 N CA 2.088 55.190 53.050 0.087 0.000 0.849 277 N CB -1.005 37.557 38.487 0.125 0.000 1.012 277 N HN 0.269 nan 8.380 nan 0.000 0.423 278 I N 1.363 121.983 120.570 0.083 0.000 2.208 278 I HA -0.265 3.914 4.170 0.015 0.000 0.245 278 I C 2.399 178.500 176.117 -0.027 0.000 1.097 278 I CA 1.330 62.700 61.300 0.116 0.000 1.363 278 I CB -0.494 37.684 38.000 0.296 0.000 1.051 278 I HN 0.168 nan 8.210 nan 0.000 0.413 279 S N 1.216 116.752 115.700 -0.274 0.000 2.469 279 S HA -0.067 4.412 4.470 0.015 0.000 0.238 279 S C 2.004 176.222 174.600 -0.637 0.000 0.998 279 S CA 0.785 58.471 58.200 -0.856 0.000 0.957 279 S CB -0.398 61.873 63.200 -1.550 0.000 0.764 279 S HN 0.417 nan 8.310 nan 0.000 0.514 280 A N 0.929 123.489 122.820 -0.434 0.000 2.169 280 A HA 0.423 4.751 4.320 0.015 0.000 0.212 280 A C 0.905 178.333 177.584 -0.262 0.000 1.153 280 A CA 0.030 51.862 52.037 -0.341 0.000 0.756 280 A CB -0.420 18.439 19.000 -0.235 0.000 0.813 280 A HN 0.399 nan 8.150 nan 0.000 0.471 281 V N 1.257 121.027 119.914 -0.239 0.000 2.655 281 V HA 0.030 4.159 4.120 0.015 0.000 0.300 281 V C -1.056 174.884 176.094 -0.256 0.000 1.044 281 V CA -0.570 61.616 62.300 -0.189 0.000 1.095 281 V CB 1.005 32.749 31.823 -0.132 0.000 0.952 281 V HN 0.305 nan 8.190 nan 0.000 0.485 282 P HA -0.112 nan 4.420 nan 0.000 0.216 282 P C 0.315 177.473 177.300 -0.236 0.000 1.154 282 P CA 1.444 64.427 63.100 -0.194 0.000 0.865 282 P CB 0.147 31.775 31.700 -0.120 0.000 0.789 283 S N -4.408 111.156 115.700 -0.226 0.000 2.651 283 S HA 0.275 4.754 4.470 0.015 0.000 0.279 283 S C -0.021 174.432 174.600 -0.246 0.000 1.148 283 S CA -0.937 57.126 58.200 -0.229 0.000 0.837 283 S CB 0.137 63.292 63.200 -0.075 0.000 1.138 283 S HN 0.002 nan 8.310 nan 0.000 0.478 284 W N 0.823 122.081 121.300 -0.070 0.000 2.402 284 W HA 0.004 4.675 4.660 0.018 0.000 0.286 284 W C 2.952 179.457 176.519 -0.023 0.000 1.221 284 W CA 1.273 58.572 57.345 -0.076 0.000 1.257 284 W CB -0.207 29.194 29.460 -0.098 0.000 1.120 284 W HN 0.795 nan 8.180 nan 0.000 0.551 285 S N 0.421 116.232 115.700 0.185 0.000 2.368 285 S HA -0.181 4.298 4.470 0.015 0.000 0.225 285 S C 2.045 176.703 174.600 0.096 0.000 1.030 285 S CA 1.300 59.578 58.200 0.129 0.000 0.999 285 S CB -0.202 63.050 63.200 0.086 0.000 0.844 285 S HN 0.021 nan 8.310 nan 0.000 0.459 286 K N 0.832 121.261 120.400 0.048 0.000 2.103 286 K HA 0.075 4.404 4.320 0.015 0.000 0.204 286 K C 2.148 178.782 176.600 0.056 0.000 1.052 286 K CA 0.860 57.167 56.287 0.034 0.000 0.945 286 K CB -0.951 31.541 32.500 -0.013 0.000 0.722 286 K HN 0.337 nan 8.250 nan 0.000 0.443 287 V N 2.589 122.530 119.914 0.046 0.000 2.287 287 V HA -0.276 3.852 4.120 0.015 0.000 0.248 287 V C 2.390 178.591 176.094 0.179 0.000 1.053 287 V CA 1.833 64.190 62.300 0.095 0.000 1.027 287 V CB -0.569 31.299 31.823 0.075 0.000 0.646 287 V HN 0.463 nan 8.190 nan 0.000 0.447 288 N N -0.196 118.625 118.700 0.201 0.000 2.043 288 N HA -0.240 4.509 4.740 0.015 0.000 0.193 288 N C 1.967 177.583 175.510 0.176 0.000 1.037 288 N CA 1.967 55.142 53.050 0.208 0.000 0.851 288 N CB -0.027 38.579 38.487 0.198 0.000 1.027 288 N HN 0.627 nan 8.380 nan 0.000 0.422 289 Q N -0.245 119.640 119.800 0.142 0.000 2.084 289 Q HA -0.081 4.268 4.340 0.015 0.000 0.202 289 Q C 2.220 178.309 176.000 0.147 0.000 0.978 289 Q CA 1.459 57.338 55.803 0.128 0.000 0.844 289 Q CB -0.366 28.430 28.738 0.096 0.000 0.898 289 Q HN 0.434 nan 8.270 nan 0.000 0.426 290 G N 1.280 110.167 108.800 0.145 0.000 2.421 290 G HA2 -0.222 3.746 3.960 0.015 0.000 0.216 290 G HA3 -0.222 3.746 3.960 0.015 0.000 0.216 290 G C 1.441 176.483 174.900 0.238 0.000 1.171 290 G CA 0.582 45.780 45.100 0.162 0.000 0.775 290 G HN 0.162 nan 8.290 nan 0.000 0.543 291 L N 0.061 121.446 121.223 0.270 0.000 2.083 291 L HA 0.002 4.350 4.340 0.015 0.000 0.209 291 L C 2.853 180.025 176.870 0.502 0.000 1.083 291 L CA 0.557 55.647 54.840 0.417 0.000 0.752 291 L CB -0.334 41.894 42.059 0.281 0.000 0.899 291 L HN 0.209 nan 8.230 nan 0.000 0.433 292 I N -0.513 120.250 120.570 0.322 0.000 2.179 292 I HA -0.285 3.894 4.170 0.015 0.000 0.242 292 I C 2.782 179.063 176.117 0.273 0.000 1.088 292 I CA 1.268 62.740 61.300 0.287 0.000 1.357 292 I CB -0.306 37.809 38.000 0.191 0.000 1.051 292 I HN 0.205 nan 8.210 nan 0.000 0.409 293 R N 0.118 120.749 120.500 0.218 0.000 2.081 293 R HA -0.194 4.155 4.340 0.015 0.000 0.235 293 R C 2.346 178.750 176.300 0.173 0.000 1.131 293 R CA 1.565 57.767 56.100 0.170 0.000 0.960 293 R CB -0.354 30.029 30.300 0.138 0.000 0.856 293 R HN 0.385 nan 8.270 nan 0.000 0.436 294 M N -0.385 119.355 119.600 0.234 0.000 2.132 294 M HA -0.211 4.278 4.480 0.015 0.000 0.263 294 M C 1.995 178.329 176.300 0.057 0.000 1.065 294 M CA 1.584 57.011 55.300 0.212 0.000 1.122 294 M CB -0.154 32.690 32.600 0.406 0.000 1.365 294 M HN 0.090 nan 8.290 nan 0.000 0.411 295 Y N 1.168 121.413 120.300 -0.091 0.000 2.145 295 Y HA -0.234 4.325 4.550 0.015 0.000 0.286 295 Y C 2.110 177.974 175.900 -0.061 0.000 1.145 295 Y CA 1.891 59.798 58.100 -0.321 0.000 1.148 295 Y CB -0.316 38.102 38.460 -0.069 0.000 0.981 295 Y HN 0.161 nan 8.280 nan 0.000 0.507 296 K N -0.130 120.320 120.400 0.084 0.000 1.985 296 K HA -0.133 4.196 4.320 0.015 0.000 0.210 296 K C 2.037 178.645 176.600 0.014 0.000 1.047 296 K CA 1.101 57.430 56.287 0.071 0.000 0.932 296 K CB -0.483 32.106 32.500 0.149 0.000 0.716 296 K HN 0.334 nan 8.250 nan 0.000 0.439 297 A N 1.664 124.501 122.820 0.028 0.000 3.187 297 A HA -0.135 4.194 4.320 0.015 0.000 0.172 297 A C 1.557 179.134 177.584 -0.011 0.000 1.530 297 A CA 0.907 52.953 52.037 0.015 0.000 0.741 297 A CB -0.922 18.101 19.000 0.039 0.000 1.079 297 A HN 0.305 nan 8.150 nan 0.000 0.486 298 E N -1.067 119.135 120.200 0.004 0.000 2.365 298 E HA -0.400 3.958 4.350 0.015 0.000 0.252 298 E C 2.081 178.644 176.600 -0.061 0.000 1.017 298 E CA 2.000 58.397 56.400 -0.005 0.000 1.051 298 E CB -1.030 28.687 29.700 0.029 0.000 0.978 298 E HN 0.669 nan 8.360 nan 0.000 0.523 299 C N 0.903 120.100 119.300 -0.171 0.000 2.393 299 C HA -0.165 4.304 4.460 0.015 0.000 0.276 299 C C 2.449 177.316 174.990 -0.204 0.000 1.215 299 C CA 1.031 59.912 59.018 -0.228 0.000 1.743 299 C CB -1.094 26.382 27.740 -0.439 0.000 2.044 299 C HN 0.344 nan 8.230 nan 0.000 0.464 300 L N 0.385 121.456 121.223 -0.253 0.000 2.693 300 L HA 0.110 4.459 4.340 0.015 0.000 0.242 300 L C 1.817 178.749 176.870 0.103 0.000 1.157 300 L CA 0.739 55.547 54.840 -0.053 0.000 0.929 300 L CB -0.641 41.459 42.059 0.068 0.000 1.103 300 L HN 0.540 nan 8.230 nan 0.000 0.430 301 E N -0.639 119.571 120.200 0.017 0.000 2.572 301 E HA 0.045 4.404 4.350 0.015 0.000 0.220 301 E C 0.221 176.848 176.600 0.045 0.000 0.945 301 E CA -0.187 56.244 56.400 0.052 0.000 1.070 301 E CB 0.846 30.564 29.700 0.030 0.000 1.090 301 E HN 0.001 nan 8.360 nan 0.000 0.506 302 K N 1.163 121.570 120.400 0.012 0.000 2.316 302 K HA 0.048 4.377 4.320 0.015 0.000 0.289 302 K C 0.435 177.057 176.600 0.037 0.000 1.070 302 K CA -0.272 56.038 56.287 0.038 0.000 0.928 302 K CB 0.055 32.566 32.500 0.017 0.000 1.039 302 K HN -0.126 nan 8.250 nan 0.000 0.480 303 F N 7.227 127.156 119.950 -0.035 0.000 2.091 303 F HA -0.081 4.456 4.527 0.015 0.000 0.299 303 F C -1.105 174.667 175.800 -0.047 0.000 1.103 303 F CA 1.198 59.172 58.000 -0.043 0.000 1.228 303 F CB -0.642 38.347 39.000 -0.018 0.000 0.984 303 F HN 0.641 nan 8.300 nan 0.000 0.477 304 P HA -0.140 nan 4.420 nan 0.000 0.219 304 P C 1.848 178.983 177.300 -0.276 0.000 1.146 304 P CA 1.549 64.490 63.100 -0.265 0.000 0.808 304 P CB 0.018 31.690 31.700 -0.046 0.000 0.779 305 V N -1.152 118.632 119.914 -0.216 0.000 2.374 305 V HA -0.120 4.009 4.120 0.015 0.000 0.241 305 V C 2.114 178.054 176.094 -0.257 0.000 1.034 305 V CA 1.291 63.473 62.300 -0.198 0.000 1.037 305 V CB -0.933 30.814 31.823 -0.128 0.000 0.682 305 V HN -0.052 nan 8.190 nan 0.000 0.463 306 I N 1.277 121.643 120.570 -0.341 0.000 2.493 306 I HA -0.232 3.947 4.170 0.015 0.000 0.254 306 I C 2.552 178.440 176.117 -0.382 0.000 1.160 306 I CA 1.358 62.361 61.300 -0.495 0.000 1.445 306 I CB -0.720 36.900 38.000 -0.634 0.000 1.086 306 I HN 0.511 nan 8.210 nan 0.000 0.433 307 Q N -0.313 119.214 119.800 -0.454 0.000 2.234 307 Q HA -0.276 4.073 4.340 0.015 0.000 0.206 307 Q C 2.001 177.857 176.000 -0.240 0.000 0.980 307 Q CA 2.051 57.597 55.803 -0.428 0.000 0.869 307 Q CB -1.071 27.165 28.738 -0.836 0.000 0.912 307 Q HN 0.602 nan 8.270 nan 0.000 0.436 308 H N -0.680 118.199 119.070 -0.318 0.000 2.462 308 H HA 0.136 4.701 4.556 0.014 0.000 0.292 308 H C -0.561 174.615 175.328 -0.253 0.000 1.049 308 H CA -0.102 55.785 56.048 -0.268 0.000 1.334 308 H CB -0.107 29.466 29.762 -0.315 0.000 1.404 308 H HN 0.302 nan 8.280 nan 0.000 0.544 309 F N 2.391 122.088 119.950 -0.422 0.000 2.543 309 F HA 0.129 4.664 4.527 0.014 0.000 0.375 309 F C 0.144 175.577 175.800 -0.611 0.000 1.075 309 F CA 0.243 57.899 58.000 -0.574 0.000 1.225 309 F CB 0.217 38.720 39.000 -0.829 0.000 1.099 309 F HN -0.023 nan 8.300 nan 0.000 0.561 310 K N 5.904 125.897 120.400 -0.677 0.000 2.156 310 K HA 0.498 4.827 4.320 0.015 0.000 0.250 310 K C -1.467 174.892 176.600 -0.401 0.000 0.955 310 K CA -0.678 55.370 56.287 -0.398 0.000 0.855 310 K CB 1.670 33.922 32.500 -0.412 0.000 1.101 310 K HN 0.417 nan 8.250 nan 0.000 0.434 311 F N -0.007 120.038 119.950 0.159 0.000 2.529 311 F HA 0.455 4.991 4.527 0.015 0.000 0.320 311 F C 0.761 176.653 175.800 0.152 0.000 1.118 311 F CA -0.675 57.471 58.000 0.244 0.000 0.915 311 F CB 2.077 41.207 39.000 0.217 0.000 1.161 311 F HN 0.668 nan 8.300 nan 0.000 0.445 312 G N 0.516 109.513 108.800 0.328 0.000 3.356 312 G HA2 0.334 4.303 3.960 0.015 0.000 0.178 312 G HA3 0.334 4.303 3.960 0.015 0.000 0.178 312 G C 0.540 175.578 174.900 0.229 0.000 1.130 312 G CA 0.158 45.396 45.100 0.229 0.000 0.800 312 G HN 0.563 nan 8.290 nan 0.000 0.669 313 S N -0.647 115.177 115.700 0.208 0.000 2.475 313 S HA 0.169 4.648 4.470 0.015 0.000 0.224 313 S C 2.326 177.029 174.600 0.172 0.000 1.042 313 S CA 0.252 58.555 58.200 0.171 0.000 0.935 313 S CB -0.229 63.038 63.200 0.113 0.000 0.801 313 S HN 0.256 nan 8.310 nan 0.000 0.509 314 L N 0.295 121.643 121.223 0.208 0.000 2.072 314 L HA 0.249 4.598 4.340 0.015 0.000 0.205 314 L C 0.521 177.465 176.870 0.124 0.000 1.079 314 L CA 0.971 55.906 54.840 0.159 0.000 0.752 314 L CB -0.242 41.908 42.059 0.151 0.000 0.906 314 L HN 0.265 nan 8.230 nan 0.000 0.436 315 L N 1.606 122.939 121.223 0.184 0.000 2.502 315 L HA 0.338 4.687 4.340 0.015 0.000 0.247 315 L C -2.353 174.713 176.870 0.326 0.000 1.180 315 L CA -1.639 53.332 54.840 0.219 0.000 0.956 315 L CB 1.068 43.278 42.059 0.251 0.000 1.282 315 L HN -0.135 nan 8.230 nan 0.000 0.470 316 P HA 0.092 nan 4.420 nan 0.000 0.278 316 P C 0.660 178.020 177.300 0.100 0.000 1.238 316 P CA -0.405 62.772 63.100 0.128 0.000 0.794 316 P CB 2.257 33.910 31.700 -0.078 0.000 0.955 317 I N 2.090 122.708 120.570 0.080 0.000 2.928 317 I HA -0.065 4.113 4.170 0.015 0.000 0.266 317 I C 1.171 177.231 176.117 -0.096 0.000 1.234 317 I CA 0.440 61.635 61.300 -0.174 0.000 1.483 317 I CB -1.289 36.493 38.000 -0.363 0.000 1.097 317 I HN 0.440 nan 8.210 nan 0.000 0.455 318 H N 0.697 119.779 119.070 0.021 0.000 2.948 318 H HA 0.264 4.829 4.556 0.015 0.000 0.351 318 H C -2.448 172.887 175.328 0.012 0.000 1.079 318 H CA -2.595 53.460 56.048 0.011 0.000 1.407 318 H CB -1.151 28.626 29.762 0.025 0.000 1.373 318 H HN 0.020 nan 8.280 nan 0.000 0.605 319 P HA -0.101 nan 4.420 nan 0.000 0.264 319 P C -0.065 177.380 177.300 0.242 0.000 1.179 319 P CA -0.057 63.138 63.100 0.157 0.000 0.763 319 P CB 0.416 32.173 31.700 0.096 0.000 0.806 320 V N 3.916 123.897 119.914 0.110 0.000 2.788 320 V HA 0.107 4.236 4.120 0.015 0.000 0.307 320 V C 0.155 176.317 176.094 0.113 0.000 1.069 320 V CA 0.846 63.206 62.300 0.101 0.000 1.173 320 V CB 0.161 32.011 31.823 0.045 0.000 0.925 320 V HN 0.772 nan 8.190 nan 0.000 0.492 321 T N 3.597 118.225 114.554 0.124 0.000 2.779 321 T HA 0.643 5.002 4.350 0.015 0.000 0.280 321 T C 0.030 174.759 174.700 0.050 0.000 0.987 321 T CA -0.017 62.129 62.100 0.078 0.000 0.966 321 T CB 1.321 70.234 68.868 0.076 0.000 0.933 321 T HN 1.129 nan 8.240 nan 0.000 0.442 322 S N 0.000 115.718 115.700 0.031 0.000 2.498 322 S HA 0.000 4.479 4.470 0.015 0.000 0.327 322 S CA 0.000 58.213 58.200 0.021 0.000 1.107 322 S CB 0.000 63.209 63.200 0.015 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517