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 2znq_1_A DATA FIRST_RESID 210 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTG KASHTAPFVI HDIETLWQAE DATA SEQUENCE KGLVWXXXXX XLPPYKEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ YLFPKLLQKM ADLRQLVTEH AQMMQRIKKT DATA SEQUENCE ETETSLHPLL QEIYKDMY 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.369 176.300 0.115 0.000 2.045 210 D CA 0.000 54.045 54.000 0.075 0.000 0.868 210 D CB 0.000 40.812 40.800 0.020 0.000 0.688 211 L N 1.660 122.919 121.223 0.060 0.000 2.141 211 L HA 0.254 4.503 4.340 -0.152 0.000 0.209 211 L C 1.853 178.888 176.870 0.274 0.000 1.094 211 L CA 1.713 56.607 54.840 0.089 0.000 0.763 211 L CB -0.313 41.693 42.059 -0.088 0.000 0.908 211 L HN 0.083 nan 8.230 nan 0.000 0.437 212 K N -1.125 119.439 120.400 0.273 0.000 2.062 212 K HA -0.003 4.226 4.320 -0.152 0.000 0.205 212 K C 2.079 178.830 176.600 0.252 0.000 1.051 212 K CA 1.070 57.549 56.287 0.320 0.000 0.941 212 K CB -0.290 32.388 32.500 0.296 0.000 0.719 212 K HN 0.353 nan 8.250 nan 0.000 0.440 213 A N 0.977 123.926 122.820 0.216 0.000 1.978 213 A HA -0.187 4.043 4.320 -0.152 0.000 0.220 213 A C 1.948 179.670 177.584 0.231 0.000 1.170 213 A CA 1.161 53.314 52.037 0.193 0.000 0.636 213 A CB -0.657 18.435 19.000 0.154 0.000 0.810 213 A HN 0.337 nan 8.150 nan 0.000 0.448 214 F N 0.774 120.791 119.950 0.111 0.000 2.084 214 F HA -0.151 4.284 4.527 -0.152 0.000 0.296 214 F C 2.688 178.578 175.800 0.149 0.000 1.111 214 F CA 2.029 60.094 58.000 0.108 0.000 1.224 214 F CB -0.205 38.842 39.000 0.078 0.000 0.991 214 F HN 0.199 nan 8.300 nan 0.000 0.471 215 S N 0.100 115.956 115.700 0.259 0.000 2.383 215 S HA -0.261 4.118 4.470 -0.152 0.000 0.229 215 S C 1.932 176.577 174.600 0.074 0.000 1.030 215 S CA 1.608 59.873 58.200 0.109 0.000 1.002 215 S CB -0.416 62.837 63.200 0.089 0.000 0.829 215 S HN 0.382 nan 8.310 nan 0.000 0.467 216 K N 0.509 120.991 120.400 0.138 0.000 2.097 216 K HA -0.189 4.040 4.320 -0.152 0.000 0.206 216 K C 2.027 178.719 176.600 0.153 0.000 1.049 216 K CA 1.600 57.993 56.287 0.176 0.000 0.933 216 K CB -0.228 32.374 32.500 0.169 0.000 0.717 216 K HN 0.468 nan 8.250 nan 0.000 0.442 217 H N -0.039 119.040 119.070 0.015 0.000 2.357 217 H HA -0.018 4.446 4.556 -0.153 0.000 0.301 217 H C 1.668 176.978 175.328 -0.030 0.000 1.082 217 H CA 1.864 57.892 56.048 -0.032 0.000 1.342 217 H CB 0.184 29.886 29.762 -0.100 0.000 1.389 217 H HN 0.145 nan 8.280 nan 0.000 0.511 218 I N 0.154 120.741 120.570 0.029 0.000 2.394 218 I HA -0.250 3.829 4.170 -0.152 0.000 0.251 218 I C 1.976 178.258 176.117 0.275 0.000 1.136 218 I CA 1.107 62.464 61.300 0.095 0.000 1.425 218 I CB -1.303 36.704 38.000 0.011 0.000 1.079 218 I HN 0.405 nan 8.210 nan 0.000 0.425 219 Y N 2.286 122.606 120.300 0.033 0.000 2.263 219 Y HA -0.079 4.380 4.550 -0.151 0.000 0.292 219 Y C 2.340 178.288 175.900 0.079 0.000 1.130 219 Y CA 1.337 59.455 58.100 0.029 0.000 1.179 219 Y CB -0.461 37.983 38.460 -0.027 0.000 0.998 219 Y HN 0.201 nan 8.280 nan 0.000 0.532 220 N N -0.009 118.658 118.700 -0.056 0.000 2.354 220 N HA -0.077 4.572 4.740 -0.152 0.000 0.179 220 N C 1.849 177.286 175.510 -0.122 0.000 1.021 220 N CA 0.931 53.870 53.050 -0.184 0.000 0.887 220 N CB -0.060 38.324 38.487 -0.172 0.000 0.974 220 N HN 0.442 nan 8.380 nan 0.000 0.437 221 A N 0.378 123.171 122.820 -0.045 0.000 1.929 221 A HA -0.151 4.078 4.320 -0.152 0.000 0.216 221 A C 2.040 179.737 177.584 0.188 0.000 1.176 221 A CA 0.784 52.853 52.037 0.054 0.000 0.628 221 A CB -0.780 18.284 19.000 0.107 0.000 0.816 221 A HN 0.401 nan 8.150 nan 0.000 0.444 222 Y N 0.016 120.377 120.300 0.102 0.000 2.109 222 Y HA -0.153 4.308 4.550 -0.149 0.000 0.285 222 Y C 1.907 177.783 175.900 -0.041 0.000 1.131 222 Y CA 1.766 59.824 58.100 -0.071 0.000 1.121 222 Y CB -0.360 38.114 38.460 0.023 0.000 0.987 222 Y HN 0.180 nan 8.280 nan 0.000 0.495 223 L N 1.113 122.426 121.223 0.149 0.000 2.187 223 L HA -0.193 4.056 4.340 -0.152 0.000 0.213 223 L C 2.333 179.140 176.870 -0.104 0.000 1.100 223 L CA 1.736 56.567 54.840 -0.015 0.000 0.765 223 L CB -0.892 41.061 42.059 -0.178 0.000 0.904 223 L HN 0.274 nan 8.230 nan 0.000 0.437 224 K N -1.292 119.031 120.400 -0.128 0.000 2.314 224 K HA 0.032 4.262 4.320 -0.152 0.000 0.198 224 K C 1.278 177.759 176.600 -0.198 0.000 1.045 224 K CA 0.464 56.667 56.287 -0.140 0.000 0.988 224 K CB 0.269 32.695 32.500 -0.123 0.000 0.783 224 K HN 0.364 nan 8.250 nan 0.000 0.484 225 N N -0.396 118.103 118.700 -0.334 0.000 2.220 225 N HA 0.048 4.697 4.740 -0.152 0.000 0.195 225 N C -0.917 174.153 175.510 -0.733 0.000 1.123 225 N CA 0.244 52.980 53.050 -0.523 0.000 0.874 225 N CB 0.730 38.857 38.487 -0.601 0.000 0.995 225 N HN -0.055 nan 8.380 nan 0.000 0.498 226 F N 0.918 120.689 119.950 -0.297 0.000 2.445 226 F HA 0.359 4.794 4.527 -0.154 0.000 0.348 226 F C 1.365 177.023 175.800 -0.237 0.000 1.125 226 F CA -1.243 56.553 58.000 -0.339 0.000 0.983 226 F CB 0.853 39.482 39.000 -0.618 0.000 1.198 226 F HN -0.155 nan 8.300 nan 0.000 0.436 227 N N 1.885 120.595 118.700 0.016 0.000 2.084 227 N HA -0.166 4.483 4.740 -0.152 0.000 0.190 227 N C 0.724 176.238 175.510 0.006 0.000 1.030 227 N CA 0.729 53.778 53.050 -0.002 0.000 0.849 227 N CB 0.071 38.557 38.487 -0.001 0.000 1.012 227 N HN 0.399 nan 8.380 nan 0.000 0.423 228 M N 1.887 121.488 119.600 0.002 0.000 2.151 228 M HA 0.107 4.496 4.480 -0.152 0.000 0.349 228 M C -0.423 175.855 176.300 -0.035 0.000 1.284 228 M CA -0.299 54.994 55.300 -0.011 0.000 1.173 228 M CB 0.389 32.978 32.600 -0.018 0.000 1.469 228 M HN 0.041 nan 8.290 nan 0.000 0.439 229 T N 0.823 115.381 114.554 0.007 0.000 2.927 229 T HA 0.374 4.633 4.350 -0.152 0.000 0.281 229 T C 0.930 175.677 174.700 0.078 0.000 0.998 229 T CA -0.776 61.358 62.100 0.057 0.000 1.019 229 T CB 1.236 70.194 68.868 0.150 0.000 1.061 229 T HN 0.773 nan 8.240 nan 0.000 0.518 230 K N 0.557 121.034 120.400 0.127 0.000 2.152 230 K HA -0.140 4.089 4.320 -0.152 0.000 0.206 230 K C 2.204 178.851 176.600 0.078 0.000 1.048 230 K CA 1.359 57.703 56.287 0.095 0.000 0.933 230 K CB -0.147 32.419 32.500 0.111 0.000 0.721 230 K HN 0.705 nan 8.250 nan 0.000 0.447 231 K N 0.962 121.423 120.400 0.102 0.000 1.985 231 K HA -0.189 4.040 4.320 -0.152 0.000 0.210 231 K C 1.841 178.481 176.600 0.066 0.000 1.047 231 K CA 1.891 58.230 56.287 0.088 0.000 0.932 231 K CB 0.032 32.600 32.500 0.113 0.000 0.716 231 K HN 0.048 nan 8.250 nan 0.000 0.439 232 K N 0.067 120.510 120.400 0.071 0.000 2.063 232 K HA -0.139 4.090 4.320 -0.152 0.000 0.208 232 K C 2.183 178.720 176.600 -0.104 0.000 1.048 232 K CA 1.305 57.612 56.287 0.033 0.000 0.928 232 K CB -0.200 32.341 32.500 0.068 0.000 0.713 232 K HN 0.237 nan 8.250 nan 0.000 0.442 233 A N 1.511 124.307 122.820 -0.040 0.000 1.865 233 A HA -0.185 4.044 4.320 -0.152 0.000 0.217 233 A C 2.123 179.686 177.584 -0.036 0.000 1.191 233 A CA 1.569 53.584 52.037 -0.038 0.000 0.623 233 A CB -0.383 18.624 19.000 0.012 0.000 0.826 233 A HN 0.074 nan 8.150 nan 0.000 0.444 234 R N 0.190 120.686 120.500 -0.006 0.000 2.148 234 R HA 0.015 4.264 4.340 -0.152 0.000 0.227 234 R C 2.457 178.745 176.300 -0.020 0.000 1.103 234 R CA 1.424 57.524 56.100 -0.000 0.000 0.983 234 R CB -0.873 29.438 30.300 0.018 0.000 0.874 234 R HN 0.535 nan 8.270 nan 0.000 0.451 235 S N 0.117 115.798 115.700 -0.032 0.000 2.356 235 S HA -0.059 4.320 4.470 -0.152 0.000 0.223 235 S C 1.849 176.412 174.600 -0.063 0.000 1.032 235 S CA 1.281 59.475 58.200 -0.010 0.000 1.005 235 S CB -0.171 63.078 63.200 0.081 0.000 0.867 235 S HN 0.229 nan 8.310 nan 0.000 0.449 236 I N 0.802 121.257 120.570 -0.191 0.000 2.163 236 I HA -0.129 3.950 4.170 -0.152 0.000 0.240 236 I C 2.038 178.093 176.117 -0.103 0.000 1.081 236 I CA 0.712 61.907 61.300 -0.175 0.000 1.353 236 I CB -0.336 37.515 38.000 -0.247 0.000 1.054 236 I HN 0.212 nan 8.210 nan 0.000 0.407 237 L N 0.790 121.963 121.223 -0.083 0.000 2.189 237 L HA -0.203 4.046 4.340 -0.152 0.000 0.214 237 L C 2.621 179.440 176.870 -0.085 0.000 1.097 237 L CA 2.338 57.130 54.840 -0.081 0.000 0.764 237 L CB -1.217 40.834 42.059 -0.012 0.000 0.900 237 L HN 0.481 nan 8.230 nan 0.000 0.436 238 T N -5.259 109.262 114.554 -0.056 0.000 2.904 238 T HA 0.369 4.628 4.350 -0.152 0.000 0.243 238 T C 1.452 176.125 174.700 -0.045 0.000 1.024 238 T CA 0.628 62.702 62.100 -0.044 0.000 1.158 238 T CB 0.067 68.922 68.868 -0.022 0.000 0.867 238 T HN 0.257 nan 8.240 nan 0.000 0.429 239 G N 0.152 108.935 108.800 -0.029 0.000 4.226 239 G HA2 0.065 3.934 3.960 -0.152 0.000 0.220 239 G HA3 0.065 3.934 3.960 -0.152 0.000 0.220 239 G C -0.246 174.660 174.900 0.010 0.000 0.817 239 G CA -0.679 44.410 45.100 -0.019 0.000 0.879 239 G HN 0.393 nan 8.290 nan 0.000 0.669 240 K N 1.507 121.924 120.400 0.029 0.000 2.548 240 K HA 0.349 4.578 4.320 -0.152 0.000 0.277 240 K C 1.625 178.265 176.600 0.066 0.000 1.001 240 K CA 0.734 57.053 56.287 0.054 0.000 1.102 240 K CB 0.802 33.352 32.500 0.084 0.000 0.848 240 K HN 0.394 nan 8.250 nan 0.000 0.487 241 A N 2.529 125.371 122.820 0.036 0.000 1.978 241 A HA -0.189 4.040 4.320 -0.152 0.000 0.220 241 A C 1.779 179.368 177.584 0.008 0.000 1.170 241 A CA 1.966 54.015 52.037 0.020 0.000 0.636 241 A CB -0.748 18.255 19.000 0.004 0.000 0.810 241 A HN 0.785 nan 8.150 nan 0.000 0.448 242 S N -0.966 114.730 115.700 -0.007 0.000 2.528 242 S HA -0.077 4.302 4.470 -0.152 0.000 0.244 242 S C 0.677 175.133 174.600 -0.241 0.000 0.982 242 S CA 0.578 58.714 58.200 -0.108 0.000 0.953 242 S CB -0.499 62.631 63.200 -0.117 0.000 0.754 242 S HN 0.673 nan 8.310 nan 0.000 0.529 243 H N -0.045 119.022 119.070 -0.006 0.000 2.894 243 H HA 0.442 4.907 4.556 -0.152 0.000 0.368 243 H C -0.314 175.009 175.328 -0.008 0.000 1.181 243 H CA -0.519 55.525 56.048 -0.007 0.000 1.146 243 H CB 1.667 31.426 29.762 -0.005 0.000 1.839 243 H HN 0.111 nan 8.280 nan 0.000 0.557 244 T N 0.520 115.165 114.554 0.152 0.000 2.874 244 T HA 0.469 4.728 4.350 -0.152 0.000 0.281 244 T C 0.347 175.083 174.700 0.061 0.000 0.994 244 T CA -0.696 61.448 62.100 0.075 0.000 1.015 244 T CB 1.067 69.966 68.868 0.052 0.000 1.028 244 T HN 0.614 nan 8.240 nan 0.000 0.523 245 A N 3.318 126.161 122.820 0.038 0.000 2.328 245 A HA 0.575 4.804 4.320 -0.152 0.000 0.284 245 A C -1.870 175.737 177.584 0.039 0.000 1.160 245 A CA -1.369 50.681 52.037 0.021 0.000 0.818 245 A CB -0.399 18.609 19.000 0.013 0.000 1.087 245 A HN 0.643 nan 8.150 nan 0.000 0.504 246 P HA 0.231 nan 4.420 nan 0.000 0.275 246 P C -0.789 176.588 177.300 0.130 0.000 1.228 246 P CA -0.201 62.945 63.100 0.076 0.000 0.786 246 P CB 0.573 32.322 31.700 0.081 0.000 0.927 247 F N 3.047 123.009 119.950 0.018 0.000 2.427 247 F HA 0.202 4.638 4.527 -0.152 0.000 0.352 247 F C -0.214 175.647 175.800 0.102 0.000 1.100 247 F CA -0.431 57.592 58.000 0.037 0.000 1.191 247 F CB 0.704 39.706 39.000 0.002 0.000 1.128 247 F HN 0.018 nan 8.300 nan 0.000 0.533 248 V N 8.344 127.909 119.914 -0.582 0.000 2.408 248 V HA 0.164 4.194 4.120 -0.152 0.000 0.267 248 V C 0.308 176.136 176.094 -0.442 0.000 1.047 248 V CA -0.336 61.782 62.300 -0.303 0.000 0.937 248 V CB 0.436 32.179 31.823 -0.133 0.000 0.999 248 V HN 0.536 nan 8.190 nan 0.000 0.472 249 I N 6.273 126.759 120.570 -0.141 0.000 2.312 249 I HA 0.378 4.458 4.170 -0.152 0.000 0.290 249 I C 0.663 176.637 176.117 -0.238 0.000 1.008 249 I CA -0.178 61.019 61.300 -0.173 0.000 1.226 249 I CB 0.699 38.666 38.000 -0.054 0.000 1.371 249 I HN 0.935 nan 8.210 nan 0.000 0.468 250 H N 1.952 120.805 119.070 -0.363 0.000 3.540 250 H HA 0.365 4.830 4.556 -0.152 0.000 0.259 250 H C -0.796 174.411 175.328 -0.202 0.000 1.197 250 H CA -0.626 55.272 56.048 -0.250 0.000 1.136 250 H CB 0.284 30.012 29.762 -0.057 0.000 1.605 250 H HN 0.556 nan 8.280 nan 0.000 0.657 251 D N -0.764 119.188 120.400 -0.747 0.000 2.946 251 D HA 0.152 4.701 4.640 -0.152 0.000 0.337 251 D C 0.749 176.961 176.300 -0.147 0.000 1.332 251 D CA -0.797 53.072 54.000 -0.218 0.000 0.935 251 D CB 0.235 40.963 40.800 -0.121 0.000 1.440 251 D HN 0.018 nan 8.370 nan 0.000 0.540 252 I N -0.368 120.258 120.570 0.094 0.000 2.286 252 I HA -0.125 3.954 4.170 -0.152 0.000 0.245 252 I C 2.206 178.383 176.117 0.101 0.000 1.104 252 I CA 0.931 62.310 61.300 0.132 0.000 1.397 252 I CB -0.167 37.910 38.000 0.129 0.000 1.072 252 I HN 0.485 nan 8.210 nan 0.000 0.417 253 E N 1.194 121.432 120.200 0.064 0.000 2.051 253 E HA -0.228 4.031 4.350 -0.152 0.000 0.192 253 E C 2.188 178.920 176.600 0.219 0.000 0.991 253 E CA 2.380 58.868 56.400 0.147 0.000 0.799 253 E CB -0.086 29.675 29.700 0.101 0.000 0.748 253 E HN 0.558 nan 8.360 nan 0.000 0.449 254 T N -0.086 114.519 114.554 0.085 0.000 2.777 254 T HA -0.170 4.089 4.350 -0.152 0.000 0.266 254 T C 2.077 176.959 174.700 0.303 0.000 1.040 254 T CA 1.246 63.487 62.100 0.236 0.000 1.141 254 T CB -0.534 68.296 68.868 -0.063 0.000 0.868 254 T HN 0.107 nan 8.240 nan 0.000 0.444 255 L N 0.141 121.444 121.223 0.132 0.000 2.012 255 L HA 0.103 4.352 4.340 -0.152 0.000 0.210 255 L C 2.318 179.337 176.870 0.249 0.000 1.073 255 L CA 1.597 56.559 54.840 0.203 0.000 0.748 255 L CB -1.411 40.747 42.059 0.165 0.000 0.891 255 L HN 0.540 nan 8.230 nan 0.000 0.431 256 W N 0.411 121.735 121.300 0.039 0.000 2.342 256 W HA -0.231 4.338 4.660 -0.151 0.000 0.297 256 W C 2.578 179.101 176.519 0.005 0.000 1.213 256 W CA 2.052 59.385 57.345 -0.020 0.000 1.251 256 W CB -0.250 29.161 29.460 -0.081 0.000 1.136 256 W HN 0.308 nan 8.180 nan 0.000 0.526 257 Q N -0.423 119.368 119.800 -0.015 0.000 2.079 257 Q HA -0.164 4.085 4.340 -0.152 0.000 0.200 257 Q C 2.367 178.166 176.000 -0.336 0.000 0.974 257 Q CA 1.801 57.440 55.803 -0.274 0.000 0.840 257 Q CB -0.457 28.218 28.738 -0.104 0.000 0.898 257 Q HN 0.345 nan 8.270 nan 0.000 0.430 258 A N 0.552 123.308 122.820 -0.106 0.000 1.968 258 A HA -0.143 4.086 4.320 -0.152 0.000 0.217 258 A C 1.796 179.547 177.584 0.278 0.000 1.169 258 A CA 0.942 52.998 52.037 0.033 0.000 0.638 258 A CB -0.177 19.016 19.000 0.322 0.000 0.812 258 A HN 0.220 nan 8.150 nan 0.000 0.446 259 E N 0.734 121.037 120.200 0.171 0.000 2.072 259 E HA -0.131 4.128 4.350 -0.152 0.000 0.191 259 E C 1.686 178.269 176.600 -0.027 0.000 0.985 259 E CA 0.994 57.454 56.400 0.101 0.000 0.801 259 E CB -0.197 29.480 29.700 -0.038 0.000 0.750 259 E HN 0.626 nan 8.360 nan 0.000 0.452 260 K N -0.271 119.973 120.400 -0.260 0.000 2.011 260 K HA 0.009 4.238 4.320 -0.152 0.000 0.216 260 K C 1.909 178.417 176.600 -0.153 0.000 1.026 260 K CA 1.023 57.141 56.287 -0.281 0.000 0.987 260 K CB -0.666 31.517 32.500 -0.528 0.000 0.907 260 K HN 0.096 nan 8.250 nan 0.000 0.448 261 G N 0.655 109.329 108.800 -0.209 0.000 2.722 261 G HA2 0.078 3.947 3.960 -0.152 0.000 0.201 261 G HA3 0.078 3.947 3.960 -0.152 0.000 0.201 261 G C 1.191 175.991 174.900 -0.166 0.000 1.926 261 G CA 0.207 45.217 45.100 -0.150 0.000 0.872 261 G HN 0.324 nan 8.290 nan 0.000 0.581 262 L N -0.854 120.227 121.223 -0.236 0.000 3.468 262 L HA -0.360 3.889 4.340 -0.152 0.000 0.123 262 L C 2.536 179.268 176.870 -0.230 0.000 4.220 262 L CA 2.228 56.884 54.840 -0.307 0.000 0.847 262 L CB -1.565 40.121 42.059 -0.621 0.000 3.393 262 L HN 0.252 nan 8.230 nan 0.000 0.599 263 V N -2.600 117.170 119.914 -0.241 0.000 2.284 263 V HA -0.067 3.962 4.120 -0.152 0.000 0.236 263 V C 1.219 177.151 176.094 -0.269 0.000 1.044 263 V CA 1.201 63.324 62.300 -0.294 0.000 1.019 263 V CB -0.391 31.164 31.823 -0.447 0.000 0.657 263 V HN 0.304 nan 8.190 nan 0.000 0.465 272 P HA 0.490 nan 4.420 nan 0.000 0.274 272 P C -2.589 174.772 177.300 0.103 0.000 1.237 272 P CA -1.029 62.042 63.100 -0.049 0.000 0.793 272 P CB -0.152 31.412 31.700 -0.226 0.000 0.977 273 P HA -0.021 nan 4.420 nan 0.000 0.264 273 P C -0.824 176.591 177.300 0.192 0.000 1.193 273 P CA -0.029 63.154 63.100 0.137 0.000 0.763 273 P CB 0.057 31.815 31.700 0.096 0.000 0.810 274 Y N 3.603 123.959 120.300 0.093 0.000 2.745 274 Y HA -0.085 4.374 4.550 -0.152 0.000 0.335 274 Y C 1.333 177.262 175.900 0.048 0.000 1.212 274 Y CA 0.853 58.993 58.100 0.066 0.000 1.535 274 Y CB 0.334 38.765 38.460 -0.048 0.000 1.220 274 Y HN 0.338 nan 8.280 nan 0.000 0.531 275 K N 4.391 124.603 120.400 -0.313 0.000 2.216 275 K HA 0.089 4.318 4.320 -0.152 0.000 0.207 275 K C -0.391 176.032 176.600 -0.295 0.000 1.041 275 K CA 0.759 56.941 56.287 -0.175 0.000 0.966 275 K CB 0.406 32.849 32.500 -0.094 0.000 0.955 275 K HN 0.806 nan 8.250 nan 0.000 0.468 276 E N -0.463 119.413 120.200 -0.540 0.000 2.413 276 E HA 0.155 4.414 4.350 -0.152 0.000 0.277 276 E C 0.365 176.689 176.600 -0.460 0.000 0.958 276 E CA -0.487 55.697 56.400 -0.361 0.000 0.779 276 E CB 1.204 30.791 29.700 -0.189 0.000 1.278 276 E HN -0.153 nan 8.360 nan 0.000 0.456 277 I N 1.571 122.069 120.570 -0.120 0.000 2.208 277 I HA -0.243 3.836 4.170 -0.152 0.000 0.245 277 I C 1.884 177.937 176.117 -0.107 0.000 1.097 277 I CA 1.841 63.160 61.300 0.032 0.000 1.363 277 I CB -0.252 37.865 38.000 0.196 0.000 1.051 277 I HN 0.655 nan 8.210 nan 0.000 0.413 278 S N -0.602 114.956 115.700 -0.236 0.000 2.382 278 S HA -0.108 4.271 4.470 -0.152 0.000 0.228 278 S C 1.986 176.139 174.600 -0.745 0.000 1.027 278 S CA 1.469 59.435 58.200 -0.391 0.000 0.991 278 S CB -0.246 62.768 63.200 -0.309 0.000 0.823 278 S HN 0.368 nan 8.310 nan 0.000 0.469 279 V N 0.667 120.111 119.914 -0.783 0.000 2.719 279 V HA -0.070 3.959 4.120 -0.152 0.000 0.252 279 V C 2.067 177.691 176.094 -0.784 0.000 1.065 279 V CA 1.531 63.250 62.300 -0.969 0.000 1.086 279 V CB -0.643 30.711 31.823 -0.783 0.000 0.700 279 V HN 0.501 nan 8.190 nan 0.000 0.467 280 H N 0.420 119.172 119.070 -0.531 0.000 2.357 280 H HA -0.111 4.354 4.556 -0.151 0.000 0.301 280 H C 2.049 177.328 175.328 -0.082 0.000 1.082 280 H CA 2.140 58.041 56.048 -0.245 0.000 1.342 280 H CB -0.134 29.559 29.762 -0.116 0.000 1.389 280 H HN 0.170 nan 8.280 nan 0.000 0.511 281 V N 0.286 120.152 119.914 -0.079 0.000 2.358 281 V HA -0.213 3.816 4.120 -0.152 0.000 0.246 281 V C 2.291 178.391 176.094 0.010 0.000 1.047 281 V CA 1.776 64.073 62.300 -0.003 0.000 1.035 281 V CB -0.896 30.985 31.823 0.097 0.000 0.658 281 V HN 0.374 nan 8.190 nan 0.000 0.452 282 F N 0.329 120.130 119.950 -0.247 0.000 2.120 282 F HA -0.241 4.196 4.527 -0.151 0.000 0.300 282 F C 2.309 178.116 175.800 0.010 0.000 1.095 282 F CA 1.626 59.543 58.000 -0.138 0.000 1.249 282 F CB -0.536 38.253 39.000 -0.351 0.000 0.995 282 F HN 0.173 nan 8.300 nan 0.000 0.480 283 Y N 0.406 120.666 120.300 -0.067 0.000 2.145 283 Y HA -0.141 4.318 4.550 -0.152 0.000 0.286 283 Y C 2.706 178.496 175.900 -0.183 0.000 1.145 283 Y CA 1.355 59.363 58.100 -0.152 0.000 1.148 283 Y CB -1.231 37.158 38.460 -0.118 0.000 0.981 283 Y HN 0.040 nan 8.280 nan 0.000 0.507 284 R N -1.253 119.217 120.500 -0.051 0.000 2.120 284 R HA -0.160 4.089 4.340 -0.152 0.000 0.234 284 R C 2.254 178.548 176.300 -0.010 0.000 1.123 284 R CA 1.361 57.415 56.100 -0.076 0.000 0.975 284 R CB -0.711 29.513 30.300 -0.127 0.000 0.866 284 R HN 0.329 nan 8.270 nan 0.000 0.446 285 C N 0.312 119.609 119.300 -0.005 0.000 2.440 285 C HA -0.052 4.317 4.460 -0.152 0.000 0.278 285 C C 2.541 177.508 174.990 -0.039 0.000 1.295 285 C CA 0.533 59.557 59.018 0.010 0.000 1.738 285 C CB -0.623 27.145 27.740 0.047 0.000 1.987 285 C HN 0.518 nan 8.230 nan 0.000 0.492 286 Q N -0.706 119.029 119.800 -0.107 0.000 2.084 286 Q HA -0.199 4.050 4.340 -0.152 0.000 0.202 286 Q C 2.386 178.324 176.000 -0.104 0.000 0.978 286 Q CA 1.789 57.528 55.803 -0.107 0.000 0.844 286 Q CB -0.291 28.382 28.738 -0.108 0.000 0.898 286 Q HN 0.707 nan 8.270 nan 0.000 0.426 287 C N -0.115 119.139 119.300 -0.075 0.000 2.432 287 C HA -0.120 4.249 4.460 -0.152 0.000 0.277 287 C C 2.864 177.813 174.990 -0.068 0.000 1.249 287 C CA 1.055 60.025 59.018 -0.079 0.000 1.725 287 C CB -0.942 26.772 27.740 -0.043 0.000 2.028 287 C HN 0.574 nan 8.230 nan 0.000 0.477 288 T N 0.396 114.933 114.554 -0.030 0.000 2.665 288 T HA -0.193 4.066 4.350 -0.152 0.000 0.268 288 T C 1.806 176.466 174.700 -0.067 0.000 1.035 288 T CA 2.357 64.447 62.100 -0.016 0.000 1.151 288 T CB -0.435 68.445 68.868 0.019 0.000 0.862 288 T HN 0.604 nan 8.240 nan 0.000 0.438 289 T N 1.440 115.941 114.554 -0.089 0.000 2.720 289 T HA -0.089 4.170 4.350 -0.152 0.000 0.268 289 T C 2.050 176.638 174.700 -0.187 0.000 1.037 289 T CA 1.094 63.106 62.100 -0.147 0.000 1.144 289 T CB -0.487 68.321 68.868 -0.100 0.000 0.864 289 T HN 0.156 nan 8.240 nan 0.000 0.444 290 V N 1.296 121.087 119.914 -0.204 0.000 2.343 290 V HA -0.108 3.921 4.120 -0.152 0.000 0.247 290 V C 2.705 178.711 176.094 -0.146 0.000 1.051 290 V CA 1.512 63.667 62.300 -0.242 0.000 1.036 290 V CB -0.411 31.181 31.823 -0.385 0.000 0.654 290 V HN 0.395 nan 8.190 nan 0.000 0.451 291 E N -0.091 120.049 120.200 -0.099 0.000 2.152 291 E HA -0.138 4.121 4.350 -0.152 0.000 0.192 291 E C 2.328 178.902 176.600 -0.043 0.000 0.983 291 E CA 1.443 57.811 56.400 -0.055 0.000 0.818 291 E CB -0.153 29.533 29.700 -0.023 0.000 0.758 291 E HN 0.582 nan 8.360 nan 0.000 0.467 292 T N 0.553 115.072 114.554 -0.059 0.000 2.777 292 T HA -0.088 4.171 4.350 -0.152 0.000 0.266 292 T C 1.992 176.669 174.700 -0.038 0.000 1.040 292 T CA 1.095 63.173 62.100 -0.036 0.000 1.141 292 T CB -0.108 68.695 68.868 -0.107 0.000 0.868 292 T HN -0.007 nan 8.240 nan 0.000 0.444 293 V N 1.391 121.241 119.914 -0.106 0.000 2.594 293 V HA -0.144 3.885 4.120 -0.152 0.000 0.253 293 V C 2.549 178.607 176.094 -0.060 0.000 1.069 293 V CA 1.499 63.734 62.300 -0.108 0.000 1.082 293 V CB -0.571 31.154 31.823 -0.163 0.000 0.680 293 V HN 0.387 nan 8.190 nan 0.000 0.469 294 R N -0.191 120.276 120.500 -0.055 0.000 2.073 294 R HA -0.112 4.137 4.340 -0.152 0.000 0.229 294 R C 2.316 178.584 176.300 -0.053 0.000 1.120 294 R CA 1.464 57.537 56.100 -0.045 0.000 0.967 294 R CB -0.217 30.057 30.300 -0.043 0.000 0.862 294 R HN 0.607 nan 8.270 nan 0.000 0.436 295 E N 0.689 120.861 120.200 -0.047 0.000 2.106 295 E HA -0.160 4.099 4.350 -0.152 0.000 0.192 295 E C 2.060 178.572 176.600 -0.147 0.000 0.984 295 E CA 0.852 57.171 56.400 -0.135 0.000 0.806 295 E CB -0.040 29.624 29.700 -0.061 0.000 0.750 295 E HN 0.290 nan 8.360 nan 0.000 0.458 296 L N 0.755 122.014 121.223 0.059 0.000 2.141 296 L HA -0.149 4.100 4.340 -0.152 0.000 0.209 296 L C 2.496 179.392 176.870 0.044 0.000 1.094 296 L CA 1.066 55.996 54.840 0.151 0.000 0.763 296 L CB -0.393 41.739 42.059 0.123 0.000 0.908 296 L HN 0.169 nan 8.230 nan 0.000 0.437 297 T N -1.206 113.340 114.554 -0.013 0.000 2.708 297 T HA -0.176 4.083 4.350 -0.152 0.000 0.266 297 T C 1.760 176.429 174.700 -0.053 0.000 1.037 297 T CA 1.150 63.235 62.100 -0.025 0.000 1.146 297 T CB -0.100 68.768 68.868 -0.000 0.000 0.865 297 T HN 0.154 nan 8.240 nan 0.000 0.435 298 E N 0.565 120.727 120.200 -0.063 0.000 2.110 298 E HA -0.035 4.224 4.350 -0.152 0.000 0.193 298 E C 1.651 178.200 176.600 -0.084 0.000 0.988 298 E CA 0.561 56.913 56.400 -0.079 0.000 0.804 298 E CB -0.492 29.141 29.700 -0.112 0.000 0.745 298 E HN 0.497 nan 8.360 nan 0.000 0.458 299 F N 0.776 120.558 119.950 -0.280 0.000 2.084 299 F HA -0.084 4.351 4.527 -0.153 0.000 0.296 299 F C 2.067 177.727 175.800 -0.234 0.000 1.111 299 F CA 1.604 59.442 58.000 -0.271 0.000 1.224 299 F CB -0.859 37.974 39.000 -0.278 0.000 0.991 299 F HN 0.013 nan 8.300 nan 0.000 0.471 300 A N 0.321 122.816 122.820 -0.542 0.000 1.908 300 A HA -0.234 3.995 4.320 -0.152 0.000 0.218 300 A C 2.269 179.351 177.584 -0.837 0.000 1.181 300 A CA 2.018 53.433 52.037 -1.037 0.000 0.627 300 A CB -0.813 17.425 19.000 -1.270 0.000 0.818 300 A HN 0.493 nan 8.150 nan 0.000 0.445 301 K N -0.030 120.168 120.400 -0.336 0.000 2.147 301 K HA -0.031 4.198 4.320 -0.152 0.000 0.205 301 K C 1.794 178.386 176.600 -0.013 0.000 1.049 301 K CA 1.275 57.573 56.287 0.019 0.000 0.936 301 K CB -0.105 32.428 32.500 0.056 0.000 0.722 301 K HN 0.387 nan 8.250 nan 0.000 0.446 302 S N 0.766 116.400 115.700 -0.109 0.000 2.603 302 S HA 0.063 4.442 4.470 -0.152 0.000 0.229 302 S C 0.476 175.093 174.600 0.029 0.000 0.972 302 S CA 0.420 58.601 58.200 -0.032 0.000 0.935 302 S CB -0.156 63.013 63.200 -0.052 0.000 0.769 302 S HN 0.182 nan 8.310 nan 0.000 0.536 303 I N 2.398 122.919 120.570 -0.082 0.000 2.287 303 I HA 0.183 4.262 4.170 -0.152 0.000 0.290 303 I C -1.790 174.345 176.117 0.030 0.000 1.069 303 I CA -2.321 58.943 61.300 -0.060 0.000 1.237 303 I CB 1.444 39.361 38.000 -0.139 0.000 1.418 303 I HN -0.090 nan 8.210 nan 0.000 0.481 304 P HA -0.286 nan 4.420 nan 0.000 0.219 304 P C 1.629 178.942 177.300 0.021 0.000 1.158 304 P CA 1.794 64.882 63.100 -0.018 0.000 0.895 304 P CB 0.134 31.776 31.700 -0.097 0.000 0.792 305 S N -1.898 113.833 115.700 0.052 0.000 2.383 305 S HA -0.191 4.188 4.470 -0.152 0.000 0.227 305 S C 1.875 176.521 174.600 0.077 0.000 1.026 305 S CA 0.926 59.165 58.200 0.066 0.000 0.981 305 S CB -1.741 61.529 63.200 0.116 0.000 0.818 305 S HN 0.125 nan 8.310 nan 0.000 0.472 306 F N 2.564 122.495 119.950 -0.031 0.000 2.113 306 F HA -0.019 4.416 4.527 -0.154 0.000 0.297 306 F C 2.717 178.486 175.800 -0.051 0.000 1.103 306 F CA 1.500 59.476 58.000 -0.040 0.000 1.248 306 F CB -0.740 38.222 39.000 -0.064 0.000 0.999 306 F HN 0.265 nan 8.300 nan 0.000 0.475 307 S N -0.565 115.207 115.700 0.120 0.000 2.469 307 S HA -0.172 4.207 4.470 -0.152 0.000 0.238 307 S C 2.165 176.682 174.600 -0.138 0.000 0.998 307 S CA 1.244 59.442 58.200 -0.003 0.000 0.957 307 S CB -0.817 62.428 63.200 0.075 0.000 0.764 307 S HN 0.619 nan 8.310 nan 0.000 0.514 308 S N 0.247 115.859 115.700 -0.147 0.000 2.489 308 S HA 0.191 4.570 4.470 -0.152 0.000 0.228 308 S C 0.607 175.017 174.600 -0.316 0.000 0.995 308 S CA -0.179 57.901 58.200 -0.202 0.000 0.934 308 S CB -0.489 62.627 63.200 -0.141 0.000 0.771 308 S HN 0.441 nan 8.310 nan 0.000 0.522 309 L N 1.616 122.649 121.223 -0.318 0.000 2.452 309 L HA 0.332 4.581 4.340 -0.152 0.000 0.267 309 L C 0.035 176.711 176.870 -0.324 0.000 1.188 309 L CA -0.815 53.835 54.840 -0.316 0.000 0.821 309 L CB 0.161 42.011 42.059 -0.349 0.000 1.102 309 L HN 0.170 nan 8.230 nan 0.000 0.470 310 F N 1.778 121.650 119.950 -0.130 0.000 2.529 310 F HA -0.038 4.399 4.527 -0.150 0.000 0.365 310 F C 1.095 176.827 175.800 -0.115 0.000 1.102 310 F CA -0.017 57.925 58.000 -0.097 0.000 1.271 310 F CB 0.371 39.333 39.000 -0.063 0.000 1.120 310 F HN 0.345 nan 8.300 nan 0.000 0.579 311 L N 3.893 125.179 121.223 0.105 0.000 2.054 311 L HA -0.357 3.892 4.340 -0.152 0.000 0.220 311 L C 2.101 178.993 176.870 0.036 0.000 1.081 311 L CA 2.568 57.430 54.840 0.037 0.000 0.780 311 L CB -1.023 41.072 42.059 0.059 0.000 0.893 311 L HN 0.820 nan 8.230 nan 0.000 0.438 312 N N -2.217 116.523 118.700 0.066 0.000 2.094 312 N HA -0.237 4.412 4.740 -0.152 0.000 0.191 312 N C 1.442 176.977 175.510 0.042 0.000 1.023 312 N CA 1.511 54.589 53.050 0.047 0.000 0.857 312 N CB -0.521 37.986 38.487 0.032 0.000 1.013 312 N HN 0.317 nan 8.380 nan 0.000 0.426 313 D N 0.161 120.581 120.400 0.032 0.000 2.224 313 D HA -0.076 4.474 4.640 -0.152 0.000 0.205 313 D C 1.970 178.248 176.300 -0.035 0.000 0.965 313 D CA 0.710 54.714 54.000 0.007 0.000 0.852 313 D CB -0.121 40.676 40.800 -0.005 0.000 0.947 313 D HN 0.489 nan 8.370 nan 0.000 0.494 314 Q N -0.130 119.604 119.800 -0.110 0.000 2.119 314 Q HA -0.058 4.191 4.340 -0.152 0.000 0.201 314 Q C 2.241 178.316 176.000 0.124 0.000 0.972 314 Q CA 0.649 56.371 55.803 -0.135 0.000 0.847 314 Q CB 0.250 28.850 28.738 -0.229 0.000 0.903 314 Q HN 0.145 nan 8.270 nan 0.000 0.433 315 V N 0.226 120.188 119.914 0.081 0.000 2.307 315 V HA -0.230 3.799 4.120 -0.152 0.000 0.245 315 V C 2.170 178.330 176.094 0.109 0.000 1.045 315 V CA 2.042 64.396 62.300 0.091 0.000 1.024 315 V CB -0.598 31.261 31.823 0.061 0.000 0.651 315 V HN 0.399 nan 8.190 nan 0.000 0.449 316 T N 0.333 114.961 114.554 0.122 0.000 2.684 316 T HA -0.174 4.085 4.350 -0.152 0.000 0.267 316 T C 1.874 176.719 174.700 0.242 0.000 1.036 316 T CA 1.491 63.707 62.100 0.193 0.000 1.148 316 T CB -0.306 68.658 68.868 0.160 0.000 0.863 316 T HN 0.126 nan 8.240 nan 0.000 0.436 317 L N 0.654 121.991 121.223 0.191 0.000 2.012 317 L HA 0.023 4.272 4.340 -0.152 0.000 0.210 317 L C 2.333 179.320 176.870 0.195 0.000 1.073 317 L CA 1.509 56.475 54.840 0.210 0.000 0.748 317 L CB -1.025 41.195 42.059 0.268 0.000 0.891 317 L HN 0.287 nan 8.230 nan 0.000 0.431 318 L N -0.931 120.400 121.223 0.180 0.000 2.093 318 L HA -0.228 4.021 4.340 -0.152 0.000 0.208 318 L C 2.581 179.468 176.870 0.028 0.000 1.085 318 L CA 1.164 56.063 54.840 0.098 0.000 0.755 318 L CB -0.469 41.649 42.059 0.098 0.000 0.904 318 L HN 0.306 nan 8.230 nan 0.000 0.435 319 K N -0.024 120.392 120.400 0.028 0.000 2.026 319 K HA -0.205 4.024 4.320 -0.152 0.000 0.208 319 K C 1.690 178.185 176.600 -0.174 0.000 1.048 319 K CA 1.709 57.929 56.287 -0.110 0.000 0.929 319 K CB -0.135 32.267 32.500 -0.163 0.000 0.713 319 K HN 0.233 nan 8.250 nan 0.000 0.439 320 Y N -0.934 119.384 120.300 0.029 0.000 2.466 320 Y HA 0.176 4.635 4.550 -0.152 0.000 0.272 320 Y C 1.805 177.720 175.900 0.026 0.000 1.169 320 Y CA 0.353 58.473 58.100 0.034 0.000 1.285 320 Y CB 0.955 39.433 38.460 0.029 0.000 1.078 320 Y HN 0.235 nan 8.280 nan 0.000 0.523 321 G N -1.113 107.757 108.800 0.117 0.000 2.728 321 G HA2 -0.032 3.837 3.960 -0.152 0.000 0.203 321 G HA3 -0.032 3.837 3.960 -0.152 0.000 0.203 321 G C 1.521 176.397 174.900 -0.040 0.000 1.073 321 G CA 0.602 45.732 45.100 0.050 0.000 0.778 321 G HN 0.222 nan 8.290 nan 0.000 0.553 322 V N -0.446 119.408 119.914 -0.100 0.000 2.324 322 V HA -0.283 3.746 4.120 -0.152 0.000 0.250 322 V C 2.271 178.126 176.094 -0.400 0.000 1.060 322 V CA 2.524 64.678 62.300 -0.243 0.000 1.042 322 V CB -1.359 30.270 31.823 -0.323 0.000 0.650 322 V HN 0.380 nan 8.190 nan 0.000 0.450 323 H N 0.554 119.469 119.070 -0.259 0.000 2.389 323 H HA -0.026 4.439 4.556 -0.151 0.000 0.299 323 H C 2.438 177.453 175.328 -0.522 0.000 1.081 323 H CA 1.861 57.621 56.048 -0.479 0.000 1.345 323 H CB -0.112 29.519 29.762 -0.218 0.000 1.393 323 H HN 0.550 nan 8.280 nan 0.000 0.520 324 E N 0.251 120.388 120.200 -0.105 0.000 2.077 324 E HA -0.196 4.063 4.350 -0.152 0.000 0.193 324 E C 2.416 178.916 176.600 -0.166 0.000 0.989 324 E CA 0.794 57.147 56.400 -0.079 0.000 0.800 324 E CB -0.085 29.589 29.700 -0.044 0.000 0.746 324 E HN 0.521 nan 8.360 nan 0.000 0.452 325 A N 1.237 123.949 122.820 -0.181 0.000 1.858 325 A HA -0.178 4.051 4.320 -0.152 0.000 0.216 325 A C 2.186 179.631 177.584 -0.232 0.000 1.190 325 A CA 1.102 53.045 52.037 -0.156 0.000 0.617 325 A CB -0.645 18.290 19.000 -0.108 0.000 0.827 325 A HN 0.137 nan 8.150 nan 0.000 0.443 326 I N -1.294 119.045 120.570 -0.385 0.000 2.151 326 I HA -0.285 3.794 4.170 -0.152 0.000 0.243 326 I C 2.030 177.924 176.117 -0.371 0.000 1.080 326 I CA 1.496 62.522 61.300 -0.455 0.000 1.339 326 I CB -0.421 37.183 38.000 -0.660 0.000 1.039 326 I HN 0.311 nan 8.210 nan 0.000 0.409 327 F N 0.652 120.493 119.950 -0.182 0.000 2.604 327 F HA -0.010 4.426 4.527 -0.152 0.000 0.298 327 F C 2.358 178.031 175.800 -0.212 0.000 1.131 327 F CA 0.659 58.514 58.000 -0.241 0.000 1.457 327 F CB -1.104 37.669 39.000 -0.377 0.000 1.095 327 F HN 0.004 nan 8.300 nan 0.000 0.574 328 A N -0.721 122.061 122.820 -0.063 0.000 1.984 328 A HA 0.022 4.251 4.320 -0.152 0.000 0.214 328 A C 2.113 179.716 177.584 0.032 0.000 1.173 328 A CA 0.687 52.687 52.037 -0.062 0.000 0.673 328 A CB -0.430 18.575 19.000 0.009 0.000 0.830 328 A HN 0.297 nan 8.150 nan 0.000 0.453 329 M N -0.718 118.874 119.600 -0.013 0.000 2.509 329 M HA 0.217 4.606 4.480 -0.152 0.000 0.250 329 M C 1.747 178.042 176.300 -0.008 0.000 1.132 329 M CA 0.305 55.589 55.300 -0.026 0.000 1.080 329 M CB 0.022 32.510 32.600 -0.187 0.000 1.408 329 M HN 0.381 nan 8.290 nan 0.000 0.484 330 L N 0.140 121.369 121.223 0.010 0.000 2.141 330 L HA -0.141 4.108 4.340 -0.152 0.000 0.209 330 L C 2.629 179.531 176.870 0.053 0.000 1.094 330 L CA 1.043 55.890 54.840 0.012 0.000 0.763 330 L CB -0.307 41.770 42.059 0.029 0.000 0.908 330 L HN 0.301 nan 8.230 nan 0.000 0.437 331 A N -1.023 121.879 122.820 0.137 0.000 1.978 331 A HA -0.207 4.022 4.320 -0.152 0.000 0.220 331 A C 2.400 180.076 177.584 0.154 0.000 1.170 331 A CA 1.995 54.148 52.037 0.193 0.000 0.636 331 A CB -0.520 18.702 19.000 0.369 0.000 0.810 331 A HN 0.458 nan 8.150 nan 0.000 0.448 332 S N -0.101 115.679 115.700 0.133 0.000 2.368 332 S HA -0.144 4.235 4.470 -0.152 0.000 0.225 332 S C 1.600 176.246 174.600 0.078 0.000 1.030 332 S CA 1.563 59.823 58.200 0.099 0.000 0.999 332 S CB -0.507 62.741 63.200 0.081 0.000 0.844 332 S HN 0.816 nan 8.310 nan 0.000 0.459 333 I N -1.013 119.596 120.570 0.064 0.000 3.861 333 I HA 0.359 4.438 4.170 -0.152 0.000 0.329 333 I C -0.225 175.961 176.117 0.116 0.000 1.321 333 I CA -0.231 61.113 61.300 0.074 0.000 1.126 333 I CB 0.096 38.122 38.000 0.043 0.000 1.018 333 I HN -0.071 nan 8.210 nan 0.000 0.407 334 V N 2.848 122.837 119.914 0.125 0.000 2.815 334 V HA 0.493 4.522 4.120 -0.152 0.000 0.314 334 V C -0.382 175.852 176.094 0.235 0.000 1.064 334 V CA -0.504 61.903 62.300 0.179 0.000 0.952 334 V CB 2.050 33.920 31.823 0.080 0.000 1.020 334 V HN 0.684 nan 8.190 nan 0.000 0.439 335 N N 1.831 120.729 118.700 0.329 0.000 2.853 335 N HA 0.330 4.979 4.740 -0.152 0.000 0.258 335 N C 0.420 176.104 175.510 0.289 0.000 1.444 335 N CA -0.761 52.452 53.050 0.271 0.000 0.837 335 N CB 1.912 40.533 38.487 0.223 0.000 1.489 335 N HN 0.547 nan 8.380 nan 0.000 0.529 336 K N -0.814 119.697 120.400 0.186 0.000 2.362 336 K HA -0.138 4.091 4.320 -0.152 0.000 0.202 336 K C -0.182 176.454 176.600 0.060 0.000 1.045 336 K CA 1.675 58.032 56.287 0.118 0.000 0.936 336 K CB -0.176 32.368 32.500 0.072 0.000 0.747 336 K HN 0.433 nan 8.250 nan 0.000 0.467 337 D N 0.076 120.563 120.400 0.145 0.000 2.441 337 D HA 0.180 4.729 4.640 -0.152 0.000 0.210 337 D C 0.793 177.180 176.300 0.144 0.000 1.102 337 D CA 0.708 54.792 54.000 0.140 0.000 0.840 337 D CB 1.328 42.253 40.800 0.209 0.000 0.990 337 D HN 0.449 nan 8.370 nan 0.000 0.505 338 G N 0.435 109.334 108.800 0.166 0.000 2.367 338 G HA2 0.398 4.267 3.960 -0.152 0.000 0.272 338 G HA3 0.398 4.267 3.960 -0.152 0.000 0.272 338 G C -2.108 172.815 174.900 0.039 0.000 1.271 338 G CA -0.512 44.512 45.100 -0.126 0.000 0.893 338 G HN 0.129 nan 8.290 nan 0.000 0.485 339 L N -2.186 118.806 121.223 -0.386 0.000 2.540 339 L HA 0.870 5.119 4.340 -0.152 0.000 0.256 339 L C -0.643 176.130 176.870 -0.162 0.000 1.001 339 L CA -1.110 53.683 54.840 -0.078 0.000 0.843 339 L CB 1.375 43.461 42.059 0.045 0.000 1.436 339 L HN 0.625 nan 8.230 nan 0.000 0.410 340 L N 2.047 123.318 121.223 0.079 0.000 2.418 340 L HA 0.832 5.082 4.340 -0.152 0.000 0.265 340 L C 0.030 176.929 176.870 0.048 0.000 1.143 340 L CA -0.786 54.123 54.840 0.114 0.000 0.809 340 L CB 1.491 43.624 42.059 0.124 0.000 1.124 340 L HN 0.709 nan 8.230 nan 0.000 0.456 341 V N -0.604 119.326 119.914 0.027 0.000 3.114 341 V HA 0.835 4.865 4.120 -0.152 0.000 0.308 341 V C 0.046 176.064 176.094 -0.125 0.000 1.168 341 V CA -0.860 61.446 62.300 0.011 0.000 1.015 341 V CB 1.450 33.328 31.823 0.090 0.000 1.050 341 V HN 1.044 nan 8.190 nan 0.000 0.433 342 A N 2.356 125.102 122.820 -0.123 0.000 2.136 342 A HA -0.150 4.079 4.320 -0.152 0.000 0.274 342 A C 0.917 178.396 177.584 -0.174 0.000 1.388 342 A CA 1.097 52.976 52.037 -0.263 0.000 0.741 342 A CB -2.310 16.146 19.000 -0.905 0.000 1.173 342 A HN 2.197 nan 8.150 nan 0.000 0.329 343 N N -1.666 116.993 118.700 -0.067 0.000 2.708 343 N HA -0.180 4.469 4.740 -0.152 0.000 0.249 343 N C 1.449 176.934 175.510 -0.042 0.000 1.097 343 N CA 2.837 55.862 53.050 -0.041 0.000 0.710 343 N CB -1.342 37.123 38.487 -0.036 0.000 1.032 343 N HN 2.522 nan 8.380 nan 0.000 0.551 344 G N -2.032 106.743 108.800 -0.042 0.000 2.148 344 G HA2 -0.343 3.526 3.960 -0.152 0.000 0.254 344 G HA3 -0.343 3.526 3.960 -0.152 0.000 0.254 344 G C 0.775 175.659 174.900 -0.026 0.000 0.981 344 G CA 1.319 46.405 45.100 -0.024 0.000 0.670 344 G HN 1.202 nan 8.290 nan 0.000 0.528 345 S N -0.922 114.736 115.700 -0.071 0.000 2.593 345 S HA 0.561 4.940 4.470 -0.152 0.000 0.217 345 S C 1.070 175.641 174.600 -0.049 0.000 0.966 345 S CA 0.844 59.002 58.200 -0.070 0.000 0.914 345 S CB 0.953 64.075 63.200 -0.130 0.000 0.776 345 S HN 1.774 nan 8.310 nan 0.000 0.523 346 G N 0.313 109.090 108.800 -0.040 0.000 2.660 346 G HA2 0.612 4.481 3.960 -0.152 0.000 0.294 346 G HA3 0.612 4.481 3.960 -0.152 0.000 0.294 346 G C -1.952 173.037 174.900 0.149 0.000 1.369 346 G CA -0.907 44.220 45.100 0.044 0.000 0.912 346 G HN 0.250 nan 8.290 nan 0.000 0.479 347 F N 2.309 122.269 119.950 0.018 0.000 2.716 347 F HA 0.517 4.953 4.527 -0.152 0.000 0.354 347 F C -0.676 175.155 175.800 0.050 0.000 1.168 347 F CA -0.741 57.277 58.000 0.030 0.000 1.045 347 F CB 1.687 40.690 39.000 0.005 0.000 1.311 347 F HN 0.344 nan 8.300 nan 0.000 0.477 348 V N 4.871 124.588 119.914 -0.329 0.000 2.488 348 V HA 0.218 4.247 4.120 -0.152 0.000 0.277 348 V C 0.552 176.429 176.094 -0.361 0.000 1.046 348 V CA -0.177 62.008 62.300 -0.191 0.000 0.986 348 V CB 1.248 33.092 31.823 0.036 0.000 0.989 348 V HN 0.815 nan 8.190 nan 0.000 0.475 349 T N 2.778 117.262 114.554 -0.117 0.000 2.919 349 T HA 0.170 4.429 4.350 -0.152 0.000 0.302 349 T C 1.127 175.835 174.700 0.014 0.000 1.031 349 T CA -0.330 61.746 62.100 -0.039 0.000 1.127 349 T CB 0.826 69.769 68.868 0.125 0.000 0.952 349 T HN 0.656 nan 8.240 nan 0.000 0.540 350 R N 0.996 121.417 120.500 -0.132 0.000 2.096 350 R HA -0.117 4.132 4.340 -0.152 0.000 0.235 350 R C 2.124 178.336 176.300 -0.148 0.000 1.127 350 R CA 1.186 57.072 56.100 -0.357 0.000 0.968 350 R CB -0.150 29.729 30.300 -0.701 0.000 0.861 350 R HN 0.755 nan 8.270 nan 0.000 0.440 351 E N 0.211 120.389 120.200 -0.036 0.000 2.038 351 E HA -0.233 4.026 4.350 -0.152 0.000 0.195 351 E C 1.630 178.289 176.600 0.099 0.000 1.000 351 E CA 1.368 57.784 56.400 0.028 0.000 0.803 351 E CB -0.437 29.302 29.700 0.066 0.000 0.750 351 E HN 0.356 nan 8.360 nan 0.000 0.448 352 F N 0.800 120.766 119.950 0.027 0.000 2.269 352 F HA -0.189 4.247 4.527 -0.152 0.000 0.301 352 F C 1.923 177.756 175.800 0.056 0.000 1.082 352 F CA 0.707 58.741 58.000 0.056 0.000 1.360 352 F CB 0.019 39.067 39.000 0.081 0.000 1.041 352 F HN -0.001 nan 8.300 nan 0.000 0.512 353 L N 0.517 121.765 121.223 0.041 0.000 2.156 353 L HA -0.029 4.221 4.340 -0.152 0.000 0.208 353 L C 2.453 179.285 176.870 -0.063 0.000 1.095 353 L CA 1.433 56.257 54.840 -0.027 0.000 0.770 353 L CB -1.112 41.047 42.059 0.167 0.000 0.914 353 L HN 0.102 nan 8.230 nan 0.000 0.439 354 R N -1.590 118.883 120.500 -0.046 0.000 2.115 354 R HA -0.023 4.226 4.340 -0.152 0.000 0.226 354 R C 2.212 178.476 176.300 -0.060 0.000 1.100 354 R CA 1.022 57.100 56.100 -0.037 0.000 0.980 354 R CB -0.194 30.085 30.300 -0.035 0.000 0.875 354 R HN 0.205 nan 8.270 nan 0.000 0.445 355 S N 0.967 116.612 115.700 -0.092 0.000 2.465 355 S HA -0.019 4.360 4.470 -0.152 0.000 0.241 355 S C 0.756 175.275 174.600 -0.134 0.000 1.000 355 S CA 0.526 58.669 58.200 -0.096 0.000 0.964 355 S CB -0.168 62.984 63.200 -0.079 0.000 0.763 355 S HN 0.165 nan 8.310 nan 0.000 0.512 356 L N 1.910 123.023 121.223 -0.183 0.000 2.461 356 L HA 0.150 4.399 4.340 -0.152 0.000 0.272 356 L C 1.133 177.980 176.870 -0.039 0.000 1.197 356 L CA -0.431 54.324 54.840 -0.143 0.000 0.836 356 L CB 0.136 42.110 42.059 -0.142 0.000 1.105 356 L HN 0.124 nan 8.230 nan 0.000 0.477 357 R N 2.443 122.939 120.500 -0.006 0.000 2.501 357 R HA -0.141 4.108 4.340 -0.152 0.000 0.319 357 R C 1.036 177.367 176.300 0.052 0.000 0.913 357 R CA 0.168 56.288 56.100 0.034 0.000 1.104 357 R CB 0.266 30.602 30.300 0.060 0.000 0.901 357 R HN 0.574 nan 8.270 nan 0.000 0.407 358 K N 6.267 126.660 120.400 -0.013 0.000 2.413 358 K HA -0.248 3.981 4.320 -0.152 0.000 0.205 358 K C -1.010 175.513 176.600 -0.127 0.000 0.830 358 K CA 2.838 59.090 56.287 -0.058 0.000 0.991 358 K CB -1.105 31.354 32.500 -0.068 0.000 1.171 358 K HN 0.574 nan 8.250 nan 0.000 0.553 359 P HA -0.190 nan 4.420 nan 0.000 0.215 359 P C 1.326 178.303 177.300 -0.539 0.000 1.157 359 P CA 2.011 64.825 63.100 -0.478 0.000 0.874 359 P CB -0.227 31.030 31.700 -0.738 0.000 0.790 360 F N 0.945 120.763 119.950 -0.219 0.000 2.367 360 F HA -0.037 4.399 4.527 -0.152 0.000 0.298 360 F C 2.686 178.443 175.800 -0.071 0.000 1.094 360 F CA 1.321 59.197 58.000 -0.207 0.000 1.409 360 F CB -1.424 37.416 39.000 -0.268 0.000 1.064 360 F HN 0.002 nan 8.300 nan 0.000 0.528 361 S N -0.665 115.085 115.700 0.083 0.000 2.481 361 S HA -0.134 4.245 4.470 -0.152 0.000 0.231 361 S C 1.399 176.026 174.600 0.045 0.000 0.996 361 S CA 1.153 59.386 58.200 0.054 0.000 0.942 361 S CB -0.429 62.777 63.200 0.010 0.000 0.768 361 S HN 0.277 nan 8.310 nan 0.000 0.520 362 D N 2.279 122.682 120.400 0.005 0.000 2.194 362 D HA 0.021 4.570 4.640 -0.152 0.000 0.204 362 D C 1.891 178.209 176.300 0.029 0.000 0.964 362 D CA 0.768 54.764 54.000 -0.006 0.000 0.846 362 D CB -0.312 40.451 40.800 -0.063 0.000 0.962 362 D HN 0.596 nan 8.370 nan 0.000 0.490 363 I N -1.014 119.598 120.570 0.070 0.000 3.646 363 I HA 0.097 4.176 4.170 -0.152 0.000 0.301 363 I C 1.200 177.402 176.117 0.143 0.000 1.276 363 I CA 0.487 61.873 61.300 0.143 0.000 1.254 363 I CB -0.773 37.383 38.000 0.260 0.000 1.020 363 I HN -0.074 nan 8.210 nan 0.000 0.473 364 I N 0.384 121.036 120.570 0.137 0.000 3.132 364 I HA -0.014 4.065 4.170 -0.152 0.000 0.255 364 I C 2.333 178.589 176.117 0.231 0.000 1.118 364 I CA 0.389 61.794 61.300 0.176 0.000 1.463 364 I CB -0.117 38.030 38.000 0.245 0.000 1.356 364 I HN 0.074 nan 8.210 nan 0.000 0.463 365 E N 2.065 122.398 120.200 0.222 0.000 2.086 365 E HA -0.219 4.040 4.350 -0.152 0.000 0.200 365 E C -0.795 175.922 176.600 0.194 0.000 1.012 365 E CA 2.230 58.773 56.400 0.239 0.000 0.812 365 E CB -1.305 28.464 29.700 0.116 0.000 0.743 365 E HN 0.234 nan 8.360 nan 0.000 0.453 366 P HA -0.145 nan 4.420 nan 0.000 0.216 366 P C 0.806 178.113 177.300 0.013 0.000 1.150 366 P CA 1.884 65.003 63.100 0.032 0.000 0.843 366 P CB 0.031 31.704 31.700 -0.045 0.000 0.787 367 K N -1.456 118.892 120.400 -0.086 0.000 2.057 367 K HA -0.107 4.122 4.320 -0.152 0.000 0.207 367 K C 1.776 178.354 176.600 -0.036 0.000 1.049 367 K CA 1.496 57.681 56.287 -0.171 0.000 0.931 367 K CB -1.220 31.098 32.500 -0.303 0.000 0.714 367 K HN 0.119 nan 8.250 nan 0.000 0.440 368 F N 1.406 121.401 119.950 0.074 0.000 2.113 368 F HA -0.130 4.307 4.527 -0.151 0.000 0.297 368 F C 2.035 177.893 175.800 0.097 0.000 1.103 368 F CA 1.368 59.422 58.000 0.090 0.000 1.248 368 F CB -0.390 38.649 39.000 0.064 0.000 0.999 368 F HN 0.110 nan 8.300 nan 0.000 0.475 369 E N -0.547 119.818 120.200 0.275 0.000 2.070 369 E HA -0.282 3.977 4.350 -0.152 0.000 0.197 369 E C 2.054 178.756 176.600 0.170 0.000 1.004 369 E CA 1.800 58.309 56.400 0.182 0.000 0.805 369 E CB -0.534 29.250 29.700 0.140 0.000 0.744 369 E HN 0.430 nan 8.360 nan 0.000 0.451 370 F N 1.308 121.291 119.950 0.055 0.000 2.113 370 F HA -0.102 4.333 4.527 -0.153 0.000 0.297 370 F C 2.229 178.094 175.800 0.107 0.000 1.103 370 F CA 1.320 59.353 58.000 0.055 0.000 1.248 370 F CB -0.354 38.641 39.000 -0.008 0.000 0.999 370 F HN -0.041 nan 8.300 nan 0.000 0.475 371 A N 0.200 123.170 122.820 0.249 0.000 1.883 371 A HA -0.174 4.055 4.320 -0.152 0.000 0.217 371 A C 2.286 179.928 177.584 0.097 0.000 1.186 371 A CA 2.317 54.468 52.037 0.190 0.000 0.624 371 A CB -1.474 17.626 19.000 0.167 0.000 0.822 371 A HN 0.298 nan 8.150 nan 0.000 0.444 372 V N -0.094 119.882 119.914 0.103 0.000 2.295 372 V HA -0.282 3.747 4.120 -0.152 0.000 0.246 372 V C 2.506 178.595 176.094 -0.008 0.000 1.049 372 V CA 2.430 64.774 62.300 0.072 0.000 1.024 372 V CB -0.694 31.186 31.823 0.095 0.000 0.648 372 V HN 0.572 nan 8.190 nan 0.000 0.447 373 K N -0.935 119.432 120.400 -0.054 0.000 2.057 373 K HA -0.181 4.048 4.320 -0.152 0.000 0.207 373 K C 2.074 178.573 176.600 -0.167 0.000 1.049 373 K CA 1.733 57.956 56.287 -0.108 0.000 0.931 373 K CB -0.268 32.158 32.500 -0.124 0.000 0.714 373 K HN 0.409 nan 8.250 nan 0.000 0.440 374 F N 2.124 121.815 119.950 -0.433 0.000 2.234 374 F HA -0.129 4.307 4.527 -0.153 0.000 0.299 374 F C 1.538 177.205 175.800 -0.223 0.000 1.087 374 F CA 1.198 58.940 58.000 -0.431 0.000 1.340 374 F CB -0.059 38.573 39.000 -0.613 0.000 1.031 374 F HN 0.069 nan 8.300 nan 0.000 0.500 375 N N 0.333 118.952 118.700 -0.135 0.000 2.494 375 N HA 0.001 4.651 4.740 -0.152 0.000 0.182 375 N C 1.766 177.182 175.510 -0.158 0.000 1.076 375 N CA 0.892 53.863 53.050 -0.133 0.000 0.908 375 N CB -0.340 38.143 38.487 -0.007 0.000 0.967 375 N HN 0.361 nan 8.380 nan 0.000 0.449 376 A N 0.123 122.844 122.820 -0.165 0.000 2.119 376 A HA 0.090 4.320 4.320 -0.152 0.000 0.216 376 A C 1.795 179.278 177.584 -0.167 0.000 1.152 376 A CA 0.366 52.325 52.037 -0.130 0.000 0.708 376 A CB -0.266 18.674 19.000 -0.099 0.000 0.805 376 A HN 0.213 nan 8.150 nan 0.000 0.460 377 L N -0.392 120.663 121.223 -0.280 0.000 2.612 377 L HA 0.068 4.317 4.340 -0.152 0.000 0.230 377 L C 0.043 176.758 176.870 -0.257 0.000 1.140 377 L CA -0.017 54.642 54.840 -0.301 0.000 0.896 377 L CB -0.647 41.137 42.059 -0.458 0.000 1.065 377 L HN 0.416 nan 8.230 nan 0.000 0.447 378 E N 1.164 121.248 120.200 -0.193 0.000 2.202 378 E HA -0.227 4.032 4.350 -0.152 0.000 0.214 378 E C -0.221 176.354 176.600 -0.043 0.000 1.303 378 E CA 0.136 56.477 56.400 -0.098 0.000 0.714 378 E CB -1.281 28.401 29.700 -0.031 0.000 1.130 378 E HN 0.504 nan 8.360 nan 0.000 0.356 379 L N 1.201 122.329 121.223 -0.158 0.000 2.417 379 L HA 0.176 4.425 4.340 -0.152 0.000 0.268 379 L C 1.010 177.874 176.870 -0.011 0.000 1.158 379 L CA -0.404 54.384 54.840 -0.086 0.000 0.819 379 L CB 0.348 42.260 42.059 -0.244 0.000 1.112 379 L HN 0.155 nan 8.230 nan 0.000 0.458 380 D N -0.174 120.251 120.400 0.043 0.000 2.440 380 D HA 0.085 4.634 4.640 -0.152 0.000 0.258 380 D C 0.287 176.592 176.300 0.008 0.000 1.092 380 D CA -0.655 53.360 54.000 0.025 0.000 1.016 380 D CB 0.766 41.570 40.800 0.007 0.000 1.141 380 D HN 0.375 nan 8.370 nan 0.000 0.552 381 D N -0.498 119.924 120.400 0.036 0.000 2.190 381 D HA -0.177 4.372 4.640 -0.152 0.000 0.200 381 D C 1.890 178.062 176.300 -0.213 0.000 0.992 381 D CA 1.890 55.881 54.000 -0.016 0.000 0.854 381 D CB -0.091 40.856 40.800 0.247 0.000 0.936 381 D HN 0.525 nan 8.370 nan 0.000 0.462 382 S N 0.701 116.259 115.700 -0.236 0.000 2.402 382 S HA -0.138 4.241 4.470 -0.152 0.000 0.229 382 S C 1.494 175.944 174.600 -0.250 0.000 1.021 382 S CA 0.866 58.758 58.200 -0.513 0.000 0.974 382 S CB 0.004 62.883 63.200 -0.535 0.000 0.800 382 S HN 0.066 nan 8.310 nan 0.000 0.484 383 D N 2.074 122.457 120.400 -0.028 0.000 2.103 383 D HA 0.043 4.592 4.640 -0.152 0.000 0.199 383 D C 2.081 178.404 176.300 0.039 0.000 0.978 383 D CA 0.946 54.993 54.000 0.078 0.000 0.829 383 D CB -0.513 40.343 40.800 0.093 0.000 0.981 383 D HN 0.365 nan 8.370 nan 0.000 0.464 384 L N 1.096 122.298 121.223 -0.035 0.000 2.079 384 L HA -0.191 4.058 4.340 -0.152 0.000 0.210 384 L C 2.607 179.441 176.870 -0.059 0.000 1.081 384 L CA 1.084 55.934 54.840 0.016 0.000 0.752 384 L CB -0.448 41.603 42.059 -0.012 0.000 0.896 384 L HN -0.025 nan 8.230 nan 0.000 0.433 385 A N 0.314 122.915 122.820 -0.365 0.000 1.865 385 A HA -0.204 4.025 4.320 -0.152 0.000 0.217 385 A C 2.215 179.905 177.584 0.177 0.000 1.191 385 A CA 1.737 53.644 52.037 -0.215 0.000 0.623 385 A CB -0.789 18.120 19.000 -0.152 0.000 0.826 385 A HN 0.390 nan 8.150 nan 0.000 0.444 386 L N -2.373 118.928 121.223 0.130 0.000 2.156 386 L HA -0.091 4.158 4.340 -0.152 0.000 0.208 386 L C 2.448 179.491 176.870 0.288 0.000 1.095 386 L CA 1.031 55.999 54.840 0.213 0.000 0.770 386 L CB -0.492 41.668 42.059 0.169 0.000 0.914 386 L HN 0.461 nan 8.230 nan 0.000 0.439 387 F N 1.027 121.062 119.950 0.141 0.000 2.075 387 F HA -0.221 4.213 4.527 -0.155 0.000 0.297 387 F C 2.242 178.140 175.800 0.164 0.000 1.113 387 F CA 1.504 59.599 58.000 0.160 0.000 1.218 387 F CB -0.132 38.974 39.000 0.178 0.000 0.984 387 F HN -0.133 nan 8.300 nan 0.000 0.472 388 I N 0.633 121.351 120.570 0.247 0.000 2.361 388 I HA -0.239 3.840 4.170 -0.152 0.000 0.251 388 I C 2.581 178.823 176.117 0.208 0.000 1.133 388 I CA 1.422 62.819 61.300 0.162 0.000 1.413 388 I CB -1.233 36.900 38.000 0.221 0.000 1.073 388 I HN 0.218 nan 8.210 nan 0.000 0.424 389 A N 0.130 123.139 122.820 0.314 0.000 1.933 389 A HA -0.123 4.106 4.320 -0.152 0.000 0.218 389 A C 2.510 180.159 177.584 0.107 0.000 1.175 389 A CA 1.728 53.895 52.037 0.217 0.000 0.628 389 A CB -1.019 18.105 19.000 0.207 0.000 0.814 389 A HN 0.395 nan 8.150 nan 0.000 0.444 390 A N -0.410 122.456 122.820 0.077 0.000 2.019 390 A HA -0.017 4.212 4.320 -0.152 0.000 0.219 390 A C 2.083 179.637 177.584 -0.050 0.000 1.164 390 A CA 1.383 53.435 52.037 0.025 0.000 0.644 390 A CB -0.496 18.506 19.000 0.005 0.000 0.805 390 A HN 0.511 nan 8.150 nan 0.000 0.449 391 I N -0.520 119.980 120.570 -0.116 0.000 2.233 391 I HA -0.194 3.885 4.170 -0.152 0.000 0.243 391 I C 2.220 178.328 176.117 -0.015 0.000 1.093 391 I CA 1.132 62.362 61.300 -0.116 0.000 1.380 391 I CB -0.227 37.667 38.000 -0.177 0.000 1.067 391 I HN 0.284 nan 8.210 nan 0.000 0.413 392 I N 0.338 120.921 120.570 0.021 0.000 2.286 392 I HA -0.234 3.845 4.170 -0.152 0.000 0.248 392 I C 0.948 177.127 176.117 0.103 0.000 1.115 392 I CA 1.231 62.561 61.300 0.051 0.000 1.392 392 I CB -0.094 37.906 38.000 0.000 0.000 1.065 392 I HN 0.128 nan 8.210 nan 0.000 0.418 393 L N 1.323 122.606 121.223 0.099 0.000 2.719 393 L HA 0.158 4.407 4.340 -0.152 0.000 0.236 393 L C -0.141 176.782 176.870 0.089 0.000 1.285 393 L CA -0.130 54.790 54.840 0.134 0.000 1.222 393 L CB 0.429 42.583 42.059 0.158 0.000 1.493 393 L HN 0.246 nan 8.230 nan 0.000 0.415 394 C N 0.399 119.743 119.300 0.072 0.000 2.265 394 C HA 0.465 4.834 4.460 -0.152 0.000 0.332 394 C C 1.953 176.965 174.990 0.038 0.000 1.248 394 C CA -0.556 58.487 59.018 0.042 0.000 1.727 394 C CB 0.013 27.769 27.740 0.027 0.000 2.348 394 C HN 0.875 nan 8.230 nan 0.000 0.519 395 G N 3.791 112.610 108.800 0.031 0.000 2.509 395 G HA2 -0.099 3.770 3.960 -0.152 0.000 0.218 395 G HA3 -0.099 3.770 3.960 -0.152 0.000 0.218 395 G C 0.878 175.779 174.900 0.001 0.000 1.124 395 G CA 0.944 46.057 45.100 0.021 0.000 0.776 395 G HN 0.948 nan 8.290 nan 0.000 0.547 396 D N -0.024 120.369 120.400 -0.011 0.000 2.895 396 D HA 0.106 4.655 4.640 -0.152 0.000 0.258 396 D C -0.049 176.200 176.300 -0.084 0.000 1.311 396 D CA -0.547 53.432 54.000 -0.035 0.000 0.843 396 D CB 0.266 41.051 40.800 -0.025 0.000 1.055 396 D HN -0.086 nan 8.370 nan 0.000 0.486 397 R N 1.231 121.672 120.500 -0.097 0.000 2.441 397 R HA 0.357 4.606 4.340 -0.152 0.000 0.284 397 R C -2.444 173.691 176.300 -0.275 0.000 1.070 397 R CA -2.180 53.783 56.100 -0.228 0.000 1.047 397 R CB -0.086 30.143 30.300 -0.118 0.000 1.016 397 R HN 0.106 nan 8.270 nan 0.000 0.477 398 P HA 0.042 nan 4.420 nan 0.000 0.263 398 P C 0.536 177.760 177.300 -0.126 0.000 1.195 398 P CA 0.841 63.759 63.100 -0.302 0.000 0.762 398 P CB 0.454 31.913 31.700 -0.403 0.000 0.799 399 G N 2.619 111.394 108.800 -0.041 0.000 2.143 399 G HA2 -0.261 3.608 3.960 -0.152 0.000 0.249 399 G HA3 -0.261 3.608 3.960 -0.152 0.000 0.249 399 G C 0.063 174.972 174.900 0.014 0.000 0.981 399 G CA -0.568 44.539 45.100 0.011 0.000 0.665 399 G HN 0.491 nan 8.290 nan 0.000 0.528 400 L N 0.575 121.796 121.223 -0.003 0.000 2.534 400 L HA 0.229 4.478 4.340 -0.152 0.000 0.271 400 L C 2.083 178.959 176.870 0.011 0.000 1.178 400 L CA 0.198 55.044 54.840 0.010 0.000 0.907 400 L CB 0.826 42.886 42.059 0.002 0.000 1.164 400 L HN 0.447 nan 8.230 nan 0.000 0.482 401 M N 3.836 123.446 119.600 0.017 0.000 2.098 401 M HA -0.128 4.261 4.480 -0.152 0.000 0.262 401 M C 0.878 177.190 176.300 0.019 0.000 1.072 401 M CA 1.662 56.970 55.300 0.013 0.000 1.133 401 M CB 0.120 32.727 32.600 0.012 0.000 1.344 401 M HN 0.641 nan 8.290 nan 0.000 0.414 402 N N 0.663 119.382 118.700 0.031 0.000 2.936 402 N HA 0.201 4.850 4.740 -0.152 0.000 0.243 402 N C 0.436 175.958 175.510 0.020 0.000 1.149 402 N CA -0.455 52.614 53.050 0.031 0.000 0.914 402 N CB 0.905 39.423 38.487 0.053 0.000 1.179 402 N HN 0.064 nan 8.380 nan 0.000 0.502 403 V N 3.537 123.459 119.914 0.015 0.000 2.295 403 V HA -0.108 3.921 4.120 -0.152 0.000 0.246 403 V C -0.844 175.259 176.094 0.014 0.000 1.049 403 V CA 1.519 63.827 62.300 0.012 0.000 1.024 403 V CB -1.075 30.752 31.823 0.007 0.000 0.648 403 V HN 0.563 nan 8.190 nan 0.000 0.447 404 P HA -0.168 nan 4.420 nan 0.000 0.216 404 P C 1.707 179.013 177.300 0.011 0.000 1.150 404 P CA 1.295 64.401 63.100 0.011 0.000 0.837 404 P CB -0.032 31.673 31.700 0.009 0.000 0.786 405 R N -0.000 120.506 120.500 0.011 0.000 2.066 405 R HA -0.074 4.175 4.340 -0.152 0.000 0.232 405 R C 1.898 178.208 176.300 0.016 0.000 1.131 405 R CA 1.656 57.760 56.100 0.008 0.000 0.955 405 R CB -1.515 28.786 30.300 0.001 0.000 0.851 405 R HN -0.017 nan 8.270 nan 0.000 0.432 406 V N 1.124 121.051 119.914 0.022 0.000 2.427 406 V HA -0.161 3.868 4.120 -0.152 0.000 0.248 406 V C 2.022 178.143 176.094 0.045 0.000 1.051 406 V CA 2.077 64.402 62.300 0.041 0.000 1.048 406 V CB -0.478 31.371 31.823 0.042 0.000 0.666 406 V HN 0.412 nan 8.190 nan 0.000 0.456 407 E N 0.226 120.445 120.200 0.031 0.000 2.150 407 E HA -0.143 4.116 4.350 -0.152 0.000 0.193 407 E C 2.308 178.924 176.600 0.026 0.000 0.985 407 E CA 1.188 57.606 56.400 0.030 0.000 0.814 407 E CB -0.219 29.494 29.700 0.022 0.000 0.752 407 E HN 0.615 nan 8.360 nan 0.000 0.466 408 A N 1.142 123.972 122.820 0.017 0.000 1.897 408 A HA -0.100 4.129 4.320 -0.152 0.000 0.215 408 A C 2.127 179.711 177.584 -0.000 0.000 1.181 408 A CA 0.736 52.775 52.037 0.003 0.000 0.620 408 A CB -0.401 18.595 19.000 -0.005 0.000 0.821 408 A HN 0.105 nan 8.150 nan 0.000 0.443 409 I N -0.486 120.098 120.570 0.024 0.000 2.315 409 I HA -0.281 3.798 4.170 -0.152 0.000 0.248 409 I C 2.767 178.925 176.117 0.069 0.000 1.117 409 I CA 1.682 63.011 61.300 0.048 0.000 1.404 409 I CB -0.376 37.686 38.000 0.103 0.000 1.071 409 I HN 0.538 nan 8.210 nan 0.000 0.419 410 Q N 1.159 121.003 119.800 0.074 0.000 2.084 410 Q HA -0.304 3.945 4.340 -0.152 0.000 0.202 410 Q C 1.798 177.845 176.000 0.079 0.000 0.978 410 Q CA 2.366 58.221 55.803 0.087 0.000 0.844 410 Q CB -0.067 28.715 28.738 0.072 0.000 0.898 410 Q HN 0.442 nan 8.270 nan 0.000 0.426 411 D N -0.912 119.516 120.400 0.047 0.000 2.117 411 D HA -0.143 4.406 4.640 -0.152 0.000 0.197 411 D C 1.597 177.901 176.300 0.005 0.000 0.987 411 D CA 1.945 55.968 54.000 0.039 0.000 0.829 411 D CB -0.049 40.761 40.800 0.016 0.000 0.961 411 D HN 0.277 nan 8.370 nan 0.000 0.460 412 T N 0.021 114.533 114.554 -0.070 0.000 2.708 412 T HA -0.124 4.135 4.350 -0.152 0.000 0.266 412 T C 2.073 176.685 174.700 -0.147 0.000 1.037 412 T CA 1.145 63.113 62.100 -0.220 0.000 1.146 412 T CB -0.298 68.299 68.868 -0.451 0.000 0.865 412 T HN 0.210 nan 8.240 nan 0.000 0.435 413 I N 0.838 121.432 120.570 0.040 0.000 2.163 413 I HA -0.166 3.913 4.170 -0.152 0.000 0.243 413 I C 2.321 178.593 176.117 0.258 0.000 1.085 413 I CA 1.322 62.791 61.300 0.283 0.000 1.347 413 I CB -0.484 37.701 38.000 0.308 0.000 1.044 413 I HN 0.204 nan 8.210 nan 0.000 0.408 414 L N 0.098 121.458 121.223 0.229 0.000 2.056 414 L HA -0.175 4.074 4.340 -0.152 0.000 0.207 414 L C 2.764 179.793 176.870 0.264 0.000 1.078 414 L CA 1.368 56.417 54.840 0.349 0.000 0.749 414 L CB -0.682 41.605 42.059 0.381 0.000 0.901 414 L HN 0.188 nan 8.230 nan 0.000 0.433 415 R N 0.127 120.698 120.500 0.118 0.000 2.120 415 R HA -0.137 4.112 4.340 -0.152 0.000 0.234 415 R C 2.423 178.777 176.300 0.090 0.000 1.123 415 R CA 1.258 57.367 56.100 0.016 0.000 0.975 415 R CB -0.457 29.820 30.300 -0.039 0.000 0.866 415 R HN 0.370 nan 8.270 nan 0.000 0.446 416 A N 1.341 124.259 122.820 0.163 0.000 1.873 416 A HA -0.147 4.082 4.320 -0.152 0.000 0.215 416 A C 2.081 179.858 177.584 0.322 0.000 1.186 416 A CA 0.956 53.166 52.037 0.287 0.000 0.616 416 A CB -0.452 18.772 19.000 0.374 0.000 0.823 416 A HN 0.220 nan 8.150 nan 0.000 0.442 417 L N 0.247 121.658 121.223 0.314 0.000 2.017 417 L HA -0.171 4.078 4.340 -0.152 0.000 0.208 417 L C 2.274 179.317 176.870 0.289 0.000 1.073 417 L CA 2.769 57.826 54.840 0.363 0.000 0.745 417 L CB -0.834 41.520 42.059 0.493 0.000 0.894 417 L HN 0.616 nan 8.230 nan 0.000 0.432 418 E N -1.329 118.897 120.200 0.043 0.000 2.058 418 E HA -0.311 3.948 4.350 -0.152 0.000 0.194 418 E C 2.192 178.777 176.600 -0.026 0.000 0.997 418 E CA 1.684 57.872 56.400 -0.352 0.000 0.801 418 E CB -0.386 28.763 29.700 -0.919 0.000 0.746 418 E HN 0.502 nan 8.360 nan 0.000 0.450 419 F N 0.721 120.628 119.950 -0.071 0.000 2.171 419 F HA -0.159 4.371 4.527 0.005 0.000 0.300 419 F C 2.220 178.052 175.800 0.054 0.000 1.090 419 F CA 2.105 60.098 58.000 -0.012 0.000 1.293 419 F CB -0.612 38.396 39.000 0.012 0.000 1.013 419 F HN 0.157 nan 8.300 nan 0.000 0.486 420 H N -0.095 118.933 119.070 -0.070 0.000 2.423 420 H HA -0.003 4.457 4.556 -0.160 0.000 0.297 420 H C 2.003 177.282 175.328 -0.082 0.000 1.075 420 H CA 1.941 57.905 56.048 -0.141 0.000 1.342 420 H CB -0.250 29.516 29.762 0.007 0.000 1.395 420 H HN 0.336 nan 8.280 nan 0.000 0.530 421 L N -0.026 121.205 121.223 0.014 0.000 2.376 421 L HA -0.107 4.142 4.340 -0.152 0.000 0.219 421 L C 2.138 178.989 176.870 -0.032 0.000 1.133 421 L CA 0.764 55.620 54.840 0.028 0.000 0.816 421 L CB -0.238 41.873 42.059 0.087 0.000 0.933 421 L HN 0.434 nan 8.230 nan 0.000 0.449 422 Q N -0.163 119.570 119.800 -0.113 0.000 2.137 422 Q HA -0.077 4.172 4.340 -0.152 0.000 0.198 422 Q C 2.449 178.347 176.000 -0.170 0.000 0.960 422 Q CA 1.359 57.093 55.803 -0.115 0.000 0.847 422 Q CB -0.069 28.606 28.738 -0.105 0.000 0.915 422 Q HN 0.543 nan 8.270 nan 0.000 0.448 423 A N 1.502 124.146 122.820 -0.294 0.000 1.855 423 A HA -0.157 4.072 4.320 -0.152 0.000 0.213 423 A C 1.818 179.230 177.584 -0.287 0.000 1.195 423 A CA 1.513 53.369 52.037 -0.301 0.000 0.610 423 A CB -0.628 18.133 19.000 -0.398 0.000 0.837 423 A HN 0.291 nan 8.150 nan 0.000 0.444 424 N N -0.812 117.657 118.700 -0.385 0.000 2.453 424 N HA -0.094 4.555 4.740 -0.152 0.000 0.183 424 N C 0.157 175.396 175.510 -0.452 0.000 1.041 424 N CA 0.891 53.696 53.050 -0.409 0.000 0.900 424 N CB -0.081 38.107 38.487 -0.499 0.000 0.961 424 N HN 0.580 nan 8.380 nan 0.000 0.443 425 H N -1.724 117.239 119.070 -0.179 0.000 2.597 425 H HA 0.197 4.660 4.556 -0.154 0.000 0.225 425 H C -1.978 173.291 175.328 -0.098 0.000 1.422 425 H CA -1.152 54.825 56.048 -0.117 0.000 1.335 425 H CB 1.361 31.067 29.762 -0.093 0.000 1.783 425 H HN 0.200 nan 8.280 nan 0.000 0.513 426 P HA -0.168 nan 4.420 nan 0.000 0.219 426 P C 0.837 178.125 177.300 -0.021 0.000 1.144 426 P CA 1.463 64.538 63.100 -0.041 0.000 0.806 426 P CB 0.415 32.078 31.700 -0.061 0.000 0.771 427 D N -2.126 118.272 120.400 -0.003 0.000 2.441 427 D HA 0.133 4.682 4.640 -0.152 0.000 0.210 427 D C 0.605 176.912 176.300 0.011 0.000 1.102 427 D CA -0.013 53.985 54.000 -0.002 0.000 0.840 427 D CB 0.064 40.861 40.800 -0.006 0.000 0.990 427 D HN 0.031 nan 8.370 nan 0.000 0.505 428 A N 2.423 125.264 122.820 0.035 0.000 2.618 428 A HA -0.001 4.228 4.320 -0.152 0.000 0.293 428 A C 0.676 178.265 177.584 0.008 0.000 1.413 428 A CA -0.022 52.029 52.037 0.024 0.000 1.074 428 A CB -0.215 18.787 19.000 0.004 0.000 1.087 428 A HN -0.058 nan 8.150 nan 0.000 0.553 429 Q N 1.725 121.536 119.800 0.019 0.000 2.244 429 Q HA 0.017 4.266 4.340 -0.152 0.000 0.278 429 Q C -0.480 175.605 176.000 0.141 0.000 1.093 429 Q CA 0.515 56.328 55.803 0.016 0.000 0.916 429 Q CB -0.262 28.524 28.738 0.080 0.000 1.159 429 Q HN 0.690 nan 8.270 nan 0.000 0.384 430 Y N -0.231 120.087 120.300 0.031 0.000 4.177 430 Y HA -0.287 4.173 4.550 -0.150 0.000 0.227 430 Y C 1.011 176.938 175.900 0.045 0.000 1.154 430 Y CA 0.383 58.512 58.100 0.048 0.000 1.887 430 Y CB -1.771 36.708 38.460 0.032 0.000 1.594 430 Y HN 0.560 nan 8.280 nan 0.000 0.668 431 L N -0.758 120.547 121.223 0.137 0.000 2.046 431 L HA -0.150 4.099 4.340 -0.152 0.000 0.208 431 L C 2.262 179.211 176.870 0.130 0.000 1.077 431 L CA 2.180 57.058 54.840 0.063 0.000 0.747 431 L CB -0.779 41.245 42.059 -0.059 0.000 0.896 431 L HN 0.354 nan 8.230 nan 0.000 0.432 432 F N 1.851 121.830 119.950 0.048 0.000 2.046 432 F HA -0.126 4.318 4.527 -0.138 0.000 0.297 432 F C -0.488 175.386 175.800 0.124 0.000 1.123 432 F CA 1.987 60.040 58.000 0.089 0.000 1.199 432 F CB -1.751 37.303 39.000 0.090 0.000 0.972 432 F HN 0.182 nan 8.300 nan 0.000 0.474 433 P HA -0.176 nan 4.420 nan 0.000 0.220 433 P C 1.154 178.467 177.300 0.021 0.000 1.148 433 P CA 1.730 64.861 63.100 0.052 0.000 0.803 433 P CB -0.165 31.657 31.700 0.204 0.000 0.782 434 K N -0.208 120.226 120.400 0.057 0.000 2.057 434 K HA -0.029 4.200 4.320 -0.152 0.000 0.206 434 K C 2.308 178.938 176.600 0.050 0.000 1.050 434 K CA 1.015 57.323 56.287 0.036 0.000 0.935 434 K CB -0.528 31.983 32.500 0.019 0.000 0.715 434 K HN 0.139 nan 8.250 nan 0.000 0.439 435 L N 0.837 122.086 121.223 0.042 0.000 2.141 435 L HA -0.163 4.086 4.340 -0.152 0.000 0.209 435 L C 2.180 179.195 176.870 0.242 0.000 1.094 435 L CA 0.885 55.832 54.840 0.178 0.000 0.763 435 L CB -0.330 41.843 42.059 0.190 0.000 0.908 435 L HN 0.218 nan 8.230 nan 0.000 0.437 436 L N -0.671 120.552 121.223 -0.000 0.000 2.141 436 L HA -0.217 4.032 4.340 -0.152 0.000 0.209 436 L C 2.627 179.527 176.870 0.050 0.000 1.094 436 L CA 0.817 55.634 54.840 -0.039 0.000 0.763 436 L CB -0.350 41.602 42.059 -0.178 0.000 0.908 436 L HN 0.283 nan 8.230 nan 0.000 0.437 437 Q N 0.328 120.169 119.800 0.068 0.000 2.119 437 Q HA -0.163 4.086 4.340 -0.152 0.000 0.201 437 Q C 2.119 178.216 176.000 0.162 0.000 0.972 437 Q CA 1.480 57.336 55.803 0.088 0.000 0.847 437 Q CB 0.075 28.853 28.738 0.066 0.000 0.903 437 Q HN 0.135 nan 8.270 nan 0.000 0.433 438 K N -0.197 120.354 120.400 0.251 0.000 2.097 438 K HA -0.069 4.160 4.320 -0.152 0.000 0.206 438 K C 2.055 178.873 176.600 0.363 0.000 1.049 438 K CA 1.379 57.907 56.287 0.403 0.000 0.933 438 K CB -0.354 32.492 32.500 0.577 0.000 0.717 438 K HN 0.378 nan 8.250 nan 0.000 0.442 439 M N 0.197 119.960 119.600 0.271 0.000 2.159 439 M HA -0.134 4.255 4.480 -0.152 0.000 0.263 439 M C 2.273 178.608 176.300 0.058 0.000 1.063 439 M CA 1.631 56.978 55.300 0.079 0.000 1.110 439 M CB -0.323 32.256 32.600 -0.034 0.000 1.374 439 M HN 0.134 nan 8.290 nan 0.000 0.411 440 A N 0.257 123.124 122.820 0.078 0.000 1.898 440 A HA -0.165 4.064 4.320 -0.152 0.000 0.216 440 A C 1.716 179.343 177.584 0.072 0.000 1.181 440 A CA 1.811 53.883 52.037 0.058 0.000 0.620 440 A CB -0.661 18.372 19.000 0.055 0.000 0.819 440 A HN 0.357 nan 8.150 nan 0.000 0.442 441 D N 0.217 120.692 120.400 0.125 0.000 2.123 441 D HA -0.140 4.409 4.640 -0.152 0.000 0.196 441 D C 1.892 178.226 176.300 0.057 0.000 0.992 441 D CA 1.103 55.193 54.000 0.150 0.000 0.833 441 D CB -0.397 40.591 40.800 0.313 0.000 0.954 441 D HN 0.438 nan 8.370 nan 0.000 0.455 442 L N 0.271 121.501 121.223 0.012 0.000 2.131 442 L HA -0.127 4.122 4.340 -0.152 0.000 0.210 442 L C 2.573 179.419 176.870 -0.040 0.000 1.092 442 L CA 0.879 55.636 54.840 -0.137 0.000 0.759 442 L CB -0.218 41.765 42.059 -0.127 0.000 0.903 442 L HN -0.026 nan 8.230 nan 0.000 0.435 443 R N -0.300 120.201 120.500 0.002 0.000 2.115 443 R HA -0.204 4.045 4.340 -0.152 0.000 0.230 443 R C 2.311 178.624 176.300 0.021 0.000 1.111 443 R CA 1.198 57.312 56.100 0.023 0.000 0.976 443 R CB 0.004 30.316 30.300 0.020 0.000 0.870 443 R HN 0.194 nan 8.270 nan 0.000 0.445 444 Q N 0.603 120.409 119.800 0.011 0.000 2.123 444 Q HA -0.094 4.155 4.340 -0.152 0.000 0.199 444 Q C 1.850 177.843 176.000 -0.011 0.000 0.966 444 Q CA 1.180 56.987 55.803 0.007 0.000 0.845 444 Q CB -0.288 28.461 28.738 0.019 0.000 0.907 444 Q HN 0.364 nan 8.270 nan 0.000 0.439 445 L N -0.581 120.613 121.223 -0.048 0.000 2.083 445 L HA -0.086 4.163 4.340 -0.152 0.000 0.209 445 L C 1.961 178.792 176.870 -0.064 0.000 1.083 445 L CA 1.381 56.147 54.840 -0.123 0.000 0.752 445 L CB -0.445 41.440 42.059 -0.291 0.000 0.899 445 L HN 0.122 nan 8.230 nan 0.000 0.433 446 V N -1.196 118.758 119.914 0.067 0.000 2.453 446 V HA -0.219 3.810 4.120 -0.152 0.000 0.247 446 V C 2.406 178.583 176.094 0.137 0.000 1.048 446 V CA 1.915 64.346 62.300 0.219 0.000 1.049 446 V CB -0.830 31.156 31.823 0.272 0.000 0.672 446 V HN 0.504 nan 8.190 nan 0.000 0.457 447 T N 0.269 114.859 114.554 0.059 0.000 2.652 447 T HA -0.227 4.032 4.350 -0.152 0.000 0.267 447 T C 1.766 176.458 174.700 -0.012 0.000 1.039 447 T CA 1.938 64.044 62.100 0.009 0.000 1.153 447 T CB -0.273 68.585 68.868 -0.015 0.000 0.863 447 T HN 0.643 nan 8.240 nan 0.000 0.428 448 E N 0.154 120.347 120.200 -0.011 0.000 2.077 448 E HA -0.197 4.062 4.350 -0.152 0.000 0.193 448 E C 2.179 178.748 176.600 -0.050 0.000 0.989 448 E CA 1.265 57.645 56.400 -0.033 0.000 0.800 448 E CB -0.318 29.363 29.700 -0.031 0.000 0.746 448 E HN 0.566 nan 8.360 nan 0.000 0.452 449 H N 1.215 120.212 119.070 -0.122 0.000 2.319 449 H HA -0.085 4.380 4.556 -0.151 0.000 0.299 449 H C 2.004 177.202 175.328 -0.215 0.000 1.092 449 H CA 2.076 58.039 56.048 -0.143 0.000 1.302 449 H CB -0.282 29.419 29.762 -0.101 0.000 1.373 449 H HN 0.162 nan 8.280 nan 0.000 0.497 450 A N 0.352 123.005 122.820 -0.277 0.000 1.883 450 A HA -0.254 3.975 4.320 -0.152 0.000 0.217 450 A C 2.348 179.691 177.584 -0.402 0.000 1.186 450 A CA 1.920 53.661 52.037 -0.493 0.000 0.624 450 A CB -0.719 18.225 19.000 -0.093 0.000 0.822 450 A HN 0.665 nan 8.150 nan 0.000 0.444 451 Q N -1.082 118.590 119.800 -0.215 0.000 2.061 451 Q HA -0.157 4.092 4.340 -0.152 0.000 0.204 451 Q C 2.249 178.130 176.000 -0.199 0.000 0.984 451 Q CA 1.830 57.540 55.803 -0.155 0.000 0.846 451 Q CB -0.275 28.412 28.738 -0.085 0.000 0.902 451 Q HN 0.706 nan 8.270 nan 0.000 0.421 452 M N -0.558 118.903 119.600 -0.232 0.000 2.149 452 M HA -0.191 4.198 4.480 -0.152 0.000 0.261 452 M C 2.068 178.198 176.300 -0.284 0.000 1.064 452 M CA 1.088 56.249 55.300 -0.232 0.000 1.102 452 M CB -0.124 32.354 32.600 -0.203 0.000 1.369 452 M HN 0.313 nan 8.290 nan 0.000 0.408 453 M N -0.259 119.094 119.600 -0.412 0.000 2.123 453 M HA -0.164 4.225 4.480 -0.152 0.000 0.263 453 M C 1.999 178.154 176.300 -0.243 0.000 1.069 453 M CA 1.750 56.827 55.300 -0.371 0.000 1.133 453 M CB -1.295 30.860 32.600 -0.742 0.000 1.356 453 M HN 0.330 nan 8.290 nan 0.000 0.415 454 Q N -0.539 119.108 119.800 -0.256 0.000 2.181 454 Q HA -0.171 4.079 4.340 -0.152 0.000 0.205 454 Q C 2.199 178.137 176.000 -0.103 0.000 0.980 454 Q CA 1.171 56.896 55.803 -0.131 0.000 0.862 454 Q CB -0.252 28.427 28.738 -0.099 0.000 0.905 454 Q HN 0.445 nan 8.270 nan 0.000 0.429 455 R N 0.605 121.023 120.500 -0.137 0.000 2.073 455 R HA -0.106 4.143 4.340 -0.152 0.000 0.229 455 R C 2.090 178.301 176.300 -0.150 0.000 1.120 455 R CA 0.884 56.906 56.100 -0.130 0.000 0.967 455 R CB 0.021 30.235 30.300 -0.145 0.000 0.862 455 R HN 0.202 nan 8.270 nan 0.000 0.436 456 I N 1.598 122.051 120.570 -0.195 0.000 2.208 456 I HA -0.268 3.811 4.170 -0.152 0.000 0.245 456 I C 2.296 178.349 176.117 -0.108 0.000 1.097 456 I CA 1.377 62.533 61.300 -0.240 0.000 1.363 456 I CB -0.979 36.835 38.000 -0.310 0.000 1.051 456 I HN 0.120 nan 8.210 nan 0.000 0.413 457 K N 1.417 121.793 120.400 -0.039 0.000 2.152 457 K HA -0.165 4.064 4.320 -0.152 0.000 0.206 457 K C 2.005 178.604 176.600 -0.002 0.000 1.048 457 K CA 1.449 57.748 56.287 0.019 0.000 0.933 457 K CB -0.004 32.518 32.500 0.037 0.000 0.721 457 K HN 0.251 nan 8.250 nan 0.000 0.447 458 K N -0.977 119.403 120.400 -0.033 0.000 2.005 458 K HA -0.046 4.183 4.320 -0.152 0.000 0.206 458 K C 2.202 178.780 176.600 -0.037 0.000 1.044 458 K CA 1.723 57.992 56.287 -0.030 0.000 0.942 458 K CB -0.283 32.194 32.500 -0.038 0.000 0.727 458 K HN 0.413 nan 8.250 nan 0.000 0.439 459 T N -0.206 114.308 114.554 -0.066 0.000 2.896 459 T HA -0.023 4.237 4.350 -0.152 0.000 0.263 459 T C 1.114 175.776 174.700 -0.064 0.000 1.050 459 T CA 0.742 62.799 62.100 -0.072 0.000 1.140 459 T CB 0.049 68.854 68.868 -0.106 0.000 0.877 459 T HN -0.030 nan 8.240 nan 0.000 0.457 460 E N 2.516 122.672 120.200 -0.072 0.000 2.354 460 E HA 0.145 4.404 4.350 -0.152 0.000 0.252 460 E C 1.319 177.935 176.600 0.027 0.000 1.330 460 E CA 0.060 56.442 56.400 -0.029 0.000 1.658 460 E CB -0.100 29.567 29.700 -0.055 0.000 1.460 460 E HN 0.761 nan 8.360 nan 0.000 0.435 461 T N -0.965 113.600 114.554 0.017 0.000 2.896 461 T HA -0.190 4.069 4.350 -0.152 0.000 0.270 461 T C 1.231 175.964 174.700 0.055 0.000 1.104 461 T CA 1.050 63.170 62.100 0.033 0.000 1.115 461 T CB 0.097 68.976 68.868 0.019 0.000 0.843 461 T HN 0.126 nan 8.240 nan 0.000 0.523 462 E N 1.021 121.259 120.200 0.063 0.000 2.447 462 E HA 0.080 4.339 4.350 -0.152 0.000 0.195 462 E C 0.359 177.035 176.600 0.127 0.000 1.028 462 E CA 0.292 56.738 56.400 0.077 0.000 0.876 462 E CB 0.104 29.839 29.700 0.059 0.000 0.885 462 E HN 0.484 nan 8.360 nan 0.000 0.500 463 T N 1.920 116.573 114.554 0.164 0.000 2.749 463 T HA 0.252 4.511 4.350 -0.152 0.000 0.295 463 T C 0.382 175.277 174.700 0.325 0.000 0.936 463 T CA -0.209 62.060 62.100 0.280 0.000 1.060 463 T CB 1.304 70.345 68.868 0.290 0.000 0.904 463 T HN -0.131 nan 8.240 nan 0.000 0.500 464 S N 2.445 118.365 115.700 0.367 0.000 2.589 464 S HA 0.407 4.786 4.470 -0.152 0.000 0.265 464 S C -0.235 174.546 174.600 0.303 0.000 1.342 464 S CA -0.708 57.623 58.200 0.219 0.000 1.005 464 S CB 0.332 63.541 63.200 0.016 0.000 0.909 464 S HN 0.552 nan 8.310 nan 0.000 0.555 465 L N 2.349 123.682 121.223 0.184 0.000 2.491 465 L HA 0.299 4.548 4.340 -0.152 0.000 0.267 465 L C -0.466 176.484 176.870 0.133 0.000 0.971 465 L CA -0.343 54.620 54.840 0.206 0.000 0.857 465 L CB 1.181 43.373 42.059 0.221 0.000 1.226 465 L HN 0.772 nan 8.230 nan 0.000 0.408 466 H N 6.355 125.442 119.070 0.028 0.000 3.167 466 H HA -0.000 4.465 4.556 -0.151 0.000 0.306 466 H C -1.767 173.567 175.328 0.011 0.000 0.965 466 H CA -0.192 55.851 56.048 -0.008 0.000 1.408 466 H CB 1.132 30.877 29.762 -0.028 0.000 1.406 466 H HN 0.514 nan 8.280 nan 0.000 0.576 467 P HA -0.212 nan 4.420 nan 0.000 0.217 467 P C 1.731 179.104 177.300 0.122 0.000 1.148 467 P CA 0.857 63.943 63.100 -0.024 0.000 0.834 467 P CB 0.186 31.801 31.700 -0.142 0.000 0.783 468 L N -1.702 119.737 121.223 0.361 0.000 2.093 468 L HA -0.110 4.139 4.340 -0.152 0.000 0.208 468 L C 1.919 178.822 176.870 0.054 0.000 1.085 468 L CA 1.812 56.761 54.840 0.181 0.000 0.755 468 L CB -1.184 40.948 42.059 0.121 0.000 0.904 468 L HN -0.127 nan 8.230 nan 0.000 0.435 469 L N -1.111 120.171 121.223 0.099 0.000 2.179 469 L HA -0.092 4.157 4.340 -0.152 0.000 0.208 469 L C 2.494 179.396 176.870 0.053 0.000 1.096 469 L CA 1.221 56.062 54.840 0.000 0.000 0.779 469 L CB -0.966 41.181 42.059 0.147 0.000 0.922 469 L HN 0.329 nan 8.230 nan 0.000 0.443 470 Q N 0.112 119.988 119.800 0.127 0.000 2.124 470 Q HA -0.182 4.067 4.340 -0.152 0.000 0.202 470 Q C 2.039 178.083 176.000 0.074 0.000 0.977 470 Q CA 1.648 57.529 55.803 0.131 0.000 0.850 470 Q CB -0.044 28.752 28.738 0.097 0.000 0.901 470 Q HN 0.474 nan 8.270 nan 0.000 0.429 471 E N -0.525 119.691 120.200 0.025 0.000 2.216 471 E HA -0.065 4.194 4.350 -0.152 0.000 0.192 471 E C 1.960 178.520 176.600 -0.067 0.000 0.988 471 E CA 0.742 57.138 56.400 -0.006 0.000 0.834 471 E CB 0.083 29.781 29.700 -0.004 0.000 0.772 471 E HN 0.477 nan 8.360 nan 0.000 0.479 472 I N 0.135 120.618 120.570 -0.146 0.000 2.235 472 I HA -0.242 3.837 4.170 -0.152 0.000 0.241 472 I C 2.018 177.993 176.117 -0.237 0.000 1.085 472 I CA 0.985 62.124 61.300 -0.268 0.000 1.378 472 I CB -0.215 37.559 38.000 -0.377 0.000 1.076 472 I HN 0.039 nan 8.210 nan 0.000 0.415 473 Y N 1.053 121.329 120.300 -0.040 0.000 2.314 473 Y HA -0.165 4.294 4.550 -0.152 0.000 0.293 473 Y C 2.412 178.300 175.900 -0.020 0.000 1.129 473 Y CA 0.627 58.697 58.100 -0.049 0.000 1.201 473 Y CB -0.831 37.604 38.460 -0.042 0.000 0.999 473 Y HN 0.090 nan 8.280 nan 0.000 0.541 474 K N 0.519 121.002 120.400 0.139 0.000 2.090 474 K HA -0.274 3.955 4.320 -0.152 0.000 0.218 474 K C 0.684 177.352 176.600 0.114 0.000 1.055 474 K CA 2.461 58.811 56.287 0.104 0.000 0.941 474 K CB -0.251 32.290 32.500 0.069 0.000 0.722 474 K HN 0.340 nan 8.250 nan 0.000 0.458 475 D N -0.305 120.166 120.400 0.118 0.000 2.369 475 D HA 0.054 4.603 4.640 -0.152 0.000 0.211 475 D C 0.166 176.622 176.300 0.260 0.000 1.077 475 D CA 0.142 54.255 54.000 0.188 0.000 0.842 475 D CB 0.226 41.148 40.800 0.203 0.000 0.947 475 D HN 0.312 nan 8.370 nan 0.000 0.509 476 M N 1.259 120.965 119.600 0.177 0.000 2.200 476 M HA 0.198 4.587 4.480 -0.152 0.000 0.355 476 M C -0.374 176.003 176.300 0.129 0.000 1.283 476 M CA -0.124 55.245 55.300 0.116 0.000 1.124 476 M CB 0.550 33.214 32.600 0.107 0.000 1.625 476 M HN -0.037 nan 8.290 nan 0.000 0.463 477 Y N 0.000 120.356 120.300 0.093 0.000 2.660 477 Y HA 0.000 4.459 4.550 -0.151 0.000 0.201 477 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 477 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758