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 2j04_1_D DATA FIRST_RESID 167 DATA SEQUENCE RDKIERIYGL NKEKLLLLAK VKEGFETSVF DFPFKNIQPD SPYFVCLDPP DATA SEQUENCE CKKESAYNKV IGDKNRTVYH EINKTEFENM IKLRTKRLKL LIGEVDAEVS DATA SEQUENCE TGDKIEFPVL ANGKRRGFIY NVGXXXTDIA WLNIEENTDI GKDIQYLAVA DATA SEQUENCE VSQYXXXXXX XXXXXXXXXX XSSCIQIFKM NTSTLHCVKV QTIVHSFGEV DATA SEQUENCE WDLKWHEGcH APHLVGcLSF VSQEGTINFL EIIDNATDVH VFKMCEKPSL DATA SEQUENCE TLSLADSLIT TFDFLSPTTV VCGFKNGFVA EFDLTDPEVP SFYDQVHDSY DATA SEQUENCE ILSVSTAYSD FEDTVVSTVA VDGYFYIFNP KDIATTKTTV SRFRGSNLVP DATA SEQUENCE VVYCPQIYSY IYSDGASSLR AVPSRAAFAV HPLVSRETTI TAIGVSRLHP DATA SEQUENCE MVLAGSADGS LIITNAARRL LHGXXXXXXX XKSLRLWKWD YSIKDDKYRI DATA SEQUENCE DSSYEVYPXX XXXXXXXXXX AHGINITCTK WNETSAGGKC YAFSNSAGLL DATA SEQUENCE TLEYLSLEH 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 167 R HA 0.000 nan 4.340 nan 0.000 0.208 167 R C 0.000 176.327 176.300 0.046 0.000 0.893 167 R CA 0.000 56.119 56.100 0.032 0.000 0.921 167 R CB 0.000 30.312 30.300 0.020 0.000 0.687 168 D N 0.892 121.322 120.400 0.050 0.000 2.538 168 D HA 0.096 4.736 4.640 0.000 0.000 0.231 168 D C 0.956 177.300 176.300 0.074 0.000 1.229 168 D CA -0.002 54.032 54.000 0.058 0.000 0.828 168 D CB 0.918 41.745 40.800 0.045 0.000 1.035 168 D HN -0.096 nan 8.370 nan 0.000 0.495 169 K N 0.904 121.356 120.400 0.086 0.000 2.067 169 K HA 0.188 4.508 4.320 0.000 0.000 0.203 169 K C 2.007 178.677 176.600 0.117 0.000 1.048 169 K CA 0.380 56.730 56.287 0.105 0.000 0.954 169 K CB -0.421 32.152 32.500 0.121 0.000 0.737 169 K HN 0.161 nan 8.250 nan 0.000 0.444 170 I N 0.848 121.504 120.570 0.143 0.000 2.286 170 I HA -0.286 3.884 4.170 0.000 0.000 0.248 170 I C 1.736 177.982 176.117 0.215 0.000 1.115 170 I CA 1.554 62.995 61.300 0.235 0.000 1.392 170 I CB 0.048 38.153 38.000 0.175 0.000 1.065 170 I HN 0.302 nan 8.210 nan 0.000 0.418 171 E N 0.004 120.277 120.200 0.122 0.000 2.047 171 E HA -0.280 4.070 4.350 0.000 0.000 0.191 171 E C 2.220 178.868 176.600 0.080 0.000 0.987 171 E CA 0.810 57.264 56.400 0.091 0.000 0.799 171 E CB -0.101 29.636 29.700 0.063 0.000 0.752 171 E HN 0.216 nan 8.360 nan 0.000 0.449 172 R N 1.284 121.833 120.500 0.081 0.000 2.081 172 R HA -0.086 4.254 4.340 0.000 0.000 0.235 172 R C 1.948 178.284 176.300 0.059 0.000 1.131 172 R CA 1.363 57.520 56.100 0.096 0.000 0.960 172 R CB -0.573 29.806 30.300 0.132 0.000 0.856 172 R HN 0.220 nan 8.270 nan 0.000 0.436 173 I N -1.171 119.365 120.570 -0.057 0.000 2.500 173 I HA -0.164 4.006 4.170 0.000 0.000 0.252 173 I C 0.987 176.785 176.117 -0.531 0.000 1.142 173 I CA 1.014 62.097 61.300 -0.362 0.000 1.451 173 I CB -0.037 37.620 38.000 -0.571 0.000 1.093 173 I HN 0.102 nan 8.210 nan 0.000 0.430 174 Y N 0.589 120.875 120.300 -0.024 0.000 2.445 174 Y HA 0.439 4.989 4.550 0.000 0.000 0.247 174 Y C 1.296 177.143 175.900 -0.090 0.000 1.129 174 Y CA 0.191 58.240 58.100 -0.084 0.000 1.251 174 Y CB 0.194 38.589 38.460 -0.109 0.000 1.176 174 Y HN 0.162 nan 8.280 nan 0.000 0.522 175 G N 0.720 109.561 108.800 0.068 0.000 2.760 175 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 175 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 175 G C -0.617 174.302 174.900 0.032 0.000 1.359 175 G CA -0.405 44.719 45.100 0.040 0.000 0.861 175 G HN 0.187 nan 8.290 nan 0.000 0.541 176 L N 0.849 122.084 121.223 0.020 0.000 2.776 176 L HA 0.754 5.094 4.340 0.000 0.000 0.165 176 L C 1.331 178.196 176.870 -0.009 0.000 1.145 176 L CA 0.750 55.597 54.840 0.011 0.000 1.230 176 L CB -0.218 41.852 42.059 0.019 0.000 2.044 176 L HN 1.787 nan 8.230 nan 0.000 0.484 177 N N -0.449 118.253 118.700 0.003 0.000 3.222 177 N HA -0.128 4.612 4.740 0.000 0.000 0.268 177 N C 0.087 175.587 175.510 -0.018 0.000 1.088 177 N CA 0.558 53.615 53.050 0.012 0.000 0.683 177 N CB -0.387 38.104 38.487 0.006 0.000 1.148 177 N HN 0.654 nan 8.380 nan 0.000 0.558 178 K N 1.451 121.859 120.400 0.014 0.000 2.286 178 K HA -0.082 4.238 4.320 0.000 0.000 0.203 178 K C 1.646 178.250 176.600 0.006 0.000 1.045 178 K CA 1.497 57.788 56.287 0.007 0.000 0.935 178 K CB 0.107 32.620 32.500 0.021 0.000 0.737 178 K HN 0.563 nan 8.250 nan 0.000 0.460 179 E N 0.625 120.852 120.200 0.046 0.000 2.006 179 E HA -0.207 4.143 4.350 0.000 0.000 0.192 179 E C 2.018 178.581 176.600 -0.061 0.000 0.993 179 E CA 1.264 57.721 56.400 0.095 0.000 0.808 179 E CB -0.012 29.882 29.700 0.323 0.000 0.764 179 E HN 0.242 nan 8.360 nan 0.000 0.449 180 K N 0.787 120.942 120.400 -0.408 0.000 2.103 180 K HA -0.163 4.157 4.320 0.000 0.000 0.207 180 K C 2.165 178.541 176.600 -0.374 0.000 1.048 180 K CA 1.038 56.827 56.287 -0.831 0.000 0.930 180 K CB -0.153 31.494 32.500 -1.422 0.000 0.716 180 K HN 0.062 nan 8.250 nan 0.000 0.444 181 L N 0.711 121.788 121.223 -0.242 0.000 2.083 181 L HA -0.161 4.179 4.340 0.000 0.000 0.209 181 L C 2.264 179.075 176.870 -0.099 0.000 1.083 181 L CA 0.975 55.727 54.840 -0.148 0.000 0.752 181 L CB -0.252 41.758 42.059 -0.082 0.000 0.899 181 L HN 0.232 nan 8.230 nan 0.000 0.433 182 L N -1.019 120.165 121.223 -0.065 0.000 2.141 182 L HA -0.209 4.131 4.340 0.000 0.000 0.209 182 L C 2.431 179.291 176.870 -0.017 0.000 1.094 182 L CA 0.797 55.624 54.840 -0.022 0.000 0.763 182 L CB -0.352 41.711 42.059 0.007 0.000 0.908 182 L HN 0.280 nan 8.230 nan 0.000 0.437 183 L N -0.770 120.431 121.223 -0.038 0.000 2.046 183 L HA -0.238 4.102 4.340 0.000 0.000 0.208 183 L C 2.434 179.259 176.870 -0.075 0.000 1.077 183 L CA 1.047 55.868 54.840 -0.031 0.000 0.747 183 L CB -0.285 41.765 42.059 -0.015 0.000 0.896 183 L HN 0.298 nan 8.230 nan 0.000 0.432 184 L N -0.447 120.699 121.223 -0.129 0.000 2.217 184 L HA -0.055 4.285 4.340 0.000 0.000 0.211 184 L C 2.745 179.562 176.870 -0.089 0.000 1.107 184 L CA 1.672 56.411 54.840 -0.168 0.000 0.783 184 L CB -1.457 40.431 42.059 -0.284 0.000 0.919 184 L HN 0.123 nan 8.230 nan 0.000 0.442 185 A N -0.690 122.101 122.820 -0.048 0.000 1.902 185 A HA -0.231 4.089 4.320 0.000 0.000 0.217 185 A C 2.410 180.023 177.584 0.050 0.000 1.181 185 A CA 1.666 53.703 52.037 -0.001 0.000 0.623 185 A CB -0.344 18.663 19.000 0.012 0.000 0.818 185 A HN 0.336 nan 8.150 nan 0.000 0.443 186 K N -0.656 119.790 120.400 0.077 0.000 2.155 186 K HA 0.013 4.333 4.320 0.000 0.000 0.203 186 K C 1.832 178.510 176.600 0.130 0.000 1.052 186 K CA 1.076 57.476 56.287 0.188 0.000 0.948 186 K CB -0.153 32.448 32.500 0.169 0.000 0.728 186 K HN 0.308 nan 8.250 nan 0.000 0.448 187 V N 1.500 121.446 119.914 0.053 0.000 2.244 187 V HA -0.252 3.868 4.120 0.000 0.000 0.244 187 V C 2.269 178.398 176.094 0.058 0.000 1.042 187 V CA 1.646 63.989 62.300 0.070 0.000 1.006 187 V CB -0.377 31.395 31.823 -0.085 0.000 0.641 187 V HN 0.301 nan 8.190 nan 0.000 0.446 188 K N 0.005 120.396 120.400 -0.016 0.000 2.020 188 K HA -0.272 4.048 4.320 0.000 0.000 0.212 188 K C 2.175 178.730 176.600 -0.074 0.000 1.050 188 K CA 2.296 58.565 56.287 -0.030 0.000 0.929 188 K CB -0.191 32.289 32.500 -0.034 0.000 0.714 188 K HN 0.563 nan 8.250 nan 0.000 0.443 189 E N -0.904 119.225 120.200 -0.119 0.000 2.072 189 E HA -0.131 4.219 4.350 0.000 0.000 0.191 189 E C 2.051 178.273 176.600 -0.630 0.000 0.985 189 E CA 0.984 57.221 56.400 -0.271 0.000 0.801 189 E CB -0.186 29.428 29.700 -0.143 0.000 0.750 189 E HN 0.555 nan 8.360 nan 0.000 0.452 190 G N 0.523 108.854 108.800 -0.782 0.000 2.446 190 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 190 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 190 G C 1.034 175.345 174.900 -0.981 0.000 1.168 190 G CA 0.788 45.196 45.100 -1.153 0.000 0.771 190 G HN 0.181 nan 8.290 nan 0.000 0.551 191 F N -0.145 119.652 119.950 -0.255 0.000 2.706 191 F HA 0.360 4.887 4.527 0.000 0.000 0.313 191 F C 1.895 177.618 175.800 -0.129 0.000 1.096 191 F CA -0.390 57.512 58.000 -0.163 0.000 1.219 191 F CB 0.441 39.339 39.000 -0.170 0.000 1.051 191 F HN 0.128 nan 8.300 nan 0.000 0.568 192 E N 0.491 120.675 120.200 -0.026 0.000 2.273 192 E HA -0.174 4.176 4.350 0.000 0.000 0.198 192 E C 1.500 178.072 176.600 -0.046 0.000 1.002 192 E CA 1.653 58.033 56.400 -0.033 0.000 0.828 192 E CB 0.122 29.782 29.700 -0.066 0.000 0.747 192 E HN 0.304 nan 8.360 nan 0.000 0.491 193 T N -0.053 114.456 114.554 -0.075 0.000 2.896 193 T HA -0.030 4.320 4.350 0.000 0.000 0.263 193 T C 0.930 175.605 174.700 -0.042 0.000 1.050 193 T CA 0.665 62.726 62.100 -0.064 0.000 1.140 193 T CB 0.089 68.910 68.868 -0.079 0.000 0.877 193 T HN -0.010 nan 8.240 nan 0.000 0.457 194 S N 2.459 118.163 115.700 0.007 0.000 3.024 194 S HA 0.160 4.630 4.470 0.000 0.000 0.316 194 S C 1.514 176.096 174.600 -0.029 0.000 1.197 194 S CA -0.482 57.752 58.200 0.057 0.000 1.097 194 S CB 0.173 63.516 63.200 0.238 0.000 1.471 194 S HN 0.155 nan 8.310 nan 0.000 0.543 195 V N 1.701 121.509 119.914 -0.177 0.000 2.223 195 V HA -0.143 3.977 4.120 0.000 0.000 0.244 195 V C 1.200 176.983 176.094 -0.519 0.000 1.045 195 V CA 1.890 63.899 62.300 -0.485 0.000 1.000 195 V CB -0.649 30.701 31.823 -0.787 0.000 0.635 195 V HN 0.862 nan 8.190 nan 0.000 0.445 196 F N -1.240 118.748 119.950 0.063 0.000 2.706 196 F HA 0.452 4.979 4.527 0.000 0.000 0.313 196 F C 0.224 176.067 175.800 0.071 0.000 1.096 196 F CA -0.193 57.840 58.000 0.055 0.000 1.219 196 F CB 0.953 39.973 39.000 0.034 0.000 1.051 196 F HN 0.163 nan 8.300 nan 0.000 0.568 197 D N 0.563 121.081 120.400 0.196 0.000 2.836 197 D HA 0.225 4.865 4.640 0.000 0.000 0.215 197 D C -1.402 174.964 176.300 0.111 0.000 1.255 197 D CA -0.537 53.523 54.000 0.100 0.000 0.822 197 D CB 1.388 42.221 40.800 0.056 0.000 1.656 197 D HN -0.051 nan 8.370 nan 0.000 0.511 198 F N 1.251 121.231 119.950 0.049 0.000 2.469 198 F HA 0.782 5.309 4.527 0.000 0.000 0.332 198 F C -2.356 173.484 175.800 0.067 0.000 1.103 198 F CA -2.341 55.703 58.000 0.074 0.000 0.979 198 F CB 1.020 40.147 39.000 0.211 0.000 1.137 198 F HN -0.061 nan 8.300 nan 0.000 0.463 199 P HA -0.109 nan 4.420 nan 0.000 0.262 199 P C 0.578 178.039 177.300 0.267 0.000 1.182 199 P CA 0.281 63.465 63.100 0.140 0.000 0.761 199 P CB 0.512 32.267 31.700 0.092 0.000 0.795 200 F N 4.954 124.965 119.950 0.103 0.000 2.161 200 F HA -0.237 4.290 4.527 0.000 0.000 0.300 200 F C 1.958 177.889 175.800 0.217 0.000 1.089 200 F CA 1.693 59.803 58.000 0.182 0.000 1.282 200 F CB -0.250 38.858 39.000 0.180 0.000 1.010 200 F HN 0.218 nan 8.300 nan 0.000 0.485 201 K N 0.024 120.626 120.400 0.336 0.000 2.127 201 K HA -0.250 4.070 4.320 0.000 0.000 0.208 201 K C 1.293 177.966 176.600 0.121 0.000 1.047 201 K CA 1.925 58.342 56.287 0.217 0.000 0.927 201 K CB -0.648 31.963 32.500 0.184 0.000 0.716 201 K HN 0.317 nan 8.250 nan 0.000 0.450 202 N N 0.502 119.271 118.700 0.116 0.000 2.571 202 N HA 0.016 4.756 4.740 0.000 0.000 0.189 202 N C 1.142 176.776 175.510 0.206 0.000 1.154 202 N CA 0.652 53.752 53.050 0.084 0.000 0.907 202 N CB 0.132 38.480 38.487 -0.231 0.000 0.977 202 N HN 0.229 nan 8.380 nan 0.000 0.449 203 I N -0.371 120.298 120.570 0.165 0.000 4.070 203 I HA 0.049 4.219 4.170 0.000 0.000 0.328 203 I C -0.064 176.230 176.117 0.296 0.000 1.298 203 I CA 0.017 61.439 61.300 0.204 0.000 1.173 203 I CB 0.264 38.290 38.000 0.043 0.000 1.051 203 I HN 0.025 nan 8.210 nan 0.000 0.409 204 Q N 1.457 121.316 119.800 0.099 0.000 2.288 204 Q HA 0.166 4.506 4.340 0.000 0.000 0.254 204 Q C -1.747 174.088 176.000 -0.276 0.000 0.932 204 Q CA -2.030 53.748 55.803 -0.043 0.000 0.902 204 Q CB 0.340 29.063 28.738 -0.025 0.000 1.203 204 Q HN -0.043 nan 8.270 nan 0.000 0.415 205 P HA -0.217 nan 4.420 nan 0.000 0.217 205 P C 0.602 177.536 177.300 -0.610 0.000 1.148 205 P CA 1.645 63.922 63.100 -1.371 0.000 0.834 205 P CB 0.251 31.475 31.700 -0.794 0.000 0.783 206 D N -1.851 118.377 120.400 -0.288 0.000 2.349 206 D HA -0.004 4.636 4.640 0.000 0.000 0.224 206 D C 0.468 176.731 176.300 -0.063 0.000 1.029 206 D CA 0.209 54.128 54.000 -0.136 0.000 0.879 206 D CB -0.618 40.133 40.800 -0.081 0.000 0.906 206 D HN 0.008 nan 8.370 nan 0.000 0.528 207 S N 1.528 117.216 115.700 -0.020 0.000 2.564 207 S HA 0.165 4.635 4.470 0.000 0.000 0.278 207 S C -1.409 173.203 174.600 0.019 0.000 1.333 207 S CA -1.088 57.140 58.200 0.047 0.000 1.048 207 S CB 1.234 64.523 63.200 0.147 0.000 0.900 207 S HN -0.035 nan 8.310 nan 0.000 0.505 208 P HA 0.012 nan 4.420 nan 0.000 0.237 208 P C -0.032 177.073 177.300 -0.324 0.000 1.178 208 P CA 0.837 63.774 63.100 -0.272 0.000 0.766 208 P CB -0.042 31.374 31.700 -0.473 0.000 0.876 209 Y N -2.071 118.258 120.300 0.048 0.000 2.445 209 Y HA 0.270 4.820 4.550 -0.000 0.000 0.247 209 Y C 0.930 176.885 175.900 0.090 0.000 1.129 209 Y CA -1.475 56.637 58.100 0.020 0.000 1.251 209 Y CB -0.647 37.757 38.460 -0.094 0.000 1.176 209 Y HN -0.200 nan 8.280 nan 0.000 0.522 210 F N 1.746 121.761 119.950 0.108 0.000 2.571 210 F HA 0.308 4.835 4.527 0.000 0.000 0.390 210 F C -0.316 175.528 175.800 0.074 0.000 1.043 210 F CA 0.018 58.068 58.000 0.085 0.000 1.164 210 F CB 0.231 39.254 39.000 0.038 0.000 1.049 210 F HN -0.312 nan 8.300 nan 0.000 0.552 211 V N 7.252 126.863 119.914 -0.505 0.000 2.525 211 V HA 0.311 4.431 4.120 0.000 0.000 0.299 211 V C -1.068 174.595 176.094 -0.718 0.000 1.034 211 V CA -0.838 61.178 62.300 -0.474 0.000 0.863 211 V CB 1.636 33.338 31.823 -0.202 0.000 0.999 211 V HN 0.951 nan 8.190 nan 0.000 0.423 212 C N 7.426 126.337 119.300 -0.648 0.000 2.442 212 C HA 0.587 5.047 4.460 0.000 0.000 0.335 212 C C -0.577 174.309 174.990 -0.174 0.000 1.134 212 C CA -0.527 58.207 59.018 -0.473 0.000 1.344 212 C CB -0.019 27.417 27.740 -0.507 0.000 1.956 212 C HN 0.836 nan 8.230 nan 0.000 0.438 213 L N 6.507 127.655 121.223 -0.125 0.000 2.360 213 L HA 0.335 4.675 4.340 0.000 0.000 0.265 213 L C 0.281 177.227 176.870 0.126 0.000 1.066 213 L CA 0.018 54.875 54.840 0.029 0.000 0.929 213 L CB 0.209 42.272 42.059 0.008 0.000 1.306 213 L HN 0.718 nan 8.230 nan 0.000 0.434 214 D N 4.943 125.388 120.400 0.075 0.000 2.548 214 D HA 0.028 4.668 4.640 0.000 0.000 0.231 214 D C -1.973 174.280 176.300 -0.078 0.000 1.142 214 D CA -0.286 53.728 54.000 0.023 0.000 0.866 214 D CB 0.959 41.763 40.800 0.007 0.000 1.190 214 D HN 0.247 nan 8.370 nan 0.000 0.469 215 P HA 0.084 nan 4.420 nan 0.000 0.274 215 P C -1.945 175.026 177.300 -0.549 0.000 1.231 215 P CA -1.201 61.484 63.100 -0.692 0.000 0.790 215 P CB 0.448 31.944 31.700 -0.339 0.000 0.951 216 P HA -0.182 nan 4.420 nan 0.000 0.218 216 P C 1.116 178.296 177.300 -0.199 0.000 1.152 216 P CA 1.629 64.550 63.100 -0.298 0.000 0.857 216 P CB -0.542 31.049 31.700 -0.182 0.000 0.787 217 C N -2.103 117.010 119.300 -0.312 0.000 2.509 217 C HA 0.340 4.800 4.460 0.000 0.000 0.301 217 C C 1.286 176.137 174.990 -0.233 0.000 1.317 217 C CA -0.957 57.821 59.018 -0.400 0.000 1.667 217 C CB -1.903 25.162 27.740 -1.126 0.000 1.717 217 C HN 0.051 nan 8.230 nan 0.000 0.595 218 K N 1.298 121.619 120.400 -0.132 0.000 2.443 218 K HA 0.359 4.679 4.320 0.000 0.000 0.284 218 K C 0.965 177.572 176.600 0.012 0.000 0.992 218 K CA -0.004 56.275 56.287 -0.014 0.000 1.292 218 K CB 0.142 32.641 32.500 -0.002 0.000 1.705 218 K HN 0.102 nan 8.250 nan 0.000 0.778 219 K N -0.080 120.339 120.400 0.032 0.000 3.596 219 K HA -0.280 4.040 4.320 0.000 0.000 0.295 219 K C 0.726 177.354 176.600 0.047 0.000 1.230 219 K CA 2.313 58.619 56.287 0.031 0.000 1.029 219 K CB -1.157 31.350 32.500 0.011 0.000 1.303 219 K HN 0.561 nan 8.250 nan 0.000 0.442 220 E N -0.512 119.729 120.200 0.067 0.000 2.571 220 E HA 0.039 4.389 4.350 0.000 0.000 0.204 220 E C -0.308 176.357 176.600 0.110 0.000 0.851 220 E CA 0.855 57.301 56.400 0.077 0.000 1.358 220 E CB 1.225 30.968 29.700 0.071 0.000 1.327 220 E HN 0.659 nan 8.360 nan 0.000 0.665 221 S N -0.061 115.725 115.700 0.144 0.000 3.808 221 S HA -0.245 4.225 4.470 0.000 0.000 0.312 221 S C 0.990 175.651 174.600 0.102 0.000 1.134 221 S CA 1.536 59.862 58.200 0.210 0.000 0.884 221 S CB -2.263 61.163 63.200 0.378 0.000 0.918 221 S HN 0.648 nan 8.310 nan 0.000 0.523 222 A N 0.946 123.808 122.820 0.070 0.000 2.268 222 A HA -0.384 3.936 4.320 0.000 0.000 0.292 222 A C 1.302 178.884 177.584 -0.003 0.000 4.069 222 A CA 3.343 55.383 52.037 0.005 0.000 1.021 222 A CB -2.208 16.750 19.000 -0.071 0.000 0.480 222 A HN 2.142 nan 8.150 nan 0.000 0.425 223 Y N 0.146 120.311 120.300 -0.224 0.000 2.100 223 Y HA -0.460 4.090 4.550 0.000 0.000 0.157 223 Y C 2.176 178.010 175.900 -0.109 0.000 1.167 223 Y CA 3.201 61.185 58.100 -0.193 0.000 0.764 223 Y CB -1.156 37.197 38.460 -0.179 0.000 0.605 223 Y HN 0.654 nan 8.280 nan 0.000 0.626 224 N N -0.047 118.859 118.700 0.344 0.000 2.247 224 N HA -0.234 4.506 4.740 0.000 0.000 0.189 224 N C 1.463 176.973 175.510 -0.001 0.000 1.009 224 N CA 1.637 54.801 53.050 0.189 0.000 0.872 224 N CB -0.276 38.331 38.487 0.200 0.000 0.980 224 N HN 0.529 nan 8.380 nan 0.000 0.436 225 K N -0.055 120.328 120.400 -0.029 0.000 2.365 225 K HA 0.001 4.321 4.320 0.000 0.000 0.197 225 K C 1.645 178.172 176.600 -0.122 0.000 1.042 225 K CA 0.249 56.503 56.287 -0.055 0.000 0.987 225 K CB 0.481 32.967 32.500 -0.024 0.000 0.779 225 K HN 0.020 nan 8.250 nan 0.000 0.484 226 V N -1.035 118.753 119.914 -0.210 0.000 3.054 226 V HA 0.141 4.261 4.120 0.000 0.000 0.227 226 V C 1.289 177.170 176.094 -0.356 0.000 1.252 226 V CA 0.200 62.331 62.300 -0.282 0.000 1.279 226 V CB 0.146 31.778 31.823 -0.317 0.000 1.118 226 V HN 0.097 nan 8.190 nan 0.000 0.504 227 I N 1.015 121.291 120.570 -0.490 0.000 3.059 227 I HA 0.305 4.475 4.170 0.000 0.000 0.270 227 I C 1.871 177.734 176.117 -0.423 0.000 1.238 227 I CA 1.199 62.197 61.300 -0.503 0.000 1.478 227 I CB -0.264 37.326 38.000 -0.684 0.000 1.097 227 I HN 0.624 nan 8.210 nan 0.000 0.455 228 G N 0.867 109.429 108.800 -0.397 0.000 2.693 228 G HA2 -0.508 3.452 3.960 0.000 0.000 0.354 228 G HA3 -0.508 3.452 3.960 0.000 0.000 0.354 228 G C 0.847 175.696 174.900 -0.085 0.000 1.207 228 G CA 1.347 46.343 45.100 -0.174 0.000 0.958 228 G HN 0.375 nan 8.290 nan 0.000 0.560 229 D N -0.916 119.446 120.400 -0.062 0.000 3.154 229 D HA 0.189 4.829 4.640 0.000 0.000 0.278 229 D C 0.885 177.166 176.300 -0.032 0.000 1.460 229 D CA 0.547 54.534 54.000 -0.021 0.000 1.114 229 D CB 0.217 41.009 40.800 -0.013 0.000 1.151 229 D HN 0.140 nan 8.370 nan 0.000 0.376 230 K N 1.733 122.107 120.400 -0.044 0.000 2.724 230 K HA 0.337 4.657 4.320 0.000 0.000 0.198 230 K C -0.580 175.986 176.600 -0.057 0.000 1.099 230 K CA -0.164 56.098 56.287 -0.043 0.000 1.025 230 K CB 0.366 32.847 32.500 -0.032 0.000 1.509 230 K HN 0.102 nan 8.250 nan 0.000 0.564 231 N N 0.312 118.968 118.700 -0.075 0.000 2.181 231 N HA 0.050 4.790 4.740 0.000 0.000 0.207 231 N C -0.012 175.458 175.510 -0.066 0.000 1.182 231 N CA -0.297 52.701 53.050 -0.087 0.000 0.893 231 N CB 0.359 38.764 38.487 -0.136 0.000 1.032 231 N HN 0.168 nan 8.380 nan 0.000 0.513 232 R N 0.947 121.417 120.500 -0.049 0.000 2.740 232 R HA 0.031 4.371 4.340 0.000 0.000 0.263 232 R C 0.402 176.700 176.300 -0.005 0.000 0.997 232 R CA 0.613 56.699 56.100 -0.023 0.000 1.108 232 R CB -0.246 30.047 30.300 -0.012 0.000 0.969 232 R HN 0.089 nan 8.270 nan 0.000 0.431 233 T N 0.293 114.857 114.554 0.017 0.000 3.976 233 T HA 0.326 4.676 4.350 0.000 0.000 0.393 233 T C 0.768 175.486 174.700 0.030 0.000 1.208 233 T CA -0.151 61.971 62.100 0.036 0.000 0.970 233 T CB 0.218 69.123 68.868 0.062 0.000 1.759 233 T HN 0.579 nan 8.240 nan 0.000 0.527 234 V N -2.410 117.527 119.914 0.037 0.000 3.203 234 V HA 0.531 4.651 4.120 0.000 0.000 0.305 234 V C -0.215 175.881 176.094 0.004 0.000 1.361 234 V CA -1.800 60.525 62.300 0.042 0.000 1.066 234 V CB 0.600 32.480 31.823 0.096 0.000 1.085 234 V HN 0.880 nan 8.190 nan 0.000 0.456 235 Y N 1.336 121.557 120.300 -0.132 0.000 2.585 235 Y HA 0.192 4.742 4.550 0.000 0.000 0.354 235 Y C 0.481 176.316 175.900 -0.107 0.000 1.261 235 Y CA 0.844 58.816 58.100 -0.214 0.000 1.463 235 Y CB -0.030 38.379 38.460 -0.085 0.000 1.326 235 Y HN 0.957 nan 8.280 nan 0.000 0.700 236 H N -0.004 118.647 119.070 -0.698 0.000 3.162 236 H HA 0.317 4.873 4.556 0.000 0.000 0.309 236 H C -1.696 173.434 175.328 -0.330 0.000 1.156 236 H CA -0.918 54.787 56.048 -0.572 0.000 1.586 236 H CB 0.819 30.462 29.762 -0.200 0.000 1.740 236 H HN 0.683 nan 8.280 nan 0.000 0.525 237 E N 4.923 124.970 120.200 -0.254 0.000 2.028 237 E HA 0.203 4.553 4.350 0.000 0.000 0.266 237 E C 0.850 177.481 176.600 0.053 0.000 0.962 237 E CA -0.635 55.807 56.400 0.071 0.000 0.784 237 E CB 0.386 30.237 29.700 0.252 0.000 1.114 237 E HN 0.677 nan 8.360 nan 0.000 0.414 238 I N 2.491 123.104 120.570 0.071 0.000 2.612 238 I HA -0.284 3.886 4.170 0.000 0.000 0.142 238 I C 1.766 177.881 176.117 -0.004 0.000 0.945 238 I CA 0.967 62.343 61.300 0.128 0.000 1.293 238 I CB -0.538 37.541 38.000 0.131 0.000 1.069 238 I HN 0.725 nan 8.210 nan 0.000 0.419 239 N N 0.228 118.929 118.700 0.003 0.000 2.922 239 N HA -0.425 4.315 4.740 0.000 0.000 0.224 239 N C 1.188 176.625 175.510 -0.122 0.000 0.833 239 N CA 2.296 55.326 53.050 -0.034 0.000 1.103 239 N CB -0.586 37.896 38.487 -0.008 0.000 1.000 239 N HN 0.818 nan 8.380 nan 0.000 0.621 240 K N -2.448 117.739 120.400 -0.354 0.000 8.476 240 K HA -0.316 4.004 4.320 0.000 0.000 0.488 240 K C 1.104 177.604 176.600 -0.166 0.000 0.381 240 K CA 2.799 58.769 56.287 -0.528 0.000 1.931 240 K CB -1.748 30.574 32.500 -0.298 0.000 0.770 240 K HN 0.387 nan 8.250 nan 0.000 0.953 241 T N 1.352 115.855 114.554 -0.084 0.000 2.833 241 T HA -0.121 4.229 4.350 0.000 0.000 0.269 241 T C 1.358 176.029 174.700 -0.049 0.000 1.054 241 T CA 1.462 63.538 62.100 -0.040 0.000 1.135 241 T CB -0.188 68.666 68.868 -0.024 0.000 0.869 241 T HN 0.307 nan 8.240 nan 0.000 0.466 242 E N 0.915 121.082 120.200 -0.055 0.000 2.012 242 E HA -0.108 4.242 4.350 0.000 0.000 0.197 242 E C 1.850 178.416 176.600 -0.057 0.000 1.007 242 E CA 1.049 57.423 56.400 -0.042 0.000 0.816 242 E CB -0.716 28.973 29.700 -0.019 0.000 0.762 242 E HN 0.558 nan 8.360 nan 0.000 0.451 243 F N 1.989 121.791 119.950 -0.248 0.000 2.184 243 F HA -0.243 4.284 4.527 0.000 0.000 0.301 243 F C 2.026 177.738 175.800 -0.146 0.000 1.076 243 F CA 1.819 59.674 58.000 -0.242 0.000 1.295 243 F CB 0.056 38.753 39.000 -0.505 0.000 1.026 243 F HN 0.054 nan 8.300 nan 0.000 0.494 244 E N -0.131 119.947 120.200 -0.203 0.000 2.060 244 E HA -0.148 4.202 4.350 0.000 0.000 0.189 244 E C 0.699 177.167 176.600 -0.219 0.000 0.974 244 E CA 0.869 57.132 56.400 -0.229 0.000 0.808 244 E CB -0.281 29.410 29.700 -0.015 0.000 0.768 244 E HN 0.599 nan 8.360 nan 0.000 0.453 245 N N 0.028 118.641 118.700 -0.146 0.000 3.091 245 N HA 0.044 4.784 4.740 0.000 0.000 0.301 245 N C 0.483 175.906 175.510 -0.144 0.000 1.325 245 N CA 0.290 53.268 53.050 -0.120 0.000 1.143 245 N CB 0.651 39.095 38.487 -0.072 0.000 1.450 245 N HN 0.037 nan 8.380 nan 0.000 0.542 246 M N -0.560 118.905 119.600 -0.226 0.000 1.730 246 M HA 0.260 4.740 4.480 0.000 0.000 0.296 246 M C -0.975 175.139 176.300 -0.309 0.000 0.923 246 M CA 0.335 55.495 55.300 -0.234 0.000 1.068 246 M CB 0.943 33.406 32.600 -0.228 0.000 2.061 246 M HN 0.196 nan 8.290 nan 0.000 0.742 247 I N 1.585 121.856 120.570 -0.498 0.000 2.714 247 I HA 0.195 4.365 4.170 0.000 0.000 0.274 247 I C -0.569 175.321 176.117 -0.377 0.000 1.261 247 I CA -0.235 60.791 61.300 -0.458 0.000 1.008 247 I CB 1.498 39.123 38.000 -0.624 0.000 1.289 247 I HN -0.033 nan 8.210 nan 0.000 0.529 248 K N 5.573 125.862 120.400 -0.185 0.000 2.336 248 K HA 0.219 4.539 4.320 0.000 0.000 0.290 248 K C 0.977 177.564 176.600 -0.021 0.000 1.067 248 K CA 0.111 56.343 56.287 -0.091 0.000 0.962 248 K CB 0.488 32.964 32.500 -0.040 0.000 1.008 248 K HN 0.620 nan 8.250 nan 0.000 0.467 249 L N 1.375 122.605 121.223 0.011 0.000 3.016 249 L HA 0.396 4.736 4.340 0.000 0.000 0.267 249 L C 0.863 177.769 176.870 0.059 0.000 1.182 249 L CA -0.395 54.482 54.840 0.062 0.000 0.997 249 L CB 0.279 42.412 42.059 0.123 0.000 1.354 249 L HN 0.366 nan 8.230 nan 0.000 0.569 250 R N 0.724 121.253 120.500 0.048 0.000 2.546 250 R HA 0.480 4.820 4.340 0.000 0.000 0.110 250 R C 0.928 177.242 176.300 0.022 0.000 1.422 250 R CA 1.885 58.007 56.100 0.037 0.000 1.204 250 R CB -0.456 29.874 30.300 0.050 0.000 1.036 250 R HN 0.330 nan 8.270 nan 0.000 0.417 251 T N 0.544 115.112 114.554 0.023 0.000 13.594 251 T HA -0.304 4.046 4.350 0.000 0.000 0.419 251 T C 0.374 175.084 174.700 0.016 0.000 1.441 251 T CA 2.073 64.184 62.100 0.018 0.000 2.350 251 T CB -1.383 67.493 68.868 0.014 0.000 2.790 251 T HN 0.339 nan 8.240 nan 0.000 0.516 252 K N 2.526 122.934 120.400 0.013 0.000 2.156 252 K HA 0.497 4.817 4.320 0.000 0.000 0.242 252 K C 0.445 177.053 176.600 0.014 0.000 1.033 252 K CA 0.087 56.384 56.287 0.016 0.000 0.878 252 K CB 0.206 32.719 32.500 0.020 0.000 1.057 252 K HN 0.394 nan 8.250 nan 0.000 0.505 253 R N 0.968 121.481 120.500 0.021 0.000 2.439 253 R HA 0.319 4.659 4.340 0.000 0.000 0.310 253 R C -0.855 175.471 176.300 0.044 0.000 0.955 253 R CA -0.588 55.523 56.100 0.018 0.000 0.853 253 R CB 0.788 31.098 30.300 0.017 0.000 1.171 253 R HN 0.335 nan 8.270 nan 0.000 0.449 254 L N 3.282 124.529 121.223 0.040 0.000 2.313 254 L HA 0.277 4.617 4.340 0.000 0.000 0.282 254 L C 0.358 177.314 176.870 0.143 0.000 1.092 254 L CA -0.282 54.622 54.840 0.107 0.000 0.831 254 L CB 0.415 42.493 42.059 0.033 0.000 1.159 254 L HN 0.363 nan 8.230 nan 0.000 0.442 255 K N 3.281 123.801 120.400 0.199 0.000 2.383 255 K HA 0.356 4.676 4.320 0.000 0.000 0.286 255 K C -0.722 176.026 176.600 0.247 0.000 1.051 255 K CA -0.321 56.067 56.287 0.169 0.000 0.974 255 K CB 0.729 33.297 32.500 0.112 0.000 0.968 255 K HN 0.276 nan 8.250 nan 0.000 0.475 256 L N 3.641 124.982 121.223 0.197 0.000 2.333 256 L HA 0.519 4.859 4.340 0.000 0.000 0.269 256 L C -1.491 175.487 176.870 0.180 0.000 1.010 256 L CA -0.860 54.130 54.840 0.249 0.000 0.818 256 L CB 1.740 43.925 42.059 0.209 0.000 1.306 256 L HN 0.393 nan 8.230 nan 0.000 0.430 257 L N 4.300 125.637 121.223 0.192 0.000 2.518 257 L HA 0.581 4.921 4.340 0.000 0.000 0.262 257 L C -1.369 175.554 176.870 0.089 0.000 0.982 257 L CA -0.239 54.670 54.840 0.115 0.000 0.873 257 L CB 1.079 43.190 42.059 0.087 0.000 1.198 257 L HN 0.397 nan 8.230 nan 0.000 0.427 258 I N 5.249 125.864 120.570 0.075 0.000 2.336 258 I HA 0.678 4.848 4.170 0.000 0.000 0.292 258 I C 1.416 177.561 176.117 0.046 0.000 0.991 258 I CA 0.064 61.399 61.300 0.058 0.000 1.227 258 I CB 1.244 39.300 38.000 0.092 0.000 1.366 258 I HN 0.799 nan 8.210 nan 0.000 0.466 259 G N 5.573 114.393 108.800 0.033 0.000 2.698 259 G HA2 -0.353 3.607 3.960 0.000 0.000 0.337 259 G HA3 -0.353 3.607 3.960 0.000 0.000 0.337 259 G C 0.582 175.491 174.900 0.015 0.000 1.196 259 G CA 0.777 45.885 45.100 0.012 0.000 0.965 259 G HN 0.722 nan 8.290 nan 0.000 0.550 260 E N -0.535 119.674 120.200 0.015 0.000 2.812 260 E HA 0.436 4.786 4.350 0.000 0.000 0.211 260 E C -0.538 176.076 176.600 0.023 0.000 0.986 260 E CA -0.225 56.184 56.400 0.015 0.000 1.119 260 E CB 1.427 31.131 29.700 0.006 0.000 1.046 260 E HN 0.251 nan 8.360 nan 0.000 0.474 261 V N 1.984 121.919 119.914 0.034 0.000 2.347 261 V HA 0.156 4.276 4.120 0.000 0.000 0.280 261 V C -0.105 176.020 176.094 0.051 0.000 1.021 261 V CA -0.805 61.520 62.300 0.041 0.000 0.847 261 V CB 1.364 33.217 31.823 0.050 0.000 0.990 261 V HN 0.115 nan 8.190 nan 0.000 0.444 262 D N 4.086 124.513 120.400 0.044 0.000 2.312 262 D HA 0.614 5.254 4.640 0.000 0.000 0.252 262 D C 0.083 176.414 176.300 0.052 0.000 1.150 262 D CA 0.442 54.472 54.000 0.049 0.000 0.870 262 D CB 1.968 42.790 40.800 0.037 0.000 1.153 262 D HN 0.729 nan 8.370 nan 0.000 0.457 263 A N 2.802 125.661 122.820 0.066 0.000 2.485 263 A HA 0.639 4.959 4.320 0.000 0.000 0.292 263 A C -0.631 176.990 177.584 0.061 0.000 1.147 263 A CA -0.641 51.432 52.037 0.059 0.000 0.750 263 A CB 1.678 20.718 19.000 0.066 0.000 1.331 263 A HN 0.485 nan 8.150 nan 0.000 0.419 264 E N 0.844 121.071 120.200 0.044 0.000 2.923 264 E HA 0.356 4.706 4.350 0.000 0.000 0.266 264 E C -1.417 175.195 176.600 0.019 0.000 1.157 264 E CA -0.278 56.146 56.400 0.040 0.000 0.795 264 E CB 1.582 31.302 29.700 0.034 0.000 1.454 264 E HN 0.408 nan 8.360 nan 0.000 0.386 265 V N 1.766 121.687 119.914 0.012 0.000 2.498 265 V HA 0.236 4.356 4.120 0.000 0.000 0.279 265 V C 0.639 176.710 176.094 -0.038 0.000 1.048 265 V CA -0.435 61.848 62.300 -0.028 0.000 0.967 265 V CB 1.047 32.842 31.823 -0.048 0.000 0.988 265 V HN 0.495 nan 8.190 nan 0.000 0.473 266 S N 2.432 118.100 115.700 -0.052 0.000 2.745 266 S HA 0.563 5.033 4.470 0.000 0.000 0.292 266 S C 0.241 174.783 174.600 -0.097 0.000 1.133 266 S CA -0.655 57.514 58.200 -0.052 0.000 0.998 266 S CB 1.145 64.329 63.200 -0.026 0.000 1.087 266 S HN 0.893 nan 8.310 nan 0.000 0.551 267 T N -1.409 113.101 114.554 -0.072 0.000 2.916 267 T HA 0.500 4.850 4.350 0.000 0.000 0.303 267 T C 1.342 175.968 174.700 -0.123 0.000 1.025 267 T CA -0.000 62.044 62.100 -0.093 0.000 1.142 267 T CB 0.150 69.015 68.868 -0.004 0.000 0.947 267 T HN 1.810 nan 8.240 nan 0.000 0.544 268 G N 2.243 110.883 108.800 -0.268 0.000 2.234 268 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 268 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 268 G C -0.107 174.551 174.900 -0.403 0.000 0.997 268 G CA -0.002 44.951 45.100 -0.245 0.000 0.623 268 G HN 0.776 nan 8.290 nan 0.000 0.514 269 D N 0.949 121.106 120.400 -0.405 0.000 2.432 269 D HA 0.653 5.293 4.640 0.000 0.000 0.258 269 D C 0.652 176.701 176.300 -0.419 0.000 1.146 269 D CA 0.428 54.245 54.000 -0.307 0.000 1.015 269 D CB 1.181 41.879 40.800 -0.169 0.000 1.107 269 D HN 0.687 nan 8.370 nan 0.000 0.529 270 K N -0.803 119.471 120.400 -0.211 0.000 2.548 270 K HA 0.651 4.971 4.320 0.000 0.000 0.282 270 K C -1.406 175.160 176.600 -0.056 0.000 1.006 270 K CA -0.823 55.391 56.287 -0.121 0.000 0.892 270 K CB 1.210 33.675 32.500 -0.059 0.000 1.499 270 K HN 0.239 nan 8.250 nan 0.000 0.433 271 I N 1.287 121.849 120.570 -0.014 0.000 2.436 271 I HA 0.223 4.393 4.170 0.000 0.000 0.289 271 I C -0.895 175.201 176.117 -0.035 0.000 1.010 271 I CA -0.492 60.811 61.300 0.004 0.000 1.098 271 I CB 2.121 40.153 38.000 0.054 0.000 1.266 271 I HN 0.549 nan 8.210 nan 0.000 0.434 272 E N 5.467 125.655 120.200 -0.020 0.000 2.156 272 E HA 0.256 4.606 4.350 0.000 0.000 0.279 272 E C -0.031 176.608 176.600 0.064 0.000 0.965 272 E CA -0.565 55.796 56.400 -0.065 0.000 0.789 272 E CB 1.347 31.002 29.700 -0.075 0.000 1.098 272 E HN 0.426 nan 8.360 nan 0.000 0.397 273 F N 2.602 122.584 119.950 0.054 0.000 2.171 273 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 273 F C -0.687 175.128 175.800 0.026 0.000 1.090 273 F CA 0.164 58.193 58.000 0.048 0.000 1.293 273 F CB -1.694 37.346 39.000 0.067 0.000 1.013 273 F HN 0.466 nan 8.300 nan 0.000 0.486 274 P HA -0.084 nan 4.420 nan 0.000 0.228 274 P C 0.917 178.256 177.300 0.065 0.000 1.151 274 P CA 1.147 64.301 63.100 0.090 0.000 0.770 274 P CB -0.087 31.627 31.700 0.023 0.000 0.786 275 V N -4.992 114.967 119.914 0.075 0.000 2.940 275 V HA 0.272 4.392 4.120 0.000 0.000 0.366 275 V C 1.061 177.200 176.094 0.076 0.000 1.353 275 V CA -0.081 62.254 62.300 0.059 0.000 1.232 275 V CB -0.388 31.459 31.823 0.041 0.000 1.278 275 V HN -0.069 nan 8.190 nan 0.000 0.546 276 L N 0.600 121.885 121.223 0.103 0.000 2.356 276 L HA 0.802 5.142 4.340 0.000 0.000 0.193 276 L C 1.757 178.663 176.870 0.060 0.000 1.087 276 L CA 1.949 56.852 54.840 0.105 0.000 0.817 276 L CB 0.281 42.445 42.059 0.176 0.000 1.035 276 L HN 0.402 nan 8.230 nan 0.000 0.482 277 A N -0.240 122.606 122.820 0.044 0.000 3.324 277 A HA 0.200 4.520 4.320 0.000 0.000 0.196 277 A C 1.227 178.818 177.584 0.012 0.000 1.506 277 A CA 0.453 52.501 52.037 0.017 0.000 1.687 277 A CB -0.835 18.163 19.000 -0.004 0.000 1.570 277 A HN 0.437 nan 8.150 nan 0.000 0.533 278 N N -0.031 118.669 118.700 -0.000 0.000 2.314 278 N HA 0.108 4.848 4.740 0.000 0.000 0.191 278 N C 1.004 176.519 175.510 0.009 0.000 1.007 278 N CA 1.643 54.692 53.050 -0.002 0.000 0.883 278 N CB -0.562 37.917 38.487 -0.014 0.000 0.969 278 N HN 1.673 nan 8.380 nan 0.000 0.441 279 G N -0.292 108.522 108.800 0.023 0.000 2.314 279 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 279 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 279 G C 0.551 175.473 174.900 0.036 0.000 1.059 279 G CA 0.691 45.817 45.100 0.043 0.000 0.982 279 G HN 0.517 nan 8.290 nan 0.000 0.505 280 K N -1.005 119.410 120.400 0.026 0.000 2.287 280 K HA 0.112 4.432 4.320 0.000 0.000 0.199 280 K C 1.634 178.254 176.600 0.035 0.000 1.061 280 K CA -0.232 56.064 56.287 0.015 0.000 0.976 280 K CB 0.415 32.912 32.500 -0.005 0.000 0.898 280 K HN 0.401 nan 8.250 nan 0.000 0.492 281 R N 1.824 122.358 120.500 0.057 0.000 2.698 281 R HA 0.065 4.405 4.340 0.000 0.000 0.266 281 R C 0.031 176.452 176.300 0.200 0.000 1.026 281 R CA 0.311 56.486 56.100 0.125 0.000 1.102 281 R CB 0.380 30.720 30.300 0.066 0.000 0.978 281 R HN -0.033 nan 8.270 nan 0.000 0.436 282 R N 0.895 121.526 120.500 0.219 0.000 2.460 282 R HA 0.596 4.936 4.340 0.000 0.000 0.303 282 R C 0.091 176.565 176.300 0.290 0.000 0.968 282 R CA -0.472 55.739 56.100 0.185 0.000 0.889 282 R CB 1.831 32.160 30.300 0.048 0.000 1.123 282 R HN 0.944 nan 8.270 nan 0.000 0.455 283 G N 1.687 110.559 108.800 0.120 0.000 2.339 283 G HA2 0.211 4.171 3.960 0.000 0.000 0.381 283 G HA3 0.211 4.171 3.960 0.000 0.000 0.381 283 G C -1.489 172.916 174.900 -0.826 0.000 1.400 283 G CA -0.986 43.996 45.100 -0.196 0.000 1.002 283 G HN 0.439 nan 8.290 nan 0.000 0.633 284 F N -1.579 117.812 119.950 -0.932 0.000 2.664 284 F HA 0.902 5.429 4.527 0.000 0.000 0.317 284 F C -0.657 174.712 175.800 -0.718 0.000 1.108 284 F CA -1.791 55.658 58.000 -0.918 0.000 0.957 284 F CB 1.460 40.206 39.000 -0.425 0.000 1.365 284 F HN 0.484 nan 8.300 nan 0.000 0.475 285 I N 1.984 122.422 120.570 -0.219 0.000 2.406 285 I HA 0.339 4.509 4.170 0.000 0.000 0.290 285 I C -1.531 174.687 176.117 0.169 0.000 0.999 285 I CA -0.835 60.426 61.300 -0.065 0.000 1.124 285 I CB 1.817 39.818 38.000 0.002 0.000 1.289 285 I HN 0.687 nan 8.210 nan 0.000 0.441 286 Y N 6.556 126.893 120.300 0.062 0.000 2.409 286 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 286 Y C -0.096 175.781 175.900 -0.037 0.000 1.033 286 Y CA -0.607 57.520 58.100 0.045 0.000 1.094 286 Y CB 1.580 40.084 38.460 0.073 0.000 1.210 286 Y HN 0.531 nan 8.280 nan 0.000 0.456 287 N N 5.844 124.333 118.700 -0.351 0.000 2.817 287 N HA 0.268 5.008 4.740 0.000 0.000 0.234 287 N C -1.302 174.110 175.510 -0.164 0.000 1.066 287 N CA -0.316 52.600 53.050 -0.224 0.000 0.926 287 N CB 0.545 38.901 38.487 -0.218 0.000 1.176 287 N HN 0.423 nan 8.380 nan 0.000 0.506 288 V N 1.808 121.797 119.914 0.125 0.000 2.999 288 V HA 0.125 4.245 4.120 0.000 0.000 0.307 288 V C 1.931 178.081 176.094 0.094 0.000 1.084 288 V CA -0.355 62.089 62.300 0.240 0.000 1.155 288 V CB 0.427 32.398 31.823 0.246 0.000 0.975 288 V HN 0.651 nan 8.190 nan 0.000 0.490 294 D N 1.211 121.605 120.400 -0.010 0.000 2.326 294 D HA 0.543 5.183 4.640 0.000 0.000 0.251 294 D C -0.301 176.024 176.300 0.041 0.000 1.023 294 D CA -1.061 52.933 54.000 -0.010 0.000 0.966 294 D CB 1.277 42.057 40.800 -0.033 0.000 1.156 294 D HN 0.947 nan 8.370 nan 0.000 0.494 295 I N -1.391 119.199 120.570 0.033 0.000 2.312 295 I HA 0.584 4.754 4.170 0.000 0.000 0.290 295 I C 0.941 177.113 176.117 0.092 0.000 1.008 295 I CA -0.651 60.698 61.300 0.082 0.000 1.226 295 I CB 1.492 39.538 38.000 0.076 0.000 1.371 295 I HN 0.444 nan 8.210 nan 0.000 0.468 296 A N 7.053 129.969 122.820 0.160 0.000 1.841 296 A HA -0.024 4.296 4.320 0.000 0.000 0.216 296 A C 0.766 178.518 177.584 0.280 0.000 1.199 296 A CA 1.316 53.484 52.037 0.219 0.000 0.621 296 A CB -0.340 18.848 19.000 0.314 0.000 0.835 296 A HN 0.860 nan 8.150 nan 0.000 0.445 297 W N -1.124 120.270 121.300 0.156 0.000 3.062 297 W HA 0.511 5.171 4.660 -0.000 0.000 0.336 297 W C -2.025 174.576 176.519 0.135 0.000 1.224 297 W CA -1.194 56.245 57.345 0.157 0.000 1.159 297 W CB 1.501 31.086 29.460 0.207 0.000 1.454 297 W HN 0.422 nan 8.180 nan 0.000 0.569 298 L N 1.611 123.245 121.223 0.686 0.000 2.303 298 L HA 0.725 5.065 4.340 0.000 0.000 0.256 298 L C -1.043 176.156 176.870 0.548 0.000 1.034 298 L CA -0.843 54.281 54.840 0.473 0.000 0.832 298 L CB 1.917 44.149 42.059 0.289 0.000 1.403 298 L HN 0.394 nan 8.230 nan 0.000 0.419 299 N N 1.243 120.206 118.700 0.439 0.000 2.648 299 N HA 0.337 5.077 4.740 0.000 0.000 0.272 299 N C -1.534 174.290 175.510 0.525 0.000 1.118 299 N CA -0.406 52.923 53.050 0.467 0.000 0.973 299 N CB 1.857 40.586 38.487 0.402 0.000 1.565 299 N HN 0.828 nan 8.380 nan 0.000 0.542 300 I N 2.237 123.035 120.570 0.380 0.000 2.494 300 I HA 0.032 4.202 4.170 0.000 0.000 0.289 300 I C 0.786 177.018 176.117 0.191 0.000 1.106 300 I CA -0.208 61.254 61.300 0.269 0.000 1.369 300 I CB -0.224 37.918 38.000 0.238 0.000 1.410 300 I HN 0.497 nan 8.210 nan 0.000 0.523 301 E N 5.138 125.274 120.200 -0.107 0.000 1.932 301 E HA 0.207 4.557 4.350 0.000 0.000 0.275 301 E C -0.574 175.912 176.600 -0.189 0.000 1.159 301 E CA -0.678 55.468 56.400 -0.422 0.000 0.905 301 E CB 0.430 29.041 29.700 -1.816 0.000 1.059 301 E HN 0.352 nan 8.360 nan 0.000 0.400 302 E N 2.812 123.006 120.200 -0.009 0.000 2.652 302 E HA 0.059 4.409 4.350 0.000 0.000 0.255 302 E C -0.860 175.743 176.600 0.006 0.000 0.952 302 E CA 0.613 57.034 56.400 0.034 0.000 0.947 302 E CB 0.191 29.932 29.700 0.067 0.000 0.912 302 E HN 0.608 nan 8.360 nan 0.000 0.489 303 N N 0.896 119.612 118.700 0.026 0.000 2.666 303 N HA 0.269 5.009 4.740 0.000 0.000 0.260 303 N C -2.079 173.459 175.510 0.047 0.000 1.077 303 N CA -0.440 52.625 53.050 0.024 0.000 1.026 303 N CB 1.287 39.767 38.487 -0.012 0.000 1.653 303 N HN 0.244 nan 8.380 nan 0.000 0.533 304 T N 0.760 115.339 114.554 0.041 0.000 3.078 304 T HA 0.467 4.817 4.350 0.000 0.000 0.328 304 T C -1.514 173.195 174.700 0.015 0.000 0.987 304 T CA -0.616 61.508 62.100 0.040 0.000 1.049 304 T CB 0.926 69.826 68.868 0.054 0.000 1.011 304 T HN 0.343 nan 8.240 nan 0.000 0.463 305 D N 3.190 123.596 120.400 0.010 0.000 2.684 305 D HA 0.129 4.769 4.640 0.000 0.000 0.233 305 D C 0.389 176.684 176.300 -0.008 0.000 1.374 305 D CA -0.513 53.478 54.000 -0.016 0.000 0.906 305 D CB 0.141 40.908 40.800 -0.055 0.000 1.526 305 D HN 0.796 nan 8.370 nan 0.000 0.518 306 I N 0.841 121.412 120.570 0.002 0.000 6.992 306 I HA -0.225 3.945 4.170 0.000 0.000 0.126 306 I C 0.382 176.522 176.117 0.038 0.000 1.809 306 I CA 0.838 62.146 61.300 0.015 0.000 2.121 306 I CB -1.318 36.685 38.000 0.006 0.000 3.531 306 I HN 0.471 nan 8.210 nan 0.000 0.194 307 G N 1.858 110.685 108.800 0.045 0.000 3.598 307 G HA2 0.483 4.443 3.960 0.000 0.000 0.320 307 G HA3 0.483 4.443 3.960 0.000 0.000 0.320 307 G C 0.389 175.319 174.900 0.050 0.000 1.560 307 G CA -0.602 44.534 45.100 0.061 0.000 0.904 307 G HN 0.273 nan 8.290 nan 0.000 0.489 308 K N 0.672 121.096 120.400 0.040 0.000 1.980 308 K HA -0.142 4.178 4.320 0.000 0.000 0.223 308 K C 0.914 177.547 176.600 0.055 0.000 1.052 308 K CA 2.331 58.643 56.287 0.041 0.000 0.974 308 K CB 0.093 32.611 32.500 0.031 0.000 0.734 308 K HN 0.412 nan 8.250 nan 0.000 0.447 309 D N -1.131 119.299 120.400 0.050 0.000 2.538 309 D HA 0.231 4.871 4.640 0.000 0.000 0.231 309 D C -0.755 175.576 176.300 0.052 0.000 1.229 309 D CA -0.034 54.005 54.000 0.066 0.000 0.828 309 D CB 0.521 41.359 40.800 0.063 0.000 1.035 309 D HN 0.048 nan 8.370 nan 0.000 0.495 310 I N 1.433 122.023 120.570 0.033 0.000 2.377 310 I HA 0.271 4.441 4.170 0.000 0.000 0.293 310 I C -0.173 175.941 176.117 -0.004 0.000 0.987 310 I CA -0.488 60.805 61.300 -0.012 0.000 1.185 310 I CB 1.175 39.151 38.000 -0.040 0.000 1.341 310 I HN -0.184 nan 8.210 nan 0.000 0.455 311 Q N 5.098 124.865 119.800 -0.054 0.000 2.423 311 Q HA 0.483 4.823 4.340 0.000 0.000 0.278 311 Q C -1.677 174.257 176.000 -0.110 0.000 1.097 311 Q CA -0.865 54.938 55.803 0.000 0.000 0.809 311 Q CB 3.183 31.956 28.738 0.058 0.000 1.391 311 Q HN 0.418 nan 8.270 nan 0.000 0.428 312 Y N 0.568 120.839 120.300 -0.049 0.000 2.446 312 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 312 Y C -0.202 175.700 175.900 0.003 0.000 1.055 312 Y CA -0.856 57.230 58.100 -0.024 0.000 1.101 312 Y CB 1.783 40.171 38.460 -0.119 0.000 1.221 312 Y HN 0.494 nan 8.280 nan 0.000 0.460 313 L N 2.060 123.485 121.223 0.337 0.000 2.431 313 L HA 0.991 5.331 4.340 0.000 0.000 0.266 313 L C -1.253 175.951 176.870 0.558 0.000 0.978 313 L CA -0.575 54.500 54.840 0.391 0.000 0.822 313 L CB 1.684 43.909 42.059 0.277 0.000 1.310 313 L HN 0.676 nan 8.230 nan 0.000 0.409 314 A N 4.020 127.237 122.820 0.661 0.000 2.295 314 A HA 0.836 5.156 4.320 0.000 0.000 0.318 314 A C -1.050 176.777 177.584 0.406 0.000 1.134 314 A CA -0.545 51.817 52.037 0.542 0.000 0.827 314 A CB 1.589 20.847 19.000 0.431 0.000 1.136 314 A HN 0.621 nan 8.150 nan 0.000 0.493 315 V N 1.222 121.346 119.914 0.350 0.000 2.525 315 V HA 0.582 4.702 4.120 0.000 0.000 0.299 315 V C 0.324 176.554 176.094 0.227 0.000 1.034 315 V CA -0.428 62.048 62.300 0.293 0.000 0.863 315 V CB 1.320 33.340 31.823 0.329 0.000 0.999 315 V HN 1.227 nan 8.190 nan 0.000 0.423 316 A N 4.918 127.861 122.820 0.206 0.000 2.328 316 A HA 0.826 5.146 4.320 0.000 0.000 0.284 316 A C -0.244 177.451 177.584 0.185 0.000 1.160 316 A CA -0.352 51.788 52.037 0.172 0.000 0.818 316 A CB 0.875 19.969 19.000 0.157 0.000 1.087 316 A HN 1.556 nan 8.150 nan 0.000 0.504 317 V N 0.339 120.357 119.914 0.174 0.000 2.686 317 V HA 0.819 4.939 4.120 0.000 0.000 0.306 317 V C -0.200 175.981 176.094 0.145 0.000 1.065 317 V CA -0.459 61.936 62.300 0.159 0.000 0.894 317 V CB 1.390 33.315 31.823 0.171 0.000 1.004 317 V HN 0.718 nan 8.190 nan 0.000 0.424 318 S N 2.610 118.391 115.700 0.135 0.000 2.578 318 S HA 0.523 4.993 4.470 0.000 0.000 0.301 318 S C -0.444 174.221 174.600 0.107 0.000 1.091 318 S CA -0.509 57.767 58.200 0.127 0.000 1.032 318 S CB 1.829 65.117 63.200 0.147 0.000 1.064 318 S HN 0.939 nan 8.310 nan 0.000 0.508 319 Q N 0.917 120.777 119.800 0.100 0.000 2.407 319 Q HA 0.316 4.656 4.340 0.000 0.000 0.214 319 Q C -0.636 175.477 176.000 0.188 0.000 1.043 319 Q CA -0.020 55.844 55.803 0.102 0.000 0.983 319 Q CB 0.366 29.135 28.738 0.052 0.000 1.211 319 Q HN 0.792 nan 8.270 nan 0.000 0.564 339 S N -0.088 115.574 115.700 -0.064 0.000 2.787 339 S HA 0.504 4.974 4.470 0.000 0.000 0.280 339 S C -0.442 173.987 174.600 -0.285 0.000 0.889 339 S CA -0.595 57.581 58.200 -0.040 0.000 0.926 339 S CB -0.098 63.162 63.200 0.101 0.000 1.167 339 S HN 1.999 nan 8.310 nan 0.000 0.471 340 C N 1.234 120.411 119.300 -0.205 0.000 3.258 340 C HA 0.917 5.377 4.460 0.000 0.000 0.376 340 C C -1.519 173.461 174.990 -0.016 0.000 1.869 340 C CA -0.944 57.870 59.018 -0.340 0.000 1.189 340 C CB 0.058 27.776 27.740 -0.036 0.000 2.230 340 C HN 1.111 nan 8.230 nan 0.000 0.432 341 I N 1.689 122.289 120.570 0.050 0.000 2.478 341 I HA 0.393 4.563 4.170 0.000 0.000 0.287 341 I C -0.660 175.516 176.117 0.098 0.000 1.042 341 I CA -0.056 61.310 61.300 0.110 0.000 1.067 341 I CB 1.856 39.919 38.000 0.105 0.000 1.233 341 I HN 0.740 nan 8.210 nan 0.000 0.431 342 Q N 5.598 125.469 119.800 0.118 0.000 2.266 342 Q HA 0.694 5.034 4.340 0.000 0.000 0.261 342 Q C -1.168 174.863 176.000 0.051 0.000 0.985 342 Q CA -0.733 55.088 55.803 0.030 0.000 0.873 342 Q CB 3.234 31.997 28.738 0.041 0.000 1.306 342 Q HN 0.483 nan 8.270 nan 0.000 0.447 343 I N 1.897 122.391 120.570 -0.128 0.000 2.478 343 I HA 0.329 4.499 4.170 0.000 0.000 0.287 343 I C -1.370 174.657 176.117 -0.150 0.000 1.042 343 I CA -0.298 61.038 61.300 0.060 0.000 1.067 343 I CB 1.099 39.217 38.000 0.196 0.000 1.233 343 I HN 0.461 nan 8.210 nan 0.000 0.431 344 F N 5.788 125.836 119.950 0.165 0.000 2.444 344 F HA 0.467 4.994 4.527 -0.000 0.000 0.342 344 F C 0.316 176.107 175.800 -0.015 0.000 1.121 344 F CA -0.692 57.331 58.000 0.038 0.000 0.997 344 F CB 1.511 40.497 39.000 -0.023 0.000 1.130 344 F HN 0.250 nan 8.300 nan 0.000 0.454 345 K N 5.417 125.799 120.400 -0.031 0.000 2.172 345 K HA 0.745 5.065 4.320 0.000 0.000 0.276 345 K C -0.816 175.691 176.600 -0.155 0.000 1.013 345 K CA -0.551 55.491 56.287 -0.409 0.000 0.913 345 K CB 0.949 33.173 32.500 -0.460 0.000 1.055 345 K HN 0.827 nan 8.250 nan 0.000 0.461 346 M N 1.684 121.188 119.600 -0.160 0.000 2.520 346 M HA 0.370 4.850 4.480 0.000 0.000 0.280 346 M C -1.402 174.902 176.300 0.006 0.000 1.232 346 M CA -0.927 54.365 55.300 -0.012 0.000 0.892 346 M CB 1.659 34.311 32.600 0.087 0.000 1.728 346 M HN 0.313 nan 8.290 nan 0.000 0.475 347 N N 0.983 119.722 118.700 0.065 0.000 2.514 347 N HA 0.244 4.984 4.740 0.000 0.000 0.277 347 N C -0.021 175.557 175.510 0.112 0.000 1.126 347 N CA 0.183 53.280 53.050 0.080 0.000 0.978 347 N CB 1.863 40.414 38.487 0.107 0.000 1.106 347 N HN 0.867 nan 8.380 nan 0.000 0.461 348 T N 1.019 115.640 114.554 0.112 0.000 2.812 348 T HA -0.109 4.241 4.350 0.000 0.000 0.264 348 T C 1.704 176.493 174.700 0.149 0.000 1.042 348 T CA 1.946 64.140 62.100 0.156 0.000 1.140 348 T CB -0.019 68.951 68.868 0.170 0.000 0.870 348 T HN 0.745 nan 8.240 nan 0.000 0.445 349 S N 0.337 116.092 115.700 0.092 0.000 2.503 349 S HA 0.002 4.472 4.470 0.000 0.000 0.217 349 S C 1.923 176.518 174.600 -0.009 0.000 0.999 349 S CA 0.979 59.190 58.200 0.019 0.000 0.914 349 S CB -0.166 63.028 63.200 -0.009 0.000 0.782 349 S HN 0.603 nan 8.310 nan 0.000 0.520 350 T N -1.152 113.438 114.554 0.059 0.000 2.975 350 T HA 0.411 4.761 4.350 0.000 0.000 0.257 350 T C 0.724 175.434 174.700 0.016 0.000 1.003 350 T CA -0.030 62.100 62.100 0.050 0.000 0.932 350 T CB -0.605 68.378 68.868 0.193 0.000 1.087 350 T HN 0.307 nan 8.240 nan 0.000 0.512 351 L N 1.177 122.455 121.223 0.091 0.000 3.843 351 L HA -0.204 4.136 4.340 0.000 0.000 0.411 351 L C 0.015 176.949 176.870 0.107 0.000 1.205 351 L CA -0.012 54.910 54.840 0.136 0.000 0.945 351 L CB -2.336 39.798 42.059 0.125 0.000 1.929 351 L HN 0.539 nan 8.230 nan 0.000 0.934 352 H N -0.984 118.120 119.070 0.057 0.000 2.801 352 H HA 0.462 5.018 4.556 0.000 0.000 0.377 352 H C 0.559 175.854 175.328 -0.054 0.000 1.304 352 H CA 1.069 57.103 56.048 -0.024 0.000 1.451 352 H CB 0.848 30.590 29.762 -0.032 0.000 1.474 352 H HN 0.436 nan 8.280 nan 0.000 0.620 353 C N 0.153 119.439 119.300 -0.024 0.000 3.249 353 C HA 0.558 5.018 4.460 0.000 0.000 0.358 353 C C -1.363 173.589 174.990 -0.063 0.000 1.187 353 C CA -0.828 58.160 59.018 -0.049 0.000 1.170 353 C CB -0.151 27.566 27.740 -0.038 0.000 1.478 353 C HN 0.791 nan 8.230 nan 0.000 0.508 354 V N 0.215 120.129 119.914 0.001 0.000 2.815 354 V HA 0.663 4.783 4.120 0.000 0.000 0.314 354 V C -0.148 175.932 176.094 -0.023 0.000 1.064 354 V CA -0.741 61.552 62.300 -0.013 0.000 0.952 354 V CB 1.629 33.421 31.823 -0.051 0.000 1.020 354 V HN 1.158 nan 8.190 nan 0.000 0.439 355 K N 1.469 121.749 120.400 -0.200 0.000 2.312 355 K HA 0.502 4.822 4.320 0.000 0.000 0.287 355 K C 0.071 176.484 176.600 -0.311 0.000 1.062 355 K CA -0.269 55.633 56.287 -0.640 0.000 0.934 355 K CB 1.432 33.517 32.500 -0.693 0.000 1.027 355 K HN 0.620 nan 8.250 nan 0.000 0.478 356 V N 3.559 123.349 119.914 -0.207 0.000 3.085 356 V HA 0.048 4.168 4.120 0.000 0.000 0.245 356 V C 0.079 176.178 176.094 0.008 0.000 1.114 356 V CA 0.654 62.953 62.300 -0.003 0.000 1.108 356 V CB 0.261 32.135 31.823 0.086 0.000 0.798 356 V HN 0.775 nan 8.190 nan 0.000 0.471 357 Q N -0.848 118.921 119.800 -0.053 0.000 2.340 357 Q HA 0.467 4.807 4.340 0.000 0.000 0.276 357 Q C -1.289 174.620 176.000 -0.152 0.000 1.048 357 Q CA -0.235 55.469 55.803 -0.166 0.000 0.832 357 Q CB 2.688 31.387 28.738 -0.064 0.000 1.373 357 Q HN 0.157 nan 8.270 nan 0.000 0.409 358 T N 2.590 116.996 114.554 -0.247 0.000 2.893 358 T HA 0.493 4.843 4.350 0.000 0.000 0.324 358 T C -0.270 174.434 174.700 0.008 0.000 1.082 358 T CA -0.369 61.674 62.100 -0.096 0.000 0.983 358 T CB 0.057 68.842 68.868 -0.139 0.000 1.005 358 T HN 0.337 nan 8.240 nan 0.000 0.475 359 I N 3.240 123.840 120.570 0.050 0.000 2.315 359 I HA 0.314 4.484 4.170 0.000 0.000 0.291 359 I C -0.005 176.165 176.117 0.087 0.000 1.006 359 I CA -0.957 60.390 61.300 0.079 0.000 1.265 359 I CB 1.286 39.343 38.000 0.096 0.000 1.387 359 I HN 0.230 nan 8.210 nan 0.000 0.475 360 V N 6.895 126.862 119.914 0.087 0.000 2.368 360 V HA 0.199 4.319 4.120 0.000 0.000 0.266 360 V C 0.413 176.507 176.094 -0.001 0.000 1.045 360 V CA -0.482 61.828 62.300 0.017 0.000 0.899 360 V CB 0.134 32.004 31.823 0.079 0.000 1.006 360 V HN 0.706 nan 8.190 nan 0.000 0.470 361 H N 2.648 121.754 119.070 0.060 0.000 2.649 361 H HA 0.616 5.172 4.556 0.000 0.000 0.337 361 H C 0.069 175.340 175.328 -0.096 0.000 1.282 361 H CA -0.570 55.459 56.048 -0.033 0.000 1.333 361 H CB 1.967 31.824 29.762 0.158 0.000 1.787 361 H HN 0.504 nan 8.280 nan 0.000 0.632 362 S N -0.123 115.561 115.700 -0.026 0.000 2.668 362 S HA 0.204 4.674 4.470 0.000 0.000 0.244 362 S C -0.165 174.445 174.600 0.017 0.000 1.140 362 S CA -0.840 57.370 58.200 0.017 0.000 1.134 362 S CB -1.015 62.140 63.200 -0.075 0.000 0.954 362 S HN 0.530 nan 8.310 nan 0.000 0.490 363 F N 2.497 122.636 119.950 0.316 0.000 2.811 363 F HA 0.358 4.885 4.527 0.000 0.000 0.301 363 F C 1.903 177.753 175.800 0.082 0.000 1.151 363 F CA 0.515 58.542 58.000 0.045 0.000 1.412 363 F CB -0.070 38.769 39.000 -0.267 0.000 1.113 363 F HN 0.697 nan 8.300 nan 0.000 0.579 364 G N 0.846 109.859 108.800 0.355 0.000 2.601 364 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 364 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 364 G C -0.365 174.728 174.900 0.322 0.000 1.294 364 G CA -0.674 44.599 45.100 0.288 0.000 0.912 364 G HN 0.281 nan 8.290 nan 0.000 0.574 365 E N -0.619 119.774 120.200 0.323 0.000 2.529 365 E HA 0.302 4.652 4.350 0.000 0.000 0.259 365 E C -0.141 176.719 176.600 0.434 0.000 0.966 365 E CA 0.194 56.831 56.400 0.394 0.000 0.937 365 E CB 1.342 31.292 29.700 0.417 0.000 0.923 365 E HN 0.456 nan 8.360 nan 0.000 0.468 366 V N 4.399 124.512 119.914 0.332 0.000 2.540 366 V HA 0.492 4.612 4.120 0.000 0.000 0.302 366 V C -0.646 175.651 176.094 0.339 0.000 1.035 366 V CA -0.533 61.794 62.300 0.046 0.000 0.873 366 V CB 0.679 32.254 31.823 -0.414 0.000 0.992 366 V HN 0.801 nan 8.190 nan 0.000 0.428 367 W N 2.381 123.776 121.300 0.158 0.000 3.179 367 W HA 0.697 5.357 4.660 -0.000 0.000 0.372 367 W C -0.422 176.110 176.519 0.022 0.000 1.137 367 W CA -0.812 56.693 57.345 0.265 0.000 1.100 367 W CB 0.360 30.093 29.460 0.454 0.000 1.503 367 W HN 0.411 nan 8.180 nan 0.000 0.601 368 D N 0.711 121.054 120.400 -0.096 0.000 2.701 368 D HA -0.217 4.423 4.640 0.000 0.000 0.235 368 D C -0.495 175.360 176.300 -0.742 0.000 1.155 368 D CA 1.147 54.645 54.000 -0.837 0.000 0.649 368 D CB -1.283 39.276 40.800 -0.402 0.000 1.050 368 D HN 0.469 nan 8.370 nan 0.000 0.425 369 L N 0.489 121.226 121.223 -0.811 0.000 2.410 369 L HA 0.288 4.628 4.340 0.000 0.000 0.273 369 L C 0.422 177.090 176.870 -0.337 0.000 1.144 369 L CA 0.504 55.131 54.840 -0.354 0.000 0.863 369 L CB 0.237 42.214 42.059 -0.138 0.000 1.140 369 L HN 0.198 nan 8.230 nan 0.000 0.463 370 K N 3.116 123.428 120.400 -0.146 0.000 2.578 370 K HA 0.335 4.655 4.320 0.000 0.000 0.269 370 K C -1.732 174.915 176.600 0.078 0.000 0.941 370 K CA -0.915 55.381 56.287 0.016 0.000 0.847 370 K CB 0.397 32.905 32.500 0.013 0.000 1.397 370 K HN 0.346 nan 8.250 nan 0.000 0.422 371 W N 2.283 123.642 121.300 0.099 0.000 2.184 371 W HA 0.218 4.878 4.660 0.000 0.000 0.338 371 W C 1.899 178.458 176.519 0.066 0.000 1.257 371 W CA -0.096 57.316 57.345 0.111 0.000 1.243 371 W CB 0.329 29.854 29.460 0.108 0.000 1.122 371 W HN 0.716 nan 8.180 nan 0.000 0.585 372 H N 1.246 120.470 119.070 0.256 0.000 2.326 372 H HA -0.162 4.394 4.556 0.000 0.000 0.301 372 H C 0.830 176.112 175.328 -0.076 0.000 1.081 372 H CA 2.562 58.631 56.048 0.035 0.000 1.334 372 H CB 0.403 30.262 29.762 0.161 0.000 1.385 372 H HN 0.679 nan 8.280 nan 0.000 0.504 373 E N -2.749 117.597 120.200 0.244 0.000 4.086 373 E HA -0.193 4.157 4.350 0.000 0.000 0.363 373 E C 1.380 178.086 176.600 0.178 0.000 0.616 373 E CA 0.647 57.140 56.400 0.156 0.000 1.293 373 E CB -1.714 28.006 29.700 0.034 0.000 1.747 373 E HN 0.625 nan 8.360 nan 0.000 0.405 374 G N -0.164 108.828 108.800 0.320 0.000 2.833 374 G HA2 0.096 4.056 3.960 0.000 0.000 0.210 374 G HA3 0.096 4.056 3.960 0.000 0.000 0.210 374 G C 0.559 175.252 174.900 -0.346 0.000 1.139 374 G CA 0.294 45.460 45.100 0.110 0.000 0.771 374 G HN 0.242 nan 8.290 nan 0.000 0.535 375 c N 2.249 120.740 118.600 -0.183 0.000 2.629 375 c HA 0.523 5.093 4.570 0.000 0.000 0.410 375 c C 0.877 174.761 174.090 -0.343 0.000 1.339 375 c CA -0.342 55.919 56.329 -0.113 0.000 1.810 375 c CB -1.000 41.587 42.510 0.129 0.000 2.549 375 c HN 0.593 nan 8.230 nan 0.000 0.589 376 H N 1.934 121.034 119.070 0.050 0.000 5.308 376 H HA 0.640 5.196 4.556 0.000 0.000 0.126 376 H C 0.545 175.591 175.328 -0.470 0.000 1.315 376 H CA 0.288 56.251 56.048 -0.140 0.000 0.198 376 H CB -0.445 29.247 29.762 -0.118 0.000 1.678 376 H HN 0.850 nan 8.280 nan 0.000 0.191 377 A N 1.427 124.079 122.820 -0.281 0.000 3.938 377 A HA -0.126 4.194 4.320 0.000 0.000 0.617 377 A C -2.129 175.181 177.584 -0.458 0.000 0.745 377 A CA 0.145 51.904 52.037 -0.465 0.000 0.311 377 A CB -2.244 16.274 19.000 -0.804 0.000 3.551 377 A HN 0.537 nan 8.150 nan 0.000 0.519 378 P HA 0.379 nan 4.420 nan 0.000 0.341 378 P C 0.074 176.967 177.300 -0.679 0.000 1.407 378 P CA 0.918 63.775 63.100 -0.406 0.000 0.837 378 P CB -0.351 31.245 31.700 -0.174 0.000 2.024 379 H N -3.187 115.878 119.070 -0.008 0.000 2.814 379 H HA -0.155 4.401 4.556 0.000 0.000 0.281 379 H C 0.022 175.361 175.328 0.017 0.000 0.789 379 H CA -0.382 55.673 56.048 0.011 0.000 0.895 379 H CB -2.553 27.221 29.762 0.019 0.000 1.522 379 H HN 0.083 nan 8.280 nan 0.000 0.294 380 L N 2.114 123.384 121.223 0.078 0.000 2.181 380 L HA -0.268 4.072 4.340 0.000 0.000 0.243 380 L C 1.337 178.195 176.870 -0.020 0.000 1.340 380 L CA 1.307 56.151 54.840 0.005 0.000 0.804 380 L CB -0.363 41.701 42.059 0.008 0.000 0.973 380 L HN 0.776 nan 8.230 nan 0.000 0.738 381 V N -1.013 118.836 119.914 -0.107 0.000 3.799 381 V HA -0.133 3.987 4.120 0.000 0.000 0.271 381 V C 1.159 177.240 176.094 -0.022 0.000 1.272 381 V CA 0.904 63.076 62.300 -0.212 0.000 1.300 381 V CB -1.420 30.242 31.823 -0.268 0.000 1.196 381 V HN 0.962 nan 8.190 nan 0.000 0.471 382 G N -1.623 107.204 108.800 0.045 0.000 2.510 382 G HA2 0.467 4.427 3.960 0.000 0.000 0.280 382 G HA3 0.467 4.427 3.960 0.000 0.000 0.280 382 G C -0.292 174.907 174.900 0.497 0.000 1.386 382 G CA 0.122 45.365 45.100 0.239 0.000 1.047 382 G HN 1.599 nan 8.290 nan 0.000 0.527 383 c N -1.040 117.858 118.600 0.497 0.000 2.561 383 c HA 0.856 5.426 4.570 0.000 0.000 0.319 383 c C -0.562 173.697 174.090 0.282 0.000 1.198 383 c CA -1.099 55.445 56.329 0.358 0.000 1.665 383 c CB 0.554 43.212 42.510 0.246 0.000 2.258 383 c HN 0.763 nan 8.230 nan 0.000 0.493 384 L N 3.525 124.716 121.223 -0.053 0.000 2.365 384 L HA 0.775 5.115 4.340 0.000 0.000 0.273 384 L C -0.129 176.570 176.870 -0.285 0.000 1.000 384 L CA 0.374 54.974 54.840 -0.400 0.000 0.819 384 L CB 2.200 43.724 42.059 -0.890 0.000 1.284 384 L HN 0.948 nan 8.230 nan 0.000 0.418 385 S N 3.579 119.101 115.700 -0.297 0.000 2.566 385 S HA 0.944 5.414 4.470 0.000 0.000 0.298 385 S C -1.337 173.139 174.600 -0.206 0.000 1.083 385 S CA -0.313 57.565 58.200 -0.537 0.000 0.978 385 S CB 1.449 64.380 63.200 -0.449 0.000 1.073 385 S HN 0.585 nan 8.310 nan 0.000 0.491 386 F N -1.241 118.439 119.950 -0.450 0.000 2.793 386 F HA 0.573 5.100 4.527 0.000 0.000 0.316 386 F C -1.757 173.721 175.800 -0.536 0.000 1.147 386 F CA -1.338 56.464 58.000 -0.330 0.000 0.930 386 F CB 0.172 38.938 39.000 -0.391 0.000 1.277 386 F HN 0.270 nan 8.300 nan 0.000 0.443 387 V N 2.243 121.977 119.914 -0.301 0.000 2.539 387 V HA 0.701 4.821 4.120 0.000 0.000 0.292 387 V C 0.088 175.747 176.094 -0.724 0.000 1.045 387 V CA 0.039 61.978 62.300 -0.602 0.000 0.945 387 V CB 1.299 32.694 31.823 -0.712 0.000 0.993 387 V HN 1.039 nan 8.190 nan 0.000 0.464 388 S N 2.784 118.146 115.700 -0.563 0.000 2.621 388 S HA 0.330 4.800 4.470 0.000 0.000 0.302 388 S C 0.567 174.995 174.600 -0.287 0.000 1.093 388 S CA -0.478 57.492 58.200 -0.385 0.000 1.017 388 S CB 1.776 64.905 63.200 -0.119 0.000 1.077 388 S HN 0.830 nan 8.310 nan 0.000 0.517 389 Q N 0.365 120.213 119.800 0.080 0.000 2.491 389 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 389 Q C 0.940 177.073 176.000 0.222 0.000 0.970 389 Q CA 1.280 57.303 55.803 0.365 0.000 0.960 389 Q CB -0.538 28.488 28.738 0.480 0.000 0.996 389 Q HN 0.938 nan 8.270 nan 0.000 0.524 390 E N -0.340 119.943 120.200 0.138 0.000 2.474 390 E HA 0.173 4.523 4.350 0.000 0.000 0.195 390 E C 1.032 177.675 176.600 0.072 0.000 1.039 390 E CA 0.370 56.845 56.400 0.126 0.000 0.881 390 E CB 0.269 30.068 29.700 0.164 0.000 0.970 390 E HN 0.391 nan 8.360 nan 0.000 0.486 391 G N 1.032 109.849 108.800 0.028 0.000 2.175 391 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 391 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 391 G C 0.383 175.215 174.900 -0.113 0.000 0.982 391 G CA 0.405 45.500 45.100 -0.008 0.000 0.641 391 G HN 0.556 nan 8.290 nan 0.000 0.527 392 T N -0.819 113.637 114.554 -0.163 0.000 2.824 392 T HA 0.687 5.037 4.350 0.000 0.000 0.280 392 T C 0.362 174.799 174.700 -0.437 0.000 0.995 392 T CA -0.413 61.528 62.100 -0.265 0.000 1.009 392 T CB 2.621 71.367 68.868 -0.204 0.000 0.955 392 T HN 1.095 nan 8.240 nan 0.000 0.452 393 I N 3.421 123.665 120.570 -0.544 0.000 2.441 393 I HA 0.375 4.545 4.170 0.000 0.000 0.287 393 I C -0.701 174.961 176.117 -0.758 0.000 1.049 393 I CA -0.609 60.223 61.300 -0.780 0.000 1.381 393 I CB 0.273 37.673 38.000 -1.000 0.000 1.409 393 I HN 0.821 nan 8.210 nan 0.000 0.523 394 N N 6.585 124.668 118.700 -1.028 0.000 2.262 394 N HA 0.460 5.200 4.740 0.000 0.000 0.295 394 N C -1.704 173.242 175.510 -0.941 0.000 1.161 394 N CA -0.704 51.859 53.050 -0.810 0.000 0.767 394 N CB 1.845 39.883 38.487 -0.749 0.000 1.499 394 N HN 0.422 nan 8.380 nan 0.000 0.476 395 F N 0.478 120.037 119.950 -0.653 0.000 2.480 395 F HA 0.559 5.086 4.527 0.000 0.000 0.329 395 F C -0.211 175.429 175.800 -0.266 0.000 1.091 395 F CA -1.167 56.575 58.000 -0.430 0.000 0.972 395 F CB 1.656 40.495 39.000 -0.269 0.000 1.150 395 F HN 0.350 nan 8.300 nan 0.000 0.467 396 L N -0.782 120.447 121.223 0.011 0.000 2.445 396 L HA 0.569 4.909 4.340 0.000 0.000 0.262 396 L C -1.129 175.791 176.870 0.082 0.000 0.974 396 L CA -1.063 53.817 54.840 0.067 0.000 0.822 396 L CB 1.732 43.864 42.059 0.123 0.000 1.339 396 L HN 0.461 nan 8.230 nan 0.000 0.409 397 E N 3.219 123.476 120.200 0.094 0.000 2.299 397 E HA 0.346 4.696 4.350 0.000 0.000 0.272 397 E C -0.811 175.869 176.600 0.133 0.000 1.043 397 E CA 0.130 56.608 56.400 0.131 0.000 0.895 397 E CB 1.083 30.862 29.700 0.132 0.000 1.011 397 E HN 0.477 nan 8.360 nan 0.000 0.432 398 I N 5.340 126.011 120.570 0.168 0.000 2.315 398 I HA 0.361 4.531 4.170 0.000 0.000 0.291 398 I C -0.010 176.199 176.117 0.154 0.000 1.006 398 I CA -0.335 61.066 61.300 0.169 0.000 1.265 398 I CB 0.678 38.814 38.000 0.226 0.000 1.387 398 I HN 0.460 nan 8.210 nan 0.000 0.475 399 I N 7.012 127.653 120.570 0.119 0.000 2.627 399 I HA 0.399 4.569 4.170 0.000 0.000 0.288 399 I C -2.131 174.043 176.117 0.095 0.000 1.202 399 I CA -0.076 61.291 61.300 0.111 0.000 1.050 399 I CB 1.650 39.740 38.000 0.150 0.000 1.264 399 I HN 0.629 nan 8.210 nan 0.000 0.429 400 D N 6.311 126.756 120.400 0.075 0.000 2.342 400 D HA 0.040 4.680 4.640 0.000 0.000 0.154 400 D C -1.356 174.980 176.300 0.061 0.000 1.159 400 D CA -0.389 53.654 54.000 0.073 0.000 1.206 400 D CB 0.449 41.285 40.800 0.061 0.000 1.872 400 D HN 0.789 nan 8.370 nan 0.000 0.617 401 N N 0.566 119.304 118.700 0.064 0.000 2.416 401 N HA 0.339 5.079 4.740 0.000 0.000 0.246 401 N C 0.437 175.977 175.510 0.050 0.000 1.260 401 N CA -0.357 52.730 53.050 0.062 0.000 0.897 401 N CB 0.731 39.253 38.487 0.059 0.000 1.110 401 N HN 0.293 nan 8.380 nan 0.000 0.439 402 A N 1.230 124.083 122.820 0.055 0.000 2.898 402 A HA 0.099 4.419 4.320 0.000 0.000 0.288 402 A C 0.363 177.960 177.584 0.022 0.000 1.771 402 A CA -0.206 51.853 52.037 0.037 0.000 1.383 402 A CB -1.121 17.902 19.000 0.039 0.000 1.028 402 A HN 0.774 nan 8.150 nan 0.000 0.595 403 T N -1.029 113.533 114.554 0.012 0.000 3.091 403 T HA 0.248 4.598 4.350 0.000 0.000 0.277 403 T C -0.048 174.645 174.700 -0.010 0.000 0.996 403 T CA 0.319 62.421 62.100 0.004 0.000 0.897 403 T CB 0.159 69.031 68.868 0.007 0.000 1.109 403 T HN 0.538 nan 8.240 nan 0.000 0.534 404 D N 0.212 120.602 120.400 -0.016 0.000 3.285 404 D HA 0.242 4.882 4.640 0.000 0.000 0.314 404 D C 1.162 177.441 176.300 -0.035 0.000 1.601 404 D CA -0.018 53.961 54.000 -0.034 0.000 0.772 404 D CB 0.030 40.790 40.800 -0.067 0.000 1.312 404 D HN -0.097 nan 8.370 nan 0.000 0.550 405 V N 0.735 120.642 119.914 -0.011 0.000 0.913 405 V HA -0.387 3.733 4.120 0.000 0.000 0.103 405 V C 0.157 176.259 176.094 0.012 0.000 1.639 405 V CA 2.818 65.119 62.300 0.001 0.000 3.125 405 V CB -0.624 31.199 31.823 -0.000 0.000 0.751 405 V HN 0.705 nan 8.190 nan 0.000 0.618 406 H N -0.416 118.572 119.070 -0.136 0.000 2.823 406 H HA 0.615 5.171 4.556 0.000 0.000 0.332 406 H C -0.550 174.603 175.328 -0.291 0.000 0.980 406 H CA -0.093 55.812 56.048 -0.238 0.000 1.286 406 H CB 1.597 31.184 29.762 -0.292 0.000 1.541 406 H HN 0.534 nan 8.280 nan 0.000 0.521 407 V N 2.199 121.614 119.914 -0.832 0.000 2.994 407 V HA 0.599 4.719 4.120 0.000 0.000 0.318 407 V C -0.669 174.826 176.094 -0.999 0.000 1.085 407 V CA -0.971 60.904 62.300 -0.708 0.000 0.998 407 V CB 1.791 33.410 31.823 -0.340 0.000 1.063 407 V HN 0.620 nan 8.190 nan 0.000 0.447 408 F N 1.238 120.952 119.950 -0.393 0.000 2.366 408 F HA 0.576 5.103 4.527 -0.000 0.000 0.366 408 F C 0.496 176.204 175.800 -0.153 0.000 1.096 408 F CA -0.468 57.374 58.000 -0.263 0.000 1.060 408 F CB 1.454 40.346 39.000 -0.181 0.000 1.282 408 F HN 0.428 nan 8.300 nan 0.000 0.450 409 K N 2.519 122.935 120.400 0.027 0.000 2.095 409 K HA 0.591 4.911 4.320 0.000 0.000 0.252 409 K C -0.549 176.021 176.600 -0.050 0.000 0.977 409 K CA -1.194 55.091 56.287 -0.003 0.000 0.900 409 K CB 1.845 34.364 32.500 0.030 0.000 1.060 409 K HN 0.423 nan 8.250 nan 0.000 0.449 410 M N 2.960 122.416 119.600 -0.240 0.000 2.325 410 M HA 0.134 4.614 4.480 0.000 0.000 0.305 410 M C -0.971 175.280 176.300 -0.082 0.000 1.047 410 M CA -0.607 54.592 55.300 -0.169 0.000 0.981 410 M CB 0.173 32.655 32.600 -0.197 0.000 1.307 410 M HN 0.662 nan 8.290 nan 0.000 0.418 411 C N 4.984 124.294 119.300 0.017 0.000 2.409 411 C HA 0.043 4.503 4.460 0.000 0.000 0.398 411 C C 1.416 176.453 174.990 0.080 0.000 1.507 411 C CA 1.129 60.197 59.018 0.084 0.000 1.460 411 C CB -0.962 26.883 27.740 0.174 0.000 2.472 411 C HN 0.985 nan 8.230 nan 0.000 0.614 412 E N 3.394 123.654 120.200 0.100 0.000 2.514 412 E HA 0.177 4.527 4.350 0.000 0.000 0.215 412 E C 0.109 176.733 176.600 0.040 0.000 0.946 412 E CA -0.187 56.260 56.400 0.079 0.000 1.038 412 E CB 0.252 30.049 29.700 0.161 0.000 1.069 412 E HN 0.734 nan 8.360 nan 0.000 0.503 413 K N 1.921 122.364 120.400 0.071 0.000 2.670 413 K HA 0.242 4.562 4.320 0.000 0.000 0.274 413 K C -2.966 173.695 176.600 0.102 0.000 1.068 413 K CA -1.656 54.673 56.287 0.070 0.000 0.967 413 K CB 1.832 34.355 32.500 0.038 0.000 1.297 413 K HN -0.166 nan 8.250 nan 0.000 0.477 414 P HA 0.010 nan 4.420 nan 0.000 0.270 414 P C 0.193 177.513 177.300 0.033 0.000 1.227 414 P CA -0.062 63.118 63.100 0.134 0.000 0.788 414 P CB 0.971 32.761 31.700 0.150 0.000 0.926 415 S N -0.591 115.109 115.700 0.000 0.000 2.461 415 S HA 0.042 4.512 4.470 0.000 0.000 0.228 415 S C 0.542 175.068 174.600 -0.123 0.000 1.005 415 S CA 0.643 58.809 58.200 -0.057 0.000 0.942 415 S CB -0.486 62.675 63.200 -0.066 0.000 0.776 415 S HN 0.363 nan 8.310 nan 0.000 0.514 416 L N 0.464 121.607 121.223 -0.133 0.000 2.705 416 L HA 0.333 4.673 4.340 0.000 0.000 0.260 416 L C -1.514 175.230 176.870 -0.211 0.000 0.921 416 L CA 0.204 54.904 54.840 -0.234 0.000 0.948 416 L CB 1.746 43.532 42.059 -0.455 0.000 1.427 416 L HN -0.207 nan 8.230 nan 0.000 0.432 417 T N 5.638 120.054 114.554 -0.231 0.000 3.226 417 T HA 0.440 4.790 4.350 0.000 0.000 0.378 417 T C -0.198 174.307 174.700 -0.324 0.000 1.380 417 T CA -0.387 61.563 62.100 -0.250 0.000 1.396 417 T CB 0.102 68.884 68.868 -0.143 0.000 1.044 417 T HN 0.401 nan 8.240 nan 0.000 0.586 418 L N 2.683 123.632 121.223 -0.456 0.000 2.584 418 L HA 0.351 4.691 4.340 0.000 0.000 0.272 418 L C 0.732 177.263 176.870 -0.565 0.000 1.195 418 L CA 0.273 54.693 54.840 -0.701 0.000 0.920 418 L CB 0.194 41.702 42.059 -0.918 0.000 1.173 418 L HN 0.521 nan 8.230 nan 0.000 0.489 419 S N 4.168 119.594 115.700 -0.456 0.000 2.556 419 S HA 0.749 5.219 4.470 0.000 0.000 0.271 419 S C -1.495 173.110 174.600 0.008 0.000 1.135 419 S CA -0.679 57.413 58.200 -0.180 0.000 0.858 419 S CB 1.790 64.916 63.200 -0.123 0.000 1.114 419 S HN 0.369 nan 8.310 nan 0.000 0.468 420 L N 3.217 124.506 121.223 0.110 0.000 2.491 420 L HA 0.760 5.100 4.340 0.000 0.000 0.267 420 L C 0.091 176.975 176.870 0.024 0.000 0.971 420 L CA -0.198 54.699 54.840 0.093 0.000 0.857 420 L CB 1.098 43.247 42.059 0.150 0.000 1.226 420 L HN 0.965 nan 8.230 nan 0.000 0.408 421 A N 3.330 126.134 122.820 -0.027 0.000 2.546 421 A HA 0.377 4.697 4.320 0.000 0.000 0.243 421 A C 0.011 177.570 177.584 -0.041 0.000 1.063 421 A CA 0.362 52.383 52.037 -0.026 0.000 0.757 421 A CB -0.302 18.677 19.000 -0.035 0.000 0.991 421 A HN 0.848 nan 8.150 nan 0.000 0.503 422 D N 1.179 121.575 120.400 -0.007 0.000 2.956 422 D HA -0.158 4.482 4.640 0.000 0.000 0.240 422 D C 0.840 177.138 176.300 -0.003 0.000 1.141 422 D CA 1.688 55.686 54.000 -0.003 0.000 0.820 422 D CB -1.487 39.298 40.800 -0.025 0.000 0.988 422 D HN 1.167 nan 8.370 nan 0.000 0.417 423 S N -1.553 114.190 115.700 0.072 0.000 2.323 423 S HA 0.093 4.563 4.470 0.000 0.000 0.233 423 S C 0.385 175.184 174.600 0.332 0.000 0.898 423 S CA 0.064 58.359 58.200 0.158 0.000 1.321 423 S CB 0.401 63.639 63.200 0.063 0.000 0.921 423 S HN 0.455 nan 8.310 nan 0.000 0.398 424 L N 2.777 124.171 121.223 0.285 0.000 2.975 424 L HA -0.091 4.249 4.340 0.000 0.000 0.550 424 L C -0.683 176.237 176.870 0.084 0.000 1.001 424 L CA 0.116 55.066 54.840 0.184 0.000 1.291 424 L CB -0.771 41.373 42.059 0.143 0.000 1.434 424 L HN 0.529 nan 8.230 nan 0.000 0.696 425 I N 3.282 123.760 120.570 -0.153 0.000 2.496 425 I HA 0.109 4.279 4.170 0.000 0.000 0.285 425 I C 1.500 177.479 176.117 -0.229 0.000 1.080 425 I CA 0.689 61.692 61.300 -0.495 0.000 1.404 425 I CB 1.401 39.074 38.000 -0.545 0.000 1.403 425 I HN 0.769 nan 8.210 nan 0.000 0.539 426 T N -0.376 114.060 114.554 -0.195 0.000 3.003 426 T HA 0.228 4.578 4.350 0.000 0.000 0.261 426 T C 0.466 175.325 174.700 0.264 0.000 1.003 426 T CA -0.087 62.053 62.100 0.067 0.000 0.917 426 T CB 0.373 69.091 68.868 -0.250 0.000 1.084 426 T HN 0.591 nan 8.240 nan 0.000 0.522 427 T N 1.437 116.054 114.554 0.105 0.000 2.893 427 T HA 0.542 4.892 4.350 0.000 0.000 0.337 427 T C -2.240 172.541 174.700 0.134 0.000 1.587 427 T CA -0.889 61.320 62.100 0.181 0.000 1.066 427 T CB 1.793 70.791 68.868 0.216 0.000 1.414 427 T HN 0.436 nan 8.240 nan 0.000 0.488 428 F N 0.640 120.523 119.950 -0.112 0.000 2.654 428 F HA 0.899 5.426 4.527 -0.000 0.000 0.308 428 F C -1.792 173.915 175.800 -0.156 0.000 1.108 428 F CA -0.747 57.157 58.000 -0.160 0.000 0.957 428 F CB 1.737 40.563 39.000 -0.291 0.000 1.309 428 F HN 0.465 nan 8.300 nan 0.000 0.446 429 D N 1.264 121.512 120.400 -0.254 0.000 2.552 429 D HA 0.489 5.129 4.640 0.000 0.000 0.239 429 D C -1.453 174.765 176.300 -0.137 0.000 1.139 429 D CA -0.430 53.364 54.000 -0.344 0.000 0.914 429 D CB 2.159 42.920 40.800 -0.066 0.000 1.461 429 D HN 0.422 nan 8.370 nan 0.000 0.462 430 F N 1.160 121.101 119.950 -0.015 0.000 2.389 430 F HA 0.311 4.838 4.527 0.000 0.000 0.337 430 F C 1.391 177.223 175.800 0.053 0.000 1.112 430 F CA -0.231 57.808 58.000 0.065 0.000 1.192 430 F CB 0.914 39.898 39.000 -0.028 0.000 1.185 430 F HN 0.219 nan 8.300 nan 0.000 0.552 431 L N 0.412 121.801 121.223 0.276 0.000 2.547 431 L HA 0.181 4.521 4.340 0.000 0.000 0.218 431 L C 0.458 177.420 176.870 0.152 0.000 1.048 431 L CA 0.304 55.255 54.840 0.185 0.000 0.859 431 L CB 0.374 42.536 42.059 0.172 0.000 1.128 431 L HN 0.728 nan 8.230 nan 0.000 0.483 432 S N -2.050 113.761 115.700 0.184 0.000 2.720 432 S HA 0.427 4.897 4.470 0.000 0.000 0.287 432 S C -2.371 172.324 174.600 0.160 0.000 1.168 432 S CA -0.982 57.294 58.200 0.128 0.000 0.832 432 S CB 1.233 64.502 63.200 0.115 0.000 1.166 432 S HN -0.210 nan 8.310 nan 0.000 0.493 433 P HA -0.022 nan 4.420 nan 0.000 0.223 433 P C 0.948 178.427 177.300 0.298 0.000 1.144 433 P CA 1.593 64.803 63.100 0.183 0.000 0.783 433 P CB -0.444 31.343 31.700 0.144 0.000 0.771 434 T N -5.257 109.427 114.554 0.217 0.000 3.043 434 T HA 0.155 4.505 4.350 0.000 0.000 0.272 434 T C 0.552 175.350 174.700 0.165 0.000 0.990 434 T CA -0.092 62.108 62.100 0.166 0.000 0.897 434 T CB -0.272 68.649 68.868 0.089 0.000 1.111 434 T HN 0.161 nan 8.240 nan 0.000 0.529 435 T N 0.289 114.972 114.554 0.215 0.000 2.909 435 T HA 0.760 5.110 4.350 0.000 0.000 0.299 435 T C -0.464 174.378 174.700 0.237 0.000 1.073 435 T CA -0.643 61.570 62.100 0.189 0.000 0.999 435 T CB 2.066 71.019 68.868 0.142 0.000 1.098 435 T HN 0.520 nan 8.240 nan 0.000 0.477 436 V N -0.315 119.713 119.914 0.189 0.000 3.019 436 V HA 0.958 5.078 4.120 0.000 0.000 0.317 436 V C -0.473 175.717 176.094 0.161 0.000 1.094 436 V CA -1.062 61.334 62.300 0.161 0.000 1.000 436 V CB 1.540 33.425 31.823 0.103 0.000 1.060 436 V HN 0.908 nan 8.190 nan 0.000 0.443 437 V N 1.190 121.204 119.914 0.167 0.000 2.630 437 V HA 0.799 4.919 4.120 0.000 0.000 0.305 437 V C 0.239 176.457 176.094 0.206 0.000 1.046 437 V CA -0.076 62.336 62.300 0.187 0.000 0.934 437 V CB 1.188 33.138 31.823 0.211 0.000 1.003 437 V HN 1.475 nan 8.190 nan 0.000 0.451 438 C N 1.041 120.479 119.300 0.229 0.000 3.086 438 C HA 0.980 5.440 4.460 0.000 0.000 0.311 438 C C 0.190 175.302 174.990 0.204 0.000 1.260 438 C CA -0.332 58.783 59.018 0.162 0.000 1.426 438 C CB 1.043 28.802 27.740 0.032 0.000 1.826 438 C HN 1.203 nan 8.230 nan 0.000 0.474 439 G N 0.428 109.282 108.800 0.089 0.000 2.489 439 G HA2 0.824 4.784 3.960 0.000 0.000 0.327 439 G HA3 0.824 4.784 3.960 0.000 0.000 0.327 439 G C -1.579 173.280 174.900 -0.068 0.000 1.189 439 G CA -0.514 44.705 45.100 0.199 0.000 0.962 439 G HN 0.657 nan 8.290 nan 0.000 0.486 440 F N -1.047 118.990 119.950 0.146 0.000 2.631 440 F HA 0.475 5.002 4.527 0.000 0.000 0.328 440 F C 1.406 177.168 175.800 -0.063 0.000 1.067 440 F CA -1.007 57.043 58.000 0.083 0.000 0.969 440 F CB 2.598 41.720 39.000 0.204 0.000 1.332 440 F HN 0.492 nan 8.300 nan 0.000 0.490 441 K N 0.427 120.867 120.400 0.066 0.000 2.519 441 K HA -0.153 4.167 4.320 0.000 0.000 0.196 441 K C 0.600 177.289 176.600 0.149 0.000 1.041 441 K CA 1.719 57.954 56.287 -0.088 0.000 0.954 441 K CB -0.238 32.285 32.500 0.037 0.000 0.774 441 K HN 0.733 nan 8.250 nan 0.000 0.480 442 N N -1.613 117.234 118.700 0.244 0.000 2.197 442 N HA 0.092 4.832 4.740 0.000 0.000 0.201 442 N C 0.866 176.581 175.510 0.342 0.000 1.148 442 N CA 0.561 53.767 53.050 0.260 0.000 0.883 442 N CB 1.007 39.605 38.487 0.184 0.000 1.012 442 N HN 0.162 nan 8.380 nan 0.000 0.507 443 G N -1.188 107.828 108.800 0.361 0.000 2.201 443 G HA2 -0.202 3.758 3.960 0.000 0.000 0.212 443 G HA3 -0.202 3.758 3.960 0.000 0.000 0.212 443 G C -0.387 174.693 174.900 0.300 0.000 0.994 443 G CA -0.331 44.973 45.100 0.341 0.000 0.644 443 G HN 0.195 nan 8.290 nan 0.000 0.508 444 F N 0.562 120.565 119.950 0.089 0.000 2.382 444 F HA 0.655 5.182 4.527 0.000 0.000 0.331 444 F C 0.825 176.790 175.800 0.276 0.000 1.121 444 F CA -0.606 57.356 58.000 -0.065 0.000 1.183 444 F CB 1.661 40.294 39.000 -0.612 0.000 1.207 444 F HN -0.013 nan 8.300 nan 0.000 0.555 445 V N 1.719 121.854 119.914 0.368 0.000 2.680 445 V HA 0.861 4.981 4.120 0.000 0.000 0.309 445 V C -0.398 176.041 176.094 0.575 0.000 1.052 445 V CA -0.803 61.826 62.300 0.549 0.000 0.908 445 V CB 1.670 33.779 31.823 0.478 0.000 1.001 445 V HN 0.936 nan 8.190 nan 0.000 0.431 446 A N 2.972 126.096 122.820 0.506 0.000 2.479 446 A HA 0.863 5.183 4.320 0.000 0.000 0.296 446 A C -0.912 176.408 177.584 -0.441 0.000 1.121 446 A CA -0.615 51.423 52.037 0.002 0.000 0.743 446 A CB 1.916 21.081 19.000 0.275 0.000 1.323 446 A HN 0.732 nan 8.150 nan 0.000 0.415 447 E N 0.544 120.132 120.200 -1.019 0.000 2.199 447 E HA 0.570 4.920 4.350 0.000 0.000 0.265 447 E C -1.932 174.405 176.600 -0.439 0.000 0.882 447 E CA -0.196 55.840 56.400 -0.607 0.000 0.759 447 E CB 1.155 30.433 29.700 -0.703 0.000 1.148 447 E HN 0.489 nan 8.360 nan 0.000 0.412 448 F N 1.810 121.693 119.950 -0.113 0.000 2.508 448 F HA 0.231 4.758 4.527 0.000 0.000 0.325 448 F C 0.215 175.982 175.800 -0.054 0.000 1.090 448 F CA -0.792 57.159 58.000 -0.082 0.000 0.945 448 F CB 1.629 40.580 39.000 -0.083 0.000 1.156 448 F HN 0.296 nan 8.300 nan 0.000 0.463 449 D N 3.450 123.963 120.400 0.189 0.000 2.349 449 D HA 0.283 4.923 4.640 0.000 0.000 0.232 449 D C 0.568 176.890 176.300 0.037 0.000 1.071 449 D CA -0.149 53.905 54.000 0.090 0.000 0.832 449 D CB 1.360 42.189 40.800 0.048 0.000 1.086 449 D HN 0.481 nan 8.370 nan 0.000 0.504 450 L N 2.371 123.584 121.223 -0.016 0.000 2.376 450 L HA -0.041 4.299 4.340 0.000 0.000 0.219 450 L C 2.189 178.972 176.870 -0.145 0.000 1.133 450 L CA 0.954 55.704 54.840 -0.151 0.000 0.816 450 L CB -0.475 41.463 42.059 -0.201 0.000 0.933 450 L HN 0.444 nan 8.230 nan 0.000 0.449 451 T N -3.959 110.552 114.554 -0.073 0.000 3.055 451 T HA -0.062 4.288 4.350 0.000 0.000 0.265 451 T C 0.395 175.059 174.700 -0.059 0.000 1.111 451 T CA 0.506 62.565 62.100 -0.069 0.000 1.118 451 T CB -0.122 68.725 68.868 -0.035 0.000 0.909 451 T HN 0.220 nan 8.240 nan 0.000 0.501 452 D N 1.327 121.702 120.400 -0.042 0.000 2.351 452 D HA 0.351 4.991 4.640 0.000 0.000 0.235 452 D C -3.053 173.256 176.300 0.014 0.000 1.331 452 D CA -1.542 52.444 54.000 -0.023 0.000 0.959 452 D CB 1.565 42.359 40.800 -0.010 0.000 1.432 452 D HN 0.025 nan 8.370 nan 0.000 0.544 453 P HA 0.411 nan 4.420 nan 0.000 0.312 453 P C 0.344 177.709 177.300 0.108 0.000 1.308 453 P CA -0.142 62.978 63.100 0.033 0.000 0.743 453 P CB 0.709 32.325 31.700 -0.139 0.000 1.364 454 E N -2.509 117.794 120.200 0.172 0.000 4.724 454 E HA -0.202 4.148 4.350 0.000 0.000 0.169 454 E C -0.255 176.471 176.600 0.210 0.000 1.223 454 E CA 1.759 58.261 56.400 0.170 0.000 2.386 454 E CB -1.519 28.204 29.700 0.037 0.000 1.790 454 E HN 0.244 nan 8.360 nan 0.000 0.449 455 V N 0.717 120.696 119.914 0.108 0.000 2.339 455 V HA 0.502 4.622 4.120 0.000 0.000 0.261 455 V C -2.198 173.816 176.094 -0.134 0.000 1.058 455 V CA -1.250 61.041 62.300 -0.016 0.000 0.897 455 V CB 0.459 32.267 31.823 -0.024 0.000 1.052 455 V HN 0.106 nan 8.190 nan 0.000 0.480 456 P HA 0.326 nan 4.420 nan 0.000 0.281 456 P C 0.865 177.938 177.300 -0.377 0.000 1.252 456 P CA -0.169 62.474 63.100 -0.762 0.000 0.778 456 P CB 1.689 32.732 31.700 -1.096 0.000 0.895 457 S N 2.164 117.674 115.700 -0.316 0.000 2.383 457 S HA -0.040 4.430 4.470 0.000 0.000 0.229 457 S C 0.748 175.356 174.600 0.012 0.000 1.030 457 S CA 1.298 59.428 58.200 -0.117 0.000 1.002 457 S CB -0.731 62.435 63.200 -0.057 0.000 0.829 457 S HN 0.710 nan 8.310 nan 0.000 0.467 458 F N -1.829 118.093 119.950 -0.046 0.000 2.643 458 F HA 0.719 5.246 4.527 0.000 0.000 0.314 458 F C -1.261 174.589 175.800 0.083 0.000 1.096 458 F CA -2.154 55.851 58.000 0.009 0.000 0.953 458 F CB 1.239 40.245 39.000 0.011 0.000 1.345 458 F HN -0.076 nan 8.300 nan 0.000 0.468 459 Y N 1.744 122.227 120.300 0.304 0.000 2.301 459 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 459 Y C -2.213 173.873 175.900 0.310 0.000 1.158 459 Y CA -0.868 57.367 58.100 0.224 0.000 1.266 459 Y CB 0.560 39.017 38.460 -0.005 0.000 1.153 459 Y HN 0.770 nan 8.280 nan 0.000 0.453 460 D N 3.772 124.192 120.400 0.032 0.000 2.527 460 D HA 0.190 4.830 4.640 0.000 0.000 0.233 460 D C -1.114 174.609 176.300 -0.961 0.000 1.063 460 D CA -0.657 53.129 54.000 -0.357 0.000 0.880 460 D CB 2.361 42.975 40.800 -0.309 0.000 1.457 460 D HN 0.607 nan 8.370 nan 0.000 0.475 461 Q N 0.947 119.825 119.800 -1.538 0.000 2.296 461 Q HA 0.276 4.616 4.340 0.000 0.000 0.262 461 Q C -0.180 175.376 176.000 -0.740 0.000 0.981 461 Q CA -0.152 54.703 55.803 -1.581 0.000 0.905 461 Q CB 1.079 28.982 28.738 -1.392 0.000 1.186 461 Q HN 0.242 nan 8.270 nan 0.000 0.399 462 V N 3.152 122.777 119.914 -0.483 0.000 3.359 462 V HA 0.157 4.277 4.120 0.000 0.000 0.245 462 V C 0.473 176.332 176.094 -0.391 0.000 1.247 462 V CA 0.277 62.306 62.300 -0.452 0.000 1.145 462 V CB 0.179 31.784 31.823 -0.363 0.000 0.906 462 V HN 0.750 nan 8.190 nan 0.000 0.464 463 H N -0.751 118.299 119.070 -0.034 0.000 2.824 463 H HA 0.351 4.907 4.556 0.000 0.000 0.345 463 H C 0.040 175.406 175.328 0.064 0.000 1.252 463 H CA -0.355 55.751 56.048 0.097 0.000 1.246 463 H CB 2.049 31.939 29.762 0.214 0.000 1.908 463 H HN -0.003 nan 8.280 nan 0.000 0.601 464 D N -0.452 120.117 120.400 0.281 0.000 2.234 464 D HA -0.046 4.594 4.640 0.000 0.000 0.205 464 D C 0.441 176.870 176.300 0.214 0.000 0.962 464 D CA 0.935 55.053 54.000 0.198 0.000 0.855 464 D CB 0.584 41.506 40.800 0.203 0.000 0.951 464 D HN 0.453 nan 8.370 nan 0.000 0.500 465 S N -2.454 113.401 115.700 0.258 0.000 2.755 465 S HA 0.137 4.607 4.470 0.000 0.000 0.286 465 S C -0.939 173.829 174.600 0.280 0.000 1.207 465 S CA -1.005 57.348 58.200 0.254 0.000 0.892 465 S CB -0.241 63.098 63.200 0.232 0.000 1.240 465 S HN 0.069 nan 8.310 nan 0.000 0.525 466 Y N 1.298 121.698 120.300 0.167 0.000 2.914 466 Y HA 0.009 4.559 4.550 0.000 0.000 0.381 466 Y C 0.023 175.991 175.900 0.114 0.000 1.223 466 Y CA 0.830 59.023 58.100 0.155 0.000 1.612 466 Y CB -0.239 38.293 38.460 0.121 0.000 1.092 466 Y HN 0.424 nan 8.280 nan 0.000 0.549 467 I N 8.458 129.102 120.570 0.123 0.000 2.304 467 I HA -0.015 4.156 4.170 0.000 0.000 0.291 467 I C 0.699 176.969 176.117 0.256 0.000 1.018 467 I CA -0.202 61.177 61.300 0.132 0.000 1.260 467 I CB 1.101 39.187 38.000 0.143 0.000 1.390 467 I HN 0.724 nan 8.210 nan 0.000 0.475 468 L N 4.860 126.255 121.223 0.287 0.000 2.270 468 L HA 0.066 4.406 4.340 0.000 0.000 0.210 468 L C 0.614 177.650 176.870 0.275 0.000 1.104 468 L CA 0.490 55.524 54.840 0.323 0.000 0.804 468 L CB -0.238 41.938 42.059 0.195 0.000 0.937 468 L HN 0.776 nan 8.230 nan 0.000 0.450 469 S N -1.834 114.006 115.700 0.233 0.000 2.558 469 S HA 0.499 4.969 4.470 0.000 0.000 0.277 469 S C -1.243 173.486 174.600 0.216 0.000 1.143 469 S CA -0.826 57.514 58.200 0.234 0.000 0.865 469 S CB 2.158 65.500 63.200 0.236 0.000 1.102 469 S HN -0.190 nan 8.310 nan 0.000 0.454 470 V N 2.297 122.325 119.914 0.191 0.000 2.623 470 V HA 0.899 5.019 4.120 0.000 0.000 0.304 470 V C -0.688 175.488 176.094 0.136 0.000 1.054 470 V CA 0.445 62.850 62.300 0.174 0.000 0.882 470 V CB 1.787 33.730 31.823 0.200 0.000 1.002 470 V HN 1.652 nan 8.190 nan 0.000 0.424 471 S N 3.772 119.553 115.700 0.136 0.000 2.536 471 S HA 0.678 5.148 4.470 0.000 0.000 0.287 471 S C -0.491 174.276 174.600 0.278 0.000 1.101 471 S CA -0.571 57.761 58.200 0.219 0.000 0.950 471 S CB 2.057 65.460 63.200 0.339 0.000 1.056 471 S HN 0.738 nan 8.310 nan 0.000 0.481 472 T N 2.628 117.314 114.554 0.220 0.000 2.856 472 T HA 0.620 4.970 4.350 0.000 0.000 0.292 472 T C 0.158 174.779 174.700 -0.132 0.000 0.980 472 T CA -0.246 61.927 62.100 0.123 0.000 1.091 472 T CB 1.017 69.976 68.868 0.151 0.000 0.936 472 T HN 1.045 nan 8.240 nan 0.000 0.503 473 A N 4.057 126.625 122.820 -0.419 0.000 2.654 473 A HA 0.548 4.868 4.320 0.000 0.000 0.345 473 A C -0.307 176.812 177.584 -0.775 0.000 1.368 473 A CA -0.894 50.295 52.037 -1.412 0.000 0.895 473 A CB -0.474 17.900 19.000 -1.043 0.000 1.143 473 A HN 0.856 nan 8.150 nan 0.000 0.490 474 Y N 0.803 120.749 120.300 -0.590 0.000 2.304 474 Y HA 0.706 5.256 4.550 0.000 0.000 0.328 474 Y C 0.408 176.406 175.900 0.163 0.000 1.123 474 Y CA -0.671 57.372 58.100 -0.095 0.000 1.218 474 Y CB 0.993 39.453 38.460 0.000 0.000 1.207 474 Y HN 0.387 nan 8.280 nan 0.000 0.495 475 S N 1.411 117.265 115.700 0.257 0.000 2.540 475 S HA 0.246 4.716 4.470 0.000 0.000 0.275 475 S C -0.320 174.433 174.600 0.254 0.000 1.123 475 S CA -0.799 57.620 58.200 0.366 0.000 0.907 475 S CB 1.429 64.776 63.200 0.244 0.000 1.081 475 S HN 0.780 nan 8.310 nan 0.000 0.476 476 D N 1.987 122.542 120.400 0.258 0.000 2.378 476 D HA 0.170 4.810 4.640 0.000 0.000 0.227 476 D C 0.166 176.181 176.300 -0.474 0.000 1.012 476 D CA 0.808 54.706 54.000 -0.170 0.000 0.905 476 D CB -0.064 40.497 40.800 -0.399 0.000 0.895 476 D HN 0.569 nan 8.370 nan 0.000 0.532 477 F N -0.401 119.552 119.950 0.005 0.000 2.798 477 F HA 0.320 4.847 4.527 -0.000 0.000 0.328 477 F C 0.422 176.196 175.800 -0.044 0.000 1.098 477 F CA -0.422 57.556 58.000 -0.037 0.000 1.172 477 F CB 0.756 39.700 39.000 -0.093 0.000 1.072 477 F HN -0.323 nan 8.300 nan 0.000 0.555 478 E N -0.589 119.678 120.200 0.112 0.000 2.416 478 E HA 0.314 4.664 4.350 0.000 0.000 0.273 478 E C -1.372 175.257 176.600 0.049 0.000 0.935 478 E CA -0.912 55.525 56.400 0.062 0.000 0.784 478 E CB 0.923 30.644 29.700 0.034 0.000 1.301 478 E HN -0.200 nan 8.360 nan 0.000 0.454 479 D N 1.056 121.479 120.400 0.039 0.000 2.458 479 D HA 0.054 4.694 4.640 0.000 0.000 0.243 479 D C -0.090 176.232 176.300 0.037 0.000 1.146 479 D CA 0.313 54.336 54.000 0.038 0.000 0.877 479 D CB 0.559 41.380 40.800 0.034 0.000 1.176 479 D HN 0.317 nan 8.370 nan 0.000 0.461 480 T N 0.400 114.983 114.554 0.049 0.000 2.932 480 T HA 0.298 4.648 4.350 0.000 0.000 0.312 480 T C -0.117 174.594 174.700 0.017 0.000 1.071 480 T CA -0.297 61.828 62.100 0.041 0.000 1.128 480 T CB 0.397 69.312 68.868 0.078 0.000 0.984 480 T HN 0.065 nan 8.240 nan 0.000 0.549 481 V N 3.750 123.648 119.914 -0.026 0.000 3.114 481 V HA 0.663 4.783 4.120 0.000 0.000 0.308 481 V C -0.656 175.381 176.094 -0.096 0.000 1.168 481 V CA -0.792 61.474 62.300 -0.058 0.000 1.015 481 V CB 2.652 34.450 31.823 -0.042 0.000 1.050 481 V HN 0.923 nan 8.190 nan 0.000 0.433 482 V N 2.442 122.185 119.914 -0.286 0.000 2.604 482 V HA 0.730 4.851 4.120 0.000 0.000 0.305 482 V C -0.098 175.652 176.094 -0.572 0.000 1.043 482 V CA -0.410 61.661 62.300 -0.382 0.000 0.888 482 V CB 2.247 33.786 31.823 -0.473 0.000 0.995 482 V HN 1.004 nan 8.190 nan 0.000 0.429 483 S N 2.349 117.860 115.700 -0.315 0.000 2.621 483 S HA 0.861 5.331 4.470 0.000 0.000 0.302 483 S C -0.558 173.988 174.600 -0.090 0.000 1.093 483 S CA -0.594 57.349 58.200 -0.429 0.000 1.017 483 S CB 2.142 64.684 63.200 -1.098 0.000 1.077 483 S HN 0.799 nan 8.310 nan 0.000 0.517 484 T N 1.113 115.732 114.554 0.107 0.000 3.578 484 T HA 0.474 4.824 4.350 0.000 0.000 0.343 484 T C -1.791 173.232 174.700 0.539 0.000 1.126 484 T CA -0.435 61.904 62.100 0.399 0.000 1.092 484 T CB 1.121 70.362 68.868 0.623 0.000 1.160 484 T HN 1.151 nan 8.240 nan 0.000 0.469 485 V N 3.969 124.118 119.914 0.392 0.000 2.735 485 V HA 1.024 5.144 4.120 0.000 0.000 0.310 485 V C -0.630 175.457 176.094 -0.011 0.000 1.061 485 V CA -0.087 62.378 62.300 0.275 0.000 0.913 485 V CB 1.508 33.533 31.823 0.337 0.000 1.005 485 V HN 1.198 nan 8.190 nan 0.000 0.428 486 A N 4.254 126.992 122.820 -0.137 0.000 2.530 486 A HA 0.700 5.020 4.320 0.000 0.000 0.288 486 A C 0.623 178.250 177.584 0.071 0.000 1.172 486 A CA 0.114 52.078 52.037 -0.121 0.000 0.733 486 A CB 1.516 20.244 19.000 -0.452 0.000 1.320 486 A HN 1.203 nan 8.150 nan 0.000 0.419 487 V N 1.264 121.251 119.914 0.121 0.000 2.568 487 V HA -0.223 3.897 4.120 0.000 0.000 0.253 487 V C 2.116 178.290 176.094 0.133 0.000 1.072 487 V CA 2.601 64.971 62.300 0.117 0.000 1.084 487 V CB -1.116 30.779 31.823 0.120 0.000 0.676 487 V HN 1.005 nan 8.190 nan 0.000 0.469 488 D N 0.490 121.000 120.400 0.182 0.000 2.309 488 D HA 0.011 4.651 4.640 0.000 0.000 0.212 488 D C 1.722 178.127 176.300 0.176 0.000 0.968 488 D CA 1.341 55.485 54.000 0.240 0.000 0.882 488 D CB -0.136 40.892 40.800 0.380 0.000 0.918 488 D HN 0.527 nan 8.370 nan 0.000 0.503 489 G N -1.045 107.829 108.800 0.124 0.000 2.232 489 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 489 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 489 G C 0.051 174.839 174.900 -0.187 0.000 0.996 489 G CA 0.045 45.150 45.100 0.008 0.000 0.626 489 G HN 0.386 nan 8.290 nan 0.000 0.509 490 Y N -0.376 119.871 120.300 -0.087 0.000 2.379 490 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 490 Y C 0.186 175.896 175.900 -0.318 0.000 1.238 490 Y CA 0.170 58.081 58.100 -0.314 0.000 1.405 490 Y CB 0.698 38.933 38.460 -0.375 0.000 1.310 490 Y HN 0.205 nan 8.280 nan 0.000 0.569 491 F N 3.558 123.165 119.950 -0.571 0.000 2.828 491 F HA 0.440 4.967 4.527 0.000 0.000 0.355 491 F C -2.029 173.548 175.800 -0.370 0.000 1.200 491 F CA -1.423 56.332 58.000 -0.408 0.000 1.062 491 F CB 0.069 38.821 39.000 -0.413 0.000 1.351 491 F HN 0.355 nan 8.300 nan 0.000 0.504 492 Y N 5.504 125.655 120.300 -0.248 0.000 2.457 492 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 492 Y C -0.005 175.659 175.900 -0.393 0.000 1.119 492 Y CA -1.195 56.746 58.100 -0.266 0.000 1.143 492 Y CB 1.729 40.158 38.460 -0.052 0.000 1.230 492 Y HN 0.297 nan 8.280 nan 0.000 0.469 493 I N 3.166 123.675 120.570 -0.101 0.000 2.530 493 I HA 0.490 4.660 4.170 0.000 0.000 0.297 493 I C -0.998 175.157 176.117 0.062 0.000 1.011 493 I CA -0.785 60.434 61.300 -0.136 0.000 1.107 493 I CB 1.412 39.349 38.000 -0.105 0.000 1.285 493 I HN 0.522 nan 8.210 nan 0.000 0.436 494 F N 2.699 122.636 119.950 -0.022 0.000 2.662 494 F HA 0.568 5.095 4.527 0.000 0.000 0.312 494 F C -1.095 174.697 175.800 -0.013 0.000 1.113 494 F CA -1.084 56.889 58.000 -0.045 0.000 0.951 494 F CB 1.198 40.136 39.000 -0.103 0.000 1.344 494 F HN 0.248 nan 8.300 nan 0.000 0.462 495 N N 1.583 120.393 118.700 0.183 0.000 2.424 495 N HA 0.467 5.207 4.740 0.000 0.000 0.271 495 N C -2.286 173.318 175.510 0.157 0.000 0.985 495 N CA -2.731 50.383 53.050 0.106 0.000 0.921 495 N CB 1.992 40.512 38.487 0.055 0.000 1.149 495 N HN 0.279 nan 8.380 nan 0.000 0.492 496 P HA -0.109 nan 4.420 nan 0.000 0.218 496 P C 0.923 178.231 177.300 0.013 0.000 1.148 496 P CA 1.319 64.502 63.100 0.137 0.000 0.822 496 P CB 0.403 32.296 31.700 0.321 0.000 0.784 497 K N -0.984 119.446 120.400 0.051 0.000 2.127 497 K HA -0.204 4.116 4.320 0.000 0.000 0.212 497 K C 0.262 176.842 176.600 -0.034 0.000 1.050 497 K CA 1.790 58.091 56.287 0.023 0.000 0.929 497 K CB -0.352 32.164 32.500 0.027 0.000 0.715 497 K HN 0.184 nan 8.250 nan 0.000 0.457 498 D N -1.783 118.579 120.400 -0.062 0.000 2.491 498 D HA 0.119 4.759 4.640 0.000 0.000 0.232 498 D C 0.485 176.705 176.300 -0.134 0.000 1.334 498 D CA -0.171 53.761 54.000 -0.113 0.000 0.909 498 D CB 0.132 40.887 40.800 -0.076 0.000 1.513 498 D HN -0.095 nan 8.370 nan 0.000 0.514 499 I N 1.689 122.118 120.570 -0.235 0.000 2.113 499 I HA -0.309 3.861 4.170 0.000 0.000 0.242 499 I C 2.564 178.523 176.117 -0.263 0.000 1.064 499 I CA 1.680 62.806 61.300 -0.290 0.000 1.320 499 I CB -0.300 37.351 38.000 -0.582 0.000 1.028 499 I HN 0.497 nan 8.210 nan 0.000 0.406 500 A N 0.124 122.787 122.820 -0.262 0.000 1.958 500 A HA -0.254 4.066 4.320 0.000 0.000 0.221 500 A C 2.251 179.734 177.584 -0.168 0.000 1.178 500 A CA 2.744 54.645 52.037 -0.225 0.000 0.642 500 A CB -1.055 17.831 19.000 -0.190 0.000 0.816 500 A HN 0.498 nan 8.150 nan 0.000 0.453 501 T N -1.283 113.196 114.554 -0.125 0.000 3.060 501 T HA 0.097 4.447 4.350 0.000 0.000 0.249 501 T C 1.479 176.141 174.700 -0.064 0.000 1.079 501 T CA 1.223 63.271 62.100 -0.087 0.000 1.013 501 T CB 0.071 68.900 68.868 -0.065 0.000 0.975 501 T HN 0.772 nan 8.240 nan 0.000 0.518 502 T N -1.818 112.700 114.554 -0.060 0.000 2.975 502 T HA 0.293 4.643 4.350 0.000 0.000 0.257 502 T C 0.611 175.313 174.700 0.004 0.000 1.003 502 T CA -0.390 61.704 62.100 -0.011 0.000 0.932 502 T CB 0.019 68.902 68.868 0.026 0.000 1.087 502 T HN 0.054 nan 8.240 nan 0.000 0.512 503 K N 2.722 123.086 120.400 -0.060 0.000 2.440 503 K HA 0.088 4.408 4.320 0.000 0.000 0.275 503 K C -0.874 175.688 176.600 -0.064 0.000 1.082 503 K CA 0.661 56.886 56.287 -0.105 0.000 1.135 503 K CB -0.068 32.234 32.500 -0.330 0.000 0.864 503 K HN 0.222 nan 8.250 nan 0.000 0.479 504 T N 3.075 117.644 114.554 0.025 0.000 2.824 504 T HA 0.185 4.535 4.350 0.000 0.000 0.282 504 T C -0.706 174.075 174.700 0.135 0.000 0.993 504 T CA -0.612 61.521 62.100 0.055 0.000 0.967 504 T CB 1.657 70.553 68.868 0.047 0.000 0.960 504 T HN 0.384 nan 8.240 nan 0.000 0.441 505 T N 3.046 117.694 114.554 0.158 0.000 2.733 505 T HA 0.230 4.580 4.350 0.000 0.000 0.294 505 T C 1.501 176.235 174.700 0.058 0.000 0.956 505 T CA -0.457 61.758 62.100 0.191 0.000 0.987 505 T CB 1.158 70.171 68.868 0.240 0.000 0.920 505 T HN 0.330 nan 8.240 nan 0.000 0.470 506 V N 2.725 122.601 119.914 -0.062 0.000 2.379 506 V HA 0.070 4.190 4.120 0.000 0.000 0.245 506 V C 1.205 177.351 176.094 0.086 0.000 1.044 506 V CA 1.556 63.858 62.300 0.002 0.000 1.036 506 V CB 0.025 31.807 31.823 -0.069 0.000 0.664 506 V HN 1.009 nan 8.190 nan 0.000 0.453 507 S N -0.999 114.709 115.700 0.014 0.000 2.686 507 S HA 0.449 4.919 4.470 0.000 0.000 0.273 507 S C -1.102 173.295 174.600 -0.339 0.000 1.060 507 S CA -0.866 57.304 58.200 -0.050 0.000 0.845 507 S CB 1.371 64.636 63.200 0.108 0.000 1.086 507 S HN 0.424 nan 8.310 nan 0.000 0.461 508 R N 1.870 122.132 120.500 -0.397 0.000 2.532 508 R HA 0.695 5.035 4.340 0.000 0.000 0.297 508 R C -1.313 174.735 176.300 -0.419 0.000 0.984 508 R CA -0.691 55.037 56.100 -0.620 0.000 0.884 508 R CB 0.744 30.621 30.300 -0.705 0.000 1.182 508 R HN 0.586 nan 8.270 nan 0.000 0.442 509 F N 1.931 121.827 119.950 -0.089 0.000 2.348 509 F HA 0.392 4.919 4.527 0.000 0.000 0.308 509 F C 1.242 176.998 175.800 -0.075 0.000 1.175 509 F CA -1.258 56.708 58.000 -0.057 0.000 1.080 509 F CB 0.794 39.774 39.000 -0.032 0.000 1.341 509 F HN 0.411 nan 8.300 nan 0.000 0.518 510 R N 0.334 120.939 120.500 0.175 0.000 2.404 510 R HA 0.239 4.579 4.340 0.000 0.000 0.236 510 R C 0.240 176.583 176.300 0.072 0.000 1.044 510 R CA 0.346 56.490 56.100 0.073 0.000 1.133 510 R CB -0.693 29.631 30.300 0.040 0.000 1.142 510 R HN 0.874 nan 8.270 nan 0.000 0.512 511 G N 0.874 109.749 108.800 0.124 0.000 2.422 511 G HA2 -0.292 3.668 3.960 0.000 0.000 0.290 511 G HA3 -0.292 3.668 3.960 0.000 0.000 0.290 511 G C 0.052 174.989 174.900 0.061 0.000 1.059 511 G CA 0.285 45.445 45.100 0.101 0.000 1.242 511 G HN 0.358 nan 8.290 nan 0.000 0.520 512 S N -0.549 115.183 115.700 0.053 0.000 2.598 512 S HA 0.251 4.721 4.470 0.000 0.000 0.256 512 S C 1.623 176.214 174.600 -0.015 0.000 1.350 512 S CA 0.313 58.510 58.200 -0.005 0.000 0.984 512 S CB 0.349 63.522 63.200 -0.046 0.000 0.930 512 S HN 0.505 nan 8.310 nan 0.000 0.577 513 N N -0.155 118.515 118.700 -0.051 0.000 2.392 513 N HA 0.209 4.949 4.740 0.000 0.000 0.177 513 N C -0.631 174.822 175.510 -0.095 0.000 1.066 513 N CA 0.214 53.210 53.050 -0.090 0.000 0.895 513 N CB -0.168 38.254 38.487 -0.108 0.000 0.988 513 N HN 0.397 nan 8.380 nan 0.000 0.457 514 L N 0.469 121.648 121.223 -0.074 0.000 2.482 514 L HA 0.454 4.794 4.340 0.000 0.000 0.269 514 L C -1.582 175.248 176.870 -0.066 0.000 0.967 514 L CA -0.611 54.187 54.840 -0.070 0.000 0.851 514 L CB 1.888 43.890 42.059 -0.094 0.000 1.242 514 L HN -0.303 nan 8.230 nan 0.000 0.404 515 V N 7.030 126.925 119.914 -0.031 0.000 2.380 515 V HA 0.440 4.560 4.120 0.000 0.000 0.268 515 V C -2.229 173.868 176.094 0.005 0.000 1.008 515 V CA -0.937 61.331 62.300 -0.054 0.000 0.823 515 V CB 1.323 33.126 31.823 -0.034 0.000 1.053 515 V HN 0.666 nan 8.190 nan 0.000 0.446 516 P HA 0.355 nan 4.420 nan 0.000 0.280 516 P C -0.655 176.713 177.300 0.113 0.000 1.244 516 P CA -0.004 63.143 63.100 0.077 0.000 0.784 516 P CB 1.960 33.672 31.700 0.020 0.000 0.913 517 V N 2.456 122.484 119.914 0.189 0.000 2.709 517 V HA 0.785 4.905 4.120 0.000 0.000 0.308 517 V C -0.564 175.714 176.094 0.307 0.000 1.062 517 V CA -0.990 61.443 62.300 0.222 0.000 0.901 517 V CB 1.859 33.768 31.823 0.144 0.000 1.003 517 V HN 0.440 nan 8.190 nan 0.000 0.425 518 V N 2.470 122.594 119.914 0.350 0.000 3.040 518 V HA 0.673 4.793 4.120 0.000 0.000 0.312 518 V C -1.050 175.317 176.094 0.455 0.000 1.115 518 V CA -0.919 61.608 62.300 0.379 0.000 0.998 518 V CB 1.722 33.728 31.823 0.305 0.000 1.042 518 V HN 1.139 nan 8.190 nan 0.000 0.433 519 Y N 2.330 122.785 120.300 0.260 0.000 2.328 519 Y HA 0.659 5.209 4.550 0.000 0.000 0.337 519 Y C -0.042 175.841 175.900 -0.029 0.000 1.008 519 Y CA -0.885 57.256 58.100 0.067 0.000 1.129 519 Y CB 1.344 39.779 38.460 -0.042 0.000 1.185 519 Y HN 1.038 nan 8.280 nan 0.000 0.476 520 C N 10.877 129.818 119.300 -0.599 0.000 2.258 520 C HA 0.451 4.911 4.460 0.000 0.000 0.321 520 C C -1.441 173.017 174.990 -0.887 0.000 1.168 520 C CA -2.201 56.501 59.018 -0.527 0.000 1.531 520 C CB -0.126 27.423 27.740 -0.318 0.000 2.095 520 C HN 0.828 nan 8.230 nan 0.000 0.449 521 P HA -0.096 nan 4.420 nan 0.000 0.225 521 P C 1.103 177.857 177.300 -0.909 0.000 1.156 521 P CA 1.343 63.887 63.100 -0.927 0.000 0.787 521 P CB 0.150 31.570 31.700 -0.466 0.000 0.802 522 Q N -0.007 119.363 119.800 -0.716 0.000 2.297 522 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 522 Q C 1.903 177.507 176.000 -0.660 0.000 0.962 522 Q CA 0.998 56.401 55.803 -0.668 0.000 0.879 522 Q CB -0.258 28.157 28.738 -0.538 0.000 0.947 522 Q HN 0.452 nan 8.270 nan 0.000 0.462 523 I N -6.038 114.186 120.570 -0.577 0.000 4.025 523 I HA 0.151 4.321 4.170 0.000 0.000 0.336 523 I C -0.452 175.620 176.117 -0.076 0.000 1.390 523 I CA -0.522 60.596 61.300 -0.303 0.000 1.099 523 I CB 0.082 37.969 38.000 -0.188 0.000 1.049 523 I HN -0.020 nan 8.210 nan 0.000 0.394 524 Y N 0.846 120.977 120.300 -0.281 0.000 4.324 524 Y HA -0.277 4.273 4.550 0.000 0.000 0.224 524 Y C 0.398 176.191 175.900 -0.177 0.000 1.113 524 Y CA 0.613 58.603 58.100 -0.183 0.000 1.887 524 Y CB -2.229 36.305 38.460 0.123 0.000 1.602 524 Y HN 0.466 nan 8.280 nan 0.000 0.654 525 S N -1.515 114.019 115.700 -0.277 0.000 2.578 525 S HA 0.646 5.116 4.470 0.000 0.000 0.301 525 S C -0.664 173.858 174.600 -0.130 0.000 1.091 525 S CA -0.937 57.200 58.200 -0.105 0.000 1.032 525 S CB 1.241 64.432 63.200 -0.015 0.000 1.064 525 S HN 0.170 nan 8.310 nan 0.000 0.508 526 Y N 0.941 121.385 120.300 0.240 0.000 2.309 526 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 526 Y C 0.233 176.329 175.900 0.327 0.000 1.172 526 Y CA -0.331 57.956 58.100 0.312 0.000 1.280 526 Y CB 0.541 39.219 38.460 0.364 0.000 1.234 526 Y HN 0.429 nan 8.280 nan 0.000 0.512 527 I N 4.908 125.755 120.570 0.461 0.000 2.389 527 I HA 0.300 4.470 4.170 0.000 0.000 0.288 527 I C -1.029 175.308 176.117 0.367 0.000 0.999 527 I CA -0.709 60.804 61.300 0.354 0.000 1.129 527 I CB 0.747 38.844 38.000 0.162 0.000 1.288 527 I HN 0.582 nan 8.210 nan 0.000 0.444 528 Y N 3.483 123.800 120.300 0.028 0.000 2.655 528 Y HA 0.753 5.303 4.550 0.000 0.000 0.336 528 Y C -0.385 175.426 175.900 -0.148 0.000 1.154 528 Y CA -1.155 56.891 58.100 -0.088 0.000 1.055 528 Y CB 1.145 39.461 38.460 -0.240 0.000 1.295 528 Y HN 0.474 nan 8.280 nan 0.000 0.465 529 S N -0.119 115.430 115.700 -0.252 0.000 2.722 529 S HA 0.465 4.935 4.470 0.000 0.000 0.292 529 S C -0.426 173.817 174.600 -0.593 0.000 1.135 529 S CA -0.263 57.695 58.200 -0.402 0.000 1.003 529 S CB 1.405 64.437 63.200 -0.279 0.000 1.067 529 S HN 0.835 nan 8.310 nan 0.000 0.546 530 D N 0.946 120.932 120.400 -0.690 0.000 2.124 530 D HA 0.245 4.885 4.640 0.000 0.000 0.286 530 D C 1.742 177.526 176.300 -0.859 0.000 1.130 530 D CA 0.400 53.686 54.000 -1.191 0.000 1.031 530 D CB -1.088 39.345 40.800 -0.612 0.000 1.148 530 D HN 0.634 nan 8.370 nan 0.000 0.489 531 G N -0.409 108.068 108.800 -0.539 0.000 2.424 531 G HA2 0.124 4.084 3.960 0.000 0.000 0.214 531 G HA3 0.124 4.084 3.960 0.000 0.000 0.214 531 G C 1.210 175.984 174.900 -0.209 0.000 1.202 531 G CA 1.829 46.772 45.100 -0.260 0.000 0.793 531 G HN 0.658 nan 8.290 nan 0.000 0.534 532 A N 0.455 123.164 122.820 -0.185 0.000 3.702 532 A HA 0.459 4.779 4.320 0.000 0.000 0.175 532 A C 1.670 179.162 177.584 -0.153 0.000 1.741 532 A CA 1.498 53.452 52.037 -0.138 0.000 0.912 532 A CB -0.367 18.570 19.000 -0.105 0.000 1.154 532 A HN 0.725 nan 8.150 nan 0.000 0.420 533 S N -0.170 115.445 115.700 -0.141 0.000 2.592 533 S HA 0.456 4.926 4.470 0.000 0.000 0.243 533 S C -0.244 174.266 174.600 -0.149 0.000 1.160 533 S CA 0.231 58.347 58.200 -0.141 0.000 1.145 533 S CB -0.344 62.782 63.200 -0.123 0.000 0.909 533 S HN 1.184 nan 8.310 nan 0.000 0.487 534 S N 1.188 116.782 115.700 -0.177 0.000 2.672 534 S HA 0.623 5.093 4.470 0.000 0.000 0.291 534 S C -0.486 173.969 174.600 -0.241 0.000 1.145 534 S CA -0.791 57.302 58.200 -0.179 0.000 1.013 534 S CB 0.810 63.920 63.200 -0.151 0.000 1.017 534 S HN 0.409 nan 8.310 nan 0.000 0.487 535 L N 4.211 125.309 121.223 -0.209 0.000 2.426 535 L HA 0.532 4.872 4.340 0.000 0.000 0.271 535 L C 0.698 177.398 176.870 -0.284 0.000 1.169 535 L CA -0.237 54.456 54.840 -0.245 0.000 0.836 535 L CB 0.481 42.453 42.059 -0.145 0.000 1.112 535 L HN 0.678 nan 8.230 nan 0.000 0.465 536 R N 2.219 122.441 120.500 -0.463 0.000 2.740 536 R HA 0.772 5.112 4.340 0.000 0.000 0.273 536 R C -1.324 174.844 176.300 -0.221 0.000 0.998 536 R CA -0.933 54.933 56.100 -0.390 0.000 0.900 536 R CB 2.060 31.995 30.300 -0.607 0.000 1.223 536 R HN 0.629 nan 8.270 nan 0.000 0.466 537 A N 1.138 124.006 122.820 0.080 0.000 2.350 537 A HA 0.661 4.981 4.320 0.000 0.000 0.324 537 A C -1.153 176.664 177.584 0.388 0.000 1.118 537 A CA -0.735 51.451 52.037 0.247 0.000 0.783 537 A CB 1.994 21.047 19.000 0.089 0.000 1.236 537 A HN 0.363 nan 8.150 nan 0.000 0.457 538 V N 3.938 124.144 119.914 0.486 0.000 2.525 538 V HA 0.570 4.690 4.120 0.000 0.000 0.299 538 V C -2.725 173.508 176.094 0.232 0.000 1.034 538 V CA -2.261 60.258 62.300 0.365 0.000 0.863 538 V CB 2.336 34.416 31.823 0.430 0.000 0.999 538 V HN 0.773 nan 8.190 nan 0.000 0.423 539 P HA 0.163 nan 4.420 nan 0.000 0.268 539 P C 0.689 178.017 177.300 0.047 0.000 1.205 539 P CA 0.122 63.228 63.100 0.010 0.000 0.771 539 P CB 0.811 32.399 31.700 -0.187 0.000 0.858 540 S N 3.166 118.910 115.700 0.074 0.000 2.453 540 S HA -0.146 4.324 4.470 0.000 0.000 0.231 540 S C 1.247 175.871 174.600 0.039 0.000 1.005 540 S CA 0.497 58.749 58.200 0.087 0.000 0.949 540 S CB -0.608 62.593 63.200 0.003 0.000 0.774 540 S HN 0.544 nan 8.310 nan 0.000 0.510 541 R N 0.929 121.422 120.500 -0.012 0.000 2.334 541 R HA 0.582 4.922 4.340 0.000 0.000 0.216 541 R C 0.503 176.766 176.300 -0.062 0.000 0.905 541 R CA 0.480 56.563 56.100 -0.028 0.000 1.064 541 R CB 0.119 30.395 30.300 -0.041 0.000 1.046 541 R HN 0.322 nan 8.270 nan 0.000 0.508 542 A N 0.938 123.662 122.820 -0.159 0.000 3.370 542 A HA 0.630 4.950 4.320 0.000 0.000 0.295 542 A C 0.870 178.205 177.584 -0.414 0.000 1.030 542 A CA -0.269 51.533 52.037 -0.392 0.000 0.883 542 A CB 0.669 19.204 19.000 -0.776 0.000 1.191 542 A HN 0.235 nan 8.150 nan 0.000 0.507 543 A N 0.294 123.068 122.820 -0.076 0.000 2.148 543 A HA -0.081 4.239 4.320 0.000 0.000 0.222 543 A C 1.600 179.228 177.584 0.073 0.000 1.161 543 A CA 2.088 54.142 52.037 0.027 0.000 0.662 543 A CB -1.005 18.043 19.000 0.080 0.000 0.799 543 A HN 1.503 nan 8.150 nan 0.000 0.466 544 F N -1.623 118.364 119.950 0.061 0.000 2.416 544 F HA 0.455 4.982 4.527 0.000 0.000 0.296 544 F C 1.479 177.315 175.800 0.058 0.000 1.099 544 F CA 0.157 58.189 58.000 0.054 0.000 1.427 544 F CB -0.460 38.557 39.000 0.029 0.000 1.079 544 F HN 0.116 nan 8.300 nan 0.000 0.536 545 A N 2.252 124.783 122.820 -0.482 0.000 3.135 545 A HA 0.480 4.800 4.320 0.000 0.000 0.253 545 A C 0.061 177.662 177.584 0.027 0.000 1.638 545 A CA -0.441 51.451 52.037 -0.242 0.000 1.295 545 A CB -1.641 17.148 19.000 -0.352 0.000 1.106 545 A HN 0.151 nan 8.150 nan 0.000 0.648 546 V N 2.545 122.505 119.914 0.078 0.000 2.485 546 V HA 0.048 4.168 4.120 0.000 0.000 0.287 546 V C 0.302 176.445 176.094 0.081 0.000 1.022 546 V CA 0.142 62.558 62.300 0.193 0.000 1.067 546 V CB -0.440 31.511 31.823 0.214 0.000 0.967 546 V HN 0.655 nan 8.190 nan 0.000 0.479 547 H N 5.449 124.560 119.070 0.067 0.000 2.541 547 H HA 0.325 4.881 4.556 0.000 0.000 0.316 547 H C -2.496 172.833 175.328 0.002 0.000 1.043 547 H CA -2.093 53.972 56.048 0.029 0.000 1.232 547 H CB 1.924 31.697 29.762 0.018 0.000 1.406 547 H HN 0.462 nan 8.280 nan 0.000 0.469 548 P HA -0.039 nan 4.420 nan 0.000 0.271 548 P C 0.203 177.511 177.300 0.014 0.000 1.216 548 P CA -0.266 62.835 63.100 0.003 0.000 0.771 548 P CB 1.205 32.897 31.700 -0.012 0.000 0.864 549 L N 3.641 124.849 121.223 -0.026 0.000 2.379 549 L HA 0.243 4.583 4.340 0.000 0.000 0.190 549 L C 0.650 177.510 176.870 -0.015 0.000 1.111 549 L CA 1.061 55.893 54.840 -0.013 0.000 0.820 549 L CB -0.214 41.830 42.059 -0.026 0.000 1.046 549 L HN 0.133 nan 8.230 nan 0.000 0.485 550 V N -1.181 118.708 119.914 -0.042 0.000 3.007 550 V HA 0.701 4.821 4.120 0.000 0.000 0.311 550 V C -1.142 174.906 176.094 -0.076 0.000 1.120 550 V CA -0.433 61.843 62.300 -0.040 0.000 0.980 550 V CB 2.223 34.021 31.823 -0.042 0.000 1.033 550 V HN 0.344 nan 8.190 nan 0.000 0.429 551 S N 3.999 119.653 115.700 -0.078 0.000 2.605 551 S HA 0.688 5.158 4.470 0.000 0.000 0.279 551 S C -0.730 173.800 174.600 -0.116 0.000 1.166 551 S CA -0.873 57.265 58.200 -0.102 0.000 0.975 551 S CB 2.030 65.180 63.200 -0.084 0.000 1.111 551 S HN 0.723 nan 8.310 nan 0.000 0.465 552 R N 2.665 123.071 120.500 -0.157 0.000 2.350 552 R HA 0.484 4.824 4.340 0.000 0.000 0.116 552 R C 0.878 177.086 176.300 -0.152 0.000 1.612 552 R CA 0.120 56.100 56.100 -0.200 0.000 1.379 552 R CB -0.074 30.006 30.300 -0.365 0.000 1.174 552 R HN 0.788 nan 8.270 nan 0.000 0.442 553 E N 0.500 120.604 120.200 -0.161 0.000 2.576 553 E HA 0.099 4.449 4.350 0.000 0.000 0.214 553 E C -0.590 175.948 176.600 -0.102 0.000 0.859 553 E CA 0.020 56.349 56.400 -0.117 0.000 1.399 553 E CB 1.155 30.788 29.700 -0.112 0.000 1.374 553 E HN 0.313 nan 8.360 nan 0.000 0.718 554 T N 0.802 115.287 114.554 -0.114 0.000 2.886 554 T HA 0.332 4.682 4.350 0.000 0.000 0.292 554 T C 0.030 174.671 174.700 -0.098 0.000 1.012 554 T CA -0.500 61.544 62.100 -0.094 0.000 0.982 554 T CB 1.364 70.183 68.868 -0.082 0.000 1.018 554 T HN 0.113 nan 8.240 nan 0.000 0.451 555 T N 1.888 116.390 114.554 -0.087 0.000 2.609 555 T HA 0.054 4.404 4.350 0.000 0.000 0.257 555 T C 0.648 175.290 174.700 -0.095 0.000 1.032 555 T CA -0.309 61.735 62.100 -0.094 0.000 1.244 555 T CB -1.094 67.727 68.868 -0.079 0.000 1.003 555 T HN 0.629 nan 8.240 nan 0.000 0.507 556 I N 4.275 124.777 120.570 -0.114 0.000 2.742 556 I HA -0.042 4.128 4.170 0.000 0.000 0.287 556 I C 1.593 177.649 176.117 -0.101 0.000 1.186 556 I CA 0.077 61.311 61.300 -0.110 0.000 1.417 556 I CB 0.361 38.283 38.000 -0.130 0.000 1.377 556 I HN 0.785 nan 8.210 nan 0.000 0.556 557 T N 4.367 118.869 114.554 -0.087 0.000 3.044 557 T HA 0.365 4.715 4.350 0.000 0.000 0.255 557 T C 0.471 175.097 174.700 -0.122 0.000 1.073 557 T CA 0.306 62.350 62.100 -0.094 0.000 1.125 557 T CB 0.358 69.181 68.868 -0.074 0.000 0.908 557 T HN 0.749 nan 8.240 nan 0.000 0.480 558 A N 0.751 123.504 122.820 -0.111 0.000 2.597 558 A HA 0.755 5.075 4.320 0.000 0.000 0.292 558 A C -1.991 175.546 177.584 -0.078 0.000 1.057 558 A CA -0.954 51.001 52.037 -0.136 0.000 0.674 558 A CB 1.008 19.881 19.000 -0.212 0.000 1.278 558 A HN 0.453 nan 8.150 nan 0.000 0.416 559 I N -0.007 120.539 120.570 -0.040 0.000 2.722 559 I HA 0.777 4.947 4.170 0.000 0.000 0.292 559 I C -0.457 175.715 176.117 0.091 0.000 1.267 559 I CA -0.363 60.947 61.300 0.016 0.000 1.036 559 I CB 2.101 40.118 38.000 0.030 0.000 1.281 559 I HN 1.141 nan 8.210 nan 0.000 0.423 560 G N 6.135 114.995 108.800 0.101 0.000 2.482 560 G HA2 0.724 4.684 3.960 0.000 0.000 0.317 560 G HA3 0.724 4.684 3.960 0.000 0.000 0.317 560 G C -0.987 174.137 174.900 0.374 0.000 1.241 560 G CA -0.520 44.705 45.100 0.208 0.000 0.967 560 G HN 0.967 nan 8.290 nan 0.000 0.482 561 V N -1.468 118.707 119.914 0.435 0.000 3.156 561 V HA 0.955 5.075 4.120 0.000 0.000 0.310 561 V C -0.160 176.001 176.094 0.111 0.000 1.234 561 V CA -0.916 61.553 62.300 0.281 0.000 1.065 561 V CB 1.327 33.193 31.823 0.072 0.000 1.088 561 V HN 1.067 nan 8.190 nan 0.000 0.451 562 S N -1.068 114.402 115.700 -0.384 0.000 2.595 562 S HA 0.596 5.066 4.470 0.000 0.000 0.281 562 S C 0.344 174.645 174.600 -0.499 0.000 1.117 562 S CA -0.662 57.197 58.200 -0.569 0.000 0.873 562 S CB 2.240 64.614 63.200 -1.378 0.000 1.108 562 S HN 0.791 nan 8.310 nan 0.000 0.477 563 R N 1.753 122.054 120.500 -0.331 0.000 2.235 563 R HA 0.283 4.623 4.340 0.000 0.000 0.213 563 R C 1.432 177.480 176.300 -0.419 0.000 1.059 563 R CA 1.012 56.944 56.100 -0.280 0.000 0.997 563 R CB -0.332 29.893 30.300 -0.124 0.000 0.884 563 R HN 0.536 nan 8.270 nan 0.000 0.462 564 L N -0.160 120.739 121.223 -0.541 0.000 2.408 564 L HA 0.170 4.510 4.340 0.000 0.000 0.215 564 L C 0.703 177.176 176.870 -0.661 0.000 1.081 564 L CA 0.037 54.581 54.840 -0.494 0.000 0.840 564 L CB -0.024 41.871 42.059 -0.274 0.000 1.002 564 L HN 0.352 nan 8.230 nan 0.000 0.468 565 H N -2.539 115.998 119.070 -0.887 0.000 2.980 565 H HA 0.303 4.859 4.556 0.000 0.000 0.367 565 H C -2.715 171.974 175.328 -1.064 0.000 1.206 565 H CA -2.086 53.126 56.048 -1.394 0.000 1.126 565 H CB 1.734 30.421 29.762 -1.792 0.000 1.838 565 H HN -0.276 nan 8.280 nan 0.000 0.552 566 P HA 0.104 nan 4.420 nan 0.000 0.256 566 P C -0.030 177.101 177.300 -0.282 0.000 1.384 566 P CA -0.099 62.678 63.100 -0.539 0.000 0.879 566 P CB 0.134 31.553 31.700 -0.468 0.000 1.403 567 M N 0.383 119.909 119.600 -0.125 0.000 2.235 567 M HA 0.223 4.703 4.480 0.000 0.000 0.351 567 M C -0.002 176.430 176.300 0.220 0.000 1.178 567 M CA -0.495 54.853 55.300 0.081 0.000 1.143 567 M CB 1.383 34.053 32.600 0.116 0.000 1.530 567 M HN -0.281 nan 8.290 nan 0.000 0.461 568 V N 5.047 125.103 119.914 0.238 0.000 2.378 568 V HA 0.429 4.549 4.120 0.000 0.000 0.288 568 V C 0.118 176.343 176.094 0.219 0.000 1.016 568 V CA -0.697 61.757 62.300 0.256 0.000 0.840 568 V CB 1.484 33.374 31.823 0.111 0.000 0.994 568 V HN 0.721 nan 8.190 nan 0.000 0.431 569 L N 3.991 125.338 121.223 0.207 0.000 2.395 569 L HA 0.815 5.155 4.340 0.000 0.000 0.269 569 L C 0.391 177.219 176.870 -0.071 0.000 1.133 569 L CA -0.103 54.676 54.840 -0.102 0.000 0.812 569 L CB 1.415 43.195 42.059 -0.465 0.000 1.125 569 L HN 0.786 nan 8.230 nan 0.000 0.452 570 A N 1.865 124.617 122.820 -0.114 0.000 2.485 570 A HA 0.623 4.943 4.320 0.000 0.000 0.285 570 A C -0.403 177.123 177.584 -0.096 0.000 1.045 570 A CA -0.295 51.693 52.037 -0.081 0.000 0.792 570 A CB 1.177 20.141 19.000 -0.060 0.000 1.307 570 A HN 0.734 nan 8.150 nan 0.000 0.406 571 G N 1.325 110.081 108.800 -0.075 0.000 2.370 571 G HA2 0.531 4.491 3.960 0.000 0.000 0.317 571 G HA3 0.531 4.491 3.960 0.000 0.000 0.317 571 G C -0.048 174.828 174.900 -0.039 0.000 1.162 571 G CA -0.087 44.989 45.100 -0.040 0.000 0.922 571 G HN 0.689 nan 8.290 nan 0.000 0.454 572 S N 0.332 116.012 115.700 -0.034 0.000 2.681 572 S HA 0.497 4.967 4.470 0.000 0.000 0.270 572 S C 1.683 176.274 174.600 -0.015 0.000 1.209 572 S CA 0.120 58.292 58.200 -0.047 0.000 0.988 572 S CB 1.510 64.666 63.200 -0.073 0.000 1.006 572 S HN 0.885 nan 8.310 nan 0.000 0.558 573 A N 0.834 123.636 122.820 -0.031 0.000 2.167 573 A HA -0.026 4.294 4.320 0.000 0.000 0.214 573 A C 1.300 178.884 177.584 -0.001 0.000 1.151 573 A CA 1.150 53.177 52.037 -0.016 0.000 0.735 573 A CB -0.499 18.483 19.000 -0.030 0.000 0.802 573 A HN 0.802 nan 8.150 nan 0.000 0.467 574 D N -1.019 119.380 120.400 -0.002 0.000 2.336 574 D HA 0.234 4.874 4.640 0.000 0.000 0.229 574 D C 0.932 177.286 176.300 0.090 0.000 1.061 574 D CA 0.494 54.505 54.000 0.018 0.000 0.875 574 D CB -0.922 39.871 40.800 -0.012 0.000 0.904 574 D HN 0.697 nan 8.370 nan 0.000 0.525 575 G N 0.463 109.338 108.800 0.124 0.000 2.385 575 G HA2 -0.087 3.873 3.960 0.000 0.000 0.294 575 G HA3 -0.087 3.873 3.960 0.000 0.000 0.294 575 G C -0.113 174.952 174.900 0.275 0.000 1.070 575 G CA 0.289 45.541 45.100 0.253 0.000 1.172 575 G HN 0.996 nan 8.290 nan 0.000 0.516 576 S N 0.018 115.822 115.700 0.174 0.000 2.614 576 S HA 0.724 5.194 4.470 0.000 0.000 0.275 576 S C -0.441 174.172 174.600 0.022 0.000 1.161 576 S CA -1.065 57.202 58.200 0.112 0.000 0.969 576 S CB 2.315 65.537 63.200 0.037 0.000 1.059 576 S HN 0.818 nan 8.310 nan 0.000 0.482 577 L N 3.763 124.957 121.223 -0.048 0.000 2.292 577 L HA 0.549 4.889 4.340 0.000 0.000 0.284 577 L C -0.919 175.854 176.870 -0.162 0.000 1.065 577 L CA -0.838 53.879 54.840 -0.204 0.000 0.806 577 L CB 0.930 42.691 42.059 -0.496 0.000 1.175 577 L HN 0.662 nan 8.230 nan 0.000 0.431 578 I N 5.367 125.845 120.570 -0.154 0.000 2.433 578 I HA 0.383 4.553 4.170 0.000 0.000 0.292 578 I C 0.046 176.097 176.117 -0.110 0.000 1.001 578 I CA -0.405 60.828 61.300 -0.113 0.000 1.119 578 I CB 1.972 39.926 38.000 -0.077 0.000 1.289 578 I HN 0.524 nan 8.210 nan 0.000 0.438 579 I N 4.343 124.862 120.570 -0.085 0.000 2.676 579 I HA 0.608 4.778 4.170 0.000 0.000 0.309 579 I C -0.167 176.029 176.117 0.133 0.000 0.990 579 I CA 0.032 61.344 61.300 0.021 0.000 1.168 579 I CB 2.071 40.095 38.000 0.041 0.000 1.343 579 I HN 0.692 nan 8.210 nan 0.000 0.482 580 T N 3.912 118.574 114.554 0.179 0.000 2.907 580 T HA 0.180 4.530 4.350 0.000 0.000 0.344 580 T C -1.701 173.068 174.700 0.115 0.000 1.675 580 T CA -0.746 61.461 62.100 0.177 0.000 1.076 580 T CB 1.004 69.942 68.868 0.116 0.000 1.483 580 T HN 0.620 nan 8.240 nan 0.000 0.487 581 N N 2.230 120.967 118.700 0.061 0.000 2.457 581 N HA 0.571 5.311 4.740 0.000 0.000 0.250 581 N C -0.207 175.285 175.510 -0.030 0.000 0.982 581 N CA -0.283 52.770 53.050 0.005 0.000 0.941 581 N CB 1.442 39.923 38.487 -0.010 0.000 1.120 581 N HN 0.852 nan 8.380 nan 0.000 0.505 582 A N 3.161 125.942 122.820 -0.065 0.000 2.438 582 A HA 0.538 4.858 4.320 0.000 0.000 0.280 582 A C 0.706 178.229 177.584 -0.103 0.000 1.160 582 A CA 0.328 52.310 52.037 -0.092 0.000 0.821 582 A CB -0.524 18.403 19.000 -0.122 0.000 1.101 582 A HN 1.221 nan 8.150 nan 0.000 0.515 583 A N 2.460 125.236 122.820 -0.074 0.000 2.416 583 A HA 0.109 4.429 4.320 0.000 0.000 0.222 583 A C 0.813 178.394 177.584 -0.005 0.000 2.828 583 A CA 0.505 52.524 52.037 -0.029 0.000 1.797 583 A CB -1.652 17.336 19.000 -0.020 0.000 0.195 583 A HN 1.408 nan 8.150 nan 0.000 0.729 584 R N 0.852 121.334 120.500 -0.029 0.000 1.536 584 R HA 0.157 4.497 4.340 0.000 0.000 0.105 584 R C 1.115 177.403 176.300 -0.020 0.000 0.562 584 R CA 2.059 58.149 56.100 -0.017 0.000 1.837 584 R CB -0.294 30.021 30.300 0.025 0.000 0.508 584 R HN 0.391 nan 8.270 nan 0.000 0.728 585 R N 0.326 120.859 120.500 0.056 0.000 2.449 585 R HA 0.238 4.578 4.340 0.000 0.000 0.262 585 R C 1.418 177.826 176.300 0.180 0.000 1.006 585 R CA -0.089 56.092 56.100 0.134 0.000 1.104 585 R CB -0.261 30.119 30.300 0.134 0.000 1.206 585 R HN 0.419 nan 8.270 nan 0.000 0.538 586 L N 0.044 121.276 121.223 0.015 0.000 2.313 586 L HA 0.004 4.344 4.340 0.000 0.000 0.214 586 L C 0.327 177.212 176.870 0.025 0.000 1.119 586 L CA 1.231 55.981 54.840 -0.150 0.000 0.809 586 L CB 0.402 42.292 42.059 -0.282 0.000 0.933 586 L HN 0.235 nan 8.230 nan 0.000 0.449 587 L N -1.918 119.346 121.223 0.069 0.000 3.165 587 L HA 0.202 4.542 4.340 0.000 0.000 0.327 587 L C 0.451 177.389 176.870 0.115 0.000 1.294 587 L CA -0.169 54.719 54.840 0.080 0.000 0.838 587 L CB 0.469 42.538 42.059 0.017 0.000 1.274 587 L HN 0.035 nan 8.230 nan 0.000 0.590 588 H N 0.003 119.097 119.070 0.039 0.000 3.051 588 H HA 0.259 4.815 4.556 0.000 0.000 0.218 588 H C 0.969 176.326 175.328 0.047 0.000 0.898 588 H CA 0.881 56.949 56.048 0.033 0.000 0.989 588 H CB 0.888 30.663 29.762 0.023 0.000 1.343 588 H HN 0.263 nan 8.280 nan 0.000 0.499 599 S N 0.247 116.078 115.700 0.218 0.000 2.595 599 S HA 0.613 5.083 4.470 0.000 0.000 0.281 599 S C -1.528 173.116 174.600 0.074 0.000 1.117 599 S CA -0.869 57.541 58.200 0.350 0.000 0.873 599 S CB 1.701 65.075 63.200 0.290 0.000 1.108 599 S HN 0.456 nan 8.310 nan 0.000 0.477 600 L N 2.025 123.038 121.223 -0.351 0.000 2.387 600 L HA 0.766 5.106 4.340 0.000 0.000 0.266 600 L C -0.141 176.495 176.870 -0.389 0.000 1.059 600 L CA -0.590 53.801 54.840 -0.748 0.000 0.801 600 L CB 0.837 41.837 42.059 -1.766 0.000 1.223 600 L HN 0.656 nan 8.230 nan 0.000 0.456 601 R N 4.116 124.409 120.500 -0.344 0.000 2.338 601 R HA 0.349 4.689 4.340 0.000 0.000 0.317 601 R C -0.579 175.546 176.300 -0.293 0.000 0.968 601 R CA -0.455 55.530 56.100 -0.191 0.000 0.849 601 R CB 0.999 31.311 30.300 0.021 0.000 1.128 601 R HN 0.998 nan 8.270 nan 0.000 0.448 602 L N 1.616 122.665 121.223 -0.291 0.000 2.354 602 L HA 0.331 4.671 4.340 0.000 0.000 0.212 602 L C -0.113 176.294 176.870 -0.773 0.000 1.091 602 L CA 0.491 55.050 54.840 -0.469 0.000 0.828 602 L CB 0.077 41.935 42.059 -0.335 0.000 0.973 602 L HN 0.480 nan 8.230 nan 0.000 0.461 603 W N -0.102 121.104 121.300 -0.157 0.000 3.296 603 W HA 0.384 5.044 4.660 -0.000 0.000 0.314 603 W C -0.910 175.558 176.519 -0.086 0.000 1.238 603 W CA -0.858 56.412 57.345 -0.125 0.000 1.193 603 W CB 1.456 30.859 29.460 -0.095 0.000 1.383 603 W HN -0.279 nan 8.180 nan 0.000 0.545 604 K N 1.239 121.771 120.400 0.220 0.000 2.668 604 K HA 0.437 4.757 4.320 0.000 0.000 0.246 604 K C -1.184 175.510 176.600 0.157 0.000 0.976 604 K CA -0.599 55.790 56.287 0.170 0.000 0.902 604 K CB 0.897 33.463 32.500 0.111 0.000 1.172 604 K HN 0.458 nan 8.250 nan 0.000 0.452 605 W N 2.304 123.749 121.300 0.242 0.000 2.079 605 W HA 0.246 4.906 4.660 -0.000 0.000 0.354 605 W C -0.010 176.615 176.519 0.177 0.000 1.302 605 W CA 0.608 58.080 57.345 0.212 0.000 1.281 605 W CB 0.716 30.296 29.460 0.200 0.000 1.165 605 W HN 0.528 nan 8.180 nan 0.000 0.603 606 D N 0.475 121.226 120.400 0.585 0.000 2.878 606 D HA 0.080 4.720 4.640 0.000 0.000 0.211 606 D C -1.557 174.925 176.300 0.304 0.000 1.271 606 D CA -0.709 53.493 54.000 0.336 0.000 0.845 606 D CB 1.011 41.930 40.800 0.198 0.000 1.679 606 D HN 0.153 nan 8.370 nan 0.000 0.536 607 Y N 0.801 121.118 120.300 0.028 0.000 2.418 607 Y HA 0.317 4.867 4.550 0.000 0.000 0.327 607 Y C 1.740 177.555 175.900 -0.142 0.000 1.309 607 Y CA 0.217 58.182 58.100 -0.226 0.000 1.423 607 Y CB 1.444 39.712 38.460 -0.319 0.000 1.423 607 Y HN 0.313 nan 8.280 nan 0.000 0.532 608 S N 1.251 116.251 115.700 -1.168 0.000 2.357 608 S HA -0.059 4.411 4.470 0.000 0.000 0.221 608 S C 0.454 174.861 174.600 -0.321 0.000 1.031 608 S CA 1.090 58.832 58.200 -0.763 0.000 0.982 608 S CB -1.060 61.529 63.200 -1.018 0.000 0.853 608 S HN 0.667 nan 8.310 nan 0.000 0.458 609 I N -0.413 120.041 120.570 -0.193 0.000 7.356 609 I HA -0.160 4.010 4.170 0.000 0.000 0.126 609 I C -0.368 175.684 176.117 -0.109 0.000 1.829 609 I CA 0.292 61.541 61.300 -0.085 0.000 2.068 609 I CB -2.489 35.480 38.000 -0.051 0.000 3.620 609 I HN 0.302 nan 8.210 nan 0.000 0.179 610 K N 2.336 122.682 120.400 -0.090 0.000 4.483 610 K HA -0.216 4.104 4.320 0.000 0.000 0.487 610 K C 0.165 176.696 176.600 -0.115 0.000 1.159 610 K CA 1.773 58.013 56.287 -0.079 0.000 1.030 610 K CB -0.248 32.243 32.500 -0.015 0.000 1.904 610 K HN 0.861 nan 8.250 nan 0.000 0.278 611 D N 1.646 121.955 120.400 -0.152 0.000 1.520 611 D HA 0.013 4.654 4.640 0.000 0.000 0.776 611 D C -0.621 175.610 176.300 -0.115 0.000 0.570 611 D CA 0.526 54.449 54.000 -0.129 0.000 1.290 611 D CB 0.034 40.734 40.800 -0.166 0.000 1.181 611 D HN 0.631 nan 8.370 nan 0.000 0.425 612 D N 0.310 120.583 120.400 -0.212 0.000 3.070 612 D HA -0.151 4.489 4.640 0.000 0.000 0.210 612 D C -0.212 175.984 176.300 -0.174 0.000 1.103 612 D CA 0.790 54.730 54.000 -0.099 0.000 0.980 612 D CB -0.889 39.960 40.800 0.082 0.000 1.100 612 D HN 0.226 nan 8.370 nan 0.000 0.423 613 K N 0.365 120.569 120.400 -0.327 0.000 2.262 613 K HA 0.281 4.601 4.320 0.000 0.000 0.282 613 K C -0.409 176.062 176.600 -0.216 0.000 1.066 613 K CA -0.335 55.861 56.287 -0.152 0.000 0.901 613 K CB 0.503 32.953 32.500 -0.083 0.000 1.089 613 K HN 0.024 nan 8.250 nan 0.000 0.476 614 Y N 2.449 122.806 120.300 0.094 0.000 2.336 614 Y HA 0.197 4.747 4.550 -0.000 0.000 0.335 614 Y C 0.366 176.456 175.900 0.316 0.000 1.046 614 Y CA -0.199 58.063 58.100 0.270 0.000 1.198 614 Y CB 1.000 39.659 38.460 0.332 0.000 1.182 614 Y HN 0.325 nan 8.280 nan 0.000 0.502 615 R N 3.564 124.339 120.500 0.458 0.000 2.514 615 R HA 0.628 4.968 4.340 0.000 0.000 0.301 615 R C -1.525 174.860 176.300 0.141 0.000 0.962 615 R CA -0.797 55.452 56.100 0.249 0.000 0.882 615 R CB 1.273 31.653 30.300 0.133 0.000 1.143 615 R HN 0.472 nan 8.270 nan 0.000 0.452 616 I N 0.155 120.640 120.570 -0.141 0.000 2.493 616 I HA 0.351 4.521 4.170 0.000 0.000 0.298 616 I C -0.566 175.539 176.117 -0.020 0.000 0.998 616 I CA -0.716 60.383 61.300 -0.336 0.000 1.137 616 I CB 1.698 39.248 38.000 -0.748 0.000 1.310 616 I HN 0.377 nan 8.210 nan 0.000 0.445 617 D N 2.256 122.698 120.400 0.069 0.000 2.462 617 D HA 0.246 4.886 4.640 0.000 0.000 0.245 617 D C 0.827 177.122 176.300 -0.008 0.000 1.122 617 D CA -0.135 53.892 54.000 0.045 0.000 0.864 617 D CB 1.749 42.558 40.800 0.014 0.000 1.098 617 D HN 0.481 nan 8.370 nan 0.000 0.541 618 S N 2.160 117.788 115.700 -0.119 0.000 2.440 618 S HA -0.150 4.320 4.470 0.000 0.000 0.240 618 S C 0.977 175.311 174.600 -0.442 0.000 1.014 618 S CA 0.657 58.535 58.200 -0.536 0.000 0.980 618 S CB -0.139 62.855 63.200 -0.344 0.000 0.775 618 S HN 0.473 nan 8.310 nan 0.000 0.499 619 S N 1.311 116.875 115.700 -0.226 0.000 2.670 619 S HA 0.027 4.497 4.470 0.000 0.000 0.308 619 S C -0.311 174.204 174.600 -0.141 0.000 1.232 619 S CA -0.423 57.691 58.200 -0.144 0.000 1.126 619 S CB -0.504 62.645 63.200 -0.085 0.000 0.897 619 S HN 0.428 nan 8.310 nan 0.000 0.508 620 Y N 4.388 124.532 120.300 -0.260 0.000 2.987 620 Y HA 0.005 4.555 4.550 0.000 0.000 0.339 620 Y C 0.617 176.361 175.900 -0.260 0.000 1.272 620 Y CA 1.139 59.078 58.100 -0.267 0.000 1.562 620 Y CB 0.272 38.601 38.460 -0.217 0.000 1.253 620 Y HN 0.742 nan 8.280 nan 0.000 0.604 621 E N 4.098 123.874 120.200 -0.708 0.000 2.883 621 E HA 0.256 4.606 4.350 0.000 0.000 0.355 621 E C -1.961 174.047 176.600 -0.986 0.000 0.939 621 E CA -0.456 55.528 56.400 -0.693 0.000 0.783 621 E CB 0.645 30.081 29.700 -0.439 0.000 1.361 621 E HN 0.445 nan 8.360 nan 0.000 0.413 622 V N 3.788 123.139 119.914 -0.939 0.000 2.607 622 V HA 0.354 4.474 4.120 0.000 0.000 0.289 622 V C -0.548 175.058 176.094 -0.814 0.000 1.053 622 V CA -0.244 61.574 62.300 -0.804 0.000 0.996 622 V CB 0.401 31.959 31.823 -0.441 0.000 0.995 622 V HN 0.469 nan 8.190 nan 0.000 0.476 623 Y N 4.584 124.792 120.300 -0.154 0.000 2.331 623 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 623 Y C -1.976 173.903 175.900 -0.035 0.000 0.992 623 Y CA -2.586 55.462 58.100 -0.088 0.000 1.121 623 Y CB 1.068 39.472 38.460 -0.094 0.000 1.184 623 Y HN 0.503 nan 8.280 nan 0.000 0.469 638 H N 0.541 119.578 119.070 -0.054 0.000 4.103 638 H HA 0.683 5.239 4.556 0.000 0.000 0.392 638 H C 0.933 176.194 175.328 -0.113 0.000 1.559 638 H CA -0.333 55.678 56.048 -0.061 0.000 1.154 638 H CB 0.748 30.470 29.762 -0.067 0.000 1.139 638 H HN 2.035 nan 8.280 nan 0.000 0.766 639 G N 0.982 109.813 108.800 0.053 0.000 2.351 639 G HA2 -0.224 3.736 3.960 0.000 0.000 0.297 639 G HA3 -0.224 3.736 3.960 0.000 0.000 0.297 639 G C -0.119 174.824 174.900 0.072 0.000 1.054 639 G CA 1.319 46.403 45.100 -0.027 0.000 1.123 639 G HN 0.609 nan 8.290 nan 0.000 0.512 640 I N -1.464 119.130 120.570 0.040 0.000 1.443 640 I HA 0.226 4.396 4.170 0.000 0.000 0.290 640 I C 1.023 177.134 176.117 -0.009 0.000 0.345 640 I CA 0.559 61.896 61.300 0.061 0.000 3.342 640 I CB -0.367 37.735 38.000 0.170 0.000 1.551 640 I HN 0.755 nan 8.210 nan 0.000 0.548 641 N N 1.845 120.581 118.700 0.060 0.000 1.732 641 N HA -0.281 4.459 4.740 0.000 0.000 0.111 641 N C -0.847 174.702 175.510 0.064 0.000 0.804 641 N CA 1.346 54.429 53.050 0.055 0.000 0.845 641 N CB -0.998 37.503 38.487 0.024 0.000 0.814 641 N HN 0.491 nan 8.380 nan 0.000 0.729 642 I N -0.039 120.556 120.570 0.041 0.000 2.586 642 I HA 0.198 4.368 4.170 0.000 0.000 0.288 642 I C -0.558 175.543 176.117 -0.027 0.000 1.147 642 I CA -0.381 60.953 61.300 0.056 0.000 1.047 642 I CB 2.105 40.195 38.000 0.151 0.000 1.244 642 I HN 0.682 nan 8.210 nan 0.000 0.429 643 T N 2.505 117.021 114.554 -0.063 0.000 3.042 643 T HA 0.549 4.899 4.350 0.000 0.000 0.356 643 T C -0.168 174.420 174.700 -0.187 0.000 1.233 643 T CA -0.661 61.362 62.100 -0.129 0.000 1.038 643 T CB 0.522 69.329 68.868 -0.102 0.000 1.089 643 T HN 1.281 nan 8.240 nan 0.000 0.531 644 C N 0.170 119.295 119.300 -0.292 0.000 0.168 644 C HA 0.191 4.651 4.460 0.000 0.000 0.017 644 C C -0.319 174.608 174.990 -0.105 0.000 0.171 644 C CA -0.335 58.449 59.018 -0.390 0.000 0.499 644 C CB -1.785 25.538 27.740 -0.696 0.000 3.212 644 C HN 1.703 nan 8.230 nan 0.000 1.118 645 T N 4.233 118.755 114.554 -0.053 0.000 3.193 645 T HA 0.741 5.091 4.350 0.000 0.000 0.332 645 T C -1.177 173.574 174.700 0.085 0.000 1.208 645 T CA -0.467 61.674 62.100 0.068 0.000 1.080 645 T CB 1.030 69.919 68.868 0.035 0.000 1.180 645 T HN 1.110 nan 8.240 nan 0.000 0.469 646 K N 3.174 123.652 120.400 0.130 0.000 2.523 646 K HA 0.354 4.674 4.320 0.000 0.000 0.257 646 K C -1.216 175.501 176.600 0.194 0.000 0.932 646 K CA -0.855 55.554 56.287 0.203 0.000 0.812 646 K CB 1.992 34.694 32.500 0.337 0.000 1.326 646 K HN 0.510 nan 8.250 nan 0.000 0.433 647 W N 1.588 123.046 121.300 0.263 0.000 2.184 647 W HA 0.139 4.799 4.660 -0.000 0.000 0.338 647 W C 0.935 177.603 176.519 0.247 0.000 1.257 647 W CA 0.085 57.601 57.345 0.285 0.000 1.243 647 W CB 0.412 30.028 29.460 0.260 0.000 1.122 647 W HN 0.587 nan 8.180 nan 0.000 0.585 648 N N 1.412 120.431 118.700 0.532 0.000 2.492 648 N HA 0.005 4.745 4.740 0.000 0.000 0.260 648 N C -0.279 175.456 175.510 0.375 0.000 1.215 648 N CA 0.246 53.525 53.050 0.382 0.000 0.923 648 N CB 0.530 39.215 38.487 0.331 0.000 1.092 648 N HN 0.486 nan 8.380 nan 0.000 0.448 649 E N 1.432 121.781 120.200 0.247 0.000 3.167 649 E HA 0.110 4.460 4.350 0.000 0.000 0.210 649 E C -0.684 175.991 176.600 0.124 0.000 1.004 649 E CA -0.397 56.096 56.400 0.155 0.000 1.256 649 E CB 0.299 30.059 29.700 0.101 0.000 1.193 649 E HN 0.669 nan 8.360 nan 0.000 0.448 650 T N -3.417 111.233 114.554 0.159 0.000 2.912 650 T HA 0.245 4.595 4.350 0.000 0.000 0.288 650 T C 0.981 175.775 174.700 0.157 0.000 1.030 650 T CA -0.691 61.495 62.100 0.145 0.000 1.020 650 T CB 1.982 70.933 68.868 0.138 0.000 1.056 650 T HN -0.138 nan 8.240 nan 0.000 0.480 651 S N 0.445 116.236 115.700 0.151 0.000 2.399 651 S HA -0.066 4.404 4.470 0.000 0.000 0.231 651 S C 2.167 176.830 174.600 0.105 0.000 1.022 651 S CA 1.354 59.631 58.200 0.128 0.000 0.983 651 S CB -0.971 62.305 63.200 0.127 0.000 0.803 651 S HN 0.863 nan 8.310 nan 0.000 0.480 652 A N 0.752 123.676 122.820 0.174 0.000 1.828 652 A HA 0.163 4.483 4.320 0.000 0.000 0.215 652 A C 1.950 179.760 177.584 0.376 0.000 1.203 652 A CA 1.497 53.693 52.037 0.265 0.000 0.614 652 A CB -1.253 17.869 19.000 0.204 0.000 0.844 652 A HN 0.561 nan 8.150 nan 0.000 0.445 653 G N -1.105 107.884 108.800 0.315 0.000 3.702 653 G HA2 0.387 4.347 3.960 0.000 0.000 0.288 653 G HA3 0.387 4.347 3.960 0.000 0.000 0.288 653 G C 0.970 176.091 174.900 0.368 0.000 1.193 653 G CA 0.757 46.082 45.100 0.375 0.000 0.952 653 G HN 0.719 nan 8.290 nan 0.000 0.544 654 G N 1.065 110.060 108.800 0.325 0.000 2.499 654 G HA2 -0.196 3.764 3.960 0.000 0.000 0.221 654 G HA3 -0.196 3.764 3.960 0.000 0.000 0.221 654 G C 1.456 176.614 174.900 0.430 0.000 1.109 654 G CA 0.437 45.729 45.100 0.320 0.000 0.749 654 G HN 0.488 nan 8.290 nan 0.000 0.568 655 K N -0.597 120.000 120.400 0.329 0.000 2.410 655 K HA 0.203 4.523 4.320 0.000 0.000 0.200 655 K C -0.186 176.555 176.600 0.235 0.000 1.023 655 K CA -0.485 55.880 56.287 0.131 0.000 1.149 655 K CB 0.274 32.492 32.500 -0.470 0.000 0.859 655 K HN 0.182 nan 8.250 nan 0.000 0.514 656 C N 1.316 120.861 119.300 0.409 0.000 2.365 656 C HA 0.484 4.944 4.460 0.000 0.000 0.351 656 C C -0.338 174.930 174.990 0.463 0.000 1.240 656 C CA -0.788 58.439 59.018 0.349 0.000 2.062 656 C CB -0.518 27.393 27.740 0.285 0.000 2.387 656 C HN 0.477 nan 8.230 nan 0.000 0.537 657 Y N 0.467 120.839 120.300 0.120 0.000 2.597 657 Y HA 0.820 5.370 4.550 0.000 0.000 0.340 657 Y C -0.501 175.398 175.900 -0.001 0.000 1.097 657 Y CA -1.084 56.996 58.100 -0.033 0.000 1.037 657 Y CB 0.806 38.973 38.460 -0.488 0.000 1.305 657 Y HN 0.757 nan 8.280 nan 0.000 0.463 658 A N 2.704 125.600 122.820 0.127 0.000 2.384 658 A HA 0.938 5.258 4.320 0.000 0.000 0.312 658 A C -1.632 176.142 177.584 0.317 0.000 1.113 658 A CA -0.762 51.319 52.037 0.074 0.000 0.779 658 A CB 1.138 20.134 19.000 -0.006 0.000 1.307 658 A HN 1.323 nan 8.150 nan 0.000 0.436 659 F N -0.460 119.470 119.950 -0.034 0.000 2.639 659 F HA 0.686 5.213 4.527 0.000 0.000 0.326 659 F C -0.671 175.124 175.800 -0.008 0.000 1.150 659 F CA -0.467 57.535 58.000 0.003 0.000 1.057 659 F CB 0.907 39.944 39.000 0.061 0.000 1.300 659 F HN 0.485 nan 8.300 nan 0.000 0.486 660 S N 2.356 117.989 115.700 -0.112 0.000 2.608 660 S HA 0.572 5.042 4.470 0.000 0.000 0.291 660 S C -0.673 173.845 174.600 -0.136 0.000 1.146 660 S CA -0.739 57.340 58.200 -0.201 0.000 1.043 660 S CB 1.052 64.182 63.200 -0.117 0.000 1.037 660 S HN 0.953 nan 8.310 nan 0.000 0.520 661 N N -0.068 118.480 118.700 -0.253 0.000 2.432 661 N HA 0.333 5.073 4.740 0.000 0.000 0.292 661 N C 1.037 176.411 175.510 -0.228 0.000 1.193 661 N CA -0.408 52.501 53.050 -0.235 0.000 0.878 661 N CB 1.330 39.547 38.487 -0.450 0.000 1.252 661 N HN 0.467 nan 8.380 nan 0.000 0.520 662 S N 0.532 116.133 115.700 -0.164 0.000 2.419 662 S HA -0.240 4.230 4.470 0.000 0.000 0.235 662 S C 1.976 176.470 174.600 -0.177 0.000 1.019 662 S CA 0.909 59.030 58.200 -0.132 0.000 0.982 662 S CB -0.894 62.254 63.200 -0.086 0.000 0.789 662 S HN 0.725 nan 8.310 nan 0.000 0.490 663 A N 1.109 123.766 122.820 -0.272 0.000 2.084 663 A HA 0.310 4.630 4.320 0.000 0.000 0.221 663 A C 2.058 179.442 177.584 -0.334 0.000 1.161 663 A CA 1.568 53.394 52.037 -0.351 0.000 0.653 663 A CB -1.446 17.154 19.000 -0.667 0.000 0.802 663 A HN 1.749 nan 8.150 nan 0.000 0.457 664 G N -2.579 106.044 108.800 -0.295 0.000 2.179 664 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 664 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 664 G C 0.065 174.829 174.900 -0.226 0.000 0.990 664 G CA 0.019 45.001 45.100 -0.196 0.000 0.646 664 G HN 0.466 nan 8.290 nan 0.000 0.517 665 L N 1.478 122.459 121.223 -0.404 0.000 2.363 665 L HA 0.548 4.888 4.340 0.000 0.000 0.286 665 L C 0.400 177.092 176.870 -0.296 0.000 1.106 665 L CA -0.745 53.869 54.840 -0.377 0.000 0.859 665 L CB 0.956 42.603 42.059 -0.686 0.000 1.223 665 L HN 0.208 nan 8.230 nan 0.000 0.446 666 L N 4.512 125.636 121.223 -0.166 0.000 2.255 666 L HA 0.452 4.792 4.340 0.000 0.000 0.289 666 L C 0.291 176.986 176.870 -0.291 0.000 1.046 666 L CA 0.344 55.052 54.840 -0.219 0.000 0.816 666 L CB 1.382 43.373 42.059 -0.113 0.000 1.197 666 L HN 0.539 nan 8.230 nan 0.000 0.427 667 T N 4.428 118.658 114.554 -0.541 0.000 2.888 667 T HA 0.742 5.092 4.350 0.000 0.000 0.284 667 T C -0.848 173.490 174.700 -0.603 0.000 1.017 667 T CA -0.576 61.162 62.100 -0.604 0.000 1.022 667 T CB 1.076 69.561 68.868 -0.638 0.000 1.013 667 T HN 0.502 nan 8.240 nan 0.000 0.465 668 L N 2.689 123.462 121.223 -0.750 0.000 2.436 668 L HA 0.648 4.988 4.340 0.000 0.000 0.268 668 L C -0.317 176.257 176.870 -0.494 0.000 0.974 668 L CA -0.392 54.033 54.840 -0.691 0.000 0.826 668 L CB 2.191 43.635 42.059 -1.024 0.000 1.291 668 L HN 0.854 nan 8.230 nan 0.000 0.406 669 E N 1.480 121.403 120.200 -0.462 0.000 2.369 669 E HA 0.308 4.658 4.350 0.000 0.000 0.270 669 E C -1.916 174.637 176.600 -0.079 0.000 0.909 669 E CA -0.814 55.504 56.400 -0.137 0.000 0.775 669 E CB 2.176 31.918 29.700 0.070 0.000 1.270 669 E HN 0.516 nan 8.360 nan 0.000 0.445 670 Y N 3.746 124.078 120.300 0.053 0.000 2.335 670 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 670 Y C -0.761 175.247 175.900 0.180 0.000 0.987 670 Y CA -0.946 57.234 58.100 0.132 0.000 1.140 670 Y CB 0.791 39.322 38.460 0.118 0.000 1.173 670 Y HN 0.491 nan 8.280 nan 0.000 0.486 671 L N 6.438 127.651 121.223 -0.016 0.000 2.453 671 L HA 0.244 4.585 4.340 0.000 0.000 0.272 671 L C 0.024 176.916 176.870 0.036 0.000 1.182 671 L CA 1.173 56.066 54.840 0.088 0.000 0.858 671 L CB 0.371 42.474 42.059 0.074 0.000 1.120 671 L HN 0.974 nan 8.230 nan 0.000 0.474 672 S N 3.249 119.002 115.700 0.087 0.000 5.110 672 S HA 0.325 4.795 4.470 0.000 0.000 0.164 672 S C -0.231 174.385 174.600 0.028 0.000 1.346 672 S CA 0.042 58.280 58.200 0.063 0.000 1.007 672 S CB 0.002 63.278 63.200 0.127 0.000 2.054 672 S HN 0.695 nan 8.310 nan 0.000 0.659 673 L N -1.379 119.849 121.223 0.007 0.000 3.524 673 L HA 0.724 5.064 4.340 0.000 0.000 0.337 673 L C 0.127 176.955 176.870 -0.069 0.000 1.330 673 L CA 0.059 54.877 54.840 -0.036 0.000 0.966 673 L CB 0.463 42.502 42.059 -0.034 0.000 1.395 673 L HN 0.373 nan 8.230 nan 0.000 0.616 674 E N 0.296 120.459 120.200 -0.062 0.000 2.501 674 E HA 0.483 4.833 4.350 0.000 0.000 0.201 674 E C 0.403 176.927 176.600 -0.127 0.000 1.016 674 E CA 0.844 57.202 56.400 -0.069 0.000 0.920 674 E CB 0.404 30.093 29.700 -0.020 0.000 1.023 674 E HN 0.748 nan 8.360 nan 0.000 0.474 675 H N 0.000 118.965 119.070 -0.176 0.000 2.539 675 H HA 0.000 4.556 4.556 0.000 0.000 0.296 675 H CA 0.000 nan 56.048 nan 0.000 1.023 675 H CB 0.000 nan 29.762 nan 0.000 1.292 675 H HN 0.000 nan 8.280 nan 0.000 0.496