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 2gig_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVX XXXXXXXXXX XXXXXFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.496 174.600 -0.174 0.000 1.055 2 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.278 63.200 0.130 0.000 0.593 3 F N 2.696 122.715 119.950 0.116 0.000 2.569 3 F HA 0.313 4.839 4.527 -0.000 0.000 0.295 3 F C 1.933 177.743 175.800 0.017 0.000 1.115 3 F CA -0.003 58.032 58.000 0.060 0.000 1.450 3 F CB -0.050 38.997 39.000 0.078 0.000 1.107 3 F HN 0.516 nan 8.300 nan 0.000 0.563 4 I N -0.101 120.558 120.570 0.149 0.000 2.333 4 I HA -0.148 4.022 4.170 -0.000 0.000 0.246 4 I C 2.373 178.384 176.117 -0.176 0.000 1.106 4 I CA 0.898 62.200 61.300 0.003 0.000 1.411 4 I CB -1.020 36.957 38.000 -0.037 0.000 1.082 4 I HN 0.021 nan 8.210 nan 0.000 0.420 5 K N 2.095 122.303 120.400 -0.320 0.000 2.052 5 K HA -0.186 4.134 4.320 -0.000 0.000 0.215 5 K C -0.641 175.905 176.600 -0.090 0.000 1.053 5 K CA 2.081 58.164 56.287 -0.341 0.000 0.934 5 K CB -1.632 30.774 32.500 -0.158 0.000 0.717 5 K HN 0.120 nan 8.250 nan 0.000 0.450 6 P HA -0.125 nan 4.420 nan 0.000 0.218 6 P C 0.809 178.136 177.300 0.044 0.000 1.146 6 P CA 1.566 64.680 63.100 0.023 0.000 0.813 6 P CB -0.140 31.582 31.700 0.037 0.000 0.778 7 I N -6.922 113.682 120.570 0.058 0.000 3.927 7 I HA 0.226 4.395 4.170 -0.000 0.000 0.332 7 I C 1.627 177.795 176.117 0.085 0.000 1.485 7 I CA -0.405 60.953 61.300 0.097 0.000 1.131 7 I CB -0.460 37.640 38.000 0.166 0.000 1.092 7 I HN -0.214 nan 8.210 nan 0.000 0.410 8 Y N 2.501 122.742 120.300 -0.098 0.000 2.165 8 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 8 Y C 2.535 178.382 175.900 -0.087 0.000 1.155 8 Y CA 1.844 59.858 58.100 -0.144 0.000 1.164 8 Y CB -0.120 38.206 38.460 -0.223 0.000 0.978 8 Y HN 0.256 nan 8.280 nan 0.000 0.513 9 Q N 0.408 120.085 119.800 -0.205 0.000 2.135 9 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 9 Q C 1.808 177.658 176.000 -0.249 0.000 0.981 9 Q CA 1.837 57.481 55.803 -0.265 0.000 0.856 9 Q CB -0.591 28.091 28.738 -0.094 0.000 0.902 9 Q HN 0.579 nan 8.270 nan 0.000 0.425 10 D N 0.223 120.536 120.400 -0.145 0.000 2.117 10 D HA -0.088 4.551 4.640 -0.000 0.000 0.197 10 D C 2.047 178.096 176.300 -0.420 0.000 0.987 10 D CA 0.760 54.684 54.000 -0.127 0.000 0.829 10 D CB -0.226 40.658 40.800 0.140 0.000 0.961 10 D HN 0.263 nan 8.370 nan 0.000 0.460 11 I N 0.602 120.886 120.570 -0.476 0.000 2.252 11 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 11 I C 2.098 177.939 176.117 -0.460 0.000 1.102 11 I CA 0.837 61.762 61.300 -0.625 0.000 1.385 11 I CB -0.265 37.562 38.000 -0.288 0.000 1.064 11 I HN -0.045 nan 8.210 nan 0.000 0.414 12 N N 0.658 119.059 118.700 -0.499 0.000 2.166 12 N HA -0.161 4.578 4.740 -0.000 0.000 0.186 12 N C 1.869 177.212 175.510 -0.277 0.000 1.019 12 N CA 1.595 54.390 53.050 -0.425 0.000 0.856 12 N CB 0.055 38.184 38.487 -0.596 0.000 0.993 12 N HN 0.120 nan 8.380 nan 0.000 0.426 13 S N -0.023 115.515 115.700 -0.269 0.000 2.356 13 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 13 S C 1.766 176.271 174.600 -0.157 0.000 1.032 13 S CA 1.351 59.444 58.200 -0.179 0.000 1.005 13 S CB -0.418 62.695 63.200 -0.145 0.000 0.867 13 S HN 0.611 nan 8.310 nan 0.000 0.449 14 I N -0.473 119.961 120.570 -0.227 0.000 3.001 14 I HA 0.107 4.276 4.170 -0.000 0.000 0.268 14 I C 1.546 177.601 176.117 -0.103 0.000 1.267 14 I CA 1.129 62.329 61.300 -0.167 0.000 1.472 14 I CB -0.434 37.416 38.000 -0.250 0.000 1.089 14 I HN 0.149 nan 8.210 nan 0.000 0.468 15 L N 0.134 121.283 121.223 -0.124 0.000 2.269 15 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 15 L C 1.168 178.016 176.870 -0.037 0.000 1.069 15 L CA 0.111 54.917 54.840 -0.056 0.000 0.804 15 L CB -0.054 41.950 42.059 -0.093 0.000 0.987 15 L HN 0.042 nan 8.230 nan 0.000 0.468 16 I N 1.585 122.115 120.570 -0.067 0.000 2.792 16 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 16 I C 1.181 177.296 176.117 -0.004 0.000 1.166 16 I CA 1.060 62.336 61.300 -0.041 0.000 1.375 16 I CB -0.204 37.763 38.000 -0.054 0.000 1.421 16 I HN 0.500 nan 8.210 nan 0.000 0.544 17 G N 4.285 113.104 108.800 0.031 0.000 2.253 17 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 17 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 17 G C 0.254 175.209 174.900 0.091 0.000 0.997 17 G CA -0.480 44.651 45.100 0.052 0.000 0.640 17 G HN 0.527 nan 8.290 nan 0.000 0.496 18 Q N 1.555 121.430 119.800 0.125 0.000 2.337 18 Q HA 0.585 4.924 4.340 -0.000 0.000 0.270 18 Q C 0.339 176.492 176.000 0.256 0.000 1.002 18 Q CA 1.293 57.202 55.803 0.177 0.000 0.888 18 Q CB 0.617 29.491 28.738 0.227 0.000 1.222 18 Q HN 0.970 nan 8.270 nan 0.000 0.400 19 K N 1.516 121.989 120.400 0.121 0.000 2.281 19 K HA 0.841 5.161 4.320 -0.000 0.000 0.242 19 K C -0.831 175.692 176.600 -0.129 0.000 0.971 19 K CA -0.120 56.195 56.287 0.046 0.000 0.834 19 K CB 1.308 33.827 32.500 0.032 0.000 1.181 19 K HN 0.848 nan 8.250 nan 0.000 0.435 38 E N 1.598 121.967 120.200 0.282 0.000 2.046 38 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 38 E C 2.231 178.961 176.600 0.216 0.000 0.982 38 E CA 1.482 58.017 56.400 0.225 0.000 0.800 38 E CB -0.217 29.590 29.700 0.178 0.000 0.756 38 E HN 0.392 nan 8.360 nan 0.000 0.449 39 K N 1.545 122.051 120.400 0.178 0.000 2.152 39 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 39 K C 1.981 178.716 176.600 0.225 0.000 1.048 39 K CA 1.290 57.695 56.287 0.196 0.000 0.933 39 K CB -1.173 31.404 32.500 0.128 0.000 0.721 39 K HN 0.066 nan 8.250 nan 0.000 0.447 40 L N 0.248 121.587 121.223 0.195 0.000 2.083 40 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 40 L C 2.553 179.552 176.870 0.214 0.000 1.083 40 L CA 1.000 55.953 54.840 0.188 0.000 0.752 40 L CB -0.283 41.892 42.059 0.194 0.000 0.899 40 L HN 0.246 nan 8.230 nan 0.000 0.433 41 V N -1.346 118.706 119.914 0.230 0.000 2.379 41 V HA -0.315 3.804 4.120 -0.000 0.000 0.245 41 V C 2.099 178.356 176.094 0.272 0.000 1.044 41 V CA 1.658 64.101 62.300 0.237 0.000 1.036 41 V CB -0.588 31.371 31.823 0.227 0.000 0.664 41 V HN 0.407 nan 8.190 nan 0.000 0.453 42 Y N 1.850 122.241 120.300 0.151 0.000 2.181 42 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 42 Y C 2.546 178.506 175.900 0.100 0.000 1.146 42 Y CA 2.648 60.818 58.100 0.117 0.000 1.164 42 Y CB -0.368 38.150 38.460 0.097 0.000 0.982 42 Y HN 0.182 nan 8.280 nan 0.000 0.515 43 K N 0.218 120.677 120.400 0.098 0.000 2.032 43 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 43 K C 1.955 178.537 176.600 -0.031 0.000 1.048 43 K CA 1.759 58.045 56.287 -0.001 0.000 0.927 43 K CB -1.891 30.671 32.500 0.103 0.000 0.712 43 K HN 0.578 nan 8.250 nan 0.000 0.441 44 F N 1.180 121.099 119.950 -0.052 0.000 2.171 44 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 44 F C 2.048 177.792 175.800 -0.093 0.000 1.090 44 F CA 1.352 59.321 58.000 -0.051 0.000 1.293 44 F CB -0.031 38.964 39.000 -0.008 0.000 1.013 44 F HN 0.103 nan 8.300 nan 0.000 0.486 45 L N -0.200 120.998 121.223 -0.042 0.000 2.056 45 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 45 L C 2.491 179.174 176.870 -0.313 0.000 1.078 45 L CA 1.084 55.835 54.840 -0.148 0.000 0.749 45 L CB -0.715 41.313 42.059 -0.052 0.000 0.901 45 L HN -0.016 nan 8.230 nan 0.000 0.433 46 K N 0.405 120.547 120.400 -0.430 0.000 2.148 46 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 46 K C 2.207 178.619 176.600 -0.315 0.000 1.050 46 K CA 1.662 57.695 56.287 -0.425 0.000 0.942 46 K CB -0.344 31.851 32.500 -0.508 0.000 0.724 46 K HN 0.446 nan 8.250 nan 0.000 0.446 47 E N 1.250 121.260 120.200 -0.317 0.000 2.216 47 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 47 E C 1.451 177.853 176.600 -0.331 0.000 0.988 47 E CA 0.881 57.109 56.400 -0.288 0.000 0.834 47 E CB -0.330 29.212 29.700 -0.263 0.000 0.772 47 E HN 0.352 nan 8.360 nan 0.000 0.479 48 N N -1.143 117.297 118.700 -0.433 0.000 2.227 48 N HA 0.210 4.950 4.740 -0.000 0.000 0.196 48 N C 0.447 175.804 175.510 -0.255 0.000 1.142 48 N CA 0.125 52.945 53.050 -0.384 0.000 0.887 48 N CB 1.337 39.466 38.487 -0.597 0.000 1.022 48 N HN 0.267 nan 8.380 nan 0.000 0.500 49 L N 0.619 121.694 121.223 -0.247 0.000 3.313 49 L HA 0.287 4.626 4.340 -0.000 0.000 0.320 49 L C 1.732 178.464 176.870 -0.229 0.000 1.304 49 L CA 0.008 54.730 54.840 -0.197 0.000 0.920 49 L CB 0.445 42.417 42.059 -0.144 0.000 1.357 49 L HN 0.003 nan 8.230 nan 0.000 0.602 50 S N 0.802 116.361 115.700 -0.236 0.000 2.378 50 S HA -0.334 4.136 4.470 -0.000 0.000 0.229 50 S C 1.683 176.121 174.600 -0.271 0.000 1.052 50 S CA 2.701 60.752 58.200 -0.249 0.000 1.084 50 S CB -0.610 62.469 63.200 -0.201 0.000 0.950 50 S HN 0.589 nan 8.310 nan 0.000 0.440 51 D N -0.344 119.924 120.400 -0.219 0.000 2.378 51 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 51 D C 1.569 177.737 176.300 -0.221 0.000 1.012 51 D CA 1.182 55.062 54.000 -0.201 0.000 0.905 51 D CB -0.188 40.529 40.800 -0.138 0.000 0.895 51 D HN 0.382 nan 8.370 nan 0.000 0.532 52 L N -0.776 120.287 121.223 -0.267 0.000 2.730 52 L HA 0.213 4.553 4.340 -0.000 0.000 0.236 52 L C 1.145 177.903 176.870 -0.185 0.000 1.061 52 L CA 0.508 55.215 54.840 -0.222 0.000 0.898 52 L CB 0.430 42.300 42.059 -0.315 0.000 1.270 52 L HN -0.013 nan 8.230 nan 0.000 0.500 53 T N 1.310 115.694 114.554 -0.284 0.000 2.779 53 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 53 T C -0.702 173.808 174.700 -0.317 0.000 0.938 53 T CA 0.430 62.413 62.100 -0.194 0.000 1.119 53 T CB 0.002 68.734 68.868 -0.226 0.000 0.891 53 T HN -0.203 nan 8.240 nan 0.000 0.526 54 F N 1.331 121.345 119.950 0.107 0.000 2.599 54 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 54 F C 0.250 176.114 175.800 0.106 0.000 1.076 54 F CA -1.378 56.690 58.000 0.113 0.000 0.937 54 F CB 1.915 40.977 39.000 0.105 0.000 1.282 54 F HN 0.186 nan 8.300 nan 0.000 0.460 55 K N 0.638 121.135 120.400 0.163 0.000 2.087 55 K HA 0.237 4.556 4.320 -0.000 0.000 0.255 55 K C 0.800 177.367 176.600 -0.056 0.000 0.988 55 K CA -0.273 55.971 56.287 -0.072 0.000 0.915 55 K CB 1.256 33.517 32.500 -0.399 0.000 1.043 55 K HN 0.681 nan 8.250 nan 0.000 0.457 56 Q N 1.432 121.228 119.800 -0.007 0.000 2.061 56 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 56 Q C 1.565 177.573 176.000 0.014 0.000 0.984 56 Q CA 2.034 57.846 55.803 0.015 0.000 0.846 56 Q CB -0.222 28.520 28.738 0.006 0.000 0.902 56 Q HN 0.761 nan 8.270 nan 0.000 0.421 57 Y N -1.038 119.284 120.300 0.037 0.000 2.274 57 Y HA -0.021 4.529 4.550 -0.000 0.000 0.290 57 Y C 2.106 178.091 175.900 0.141 0.000 1.145 57 Y CA 1.438 59.574 58.100 0.059 0.000 1.203 57 Y CB -1.199 37.319 38.460 0.097 0.000 0.984 57 Y HN 0.229 nan 8.280 nan 0.000 0.533 58 E N 0.819 120.711 120.200 -0.513 0.000 2.150 58 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 58 E C 1.895 178.481 176.600 -0.025 0.000 0.985 58 E CA 1.265 57.528 56.400 -0.227 0.000 0.814 58 E CB -1.337 28.221 29.700 -0.235 0.000 0.752 58 E HN 0.784 nan 8.360 nan 0.000 0.466 59 Y N 0.678 120.853 120.300 -0.208 0.000 2.200 59 Y HA 0.003 4.553 4.550 -0.000 0.000 0.290 59 Y C 2.174 177.821 175.900 -0.422 0.000 1.137 59 Y CA 1.629 59.445 58.100 -0.473 0.000 1.163 59 Y CB -0.123 38.042 38.460 -0.491 0.000 0.988 59 Y HN 0.180 nan 8.280 nan 0.000 0.518 60 L N -0.099 120.926 121.223 -0.331 0.000 2.005 60 L HA -0.260 4.080 4.340 -0.000 0.000 0.207 60 L C 2.250 178.749 176.870 -0.619 0.000 1.072 60 L CA 1.455 55.958 54.840 -0.562 0.000 0.744 60 L CB -0.778 41.097 42.059 -0.308 0.000 0.895 60 L HN 0.231 nan 8.230 nan 0.000 0.433 61 N N 0.100 118.744 118.700 -0.093 0.000 2.069 61 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 61 N C 1.535 176.985 175.510 -0.100 0.000 1.031 61 N CA 1.783 54.869 53.050 0.060 0.000 0.852 61 N CB -0.566 38.139 38.487 0.363 0.000 1.018 61 N HN 0.323 nan 8.380 nan 0.000 0.423 62 D N 0.831 121.135 120.400 -0.161 0.000 2.106 62 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 62 D C 2.009 178.115 176.300 -0.323 0.000 0.997 62 D CA 0.647 54.543 54.000 -0.173 0.000 0.834 62 D CB -0.365 40.325 40.800 -0.183 0.000 0.956 62 D HN 0.115 nan 8.370 nan 0.000 0.448 63 L N -0.417 120.420 121.223 -0.643 0.000 2.079 63 L HA -0.119 4.220 4.340 -0.000 0.000 0.210 63 L C 2.075 178.746 176.870 -0.331 0.000 1.081 63 L CA 1.618 56.075 54.840 -0.637 0.000 0.752 63 L CB -0.736 40.711 42.059 -1.020 0.000 0.896 63 L HN 0.002 nan 8.230 nan 0.000 0.433 64 F N -1.079 118.521 119.950 -0.584 0.000 2.234 64 F HA -0.029 4.498 4.527 -0.000 0.000 0.296 64 F C 2.462 178.048 175.800 -0.356 0.000 1.089 64 F CA 1.126 58.703 58.000 -0.705 0.000 1.343 64 F CB -1.063 36.939 39.000 -1.664 0.000 1.040 64 F HN 0.157 nan 8.300 nan 0.000 0.498 65 M N 0.078 119.703 119.600 0.041 0.000 2.446 65 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 65 M C 1.591 177.962 176.300 0.118 0.000 1.066 65 M CA 1.277 56.740 55.300 0.272 0.000 1.087 65 M CB -0.117 32.647 32.600 0.273 0.000 1.406 65 M HN -0.122 nan 8.290 nan 0.000 0.459 66 K N 0.369 120.782 120.400 0.022 0.000 2.400 66 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 66 K C -0.218 176.388 176.600 0.010 0.000 1.033 66 K CA 0.620 56.908 56.287 0.003 0.000 1.021 66 K CB -0.616 31.854 32.500 -0.050 0.000 0.808 66 K HN 0.631 nan 8.250 nan 0.000 0.505 67 N N 0.268 118.981 118.700 0.022 0.000 2.679 67 N HA 0.150 4.890 4.740 -0.000 0.000 0.302 67 N C -2.262 173.272 175.510 0.039 0.000 1.941 67 N CA -1.212 51.848 53.050 0.017 0.000 0.875 67 N CB 1.309 39.792 38.487 -0.006 0.000 1.278 67 N HN 0.091 nan 8.380 nan 0.000 0.490 68 P HA -0.197 nan 4.420 nan 0.000 0.223 68 P C 0.981 178.311 177.300 0.050 0.000 1.144 68 P CA 0.841 63.999 63.100 0.097 0.000 0.783 68 P CB 0.483 32.236 31.700 0.089 0.000 0.771 69 A N 1.297 124.132 122.820 0.025 0.000 1.825 69 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 69 A C 1.382 178.963 177.584 -0.006 0.000 1.206 69 A CA 1.087 53.129 52.037 0.008 0.000 0.609 69 A CB -1.618 17.384 19.000 0.003 0.000 0.851 69 A HN 0.310 nan 8.150 nan 0.000 0.445 70 I N -0.034 120.525 120.570 -0.018 0.000 2.598 70 I HA 0.431 4.601 4.170 -0.000 0.000 0.284 70 I C -0.057 176.019 176.117 -0.068 0.000 1.140 70 I CA -0.213 61.061 61.300 -0.043 0.000 1.420 70 I CB -0.183 37.788 38.000 -0.048 0.000 1.387 70 I HN 0.483 nan 8.210 nan 0.000 0.553 71 I N 2.705 123.231 120.570 -0.075 0.000 3.294 71 I HA 1.069 5.239 4.170 -0.000 0.000 0.311 71 I C 0.399 176.440 176.117 -0.126 0.000 1.111 71 I CA -1.067 60.181 61.300 -0.086 0.000 0.976 71 I CB 1.554 39.525 38.000 -0.048 0.000 1.260 71 I HN 1.105 nan 8.210 nan 0.000 0.474 72 G N 1.340 110.063 108.800 -0.129 0.000 2.716 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 72 G C -0.089 174.672 174.900 -0.231 0.000 1.337 72 G CA 0.434 45.424 45.100 -0.183 0.000 0.829 72 G HN 1.631 nan 8.290 nan 0.000 0.599 73 H N -0.931 117.999 119.070 -0.233 0.000 2.470 73 H HA 0.161 4.717 4.556 -0.000 0.000 0.289 73 H C 2.196 177.210 175.328 -0.523 0.000 1.033 73 H CA 2.048 57.833 56.048 -0.438 0.000 1.331 73 H CB -0.199 29.255 29.762 -0.515 0.000 1.414 73 H HN 0.660 nan 8.280 nan 0.000 0.545 74 E N 0.657 120.495 120.200 -0.603 0.000 2.072 74 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 74 E C 2.499 179.063 176.600 -0.060 0.000 0.985 74 E CA 1.222 57.477 56.400 -0.241 0.000 0.801 74 E CB -0.777 28.750 29.700 -0.289 0.000 0.750 74 E HN 0.752 nan 8.360 nan 0.000 0.452 75 A N 0.681 123.435 122.820 -0.109 0.000 1.872 75 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 75 A C 2.373 179.963 177.584 0.010 0.000 1.187 75 A CA 1.629 53.641 52.037 -0.041 0.000 0.614 75 A CB -0.568 18.386 19.000 -0.077 0.000 0.826 75 A HN 0.432 nan 8.150 nan 0.000 0.442 76 R N -1.671 118.796 120.500 -0.055 0.000 2.096 76 R HA -0.133 4.206 4.340 -0.000 0.000 0.235 76 R C 1.916 178.448 176.300 0.387 0.000 1.127 76 R CA 1.534 57.607 56.100 -0.045 0.000 0.968 76 R CB -0.457 29.556 30.300 -0.479 0.000 0.861 76 R HN 0.581 nan 8.270 nan 0.000 0.440 77 Y N 1.390 121.837 120.300 0.245 0.000 2.315 77 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 77 Y C 1.999 178.105 175.900 0.344 0.000 1.154 77 Y CA 0.863 59.177 58.100 0.356 0.000 1.229 77 Y CB -0.173 38.406 38.460 0.197 0.000 0.980 77 Y HN -0.095 nan 8.280 nan 0.000 0.540 78 K N 0.171 120.787 120.400 0.360 0.000 2.283 78 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 78 K C 2.088 178.813 176.600 0.208 0.000 1.048 78 K CA 0.503 56.927 56.287 0.229 0.000 0.948 78 K CB -0.609 31.972 32.500 0.135 0.000 0.742 78 K HN 0.382 nan 8.250 nan 0.000 0.458 79 L N -0.244 121.106 121.223 0.211 0.000 2.191 79 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 79 L C 2.041 178.914 176.870 0.005 0.000 1.103 79 L CA 1.101 55.982 54.840 0.068 0.000 0.769 79 L CB -0.572 41.492 42.059 0.007 0.000 0.908 79 L HN 0.008 nan 8.230 nan 0.000 0.438 80 F N -0.234 119.760 119.950 0.074 0.000 2.365 80 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 80 F C 1.307 177.118 175.800 0.018 0.000 1.090 80 F CA 0.520 58.529 58.000 0.016 0.000 1.408 80 F CB -0.843 38.124 39.000 -0.054 0.000 1.060 80 F HN 0.153 nan 8.300 nan 0.000 0.534 81 N N 0.795 119.619 118.700 0.205 0.000 2.686 81 N HA -0.256 4.484 4.740 -0.000 0.000 0.261 81 N C -0.820 174.755 175.510 0.110 0.000 1.001 81 N CA 0.903 54.031 53.050 0.131 0.000 0.764 81 N CB -0.767 37.784 38.487 0.105 0.000 0.898 81 N HN 0.192 nan 8.380 nan 0.000 0.544 82 S N -0.964 114.791 115.700 0.093 0.000 2.484 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.330 82 S C -2.391 172.199 174.600 -0.016 0.000 0.882 82 S CA -0.752 57.470 58.200 0.036 0.000 0.851 82 S CB 0.858 64.076 63.200 0.031 0.000 1.146 82 S HN -0.028 nan 8.310 nan 0.000 0.466 83 P HA -0.061 nan 4.420 nan 0.000 0.215 83 P C 1.506 178.750 177.300 -0.093 0.000 1.153 83 P CA 1.574 64.632 63.100 -0.070 0.000 0.853 83 P CB 0.052 31.713 31.700 -0.064 0.000 0.788 84 T N 0.168 114.677 114.554 -0.075 0.000 2.746 84 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 84 T C 1.679 176.279 174.700 -0.168 0.000 1.039 84 T CA 0.798 62.859 62.100 -0.065 0.000 1.142 84 T CB -0.831 68.048 68.868 0.019 0.000 0.866 84 T HN -0.010 nan 8.240 nan 0.000 0.444 85 L N 1.111 122.210 121.223 -0.207 0.000 2.056 85 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 85 L C 2.339 178.981 176.870 -0.382 0.000 1.078 85 L CA 1.506 56.148 54.840 -0.330 0.000 0.749 85 L CB -1.079 40.829 42.059 -0.252 0.000 0.901 85 L HN 0.260 nan 8.230 nan 0.000 0.433 86 L N -0.254 120.730 121.223 -0.399 0.000 2.012 86 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 86 L C 2.455 178.936 176.870 -0.649 0.000 1.073 86 L CA 1.971 56.326 54.840 -0.809 0.000 0.748 86 L CB -1.147 40.569 42.059 -0.571 0.000 0.891 86 L HN 0.243 nan 8.230 nan 0.000 0.431 87 F N -0.347 119.304 119.950 -0.499 0.000 2.126 87 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 87 F C 2.069 177.634 175.800 -0.392 0.000 1.096 87 F CA 1.920 59.679 58.000 -0.402 0.000 1.255 87 F CB -0.330 38.493 39.000 -0.295 0.000 0.997 87 F HN 0.095 nan 8.300 nan 0.000 0.479 88 L N -0.693 120.234 121.223 -0.494 0.000 2.179 88 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 88 L C 1.861 178.435 176.870 -0.493 0.000 1.096 88 L CA 0.798 55.303 54.840 -0.559 0.000 0.779 88 L CB -0.258 41.485 42.059 -0.527 0.000 0.922 88 L HN 0.208 nan 8.230 nan 0.000 0.443 89 L N -1.812 119.130 121.223 -0.470 0.000 2.672 89 L HA 0.164 4.504 4.340 -0.000 0.000 0.236 89 L C 1.179 177.853 176.870 -0.326 0.000 1.092 89 L CA -0.232 54.411 54.840 -0.327 0.000 0.887 89 L CB 0.190 42.159 42.059 -0.150 0.000 1.168 89 L HN 0.134 nan 8.230 nan 0.000 0.502 90 S N 0.026 115.378 115.700 -0.579 0.000 2.572 90 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 90 S C 0.993 175.423 174.600 -0.283 0.000 1.341 90 S CA -0.529 57.379 58.200 -0.488 0.000 1.043 90 S CB 1.094 63.782 63.200 -0.853 0.000 0.887 90 S HN 0.149 nan 8.310 nan 0.000 0.516 91 R N 1.152 121.569 120.500 -0.138 0.000 2.310 91 R HA 0.300 4.640 4.340 -0.000 0.000 0.202 91 R C 1.222 177.532 176.300 0.017 0.000 0.933 91 R CA 0.739 56.760 56.100 -0.132 0.000 1.054 91 R CB -0.769 29.353 30.300 -0.298 0.000 0.985 91 R HN 1.117 nan 8.270 nan 0.000 0.489 92 G N 0.687 109.550 108.800 0.104 0.000 2.587 92 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 92 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 92 G C 0.240 175.269 174.900 0.215 0.000 1.236 92 G CA -0.395 44.788 45.100 0.138 0.000 0.820 92 G HN 0.053 nan 8.290 nan 0.000 0.645 93 K N 0.601 121.037 120.400 0.059 0.000 1.991 93 K HA -0.016 4.304 4.320 -0.000 0.000 0.212 93 K C 3.109 179.681 176.600 -0.047 0.000 1.049 93 K CA 2.092 58.244 56.287 -0.225 0.000 0.932 93 K CB -0.273 31.909 32.500 -0.529 0.000 0.717 93 K HN 0.841 nan 8.250 nan 0.000 0.441 94 A N 1.751 124.580 122.820 0.015 0.000 1.873 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 94 A C 2.454 180.124 177.584 0.144 0.000 1.193 94 A CA 2.260 54.340 52.037 0.072 0.000 0.629 94 A CB -1.024 18.012 19.000 0.060 0.000 0.826 94 A HN 0.385 nan 8.150 nan 0.000 0.447 95 A N -1.379 121.561 122.820 0.199 0.000 1.940 95 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 95 A C 2.290 180.169 177.584 0.492 0.000 1.176 95 A CA 2.393 54.636 52.037 0.342 0.000 0.631 95 A CB -1.198 18.030 19.000 0.380 0.000 0.814 95 A HN 0.474 nan 8.150 nan 0.000 0.446 96 T N -0.823 113.997 114.554 0.445 0.000 2.812 96 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 96 T C 1.899 176.749 174.700 0.250 0.000 1.042 96 T CA 1.540 63.931 62.100 0.485 0.000 1.140 96 T CB -0.162 68.951 68.868 0.409 0.000 0.870 96 T HN 0.641 nan 8.240 nan 0.000 0.445 97 E N 1.941 122.246 120.200 0.174 0.000 2.051 97 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 97 E C 1.744 178.406 176.600 0.102 0.000 0.991 97 E CA 1.157 57.623 56.400 0.110 0.000 0.799 97 E CB -0.206 29.568 29.700 0.123 0.000 0.748 97 E HN 0.273 nan 8.360 nan 0.000 0.449 98 N N -0.224 118.550 118.700 0.124 0.000 2.521 98 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 98 N C -0.581 174.959 175.510 0.050 0.000 1.146 98 N CA 0.174 53.268 53.050 0.073 0.000 0.893 98 N CB -0.334 38.193 38.487 0.067 0.000 0.975 98 N HN 0.241 nan 8.380 nan 0.000 0.451 99 W N 2.614 123.872 121.300 -0.071 0.000 2.216 99 W HA 0.217 4.877 4.660 -0.000 0.000 0.326 99 W C 0.367 176.801 176.519 -0.141 0.000 1.319 99 W CA 0.035 57.268 57.345 -0.187 0.000 1.213 99 W CB 0.523 29.839 29.460 -0.241 0.000 1.171 99 W HN -0.039 nan 8.180 nan 0.000 0.557 100 S N 4.471 119.462 115.700 -1.181 0.000 2.615 100 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 100 S C 0.487 174.241 174.600 -1.410 0.000 1.161 100 S CA -0.403 57.154 58.200 -1.072 0.000 0.817 100 S CB 0.606 63.527 63.200 -0.464 0.000 1.131 100 S HN 0.942 nan 8.310 nan 0.000 0.467 101 I N -2.172 117.870 120.570 -0.881 0.000 2.567 101 I HA 0.160 4.330 4.170 -0.000 0.000 0.257 101 I C 2.070 177.962 176.117 -0.375 0.000 1.184 101 I CA 1.711 62.686 61.300 -0.542 0.000 1.451 101 I CB -1.120 36.740 38.000 -0.234 0.000 1.089 101 I HN 0.803 nan 8.210 nan 0.000 0.441 102 E N 1.806 121.795 120.200 -0.351 0.000 2.230 102 E HA -0.036 4.313 4.350 -0.000 0.000 0.192 102 E C 0.986 177.440 176.600 -0.244 0.000 0.987 102 E CA 0.738 57.000 56.400 -0.231 0.000 0.841 102 E CB -0.401 29.193 29.700 -0.178 0.000 0.783 102 E HN 0.734 nan 8.360 nan 0.000 0.481 103 N N 0.319 118.797 118.700 -0.370 0.000 2.776 103 N HA 0.341 5.081 4.740 -0.000 0.000 0.245 103 N C -0.864 174.356 175.510 -0.483 0.000 1.121 103 N CA -0.200 52.658 53.050 -0.320 0.000 0.852 103 N CB 0.443 38.777 38.487 -0.255 0.000 1.142 103 N HN 0.182 nan 8.380 nan 0.000 0.514 104 L N 2.218 123.266 121.223 -0.291 0.000 2.416 104 L HA 0.488 4.827 4.340 -0.000 0.000 0.262 104 L C 0.355 177.275 176.870 0.082 0.000 1.093 104 L CA -0.782 53.970 54.840 -0.147 0.000 0.801 104 L CB 0.779 42.871 42.059 0.054 0.000 1.191 104 L HN 0.297 nan 8.230 nan 0.000 0.459 105 F N 0.339 120.523 119.950 0.391 0.000 2.450 105 F HA 0.190 4.716 4.527 -0.000 0.000 0.339 105 F C 0.609 176.499 175.800 0.149 0.000 1.146 105 F CA -0.142 58.034 58.000 0.294 0.000 1.267 105 F CB 0.719 39.922 39.000 0.338 0.000 1.178 105 F HN 0.468 nan 8.300 nan 0.000 0.585 106 E N -0.459 119.853 120.200 0.188 0.000 2.369 106 E HA 0.126 4.476 4.350 -0.000 0.000 0.270 106 E C -1.261 175.076 176.600 -0.438 0.000 0.909 106 E CA -1.031 55.211 56.400 -0.262 0.000 0.775 106 E CB 1.963 31.579 29.700 -0.140 0.000 1.270 106 E HN 0.376 nan 8.360 nan 0.000 0.445 107 E N 0.861 120.534 120.200 -0.879 0.000 2.729 107 E HA 0.167 4.516 4.350 -0.000 0.000 0.246 107 E C -1.085 175.421 176.600 -0.157 0.000 0.984 107 E CA 0.341 56.477 56.400 -0.440 0.000 0.951 107 E CB -0.199 29.308 29.700 -0.321 0.000 0.914 107 E HN 0.443 nan 8.360 nan 0.000 0.509 108 K N 3.229 123.593 120.400 -0.061 0.000 2.502 108 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 108 K C 1.224 177.807 176.600 -0.029 0.000 0.947 108 K CA -0.089 56.172 56.287 -0.043 0.000 0.834 108 K CB 0.956 33.432 32.500 -0.040 0.000 1.112 108 K HN 0.660 nan 8.250 nan 0.000 0.427 109 Q N 0.931 120.715 119.800 -0.026 0.000 2.224 109 Q HA -0.312 4.028 4.340 -0.000 0.000 0.213 109 Q C 1.230 177.210 176.000 -0.033 0.000 0.998 109 Q CA 2.498 58.289 55.803 -0.021 0.000 0.895 109 Q CB -1.229 27.497 28.738 -0.019 0.000 0.926 109 Q HN 0.851 nan 8.270 nan 0.000 0.417 110 N N 1.319 119.990 118.700 -0.047 0.000 2.635 110 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 110 N C -0.628 174.827 175.510 -0.092 0.000 1.155 110 N CA 0.890 53.898 53.050 -0.070 0.000 0.927 110 N CB -0.226 38.216 38.487 -0.076 0.000 0.976 110 N HN 0.504 nan 8.380 nan 0.000 0.448 111 D N -0.303 120.054 120.400 -0.072 0.000 2.342 111 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 111 D C 0.984 177.234 176.300 -0.083 0.000 1.278 111 D CA 0.247 54.197 54.000 -0.083 0.000 0.910 111 D CB 0.587 41.369 40.800 -0.029 0.000 1.079 111 D HN 0.080 nan 8.370 nan 0.000 0.496 112 T N 1.551 116.029 114.554 -0.128 0.000 2.624 112 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 112 T C 0.891 175.539 174.700 -0.087 0.000 1.050 112 T CA 1.689 63.715 62.100 -0.124 0.000 1.163 112 T CB 0.044 68.800 68.868 -0.186 0.000 0.861 112 T HN 0.509 nan 8.240 nan 0.000 0.443 113 A N 1.145 123.914 122.820 -0.087 0.000 2.276 113 A HA 0.441 4.760 4.320 -0.000 0.000 0.316 113 A C 0.692 178.273 177.584 -0.005 0.000 1.229 113 A CA -0.724 51.281 52.037 -0.053 0.000 0.851 113 A CB 0.649 19.611 19.000 -0.064 0.000 1.165 113 A HN 0.115 nan 8.150 nan 0.000 0.513 114 D N 1.365 121.778 120.400 0.021 0.000 2.117 114 D HA 0.015 4.655 4.640 -0.000 0.000 0.198 114 D C 0.317 176.654 176.300 0.063 0.000 0.982 114 D CA 1.714 55.742 54.000 0.048 0.000 0.828 114 D CB 0.115 40.958 40.800 0.071 0.000 0.967 114 D HN 0.587 nan 8.370 nan 0.000 0.464 115 I N 0.630 121.255 120.570 0.092 0.000 2.582 115 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 115 I C -1.189 175.004 176.117 0.126 0.000 1.066 115 I CA -1.032 60.360 61.300 0.153 0.000 1.053 115 I CB 2.870 41.010 38.000 0.233 0.000 1.241 115 I HN -0.216 nan 8.210 nan 0.000 0.421 116 L N 7.588 128.901 121.223 0.150 0.000 2.325 116 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 116 L C -1.412 175.569 176.870 0.184 0.000 1.004 116 L CA -0.266 54.640 54.840 0.110 0.000 0.823 116 L CB 1.353 43.413 42.059 0.001 0.000 1.236 116 L HN 0.405 nan 8.230 nan 0.000 0.415 117 L N 6.193 127.523 121.223 0.179 0.000 2.298 117 L HA 0.714 5.054 4.340 -0.000 0.000 0.284 117 L C -0.540 176.416 176.870 0.142 0.000 1.013 117 L CA -0.498 54.450 54.840 0.181 0.000 0.824 117 L CB 1.787 44.016 42.059 0.284 0.000 1.221 117 L HN 0.428 nan 8.230 nan 0.000 0.418 118 V N 4.125 124.021 119.914 -0.029 0.000 2.656 118 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 118 V C -1.078 174.845 176.094 -0.284 0.000 1.051 118 V CA -0.416 61.740 62.300 -0.239 0.000 0.893 118 V CB 2.044 33.576 31.823 -0.484 0.000 0.999 118 V HN 0.825 nan 8.190 nan 0.000 0.426 119 K N 4.397 124.651 120.400 -0.243 0.000 2.588 119 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 119 K C -0.739 175.873 176.600 0.019 0.000 0.972 119 K CA -0.263 55.907 56.287 -0.194 0.000 0.821 119 K CB 1.307 33.514 32.500 -0.487 0.000 1.249 119 K HN 0.717 nan 8.250 nan 0.000 0.442 120 D N 3.994 124.391 120.400 -0.006 0.000 2.708 120 D HA -0.272 4.368 4.640 -0.000 0.000 0.236 120 D C 0.423 176.764 176.300 0.069 0.000 1.146 120 D CA 1.915 55.941 54.000 0.044 0.000 0.662 120 D CB -1.221 39.622 40.800 0.072 0.000 1.059 120 D HN 1.033 nan 8.370 nan 0.000 0.428 121 Q N -2.964 116.825 119.800 -0.017 0.000 2.374 121 Q HA -0.277 4.062 4.340 -0.000 0.000 0.218 121 Q C 0.073 176.097 176.000 0.041 0.000 0.691 121 Q CA 1.909 57.721 55.803 0.014 0.000 1.340 121 Q CB -2.642 26.184 28.738 0.146 0.000 1.498 121 Q HN 0.612 nan 8.270 nan 0.000 0.739 122 F N 0.301 120.171 119.950 -0.133 0.000 2.450 122 F HA 0.720 5.247 4.527 -0.000 0.000 0.332 122 F C -0.142 175.599 175.800 -0.099 0.000 1.093 122 F CA -1.772 56.256 58.000 0.047 0.000 1.003 122 F CB 1.308 40.394 39.000 0.142 0.000 1.151 122 F HN 0.187 nan 8.300 nan 0.000 0.474 123 Y N 3.085 122.970 120.300 -0.692 0.000 2.409 123 Y HA 0.385 4.935 4.550 -0.000 0.000 0.343 123 Y C -0.540 175.106 175.900 -0.423 0.000 0.973 123 Y CA -1.126 56.763 58.100 -0.353 0.000 1.064 123 Y CB 1.663 39.972 38.460 -0.252 0.000 1.207 123 Y HN 0.554 nan 8.280 nan 0.000 0.452 124 E N 3.032 123.294 120.200 0.104 0.000 2.145 124 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 124 E C -1.786 174.875 176.600 0.101 0.000 0.883 124 E CA -0.824 55.647 56.400 0.119 0.000 0.748 124 E CB 0.711 30.567 29.700 0.261 0.000 1.140 124 E HN 0.544 nan 8.360 nan 0.000 0.417 125 L N 5.383 126.626 121.223 0.034 0.000 2.295 125 L HA 0.265 4.604 4.340 -0.000 0.000 0.288 125 L C -0.520 176.301 176.870 -0.082 0.000 1.079 125 L CA -0.144 54.676 54.840 -0.034 0.000 0.830 125 L CB 0.656 42.663 42.059 -0.087 0.000 1.200 125 L HN 0.552 nan 8.230 nan 0.000 0.438 126 L N 3.912 125.123 121.223 -0.019 0.000 2.295 126 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 126 L C -0.514 176.343 176.870 -0.021 0.000 1.035 126 L CA 0.141 54.970 54.840 -0.017 0.000 0.806 126 L CB 1.337 43.466 42.059 0.117 0.000 1.214 126 L HN 0.464 nan 8.230 nan 0.000 0.426 127 D N 4.062 124.417 120.400 -0.074 0.000 2.408 127 D HA 0.319 4.958 4.640 -0.000 0.000 0.243 127 D C -1.354 175.044 176.300 0.163 0.000 1.075 127 D CA -0.232 53.799 54.000 0.052 0.000 0.832 127 D CB 2.013 42.876 40.800 0.105 0.000 1.162 127 D HN 0.317 nan 8.370 nan 0.000 0.515 128 V N 4.911 124.927 119.914 0.169 0.000 2.370 128 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 128 V C 0.292 176.500 176.094 0.190 0.000 1.029 128 V CA -0.528 61.890 62.300 0.198 0.000 0.870 128 V CB 1.409 33.349 31.823 0.196 0.000 0.984 128 V HN 0.368 nan 8.190 nan 0.000 0.451 129 K N 2.704 123.226 120.400 0.202 0.000 2.328 129 K HA 0.788 5.107 4.320 -0.000 0.000 0.246 129 K C -0.391 176.327 176.600 0.196 0.000 0.955 129 K CA -0.763 55.634 56.287 0.183 0.000 0.817 129 K CB 2.374 34.973 32.500 0.164 0.000 1.208 129 K HN 0.726 nan 8.250 nan 0.000 0.432 130 T N -1.109 113.581 114.554 0.225 0.000 2.912 130 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 130 T C -0.580 174.252 174.700 0.220 0.000 1.030 130 T CA -1.045 61.242 62.100 0.313 0.000 1.020 130 T CB 1.945 71.123 68.868 0.516 0.000 1.056 130 T HN 0.650 nan 8.240 nan 0.000 0.480 131 R N 1.653 122.166 120.500 0.021 0.000 2.522 131 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 131 R C -1.315 174.435 176.300 -0.918 0.000 1.074 131 R CA -0.655 55.285 56.100 -0.267 0.000 0.925 131 R CB 1.238 31.442 30.300 -0.161 0.000 1.205 131 R HN 0.722 nan 8.270 nan 0.000 0.436 132 N N 5.065 123.167 118.700 -0.998 0.000 2.402 132 N HA -0.015 4.725 4.740 -0.000 0.000 0.259 132 N C 0.684 175.805 175.510 -0.649 0.000 1.167 132 N CA -0.107 52.127 53.050 -1.359 0.000 0.949 132 N CB 0.705 38.673 38.487 -0.865 0.000 1.212 132 N HN 0.720 nan 8.380 nan 0.000 0.493 133 I N 2.778 123.016 120.570 -0.553 0.000 3.083 133 I HA -0.122 4.048 4.170 -0.000 0.000 0.273 133 I C 1.302 177.296 176.117 -0.205 0.000 1.297 133 I CA 0.907 62.024 61.300 -0.306 0.000 1.452 133 I CB -0.229 37.641 38.000 -0.217 0.000 1.078 133 I HN 0.609 nan 8.210 nan 0.000 0.484 134 S N -1.669 113.914 115.700 -0.196 0.000 2.568 134 S HA 0.075 4.545 4.470 -0.000 0.000 0.232 134 S C 1.116 175.666 174.600 -0.082 0.000 0.975 134 S CA -0.052 58.085 58.200 -0.105 0.000 0.949 134 S CB -0.473 62.693 63.200 -0.056 0.000 0.829 134 S HN 0.369 nan 8.310 nan 0.000 0.479 135 K N 0.295 120.631 120.400 -0.107 0.000 2.498 135 K HA 0.482 4.802 4.320 -0.000 0.000 0.207 135 K C 0.142 176.731 176.600 -0.019 0.000 1.033 135 K CA 0.144 56.401 56.287 -0.050 0.000 1.138 135 K CB -0.947 31.527 32.500 -0.044 0.000 0.860 135 K HN 0.799 nan 8.250 nan 0.000 0.490 136 S N -0.314 115.360 115.700 -0.042 0.000 3.153 136 S HA -0.118 4.351 4.470 -0.000 0.000 0.856 136 S C 0.174 174.784 174.600 0.017 0.000 1.042 136 S CA -0.015 58.169 58.200 -0.026 0.000 1.234 136 S CB -1.247 61.943 63.200 -0.017 0.000 0.879 136 S HN 1.935 nan 8.310 nan 0.000 0.260 137 A N 5.728 128.552 122.820 0.006 0.000 2.546 137 A HA 0.502 4.822 4.320 -0.000 0.000 0.243 137 A C 0.059 177.818 177.584 0.292 0.000 1.063 137 A CA 0.635 52.757 52.037 0.140 0.000 0.757 137 A CB -0.155 18.894 19.000 0.082 0.000 0.991 137 A HN 1.461 nan 8.150 nan 0.000 0.503 138 F N 2.739 122.881 119.950 0.320 0.000 3.361 138 F HA 0.449 4.976 4.527 -0.000 0.000 0.390 138 F C 0.536 176.293 175.800 -0.071 0.000 1.251 138 F CA -0.917 57.136 58.000 0.089 0.000 1.260 138 F CB 0.449 39.478 39.000 0.049 0.000 1.847 138 F HN 0.856 nan 8.300 nan 0.000 0.673 139 A N 6.771 129.604 122.820 0.021 0.000 2.561 139 A HA 0.259 4.579 4.320 -0.000 0.000 0.251 139 A C -2.331 175.071 177.584 -0.303 0.000 1.062 139 A CA -0.567 51.204 52.037 -0.444 0.000 0.761 139 A CB -0.529 18.324 19.000 -0.244 0.000 0.986 139 A HN 0.440 nan 8.150 nan 0.000 0.510 140 P HA 0.155 nan 4.420 nan 0.000 0.278 140 P C -0.697 176.431 177.300 -0.287 0.000 1.258 140 P CA -0.822 62.103 63.100 -0.291 0.000 0.811 140 P CB 0.661 32.229 31.700 -0.219 0.000 1.063 141 N N 0.967 119.530 118.700 -0.227 0.000 2.458 141 N HA 0.036 4.776 4.740 -0.000 0.000 0.258 141 N C 0.991 176.343 175.510 -0.263 0.000 1.219 141 N CA 0.054 52.980 53.050 -0.207 0.000 0.902 141 N CB 0.213 38.615 38.487 -0.141 0.000 1.076 141 N HN 0.316 nan 8.380 nan 0.000 0.455 142 I N 0.959 121.328 120.570 -0.334 0.000 3.366 142 I HA 0.347 4.517 4.170 -0.000 0.000 0.267 142 I C 0.800 176.809 176.117 -0.180 0.000 1.149 142 I CA 0.567 61.633 61.300 -0.389 0.000 1.436 142 I CB -0.046 37.442 38.000 -0.854 0.000 1.379 142 I HN 0.457 nan 8.210 nan 0.000 0.460 143 I N -0.561 119.923 120.570 -0.144 0.000 2.800 143 I HA 0.107 4.277 4.170 -0.000 0.000 0.294 143 I C -0.359 175.734 176.117 -0.041 0.000 1.538 143 I CA -0.336 60.926 61.300 -0.063 0.000 1.010 143 I CB 2.173 40.164 38.000 -0.015 0.000 1.381 143 I HN -0.064 nan 8.210 nan 0.000 0.462 144 S N 4.493 120.182 115.700 -0.019 0.000 2.544 144 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 144 S C 1.166 175.801 174.600 0.059 0.000 1.276 144 S CA 0.534 58.747 58.200 0.021 0.000 1.075 144 S CB 1.301 64.536 63.200 0.058 0.000 0.849 144 S HN 0.746 nan 8.310 nan 0.000 0.494 145 A N 5.261 128.133 122.820 0.085 0.000 2.015 145 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 145 A C 1.750 179.432 177.584 0.164 0.000 1.163 145 A CA 1.262 53.428 52.037 0.215 0.000 0.646 145 A CB -0.797 18.318 19.000 0.192 0.000 0.806 145 A HN 1.028 nan 8.150 nan 0.000 0.448 146 Y N 0.683 121.007 120.300 0.041 0.000 2.220 146 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 146 Y C 2.229 178.091 175.900 -0.063 0.000 1.129 146 Y CA 1.891 59.950 58.100 -0.068 0.000 1.161 146 Y CB -0.378 38.180 38.460 0.163 0.000 0.997 146 Y HN 0.328 nan 8.280 nan 0.000 0.522 147 K N -0.269 120.096 120.400 -0.058 0.000 2.097 147 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 147 K C 2.048 178.642 176.600 -0.009 0.000 1.049 147 K CA 1.545 57.791 56.287 -0.069 0.000 0.933 147 K CB -0.451 32.033 32.500 -0.027 0.000 0.717 147 K HN 0.368 nan 8.250 nan 0.000 0.442 148 L N 0.956 122.168 121.223 -0.019 0.000 2.093 148 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 148 L C 2.175 179.038 176.870 -0.011 0.000 1.085 148 L CA 1.912 56.736 54.840 -0.028 0.000 0.755 148 L CB -0.654 41.321 42.059 -0.141 0.000 0.904 148 L HN 0.244 nan 8.230 nan 0.000 0.435 149 A N -1.156 121.633 122.820 -0.053 0.000 1.898 149 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 149 A C 2.170 179.678 177.584 -0.127 0.000 1.181 149 A CA 1.685 53.667 52.037 -0.092 0.000 0.620 149 A CB -0.506 18.054 19.000 -0.733 0.000 0.819 149 A HN 0.633 nan 8.150 nan 0.000 0.442 150 Q N -0.896 118.752 119.800 -0.254 0.000 2.119 150 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 150 Q C 2.108 177.916 176.000 -0.321 0.000 0.972 150 Q CA 1.791 57.379 55.803 -0.359 0.000 0.847 150 Q CB -0.377 28.033 28.738 -0.547 0.000 0.903 150 Q HN 0.665 nan 8.270 nan 0.000 0.433 151 T N 0.220 114.722 114.554 -0.086 0.000 2.777 151 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 151 T C 2.034 176.786 174.700 0.088 0.000 1.040 151 T CA 1.104 63.238 62.100 0.057 0.000 1.141 151 T CB -0.351 68.651 68.868 0.223 0.000 0.868 151 T HN 0.379 nan 8.240 nan 0.000 0.444 152 C N 1.609 120.986 119.300 0.128 0.000 2.425 152 C HA 0.112 4.572 4.460 -0.000 0.000 0.277 152 C C 3.215 178.273 174.990 0.114 0.000 1.280 152 C CA 0.300 59.431 59.018 0.188 0.000 1.744 152 C CB -1.406 26.507 27.740 0.289 0.000 1.989 152 C HN 0.656 nan 8.230 nan 0.000 0.491 153 A N 0.657 123.494 122.820 0.029 0.000 1.902 153 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 153 A C 2.155 179.712 177.584 -0.046 0.000 1.181 153 A CA 1.579 53.611 52.037 -0.008 0.000 0.623 153 A CB -0.414 18.548 19.000 -0.063 0.000 0.818 153 A HN 0.700 nan 8.150 nan 0.000 0.443 154 K N -0.951 119.383 120.400 -0.110 0.000 2.097 154 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 154 K C 2.066 178.615 176.600 -0.085 0.000 1.050 154 K CA 1.421 57.630 56.287 -0.130 0.000 0.938 154 K CB -0.268 32.104 32.500 -0.213 0.000 0.718 154 K HN 0.489 nan 8.250 nan 0.000 0.442 155 M N 0.589 120.170 119.600 -0.031 0.000 2.086 155 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 155 M C 2.184 178.348 176.300 -0.227 0.000 1.067 155 M CA 1.692 56.934 55.300 -0.096 0.000 1.116 155 M CB -0.348 32.282 32.600 0.049 0.000 1.348 155 M HN 0.103 nan 8.290 nan 0.000 0.407 156 I N 0.020 120.609 120.570 0.033 0.000 2.179 156 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 156 I C 1.758 177.882 176.117 0.012 0.000 1.088 156 I CA 1.155 62.541 61.300 0.142 0.000 1.357 156 I CB -0.602 37.525 38.000 0.212 0.000 1.051 156 I HN 0.243 nan 8.210 nan 0.000 0.409 157 D N 0.733 121.119 120.400 -0.022 0.000 2.178 157 D HA -0.125 4.514 4.640 -0.000 0.000 0.201 157 D C 1.492 177.752 176.300 -0.067 0.000 0.980 157 D CA 1.095 55.075 54.000 -0.034 0.000 0.842 157 D CB -0.264 40.509 40.800 -0.045 0.000 0.948 157 D HN 0.355 nan 8.370 nan 0.000 0.472 158 N N -0.303 118.322 118.700 -0.124 0.000 2.205 158 N HA 0.007 4.746 4.740 -0.000 0.000 0.201 158 N C 0.454 175.830 175.510 -0.223 0.000 1.128 158 N CA 0.573 53.543 53.050 -0.134 0.000 0.867 158 N CB 0.873 39.292 38.487 -0.113 0.000 0.996 158 N HN 0.132 nan 8.380 nan 0.000 0.503 159 K N 1.405 121.578 120.400 -0.379 0.000 3.077 159 K HA -0.227 4.093 4.320 -0.000 0.000 0.264 159 K C -0.125 176.010 176.600 -0.775 0.000 1.008 159 K CA 1.439 57.325 56.287 -0.667 0.000 0.740 159 K CB -2.939 29.440 32.500 -0.202 0.000 1.273 159 K HN 0.550 nan 8.250 nan 0.000 0.477 160 E N -0.354 119.393 120.200 -0.755 0.000 2.079 160 E HA 0.457 4.806 4.350 -0.000 0.000 0.252 160 E C -0.183 176.158 176.600 -0.432 0.000 0.992 160 E CA -0.650 55.513 56.400 -0.395 0.000 0.829 160 E CB -0.021 29.590 29.700 -0.148 0.000 1.158 160 E HN 0.492 nan 8.360 nan 0.000 0.435 161 F N 0.932 120.865 119.950 -0.028 0.000 2.695 161 F HA 0.130 4.657 4.527 -0.000 0.000 0.303 161 F C 0.542 176.270 175.800 -0.120 0.000 1.091 161 F CA -0.434 57.505 58.000 -0.102 0.000 1.300 161 F CB 0.342 39.304 39.000 -0.064 0.000 1.071 161 F HN 0.272 nan 8.300 nan 0.000 0.578 162 D N -1.569 118.893 120.400 0.103 0.000 2.914 162 D HA 0.092 4.731 4.640 -0.000 0.000 0.349 162 D C 0.999 177.490 176.300 0.317 0.000 1.540 162 D CA 0.046 54.140 54.000 0.158 0.000 0.778 162 D CB -0.809 40.069 40.800 0.131 0.000 1.213 162 D HN 0.208 nan 8.370 nan 0.000 0.451 163 L N -0.071 121.260 121.223 0.181 0.000 2.202 163 L HA 0.341 4.681 4.340 -0.000 0.000 0.205 163 L C -0.437 176.472 176.870 0.065 0.000 1.083 163 L CA 0.732 55.723 54.840 0.251 0.000 0.790 163 L CB 0.140 42.364 42.059 0.276 0.000 0.942 163 L HN 0.231 nan 8.230 nan 0.000 0.452 164 F N -2.346 117.489 119.950 -0.191 0.000 2.713 164 F HA 0.620 5.147 4.527 -0.000 0.000 0.311 164 F C -1.723 174.032 175.800 -0.075 0.000 1.141 164 F CA -1.297 56.451 58.000 -0.419 0.000 0.939 164 F CB 0.857 39.737 39.000 -0.199 0.000 1.325 164 F HN -0.313 nan 8.300 nan 0.000 0.453 165 D N 1.400 121.818 120.400 0.030 0.000 2.490 165 D HA 0.585 5.225 4.640 -0.000 0.000 0.232 165 D C -0.994 175.379 176.300 0.120 0.000 1.053 165 D CA -0.202 53.909 54.000 0.186 0.000 0.914 165 D CB 3.047 43.967 40.800 0.200 0.000 1.431 165 D HN 0.638 nan 8.370 nan 0.000 0.483 166 I N 2.254 122.703 120.570 -0.202 0.000 2.420 166 I HA 0.253 4.423 4.170 -0.000 0.000 0.282 166 I C -0.538 175.247 176.117 -0.552 0.000 1.019 166 I CA -0.655 60.431 61.300 -0.356 0.000 1.130 166 I CB 0.859 38.607 38.000 -0.420 0.000 1.262 166 I HN 0.010 nan 8.210 nan 0.000 0.454 167 N N 5.198 123.569 118.700 -0.548 0.000 2.457 167 N HA 0.603 5.343 4.740 -0.000 0.000 0.290 167 N C -1.347 173.633 175.510 -0.884 0.000 1.232 167 N CA -0.625 52.051 53.050 -0.622 0.000 0.852 167 N CB 1.813 40.133 38.487 -0.280 0.000 1.313 167 N HN 0.253 nan 8.380 nan 0.000 0.522 168 Y N -0.276 119.853 120.300 -0.285 0.000 2.477 168 Y HA 0.543 5.093 4.550 -0.000 0.000 0.347 168 Y C -0.429 175.441 175.900 -0.049 0.000 0.981 168 Y CA -0.804 57.239 58.100 -0.096 0.000 1.033 168 Y CB 2.180 40.628 38.460 -0.019 0.000 1.245 168 Y HN 0.214 nan 8.280 nan 0.000 0.455 169 L N 2.775 124.167 121.223 0.282 0.000 2.362 169 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 169 L C -1.122 175.904 176.870 0.260 0.000 0.998 169 L CA -0.532 54.507 54.840 0.331 0.000 0.820 169 L CB 1.904 44.181 42.059 0.362 0.000 1.270 169 L HN 0.813 nan 8.230 nan 0.000 0.415 170 E N 3.752 124.088 120.200 0.227 0.000 2.199 170 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 170 E C -1.794 174.888 176.600 0.136 0.000 0.882 170 E CA -0.701 55.804 56.400 0.175 0.000 0.759 170 E CB 2.206 31.996 29.700 0.149 0.000 1.148 170 E HN 0.405 nan 8.360 nan 0.000 0.412 171 V N 4.809 124.786 119.914 0.105 0.000 2.334 171 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 171 V C -0.584 175.511 176.094 0.002 0.000 1.016 171 V CA -0.883 61.429 62.300 0.020 0.000 0.832 171 V CB 1.370 33.166 31.823 -0.045 0.000 0.999 171 V HN 0.709 nan 8.190 nan 0.000 0.439 172 D N 5.806 126.173 120.400 -0.054 0.000 2.210 172 D HA 0.422 5.062 4.640 -0.000 0.000 0.249 172 D C -0.240 176.023 176.300 -0.062 0.000 1.078 172 D CA 0.007 53.937 54.000 -0.117 0.000 0.875 172 D CB 1.673 42.409 40.800 -0.107 0.000 1.175 172 D HN 0.669 nan 8.370 nan 0.000 0.440 173 W N 0.642 121.887 121.300 -0.091 0.000 3.039 173 W HA 0.589 5.248 4.660 -0.000 0.000 0.354 173 W C -0.850 175.691 176.519 0.036 0.000 1.206 173 W CA -0.963 56.361 57.345 -0.035 0.000 1.134 173 W CB 0.950 30.441 29.460 0.050 0.000 1.493 173 W HN 0.367 nan 8.180 nan 0.000 0.591 174 E N -0.777 119.775 120.200 0.587 0.000 2.437 174 E HA 0.616 4.966 4.350 -0.000 0.000 0.280 174 E C -1.210 175.695 176.600 0.509 0.000 1.044 174 E CA -1.091 55.549 56.400 0.400 0.000 0.826 174 E CB 1.488 31.275 29.700 0.146 0.000 1.358 174 E HN 0.635 nan 8.360 nan 0.000 0.459 175 L N 0.913 122.351 121.223 0.358 0.000 2.371 175 L HA 0.680 5.019 4.340 -0.000 0.000 0.272 175 L C -0.342 176.622 176.870 0.157 0.000 1.124 175 L CA -0.557 54.435 54.840 0.253 0.000 0.816 175 L CB -0.009 42.173 42.059 0.206 0.000 1.129 175 L HN 0.671 nan 8.230 nan 0.000 0.448 176 N N 1.503 120.273 118.700 0.116 0.000 2.751 176 N HA 0.547 5.287 4.740 -0.000 0.000 0.238 176 N C 0.323 175.865 175.510 0.054 0.000 1.351 176 N CA 0.883 53.982 53.050 0.081 0.000 0.751 176 N CB 1.323 39.861 38.487 0.085 0.000 1.342 176 N HN 1.585 nan 8.380 nan 0.000 0.540 177 G N 1.035 109.863 108.800 0.046 0.000 2.536 177 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.277 177 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.277 177 G C 0.504 175.417 174.900 0.022 0.000 1.155 177 G CA 0.538 45.656 45.100 0.030 0.000 0.960 177 G HN 0.619 nan 8.290 nan 0.000 0.544 178 E N 0.930 121.134 120.200 0.007 0.000 2.451 178 E HA 0.522 4.872 4.350 -0.000 0.000 0.194 178 E C 0.739 177.321 176.600 -0.031 0.000 1.027 178 E CA 1.794 58.188 56.400 -0.010 0.000 0.914 178 E CB -0.517 29.174 29.700 -0.015 0.000 1.054 178 E HN 1.876 nan 8.360 nan 0.000 0.461 179 D N 0.118 120.508 120.400 -0.017 0.000 2.646 179 D HA 0.626 5.266 4.640 -0.000 0.000 0.245 179 D C -0.603 175.694 176.300 -0.004 0.000 1.099 179 D CA -0.664 53.313 54.000 -0.037 0.000 0.849 179 D CB 1.373 42.161 40.800 -0.020 0.000 1.448 179 D HN 0.128 nan 8.370 nan 0.000 0.489 180 L N 1.365 122.547 121.223 -0.068 0.000 2.264 180 L HA 0.572 4.912 4.340 -0.000 0.000 0.289 180 L C 0.325 177.332 176.870 0.228 0.000 1.044 180 L CA -1.078 53.778 54.840 0.027 0.000 0.807 180 L CB 1.369 43.224 42.059 -0.339 0.000 1.192 180 L HN 0.456 nan 8.230 nan 0.000 0.425 181 V N 4.057 124.179 119.914 0.348 0.000 2.384 181 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 181 V C -0.058 176.241 176.094 0.342 0.000 1.020 181 V CA -0.808 61.705 62.300 0.355 0.000 0.850 181 V CB 1.514 33.455 31.823 0.196 0.000 0.987 181 V HN 0.993 nan 8.190 nan 0.000 0.436 182 C N 6.382 125.836 119.300 0.257 0.000 2.634 182 C HA 0.334 4.794 4.460 -0.000 0.000 0.418 182 C C 1.359 176.361 174.990 0.019 0.000 1.373 182 C CA 0.517 59.494 59.018 -0.069 0.000 1.756 182 C CB -0.121 27.456 27.740 -0.273 0.000 2.589 182 C HN 0.831 nan 8.230 nan 0.000 0.602 183 V N 4.711 124.625 119.914 0.001 0.000 3.548 183 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 183 V C 0.640 176.725 176.094 -0.016 0.000 1.446 183 V CA 0.792 63.095 62.300 0.006 0.000 1.023 183 V CB -0.069 31.765 31.823 0.017 0.000 0.820 183 V HN 0.962 nan 8.190 nan 0.000 0.438 184 S N -0.570 115.111 115.700 -0.032 0.000 2.627 184 S HA 0.599 5.069 4.470 -0.000 0.000 0.268 184 S C -0.979 173.617 174.600 -0.006 0.000 1.130 184 S CA 0.335 58.524 58.200 -0.018 0.000 0.819 184 S CB 1.983 65.178 63.200 -0.009 0.000 1.100 184 S HN 0.540 nan 8.310 nan 0.000 0.465 185 T N -0.509 114.074 114.554 0.048 0.000 2.843 185 T HA 0.855 5.204 4.350 -0.000 0.000 0.302 185 T C -1.231 173.609 174.700 0.234 0.000 1.232 185 T CA -0.545 61.630 62.100 0.126 0.000 1.009 185 T CB 1.588 70.538 68.868 0.137 0.000 1.254 185 T HN 0.622 nan 8.240 nan 0.000 0.504 186 S N 0.530 116.386 115.700 0.260 0.000 2.541 186 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 186 S C -1.923 172.779 174.600 0.169 0.000 1.133 186 S CA -0.785 57.538 58.200 0.204 0.000 0.876 186 S CB 1.523 64.785 63.200 0.103 0.000 1.105 186 S HN 0.796 nan 8.310 nan 0.000 0.470 187 F N 2.001 121.821 119.950 -0.218 0.000 2.547 187 F HA 0.821 5.348 4.527 -0.000 0.000 0.316 187 F C -0.626 175.067 175.800 -0.180 0.000 1.121 187 F CA -0.260 57.566 58.000 -0.290 0.000 0.911 187 F CB 1.188 39.724 39.000 -0.772 0.000 1.179 187 F HN 0.773 nan 8.300 nan 0.000 0.443 188 A N 4.464 126.775 122.820 -0.848 0.000 2.572 188 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 188 A C -1.710 175.476 177.584 -0.664 0.000 1.072 188 A CA -0.811 50.877 52.037 -0.581 0.000 0.691 188 A CB 1.592 20.413 19.000 -0.299 0.000 1.291 188 A HN 0.724 nan 8.150 nan 0.000 0.404 189 E N 1.114 121.069 120.200 -0.407 0.000 2.165 189 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 189 E C 0.401 176.859 176.600 -0.237 0.000 0.889 189 E CA -0.801 55.411 56.400 -0.314 0.000 0.756 189 E CB 2.085 31.671 29.700 -0.190 0.000 1.131 189 E HN 0.582 nan 8.360 nan 0.000 0.411 190 L N 3.143 124.194 121.223 -0.288 0.000 2.013 190 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 190 L C 1.328 177.899 176.870 -0.498 0.000 1.073 190 L CA 1.958 56.590 54.840 -0.348 0.000 0.753 190 L CB -0.322 41.408 42.059 -0.549 0.000 0.890 190 L HN 0.638 nan 8.230 nan 0.000 0.432 191 F N -0.852 118.764 119.950 -0.557 0.000 2.816 191 F HA -0.015 4.512 4.527 -0.000 0.000 0.302 191 F C 1.895 177.433 175.800 -0.436 0.000 1.178 191 F CA 0.154 57.551 58.000 -1.006 0.000 1.421 191 F CB -0.226 38.229 39.000 -0.909 0.000 1.114 191 F HN 0.065 nan 8.300 nan 0.000 0.573 192 K N -0.014 120.389 120.400 0.004 0.000 2.358 192 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 192 K C 0.738 177.487 176.600 0.249 0.000 1.030 192 K CA 0.008 56.398 56.287 0.170 0.000 1.097 192 K CB 0.446 32.991 32.500 0.075 0.000 0.862 192 K HN 0.107 nan 8.250 nan 0.000 0.534 193 S N 0.824 116.672 115.700 0.246 0.000 2.585 193 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 193 S C -0.161 174.631 174.600 0.320 0.000 1.241 193 S CA -0.884 57.453 58.200 0.227 0.000 1.041 193 S CB 1.738 65.000 63.200 0.102 0.000 0.987 193 S HN 0.018 nan 8.310 nan 0.000 0.512 194 E N 2.535 122.850 120.200 0.192 0.000 2.328 194 E HA 0.255 4.605 4.350 -0.000 0.000 0.265 194 E C -1.911 174.636 176.600 -0.089 0.000 1.057 194 E CA -2.111 54.359 56.400 0.117 0.000 0.916 194 E CB 0.609 30.371 29.700 0.103 0.000 0.993 194 E HN 0.369 nan 8.360 nan 0.000 0.446 195 P HA -0.238 nan 4.420 nan 0.000 0.216 195 P C 1.006 177.986 177.300 -0.534 0.000 1.154 195 P CA 1.930 64.742 63.100 -0.481 0.000 0.865 195 P CB 0.069 31.310 31.700 -0.766 0.000 0.789 196 S N -1.085 114.315 115.700 -0.500 0.000 2.469 196 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 196 S C 1.509 175.828 174.600 -0.468 0.000 0.998 196 S CA 0.906 58.700 58.200 -0.676 0.000 0.957 196 S CB -0.879 62.185 63.200 -0.226 0.000 0.764 196 S HN 0.154 nan 8.310 nan 0.000 0.514 197 E N 0.809 120.868 120.200 -0.236 0.000 2.479 197 E HA 0.255 4.604 4.350 -0.000 0.000 0.193 197 E C -0.039 176.578 176.600 0.029 0.000 1.049 197 E CA -0.055 56.312 56.400 -0.056 0.000 0.870 197 E CB 0.014 29.707 29.700 -0.011 0.000 0.944 197 E HN 0.597 nan 8.360 nan 0.000 0.492 198 L N 1.737 122.961 121.223 0.003 0.000 2.313 198 L HA 0.129 4.469 4.340 -0.000 0.000 0.282 198 L C -0.020 177.055 176.870 0.342 0.000 1.092 198 L CA -0.588 54.384 54.840 0.219 0.000 0.831 198 L CB 0.062 42.302 42.059 0.300 0.000 1.159 198 L HN 0.015 nan 8.230 nan 0.000 0.442 199 Y N 5.232 125.659 120.300 0.213 0.000 2.486 199 Y HA 0.308 4.858 4.550 -0.000 0.000 0.348 199 Y C 0.122 176.088 175.900 0.109 0.000 1.000 199 Y CA -0.299 57.903 58.100 0.169 0.000 1.253 199 Y CB 0.322 38.856 38.460 0.123 0.000 1.140 199 Y HN 0.368 nan 8.280 nan 0.000 0.526 200 I N 6.877 127.160 120.570 -0.480 0.000 2.297 200 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 200 I C -0.039 175.581 176.117 -0.830 0.000 1.033 200 I CA -0.452 60.509 61.300 -0.566 0.000 1.253 200 I CB 0.507 38.110 38.000 -0.661 0.000 1.396 200 I HN 0.592 nan 8.210 nan 0.000 0.476 201 N N 6.619 125.032 118.700 -0.478 0.000 2.645 201 N HA 0.075 4.815 4.740 -0.000 0.000 0.233 201 N C 0.485 175.888 175.510 -0.178 0.000 1.058 201 N CA -0.270 52.669 53.050 -0.184 0.000 0.942 201 N CB 0.478 39.052 38.487 0.146 0.000 1.210 201 N HN 0.490 nan 8.380 nan 0.000 0.512 202 W N 3.008 124.278 121.300 -0.049 0.000 2.335 202 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 202 W C 2.249 178.784 176.519 0.026 0.000 1.213 202 W CA 1.549 58.884 57.345 -0.017 0.000 1.274 202 W CB -0.428 29.006 29.460 -0.042 0.000 1.148 202 W HN 0.668 nan 8.180 nan 0.000 0.498 203 A N 0.328 123.303 122.820 0.258 0.000 1.933 203 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 203 A C 1.667 179.314 177.584 0.104 0.000 1.175 203 A CA 1.408 53.552 52.037 0.178 0.000 0.628 203 A CB -1.134 17.981 19.000 0.192 0.000 0.814 203 A HN 0.123 nan 8.150 nan 0.000 0.444 204 A N -0.897 121.972 122.820 0.082 0.000 3.063 204 A HA 0.532 4.852 4.320 -0.000 0.000 0.263 204 A C 1.116 178.701 177.584 0.001 0.000 1.736 204 A CA 0.579 52.636 52.037 0.033 0.000 1.408 204 A CB -1.688 17.327 19.000 0.026 0.000 1.108 204 A HN 2.061 nan 8.150 nan 0.000 0.621 205 A N 1.343 124.174 122.820 0.018 0.000 2.783 205 A HA -0.236 4.084 4.320 -0.000 0.000 0.292 205 A C 1.089 178.670 177.584 -0.005 0.000 1.495 205 A CA 1.164 53.210 52.037 0.015 0.000 0.787 205 A CB -2.549 16.451 19.000 -0.000 0.000 1.017 205 A HN 1.806 nan 8.150 nan 0.000 0.516 206 M N -2.548 117.030 119.600 -0.038 0.000 2.436 206 M HA -0.231 4.249 4.480 -0.000 0.000 0.197 206 M C 0.067 176.238 176.300 -0.215 0.000 0.442 206 M CA 1.510 56.680 55.300 -0.216 0.000 0.473 206 M CB -1.571 30.965 32.600 -0.107 0.000 1.685 206 M HN 0.705 nan 8.290 nan 0.000 0.835 207 Q N 0.789 120.501 119.800 -0.147 0.000 2.261 207 Q HA 0.519 4.859 4.340 -0.000 0.000 0.252 207 Q C 0.191 176.116 176.000 -0.124 0.000 0.915 207 Q CA -0.253 55.481 55.803 -0.114 0.000 0.915 207 Q CB 1.528 30.209 28.738 -0.095 0.000 1.204 207 Q HN 0.498 nan 8.270 nan 0.000 0.421 208 I N 2.521 123.038 120.570 -0.088 0.000 2.588 208 I HA -0.029 4.141 4.170 -0.000 0.000 0.283 208 I C 0.407 176.443 176.117 -0.135 0.000 1.119 208 I CA 0.427 61.709 61.300 -0.030 0.000 1.419 208 I CB 0.414 38.456 38.000 0.069 0.000 1.394 208 I HN 0.316 nan 8.210 nan 0.000 0.562 209 Q N 6.872 126.662 119.800 -0.017 0.000 2.356 209 Q HA 0.705 5.044 4.340 -0.000 0.000 0.270 209 Q C -1.332 174.635 176.000 -0.055 0.000 1.058 209 Q CA -0.668 55.049 55.803 -0.144 0.000 0.802 209 Q CB 2.770 31.515 28.738 0.012 0.000 1.303 209 Q HN 0.531 nan 8.270 nan 0.000 0.444 210 F N -2.282 117.579 119.950 -0.148 0.000 2.765 210 F HA 0.364 4.890 4.527 -0.000 0.000 0.313 210 F C -1.742 173.913 175.800 -0.242 0.000 1.136 210 F CA -1.109 56.790 58.000 -0.169 0.000 0.952 210 F CB 0.846 39.782 39.000 -0.105 0.000 1.268 210 F HN 0.408 nan 8.300 nan 0.000 0.441 211 H N 1.786 121.020 119.070 0.274 0.000 2.473 211 H HA 0.454 5.010 4.556 -0.000 0.000 0.327 211 H C 1.019 176.472 175.328 0.207 0.000 1.105 211 H CA -0.246 55.901 56.048 0.165 0.000 1.280 211 H CB 2.579 32.385 29.762 0.073 0.000 1.450 211 H HN 0.686 nan 8.280 nan 0.000 0.492 212 V N 4.607 124.694 119.914 0.288 0.000 2.324 212 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 212 V C 2.479 178.577 176.094 0.007 0.000 1.060 212 V CA 2.404 64.764 62.300 0.102 0.000 1.042 212 V CB -0.466 31.426 31.823 0.116 0.000 0.650 212 V HN 0.751 nan 8.190 nan 0.000 0.450 213 R N 0.496 121.029 120.500 0.056 0.000 2.200 213 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 213 R C 1.327 177.628 176.300 0.002 0.000 1.127 213 R CA 1.838 57.950 56.100 0.021 0.000 0.989 213 R CB -0.613 29.699 30.300 0.021 0.000 0.869 213 R HN 0.446 nan 8.270 nan 0.000 0.459 214 D N 0.810 121.223 120.400 0.022 0.000 2.346 214 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 214 D C 0.418 176.675 176.300 -0.071 0.000 1.001 214 D CA -0.025 53.980 54.000 0.008 0.000 0.871 214 D CB -0.063 40.786 40.800 0.081 0.000 0.943 214 D HN 0.047 nan 8.370 nan 0.000 0.518 215 L N 2.066 123.169 121.223 -0.200 0.000 2.540 215 L HA 0.013 4.352 4.340 -0.000 0.000 0.276 215 L C 0.155 176.907 176.870 -0.196 0.000 1.212 215 L CA -0.109 54.514 54.840 -0.363 0.000 0.893 215 L CB 0.206 41.828 42.059 -0.728 0.000 1.138 215 L HN -0.158 nan 8.230 nan 0.000 0.491 216 D N 3.080 123.399 120.400 -0.135 0.000 2.399 216 D HA 0.081 4.721 4.640 -0.000 0.000 0.241 216 D C -0.207 176.072 176.300 -0.035 0.000 1.133 216 D CA 0.369 54.339 54.000 -0.049 0.000 0.890 216 D CB 0.678 41.474 40.800 -0.006 0.000 1.201 216 D HN 0.534 nan 8.370 nan 0.000 0.432 217 Q N 2.497 122.300 119.800 0.005 0.000 2.088 217 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 217 Q C 0.510 176.556 176.000 0.078 0.000 0.854 217 Q CA -0.147 55.675 55.803 0.031 0.000 1.104 217 Q CB 1.469 30.203 28.738 -0.007 0.000 1.251 217 Q HN 0.628 nan 8.270 nan 0.000 0.436 218 G N -0.122 108.741 108.800 0.104 0.000 3.233 218 G HA2 0.039 3.999 3.960 -0.000 0.000 0.234 218 G HA3 0.039 3.999 3.960 -0.000 0.000 0.234 218 G C 0.102 175.093 174.900 0.153 0.000 1.137 218 G CA -0.195 44.966 45.100 0.101 0.000 0.763 218 G HN 0.173 nan 8.290 nan 0.000 0.549 219 F N 2.995 122.996 119.950 0.085 0.000 2.572 219 F HA 0.178 4.705 4.527 -0.000 0.000 0.370 219 F C 1.329 177.182 175.800 0.088 0.000 1.103 219 F CA -0.464 57.607 58.000 0.119 0.000 1.286 219 F CB 0.930 40.083 39.000 0.256 0.000 1.105 219 F HN 0.239 nan 8.300 nan 0.000 0.583 220 N N 2.846 121.171 118.700 -0.626 0.000 2.159 220 N HA 0.153 4.892 4.740 -0.000 0.000 0.217 220 N C 0.557 175.742 175.510 -0.542 0.000 1.223 220 N CA 0.196 52.996 53.050 -0.417 0.000 0.896 220 N CB 0.244 38.587 38.487 -0.241 0.000 1.064 220 N HN 0.652 nan 8.380 nan 0.000 0.518 221 G N 1.179 109.294 108.800 -1.141 0.000 2.509 221 G HA2 0.366 4.326 3.960 -0.000 0.000 0.269 221 G HA3 0.366 4.326 3.960 -0.000 0.000 0.269 221 G C 0.030 174.883 174.900 -0.077 0.000 1.416 221 G CA 0.064 44.827 45.100 -0.563 0.000 1.052 221 G HN 0.271 nan 8.290 nan 0.000 0.542 222 T N -2.878 111.718 114.554 0.069 0.000 2.847 222 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 222 T C 1.389 176.197 174.700 0.179 0.000 0.984 222 T CA -0.409 61.736 62.100 0.076 0.000 0.988 222 T CB 1.717 70.556 68.868 -0.048 0.000 1.040 222 T HN 0.370 nan 8.240 nan 0.000 0.528 223 R N 0.501 121.005 120.500 0.007 0.000 2.096 223 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 223 R C 2.285 178.505 176.300 -0.132 0.000 1.127 223 R CA 2.119 58.168 56.100 -0.085 0.000 0.968 223 R CB -0.956 29.236 30.300 -0.181 0.000 0.861 223 R HN 0.947 nan 8.270 nan 0.000 0.440 224 E N 0.274 120.196 120.200 -0.463 0.000 2.077 224 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 224 E C 1.408 177.904 176.600 -0.173 0.000 0.989 224 E CA 1.493 57.455 56.400 -0.730 0.000 0.800 224 E CB -0.025 28.915 29.700 -1.267 0.000 0.746 224 E HN 0.538 nan 8.360 nan 0.000 0.452 225 E N -0.285 119.903 120.200 -0.020 0.000 2.106 225 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 225 E C 1.640 178.382 176.600 0.237 0.000 0.984 225 E CA 1.016 57.503 56.400 0.146 0.000 0.806 225 E CB -0.287 29.550 29.700 0.227 0.000 0.750 225 E HN 0.447 nan 8.360 nan 0.000 0.458 226 W N 1.577 122.899 121.300 0.037 0.000 2.358 226 W HA -0.206 4.454 4.660 -0.000 0.000 0.303 226 W C 2.456 178.922 176.519 -0.090 0.000 1.208 226 W CA 2.069 59.222 57.345 -0.320 0.000 1.274 226 W CB -0.169 28.997 29.460 -0.490 0.000 1.138 226 W HN 0.035 nan 8.180 nan 0.000 0.515 227 A N 0.762 123.790 122.820 0.347 0.000 1.883 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 227 A C 1.967 179.662 177.584 0.185 0.000 1.186 227 A CA 3.301 55.538 52.037 0.334 0.000 0.624 227 A CB -1.548 17.626 19.000 0.290 0.000 0.822 227 A HN 0.277 nan 8.150 nan 0.000 0.444 228 K N -0.653 119.813 120.400 0.110 0.000 2.097 228 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 228 K C 2.405 179.020 176.600 0.025 0.000 1.050 228 K CA 2.019 58.350 56.287 0.073 0.000 0.938 228 K CB -1.275 31.259 32.500 0.056 0.000 0.718 228 K HN 0.547 nan 8.250 nan 0.000 0.442 229 S N -0.864 114.818 115.700 -0.030 0.000 2.368 229 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 229 S C 1.950 176.452 174.600 -0.162 0.000 1.029 229 S CA 1.541 59.682 58.200 -0.099 0.000 0.988 229 S CB -0.496 62.612 63.200 -0.153 0.000 0.838 229 S HN 0.652 nan 8.310 nan 0.000 0.462 230 Y N 1.329 121.404 120.300 -0.375 0.000 2.181 230 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 230 Y C 1.887 177.796 175.900 0.016 0.000 1.146 230 Y CA 1.352 59.261 58.100 -0.318 0.000 1.164 230 Y CB -0.523 37.622 38.460 -0.526 0.000 0.982 230 Y HN 0.246 nan 8.280 nan 0.000 0.515 231 L N 1.152 122.359 121.223 -0.027 0.000 2.083 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 231 L C 2.496 179.371 176.870 0.009 0.000 1.083 231 L CA 1.816 56.666 54.840 0.017 0.000 0.752 231 L CB -1.182 40.941 42.059 0.106 0.000 0.899 231 L HN 0.267 nan 8.230 nan 0.000 0.433 232 K N -1.480 118.916 120.400 -0.007 0.000 2.097 232 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 232 K C 2.262 178.861 176.600 -0.002 0.000 1.050 232 K CA 1.414 57.705 56.287 0.006 0.000 0.938 232 K CB -0.086 32.419 32.500 0.008 0.000 0.718 232 K HN 0.369 nan 8.250 nan 0.000 0.442 233 H N -0.264 118.712 119.070 -0.156 0.000 2.357 233 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 233 H C 1.776 177.019 175.328 -0.142 0.000 1.082 233 H CA 2.062 58.011 56.048 -0.164 0.000 1.342 233 H CB -0.446 29.177 29.762 -0.231 0.000 1.389 233 H HN 0.255 nan 8.280 nan 0.000 0.511 234 F N 0.087 119.748 119.950 -0.482 0.000 2.102 234 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 234 F C 2.275 178.011 175.800 -0.107 0.000 1.105 234 F CA 1.565 59.345 58.000 -0.367 0.000 1.239 234 F CB -0.500 38.272 39.000 -0.381 0.000 0.991 234 F HN 0.068 nan 8.300 nan 0.000 0.474 235 V N -0.147 119.743 119.914 -0.039 0.000 2.343 235 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 235 V C 2.290 178.281 176.094 -0.172 0.000 1.051 235 V CA 2.399 64.648 62.300 -0.084 0.000 1.036 235 V CB -1.020 30.817 31.823 0.022 0.000 0.654 235 V HN 0.441 nan 8.190 nan 0.000 0.451 236 T N -0.805 113.664 114.554 -0.143 0.000 2.708 236 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 236 T C 1.932 176.517 174.700 -0.192 0.000 1.037 236 T CA 1.253 63.273 62.100 -0.134 0.000 1.146 236 T CB -0.260 68.566 68.868 -0.071 0.000 0.865 236 T HN 0.368 nan 8.240 nan 0.000 0.435 237 Q N 0.647 120.301 119.800 -0.244 0.000 2.224 237 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 237 Q C 2.578 178.366 176.000 -0.353 0.000 0.970 237 Q CA 1.093 56.788 55.803 -0.181 0.000 0.865 237 Q CB -0.650 28.021 28.738 -0.111 0.000 0.922 237 Q HN 0.586 nan 8.270 nan 0.000 0.445 238 A N 1.191 123.712 122.820 -0.498 0.000 1.898 238 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 238 A C 1.996 179.191 177.584 -0.649 0.000 1.181 238 A CA 1.323 52.808 52.037 -0.920 0.000 0.620 238 A CB -0.305 18.280 19.000 -0.692 0.000 0.819 238 A HN 0.379 nan 8.150 nan 0.000 0.442 239 E N -0.491 119.473 120.200 -0.394 0.000 2.072 239 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 239 E C 2.211 178.645 176.600 -0.277 0.000 0.985 239 E CA 1.125 57.357 56.400 -0.279 0.000 0.801 239 E CB -0.174 29.416 29.700 -0.182 0.000 0.750 239 E HN 0.489 nan 8.360 nan 0.000 0.452 240 Q N 0.529 120.167 119.800 -0.269 0.000 2.124 240 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 240 Q C 2.152 177.986 176.000 -0.277 0.000 0.977 240 Q CA 1.150 56.823 55.803 -0.216 0.000 0.850 240 Q CB -0.264 28.384 28.738 -0.150 0.000 0.901 240 Q HN 0.053 nan 8.270 nan 0.000 0.429 241 R N 0.953 121.166 120.500 -0.478 0.000 2.092 241 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 241 R C 1.978 178.061 176.300 -0.361 0.000 1.119 241 R CA 1.587 57.361 56.100 -0.545 0.000 0.970 241 R CB -0.747 28.829 30.300 -1.207 0.000 0.864 241 R HN 0.185 nan 8.270 nan 0.000 0.440 242 A N 0.497 123.103 122.820 -0.357 0.000 1.902 242 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 242 A C 2.288 179.778 177.584 -0.155 0.000 1.181 242 A CA 1.663 53.566 52.037 -0.224 0.000 0.623 242 A CB -0.585 18.288 19.000 -0.212 0.000 0.818 242 A HN 0.383 nan 8.150 nan 0.000 0.443 243 I N -0.421 120.052 120.570 -0.163 0.000 2.252 243 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 243 I C 2.542 178.583 176.117 -0.125 0.000 1.102 243 I CA 1.382 62.609 61.300 -0.122 0.000 1.385 243 I CB -0.243 37.689 38.000 -0.113 0.000 1.064 243 I HN 0.206 nan 8.210 nan 0.000 0.414 244 S N 0.388 115.997 115.700 -0.151 0.000 2.402 244 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 244 S C 2.005 176.455 174.600 -0.250 0.000 1.021 244 S CA 1.177 59.273 58.200 -0.174 0.000 0.974 244 S CB -0.144 62.965 63.200 -0.153 0.000 0.800 244 S HN 0.348 nan 8.310 nan 0.000 0.484 245 M N 0.594 120.091 119.600 -0.171 0.000 2.175 245 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 245 M C 1.652 177.920 176.300 -0.054 0.000 1.063 245 M CA 1.117 56.368 55.300 -0.082 0.000 1.119 245 M CB -0.427 32.259 32.600 0.144 0.000 1.377 245 M HN 0.257 nan 8.290 nan 0.000 0.415 246 I N 0.282 120.823 120.570 -0.049 0.000 2.202 246 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 246 I C 1.947 178.038 176.117 -0.043 0.000 1.091 246 I CA 1.743 63.035 61.300 -0.014 0.000 1.368 246 I CB -1.362 36.623 38.000 -0.026 0.000 1.058 246 I HN 0.292 nan 8.210 nan 0.000 0.410 247 D N 0.542 120.882 120.400 -0.100 0.000 2.178 247 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 247 D C 2.269 178.482 176.300 -0.145 0.000 0.980 247 D CA 1.316 55.251 54.000 -0.107 0.000 0.842 247 D CB 0.198 40.930 40.800 -0.112 0.000 0.948 247 D HN 0.172 nan 8.370 nan 0.000 0.472 248 K N -1.670 118.558 120.400 -0.288 0.000 2.276 248 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 248 K C 0.783 177.288 176.600 -0.158 0.000 1.052 248 K CA 0.294 56.352 56.287 -0.382 0.000 0.984 248 K CB 0.228 32.276 32.500 -0.754 0.000 0.836 248 K HN 0.072 nan 8.250 nan 0.000 0.490 249 F N -0.717 119.340 119.950 0.179 0.000 2.720 249 F HA 0.097 4.624 4.527 -0.000 0.000 0.301 249 F C 1.568 177.555 175.800 0.311 0.000 1.103 249 F CA -0.184 57.972 58.000 0.259 0.000 1.291 249 F CB 0.285 39.344 39.000 0.098 0.000 1.086 249 F HN -0.111 nan 8.300 nan 0.000 0.592 250 V N -1.271 118.851 119.914 0.347 0.000 2.996 250 V HA 0.150 4.270 4.120 -0.000 0.000 0.235 250 V C 2.116 178.340 176.094 0.217 0.000 1.205 250 V CA 0.746 63.217 62.300 0.285 0.000 1.225 250 V CB -0.219 31.699 31.823 0.159 0.000 0.995 250 V HN 0.091 nan 8.190 nan 0.000 0.484 251 K N 1.286 121.747 120.400 0.102 0.000 2.044 251 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 251 K C -0.249 176.337 176.600 -0.022 0.000 1.049 251 K CA 2.545 58.848 56.287 0.026 0.000 0.927 251 K CB -1.260 31.229 32.500 -0.018 0.000 0.713 251 K HN 0.508 nan 8.250 nan 0.000 0.443 252 P HA -0.061 nan 4.420 nan 0.000 0.226 252 P C 0.253 177.284 177.300 -0.448 0.000 1.153 252 P CA 1.000 63.892 63.100 -0.346 0.000 0.777 252 P CB 0.108 31.477 31.700 -0.552 0.000 0.794 253 F N -1.487 118.569 119.950 0.178 0.000 2.704 253 F HA 0.200 4.727 4.527 -0.000 0.000 0.304 253 F C 1.945 177.888 175.800 0.238 0.000 1.094 253 F CA -0.088 58.094 58.000 0.305 0.000 1.275 253 F CB -0.106 39.021 39.000 0.212 0.000 1.073 253 F HN -0.338 nan 8.300 nan 0.000 0.586 254 K N 1.690 122.224 120.400 0.222 0.000 2.113 254 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 254 K C 1.870 178.502 176.600 0.053 0.000 1.047 254 K CA 1.516 57.879 56.287 0.126 0.000 0.928 254 K CB -0.502 32.034 32.500 0.061 0.000 0.716 254 K HN 0.445 nan 8.250 nan 0.000 0.446 255 K N -0.704 119.657 120.400 -0.064 0.000 2.360 255 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 255 K C 1.367 177.819 176.600 -0.248 0.000 1.046 255 K CA 1.306 57.467 56.287 -0.211 0.000 0.945 255 K CB -0.292 31.989 32.500 -0.364 0.000 0.750 255 K HN 0.110 nan 8.250 nan 0.000 0.464 256 Y N 1.182 121.522 120.300 0.066 0.000 2.523 256 Y HA 0.169 4.719 4.550 -0.000 0.000 0.279 256 Y C 1.008 176.942 175.900 0.057 0.000 1.139 256 Y CA -0.485 57.657 58.100 0.070 0.000 1.296 256 Y CB 0.227 38.755 38.460 0.113 0.000 1.045 256 Y HN -0.020 nan 8.280 nan 0.000 0.538 257 I N 0.000 120.672 120.570 0.170 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.367 61.300 0.111 0.000 1.566 257 I CB 0.000 38.060 38.000 0.100 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494