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 1ymf_1_A DATA FIRST_RESID 185 DATA SEQUENCE SHXLKKGXTT VLDFHPGAGK TRRFLPQILA ECARRRLRTL VLAPTRVVLS DATA SEQUENCE EXKEAFHGLD VKFHTQAFSA HGSGREVIDA XCHATLTYRX LEPTRVVNWE DATA SEQUENCE VIIXDEAHFL DPASIAARGW AAHRARANES ATILXTATPP GTSDEFPHSN DATA SEQUENCE GEIEDVQTDI PSEPWNTGHD WILADKRPTA WFLPSIRAAN VXAASLRKAG DATA SEQUENCE KSVVVLNRKT FEXXXXXXXX KKPDFILATD IAEXGANLCV ERVLDCRTAF DATA SEQUENCE KPVLVDEGRK VAIKGPLRIS ASSAAQRRGR IGRNPNRDGD SYYYSEPTSE DATA SEQUENCE NNAHHVCWLE ASXLLDNXEV RGGXVAPLYG VEGTKTPVSP GEXRLRDDQR DATA SEQUENCE KVFRELVRNC DLPVWLSWQV AKAGLKTNDR KWCFEGPEEH EILNDSGETV DATA SEQUENCE KCRAPGGAKK PLRPRWCDER VSSDQSALSE FIKFAEGRR 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 185 S HA 0.000 nan 4.470 nan 0.000 0.327 185 S C 0.000 174.534 174.600 -0.109 0.000 1.055 185 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 185 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 189 K N 2.257 122.698 120.400 0.069 0.000 2.276 189 K HA 0.300 4.680 4.320 0.099 0.000 0.283 189 K C 0.145 176.768 176.600 0.040 0.000 1.044 189 K CA -0.343 55.987 56.287 0.071 0.000 0.944 189 K CB 0.896 33.467 32.500 0.118 0.000 1.012 189 K HN -0.052 nan 8.250 nan 0.000 0.472 190 K N 1.970 122.385 120.400 0.025 0.000 2.524 190 K HA 0.061 4.440 4.320 0.099 0.000 0.279 190 K C 0.221 176.817 176.600 -0.005 0.000 0.993 190 K CA 1.163 57.453 56.287 0.005 0.000 1.030 190 K CB 0.376 32.876 32.500 -0.000 0.000 0.891 190 K HN 0.908 nan 8.250 nan 0.000 0.488 194 T N 2.371 116.944 114.554 0.031 0.000 2.879 194 T HA 0.595 5.004 4.350 0.099 0.000 0.290 194 T C -0.445 174.253 174.700 -0.003 0.000 0.993 194 T CA -0.568 61.541 62.100 0.015 0.000 0.975 194 T CB 1.542 70.422 68.868 0.020 0.000 0.981 194 T HN 0.439 nan 8.240 nan 0.000 0.439 195 V N 4.913 124.816 119.914 -0.018 0.000 2.394 195 V HA 0.462 4.641 4.120 0.099 0.000 0.282 195 V C -0.258 175.759 176.094 -0.127 0.000 1.031 195 V CA -0.749 61.526 62.300 -0.043 0.000 0.881 195 V CB 1.319 33.140 31.823 -0.004 0.000 0.982 195 V HN 0.717 nan 8.190 nan 0.000 0.451 196 L N 5.530 126.641 121.223 -0.187 0.000 2.283 196 L HA 0.441 4.841 4.340 0.099 0.000 0.281 196 L C 0.151 176.775 176.870 -0.410 0.000 1.033 196 L CA -0.445 54.127 54.840 -0.447 0.000 0.848 196 L CB 1.236 42.934 42.059 -0.601 0.000 1.226 196 L HN 0.738 nan 8.230 nan 0.000 0.429 197 D N 3.406 123.589 120.400 -0.360 0.000 3.110 197 D HA 0.071 4.770 4.640 0.099 0.000 0.254 197 D C 0.179 176.418 176.300 -0.101 0.000 1.283 197 D CA -0.467 53.440 54.000 -0.155 0.000 0.944 197 D CB -0.155 40.606 40.800 -0.066 0.000 1.066 197 D HN 0.101 nan 8.370 nan 0.000 0.496 198 F N 1.087 121.035 119.950 -0.004 0.000 2.595 198 F HA -0.005 4.581 4.527 0.099 0.000 0.359 198 F C 1.638 177.522 175.800 0.141 0.000 1.147 198 F CA -0.109 57.893 58.000 0.003 0.000 1.341 198 F CB 0.359 39.336 39.000 -0.038 0.000 1.104 198 F HN 0.139 nan 8.300 nan 0.000 0.603 199 H N 2.594 121.788 119.070 0.207 0.000 2.964 199 H HA 0.115 4.730 4.556 0.099 0.000 0.328 199 H C -2.080 173.316 175.328 0.113 0.000 1.030 199 H CA -2.252 53.868 56.048 0.120 0.000 1.445 199 H CB -0.119 29.693 29.762 0.084 0.000 1.449 199 H HN 0.163 nan 8.280 nan 0.000 0.581 200 P HA 0.046 nan 4.420 nan 0.000 0.264 200 P C 0.809 178.178 177.300 0.115 0.000 1.193 200 P CA 1.097 64.273 63.100 0.127 0.000 0.763 200 P CB 0.574 32.314 31.700 0.067 0.000 0.810 201 G N 2.758 111.618 108.800 0.100 0.000 2.136 201 G HA2 -0.248 3.772 3.960 0.099 0.000 0.242 201 G HA3 -0.248 3.772 3.960 0.099 0.000 0.242 201 G C 0.832 175.771 174.900 0.065 0.000 0.989 201 G CA 0.170 45.316 45.100 0.075 0.000 0.682 201 G HN 0.714 nan 8.290 nan 0.000 0.522 202 A N -0.100 122.760 122.820 0.067 0.000 2.275 202 A HA 0.619 4.998 4.320 0.099 0.000 0.212 202 A C 2.157 179.709 177.584 -0.053 0.000 1.201 202 A CA 1.481 53.530 52.037 0.020 0.000 0.843 202 A CB -0.276 18.746 19.000 0.036 0.000 0.873 202 A HN 2.430 nan 8.150 nan 0.000 0.492 203 G N 0.895 109.675 108.800 -0.033 0.000 2.303 203 G HA2 -0.266 3.753 3.960 0.099 0.000 0.260 203 G HA3 -0.266 3.753 3.960 0.099 0.000 0.260 203 G C 0.684 175.537 174.900 -0.078 0.000 1.106 203 G CA 0.485 45.565 45.100 -0.034 0.000 0.900 203 G HN 0.797 nan 8.290 nan 0.000 0.495 204 K N -1.563 118.770 120.400 -0.111 0.000 2.217 204 K HA 0.027 4.406 4.320 0.099 0.000 0.202 204 K C 1.844 178.517 176.600 0.120 0.000 1.051 204 K CA 1.552 57.763 56.287 -0.127 0.000 0.952 204 K CB -0.059 32.368 32.500 -0.122 0.000 0.736 204 K HN 0.196 nan 8.250 nan 0.000 0.453 205 T N 0.031 114.652 114.554 0.112 0.000 3.054 205 T HA 0.060 4.469 4.350 0.099 0.000 0.259 205 T C 2.185 176.968 174.700 0.138 0.000 1.092 205 T CA 1.214 63.402 62.100 0.148 0.000 1.121 205 T CB 0.235 69.161 68.868 0.097 0.000 0.912 205 T HN 0.541 nan 8.240 nan 0.000 0.489 206 R N 1.045 121.597 120.500 0.087 0.000 2.167 206 R HA 0.334 4.733 4.340 0.099 0.000 0.201 206 R C 2.178 178.520 176.300 0.069 0.000 1.024 206 R CA 0.409 56.556 56.100 0.078 0.000 1.053 206 R CB -0.361 29.966 30.300 0.045 0.000 0.987 206 R HN 0.213 nan 8.270 nan 0.000 0.493 207 R N -1.685 118.843 120.500 0.046 0.000 2.087 207 R HA 0.239 4.639 4.340 0.099 0.000 0.213 207 R C 1.977 178.302 176.300 0.041 0.000 1.137 207 R CA 1.067 57.186 56.100 0.032 0.000 1.022 207 R CB -0.258 30.046 30.300 0.006 0.000 0.920 207 R HN 0.405 nan 8.270 nan 0.000 0.451 208 F N 1.385 121.273 119.950 -0.103 0.000 2.147 208 F HA -0.086 4.500 4.527 0.098 0.000 0.291 208 F C 2.053 177.854 175.800 0.002 0.000 1.093 208 F CA 0.725 58.667 58.000 -0.095 0.000 1.263 208 F CB -0.333 38.511 39.000 -0.261 0.000 1.036 208 F HN -0.126 nan 8.300 nan 0.000 0.481 209 L N 1.545 122.794 121.223 0.044 0.000 2.013 209 L HA -0.131 4.269 4.340 0.099 0.000 0.212 209 L C -0.779 175.998 176.870 -0.156 0.000 1.073 209 L CA 2.345 57.182 54.840 -0.005 0.000 0.753 209 L CB -2.061 40.155 42.059 0.262 0.000 0.890 209 L HN 0.017 nan 8.230 nan 0.000 0.432 210 P HA -0.208 nan 4.420 nan 0.000 0.216 210 P C 1.622 178.805 177.300 -0.195 0.000 1.153 210 P CA 1.541 64.575 63.100 -0.109 0.000 0.858 210 P CB -0.001 31.712 31.700 0.022 0.000 0.789 211 Q N -1.364 118.292 119.800 -0.239 0.000 2.016 211 Q HA -0.154 4.246 4.340 0.099 0.000 0.200 211 Q C 2.125 177.926 176.000 -0.331 0.000 0.978 211 Q CA 1.143 56.790 55.803 -0.260 0.000 0.833 211 Q CB -0.719 27.870 28.738 -0.248 0.000 0.895 211 Q HN 0.142 nan 8.270 nan 0.000 0.427 212 I N 0.681 120.923 120.570 -0.547 0.000 2.179 212 I HA -0.250 3.979 4.170 0.099 0.000 0.242 212 I C 1.871 177.834 176.117 -0.256 0.000 1.088 212 I CA 1.223 62.267 61.300 -0.426 0.000 1.357 212 I CB -0.343 37.321 38.000 -0.561 0.000 1.051 212 I HN 0.215 nan 8.210 nan 0.000 0.409 213 L N 0.160 121.217 121.223 -0.278 0.000 2.021 213 L HA -0.320 4.079 4.340 0.099 0.000 0.215 213 L C 2.634 179.385 176.870 -0.199 0.000 1.074 213 L CA 1.823 56.507 54.840 -0.259 0.000 0.760 213 L CB -1.157 40.659 42.059 -0.405 0.000 0.889 213 L HN 0.336 nan 8.230 nan 0.000 0.433 214 A N 0.071 122.779 122.820 -0.187 0.000 1.940 214 A HA -0.273 4.107 4.320 0.099 0.000 0.219 214 A C 2.208 179.732 177.584 -0.101 0.000 1.176 214 A CA 2.004 53.963 52.037 -0.129 0.000 0.631 214 A CB -0.509 18.426 19.000 -0.109 0.000 0.814 214 A HN 0.588 nan 8.150 nan 0.000 0.446 215 E N -0.910 119.225 120.200 -0.109 0.000 2.158 215 E HA -0.135 4.274 4.350 0.099 0.000 0.191 215 E C 1.769 178.331 176.600 -0.064 0.000 0.982 215 E CA 1.325 57.678 56.400 -0.077 0.000 0.823 215 E CB -0.492 29.162 29.700 -0.077 0.000 0.766 215 E HN 0.512 nan 8.360 nan 0.000 0.468 216 C N 0.612 119.866 119.300 -0.077 0.000 2.425 216 C HA 0.009 4.529 4.460 0.099 0.000 0.277 216 C C 2.857 177.819 174.990 -0.046 0.000 1.280 216 C CA 0.989 59.973 59.018 -0.055 0.000 1.744 216 C CB -1.081 26.618 27.740 -0.069 0.000 1.989 216 C HN 0.695 nan 8.230 nan 0.000 0.491 217 A N 0.518 123.301 122.820 -0.062 0.000 1.873 217 A HA -0.156 4.223 4.320 0.099 0.000 0.215 217 A C 2.223 179.786 177.584 -0.034 0.000 1.186 217 A CA 1.256 53.264 52.037 -0.049 0.000 0.616 217 A CB -0.556 18.406 19.000 -0.064 0.000 0.823 217 A HN 0.636 nan 8.150 nan 0.000 0.442 218 R N -0.739 119.738 120.500 -0.038 0.000 2.127 218 R HA -0.093 4.306 4.340 0.099 0.000 0.238 218 R C 2.151 178.439 176.300 -0.020 0.000 1.134 218 R CA 1.570 57.654 56.100 -0.028 0.000 0.975 218 R CB -0.219 30.063 30.300 -0.030 0.000 0.865 218 R HN 0.463 nan 8.270 nan 0.000 0.447 219 R N -0.283 120.205 120.500 -0.020 0.000 2.276 219 R HA 0.145 4.545 4.340 0.099 0.000 0.196 219 R C 0.093 176.390 176.300 -0.004 0.000 0.961 219 R CA -0.096 55.998 56.100 -0.011 0.000 1.024 219 R CB 0.432 30.726 30.300 -0.010 0.000 0.940 219 R HN 0.011 nan 8.270 nan 0.000 0.480 220 R N 0.282 120.778 120.500 -0.006 0.000 3.527 220 R HA -0.133 4.266 4.340 0.099 0.000 0.288 220 R C -1.095 175.213 176.300 0.013 0.000 1.146 220 R CA 0.512 56.613 56.100 0.002 0.000 0.778 220 R CB -2.484 27.819 30.300 0.003 0.000 1.289 220 R HN 0.225 nan 8.270 nan 0.000 0.454 221 L N 1.423 122.655 121.223 0.014 0.000 2.275 221 L HA 0.366 4.765 4.340 0.099 0.000 0.288 221 L C 1.245 178.151 176.870 0.060 0.000 1.046 221 L CA -0.514 54.346 54.840 0.033 0.000 0.805 221 L CB 1.115 43.190 42.059 0.027 0.000 1.193 221 L HN -0.122 nan 8.230 nan 0.000 0.426 222 R N 2.251 122.807 120.500 0.094 0.000 2.446 222 R HA 0.168 4.568 4.340 0.099 0.000 0.314 222 R C -0.593 175.864 176.300 0.263 0.000 1.003 222 R CA 0.228 56.432 56.100 0.174 0.000 1.018 222 R CB 0.315 30.706 30.300 0.151 0.000 0.945 222 R HN 0.542 nan 8.270 nan 0.000 0.419 223 T N 3.869 118.564 114.554 0.235 0.000 2.876 223 T HA 0.384 4.794 4.350 0.099 0.000 0.289 223 T C -1.062 173.604 174.700 -0.056 0.000 1.014 223 T CA -0.661 61.493 62.100 0.090 0.000 0.986 223 T CB 1.563 70.423 68.868 -0.012 0.000 1.021 223 T HN 0.270 nan 8.240 nan 0.000 0.458 224 L N 3.999 125.025 121.223 -0.328 0.000 2.356 224 L HA 0.792 5.192 4.340 0.099 0.000 0.277 224 L C -1.324 175.337 176.870 -0.347 0.000 0.996 224 L CA -0.565 53.885 54.840 -0.649 0.000 0.822 224 L CB 1.446 42.675 42.059 -1.384 0.000 1.256 224 L HN 0.447 nan 8.230 nan 0.000 0.413 225 V N 6.456 126.210 119.914 -0.268 0.000 2.448 225 V HA 0.507 4.686 4.120 0.099 0.000 0.295 225 V C -0.180 175.840 176.094 -0.122 0.000 1.025 225 V CA -0.499 61.729 62.300 -0.120 0.000 0.859 225 V CB 1.600 33.411 31.823 -0.020 0.000 0.988 225 V HN 0.641 nan 8.190 nan 0.000 0.431 226 L N 4.270 125.455 121.223 -0.063 0.000 2.322 226 L HA 0.866 5.265 4.340 0.099 0.000 0.281 226 L C 0.194 176.993 176.870 -0.118 0.000 1.014 226 L CA -0.475 54.322 54.840 -0.072 0.000 0.815 226 L CB 1.889 44.000 42.059 0.087 0.000 1.247 226 L HN 0.735 nan 8.230 nan 0.000 0.421 227 A N 4.527 127.164 122.820 -0.304 0.000 2.337 227 A HA 0.761 5.141 4.320 0.099 0.000 0.329 227 A C -2.102 175.015 177.584 -0.778 0.000 1.146 227 A CA -1.433 50.393 52.037 -0.353 0.000 0.800 227 A CB 1.157 20.018 19.000 -0.232 0.000 1.220 227 A HN 0.548 nan 8.150 nan 0.000 0.472 228 P HA 0.054 nan 4.420 nan 0.000 0.226 228 P C 0.436 177.377 177.300 -0.599 0.000 1.161 228 P CA 1.247 63.897 63.100 -0.751 0.000 0.804 228 P CB 0.210 31.462 31.700 -0.746 0.000 0.829 229 T N -4.875 109.400 114.554 -0.466 0.000 2.816 229 T HA 0.428 4.838 4.350 0.099 0.000 0.299 229 T C 0.807 175.378 174.700 -0.214 0.000 1.230 229 T CA -0.838 61.068 62.100 -0.323 0.000 1.007 229 T CB 2.143 70.823 68.868 -0.313 0.000 1.289 229 T HN -0.264 nan 8.240 nan 0.000 0.508 230 R N -0.109 120.301 120.500 -0.149 0.000 2.092 230 R HA -0.005 4.394 4.340 0.099 0.000 0.231 230 R C 2.233 178.475 176.300 -0.096 0.000 1.119 230 R CA 1.304 57.340 56.100 -0.107 0.000 0.970 230 R CB -0.727 29.527 30.300 -0.076 0.000 0.864 230 R HN 0.578 nan 8.270 nan 0.000 0.440 231 V N 0.206 120.071 119.914 -0.083 0.000 2.233 231 V HA -0.329 3.850 4.120 0.099 0.000 0.252 231 V C 2.284 178.334 176.094 -0.074 0.000 1.063 231 V CA 2.119 64.383 62.300 -0.060 0.000 1.032 231 V CB -0.428 31.379 31.823 -0.028 0.000 0.645 231 V HN 0.191 nan 8.190 nan 0.000 0.446 232 V N -0.900 118.958 119.914 -0.094 0.000 2.307 232 V HA -0.228 3.952 4.120 0.099 0.000 0.245 232 V C 2.321 178.348 176.094 -0.112 0.000 1.045 232 V CA 2.005 64.249 62.300 -0.092 0.000 1.024 232 V CB -0.559 31.201 31.823 -0.105 0.000 0.651 232 V HN 0.488 nan 8.190 nan 0.000 0.449 233 L N -0.111 121.044 121.223 -0.113 0.000 2.079 233 L HA -0.170 4.229 4.340 0.099 0.000 0.210 233 L C 2.545 179.339 176.870 -0.127 0.000 1.081 233 L CA 2.134 56.931 54.840 -0.072 0.000 0.752 233 L CB -0.655 41.376 42.059 -0.048 0.000 0.896 233 L HN 0.273 nan 8.230 nan 0.000 0.433 234 S N -1.011 114.601 115.700 -0.146 0.000 2.348 234 S HA -0.104 4.425 4.470 0.099 0.000 0.221 234 S C 0.860 175.344 174.600 -0.193 0.000 1.033 234 S CA 0.545 58.637 58.200 -0.181 0.000 1.010 234 S CB -0.305 62.821 63.200 -0.124 0.000 0.891 234 S HN 0.532 nan 8.310 nan 0.000 0.442 238 E N 1.955 122.132 120.200 -0.038 0.000 2.031 238 E HA -0.110 4.300 4.350 0.099 0.000 0.193 238 E C 1.924 178.648 176.600 0.207 0.000 0.994 238 E CA 1.403 57.912 56.400 0.180 0.000 0.800 238 E CB -0.229 29.476 29.700 0.009 0.000 0.752 238 E HN 0.316 nan 8.360 nan 0.000 0.447 239 A N 1.200 124.044 122.820 0.041 0.000 1.940 239 A HA -0.129 4.250 4.320 0.099 0.000 0.219 239 A C 2.013 179.804 177.584 0.344 0.000 1.176 239 A CA 1.202 53.313 52.037 0.123 0.000 0.631 239 A CB -0.972 18.061 19.000 0.055 0.000 0.814 239 A HN 0.361 nan 8.150 nan 0.000 0.446 240 F N -1.252 118.782 119.950 0.140 0.000 2.710 240 F HA 0.019 4.604 4.527 0.098 0.000 0.298 240 F C 0.822 176.680 175.800 0.097 0.000 1.137 240 F CA -0.613 57.460 58.000 0.122 0.000 1.444 240 F CB -0.228 38.896 39.000 0.208 0.000 1.111 240 F HN 0.221 nan 8.300 nan 0.000 0.580 241 H N 0.147 119.347 119.070 0.217 0.000 3.134 241 H HA 0.130 4.746 4.556 0.100 0.000 0.326 241 H C 1.076 176.467 175.328 0.105 0.000 1.017 241 H CA 1.476 57.598 56.048 0.123 0.000 1.359 241 H CB 0.216 30.012 29.762 0.057 0.000 1.300 241 H HN 0.364 nan 8.280 nan 0.000 0.596 242 G N 1.385 110.285 108.800 0.167 0.000 3.211 242 G HA2 -0.256 3.763 3.960 0.099 0.000 0.206 242 G HA3 -0.256 3.763 3.960 0.099 0.000 0.206 242 G C -0.059 174.873 174.900 0.053 0.000 1.418 242 G CA -0.082 45.076 45.100 0.097 0.000 0.958 242 G HN 0.593 nan 8.290 nan 0.000 0.567 243 L N 1.724 122.971 121.223 0.041 0.000 2.472 243 L HA 0.532 4.932 4.340 0.099 0.000 0.260 243 L C 0.357 177.228 176.870 0.001 0.000 1.209 243 L CA -0.169 54.660 54.840 -0.019 0.000 0.817 243 L CB 0.437 42.426 42.059 -0.117 0.000 1.106 243 L HN 0.260 nan 8.230 nan 0.000 0.479 244 D N 0.989 121.374 120.400 -0.025 0.000 2.473 244 D HA 0.379 5.079 4.640 0.099 0.000 0.226 244 D C -1.533 174.749 176.300 -0.030 0.000 1.089 244 D CA -0.073 53.922 54.000 -0.008 0.000 0.883 244 D CB 1.234 42.030 40.800 -0.007 0.000 1.029 244 D HN 0.183 nan 8.370 nan 0.000 0.517 245 V N 3.872 123.780 119.914 -0.010 0.000 2.569 245 V HA 0.158 4.337 4.120 0.099 0.000 0.301 245 V C -0.040 175.994 176.094 -0.099 0.000 1.044 245 V CA -1.001 61.239 62.300 -0.100 0.000 0.874 245 V CB 2.074 33.795 31.823 -0.170 0.000 1.002 245 V HN 0.355 nan 8.190 nan 0.000 0.424 246 K N 4.583 124.902 120.400 -0.135 0.000 2.312 246 K HA 0.426 4.806 4.320 0.099 0.000 0.287 246 K C -1.180 175.210 176.600 -0.351 0.000 1.062 246 K CA 0.227 56.422 56.287 -0.153 0.000 0.934 246 K CB 0.165 32.596 32.500 -0.116 0.000 1.027 246 K HN 0.351 nan 8.250 nan 0.000 0.478 247 F N 4.077 123.918 119.950 -0.183 0.000 2.410 247 F HA 0.226 4.814 4.527 0.101 0.000 0.349 247 F C 0.093 175.744 175.800 -0.248 0.000 1.117 247 F CA -0.405 57.513 58.000 -0.137 0.000 1.104 247 F CB 0.995 39.952 39.000 -0.072 0.000 1.122 247 F HN 0.579 nan 8.300 nan 0.000 0.483 248 H N 0.437 119.592 119.070 0.142 0.000 2.702 248 H HA 0.185 4.803 4.556 0.104 0.000 0.252 248 H C 1.120 176.511 175.328 0.104 0.000 1.493 248 H CA -0.305 55.824 56.048 0.135 0.000 1.273 248 H CB 0.409 30.253 29.762 0.135 0.000 1.537 248 H HN 0.621 nan 8.280 nan 0.000 0.547 249 T N -1.283 113.370 114.554 0.164 0.000 3.088 249 T HA -0.048 4.361 4.350 0.099 0.000 0.259 249 T C 1.302 176.049 174.700 0.077 0.000 1.122 249 T CA 0.510 62.668 62.100 0.096 0.000 1.095 249 T CB 0.355 69.250 68.868 0.046 0.000 0.930 249 T HN 0.313 nan 8.240 nan 0.000 0.508 250 Q N 0.890 120.756 119.800 0.111 0.000 2.644 250 Q HA 0.631 5.030 4.340 0.099 0.000 0.220 250 Q C 0.633 176.707 176.000 0.123 0.000 0.866 250 Q CA 0.807 56.668 55.803 0.096 0.000 0.915 250 Q CB 0.813 29.603 28.738 0.087 0.000 1.191 250 Q HN 0.605 nan 8.270 nan 0.000 0.641 251 A N 0.270 123.196 122.820 0.177 0.000 2.604 251 A HA 0.569 4.949 4.320 0.099 0.000 0.295 251 A C -1.929 175.844 177.584 0.315 0.000 1.067 251 A CA -0.583 51.572 52.037 0.197 0.000 0.683 251 A CB 0.869 19.955 19.000 0.143 0.000 1.281 251 A HN 0.141 nan 8.150 nan 0.000 0.407 252 F N 2.935 122.927 119.950 0.070 0.000 2.318 252 F HA 0.477 5.058 4.527 0.090 0.000 0.356 252 F C 0.634 176.459 175.800 0.041 0.000 1.109 252 F CA -0.794 57.210 58.000 0.006 0.000 1.234 252 F CB 0.836 39.720 39.000 -0.194 0.000 1.545 252 F HN 0.371 nan 8.300 nan 0.000 0.534 253 S N 2.502 118.126 115.700 -0.125 0.000 2.661 253 S HA 0.805 5.334 4.470 0.099 0.000 0.245 253 S C 0.020 174.500 174.600 -0.199 0.000 1.117 253 S CA -0.121 57.950 58.200 -0.214 0.000 1.091 253 S CB 0.141 63.300 63.200 -0.069 0.000 0.887 253 S HN 0.594 nan 8.310 nan 0.000 0.491 254 A N 1.776 124.435 122.820 -0.269 0.000 2.569 254 A HA 0.861 5.241 4.320 0.099 0.000 0.290 254 A C -1.095 176.520 177.584 0.052 0.000 1.136 254 A CA -0.834 51.193 52.037 -0.016 0.000 0.710 254 A CB 1.099 20.174 19.000 0.125 0.000 1.303 254 A HN 0.638 nan 8.150 nan 0.000 0.413 255 H N -1.009 118.035 119.070 -0.044 0.000 2.895 255 H HA 0.868 5.485 4.556 0.102 0.000 0.373 255 H C -0.099 175.248 175.328 0.032 0.000 1.174 255 H CA -1.237 54.807 56.048 -0.006 0.000 1.144 255 H CB 1.002 30.733 29.762 -0.051 0.000 1.793 255 H HN 2.224 nan 8.280 nan 0.000 0.551 256 G N -0.074 108.732 108.800 0.009 0.000 2.343 256 G HA2 0.263 4.283 3.960 0.099 0.000 0.465 256 G HA3 0.263 4.283 3.960 0.099 0.000 0.465 256 G C -0.927 173.987 174.900 0.023 0.000 1.282 256 G CA 0.067 45.131 45.100 -0.060 0.000 0.996 256 G HN 0.826 nan 8.290 nan 0.000 0.521 257 S N -2.017 113.684 115.700 0.003 0.000 5.026 257 S HA 0.529 5.059 4.470 0.099 0.000 0.144 257 S C 1.536 176.141 174.600 0.009 0.000 1.017 257 S CA 1.502 59.715 58.200 0.023 0.000 1.275 257 S CB 0.145 63.359 63.200 0.023 0.000 2.035 257 S HN 2.824 nan 8.310 nan 0.000 0.769 258 G N 1.755 110.556 108.800 0.000 0.000 2.176 258 G HA2 -0.256 3.764 3.960 0.099 0.000 0.252 258 G HA3 -0.256 3.764 3.960 0.099 0.000 0.252 258 G C 0.421 175.323 174.900 0.003 0.000 1.024 258 G CA 0.848 45.947 45.100 -0.001 0.000 0.755 258 G HN 0.382 nan 8.290 nan 0.000 0.507 259 R N -1.671 118.833 120.500 0.006 0.000 2.397 259 R HA -0.121 4.278 4.340 0.099 0.000 0.453 259 R C 0.322 176.628 176.300 0.009 0.000 0.400 259 R CA 1.274 57.377 56.100 0.005 0.000 1.384 259 R CB -1.388 28.913 30.300 0.002 0.000 2.003 259 R HN 0.520 nan 8.270 nan 0.000 0.293 260 E N 1.246 121.459 120.200 0.021 0.000 2.515 260 E HA 0.099 4.509 4.350 0.099 0.000 0.315 260 E C 1.108 177.741 176.600 0.055 0.000 1.523 260 E CA 0.040 56.461 56.400 0.034 0.000 1.704 260 E CB 0.312 30.045 29.700 0.054 0.000 1.395 260 E HN 0.133 nan 8.360 nan 0.000 0.490 261 V N 1.273 121.208 119.914 0.035 0.000 2.970 261 V HA 0.011 4.190 4.120 0.099 0.000 0.260 261 V C 0.442 176.580 176.094 0.072 0.000 1.100 261 V CA 1.030 63.361 62.300 0.051 0.000 1.122 261 V CB 0.027 31.865 31.823 0.025 0.000 0.721 261 V HN 0.331 nan 8.190 nan 0.000 0.483 262 I N 0.698 121.285 120.570 0.028 0.000 2.406 262 I HA 0.442 4.672 4.170 0.099 0.000 0.290 262 I C -0.924 175.184 176.117 -0.015 0.000 0.999 262 I CA -0.519 60.772 61.300 -0.016 0.000 1.124 262 I CB 1.672 39.594 38.000 -0.129 0.000 1.289 262 I HN 0.031 nan 8.210 nan 0.000 0.441 263 D N 5.561 125.968 120.400 0.011 0.000 2.192 263 D HA 0.678 5.377 4.640 0.099 0.000 0.246 263 D C -0.474 175.719 176.300 -0.178 0.000 1.042 263 D CA -0.156 53.854 54.000 0.017 0.000 0.847 263 D CB 2.629 43.499 40.800 0.117 0.000 1.186 263 D HN 0.584 nan 8.370 nan 0.000 0.461 267 H N 0.889 119.841 119.070 -0.196 0.000 2.289 267 H HA -0.170 4.445 4.556 0.099 0.000 0.296 267 H C 2.141 177.310 175.328 -0.266 0.000 1.091 267 H CA 1.947 57.870 56.048 -0.209 0.000 1.274 267 H CB -0.006 29.661 29.762 -0.159 0.000 1.364 267 H HN 0.769 nan 8.280 nan 0.000 0.490 268 A N 0.736 123.446 122.820 -0.184 0.000 1.873 268 A HA -0.268 4.112 4.320 0.099 0.000 0.218 268 A C 2.451 179.668 177.584 -0.613 0.000 1.193 268 A CA 2.420 54.199 52.037 -0.431 0.000 0.629 268 A CB -1.288 17.434 19.000 -0.463 0.000 0.826 268 A HN 0.459 nan 8.150 nan 0.000 0.447 269 T N -0.019 114.287 114.554 -0.414 0.000 2.685 269 T HA -0.229 4.181 4.350 0.099 0.000 0.268 269 T C 1.827 176.427 174.700 -0.166 0.000 1.034 269 T CA 1.817 63.766 62.100 -0.251 0.000 1.149 269 T CB -0.484 68.308 68.868 -0.128 0.000 0.860 269 T HN 0.432 nan 8.240 nan 0.000 0.449 270 L N 0.732 121.827 121.223 -0.213 0.000 2.005 270 L HA -0.068 4.332 4.340 0.099 0.000 0.207 270 L C 2.540 179.291 176.870 -0.198 0.000 1.072 270 L CA 1.946 56.648 54.840 -0.230 0.000 0.744 270 L CB -1.239 40.615 42.059 -0.342 0.000 0.895 270 L HN 0.139 nan 8.230 nan 0.000 0.433 271 T N -0.775 113.656 114.554 -0.205 0.000 2.665 271 T HA -0.254 4.156 4.350 0.099 0.000 0.268 271 T C 1.757 176.492 174.700 0.057 0.000 1.035 271 T CA 2.203 64.232 62.100 -0.119 0.000 1.151 271 T CB -0.623 68.197 68.868 -0.080 0.000 0.862 271 T HN 0.474 nan 8.240 nan 0.000 0.438 272 Y N 0.754 120.996 120.300 -0.098 0.000 2.224 272 Y HA -0.054 4.553 4.550 0.094 0.000 0.289 272 Y C 2.024 177.890 175.900 -0.056 0.000 1.146 272 Y CA 0.097 58.145 58.100 -0.086 0.000 1.182 272 Y CB -0.038 38.387 38.460 -0.059 0.000 0.983 272 Y HN 0.059 nan 8.280 nan 0.000 0.524 276 E N 2.546 122.739 120.200 -0.012 0.000 2.313 276 E HA 0.194 4.603 4.350 0.099 0.000 0.276 276 E C -2.216 174.386 176.600 0.002 0.000 1.031 276 E CA -1.762 54.629 56.400 -0.014 0.000 0.857 276 E CB 0.945 30.632 29.700 -0.022 0.000 1.040 276 E HN -0.071 nan 8.360 nan 0.000 0.408 277 P HA -0.011 nan 4.420 nan 0.000 0.259 277 P C -0.956 176.340 177.300 -0.007 0.000 1.635 277 P CA 0.223 63.327 63.100 0.007 0.000 1.199 277 P CB -0.144 31.559 31.700 0.005 0.000 1.850 278 T N -1.176 113.373 114.554 -0.008 0.000 2.888 278 T HA 0.434 4.844 4.350 0.099 0.000 0.288 278 T C 0.148 174.827 174.700 -0.035 0.000 1.063 278 T CA -1.459 60.620 62.100 -0.035 0.000 1.010 278 T CB 1.129 69.962 68.868 -0.059 0.000 1.214 278 T HN 0.163 nan 8.240 nan 0.000 0.533 279 R N 1.717 122.173 120.500 -0.073 0.000 2.816 279 R HA 0.213 4.612 4.340 0.099 0.000 0.344 279 R C 0.494 176.755 176.300 -0.064 0.000 1.065 279 R CA -0.314 55.738 56.100 -0.080 0.000 0.995 279 R CB -1.602 28.618 30.300 -0.134 0.000 0.984 279 R HN 0.609 nan 8.270 nan 0.000 0.435 280 V N 1.079 120.982 119.914 -0.018 0.000 2.726 280 V HA -0.049 4.130 4.120 0.099 0.000 0.304 280 V C 0.765 176.815 176.094 -0.075 0.000 1.115 280 V CA -0.202 62.103 62.300 0.008 0.000 1.264 280 V CB 0.095 31.946 31.823 0.048 0.000 0.867 280 V HN 0.348 nan 8.190 nan 0.000 0.498 281 V N 3.752 123.564 119.914 -0.170 0.000 2.612 281 V HA 0.348 4.528 4.120 0.099 0.000 0.301 281 V C 0.716 176.618 176.094 -0.319 0.000 1.046 281 V CA -0.589 61.467 62.300 -0.407 0.000 0.946 281 V CB 1.561 32.793 31.823 -0.986 0.000 1.003 281 V HN 0.960 nan 8.190 nan 0.000 0.459 282 N N 3.503 122.049 118.700 -0.257 0.000 3.209 282 N HA 0.079 4.878 4.740 0.099 0.000 0.309 282 N C -0.393 175.098 175.510 -0.032 0.000 1.384 282 N CA -0.377 52.619 53.050 -0.089 0.000 1.173 282 N CB 0.029 38.489 38.487 -0.045 0.000 1.460 282 N HN 0.591 nan 8.380 nan 0.000 0.534 283 W N 1.190 122.544 121.300 0.090 0.000 2.417 283 W HA 0.017 4.731 4.660 0.091 0.000 0.332 283 W C 1.057 177.590 176.519 0.022 0.000 1.413 283 W CA -0.090 57.293 57.345 0.063 0.000 1.299 283 W CB 0.109 29.627 29.460 0.097 0.000 1.304 283 W HN 0.392 nan 8.180 nan 0.000 0.565 284 E N 1.462 121.796 120.200 0.223 0.000 2.447 284 E HA 0.083 4.492 4.350 0.099 0.000 0.195 284 E C 0.049 176.704 176.600 0.091 0.000 1.028 284 E CA 0.306 56.776 56.400 0.116 0.000 0.876 284 E CB 0.634 30.380 29.700 0.076 0.000 0.885 284 E HN 0.016 nan 8.360 nan 0.000 0.500 285 V N 1.676 121.658 119.914 0.114 0.000 2.888 285 V HA 0.400 4.580 4.120 0.099 0.000 0.309 285 V C -0.870 175.238 176.094 0.024 0.000 1.114 285 V CA -0.707 61.624 62.300 0.052 0.000 0.940 285 V CB 2.395 34.238 31.823 0.032 0.000 1.021 285 V HN 0.054 nan 8.190 nan 0.000 0.426 286 I N 5.381 125.944 120.570 -0.011 0.000 2.512 286 I HA 0.541 4.770 4.170 0.099 0.000 0.287 286 I C -0.802 175.302 176.117 -0.022 0.000 1.069 286 I CA -0.195 61.076 61.300 -0.048 0.000 1.056 286 I CB 1.869 39.841 38.000 -0.046 0.000 1.229 286 I HN 0.445 nan 8.210 nan 0.000 0.429 290 E N 0.828 121.082 120.200 0.090 0.000 2.183 290 E HA -0.192 4.218 4.350 0.099 0.000 0.196 290 E C -0.200 176.276 176.600 -0.208 0.000 1.364 290 E CA 0.942 57.331 56.400 -0.019 0.000 0.700 290 E CB -1.617 28.158 29.700 0.124 0.000 1.106 290 E HN 0.508 nan 8.360 nan 0.000 0.347 291 A N 1.592 124.358 122.820 -0.090 0.000 2.604 291 A HA -0.029 4.351 4.320 0.099 0.000 0.248 291 A C 1.079 178.634 177.584 -0.048 0.000 1.466 291 A CA 0.415 52.420 52.037 -0.054 0.000 1.222 291 A CB -0.651 18.326 19.000 -0.038 0.000 0.945 291 A HN 0.525 nan 8.150 nan 0.000 0.600 292 H N -3.534 115.603 119.070 0.112 0.000 3.233 292 H HA 0.274 4.890 4.556 0.100 0.000 0.263 292 H C -0.532 174.775 175.328 -0.034 0.000 1.168 292 H CA -0.623 55.428 56.048 0.005 0.000 1.159 292 H CB -0.260 29.451 29.762 -0.085 0.000 1.593 292 H HN 0.358 nan 8.280 nan 0.000 0.580 293 F N 1.814 121.734 119.950 -0.051 0.000 2.518 293 F HA 0.140 4.725 4.527 0.098 0.000 0.359 293 F C 1.178 176.987 175.800 0.015 0.000 1.118 293 F CA -0.067 57.957 58.000 0.041 0.000 1.287 293 F CB 1.200 40.215 39.000 0.023 0.000 1.132 293 F HN 0.045 nan 8.300 nan 0.000 0.587 294 L N 2.927 124.232 121.223 0.136 0.000 3.110 294 L HA 0.154 4.553 4.340 0.099 0.000 0.266 294 L C -0.099 176.737 176.870 -0.057 0.000 1.257 294 L CA -0.419 54.405 54.840 -0.027 0.000 1.038 294 L CB -0.515 41.462 42.059 -0.136 0.000 1.395 294 L HN 0.562 nan 8.230 nan 0.000 0.566 295 D N -0.773 119.659 120.400 0.053 0.000 2.339 295 D HA 0.102 4.802 4.640 0.099 0.000 0.245 295 D C -2.058 174.230 176.300 -0.020 0.000 1.115 295 D CA -1.624 52.381 54.000 0.008 0.000 0.917 295 D CB 1.469 42.300 40.800 0.051 0.000 1.192 295 D HN -0.144 nan 8.370 nan 0.000 0.428 296 P HA -0.163 nan 4.420 nan 0.000 0.216 296 P C 1.352 178.661 177.300 0.015 0.000 1.153 296 P CA 2.343 65.437 63.100 -0.010 0.000 0.858 296 P CB -0.010 31.702 31.700 0.021 0.000 0.789 297 A N -0.622 122.209 122.820 0.018 0.000 1.933 297 A HA -0.183 4.196 4.320 0.099 0.000 0.218 297 A C 2.292 179.841 177.584 -0.059 0.000 1.175 297 A CA 2.218 54.254 52.037 -0.001 0.000 0.628 297 A CB -1.512 17.482 19.000 -0.010 0.000 0.814 297 A HN 0.174 nan 8.150 nan 0.000 0.444 298 S N 0.241 115.902 115.700 -0.064 0.000 2.356 298 S HA -0.138 4.391 4.470 0.099 0.000 0.223 298 S C 1.815 176.304 174.600 -0.185 0.000 1.032 298 S CA 1.521 59.540 58.200 -0.302 0.000 1.005 298 S CB -0.600 62.548 63.200 -0.088 0.000 0.867 298 S HN 0.561 nan 8.310 nan 0.000 0.449 299 I N 2.279 122.828 120.570 -0.035 0.000 2.127 299 I HA -0.270 3.959 4.170 0.099 0.000 0.241 299 I C 2.843 179.005 176.117 0.075 0.000 1.075 299 I CA 1.262 62.595 61.300 0.056 0.000 1.334 299 I CB -0.720 37.343 38.000 0.104 0.000 1.040 299 I HN 0.283 nan 8.210 nan 0.000 0.405 300 A N 0.829 123.685 122.820 0.060 0.000 1.917 300 A HA -0.240 4.140 4.320 0.099 0.000 0.219 300 A C 2.531 180.181 177.584 0.110 0.000 1.182 300 A CA 2.272 54.362 52.037 0.088 0.000 0.633 300 A CB -0.933 18.105 19.000 0.064 0.000 0.819 300 A HN 0.482 nan 8.150 nan 0.000 0.448 301 A N -0.764 122.066 122.820 0.016 0.000 1.930 301 A HA -0.100 4.280 4.320 0.099 0.000 0.217 301 A C 2.235 179.895 177.584 0.126 0.000 1.175 301 A CA 1.336 53.407 52.037 0.057 0.000 0.627 301 A CB -0.423 18.483 19.000 -0.158 0.000 0.815 301 A HN 0.545 nan 8.150 nan 0.000 0.443 302 R N -0.853 119.649 120.500 0.003 0.000 2.073 302 R HA -0.127 4.273 4.340 0.099 0.000 0.234 302 R C 2.426 178.797 176.300 0.119 0.000 1.134 302 R CA 1.328 57.415 56.100 -0.022 0.000 0.952 302 R CB -0.695 29.547 30.300 -0.096 0.000 0.850 302 R HN 0.531 nan 8.270 nan 0.000 0.433 303 G N 0.122 109.045 108.800 0.204 0.000 2.418 303 G HA2 -0.298 3.721 3.960 0.099 0.000 0.217 303 G HA3 -0.298 3.721 3.960 0.099 0.000 0.217 303 G C 1.140 176.189 174.900 0.249 0.000 1.158 303 G CA 0.618 45.865 45.100 0.245 0.000 0.771 303 G HN 0.479 nan 8.290 nan 0.000 0.545 304 W N 1.807 123.159 121.300 0.087 0.000 2.333 304 W HA 0.003 4.694 4.660 0.050 0.000 0.316 304 W C 2.713 179.314 176.519 0.137 0.000 1.215 304 W CA 2.526 59.933 57.345 0.104 0.000 1.278 304 W CB -0.359 29.143 29.460 0.069 0.000 1.154 304 W HN 0.228 nan 8.180 nan 0.000 0.486 305 A N 0.535 123.369 122.820 0.023 0.000 2.019 305 A HA -0.019 4.360 4.320 0.099 0.000 0.219 305 A C 2.043 179.534 177.584 -0.156 0.000 1.164 305 A CA 2.318 54.201 52.037 -0.256 0.000 0.644 305 A CB -1.421 17.566 19.000 -0.022 0.000 0.805 305 A HN 0.479 nan 8.150 nan 0.000 0.449 306 A N -1.114 121.712 122.820 0.009 0.000 1.968 306 A HA -0.043 4.336 4.320 0.099 0.000 0.217 306 A C 1.929 179.532 177.584 0.033 0.000 1.169 306 A CA 1.786 53.876 52.037 0.090 0.000 0.638 306 A CB -0.745 18.440 19.000 0.309 0.000 0.812 306 A HN 0.745 nan 8.150 nan 0.000 0.446 307 H N 0.123 119.151 119.070 -0.070 0.000 2.267 307 H HA -0.088 4.517 4.556 0.081 0.000 0.297 307 H C 2.208 177.441 175.328 -0.158 0.000 1.080 307 H CA 2.203 58.195 56.048 -0.094 0.000 1.278 307 H CB -0.170 29.541 29.762 -0.085 0.000 1.365 307 H HN 0.379 nan 8.280 nan 0.000 0.489 308 R N -0.171 120.136 120.500 -0.321 0.000 2.133 308 R HA -0.192 4.207 4.340 0.099 0.000 0.247 308 R C 2.464 178.615 176.300 -0.249 0.000 1.151 308 R CA 1.181 57.070 56.100 -0.352 0.000 0.971 308 R CB -0.423 29.607 30.300 -0.451 0.000 0.866 308 R HN 0.471 nan 8.270 nan 0.000 0.447 309 A N 0.888 123.597 122.820 -0.185 0.000 1.897 309 A HA -0.097 4.283 4.320 0.099 0.000 0.215 309 A C 2.087 179.600 177.584 -0.119 0.000 1.181 309 A CA 0.794 52.762 52.037 -0.114 0.000 0.620 309 A CB -0.271 18.693 19.000 -0.059 0.000 0.821 309 A HN 0.183 nan 8.150 nan 0.000 0.443 310 R N -0.433 119.982 120.500 -0.141 0.000 2.083 310 R HA -0.136 4.263 4.340 0.099 0.000 0.237 310 R C 2.266 178.459 176.300 -0.178 0.000 1.137 310 R CA 1.323 57.342 56.100 -0.136 0.000 0.951 310 R CB -0.477 29.755 30.300 -0.113 0.000 0.851 310 R HN 0.486 nan 8.270 nan 0.000 0.434 311 A N 0.884 123.521 122.820 -0.306 0.000 2.216 311 A HA -0.118 4.261 4.320 0.099 0.000 0.214 311 A C 0.228 177.726 177.584 -0.144 0.000 1.160 311 A CA 0.822 52.706 52.037 -0.256 0.000 0.725 311 A CB -0.272 18.501 19.000 -0.378 0.000 0.784 311 A HN 0.532 nan 8.150 nan 0.000 0.472 312 N N -1.229 117.397 118.700 -0.123 0.000 2.780 312 N HA -0.149 4.651 4.740 0.099 0.000 0.248 312 N C 0.335 175.808 175.510 -0.061 0.000 1.102 312 N CA 1.267 54.272 53.050 -0.075 0.000 0.697 312 N CB -1.350 37.105 38.487 -0.054 0.000 1.028 312 N HN 0.782 nan 8.380 nan 0.000 0.554 313 E N -1.597 118.555 120.200 -0.080 0.000 2.447 313 E HA 0.267 4.676 4.350 0.099 0.000 0.204 313 E C -0.452 176.133 176.600 -0.025 0.000 0.977 313 E CA 0.274 56.645 56.400 -0.048 0.000 0.950 313 E CB 0.583 30.249 29.700 -0.057 0.000 0.975 313 E HN 0.191 nan 8.360 nan 0.000 0.496 314 S N -0.010 115.663 115.700 -0.045 0.000 2.535 314 S HA 0.515 5.044 4.470 0.099 0.000 0.272 314 S C -1.225 173.357 174.600 -0.029 0.000 1.149 314 S CA -0.837 57.348 58.200 -0.025 0.000 0.888 314 S CB 1.879 65.042 63.200 -0.063 0.000 1.110 314 S HN 0.230 nan 8.310 nan 0.000 0.463 315 A N 1.967 124.785 122.820 -0.003 0.000 2.366 315 A HA 0.692 5.072 4.320 0.099 0.000 0.272 315 A C 0.011 177.591 177.584 -0.008 0.000 1.135 315 A CA -0.134 51.904 52.037 0.002 0.000 0.804 315 A CB 0.154 19.167 19.000 0.023 0.000 1.064 315 A HN 0.582 nan 8.150 nan 0.000 0.499 316 T N 2.760 117.307 114.554 -0.011 0.000 2.829 316 T HA 0.610 5.019 4.350 0.099 0.000 0.280 316 T C -0.464 174.238 174.700 0.002 0.000 0.999 316 T CA 0.043 62.132 62.100 -0.019 0.000 0.983 316 T CB 0.556 69.401 68.868 -0.038 0.000 0.968 316 T HN 0.456 nan 8.240 nan 0.000 0.446 317 I N 3.737 124.313 120.570 0.009 0.000 2.499 317 I HA 0.469 4.698 4.170 0.099 0.000 0.288 317 I C -0.575 175.550 176.117 0.014 0.000 1.048 317 I CA -0.766 60.551 61.300 0.029 0.000 1.062 317 I CB 1.657 39.705 38.000 0.081 0.000 1.238 317 I HN 0.307 nan 8.210 nan 0.000 0.426 321 A N 1.610 124.510 122.820 0.133 0.000 2.081 321 A HA 0.344 4.723 4.320 0.099 0.000 0.214 321 A C 1.275 178.857 177.584 -0.003 0.000 1.158 321 A CA 1.372 53.444 52.037 0.059 0.000 0.724 321 A CB -0.292 18.733 19.000 0.041 0.000 0.826 321 A HN 1.447 nan 8.150 nan 0.000 0.463 322 T N -0.866 113.672 114.554 -0.028 0.000 3.331 322 T HA 0.534 4.944 4.350 0.099 0.000 0.381 322 T C -3.061 171.653 174.700 0.024 0.000 1.656 322 T CA -2.189 59.875 62.100 -0.060 0.000 1.453 322 T CB 0.850 69.611 68.868 -0.178 0.000 1.066 322 T HN -0.044 nan 8.240 nan 0.000 0.655 323 P HA 0.216 nan 4.420 nan 0.000 0.268 323 P C -2.585 174.769 177.300 0.090 0.000 1.208 323 P CA -1.134 62.012 63.100 0.077 0.000 0.777 323 P CB -0.406 31.333 31.700 0.064 0.000 0.875 324 P HA 0.137 nan 4.420 nan 0.000 0.267 324 P C 0.924 178.295 177.300 0.118 0.000 1.205 324 P CA 0.976 64.171 63.100 0.158 0.000 0.765 324 P CB 0.158 32.014 31.700 0.260 0.000 0.828 325 G N 1.750 110.579 108.800 0.049 0.000 2.428 325 G HA2 -0.159 3.860 3.960 0.099 0.000 0.199 325 G HA3 -0.159 3.860 3.960 0.099 0.000 0.199 325 G C 0.183 175.073 174.900 -0.016 0.000 1.005 325 G CA 0.122 45.224 45.100 0.004 0.000 0.671 325 G HN 0.755 nan 8.290 nan 0.000 0.485 326 T N 0.053 114.600 114.554 -0.012 0.000 2.909 326 T HA 0.598 5.007 4.350 0.099 0.000 0.289 326 T C 0.454 175.120 174.700 -0.058 0.000 1.005 326 T CA 0.586 62.663 62.100 -0.038 0.000 1.084 326 T CB 1.718 70.561 68.868 -0.042 0.000 0.975 326 T HN 1.147 nan 8.240 nan 0.000 0.509 327 S N 0.273 115.928 115.700 -0.074 0.000 2.526 327 S HA 0.268 4.797 4.470 0.099 0.000 0.220 327 S C -0.995 173.534 174.600 -0.119 0.000 1.159 327 S CA -0.916 57.227 58.200 -0.094 0.000 1.196 327 S CB -0.044 63.111 63.200 -0.076 0.000 1.225 327 S HN 0.781 nan 8.310 nan 0.000 0.432 328 D N 1.761 122.077 120.400 -0.141 0.000 2.454 328 D HA 0.280 4.980 4.640 0.099 0.000 0.225 328 D C 0.841 176.978 176.300 -0.272 0.000 1.081 328 D CA -0.433 53.469 54.000 -0.164 0.000 0.864 328 D CB 1.040 41.760 40.800 -0.132 0.000 1.040 328 D HN 0.343 nan 8.370 nan 0.000 0.517 329 E N 2.127 122.072 120.200 -0.424 0.000 2.333 329 E HA -0.083 4.326 4.350 0.099 0.000 0.198 329 E C 0.103 176.149 176.600 -0.923 0.000 1.007 329 E CA 0.721 56.651 56.400 -0.783 0.000 0.845 329 E CB 0.149 29.125 29.700 -1.207 0.000 0.766 329 E HN 0.488 nan 8.360 nan 0.000 0.507 330 F N 0.478 120.286 119.950 -0.237 0.000 2.593 330 F HA 0.267 4.853 4.527 0.100 0.000 0.336 330 F C -2.191 173.474 175.800 -0.224 0.000 1.491 330 F CA -2.068 55.788 58.000 -0.240 0.000 1.114 330 F CB 0.977 39.866 39.000 -0.186 0.000 1.468 330 F HN -0.097 nan 8.300 nan 0.000 0.579 331 P HA 0.168 nan 4.420 nan 0.000 0.293 331 P C -0.302 176.916 177.300 -0.137 0.000 1.304 331 P CA -0.202 62.800 63.100 -0.164 0.000 0.767 331 P CB 0.801 32.408 31.700 -0.154 0.000 1.247 332 H N -1.203 117.791 119.070 -0.127 0.000 2.757 332 H HA 0.335 4.950 4.556 0.099 0.000 0.370 332 H C 0.494 175.558 175.328 -0.440 0.000 1.172 332 H CA 0.211 56.127 56.048 -0.220 0.000 1.426 332 H CB 0.463 30.138 29.762 -0.146 0.000 1.438 332 H HN 0.441 nan 8.280 nan 0.000 0.612 333 S N 0.931 116.435 115.700 -0.326 0.000 2.618 333 S HA 0.202 4.732 4.470 0.099 0.000 0.277 333 S C 0.478 174.931 174.600 -0.246 0.000 1.138 333 S CA -1.120 56.869 58.200 -0.351 0.000 0.844 333 S CB 1.598 64.719 63.200 -0.130 0.000 1.127 333 S HN 0.595 nan 8.310 nan 0.000 0.474 334 N N 1.030 119.709 118.700 -0.034 0.000 2.058 334 N HA 0.085 4.884 4.740 0.099 0.000 0.191 334 N C 0.849 176.392 175.510 0.054 0.000 1.037 334 N CA 1.758 54.883 53.050 0.125 0.000 0.848 334 N CB -0.732 37.827 38.487 0.121 0.000 1.021 334 N HN 0.883 nan 8.380 nan 0.000 0.422 335 G N -0.086 108.727 108.800 0.022 0.000 2.448 335 G HA2 0.393 4.412 3.960 0.099 0.000 0.324 335 G HA3 0.393 4.412 3.960 0.099 0.000 0.324 335 G C -0.815 174.087 174.900 0.003 0.000 1.203 335 G CA -0.484 44.625 45.100 0.016 0.000 0.954 335 G HN 0.008 nan 8.290 nan 0.000 0.480 336 E N -0.124 120.078 120.200 0.003 0.000 2.413 336 E HA 0.128 4.538 4.350 0.099 0.000 0.263 336 E C -0.151 176.444 176.600 -0.009 0.000 1.015 336 E CA 0.517 56.914 56.400 -0.005 0.000 0.916 336 E CB 0.925 30.621 29.700 -0.006 0.000 0.947 336 E HN 0.269 nan 8.360 nan 0.000 0.440 337 I N 2.312 122.871 120.570 -0.018 0.000 2.441 337 I HA 0.142 4.372 4.170 0.099 0.000 0.295 337 I C 0.208 176.301 176.117 -0.040 0.000 0.994 337 I CA -0.512 60.777 61.300 -0.018 0.000 1.144 337 I CB 1.603 39.593 38.000 -0.016 0.000 1.314 337 I HN 0.479 nan 8.210 nan 0.000 0.445 338 E N 5.866 126.037 120.200 -0.049 0.000 2.105 338 E HA 0.113 4.523 4.350 0.099 0.000 0.285 338 E C -1.123 175.406 176.600 -0.118 0.000 1.055 338 E CA -0.603 55.740 56.400 -0.095 0.000 0.843 338 E CB 0.643 30.278 29.700 -0.109 0.000 1.067 338 E HN 0.415 nan 8.360 nan 0.000 0.398 339 D N 3.543 123.879 120.400 -0.106 0.000 2.225 339 D HA 0.260 4.959 4.640 0.099 0.000 0.248 339 D C -0.825 175.399 176.300 -0.126 0.000 1.096 339 D CA -0.274 53.710 54.000 -0.026 0.000 0.863 339 D CB 1.874 42.593 40.800 -0.136 0.000 1.156 339 D HN 0.142 nan 8.370 nan 0.000 0.450 340 V N 3.033 122.844 119.914 -0.173 0.000 2.488 340 V HA 0.121 4.301 4.120 0.099 0.000 0.293 340 V C -0.041 175.784 176.094 -0.449 0.000 1.027 340 V CA -0.833 61.280 62.300 -0.312 0.000 0.862 340 V CB 1.931 33.487 31.823 -0.444 0.000 1.008 340 V HN 0.402 nan 8.190 nan 0.000 0.428 341 Q N 2.660 122.164 119.800 -0.495 0.000 2.323 341 Q HA 0.511 4.911 4.340 0.099 0.000 0.257 341 Q C -0.281 175.481 176.000 -0.396 0.000 1.022 341 Q CA 0.327 55.708 55.803 -0.705 0.000 0.919 341 Q CB 1.385 29.868 28.738 -0.425 0.000 1.220 341 Q HN 0.880 nan 8.270 nan 0.000 0.427 342 T N 2.145 116.489 114.554 -0.349 0.000 2.840 342 T HA 0.161 4.571 4.350 0.099 0.000 0.317 342 T C -1.423 173.242 174.700 -0.059 0.000 1.401 342 T CA -0.823 61.168 62.100 -0.182 0.000 1.028 342 T CB 1.207 69.927 68.868 -0.248 0.000 1.317 342 T HN 0.407 nan 8.240 nan 0.000 0.495 343 D N 2.189 122.615 120.400 0.042 0.000 2.455 343 D HA 0.323 5.023 4.640 0.099 0.000 0.241 343 D C -0.095 176.291 176.300 0.143 0.000 1.138 343 D CA 0.587 54.655 54.000 0.114 0.000 0.877 343 D CB 0.371 41.300 40.800 0.214 0.000 1.187 343 D HN 0.427 nan 8.370 nan 0.000 0.451 344 I N 3.914 124.499 120.570 0.026 0.000 2.468 344 I HA 0.183 4.412 4.170 0.099 0.000 0.285 344 I C -2.180 173.866 176.117 -0.119 0.000 1.039 344 I CA -1.874 59.384 61.300 -0.070 0.000 1.074 344 I CB 2.205 40.217 38.000 0.019 0.000 1.228 344 I HN 0.072 nan 8.210 nan 0.000 0.436 345 P HA 0.164 nan 4.420 nan 0.000 0.271 345 P C 0.345 177.701 177.300 0.093 0.000 1.218 345 P CA -0.157 62.807 63.100 -0.226 0.000 0.780 345 P CB 1.275 32.638 31.700 -0.561 0.000 0.901 346 S N 0.298 116.033 115.700 0.058 0.000 2.514 346 S HA 0.054 4.583 4.470 0.099 0.000 0.223 346 S C 0.530 175.117 174.600 -0.021 0.000 1.046 346 S CA -0.311 57.913 58.200 0.040 0.000 0.914 346 S CB -0.208 63.026 63.200 0.056 0.000 0.807 346 S HN 0.674 nan 8.310 nan 0.000 0.497 347 E N 1.635 121.853 120.200 0.030 0.000 2.235 347 E HA 0.613 5.022 4.350 0.099 0.000 0.265 347 E C -3.152 173.526 176.600 0.130 0.000 0.940 347 E CA -2.791 53.627 56.400 0.031 0.000 0.819 347 E CB 0.186 29.905 29.700 0.032 0.000 1.206 347 E HN -0.070 nan 8.360 nan 0.000 0.409 348 P HA -0.050 nan 4.420 nan 0.000 0.264 348 P C -1.297 176.108 177.300 0.175 0.000 1.179 348 P CA 0.325 63.467 63.100 0.070 0.000 0.763 348 P CB 0.059 31.700 31.700 -0.098 0.000 0.806 349 W N 2.284 123.561 121.300 -0.037 0.000 2.864 349 W HA 0.515 5.235 4.660 0.099 0.000 0.343 349 W C -0.104 176.422 176.519 0.012 0.000 1.109 349 W CA -0.847 56.503 57.345 0.008 0.000 1.192 349 W CB 0.600 30.092 29.460 0.053 0.000 1.426 349 W HN 0.273 nan 8.180 nan 0.000 0.529 350 N N 0.648 119.385 118.700 0.061 0.000 2.200 350 N HA 0.283 5.083 4.740 0.099 0.000 0.224 350 N C -0.680 174.876 175.510 0.077 0.000 1.179 350 N CA 0.005 53.023 53.050 -0.053 0.000 0.877 350 N CB 1.156 39.620 38.487 -0.037 0.000 1.072 350 N HN 0.583 nan 8.380 nan 0.000 0.519 351 T N -2.424 112.303 114.554 0.289 0.000 3.168 351 T HA 0.460 4.869 4.350 0.099 0.000 0.373 351 T C 0.182 175.065 174.700 0.306 0.000 1.681 351 T CA 0.075 62.322 62.100 0.245 0.000 1.135 351 T CB 0.475 69.420 68.868 0.129 0.000 1.477 351 T HN 0.607 nan 8.240 nan 0.000 0.480 352 G N 2.803 111.684 108.800 0.136 0.000 2.232 352 G HA2 -0.146 3.874 3.960 0.099 0.000 0.226 352 G HA3 -0.146 3.874 3.960 0.099 0.000 0.226 352 G C 0.252 174.896 174.900 -0.427 0.000 0.996 352 G CA 0.386 45.395 45.100 -0.152 0.000 0.626 352 G HN 0.934 nan 8.290 nan 0.000 0.509 353 H N 0.753 119.820 119.070 -0.005 0.000 2.587 353 H HA 0.238 4.853 4.556 0.099 0.000 0.245 353 H C 0.685 175.868 175.328 -0.241 0.000 1.238 353 H CA 0.124 55.987 56.048 -0.309 0.000 0.963 353 H CB 0.508 29.684 29.762 -0.978 0.000 1.904 353 H HN 0.257 nan 8.280 nan 0.000 0.584 354 D N 1.140 121.601 120.400 0.102 0.000 2.190 354 D HA -0.216 4.484 4.640 0.099 0.000 0.200 354 D C 2.209 178.553 176.300 0.072 0.000 0.992 354 D CA 0.966 55.040 54.000 0.123 0.000 0.854 354 D CB -0.296 40.579 40.800 0.124 0.000 0.936 354 D HN 0.666 nan 8.370 nan 0.000 0.462 355 W N 1.299 122.615 121.300 0.027 0.000 2.331 355 W HA -0.176 4.543 4.660 0.099 0.000 0.291 355 W C 1.634 178.120 176.519 -0.055 0.000 1.214 355 W CA 0.391 57.714 57.345 -0.037 0.000 1.228 355 W CB -1.157 28.240 29.460 -0.104 0.000 1.135 355 W HN 0.026 nan 8.180 nan 0.000 0.537 356 I N 1.262 121.425 120.570 -0.679 0.000 2.142 356 I HA -0.320 3.909 4.170 0.099 0.000 0.240 356 I C 2.576 178.648 176.117 -0.075 0.000 1.078 356 I CA 1.766 62.650 61.300 -0.694 0.000 1.343 356 I CB -0.521 36.955 38.000 -0.873 0.000 1.046 356 I HN -0.062 nan 8.210 nan 0.000 0.405 357 L N -0.171 121.093 121.223 0.068 0.000 2.416 357 L HA 0.137 4.536 4.340 0.099 0.000 0.216 357 L C 2.608 179.543 176.870 0.108 0.000 1.098 357 L CA 0.523 55.461 54.840 0.163 0.000 0.840 357 L CB -0.520 41.643 42.059 0.174 0.000 0.981 357 L HN 0.109 nan 8.230 nan 0.000 0.462 358 A N -0.798 122.077 122.820 0.091 0.000 1.978 358 A HA -0.187 4.193 4.320 0.099 0.000 0.220 358 A C 1.124 178.757 177.584 0.083 0.000 1.170 358 A CA 1.060 53.150 52.037 0.088 0.000 0.636 358 A CB -0.437 18.625 19.000 0.103 0.000 0.810 358 A HN 0.308 nan 8.150 nan 0.000 0.448 359 D N -0.662 119.791 120.400 0.088 0.000 2.343 359 D HA 0.226 4.925 4.640 0.099 0.000 0.255 359 D C 0.632 176.949 176.300 0.030 0.000 1.187 359 D CA -0.025 54.019 54.000 0.074 0.000 0.875 359 D CB 0.974 41.833 40.800 0.098 0.000 1.136 359 D HN -0.084 nan 8.370 nan 0.000 0.469 360 K N 2.554 122.967 120.400 0.023 0.000 2.211 360 K HA 0.072 4.451 4.320 0.099 0.000 0.201 360 K C 0.312 176.890 176.600 -0.036 0.000 1.052 360 K CA 0.239 56.525 56.287 -0.001 0.000 0.973 360 K CB -0.121 32.388 32.500 0.015 0.000 0.766 360 K HN 0.383 nan 8.250 nan 0.000 0.466 361 R N 2.412 122.900 120.500 -0.020 0.000 2.566 361 R HA -0.030 4.369 4.340 0.099 0.000 0.273 361 R C -2.183 174.060 176.300 -0.096 0.000 0.981 361 R CA -0.683 55.399 56.100 -0.030 0.000 1.091 361 R CB -0.866 29.438 30.300 0.007 0.000 0.924 361 R HN 0.082 nan 8.270 nan 0.000 0.411 362 P HA -0.069 nan 4.420 nan 0.000 0.261 362 P C -0.628 176.588 177.300 -0.140 0.000 1.183 362 P CA 0.418 63.444 63.100 -0.122 0.000 0.761 362 P CB 0.787 32.458 31.700 -0.049 0.000 0.785 363 T N 2.118 116.510 114.554 -0.269 0.000 2.885 363 T HA 0.597 5.007 4.350 0.099 0.000 0.285 363 T C -0.414 174.264 174.700 -0.037 0.000 1.019 363 T CA -0.316 61.658 62.100 -0.210 0.000 1.010 363 T CB 1.393 69.975 68.868 -0.478 0.000 1.022 363 T HN 0.389 nan 8.240 nan 0.000 0.466 364 A N 2.478 125.327 122.820 0.049 0.000 2.288 364 A HA 0.651 5.031 4.320 0.099 0.000 0.320 364 A C -1.486 176.157 177.584 0.097 0.000 1.217 364 A CA -0.641 51.411 52.037 0.024 0.000 0.840 364 A CB 0.686 19.658 19.000 -0.047 0.000 1.179 364 A HN 0.750 nan 8.150 nan 0.000 0.504 365 W N 4.244 125.472 121.300 -0.120 0.000 2.475 365 W HA 0.611 5.330 4.660 0.099 0.000 0.320 365 W C -2.116 174.286 176.519 -0.196 0.000 1.022 365 W CA -2.041 55.293 57.345 -0.018 0.000 1.240 365 W CB 1.042 30.584 29.460 0.136 0.000 1.328 365 W HN 0.529 nan 8.180 nan 0.000 0.439 366 F N 6.768 127.068 119.950 0.583 0.000 2.421 366 F HA 0.358 4.945 4.527 0.099 0.000 0.358 366 F C 0.414 176.414 175.800 0.333 0.000 1.115 366 F CA -0.176 58.039 58.000 0.358 0.000 1.160 366 F CB 0.507 39.667 39.000 0.266 0.000 1.123 366 F HN -0.090 nan 8.300 nan 0.000 0.508 367 L N 5.265 126.652 121.223 0.273 0.000 2.304 367 L HA 0.471 4.871 4.340 0.099 0.000 0.268 367 L C -1.568 175.407 176.870 0.173 0.000 1.010 367 L CA -1.883 53.039 54.840 0.138 0.000 0.813 367 L CB 1.755 43.753 42.059 -0.102 0.000 1.315 367 L HN 0.266 nan 8.230 nan 0.000 0.445 368 P HA -0.009 nan 4.420 nan 0.000 0.227 368 P C -0.395 177.069 177.300 0.274 0.000 1.161 368 P CA 0.560 63.797 63.100 0.228 0.000 0.788 368 P CB 0.328 32.168 31.700 0.233 0.000 0.822 369 S N -2.115 113.673 115.700 0.146 0.000 2.541 369 S HA 0.351 4.880 4.470 0.099 0.000 0.271 369 S C 0.652 175.246 174.600 -0.010 0.000 1.133 369 S CA -0.737 57.488 58.200 0.043 0.000 0.876 369 S CB 0.774 63.937 63.200 -0.061 0.000 1.105 369 S HN -0.304 nan 8.310 nan 0.000 0.470 370 I N 1.632 122.185 120.570 -0.028 0.000 2.236 370 I HA -0.178 4.052 4.170 0.099 0.000 0.249 370 I C 2.674 178.754 176.117 -0.061 0.000 1.102 370 I CA 1.695 62.972 61.300 -0.039 0.000 1.365 370 I CB -1.119 36.858 38.000 -0.038 0.000 1.051 370 I HN 0.923 nan 8.210 nan 0.000 0.420 371 R N 0.991 121.447 120.500 -0.074 0.000 2.075 371 R HA -0.120 4.279 4.340 0.099 0.000 0.232 371 R C 2.330 178.585 176.300 -0.075 0.000 1.126 371 R CA 1.580 57.634 56.100 -0.077 0.000 0.963 371 R CB -0.130 30.116 30.300 -0.089 0.000 0.858 371 R HN 0.267 nan 8.270 nan 0.000 0.435 372 A N 1.066 123.847 122.820 -0.065 0.000 1.877 372 A HA -0.069 4.310 4.320 0.099 0.000 0.216 372 A C 2.424 179.923 177.584 -0.142 0.000 1.186 372 A CA 1.621 53.609 52.037 -0.081 0.000 0.620 372 A CB -0.844 18.129 19.000 -0.044 0.000 0.822 372 A HN 0.554 nan 8.150 nan 0.000 0.443 373 A N 0.529 123.269 122.820 -0.133 0.000 1.892 373 A HA -0.260 4.119 4.320 0.099 0.000 0.218 373 A C 1.967 179.458 177.584 -0.155 0.000 1.188 373 A CA 1.985 53.922 52.037 -0.167 0.000 0.631 373 A CB -0.750 18.187 19.000 -0.106 0.000 0.822 373 A HN 0.572 nan 8.150 nan 0.000 0.447 374 N N 0.135 118.768 118.700 -0.113 0.000 2.069 374 N HA -0.075 4.724 4.740 0.099 0.000 0.191 374 N C 1.087 176.527 175.510 -0.116 0.000 1.031 374 N CA 1.058 54.047 53.050 -0.102 0.000 0.852 374 N CB -0.850 37.590 38.487 -0.079 0.000 1.018 374 N HN 0.297 nan 8.380 nan 0.000 0.423 378 A N 0.102 122.843 122.820 -0.131 0.000 1.978 378 A HA -0.056 4.323 4.320 0.099 0.000 0.220 378 A C 2.313 179.820 177.584 -0.128 0.000 1.170 378 A CA 2.748 54.718 52.037 -0.111 0.000 0.636 378 A CB -0.657 18.285 19.000 -0.096 0.000 0.810 378 A HN 1.135 nan 8.150 nan 0.000 0.448 379 S N -0.864 114.739 115.700 -0.162 0.000 2.414 379 S HA 0.036 4.566 4.470 0.099 0.000 0.227 379 S C 1.791 176.257 174.600 -0.223 0.000 1.022 379 S CA 0.936 59.021 58.200 -0.192 0.000 0.958 379 S CB -0.399 62.673 63.200 -0.214 0.000 0.797 379 S HN 0.491 nan 8.310 nan 0.000 0.493 380 L N 0.570 121.653 121.223 -0.234 0.000 2.217 380 L HA 0.143 4.543 4.340 0.099 0.000 0.211 380 L C 2.760 179.548 176.870 -0.135 0.000 1.107 380 L CA 0.754 55.452 54.840 -0.238 0.000 0.783 380 L CB -0.331 41.508 42.059 -0.368 0.000 0.919 380 L HN 0.176 nan 8.230 nan 0.000 0.442 381 R N 0.176 120.608 120.500 -0.113 0.000 2.153 381 R HA -0.053 4.347 4.340 0.099 0.000 0.218 381 R C 2.174 178.435 176.300 -0.065 0.000 1.072 381 R CA 0.696 56.757 56.100 -0.065 0.000 0.990 381 R CB 0.016 30.282 30.300 -0.057 0.000 0.889 381 R HN 0.316 nan 8.270 nan 0.000 0.452 382 K N 0.288 120.633 120.400 -0.090 0.000 2.148 382 K HA -0.028 4.351 4.320 0.099 0.000 0.204 382 K C 1.810 178.360 176.600 -0.084 0.000 1.050 382 K CA 1.216 57.451 56.287 -0.085 0.000 0.942 382 K CB 0.021 32.459 32.500 -0.103 0.000 0.724 382 K HN 0.083 nan 8.250 nan 0.000 0.446 383 A N 0.544 123.301 122.820 -0.104 0.000 2.239 383 A HA 0.107 4.487 4.320 0.099 0.000 0.209 383 A C 1.373 178.933 177.584 -0.040 0.000 1.171 383 A CA 0.997 52.979 52.037 -0.092 0.000 0.768 383 A CB -0.486 18.433 19.000 -0.134 0.000 0.790 383 A HN 0.448 nan 8.150 nan 0.000 0.478 384 G N -1.035 107.749 108.800 -0.027 0.000 2.141 384 G HA2 -0.210 3.810 3.960 0.099 0.000 0.242 384 G HA3 -0.210 3.810 3.960 0.099 0.000 0.242 384 G C 0.083 175.003 174.900 0.033 0.000 0.982 384 G CA 0.351 45.451 45.100 0.000 0.000 0.662 384 G HN 0.424 nan 8.290 nan 0.000 0.527 385 K N 0.937 121.370 120.400 0.055 0.000 2.090 385 K HA 0.650 5.029 4.320 0.099 0.000 0.250 385 K C 0.780 177.442 176.600 0.103 0.000 1.004 385 K CA 0.066 56.429 56.287 0.128 0.000 0.919 385 K CB 1.154 33.814 32.500 0.267 0.000 1.045 385 K HN 0.565 nan 8.250 nan 0.000 0.471 386 S N -0.483 115.294 115.700 0.127 0.000 2.554 386 S HA 0.586 5.116 4.470 0.099 0.000 0.278 386 S C -0.013 174.674 174.600 0.145 0.000 1.242 386 S CA -0.865 57.394 58.200 0.097 0.000 1.051 386 S CB 1.072 64.314 63.200 0.070 0.000 0.986 386 S HN 0.229 nan 8.310 nan 0.000 0.502 387 V N 2.328 122.296 119.914 0.090 0.000 2.760 387 V HA 0.573 4.752 4.120 0.099 0.000 0.309 387 V C -0.803 175.321 176.094 0.050 0.000 1.077 387 V CA -0.697 61.659 62.300 0.094 0.000 0.910 387 V CB 2.077 33.918 31.823 0.030 0.000 1.008 387 V HN 0.859 nan 8.190 nan 0.000 0.424 388 V N 4.403 124.353 119.914 0.060 0.000 2.588 388 V HA 0.542 4.721 4.120 0.099 0.000 0.304 388 V C -0.578 175.527 176.094 0.019 0.000 1.042 388 V CA -0.654 61.664 62.300 0.030 0.000 0.877 388 V CB 2.239 34.085 31.823 0.038 0.000 0.996 388 V HN 0.598 nan 8.190 nan 0.000 0.425 389 V N 5.855 125.767 119.914 -0.004 0.000 2.313 389 V HA 0.389 4.568 4.120 0.099 0.000 0.278 389 V C -0.260 175.833 176.094 -0.000 0.000 1.017 389 V CA -0.570 61.722 62.300 -0.013 0.000 0.823 389 V CB 1.346 33.147 31.823 -0.036 0.000 1.010 389 V HN 0.574 nan 8.190 nan 0.000 0.443 390 L N 4.990 126.220 121.223 0.013 0.000 2.367 390 L HA 0.502 4.901 4.340 0.099 0.000 0.275 390 L C 0.084 176.976 176.870 0.036 0.000 1.129 390 L CA 0.665 55.524 54.840 0.033 0.000 0.839 390 L CB 0.669 42.757 42.059 0.048 0.000 1.133 390 L HN 0.949 nan 8.230 nan 0.000 0.453 391 N N 0.947 119.671 118.700 0.040 0.000 3.217 391 N HA 0.150 4.950 4.740 0.099 0.000 0.236 391 N C -1.087 174.446 175.510 0.038 0.000 1.136 391 N CA -0.812 52.259 53.050 0.036 0.000 0.997 391 N CB 0.882 39.380 38.487 0.017 0.000 1.658 391 N HN 0.418 nan 8.380 nan 0.000 0.527 392 R N 2.765 123.287 120.500 0.037 0.000 3.892 392 R HA -0.092 4.308 4.340 0.099 0.000 0.229 392 R C 0.139 176.460 176.300 0.034 0.000 1.090 392 R CA 0.707 56.827 56.100 0.033 0.000 0.947 392 R CB -0.564 29.752 30.300 0.027 0.000 1.041 392 R HN 0.509 nan 8.270 nan 0.000 0.437 393 K N -0.318 120.110 120.400 0.046 0.000 2.479 393 K HA 0.282 4.662 4.320 0.099 0.000 0.284 393 K C 1.007 177.658 176.600 0.086 0.000 0.968 393 K CA -0.495 55.827 56.287 0.058 0.000 1.226 393 K CB 0.859 33.390 32.500 0.052 0.000 3.370 393 K HN 0.002 nan 8.250 nan 0.000 1.103 394 T N 0.178 114.821 114.554 0.148 0.000 3.205 394 T HA 0.236 4.645 4.350 0.099 0.000 0.238 394 T C 1.292 176.129 174.700 0.229 0.000 0.974 394 T CA 0.212 62.432 62.100 0.199 0.000 1.246 394 T CB -0.167 68.883 68.868 0.303 0.000 1.007 394 T HN 0.173 nan 8.240 nan 0.000 0.414 395 F N 1.841 121.790 119.950 -0.002 0.000 2.170 395 F HA 0.311 4.897 4.527 0.099 0.000 0.180 395 F C 0.939 176.738 175.800 -0.002 0.000 0.656 395 F CA -0.363 57.636 58.000 -0.002 0.000 1.090 395 F CB 0.309 39.309 39.000 -0.001 0.000 2.240 395 F HN 0.120 nan 8.300 nan 0.000 0.687 406 K N 2.921 123.336 120.400 0.024 0.000 2.562 406 K HA 0.282 4.662 4.320 0.099 0.000 0.206 406 K C -2.285 174.328 176.600 0.022 0.000 1.033 406 K CA -1.366 54.933 56.287 0.021 0.000 1.029 406 K CB 1.038 33.547 32.500 0.016 0.000 1.393 406 K HN 0.410 nan 8.250 nan 0.000 0.539 407 P HA 0.101 nan 4.420 nan 0.000 0.272 407 P C -0.262 177.053 177.300 0.025 0.000 1.230 407 P CA -0.274 62.852 63.100 0.043 0.000 0.788 407 P CB 1.036 32.773 31.700 0.062 0.000 0.949 408 D N -0.150 120.280 120.400 0.049 0.000 2.117 408 D HA -0.033 4.666 4.640 0.099 0.000 0.198 408 D C 0.229 176.418 176.300 -0.185 0.000 0.982 408 D CA 1.563 55.543 54.000 -0.034 0.000 0.828 408 D CB -0.070 40.789 40.800 0.098 0.000 0.967 408 D HN 0.319 nan 8.370 nan 0.000 0.464 409 F N -0.157 119.827 119.950 0.057 0.000 2.540 409 F HA 0.441 5.027 4.527 0.099 0.000 0.317 409 F C -0.084 175.743 175.800 0.046 0.000 1.104 409 F CA -0.847 57.199 58.000 0.076 0.000 0.913 409 F CB 1.976 41.040 39.000 0.107 0.000 1.170 409 F HN -0.352 nan 8.300 nan 0.000 0.450 410 I N 4.930 125.625 120.570 0.209 0.000 2.389 410 I HA 0.362 4.592 4.170 0.099 0.000 0.288 410 I C -1.044 175.129 176.117 0.094 0.000 0.999 410 I CA -0.526 60.842 61.300 0.113 0.000 1.129 410 I CB 1.360 39.385 38.000 0.042 0.000 1.288 410 I HN 0.317 nan 8.210 nan 0.000 0.444 411 L N 6.523 127.778 121.223 0.053 0.000 2.282 411 L HA 0.881 5.280 4.340 0.099 0.000 0.288 411 L C 0.074 176.916 176.870 -0.047 0.000 1.033 411 L CA -0.328 54.503 54.840 -0.015 0.000 0.807 411 L CB 1.405 43.420 42.059 -0.074 0.000 1.209 411 L HN 0.706 nan 8.230 nan 0.000 0.423 412 A N 1.028 123.802 122.820 -0.076 0.000 2.594 412 A HA 0.657 5.036 4.320 0.099 0.000 0.291 412 A C 0.287 177.952 177.584 0.136 0.000 1.105 412 A CA -0.115 51.931 52.037 0.015 0.000 0.694 412 A CB 1.692 20.704 19.000 0.020 0.000 1.291 412 A HN 0.731 nan 8.150 nan 0.000 0.410 413 T N -2.118 112.549 114.554 0.188 0.000 3.069 413 T HA 0.412 4.821 4.350 0.099 0.000 0.252 413 T C -0.048 174.838 174.700 0.311 0.000 1.053 413 T CA 0.890 63.134 62.100 0.241 0.000 0.964 413 T CB -0.477 68.483 68.868 0.153 0.000 1.005 413 T HN 1.113 nan 8.240 nan 0.000 0.532 414 D N 0.534 121.164 120.400 0.383 0.000 2.798 414 D HA 0.067 4.766 4.640 0.099 0.000 0.265 414 D C 0.362 176.904 176.300 0.403 0.000 1.223 414 D CA -0.817 53.378 54.000 0.325 0.000 0.743 414 D CB 0.262 41.183 40.800 0.201 0.000 1.276 414 D HN 0.200 nan 8.370 nan 0.000 0.421 415 I N -1.939 118.822 120.570 0.317 0.000 3.564 415 I HA 0.343 4.573 4.170 0.099 0.000 0.294 415 I C 1.932 178.269 176.117 0.367 0.000 1.289 415 I CA 0.574 62.084 61.300 0.349 0.000 1.325 415 I CB -0.202 37.910 38.000 0.188 0.000 1.039 415 I HN 0.395 nan 8.210 nan 0.000 0.474 416 A N 0.620 123.670 122.820 0.383 0.000 2.019 416 A HA -0.050 4.329 4.320 0.099 0.000 0.219 416 A C 1.236 178.926 177.584 0.177 0.000 1.164 416 A CA 1.147 53.400 52.037 0.359 0.000 0.644 416 A CB -0.431 18.751 19.000 0.303 0.000 0.805 416 A HN 0.551 nan 8.150 nan 0.000 0.449 420 A N -0.575 122.284 122.820 0.064 0.000 2.167 420 A HA 0.080 4.460 4.320 0.099 0.000 0.214 420 A C 1.859 179.475 177.584 0.054 0.000 1.151 420 A CA 1.788 53.864 52.037 0.066 0.000 0.735 420 A CB -0.841 18.194 19.000 0.057 0.000 0.802 420 A HN 0.985 nan 8.150 nan 0.000 0.467 421 N N -0.791 117.935 118.700 0.044 0.000 2.381 421 N HA -0.009 4.790 4.740 0.099 0.000 0.182 421 N C 0.303 175.839 175.510 0.044 0.000 1.025 421 N CA 0.043 53.115 53.050 0.036 0.000 0.888 421 N CB -0.619 37.884 38.487 0.026 0.000 0.965 421 N HN 0.230 nan 8.380 nan 0.000 0.438 422 L N 1.445 122.702 121.223 0.057 0.000 2.848 422 L HA -0.173 4.226 4.340 0.099 0.000 0.286 422 L C 0.101 177.003 176.870 0.053 0.000 1.150 422 L CA 0.318 55.195 54.840 0.061 0.000 0.958 422 L CB -0.388 41.721 42.059 0.084 0.000 1.322 422 L HN 0.482 nan 8.230 nan 0.000 0.469 423 C N 6.112 125.438 119.300 0.043 0.000 2.158 423 C HA 0.629 5.149 4.460 0.099 0.000 0.350 423 C C 0.005 175.015 174.990 0.034 0.000 1.064 423 C CA -0.441 58.598 59.018 0.035 0.000 1.507 423 C CB -1.148 26.608 27.740 0.027 0.000 1.934 423 C HN 0.587 nan 8.230 nan 0.000 0.479 424 V N 5.754 125.694 119.914 0.043 0.000 2.932 424 V HA 0.441 4.620 4.120 0.099 0.000 0.307 424 V C 0.026 176.152 176.094 0.053 0.000 1.147 424 V CA -0.216 62.111 62.300 0.044 0.000 0.951 424 V CB 2.289 34.149 31.823 0.061 0.000 1.031 424 V HN 0.816 nan 8.190 nan 0.000 0.426 425 E N 2.506 122.734 120.200 0.045 0.000 2.508 425 E HA 0.292 4.701 4.350 0.099 0.000 0.217 425 E C 0.432 177.083 176.600 0.083 0.000 0.896 425 E CA -0.137 56.296 56.400 0.056 0.000 1.118 425 E CB 1.310 31.033 29.700 0.038 0.000 1.133 425 E HN 0.479 nan 8.360 nan 0.000 0.526 426 R N 0.887 121.440 120.500 0.089 0.000 2.673 426 R HA 0.485 4.885 4.340 0.099 0.000 0.281 426 R C -1.728 174.677 176.300 0.176 0.000 0.991 426 R CA -0.448 55.743 56.100 0.152 0.000 0.896 426 R CB 1.980 32.375 30.300 0.160 0.000 1.201 426 R HN -0.150 nan 8.270 nan 0.000 0.457 427 V N 5.739 125.814 119.914 0.269 0.000 2.487 427 V HA 0.430 4.610 4.120 0.099 0.000 0.298 427 V C -0.235 176.014 176.094 0.259 0.000 1.028 427 V CA -0.773 61.718 62.300 0.319 0.000 0.860 427 V CB 1.772 33.898 31.823 0.505 0.000 0.991 427 V HN 0.616 nan 8.190 nan 0.000 0.427 428 L N 3.709 125.000 121.223 0.113 0.000 2.322 428 L HA 0.666 5.066 4.340 0.099 0.000 0.279 428 L C -0.801 176.134 176.870 0.108 0.000 1.036 428 L CA -0.404 54.366 54.840 -0.117 0.000 0.807 428 L CB 1.793 43.321 42.059 -0.884 0.000 1.226 428 L HN 0.567 nan 8.230 nan 0.000 0.433 429 D N 0.938 121.400 120.400 0.103 0.000 2.402 429 D HA 0.149 4.848 4.640 0.099 0.000 0.252 429 D C 0.661 177.112 176.300 0.252 0.000 1.294 429 D CA -0.563 53.603 54.000 0.276 0.000 0.948 429 D CB 1.357 42.257 40.800 0.167 0.000 1.202 429 D HN 0.653 nan 8.370 nan 0.000 0.561 430 C N 3.168 122.680 119.300 0.353 0.000 2.430 430 C HA 0.117 4.636 4.460 0.099 0.000 0.288 430 C C 1.428 176.527 174.990 0.183 0.000 1.448 430 C CA -0.090 59.090 59.018 0.270 0.000 1.784 430 C CB -1.065 26.842 27.740 0.278 0.000 1.776 430 C HN 0.819 nan 8.230 nan 0.000 0.547 431 R N 1.388 121.992 120.500 0.173 0.000 3.610 431 R HA -0.163 4.236 4.340 0.099 0.000 0.274 431 R C -0.035 176.306 176.300 0.068 0.000 1.123 431 R CA 1.135 57.297 56.100 0.104 0.000 0.747 431 R CB -2.210 28.159 30.300 0.116 0.000 1.149 431 R HN 0.936 nan 8.270 nan 0.000 0.471 432 T N -3.548 111.049 114.554 0.073 0.000 2.883 432 T HA 0.900 5.310 4.350 0.099 0.000 0.296 432 T C -0.672 174.042 174.700 0.023 0.000 1.117 432 T CA -0.387 61.725 62.100 0.019 0.000 1.006 432 T CB 2.763 71.627 68.868 -0.006 0.000 1.191 432 T HN 0.341 nan 8.240 nan 0.000 0.508 433 A N 0.635 123.430 122.820 -0.043 0.000 2.605 433 A HA 0.692 5.071 4.320 0.099 0.000 0.294 433 A C -1.667 175.859 177.584 -0.097 0.000 1.062 433 A CA -1.051 50.994 52.037 0.012 0.000 0.682 433 A CB 0.799 19.823 19.000 0.041 0.000 1.278 433 A HN 0.709 nan 8.150 nan 0.000 0.410 434 F N 1.505 121.435 119.950 -0.033 0.000 2.375 434 F HA 0.594 5.180 4.527 0.098 0.000 0.333 434 F C 0.872 176.602 175.800 -0.117 0.000 1.104 434 F CA 0.262 58.225 58.000 -0.063 0.000 1.149 434 F CB 1.386 40.359 39.000 -0.046 0.000 1.190 434 F HN 0.304 nan 8.300 nan 0.000 0.533 435 K N 2.588 122.977 120.400 -0.019 0.000 2.469 435 K HA 0.386 4.766 4.320 0.099 0.000 0.254 435 K C -2.947 173.549 176.600 -0.174 0.000 0.939 435 K CA -2.083 54.086 56.287 -0.198 0.000 0.812 435 K CB 2.254 34.418 32.500 -0.559 0.000 1.301 435 K HN 0.117 nan 8.250 nan 0.000 0.433 436 P HA 0.222 nan 4.420 nan 0.000 0.286 436 P C -0.423 176.763 177.300 -0.189 0.000 1.321 436 P CA -0.373 62.632 63.100 -0.159 0.000 0.790 436 P CB 0.749 32.365 31.700 -0.141 0.000 0.897 437 V N 5.370 125.198 119.914 -0.143 0.000 2.769 437 V HA 0.329 4.508 4.120 0.099 0.000 0.312 437 V C 0.470 176.524 176.094 -0.066 0.000 1.058 437 V CA -1.079 61.185 62.300 -0.061 0.000 0.952 437 V CB 2.097 33.935 31.823 0.025 0.000 1.019 437 V HN 0.377 nan 8.190 nan 0.000 0.445 438 L N 5.011 126.233 121.223 -0.002 0.000 2.305 438 L HA 0.630 5.029 4.340 0.099 0.000 0.281 438 L C -0.180 176.704 176.870 0.024 0.000 1.085 438 L CA 0.018 54.830 54.840 -0.046 0.000 0.813 438 L CB 1.413 43.464 42.059 -0.015 0.000 1.157 438 L HN 0.635 nan 8.230 nan 0.000 0.436 439 V N -1.209 118.697 119.914 -0.012 0.000 3.165 439 V HA 0.565 4.744 4.120 0.099 0.000 0.309 439 V C -0.670 175.449 176.094 0.043 0.000 1.267 439 V CA -0.844 61.470 62.300 0.024 0.000 1.067 439 V CB 1.826 33.662 31.823 0.021 0.000 1.082 439 V HN 0.712 nan 8.190 nan 0.000 0.451 440 D N 0.195 120.629 120.400 0.056 0.000 2.751 440 D HA -0.175 4.525 4.640 0.099 0.000 0.233 440 D C 0.425 176.778 176.300 0.088 0.000 1.149 440 D CA 1.703 55.750 54.000 0.078 0.000 0.682 440 D CB -1.335 39.529 40.800 0.107 0.000 1.068 440 D HN 1.162 nan 8.370 nan 0.000 0.429 441 E N -2.034 118.208 120.200 0.070 0.000 2.389 441 E HA -0.205 4.204 4.350 0.099 0.000 0.243 441 E C 1.200 177.859 176.600 0.098 0.000 1.154 441 E CA 1.103 57.547 56.400 0.074 0.000 0.723 441 E CB -1.193 28.548 29.700 0.068 0.000 1.261 441 E HN 0.822 nan 8.360 nan 0.000 0.390 442 G N -0.793 108.068 108.800 0.101 0.000 2.194 442 G HA2 -0.385 3.635 3.960 0.099 0.000 0.236 442 G HA3 -0.385 3.635 3.960 0.099 0.000 0.236 442 G C 0.737 175.784 174.900 0.245 0.000 0.987 442 G CA 0.393 45.577 45.100 0.141 0.000 0.635 442 G HN 0.342 nan 8.290 nan 0.000 0.520 443 R N 0.123 120.761 120.500 0.230 0.000 2.275 443 R HA 0.350 4.749 4.340 0.099 0.000 0.199 443 R C 1.018 177.546 176.300 0.381 0.000 0.989 443 R CA 1.153 57.461 56.100 0.346 0.000 1.016 443 R CB 0.182 30.647 30.300 0.275 0.000 0.918 443 R HN 0.369 nan 8.270 nan 0.000 0.473 444 K N -0.496 119.982 120.400 0.130 0.000 2.532 444 K HA 0.344 4.723 4.320 0.099 0.000 0.265 444 K C -1.571 174.810 176.600 -0.365 0.000 0.948 444 K CA -0.733 55.523 56.287 -0.052 0.000 0.842 444 K CB 2.279 34.807 32.500 0.046 0.000 1.392 444 K HN -0.225 nan 8.250 nan 0.000 0.436 445 V N 2.237 121.833 119.914 -0.530 0.000 2.370 445 V HA 0.639 4.818 4.120 0.099 0.000 0.283 445 V C -0.386 175.572 176.094 -0.227 0.000 1.023 445 V CA -0.656 61.357 62.300 -0.477 0.000 0.857 445 V CB 1.024 32.441 31.823 -0.676 0.000 0.985 445 V HN 0.858 nan 8.190 nan 0.000 0.443 446 A N 5.370 128.102 122.820 -0.145 0.000 2.356 446 A HA 0.904 5.283 4.320 0.099 0.000 0.323 446 A C -0.769 176.779 177.584 -0.060 0.000 1.119 446 A CA -0.695 51.298 52.037 -0.073 0.000 0.790 446 A CB 1.005 19.989 19.000 -0.027 0.000 1.273 446 A HN 0.734 nan 8.150 nan 0.000 0.452 447 I N 1.800 122.354 120.570 -0.027 0.000 2.365 447 I HA 0.305 4.534 4.170 0.099 0.000 0.291 447 I C 0.193 176.358 176.117 0.080 0.000 1.004 447 I CA 0.201 61.508 61.300 0.012 0.000 1.311 447 I CB 1.088 39.094 38.000 0.011 0.000 1.401 447 I HN 0.463 nan 8.210 nan 0.000 0.491 448 K N 4.259 124.713 120.400 0.090 0.000 2.477 448 K HA 0.877 5.256 4.320 0.099 0.000 0.255 448 K C -0.427 176.172 176.600 -0.002 0.000 0.952 448 K CA -0.847 55.488 56.287 0.080 0.000 0.826 448 K CB 2.559 35.076 32.500 0.028 0.000 1.331 448 K HN 0.827 nan 8.250 nan 0.000 0.437 449 G N 1.354 110.052 108.800 -0.170 0.000 2.359 449 G HA2 0.120 4.139 3.960 0.099 0.000 0.293 449 G HA3 0.120 4.139 3.960 0.099 0.000 0.293 449 G C -3.222 171.216 174.900 -0.771 0.000 1.300 449 G CA -0.972 43.755 45.100 -0.622 0.000 0.888 449 G HN 0.288 nan 8.290 nan 0.000 0.541 450 P HA 0.510 nan 4.420 nan 0.000 0.276 450 P C -0.122 176.964 177.300 -0.356 0.000 1.243 450 P CA -0.167 62.471 63.100 -0.771 0.000 0.768 450 P CB 0.601 32.049 31.700 -0.420 0.000 0.856 451 L N 2.861 123.915 121.223 -0.281 0.000 2.358 451 L HA 0.526 4.925 4.340 0.099 0.000 0.268 451 L C 1.163 178.003 176.870 -0.051 0.000 1.032 451 L CA -1.209 53.567 54.840 -0.107 0.000 0.805 451 L CB 0.839 42.867 42.059 -0.051 0.000 1.253 451 L HN 0.259 nan 8.230 nan 0.000 0.452 452 R N 0.879 121.381 120.500 0.003 0.000 2.707 452 R HA 0.439 4.839 4.340 0.099 0.000 0.270 452 R C -0.329 175.987 176.300 0.026 0.000 1.083 452 R CA -0.253 55.857 56.100 0.017 0.000 1.182 452 R CB 0.585 30.902 30.300 0.028 0.000 1.084 452 R HN 0.534 nan 8.270 nan 0.000 0.528 453 I N -2.208 118.369 120.570 0.010 0.000 2.863 453 I HA 0.423 4.652 4.170 0.099 0.000 0.311 453 I C 0.251 176.358 176.117 -0.017 0.000 1.026 453 I CA -1.104 60.197 61.300 0.002 0.000 1.077 453 I CB 1.978 39.961 38.000 -0.028 0.000 1.262 453 I HN 0.595 nan 8.210 nan 0.000 0.461 454 S N 2.799 118.489 115.700 -0.015 0.000 2.580 454 S HA 0.256 4.785 4.470 0.099 0.000 0.266 454 S C 1.226 175.764 174.600 -0.103 0.000 1.354 454 S CA -0.029 58.148 58.200 -0.039 0.000 1.008 454 S CB 1.270 64.465 63.200 -0.009 0.000 0.898 454 S HN 0.978 nan 8.310 nan 0.000 0.555 455 A N 2.101 124.847 122.820 -0.124 0.000 1.933 455 A HA -0.028 4.352 4.320 0.099 0.000 0.218 455 A C 2.435 179.884 177.584 -0.225 0.000 1.175 455 A CA 1.877 53.795 52.037 -0.198 0.000 0.628 455 A CB -1.557 17.332 19.000 -0.185 0.000 0.814 455 A HN 0.843 nan 8.150 nan 0.000 0.444 456 S N 0.229 115.828 115.700 -0.169 0.000 2.353 456 S HA -0.148 4.381 4.470 0.099 0.000 0.222 456 S C 2.313 176.766 174.600 -0.244 0.000 1.035 456 S CA 1.628 59.714 58.200 -0.190 0.000 1.025 456 S CB -0.385 62.739 63.200 -0.126 0.000 0.902 456 S HN 0.675 nan 8.310 nan 0.000 0.440 457 S N 1.695 117.272 115.700 -0.205 0.000 2.383 457 S HA -0.110 4.419 4.470 0.099 0.000 0.229 457 S C 2.174 176.613 174.600 -0.270 0.000 1.030 457 S CA 1.061 59.123 58.200 -0.229 0.000 1.002 457 S CB -0.513 62.595 63.200 -0.155 0.000 0.829 457 S HN 0.612 nan 8.310 nan 0.000 0.467 458 A N 1.453 124.121 122.820 -0.253 0.000 1.929 458 A HA 0.245 4.624 4.320 0.099 0.000 0.216 458 A C 2.360 179.722 177.584 -0.370 0.000 1.176 458 A CA 1.452 53.329 52.037 -0.267 0.000 0.628 458 A CB -1.007 17.830 19.000 -0.271 0.000 0.816 458 A HN 0.512 nan 8.150 nan 0.000 0.444 459 A N -1.066 121.520 122.820 -0.389 0.000 1.972 459 A HA -0.167 4.213 4.320 0.099 0.000 0.219 459 A C 2.129 179.507 177.584 -0.343 0.000 1.169 459 A CA 1.568 53.368 52.037 -0.396 0.000 0.635 459 A CB -0.356 18.446 19.000 -0.330 0.000 0.810 459 A HN 0.537 nan 8.150 nan 0.000 0.446 460 Q N -0.645 118.948 119.800 -0.344 0.000 2.163 460 Q HA -0.043 4.357 4.340 0.099 0.000 0.198 460 Q C 2.247 178.095 176.000 -0.253 0.000 0.954 460 Q CA 1.041 56.649 55.803 -0.325 0.000 0.851 460 Q CB -0.215 28.253 28.738 -0.450 0.000 0.928 460 Q HN 0.688 nan 8.270 nan 0.000 0.459 461 R N 0.637 120.931 120.500 -0.342 0.000 2.083 461 R HA -0.107 4.292 4.340 0.099 0.000 0.237 461 R C 2.364 178.615 176.300 -0.082 0.000 1.137 461 R CA 1.492 57.345 56.100 -0.412 0.000 0.951 461 R CB -0.280 29.574 30.300 -0.743 0.000 0.851 461 R HN 0.105 nan 8.270 nan 0.000 0.434 462 R N 0.314 120.673 120.500 -0.236 0.000 2.189 462 R HA -0.067 4.333 4.340 0.099 0.000 0.223 462 R C 1.798 177.977 176.300 -0.202 0.000 1.092 462 R CA 1.457 57.305 56.100 -0.420 0.000 0.989 462 R CB -0.217 29.338 30.300 -1.242 0.000 0.876 462 R HN 0.334 nan 8.270 nan 0.000 0.457 463 G N 0.262 108.961 108.800 -0.167 0.000 2.744 463 G HA2 -0.123 3.896 3.960 0.099 0.000 0.211 463 G HA3 -0.123 3.896 3.960 0.099 0.000 0.211 463 G C 1.140 176.041 174.900 0.001 0.000 1.143 463 G CA -0.302 44.741 45.100 -0.096 0.000 0.788 463 G HN 0.141 nan 8.290 nan 0.000 0.534 464 R N 0.212 120.752 120.500 0.067 0.000 2.120 464 R HA -0.019 4.381 4.340 0.099 0.000 0.234 464 R C 1.340 177.705 176.300 0.109 0.000 1.123 464 R CA 0.624 56.806 56.100 0.136 0.000 0.975 464 R CB -0.635 29.820 30.300 0.259 0.000 0.866 464 R HN 0.636 nan 8.270 nan 0.000 0.446 465 I N -5.129 115.498 120.570 0.095 0.000 3.100 465 I HA 0.630 4.860 4.170 0.099 0.000 0.312 465 I C 1.047 177.187 176.117 0.037 0.000 1.063 465 I CA -0.250 61.097 61.300 0.079 0.000 1.031 465 I CB 1.487 39.554 38.000 0.112 0.000 1.243 465 I HN 0.154 nan 8.210 nan 0.000 0.483 466 G N 1.314 110.134 108.800 0.034 0.000 2.136 466 G HA2 -0.269 3.750 3.960 0.099 0.000 0.242 466 G HA3 -0.269 3.750 3.960 0.099 0.000 0.242 466 G C 0.950 175.859 174.900 0.015 0.000 0.989 466 G CA 0.561 45.669 45.100 0.013 0.000 0.682 466 G HN 0.760 nan 8.290 nan 0.000 0.522 467 R N -0.437 120.082 120.500 0.032 0.000 2.200 467 R HA 0.065 4.464 4.340 0.099 0.000 0.208 467 R C 0.949 177.278 176.300 0.048 0.000 1.033 467 R CA 0.596 56.722 56.100 0.043 0.000 1.000 467 R CB 0.057 30.388 30.300 0.052 0.000 0.906 467 R HN 0.323 nan 8.270 nan 0.000 0.462 468 N N 0.747 119.471 118.700 0.040 0.000 2.422 468 N HA 0.084 4.883 4.740 0.099 0.000 0.266 468 N C -1.990 173.542 175.510 0.036 0.000 1.007 468 N CA -2.272 50.800 53.050 0.037 0.000 0.941 468 N CB 1.674 40.180 38.487 0.032 0.000 1.115 468 N HN -0.172 nan 8.380 nan 0.000 0.492 469 P HA -0.069 nan 4.420 nan 0.000 0.220 469 P C 0.210 177.525 177.300 0.025 0.000 1.148 469 P CA 1.078 64.200 63.100 0.036 0.000 0.803 469 P CB 0.434 32.156 31.700 0.036 0.000 0.782 470 N N -0.548 118.166 118.700 0.022 0.000 2.467 470 N HA -0.050 4.750 4.740 0.099 0.000 0.184 470 N C 0.910 176.430 175.510 0.017 0.000 1.106 470 N CA 0.458 53.518 53.050 0.018 0.000 0.892 470 N CB -0.046 38.450 38.487 0.016 0.000 0.969 470 N HN 0.229 nan 8.380 nan 0.000 0.454 471 R N 1.450 121.962 120.500 0.020 0.000 2.371 471 R HA 0.170 4.570 4.340 0.099 0.000 0.312 471 R C -1.436 174.875 176.300 0.018 0.000 0.980 471 R CA -0.416 55.696 56.100 0.019 0.000 0.867 471 R CB 0.696 31.010 30.300 0.022 0.000 1.163 471 R HN -0.112 nan 8.270 nan 0.000 0.492 472 D N 1.464 121.872 120.400 0.014 0.000 2.388 472 D HA 0.335 5.034 4.640 0.099 0.000 0.254 472 D C 1.071 177.377 176.300 0.011 0.000 1.111 472 D CA 0.662 54.668 54.000 0.010 0.000 0.993 472 D CB 1.482 42.285 40.800 0.005 0.000 1.118 472 D HN 0.737 nan 8.370 nan 0.000 0.502 473 G N 0.463 109.266 108.800 0.006 0.000 2.179 473 G HA2 -0.227 3.792 3.960 0.099 0.000 0.260 473 G HA3 -0.227 3.792 3.960 0.099 0.000 0.260 473 G C -0.096 174.815 174.900 0.018 0.000 0.977 473 G CA -0.029 45.075 45.100 0.007 0.000 0.641 473 G HN 0.474 nan 8.290 nan 0.000 0.533 474 D N 0.838 121.253 120.400 0.025 0.000 2.472 474 D HA 0.470 5.170 4.640 0.099 0.000 0.237 474 D C 0.483 176.804 176.300 0.036 0.000 1.141 474 D CA 0.823 54.849 54.000 0.043 0.000 0.875 474 D CB 1.095 41.925 40.800 0.049 0.000 1.192 474 D HN 0.147 nan 8.370 nan 0.000 0.450 475 S N 0.906 116.641 115.700 0.059 0.000 2.501 475 S HA 0.402 4.931 4.470 0.099 0.000 0.301 475 S C -1.029 173.576 174.600 0.009 0.000 1.096 475 S CA -0.648 57.534 58.200 -0.030 0.000 1.063 475 S CB 1.024 64.233 63.200 0.015 0.000 1.042 475 S HN 0.397 nan 8.310 nan 0.000 0.494 476 Y N 3.184 123.303 120.300 -0.302 0.000 2.332 476 Y HA 0.536 5.145 4.550 0.099 0.000 0.326 476 Y C -1.954 173.818 175.900 -0.212 0.000 0.978 476 Y CA -0.896 57.139 58.100 -0.109 0.000 1.205 476 Y CB 0.478 38.968 38.460 0.050 0.000 1.131 476 Y HN 0.636 nan 8.280 nan 0.000 0.462 477 Y N 7.009 127.128 120.300 -0.301 0.000 2.341 477 Y HA 0.512 5.121 4.550 0.099 0.000 0.337 477 Y C -0.818 174.861 175.900 -0.370 0.000 1.014 477 Y CA -0.824 57.094 58.100 -0.303 0.000 1.111 477 Y CB 1.073 39.444 38.460 -0.148 0.000 1.194 477 Y HN 0.577 nan 8.280 nan 0.000 0.462 478 Y N -0.981 119.183 120.300 -0.227 0.000 2.581 478 Y HA 0.636 5.246 4.550 0.100 0.000 0.337 478 Y C -0.164 175.726 175.900 -0.017 0.000 1.108 478 Y CA -0.945 57.055 58.100 -0.166 0.000 1.033 478 Y CB 1.620 39.955 38.460 -0.209 0.000 1.318 478 Y HN 0.448 nan 8.280 nan 0.000 0.459 479 S N 0.045 115.793 115.700 0.080 0.000 3.148 479 S HA 0.205 4.734 4.470 0.099 0.000 0.246 479 S C -0.039 174.659 174.600 0.164 0.000 1.041 479 S CA 0.087 58.299 58.200 0.019 0.000 0.813 479 S CB -0.256 62.952 63.200 0.013 0.000 0.813 479 S HN 0.688 nan 8.310 nan 0.000 0.546 480 E N 3.229 123.529 120.200 0.168 0.000 2.437 480 E HA 0.222 4.632 4.350 0.099 0.000 0.263 480 E C -2.286 174.423 176.600 0.181 0.000 1.030 480 E CA -1.366 55.116 56.400 0.136 0.000 0.934 480 E CB 0.279 30.035 29.700 0.094 0.000 0.943 480 E HN 0.445 nan 8.360 nan 0.000 0.444 481 P HA 0.086 nan 4.420 nan 0.000 0.279 481 P C -0.098 177.225 177.300 0.038 0.000 1.276 481 P CA -0.281 62.877 63.100 0.096 0.000 0.801 481 P CB 0.588 32.335 31.700 0.078 0.000 1.127 482 T N -3.186 111.362 114.554 -0.009 0.000 2.888 482 T HA 0.614 5.023 4.350 0.099 0.000 0.283 482 T C -0.133 174.558 174.700 -0.015 0.000 1.013 482 T CA -0.697 61.384 62.100 -0.032 0.000 0.938 482 T CB 0.591 69.404 68.868 -0.092 0.000 1.298 482 T HN 0.558 nan 8.240 nan 0.000 0.580 483 S N -0.916 114.775 115.700 -0.016 0.000 2.556 483 S HA 0.354 4.883 4.470 0.099 0.000 0.280 483 S C -0.820 173.775 174.600 -0.008 0.000 1.141 483 S CA -0.657 57.541 58.200 -0.002 0.000 0.883 483 S CB 1.658 64.872 63.200 0.022 0.000 1.103 483 S HN 0.681 nan 8.310 nan 0.000 0.453 484 E N 2.014 122.205 120.200 -0.017 0.000 2.501 484 E HA 0.183 4.592 4.350 0.099 0.000 0.201 484 E C -0.053 176.525 176.600 -0.037 0.000 1.016 484 E CA -0.092 56.291 56.400 -0.028 0.000 0.920 484 E CB -0.002 29.671 29.700 -0.044 0.000 1.023 484 E HN 0.538 nan 8.360 nan 0.000 0.474 485 N N 2.527 121.219 118.700 -0.013 0.000 3.245 485 N HA -0.013 4.787 4.740 0.099 0.000 0.296 485 N C -0.254 175.248 175.510 -0.014 0.000 1.254 485 N CA 0.064 53.122 53.050 0.013 0.000 1.190 485 N CB -0.411 38.111 38.487 0.057 0.000 1.460 485 N HN 0.029 nan 8.380 nan 0.000 0.538 486 N N -0.812 117.784 118.700 -0.175 0.000 2.299 486 N HA 0.138 4.937 4.740 0.099 0.000 0.246 486 N C 0.806 176.152 175.510 -0.273 0.000 1.254 486 N CA -0.421 52.247 53.050 -0.637 0.000 0.879 486 N CB 0.225 38.374 38.487 -0.563 0.000 1.214 486 N HN 0.062 nan 8.380 nan 0.000 0.510 487 A N 0.754 123.525 122.820 -0.081 0.000 2.067 487 A HA -0.157 4.223 4.320 0.099 0.000 0.219 487 A C 1.727 179.406 177.584 0.158 0.000 1.158 487 A CA 1.315 53.320 52.037 -0.053 0.000 0.661 487 A CB -1.115 17.820 19.000 -0.109 0.000 0.801 487 A HN 0.737 nan 8.150 nan 0.000 0.452 488 H N -1.901 117.200 119.070 0.052 0.000 2.524 488 H HA 0.064 4.679 4.556 0.099 0.000 0.282 488 H C 0.610 176.077 175.328 0.231 0.000 1.016 488 H CA 0.620 56.739 56.048 0.119 0.000 1.270 488 H CB -0.738 29.077 29.762 0.088 0.000 1.394 488 H HN 0.668 nan 8.280 nan 0.000 0.568 489 H N 0.367 119.369 119.070 -0.113 0.000 2.928 489 H HA 0.001 4.616 4.556 0.098 0.000 0.338 489 H C 0.885 176.151 175.328 -0.103 0.000 1.047 489 H CA -0.107 55.851 56.048 -0.150 0.000 1.435 489 H CB 2.025 31.655 29.762 -0.220 0.000 1.428 489 H HN 0.124 nan 8.280 nan 0.000 0.590 490 V N 4.131 124.023 119.914 -0.037 0.000 3.141 490 V HA -0.222 3.957 4.120 0.099 0.000 0.265 490 V C 2.258 178.303 176.094 -0.081 0.000 1.126 490 V CA 1.625 63.879 62.300 -0.078 0.000 1.141 490 V CB -1.001 30.699 31.823 -0.205 0.000 0.743 490 V HN 1.028 nan 8.190 nan 0.000 0.492 491 C N -0.861 118.312 119.300 -0.210 0.000 2.425 491 C HA -0.182 4.338 4.460 0.099 0.000 0.277 491 C C 2.233 177.068 174.990 -0.259 0.000 1.280 491 C CA 0.632 59.471 59.018 -0.297 0.000 1.744 491 C CB -1.918 25.535 27.740 -0.479 0.000 1.989 491 C HN 0.732 nan 8.230 nan 0.000 0.491 492 W N 0.760 122.076 121.300 0.027 0.000 2.338 492 W HA -0.003 4.714 4.660 0.095 0.000 0.304 492 W C 2.544 179.069 176.519 0.009 0.000 1.212 492 W CA 0.486 57.840 57.345 0.016 0.000 1.264 492 W CB -0.938 28.521 29.460 -0.001 0.000 1.142 492 W HN 0.223 nan 8.180 nan 0.000 0.512 493 L N 1.098 122.442 121.223 0.202 0.000 2.093 493 L HA -0.117 4.283 4.340 0.099 0.000 0.208 493 L C 2.039 178.937 176.870 0.047 0.000 1.085 493 L CA 1.891 56.790 54.840 0.098 0.000 0.755 493 L CB -0.982 41.133 42.059 0.094 0.000 0.904 493 L HN 0.043 nan 8.230 nan 0.000 0.435 494 E N -0.567 119.674 120.200 0.068 0.000 2.204 494 E HA -0.165 4.245 4.350 0.099 0.000 0.194 494 E C 2.157 178.804 176.600 0.078 0.000 0.989 494 E CA 0.882 57.327 56.400 0.075 0.000 0.824 494 E CB -0.218 29.540 29.700 0.097 0.000 0.756 494 E HN 0.630 nan 8.360 nan 0.000 0.477 495 A N 1.392 124.259 122.820 0.078 0.000 1.883 495 A HA -0.114 4.265 4.320 0.099 0.000 0.217 495 A C 1.784 179.427 177.584 0.100 0.000 1.186 495 A CA 0.896 52.992 52.037 0.098 0.000 0.624 495 A CB -0.279 18.807 19.000 0.143 0.000 0.822 495 A HN 0.109 nan 8.150 nan 0.000 0.444 499 L N 1.171 122.474 121.223 0.133 0.000 2.049 499 L HA 0.070 4.469 4.340 0.099 0.000 0.203 499 L C 1.589 178.530 176.870 0.119 0.000 1.074 499 L CA 2.149 57.065 54.840 0.126 0.000 0.749 499 L CB -0.458 41.676 42.059 0.126 0.000 0.907 499 L HN 0.141 nan 8.230 nan 0.000 0.439 500 D N 0.105 120.569 120.400 0.105 0.000 2.357 500 D HA -0.117 4.583 4.640 0.099 0.000 0.216 500 D C 0.611 176.988 176.300 0.128 0.000 0.973 500 D CA 0.597 54.656 54.000 0.098 0.000 0.912 500 D CB -0.194 40.659 40.800 0.089 0.000 0.900 500 D HN 0.442 nan 8.370 nan 0.000 0.501 504 V N 3.877 123.906 119.914 0.191 0.000 2.713 504 V HA 0.516 4.696 4.120 0.099 0.000 0.307 504 V C 0.486 176.691 176.094 0.184 0.000 1.052 504 V CA -0.725 61.721 62.300 0.242 0.000 0.967 504 V CB 1.725 33.639 31.823 0.152 0.000 1.019 504 V HN 0.655 nan 8.190 nan 0.000 0.459 505 R N 2.185 122.804 120.500 0.198 0.000 2.522 505 R HA 0.301 4.700 4.340 0.099 0.000 0.284 505 R C 1.183 177.557 176.300 0.123 0.000 1.032 505 R CA 1.181 57.362 56.100 0.136 0.000 1.049 505 R CB -0.011 30.358 30.300 0.115 0.000 0.956 505 R HN 1.141 nan 8.270 nan 0.000 0.422 506 G N 2.458 111.310 108.800 0.087 0.000 2.189 506 G HA2 -0.295 3.725 3.960 0.099 0.000 0.267 506 G HA3 -0.295 3.725 3.960 0.099 0.000 0.267 506 G C 0.630 175.573 174.900 0.073 0.000 0.975 506 G CA 0.313 45.457 45.100 0.073 0.000 0.644 506 G HN 1.420 nan 8.290 nan 0.000 0.537 510 A N 6.172 128.940 122.820 -0.087 0.000 2.455 510 A HA 1.041 5.420 4.320 0.099 0.000 0.300 510 A C -3.105 174.496 177.584 0.028 0.000 1.040 510 A CA -1.386 50.626 52.037 -0.042 0.000 0.697 510 A CB 2.443 21.342 19.000 -0.168 0.000 1.265 510 A HN 0.527 nan 8.150 nan 0.000 0.407 511 P HA 0.454 nan 4.420 nan 0.000 0.278 511 P C -0.042 177.309 177.300 0.085 0.000 1.258 511 P CA -0.449 62.682 63.100 0.051 0.000 0.811 511 P CB 0.603 32.319 31.700 0.027 0.000 1.063 512 L N 0.327 121.604 121.223 0.090 0.000 2.473 512 L HA -0.039 4.360 4.340 0.099 0.000 0.280 512 L C 1.015 177.969 176.870 0.141 0.000 1.266 512 L CA 0.067 54.989 54.840 0.137 0.000 0.824 512 L CB -0.440 41.702 42.059 0.138 0.000 1.091 512 L HN 0.441 nan 8.230 nan 0.000 0.534 513 Y N 0.618 120.957 120.300 0.065 0.000 2.335 513 Y HA 0.412 5.019 4.550 0.095 0.000 0.331 513 Y C 0.932 176.845 175.900 0.022 0.000 1.094 513 Y CA 0.599 58.726 58.100 0.045 0.000 1.253 513 Y CB 0.784 39.276 38.460 0.052 0.000 1.203 513 Y HN 0.797 nan 8.280 nan 0.000 0.508 514 G N 3.911 112.244 108.800 -0.780 0.000 2.634 514 G HA2 -0.421 3.598 3.960 0.099 0.000 0.309 514 G HA3 -0.421 3.598 3.960 0.099 0.000 0.309 514 G C 0.907 175.651 174.900 -0.261 0.000 1.265 514 G CA 0.602 45.322 45.100 -0.633 0.000 0.998 514 G HN 1.374 nan 8.290 nan 0.000 0.551 515 V N 1.402 121.209 119.914 -0.178 0.000 2.568 515 V HA -0.125 4.054 4.120 0.099 0.000 0.253 515 V C 2.580 178.569 176.094 -0.176 0.000 1.072 515 V CA 3.277 65.489 62.300 -0.147 0.000 1.084 515 V CB -0.657 31.096 31.823 -0.117 0.000 0.676 515 V HN 0.711 nan 8.190 nan 0.000 0.469 516 E N 0.054 120.194 120.200 -0.099 0.000 2.333 516 E HA -0.114 4.295 4.350 0.099 0.000 0.198 516 E C 2.115 178.644 176.600 -0.118 0.000 1.007 516 E CA 0.896 57.229 56.400 -0.113 0.000 0.845 516 E CB -0.465 29.346 29.700 0.184 0.000 0.766 516 E HN 0.742 nan 8.360 nan 0.000 0.507 517 G N 0.830 109.574 108.800 -0.095 0.000 2.403 517 G HA2 -0.239 3.781 3.960 0.099 0.000 0.216 517 G HA3 -0.239 3.781 3.960 0.099 0.000 0.216 517 G C 1.619 176.445 174.900 -0.123 0.000 1.154 517 G CA 0.941 45.995 45.100 -0.077 0.000 0.784 517 G HN 0.159 nan 8.290 nan 0.000 0.538 518 T N 0.773 115.227 114.554 -0.167 0.000 2.680 518 T HA -0.146 4.263 4.350 0.099 0.000 0.268 518 T C 2.319 176.858 174.700 -0.269 0.000 1.033 518 T CA 1.580 63.561 62.100 -0.198 0.000 1.152 518 T CB -0.123 68.612 68.868 -0.222 0.000 0.859 518 T HN 0.248 nan 8.240 nan 0.000 0.452 519 K N 0.351 120.487 120.400 -0.439 0.000 2.243 519 K HA 0.086 4.465 4.320 0.099 0.000 0.201 519 K C 1.365 177.711 176.600 -0.424 0.000 1.051 519 K CA 0.274 56.131 56.287 -0.716 0.000 0.970 519 K CB -0.091 31.343 32.500 -1.778 0.000 0.755 519 K HN 0.269 nan 8.250 nan 0.000 0.465 520 T N 2.615 117.065 114.554 -0.174 0.000 2.897 520 T HA 0.151 4.560 4.350 0.099 0.000 0.294 520 T C -1.853 172.841 174.700 -0.010 0.000 1.004 520 T CA -1.809 60.305 62.100 0.023 0.000 1.106 520 T CB 1.299 70.217 68.868 0.083 0.000 0.949 520 T HN -0.049 nan 8.240 nan 0.000 0.520 521 P HA 0.130 nan 4.420 nan 0.000 0.239 521 P C 0.666 177.967 177.300 0.002 0.000 1.188 521 P CA 0.185 63.292 63.100 0.012 0.000 0.794 521 P CB -0.140 31.584 31.700 0.040 0.000 0.937 522 V N -3.122 116.789 119.914 -0.004 0.000 3.503 522 V HA 0.678 4.857 4.120 0.099 0.000 0.294 522 V C 0.139 176.227 176.094 -0.011 0.000 1.102 522 V CA -0.817 61.474 62.300 -0.015 0.000 0.979 522 V CB 0.721 32.517 31.823 -0.046 0.000 1.240 522 V HN -0.177 nan 8.190 nan 0.000 0.444 523 S N 0.609 116.305 115.700 -0.008 0.000 2.532 523 S HA 0.634 5.163 4.470 0.099 0.000 0.301 523 S C -2.795 171.808 174.600 0.005 0.000 1.083 523 S CA -0.996 57.203 58.200 -0.002 0.000 1.025 523 S CB 1.486 64.687 63.200 0.001 0.000 1.056 523 S HN 0.809 nan 8.310 nan 0.000 0.494 524 P HA 0.077 nan 4.420 nan 0.000 0.255 524 P C 0.856 178.167 177.300 0.019 0.000 1.151 524 P CA 1.415 64.524 63.100 0.016 0.000 0.767 524 P CB -0.169 31.541 31.700 0.016 0.000 0.736 525 G N 2.132 110.948 108.800 0.025 0.000 2.307 525 G HA2 -0.207 3.812 3.960 0.099 0.000 0.210 525 G HA3 -0.207 3.812 3.960 0.099 0.000 0.210 525 G C 0.438 175.366 174.900 0.047 0.000 1.005 525 G CA -0.181 44.940 45.100 0.035 0.000 0.634 525 G HN 0.545 nan 8.290 nan 0.000 0.496 529 L N 2.778 124.047 121.223 0.077 0.000 2.298 529 L HA 0.677 5.077 4.340 0.099 0.000 0.268 529 L C 0.339 177.198 176.870 -0.018 0.000 1.010 529 L CA -1.240 53.572 54.840 -0.045 0.000 0.812 529 L CB 1.365 43.332 42.059 -0.154 0.000 1.331 529 L HN 0.671 nan 8.230 nan 0.000 0.450 530 R N -0.697 119.772 120.500 -0.051 0.000 2.577 530 R HA 0.214 4.613 4.340 0.099 0.000 0.269 530 R C -0.175 176.113 176.300 -0.020 0.000 1.084 530 R CA -0.662 55.421 56.100 -0.027 0.000 1.163 530 R CB 0.612 30.891 30.300 -0.036 0.000 1.100 530 R HN 0.558 nan 8.270 nan 0.000 0.547 531 D N 1.469 121.864 120.400 -0.008 0.000 2.126 531 D HA -0.230 4.469 4.640 0.099 0.000 0.190 531 D C 1.220 177.513 176.300 -0.011 0.000 1.001 531 D CA 2.456 56.454 54.000 -0.002 0.000 0.841 531 D CB -0.313 40.486 40.800 -0.001 0.000 0.949 531 D HN 0.738 nan 8.370 nan 0.000 0.446 532 D N 0.917 121.304 120.400 -0.022 0.000 2.144 532 D HA -0.192 4.507 4.640 0.099 0.000 0.200 532 D C 1.920 178.197 176.300 -0.037 0.000 0.978 532 D CA 0.986 54.970 54.000 -0.026 0.000 0.833 532 D CB -0.701 40.083 40.800 -0.027 0.000 0.961 532 D HN 0.383 nan 8.370 nan 0.000 0.470 533 Q N -0.177 119.587 119.800 -0.060 0.000 2.297 533 Q HA 0.008 4.408 4.340 0.099 0.000 0.204 533 Q C 2.175 178.148 176.000 -0.045 0.000 0.962 533 Q CA 0.593 56.339 55.803 -0.096 0.000 0.879 533 Q CB -0.234 28.393 28.738 -0.184 0.000 0.947 533 Q HN 0.276 nan 8.270 nan 0.000 0.462 534 R N 1.670 122.171 120.500 0.001 0.000 2.115 534 R HA -0.052 4.348 4.340 0.099 0.000 0.226 534 R C 1.713 178.042 176.300 0.049 0.000 1.100 534 R CA 0.913 57.065 56.100 0.086 0.000 0.980 534 R CB 0.207 30.552 30.300 0.076 0.000 0.875 534 R HN 0.128 nan 8.270 nan 0.000 0.445 535 K N -0.046 120.356 120.400 0.005 0.000 2.057 535 K HA -0.076 4.303 4.320 0.099 0.000 0.206 535 K C 2.031 178.618 176.600 -0.022 0.000 1.050 535 K CA 1.481 57.755 56.287 -0.021 0.000 0.935 535 K CB -0.087 32.401 32.500 -0.020 0.000 0.715 535 K HN 0.037 nan 8.250 nan 0.000 0.439 536 V N 1.677 121.590 119.914 -0.001 0.000 2.270 536 V HA -0.244 3.936 4.120 0.099 0.000 0.245 536 V C 2.116 178.236 176.094 0.043 0.000 1.043 536 V CA 1.651 63.956 62.300 0.009 0.000 1.014 536 V CB -0.623 31.195 31.823 -0.008 0.000 0.645 536 V HN 0.191 nan 8.190 nan 0.000 0.447 537 F N 1.648 121.521 119.950 -0.128 0.000 2.063 537 F HA -0.263 4.319 4.527 0.092 0.000 0.298 537 F C 2.605 178.341 175.800 -0.107 0.000 1.109 537 F CA 2.345 60.268 58.000 -0.128 0.000 1.212 537 F CB -0.804 38.119 39.000 -0.129 0.000 0.973 537 F HN -0.006 nan 8.300 nan 0.000 0.480 538 R N 0.232 120.535 120.500 -0.330 0.000 2.094 538 R HA -0.273 4.126 4.340 0.099 0.000 0.239 538 R C 2.363 178.443 176.300 -0.367 0.000 1.137 538 R CA 2.231 58.050 56.100 -0.467 0.000 0.943 538 R CB -0.656 29.465 30.300 -0.298 0.000 0.850 538 R HN 0.540 nan 8.270 nan 0.000 0.433 539 E N 0.203 120.288 120.200 -0.192 0.000 2.150 539 E HA -0.134 4.276 4.350 0.099 0.000 0.193 539 E C 2.106 178.657 176.600 -0.082 0.000 0.985 539 E CA 0.786 57.109 56.400 -0.129 0.000 0.814 539 E CB -0.071 29.599 29.700 -0.051 0.000 0.752 539 E HN 0.380 nan 8.360 nan 0.000 0.466 540 L N 0.086 121.284 121.223 -0.043 0.000 1.994 540 L HA -0.167 4.232 4.340 0.099 0.000 0.208 540 L C 2.440 179.282 176.870 -0.047 0.000 1.071 540 L CA 1.105 55.952 54.840 0.011 0.000 0.745 540 L CB -0.458 41.638 42.059 0.062 0.000 0.892 540 L HN 0.175 nan 8.230 nan 0.000 0.431 541 V N -0.267 119.572 119.914 -0.124 0.000 2.244 541 V HA -0.283 3.896 4.120 0.099 0.000 0.244 541 V C 2.625 178.591 176.094 -0.213 0.000 1.042 541 V CA 1.944 64.155 62.300 -0.148 0.000 1.006 541 V CB -0.658 31.012 31.823 -0.256 0.000 0.641 541 V HN 0.439 nan 8.190 nan 0.000 0.446 542 R N 0.104 120.329 120.500 -0.458 0.000 2.066 542 R HA -0.136 4.264 4.340 0.099 0.000 0.232 542 R C 2.060 178.276 176.300 -0.141 0.000 1.131 542 R CA 2.019 57.802 56.100 -0.529 0.000 0.955 542 R CB -0.113 29.696 30.300 -0.818 0.000 0.851 542 R HN 0.545 nan 8.270 nan 0.000 0.432 543 N N -0.852 117.791 118.700 -0.095 0.000 2.454 543 N HA -0.008 4.792 4.740 0.099 0.000 0.177 543 N C 1.502 177.038 175.510 0.044 0.000 1.049 543 N CA 0.712 53.760 53.050 -0.004 0.000 0.887 543 N CB -0.010 38.480 38.487 0.005 0.000 1.095 543 N HN 0.231 nan 8.380 nan 0.000 0.446 544 C N 0.570 119.899 119.300 0.048 0.000 2.563 544 C HA 0.136 4.656 4.460 0.099 0.000 0.268 544 C C 0.690 175.697 174.990 0.027 0.000 1.365 544 C CA -0.455 58.618 59.018 0.091 0.000 1.754 544 C CB -0.583 27.234 27.740 0.128 0.000 1.932 544 C HN 0.448 nan 8.230 nan 0.000 0.536 545 D N -0.039 120.367 120.400 0.010 0.000 2.981 545 D HA -0.135 4.564 4.640 0.099 0.000 0.223 545 D C -0.246 176.049 176.300 -0.008 0.000 1.151 545 D CA 0.467 54.478 54.000 0.018 0.000 0.827 545 D CB -0.868 39.957 40.800 0.043 0.000 1.101 545 D HN 0.403 nan 8.370 nan 0.000 0.426 546 L N 0.627 121.823 121.223 -0.044 0.000 2.410 546 L HA 0.218 4.618 4.340 0.099 0.000 0.273 546 L C -1.601 175.291 176.870 0.037 0.000 1.152 546 L CA -0.973 53.843 54.840 -0.039 0.000 0.855 546 L CB 0.271 42.293 42.059 -0.062 0.000 1.129 546 L HN -0.196 nan 8.230 nan 0.000 0.463 547 P HA -0.078 nan 4.420 nan 0.000 0.264 547 P C 1.115 178.518 177.300 0.170 0.000 1.179 547 P CA -0.007 63.153 63.100 0.100 0.000 0.763 547 P CB 0.656 32.413 31.700 0.095 0.000 0.806 548 V N 2.351 122.387 119.914 0.204 0.000 2.282 548 V HA -0.243 3.937 4.120 0.099 0.000 0.249 548 V C 1.838 178.112 176.094 0.301 0.000 1.057 548 V CA 2.004 64.490 62.300 0.310 0.000 1.032 548 V CB -1.234 30.761 31.823 0.285 0.000 0.645 548 V HN 0.734 nan 8.190 nan 0.000 0.447 549 W N 0.150 121.475 121.300 0.041 0.000 2.353 549 W HA -0.231 4.489 4.660 0.099 0.000 0.319 549 W C 2.251 178.743 176.519 -0.044 0.000 1.207 549 W CA 1.939 59.264 57.345 -0.032 0.000 1.291 549 W CB -0.532 28.898 29.460 -0.050 0.000 1.159 549 W HN 0.184 nan 8.180 nan 0.000 0.478 550 L N 0.880 122.259 121.223 0.259 0.000 1.990 550 L HA -0.272 4.128 4.340 0.099 0.000 0.213 550 L C 2.583 179.285 176.870 -0.280 0.000 1.072 550 L CA 2.714 57.528 54.840 -0.042 0.000 0.755 550 L CB -1.395 40.790 42.059 0.209 0.000 0.889 550 L HN -0.034 nan 8.230 nan 0.000 0.432 551 S N -1.639 114.023 115.700 -0.063 0.000 2.387 551 S HA -0.284 4.246 4.470 0.099 0.000 0.230 551 S C 1.543 176.007 174.600 -0.226 0.000 1.035 551 S CA 1.663 59.846 58.200 -0.028 0.000 1.014 551 S CB -0.704 62.661 63.200 0.276 0.000 0.836 551 S HN 0.693 nan 8.310 nan 0.000 0.466 552 W N 2.274 123.193 121.300 -0.634 0.000 2.388 552 W HA -0.109 4.605 4.660 0.090 0.000 0.294 552 W C 2.227 178.195 176.519 -0.919 0.000 1.212 552 W CA 0.927 57.654 57.345 -1.029 0.000 1.271 552 W CB -0.197 28.654 29.460 -1.015 0.000 1.126 552 W HN 0.184 nan 8.180 nan 0.000 0.535 553 Q N 0.221 119.535 119.800 -0.810 0.000 2.030 553 Q HA -0.204 4.196 4.340 0.099 0.000 0.204 553 Q C 2.244 177.327 176.000 -1.528 0.000 0.986 553 Q CA 2.194 57.190 55.803 -1.344 0.000 0.843 553 Q CB -1.532 26.099 28.738 -1.845 0.000 0.904 553 Q HN 0.284 nan 8.270 nan 0.000 0.420 554 V N 1.510 120.641 119.914 -1.305 0.000 2.214 554 V HA -0.343 3.836 4.120 0.099 0.000 0.247 554 V C 2.415 178.137 176.094 -0.620 0.000 1.051 554 V CA 2.325 64.079 62.300 -0.910 0.000 1.003 554 V CB -1.512 29.857 31.823 -0.757 0.000 0.635 554 V HN 0.427 nan 8.190 nan 0.000 0.447 555 A N 0.162 122.643 122.820 -0.565 0.000 1.884 555 A HA -0.367 4.013 4.320 0.099 0.000 0.219 555 A C 2.183 179.420 177.584 -0.579 0.000 1.197 555 A CA 2.814 54.567 52.037 -0.474 0.000 0.637 555 A CB -0.731 18.010 19.000 -0.432 0.000 0.827 555 A HN 0.505 nan 8.150 nan 0.000 0.450 556 K N 0.282 120.133 120.400 -0.916 0.000 2.362 556 K HA -0.024 4.356 4.320 0.099 0.000 0.202 556 K C 0.878 177.182 176.600 -0.494 0.000 1.045 556 K CA 1.319 57.069 56.287 -0.895 0.000 0.936 556 K CB -0.522 31.143 32.500 -1.392 0.000 0.747 556 K HN 0.418 nan 8.250 nan 0.000 0.467 557 A N -0.452 122.133 122.820 -0.391 0.000 2.965 557 A HA 0.489 4.868 4.320 0.099 0.000 0.304 557 A C 1.001 178.527 177.584 -0.097 0.000 1.214 557 A CA 0.017 51.960 52.037 -0.156 0.000 0.977 557 A CB -0.791 18.226 19.000 0.028 0.000 1.127 557 A HN 0.344 nan 8.150 nan 0.000 0.572 558 G N -0.163 108.556 108.800 -0.136 0.000 2.327 558 G HA2 -0.278 3.741 3.960 0.099 0.000 0.297 558 G HA3 -0.278 3.741 3.960 0.099 0.000 0.297 558 G C 0.395 175.266 174.900 -0.048 0.000 0.994 558 G CA 0.947 45.996 45.100 -0.085 0.000 0.735 558 G HN 0.562 nan 8.290 nan 0.000 0.518 559 L N -0.570 120.619 121.223 -0.056 0.000 2.436 559 L HA 0.341 4.741 4.340 0.099 0.000 0.265 559 L C 0.350 177.215 176.870 -0.008 0.000 1.168 559 L CA -0.346 54.493 54.840 -0.001 0.000 0.815 559 L CB 0.829 42.900 42.059 0.019 0.000 1.109 559 L HN -0.069 nan 8.230 nan 0.000 0.462 560 K N 1.646 122.073 120.400 0.044 0.000 2.213 560 K HA 0.251 4.631 4.320 0.099 0.000 0.270 560 K C 0.935 177.592 176.600 0.095 0.000 1.002 560 K CA -0.310 56.006 56.287 0.048 0.000 0.868 560 K CB 1.542 34.069 32.500 0.045 0.000 1.093 560 K HN 0.653 nan 8.250 nan 0.000 0.454 561 T N 1.820 116.429 114.554 0.092 0.000 2.374 561 T HA -0.331 4.079 4.350 0.099 0.000 0.217 561 T C 1.344 176.145 174.700 0.168 0.000 1.488 561 T CA 2.526 64.714 62.100 0.148 0.000 1.061 561 T CB -0.563 68.364 68.868 0.099 0.000 0.819 561 T HN 0.776 nan 8.240 nan 0.000 0.445 562 N N 2.284 121.044 118.700 0.101 0.000 2.512 562 N HA -0.066 4.733 4.740 0.099 0.000 0.183 562 N C 0.092 175.636 175.510 0.057 0.000 1.073 562 N CA 0.814 53.901 53.050 0.062 0.000 0.911 562 N CB -0.490 38.020 38.487 0.038 0.000 0.964 562 N HN 0.488 nan 8.380 nan 0.000 0.447 563 D N 0.913 121.377 120.400 0.106 0.000 2.352 563 D HA 0.125 4.825 4.640 0.099 0.000 0.245 563 D C 0.216 176.655 176.300 0.232 0.000 1.224 563 D CA -0.319 53.763 54.000 0.136 0.000 0.879 563 D CB 0.547 41.434 40.800 0.145 0.000 1.057 563 D HN -0.018 nan 8.370 nan 0.000 0.491 564 R N 3.766 124.339 120.500 0.120 0.000 2.586 564 R HA 0.121 4.520 4.340 0.099 0.000 0.306 564 R C 0.952 177.300 176.300 0.079 0.000 1.079 564 R CA -0.147 55.973 56.100 0.033 0.000 1.083 564 R CB 0.190 30.352 30.300 -0.229 0.000 1.306 564 R HN 0.431 nan 8.270 nan 0.000 0.567 565 K N 0.591 121.129 120.400 0.230 0.000 2.228 565 K HA -0.052 4.327 4.320 0.099 0.000 0.202 565 K C 1.797 178.535 176.600 0.231 0.000 1.051 565 K CA 0.847 57.272 56.287 0.230 0.000 0.960 565 K CB 0.073 32.679 32.500 0.176 0.000 0.743 565 K HN 0.334 nan 8.250 nan 0.000 0.458 566 W N -0.016 121.375 121.300 0.153 0.000 2.374 566 W HA -0.161 4.561 4.660 0.103 0.000 0.288 566 W C 1.182 177.746 176.519 0.075 0.000 1.218 566 W CA 0.260 57.672 57.345 0.111 0.000 1.245 566 W CB -1.477 28.129 29.460 0.244 0.000 1.126 566 W HN -0.072 nan 8.180 nan 0.000 0.545 567 C N 0.508 119.214 119.300 -0.989 0.000 2.399 567 C HA -0.150 4.369 4.460 0.099 0.000 0.296 567 C C 2.196 176.664 174.990 -0.870 0.000 1.415 567 C CA 1.041 59.355 59.018 -1.173 0.000 1.798 567 C CB -2.084 24.797 27.740 -1.432 0.000 1.802 567 C HN 0.331 nan 8.230 nan 0.000 0.549 568 F N -1.181 118.658 119.950 -0.186 0.000 2.819 568 F HA 0.138 4.724 4.527 0.099 0.000 0.325 568 F C 1.851 177.624 175.800 -0.044 0.000 1.041 568 F CA -0.012 57.927 58.000 -0.101 0.000 1.184 568 F CB -0.111 38.825 39.000 -0.108 0.000 1.019 568 F HN 0.004 nan 8.300 nan 0.000 0.590 569 E N 1.094 121.371 120.200 0.129 0.000 2.463 569 E HA 0.121 4.530 4.350 0.099 0.000 0.191 569 E C 1.214 177.834 176.600 0.033 0.000 1.083 569 E CA -0.191 56.255 56.400 0.076 0.000 0.872 569 E CB -0.034 29.703 29.700 0.062 0.000 0.966 569 E HN 0.279 nan 8.360 nan 0.000 0.491 570 G N 2.519 111.346 108.800 0.046 0.000 2.606 570 G HA2 0.181 4.200 3.960 0.099 0.000 0.252 570 G HA3 0.181 4.200 3.960 0.099 0.000 0.252 570 G C -2.240 172.674 174.900 0.022 0.000 1.206 570 G CA -1.030 44.107 45.100 0.060 0.000 0.861 570 G HN -0.024 nan 8.290 nan 0.000 0.561 571 P HA 0.146 nan 4.420 nan 0.000 0.274 571 P C 0.693 177.962 177.300 -0.051 0.000 1.237 571 P CA -0.298 62.752 63.100 -0.084 0.000 0.793 571 P CB 1.439 33.026 31.700 -0.189 0.000 0.977 572 E N 0.874 121.056 120.200 -0.030 0.000 2.136 572 E HA -0.256 4.153 4.350 0.099 0.000 0.202 572 E C 1.293 177.896 176.600 0.005 0.000 1.019 572 E CA 1.905 58.304 56.400 -0.002 0.000 0.819 572 E CB -0.159 29.538 29.700 -0.005 0.000 0.739 572 E HN 0.606 nan 8.360 nan 0.000 0.458 573 E N -0.812 119.356 120.200 -0.052 0.000 2.510 573 E HA -0.119 4.290 4.350 0.099 0.000 0.202 573 E C 0.972 177.635 176.600 0.104 0.000 1.072 573 E CA 0.623 57.007 56.400 -0.027 0.000 0.883 573 E CB -0.080 29.561 29.700 -0.097 0.000 0.818 573 E HN 0.485 nan 8.360 nan 0.000 0.548 574 H N -0.723 118.372 119.070 0.042 0.000 2.893 574 H HA 0.168 4.784 4.556 0.099 0.000 0.270 574 H C 0.026 175.382 175.328 0.046 0.000 1.095 574 H CA -0.566 55.514 56.048 0.053 0.000 1.186 574 H CB 0.694 30.492 29.762 0.060 0.000 1.562 574 H HN 0.037 nan 8.280 nan 0.000 0.536 575 E N 1.766 122.054 120.200 0.146 0.000 2.452 575 E HA 0.048 4.458 4.350 0.099 0.000 0.261 575 E C -0.606 176.048 176.600 0.090 0.000 0.987 575 E CA 0.016 56.473 56.400 0.095 0.000 0.926 575 E CB 0.639 30.379 29.700 0.068 0.000 0.934 575 E HN 0.280 nan 8.360 nan 0.000 0.452 576 I N 5.084 125.701 120.570 0.078 0.000 2.392 576 I HA 0.200 4.429 4.170 0.099 0.000 0.295 576 I C -0.400 175.751 176.117 0.057 0.000 0.985 576 I CA -0.531 60.812 61.300 0.071 0.000 1.221 576 I CB 0.990 39.043 38.000 0.087 0.000 1.366 576 I HN 0.378 nan 8.210 nan 0.000 0.467 577 L N 5.436 126.687 121.223 0.046 0.000 2.387 577 L HA 0.506 4.906 4.340 0.099 0.000 0.266 577 L C 0.050 176.939 176.870 0.032 0.000 1.059 577 L CA -0.644 54.218 54.840 0.037 0.000 0.801 577 L CB 0.804 42.881 42.059 0.031 0.000 1.223 577 L HN 0.659 nan 8.230 nan 0.000 0.456 578 N N -1.695 117.021 118.700 0.027 0.000 2.823 578 N HA 0.170 4.969 4.740 0.099 0.000 0.324 578 N C -0.016 175.501 175.510 0.012 0.000 1.336 578 N CA -0.591 52.471 53.050 0.021 0.000 0.861 578 N CB 0.275 38.776 38.487 0.023 0.000 1.157 578 N HN 0.535 nan 8.380 nan 0.000 0.585 579 D N -2.083 118.321 120.400 0.007 0.000 2.347 579 D HA 0.159 4.858 4.640 0.099 0.000 0.213 579 D C 0.137 176.438 176.300 0.002 0.000 0.985 579 D CA 0.555 54.555 54.000 0.000 0.000 0.879 579 D CB 0.089 40.886 40.800 -0.005 0.000 0.919 579 D HN 0.417 nan 8.370 nan 0.000 0.526 580 S N -0.975 114.729 115.700 0.006 0.000 2.574 580 S HA 0.320 4.850 4.470 0.099 0.000 0.242 580 S C 1.223 175.829 174.600 0.009 0.000 0.982 580 S CA 0.256 58.460 58.200 0.006 0.000 0.977 580 S CB 0.719 63.923 63.200 0.006 0.000 0.814 580 S HN 0.375 nan 8.310 nan 0.000 0.464 581 G N 2.219 111.025 108.800 0.011 0.000 2.187 581 G HA2 -0.234 3.786 3.960 0.099 0.000 0.261 581 G HA3 -0.234 3.786 3.960 0.099 0.000 0.261 581 G C -0.192 174.718 174.900 0.017 0.000 1.000 581 G CA 0.162 45.271 45.100 0.014 0.000 0.718 581 G HN 0.494 nan 8.290 nan 0.000 0.519 582 E N 0.011 120.222 120.200 0.018 0.000 2.283 582 E HA 0.450 4.859 4.350 0.099 0.000 0.267 582 E C 0.050 176.666 176.600 0.026 0.000 1.045 582 E CA -0.422 55.989 56.400 0.020 0.000 0.884 582 E CB 0.828 30.538 29.700 0.018 0.000 1.106 582 E HN 0.043 nan 8.360 nan 0.000 0.408 583 T N 1.359 115.930 114.554 0.027 0.000 2.761 583 T HA 0.221 4.631 4.350 0.099 0.000 0.296 583 T C 0.172 174.894 174.700 0.037 0.000 0.934 583 T CA -0.455 61.665 62.100 0.034 0.000 1.091 583 T CB 0.394 69.282 68.868 0.034 0.000 0.896 583 T HN 0.124 nan 8.240 nan 0.000 0.515 584 V N 5.211 125.151 119.914 0.044 0.000 2.811 584 V HA 0.414 4.594 4.120 0.099 0.000 0.302 584 V C 0.520 176.646 176.094 0.053 0.000 1.063 584 V CA -0.196 62.132 62.300 0.047 0.000 1.088 584 V CB 0.942 32.797 31.823 0.054 0.000 0.982 584 V HN 0.709 nan 8.190 nan 0.000 0.485 585 K N 1.892 122.324 120.400 0.054 0.000 2.512 585 K HA 0.820 5.199 4.320 0.099 0.000 0.263 585 K C -1.152 175.493 176.600 0.075 0.000 0.966 585 K CA -0.237 56.093 56.287 0.072 0.000 0.851 585 K CB 2.302 34.833 32.500 0.051 0.000 1.395 585 K HN 1.091 nan 8.250 nan 0.000 0.440 586 C N -0.808 118.558 119.300 0.112 0.000 3.132 586 C HA 0.443 4.962 4.460 0.099 0.000 0.336 586 C C -1.400 173.633 174.990 0.072 0.000 1.387 586 C CA -1.245 57.825 59.018 0.087 0.000 1.202 586 C CB 0.563 28.352 27.740 0.081 0.000 1.451 586 C HN 1.052 nan 8.230 nan 0.000 0.433 587 R N 1.599 122.106 120.500 0.012 0.000 2.267 587 R HA 0.648 5.047 4.340 0.099 0.000 0.319 587 R C 0.168 176.317 176.300 -0.252 0.000 1.067 587 R CA 0.644 56.676 56.100 -0.113 0.000 0.936 587 R CB 0.786 31.039 30.300 -0.079 0.000 1.006 587 R HN 1.434 nan 8.270 nan 0.000 0.452 588 A N 5.403 127.852 122.820 -0.618 0.000 2.272 588 A HA 0.427 4.807 4.320 0.099 0.000 0.275 588 A C -2.155 175.215 177.584 -0.356 0.000 1.096 588 A CA -1.806 49.700 52.037 -0.885 0.000 0.822 588 A CB -0.052 18.258 19.000 -1.149 0.000 1.088 588 A HN 0.697 nan 8.150 nan 0.000 0.495 589 P HA 0.275 nan 4.420 nan 0.000 0.260 589 P C 0.826 178.052 177.300 -0.122 0.000 1.207 589 P CA 1.821 64.845 63.100 -0.126 0.000 0.780 589 P CB 0.416 32.073 31.700 -0.071 0.000 0.789 590 G N 2.708 111.447 108.800 -0.101 0.000 2.391 590 G HA2 -0.017 4.003 3.960 0.099 0.000 0.204 590 G HA3 -0.017 4.003 3.960 0.099 0.000 0.204 590 G C 0.712 175.559 174.900 -0.088 0.000 1.012 590 G CA 0.298 45.347 45.100 -0.085 0.000 0.651 590 G HN 0.913 nan 8.290 nan 0.000 0.494 591 G N -0.452 108.279 108.800 -0.115 0.000 2.624 591 G HA2 0.398 4.417 3.960 0.099 0.000 0.190 591 G HA3 0.398 4.417 3.960 0.099 0.000 0.190 591 G C 0.757 175.586 174.900 -0.119 0.000 1.008 591 G CA 1.151 46.191 45.100 -0.101 0.000 0.731 591 G HN 2.131 nan 8.290 nan 0.000 0.478 592 A N 0.956 123.686 122.820 -0.150 0.000 2.520 592 A HA 0.514 4.893 4.320 0.099 0.000 0.245 592 A C 0.538 178.016 177.584 -0.178 0.000 1.072 592 A CA 0.597 52.543 52.037 -0.151 0.000 0.761 592 A CB 0.121 19.022 19.000 -0.164 0.000 1.004 592 A HN 0.302 nan 8.150 nan 0.000 0.499 593 K N 2.864 123.195 120.400 -0.115 0.000 2.171 593 K HA 0.120 4.499 4.320 0.099 0.000 0.274 593 K C -0.251 176.300 176.600 -0.082 0.000 1.110 593 K CA 0.205 56.440 56.287 -0.087 0.000 0.952 593 K CB 0.196 32.670 32.500 -0.043 0.000 1.309 593 K HN 0.557 nan 8.250 nan 0.000 0.414 594 K N 3.266 123.588 120.400 -0.130 0.000 2.203 594 K HA 0.362 4.741 4.320 0.099 0.000 0.251 594 K C -2.528 174.143 176.600 0.119 0.000 0.944 594 K CA -2.182 54.053 56.287 -0.086 0.000 0.829 594 K CB 1.639 33.964 32.500 -0.292 0.000 1.125 594 K HN 0.277 nan 8.250 nan 0.000 0.430 595 P HA -0.058 nan 4.420 nan 0.000 0.262 595 P C -0.373 177.071 177.300 0.239 0.000 1.182 595 P CA -0.294 62.895 63.100 0.148 0.000 0.761 595 P CB 0.356 32.112 31.700 0.094 0.000 0.795 596 L N 6.100 127.404 121.223 0.134 0.000 2.385 596 L HA 0.159 4.558 4.340 0.099 0.000 0.281 596 L C 0.343 177.201 176.870 -0.020 0.000 1.106 596 L CA 0.542 55.356 54.840 -0.044 0.000 0.856 596 L CB -0.459 41.560 42.059 -0.067 0.000 1.186 596 L HN 0.325 nan 8.230 nan 0.000 0.453 597 R N 5.895 126.353 120.500 -0.069 0.000 2.810 597 R HA 0.352 4.751 4.340 0.099 0.000 0.280 597 R C -2.794 173.504 176.300 -0.004 0.000 1.517 597 R CA -1.512 54.606 56.100 0.030 0.000 1.063 597 R CB 1.108 31.454 30.300 0.076 0.000 1.275 597 R HN 0.375 nan 8.270 nan 0.000 0.464 598 P HA 0.128 nan 4.420 nan 0.000 0.281 598 P C 0.115 177.521 177.300 0.176 0.000 1.252 598 P CA -0.380 62.749 63.100 0.049 0.000 0.778 598 P CB 1.146 32.947 31.700 0.168 0.000 0.895 599 R N 2.125 122.707 120.500 0.136 0.000 2.119 599 R HA -0.101 4.299 4.340 0.099 0.000 0.246 599 R C 0.520 176.656 176.300 -0.275 0.000 1.146 599 R CA 1.563 57.531 56.100 -0.220 0.000 0.962 599 R CB -0.045 29.768 30.300 -0.812 0.000 0.863 599 R HN 0.613 nan 8.270 nan 0.000 0.442 600 W N -0.863 120.650 121.300 0.356 0.000 2.666 600 W HA 0.332 5.055 4.660 0.104 0.000 0.334 600 W C -0.682 175.901 176.519 0.106 0.000 1.051 600 W CA -1.411 56.060 57.345 0.211 0.000 1.224 600 W CB 1.034 30.598 29.460 0.172 0.000 1.405 600 W HN -0.105 nan 8.180 nan 0.000 0.513 601 C N 3.455 122.851 119.300 0.160 0.000 2.264 601 C HA 0.343 4.862 4.460 0.099 0.000 0.324 601 C C -0.372 174.677 174.990 0.097 0.000 1.267 601 C CA 0.076 59.063 59.018 -0.052 0.000 1.618 601 C CB -0.506 27.010 27.740 -0.374 0.000 2.278 601 C HN 0.531 nan 8.230 nan 0.000 0.499 602 D N 3.598 124.036 120.400 0.063 0.000 2.402 602 D HA 0.167 4.866 4.640 0.099 0.000 0.252 602 D C 0.760 177.009 176.300 -0.085 0.000 1.294 602 D CA -0.174 53.817 54.000 -0.015 0.000 0.948 602 D CB 1.024 41.905 40.800 0.135 0.000 1.202 602 D HN 0.705 nan 8.370 nan 0.000 0.561 603 E N 1.573 121.715 120.200 -0.097 0.000 2.396 603 E HA -0.138 4.271 4.350 0.099 0.000 0.200 603 E C 1.409 177.951 176.600 -0.097 0.000 1.023 603 E CA 0.515 56.864 56.400 -0.086 0.000 0.857 603 E CB 0.435 30.097 29.700 -0.063 0.000 0.775 603 E HN 0.383 nan 8.360 nan 0.000 0.525 604 R N 0.261 120.700 120.500 -0.102 0.000 2.115 604 R HA -0.107 4.292 4.340 0.099 0.000 0.230 604 R C 2.457 178.685 176.300 -0.119 0.000 1.111 604 R CA 1.320 57.365 56.100 -0.092 0.000 0.976 604 R CB -0.257 30.002 30.300 -0.068 0.000 0.870 604 R HN 0.157 nan 8.270 nan 0.000 0.445 605 V N -1.420 118.370 119.914 -0.206 0.000 3.305 605 V HA -0.015 4.164 4.120 0.099 0.000 0.269 605 V C 1.005 176.958 176.094 -0.235 0.000 1.157 605 V CA 1.543 63.634 62.300 -0.349 0.000 1.157 605 V CB 0.058 31.304 31.823 -0.962 0.000 0.772 605 V HN 0.281 nan 8.190 nan 0.000 0.498 606 S N -1.219 114.397 115.700 -0.140 0.000 3.082 606 S HA 0.171 4.700 4.470 0.099 0.000 0.253 606 S C 1.193 175.768 174.600 -0.041 0.000 0.961 606 S CA 0.225 58.391 58.200 -0.056 0.000 1.129 606 S CB -0.000 63.179 63.200 -0.034 0.000 1.083 606 S HN 0.671 nan 8.310 nan 0.000 0.605 607 S N 1.587 117.254 115.700 -0.056 0.000 2.474 607 S HA 0.111 4.641 4.470 0.099 0.000 0.235 607 S C 0.514 175.079 174.600 -0.059 0.000 0.997 607 S CA 0.985 59.148 58.200 -0.062 0.000 0.949 607 S CB -0.689 62.465 63.200 -0.076 0.000 0.766 607 S HN 0.874 nan 8.310 nan 0.000 0.517 608 D N -1.466 118.911 120.400 -0.038 0.000 3.309 608 D HA 0.271 4.971 4.640 0.099 0.000 0.335 608 D C 0.639 176.934 176.300 -0.009 0.000 1.393 608 D CA -0.737 53.243 54.000 -0.033 0.000 0.963 608 D CB -0.156 40.618 40.800 -0.045 0.000 1.431 608 D HN -0.196 nan 8.370 nan 0.000 0.583 609 Q N 0.129 119.925 119.800 -0.007 0.000 2.046 609 Q HA 0.022 4.422 4.340 0.099 0.000 0.200 609 Q C 1.916 177.929 176.000 0.021 0.000 0.975 609 Q CA 2.165 57.973 55.803 0.008 0.000 0.836 609 Q CB -0.699 28.041 28.738 0.002 0.000 0.896 609 Q HN 0.490 nan 8.270 nan 0.000 0.428 610 S N 0.617 116.326 115.700 0.016 0.000 2.356 610 S HA -0.113 4.416 4.470 0.099 0.000 0.223 610 S C 1.924 176.551 174.600 0.045 0.000 1.032 610 S CA 1.099 59.316 58.200 0.028 0.000 1.005 610 S CB -0.580 62.631 63.200 0.019 0.000 0.867 610 S HN 0.556 nan 8.310 nan 0.000 0.449 611 A N 1.776 124.615 122.820 0.032 0.000 1.851 611 A HA -0.111 4.268 4.320 0.099 0.000 0.216 611 A C 2.165 179.806 177.584 0.095 0.000 1.195 611 A CA 1.727 53.788 52.037 0.039 0.000 0.622 611 A CB -1.033 17.963 19.000 -0.006 0.000 0.831 611 A HN 0.400 nan 8.150 nan 0.000 0.444 612 L N 0.974 122.249 121.223 0.087 0.000 1.971 612 L HA -0.230 4.170 4.340 0.099 0.000 0.215 612 L C 2.775 179.739 176.870 0.156 0.000 1.072 612 L CA 3.136 58.061 54.840 0.143 0.000 0.758 612 L CB -0.715 41.399 42.059 0.090 0.000 0.889 612 L HN 0.514 nan 8.230 nan 0.000 0.433 613 S N -1.758 114.002 115.700 0.101 0.000 2.419 613 S HA -0.165 4.364 4.470 0.099 0.000 0.235 613 S C 1.836 176.499 174.600 0.105 0.000 1.019 613 S CA 1.192 59.443 58.200 0.085 0.000 0.982 613 S CB -0.523 62.711 63.200 0.058 0.000 0.789 613 S HN 0.546 nan 8.310 nan 0.000 0.490 614 E N 0.105 120.385 120.200 0.134 0.000 2.190 614 E HA 0.187 4.596 4.350 0.099 0.000 0.191 614 E C 1.453 178.203 176.600 0.250 0.000 0.978 614 E CA 0.173 56.667 56.400 0.156 0.000 0.839 614 E CB -0.240 29.537 29.700 0.129 0.000 0.787 614 E HN 0.590 nan 8.360 nan 0.000 0.473 615 F N 1.276 121.277 119.950 0.085 0.000 2.206 615 F HA -0.017 4.569 4.527 0.098 0.000 0.298 615 F C 1.979 177.871 175.800 0.154 0.000 1.090 615 F CA 0.604 58.677 58.000 0.122 0.000 1.323 615 F CB -0.256 38.777 39.000 0.055 0.000 1.028 615 F HN -0.111 nan 8.300 nan 0.000 0.492 616 I N 0.532 121.132 120.570 0.050 0.000 2.076 616 I HA -0.368 3.861 4.170 0.099 0.000 0.237 616 I C 2.532 178.619 176.117 -0.051 0.000 1.059 616 I CA 1.977 63.233 61.300 -0.072 0.000 1.317 616 I CB -0.669 37.337 38.000 0.010 0.000 1.037 616 I HN 0.015 nan 8.210 nan 0.000 0.398 617 K N 0.760 121.180 120.400 0.033 0.000 2.097 617 K HA -0.320 4.059 4.320 0.099 0.000 0.214 617 K C 2.115 178.746 176.600 0.052 0.000 1.052 617 K CA 2.341 58.657 56.287 0.049 0.000 0.932 617 K CB -0.548 32.004 32.500 0.087 0.000 0.716 617 K HN 0.254 nan 8.250 nan 0.000 0.455 618 F N 0.732 120.649 119.950 -0.055 0.000 2.031 618 F HA -0.135 4.451 4.527 0.099 0.000 0.295 618 F C 2.127 177.840 175.800 -0.145 0.000 1.133 618 F CA 1.971 59.936 58.000 -0.059 0.000 1.188 618 F CB -0.979 38.023 39.000 0.003 0.000 0.974 618 F HN 0.121 nan 8.300 nan 0.000 0.473 619 A N -0.412 122.103 122.820 -0.509 0.000 1.978 619 A HA -0.231 4.148 4.320 0.099 0.000 0.220 619 A C 1.962 179.392 177.584 -0.256 0.000 1.170 619 A CA 1.698 53.364 52.037 -0.618 0.000 0.636 619 A CB -1.016 17.520 19.000 -0.773 0.000 0.810 619 A HN 0.598 nan 8.150 nan 0.000 0.448 620 E N -1.303 118.804 120.200 -0.155 0.000 2.365 620 E HA 0.289 4.698 4.350 0.099 0.000 0.188 620 E C 1.317 177.866 176.600 -0.086 0.000 1.102 620 E CA 0.326 56.690 56.400 -0.059 0.000 0.927 620 E CB -0.462 29.220 29.700 -0.031 0.000 1.073 620 E HN 0.668 nan 8.360 nan 0.000 0.467 621 G N 1.467 110.177 108.800 -0.150 0.000 2.990 621 G HA2 -0.393 3.627 3.960 0.099 0.000 0.225 621 G HA3 -0.393 3.627 3.960 0.099 0.000 0.225 621 G C 0.928 175.776 174.900 -0.085 0.000 1.304 621 G CA 0.423 45.451 45.100 -0.121 0.000 0.816 621 G HN 0.335 nan 8.290 nan 0.000 0.528 622 R N -0.650 119.821 120.500 -0.047 0.000 2.660 622 R HA 0.115 4.514 4.340 0.099 0.000 0.035 622 R C 0.307 176.611 176.300 0.006 0.000 0.502 622 R CA 0.434 56.532 56.100 -0.002 0.000 0.761 622 R CB -0.856 29.455 30.300 0.018 0.000 0.778 622 R HN 0.622 nan 8.270 nan 0.000 0.614 623 R N 0.000 120.497 120.500 -0.004 0.000 2.786 623 R HA 0.000 4.399 4.340 0.099 0.000 0.208 623 R CA 0.000 56.101 56.100 0.002 0.000 0.921 623 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535