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 3l4g_1_I DATA FIRST_RESID 187 DATA SEQUENCE KQETELSPEM ISSGSWRDRP FKPYNFLAHG VLPDSGHLHP LLKVRSQFRQ DATA SEQUENCE IFLEMGFTEM PTDNFIESSF WNFDALFQPQ QHPARDQHDT FFLRDPAEAL DATA SEQUENCE QLPMDYVQRV KRTHSQGGYG SQGYKYNWKL DEARKNLLRT HTTSASARAL DATA SEQUENCE YRLAQKKPFT PVKYFSIDRV FRNETLDATH LAEFHQIEGV VADHGLTLGH DATA SEQUENCE LMGVLREFFT KLGITQLRFK PAYNPYTEPS MEVFSYHQGL KKWVEVGNSG DATA SEQUENCE VFRPEMLLPM GLPENVSVIA WGLSLERPTM IKYGINNIRE LVGHKVNLQM DATA SEQUENCE VYDSPLCRLD AEP 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 187 K HA 0.000 nan 4.320 nan 0.000 0.191 187 K C 0.000 176.546 176.600 -0.090 0.000 0.988 187 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 187 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 188 Q N 1.831 121.586 119.800 -0.074 0.000 2.566 188 Q HA 0.243 4.583 4.340 0.000 0.000 0.221 188 Q C -0.638 175.295 176.000 -0.111 0.000 1.195 188 Q CA -0.416 55.324 55.803 -0.105 0.000 0.967 188 Q CB 0.420 29.143 28.738 -0.025 0.000 1.337 188 Q HN 0.292 nan 8.270 nan 0.000 0.553 189 E N 1.440 121.507 120.200 -0.223 0.000 2.492 189 E HA -0.145 4.205 4.350 0.000 0.000 0.266 189 E C 0.971 177.581 176.600 0.017 0.000 1.047 189 E CA 0.769 57.082 56.400 -0.145 0.000 0.968 189 E CB 0.727 30.297 29.700 -0.218 0.000 0.960 189 E HN 0.701 nan 8.360 nan 0.000 0.452 190 T N 2.094 116.697 114.554 0.082 0.000 2.413 190 T HA -0.220 4.130 4.350 0.000 0.000 0.244 190 T C 0.628 175.495 174.700 0.278 0.000 1.300 190 T CA 1.596 63.783 62.100 0.146 0.000 1.251 190 T CB 0.132 69.060 68.868 0.101 0.000 0.865 190 T HN 0.472 nan 8.240 nan 0.000 0.395 191 E N -0.612 119.752 120.200 0.273 0.000 2.780 191 E HA 0.472 4.822 4.350 0.000 0.000 0.152 191 E C -1.002 175.805 176.600 0.346 0.000 0.820 191 E CA -0.653 55.918 56.400 0.285 0.000 0.902 191 E CB 0.050 29.811 29.700 0.102 0.000 2.035 191 E HN 0.316 nan 8.360 nan 0.000 0.384 192 L N 1.762 123.075 121.223 0.150 0.000 2.265 192 L HA 0.260 4.600 4.340 0.000 0.000 0.289 192 L C 0.471 177.399 176.870 0.097 0.000 1.033 192 L CA -0.154 54.773 54.840 0.144 0.000 0.814 192 L CB 1.051 43.099 42.059 -0.017 0.000 1.203 192 L HN 0.392 nan 8.230 nan 0.000 0.423 193 S N 4.153 119.926 115.700 0.122 0.000 2.681 193 S HA 0.532 5.002 4.470 0.000 0.000 0.270 193 S C -1.629 173.012 174.600 0.068 0.000 1.209 193 S CA -0.977 57.272 58.200 0.081 0.000 0.988 193 S CB 0.790 64.039 63.200 0.081 0.000 1.006 193 S HN 0.519 nan 8.310 nan 0.000 0.558 194 P HA -0.143 nan 4.420 nan 0.000 0.213 194 P C 1.100 178.437 177.300 0.061 0.000 1.170 194 P CA 1.640 64.765 63.100 0.042 0.000 0.893 194 P CB -0.222 31.496 31.700 0.029 0.000 0.784 195 E N -0.120 120.117 120.200 0.061 0.000 2.338 195 E HA -0.136 4.214 4.350 0.000 0.000 0.197 195 E C 2.235 178.894 176.600 0.099 0.000 1.007 195 E CA 0.812 57.253 56.400 0.068 0.000 0.849 195 E CB -1.350 28.381 29.700 0.051 0.000 0.774 195 E HN 0.238 nan 8.360 nan 0.000 0.506 196 M N -0.321 119.352 119.600 0.123 0.000 2.492 196 M HA 0.083 4.563 4.480 0.000 0.000 0.262 196 M C 1.394 177.868 176.300 0.290 0.000 1.090 196 M CA 0.853 56.262 55.300 0.183 0.000 1.110 196 M CB 0.138 32.856 32.600 0.196 0.000 1.407 196 M HN 0.252 nan 8.290 nan 0.000 0.470 197 I N -0.674 120.027 120.570 0.218 0.000 2.703 197 I HA -0.116 4.055 4.170 0.000 0.000 0.259 197 I C 2.332 178.611 176.117 0.270 0.000 1.151 197 I CA 0.921 62.359 61.300 0.231 0.000 1.470 197 I CB 0.038 38.074 38.000 0.060 0.000 1.112 197 I HN 0.238 nan 8.210 nan 0.000 0.437 198 S N -0.806 114.997 115.700 0.171 0.000 2.481 198 S HA -0.088 4.382 4.470 0.000 0.000 0.231 198 S C 2.093 176.764 174.600 0.120 0.000 0.996 198 S CA 1.442 59.720 58.200 0.129 0.000 0.942 198 S CB -0.271 62.978 63.200 0.080 0.000 0.768 198 S HN 0.632 nan 8.310 nan 0.000 0.520 199 S N -0.812 114.964 115.700 0.127 0.000 2.510 199 S HA 0.498 4.968 4.470 0.000 0.000 0.230 199 S C 1.645 176.240 174.600 -0.008 0.000 1.066 199 S CA 0.782 59.016 58.200 0.057 0.000 0.941 199 S CB -0.211 63.012 63.200 0.038 0.000 0.829 199 S HN 1.149 nan 8.310 nan 0.000 0.530 200 G N 1.287 110.085 108.800 -0.005 0.000 2.192 200 G HA2 -0.233 3.727 3.960 0.000 0.000 0.193 200 G HA3 -0.233 3.727 3.960 0.000 0.000 0.193 200 G C 0.722 175.328 174.900 -0.489 0.000 0.999 200 G CA 0.342 45.146 45.100 -0.493 0.000 0.659 200 G HN 1.236 nan 8.290 nan 0.000 0.503 201 S N -0.205 115.427 115.700 -0.112 0.000 2.795 201 S HA 0.061 4.531 4.470 0.000 0.000 0.236 201 S C 1.542 176.175 174.600 0.054 0.000 0.973 201 S CA 1.244 59.411 58.200 -0.055 0.000 0.982 201 S CB -0.946 62.261 63.200 0.010 0.000 0.786 201 S HN 1.312 nan 8.310 nan 0.000 0.538 202 W N 0.960 122.324 121.300 0.106 0.000 2.996 202 W HA 0.427 5.087 4.660 0.000 0.000 0.270 202 W C 1.370 178.007 176.519 0.197 0.000 1.280 202 W CA -0.757 56.721 57.345 0.222 0.000 1.549 202 W CB -0.096 29.506 29.460 0.237 0.000 1.079 202 W HN 0.074 nan 8.180 nan 0.000 0.629 203 R N 1.259 121.493 120.500 -0.444 0.000 2.346 203 R HA 0.021 4.361 4.340 0.000 0.000 0.225 203 R C 0.152 176.401 176.300 -0.085 0.000 0.987 203 R CA 0.918 56.847 56.100 -0.285 0.000 1.106 203 R CB -0.213 29.794 30.300 -0.489 0.000 1.090 203 R HN 0.250 nan 8.270 nan 0.000 0.502 204 D N -0.743 119.642 120.400 -0.024 0.000 2.912 204 D HA 0.034 4.674 4.640 0.000 0.000 0.170 204 D C 0.281 176.561 176.300 -0.033 0.000 1.484 204 D CA -0.087 53.895 54.000 -0.030 0.000 1.542 204 D CB -0.536 40.227 40.800 -0.061 0.000 1.344 204 D HN 0.016 nan 8.370 nan 0.000 0.222 205 R N 2.747 123.187 120.500 -0.100 0.000 2.549 205 R HA 0.258 4.598 4.340 0.000 0.000 0.336 205 R C -2.422 173.636 176.300 -0.403 0.000 0.891 205 R CA -0.249 55.715 56.100 -0.226 0.000 1.102 205 R CB -1.897 28.236 30.300 -0.278 0.000 0.899 205 R HN 0.095 nan 8.270 nan 0.000 0.407 206 P HA 0.435 nan 4.420 nan 0.000 0.274 206 P C -0.718 176.426 177.300 -0.260 0.000 1.246 206 P CA -0.276 62.776 63.100 -0.080 0.000 0.795 206 P CB 0.501 32.216 31.700 0.026 0.000 1.006 207 F N -1.024 118.959 119.950 0.055 0.000 2.611 207 F HA 0.455 4.982 4.527 0.000 0.000 0.324 207 F C 0.700 176.531 175.800 0.052 0.000 1.061 207 F CA -1.204 56.829 58.000 0.055 0.000 0.954 207 F CB 1.388 40.425 39.000 0.062 0.000 1.301 207 F HN -0.142 nan 8.300 nan 0.000 0.482 208 K N 2.453 123.000 120.400 0.245 0.000 2.278 208 K HA 0.270 4.590 4.320 0.000 0.000 0.289 208 K C -2.226 174.479 176.600 0.175 0.000 1.080 208 K CA -1.367 55.016 56.287 0.160 0.000 0.934 208 K CB -0.024 32.548 32.500 0.121 0.000 1.093 208 K HN 0.251 nan 8.250 nan 0.000 0.459 209 P HA -0.165 nan 4.420 nan 0.000 0.275 209 P C -0.971 176.458 177.300 0.216 0.000 1.271 209 P CA 0.070 63.252 63.100 0.136 0.000 0.861 209 P CB 0.265 31.995 31.700 0.050 0.000 1.071 210 Y N 0.718 121.077 120.300 0.099 0.000 2.360 210 Y HA 0.277 4.827 4.550 0.000 0.000 0.337 210 Y C 0.404 176.463 175.900 0.264 0.000 1.039 210 Y CA -1.020 57.226 58.100 0.244 0.000 1.109 210 Y CB 0.862 39.625 38.460 0.506 0.000 1.201 210 Y HN 0.214 nan 8.280 nan 0.000 0.458 211 N N 6.925 125.517 118.700 -0.179 0.000 2.448 211 N HA 0.082 4.822 4.740 0.000 0.000 0.250 211 N C -0.575 174.980 175.510 0.076 0.000 1.136 211 N CA 0.331 53.334 53.050 -0.079 0.000 0.953 211 N CB -0.295 38.095 38.487 -0.162 0.000 1.251 211 N HN 0.604 nan 8.380 nan 0.000 0.502 212 F N 1.815 121.722 119.950 -0.072 0.000 2.266 212 F HA 0.105 4.632 4.527 0.000 0.000 0.287 212 F C 1.811 177.612 175.800 0.002 0.000 1.255 212 F CA -1.140 56.870 58.000 0.017 0.000 1.201 212 F CB 0.353 39.399 39.000 0.076 0.000 1.450 212 F HN 0.133 nan 8.300 nan 0.000 0.510 213 L N 0.859 122.213 121.223 0.219 0.000 4.061 213 L HA -0.262 4.079 4.340 0.000 0.000 0.466 213 L C -0.651 176.279 176.870 0.100 0.000 1.140 213 L CA 0.869 55.783 54.840 0.124 0.000 0.764 213 L CB -2.024 40.104 42.059 0.115 0.000 1.688 213 L HN 0.639 nan 8.230 nan 0.000 0.855 214 A N 1.366 124.240 122.820 0.090 0.000 2.611 214 A HA 0.467 4.787 4.320 0.000 0.000 0.282 214 A C 0.388 178.036 177.584 0.106 0.000 1.114 214 A CA -0.525 51.581 52.037 0.114 0.000 0.800 214 A CB 0.391 19.405 19.000 0.024 0.000 1.325 214 A HN 0.619 nan 8.150 nan 0.000 0.411 215 H N 1.226 120.295 119.070 -0.002 0.000 3.198 215 H HA 0.097 4.653 4.556 0.000 0.000 0.296 215 H C 0.416 175.755 175.328 0.018 0.000 0.935 215 H CA 1.066 57.120 56.048 0.009 0.000 1.365 215 H CB 0.016 29.785 29.762 0.012 0.000 1.267 215 H HN 0.701 nan 8.280 nan 0.000 0.572 216 G N 1.613 110.406 108.800 -0.012 0.000 2.531 216 G HA2 0.401 4.361 3.960 0.000 0.000 0.313 216 G HA3 0.401 4.361 3.960 0.000 0.000 0.313 216 G C -0.469 174.415 174.900 -0.027 0.000 1.238 216 G CA -0.629 44.460 45.100 -0.018 0.000 0.994 216 G HN 0.622 nan 8.290 nan 0.000 0.493 217 V N 1.299 121.213 119.914 0.001 0.000 2.425 217 V HA 0.148 4.268 4.120 0.000 0.000 0.276 217 V C 0.757 176.872 176.094 0.035 0.000 1.017 217 V CA 0.024 62.333 62.300 0.015 0.000 1.062 217 V CB -0.238 31.597 31.823 0.021 0.000 0.997 217 V HN 0.556 nan 8.190 nan 0.000 0.476 218 L N 6.420 127.678 121.223 0.057 0.000 2.399 218 L HA 0.730 5.070 4.340 0.000 0.000 0.266 218 L C -1.582 175.320 176.870 0.054 0.000 1.114 218 L CA -1.705 53.170 54.840 0.059 0.000 0.804 218 L CB 0.498 42.607 42.059 0.084 0.000 1.146 218 L HN 0.392 nan 8.230 nan 0.000 0.451 219 P HA 0.008 nan 4.420 nan 0.000 0.270 219 P C -0.847 176.467 177.300 0.022 0.000 1.227 219 P CA -0.134 62.976 63.100 0.017 0.000 0.788 219 P CB 0.502 32.201 31.700 -0.002 0.000 0.926 220 D N 0.020 120.419 120.400 -0.001 0.000 3.085 220 D HA 0.048 4.688 4.640 0.000 0.000 0.243 220 D C 0.543 176.774 176.300 -0.115 0.000 1.232 220 D CA 0.149 54.139 54.000 -0.016 0.000 0.913 220 D CB -0.383 40.414 40.800 -0.005 0.000 1.108 220 D HN 0.180 nan 8.370 nan 0.000 0.468 221 S N 0.250 115.857 115.700 -0.155 0.000 2.558 221 S HA 0.228 4.698 4.470 0.000 0.000 0.293 221 S C 1.056 175.243 174.600 -0.689 0.000 1.292 221 S CA -0.437 57.579 58.200 -0.306 0.000 1.063 221 S CB 0.550 63.624 63.200 -0.211 0.000 0.831 221 S HN 0.401 nan 8.310 nan 0.000 0.499 222 G N 3.166 111.663 108.800 -0.505 0.000 2.684 222 G HA2 0.346 4.306 3.960 0.000 0.000 0.255 222 G HA3 0.346 4.306 3.960 0.000 0.000 0.255 222 G C -0.658 173.785 174.900 -0.761 0.000 1.219 222 G CA -0.298 44.495 45.100 -0.512 0.000 0.901 222 G HN 0.844 nan 8.290 nan 0.000 0.548 223 H N -1.055 117.935 119.070 -0.134 0.000 2.930 223 H HA 0.381 4.937 4.556 0.000 0.000 0.371 223 H C -0.822 174.487 175.328 -0.032 0.000 1.169 223 H CA -0.491 55.494 56.048 -0.104 0.000 1.157 223 H CB 1.848 31.496 29.762 -0.190 0.000 1.789 223 H HN 0.227 nan 8.280 nan 0.000 0.547 224 L N 2.051 123.357 121.223 0.139 0.000 2.329 224 L HA 0.197 4.537 4.340 0.000 0.000 0.279 224 L C 0.577 177.528 176.870 0.134 0.000 1.014 224 L CA -0.810 54.101 54.840 0.119 0.000 0.814 224 L CB 1.356 43.472 42.059 0.095 0.000 1.257 224 L HN 0.508 nan 8.230 nan 0.000 0.424 225 H N 4.830 123.933 119.070 0.054 0.000 3.004 225 H HA 0.028 4.584 4.556 0.000 0.000 0.316 225 H C -1.905 173.426 175.328 0.005 0.000 1.014 225 H CA -1.360 54.707 56.048 0.032 0.000 1.454 225 H CB 1.460 31.238 29.762 0.026 0.000 1.472 225 H HN 0.358 nan 8.280 nan 0.000 0.571 226 P HA -0.246 nan 4.420 nan 0.000 0.217 226 P C 2.029 179.381 177.300 0.086 0.000 1.158 226 P CA 0.892 63.993 63.100 0.001 0.000 0.887 226 P CB 0.277 31.767 31.700 -0.349 0.000 0.792 227 L N -1.019 120.366 121.223 0.270 0.000 2.083 227 L HA -0.123 4.217 4.340 0.000 0.000 0.209 227 L C 1.986 178.854 176.870 -0.003 0.000 1.083 227 L CA 1.901 56.772 54.840 0.052 0.000 0.752 227 L CB -0.922 41.108 42.059 -0.048 0.000 0.899 227 L HN 0.033 nan 8.230 nan 0.000 0.433 228 L N -0.923 120.312 121.223 0.020 0.000 2.240 228 L HA -0.129 4.211 4.340 0.000 0.000 0.211 228 L C 2.495 179.402 176.870 0.061 0.000 1.106 228 L CA 0.449 55.282 54.840 -0.012 0.000 0.793 228 L CB -0.477 41.573 42.059 -0.014 0.000 0.927 228 L HN 0.191 nan 8.230 nan 0.000 0.446 229 K N 0.126 120.589 120.400 0.105 0.000 2.148 229 K HA -0.087 4.233 4.320 0.000 0.000 0.204 229 K C 2.049 178.729 176.600 0.134 0.000 1.050 229 K CA 0.962 57.319 56.287 0.117 0.000 0.942 229 K CB 0.028 32.611 32.500 0.139 0.000 0.724 229 K HN 0.171 nan 8.250 nan 0.000 0.446 230 V N 0.997 121.000 119.914 0.147 0.000 2.446 230 V HA -0.136 3.984 4.120 0.000 0.000 0.244 230 V C 2.414 178.667 176.094 0.265 0.000 1.039 230 V CA 1.165 63.598 62.300 0.221 0.000 1.045 230 V CB -0.388 31.568 31.823 0.222 0.000 0.681 230 V HN 0.293 nan 8.190 nan 0.000 0.459 231 R N 0.282 120.859 120.500 0.127 0.000 2.103 231 R HA -0.185 4.155 4.340 0.000 0.000 0.242 231 R C 2.416 178.830 176.300 0.191 0.000 1.142 231 R CA 2.063 58.228 56.100 0.110 0.000 0.960 231 R CB -0.296 29.988 30.300 -0.027 0.000 0.858 231 R HN 0.510 nan 8.270 nan 0.000 0.439 232 S N 0.707 116.491 115.700 0.139 0.000 2.351 232 S HA -0.257 4.213 4.470 0.000 0.000 0.220 232 S C 1.815 176.488 174.600 0.122 0.000 1.035 232 S CA 1.590 59.863 58.200 0.122 0.000 1.031 232 S CB -0.375 62.878 63.200 0.088 0.000 0.928 232 S HN 0.476 nan 8.310 nan 0.000 0.433 233 Q N -0.341 119.528 119.800 0.114 0.000 2.152 233 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 233 Q C 1.788 177.753 176.000 -0.058 0.000 0.985 233 Q CA 1.549 57.363 55.803 0.018 0.000 0.863 233 Q CB -0.209 28.525 28.738 -0.006 0.000 0.904 233 Q HN 0.499 nan 8.270 nan 0.000 0.422 234 F N 0.237 120.169 119.950 -0.030 0.000 2.084 234 F HA -0.116 4.411 4.527 0.000 0.000 0.296 234 F C 2.634 178.425 175.800 -0.014 0.000 1.111 234 F CA 1.516 59.487 58.000 -0.049 0.000 1.224 234 F CB -0.338 38.721 39.000 0.098 0.000 0.991 234 F HN 0.026 nan 8.300 nan 0.000 0.471 235 R N -0.062 120.601 120.500 0.272 0.000 2.119 235 R HA -0.292 4.048 4.340 0.000 0.000 0.246 235 R C 2.260 178.566 176.300 0.010 0.000 1.146 235 R CA 1.991 58.206 56.100 0.192 0.000 0.962 235 R CB -0.358 30.105 30.300 0.272 0.000 0.863 235 R HN 0.233 nan 8.270 nan 0.000 0.442 236 Q N 0.514 120.315 119.800 0.001 0.000 2.016 236 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 236 Q C 1.915 177.835 176.000 -0.133 0.000 0.978 236 Q CA 1.642 57.419 55.803 -0.043 0.000 0.833 236 Q CB -0.187 28.523 28.738 -0.046 0.000 0.895 236 Q HN 0.270 nan 8.270 nan 0.000 0.427 237 I N 0.189 120.601 120.570 -0.263 0.000 2.145 237 I HA -0.308 3.862 4.170 0.000 0.000 0.244 237 I C 2.167 178.069 176.117 -0.357 0.000 1.075 237 I CA 1.639 62.690 61.300 -0.415 0.000 1.332 237 I CB -1.310 36.219 38.000 -0.785 0.000 1.033 237 I HN 0.229 nan 8.210 nan 0.000 0.410 238 F N 0.769 120.498 119.950 -0.369 0.000 2.134 238 F HA -0.207 4.320 4.527 0.000 0.000 0.299 238 F C 2.544 178.237 175.800 -0.178 0.000 1.097 238 F CA 1.067 58.780 58.000 -0.478 0.000 1.264 238 F CB -0.330 37.819 39.000 -1.418 0.000 1.001 238 F HN -0.028 nan 8.300 nan 0.000 0.479 239 L N -0.305 120.925 121.223 0.012 0.000 2.056 239 L HA -0.203 4.137 4.340 0.000 0.000 0.207 239 L C 2.187 179.131 176.870 0.124 0.000 1.078 239 L CA 1.423 56.349 54.840 0.142 0.000 0.749 239 L CB -0.768 41.364 42.059 0.123 0.000 0.901 239 L HN 0.189 nan 8.230 nan 0.000 0.433 240 E N -0.115 120.113 120.200 0.047 0.000 2.265 240 E HA -0.186 4.164 4.350 0.000 0.000 0.196 240 E C 1.650 178.298 176.600 0.080 0.000 0.996 240 E CA 0.922 57.341 56.400 0.033 0.000 0.832 240 E CB -0.079 29.602 29.700 -0.031 0.000 0.756 240 E HN 0.532 nan 8.360 nan 0.000 0.491 241 M N -0.132 119.566 119.600 0.163 0.000 2.551 241 M HA 0.151 4.631 4.480 0.000 0.000 0.252 241 M C 0.713 177.248 176.300 0.392 0.000 1.219 241 M CA 0.082 55.557 55.300 0.292 0.000 0.978 241 M CB 0.764 33.598 32.600 0.389 0.000 1.533 241 M HN 0.235 nan 8.290 nan 0.000 0.474 242 G N 0.663 109.615 108.800 0.252 0.000 2.166 242 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 242 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 242 G C -0.162 174.826 174.900 0.146 0.000 0.986 242 G CA -0.084 45.101 45.100 0.142 0.000 0.683 242 G HN 0.420 nan 8.290 nan 0.000 0.527 243 F N 1.319 121.411 119.950 0.237 0.000 2.396 243 F HA 0.538 5.066 4.527 0.000 0.000 0.343 243 F C 1.198 177.261 175.800 0.440 0.000 1.104 243 F CA -0.154 58.055 58.000 0.348 0.000 1.161 243 F CB 1.407 40.709 39.000 0.504 0.000 1.146 243 F HN -0.073 nan 8.300 nan 0.000 0.522 244 T N 2.460 117.319 114.554 0.509 0.000 2.889 244 T HA 0.119 4.469 4.350 0.000 0.000 0.291 244 T C -0.252 174.572 174.700 0.205 0.000 0.995 244 T CA -0.624 61.697 62.100 0.370 0.000 1.092 244 T CB 0.728 69.762 68.868 0.276 0.000 0.954 244 T HN 0.533 nan 8.240 nan 0.000 0.506 245 E N 3.995 124.136 120.200 -0.098 0.000 2.152 245 E HA 0.243 4.593 4.350 0.000 0.000 0.285 245 E C 0.060 176.376 176.600 -0.473 0.000 1.043 245 E CA -0.553 55.397 56.400 -0.751 0.000 0.839 245 E CB 0.355 29.718 29.700 -0.562 0.000 1.069 245 E HN 0.542 nan 8.360 nan 0.000 0.399 246 M N 4.416 123.690 119.600 -0.543 0.000 2.249 246 M HA 0.514 4.994 4.480 0.000 0.000 0.351 246 M C -2.230 173.852 176.300 -0.364 0.000 1.180 246 M CA -2.045 52.986 55.300 -0.448 0.000 1.127 246 M CB 0.846 33.138 32.600 -0.513 0.000 1.546 246 M HN 0.196 nan 8.290 nan 0.000 0.461 247 P HA 0.182 nan 4.420 nan 0.000 0.272 247 P C -0.547 176.631 177.300 -0.204 0.000 1.223 247 P CA -0.099 62.867 63.100 -0.223 0.000 0.784 247 P CB 0.775 32.356 31.700 -0.197 0.000 0.923 248 T N -0.902 113.556 114.554 -0.161 0.000 3.399 248 T HA 0.090 4.440 4.350 0.000 0.000 0.305 248 T C -0.384 174.246 174.700 -0.117 0.000 0.983 248 T CA -0.128 61.898 62.100 -0.123 0.000 0.967 248 T CB -0.434 68.388 68.868 -0.076 0.000 1.186 248 T HN 0.291 nan 8.240 nan 0.000 0.504 249 D N 5.210 125.517 120.400 -0.155 0.000 2.598 249 D HA 0.125 4.765 4.640 0.000 0.000 0.231 249 D C 0.335 176.523 176.300 -0.187 0.000 1.127 249 D CA 0.253 54.134 54.000 -0.198 0.000 1.126 249 D CB -0.380 40.316 40.800 -0.173 0.000 1.124 249 D HN 0.481 nan 8.370 nan 0.000 0.485 250 N N 1.054 119.652 118.700 -0.170 0.000 3.354 250 N HA -0.072 4.668 4.740 0.000 0.000 0.196 250 N C -0.362 175.209 175.510 0.102 0.000 1.486 250 N CA -0.501 52.501 53.050 -0.080 0.000 0.768 250 N CB -0.828 37.616 38.487 -0.071 0.000 1.625 250 N HN 0.154 nan 8.380 nan 0.000 0.636 251 F N 0.571 120.543 119.950 0.037 0.000 2.451 251 F HA 0.199 4.726 4.527 0.000 0.000 0.299 251 F C 0.797 176.608 175.800 0.019 0.000 1.101 251 F CA 0.430 58.503 58.000 0.122 0.000 1.436 251 F CB 0.425 39.488 39.000 0.106 0.000 1.074 251 F HN 0.251 nan 8.300 nan 0.000 0.553 252 I N 0.726 121.386 120.570 0.150 0.000 2.328 252 I HA 0.184 4.354 4.170 0.000 0.000 0.287 252 I C -0.272 175.859 176.117 0.024 0.000 1.012 252 I CA -0.446 60.880 61.300 0.042 0.000 1.195 252 I CB 1.055 39.061 38.000 0.011 0.000 1.350 252 I HN -0.156 nan 8.210 nan 0.000 0.464 253 E N 4.125 124.324 120.200 -0.000 0.000 2.227 253 E HA 0.364 4.714 4.350 0.000 0.000 0.268 253 E C -0.596 176.008 176.600 0.007 0.000 0.907 253 E CA -0.408 55.996 56.400 0.007 0.000 0.786 253 E CB 2.357 32.039 29.700 -0.030 0.000 1.191 253 E HN 0.590 nan 8.360 nan 0.000 0.411 254 S N 0.822 116.589 115.700 0.111 0.000 2.565 254 S HA 0.058 4.528 4.470 0.000 0.000 0.276 254 S C 1.272 175.925 174.600 0.088 0.000 1.326 254 S CA -0.095 58.181 58.200 0.127 0.000 1.045 254 S CB 1.479 64.821 63.200 0.235 0.000 0.918 254 S HN 0.441 nan 8.310 nan 0.000 0.505 255 S N 2.072 117.803 115.700 0.051 0.000 2.392 255 S HA -0.185 4.285 4.470 0.000 0.000 0.232 255 S C 1.301 175.989 174.600 0.145 0.000 1.041 255 S CA 1.710 59.950 58.200 0.067 0.000 1.026 255 S CB -0.933 62.393 63.200 0.210 0.000 0.845 255 S HN 0.766 nan 8.310 nan 0.000 0.465 256 F N 0.551 120.526 119.950 0.041 0.000 2.043 256 F HA -0.132 4.395 4.527 0.000 0.000 0.297 256 F C 1.741 177.493 175.800 -0.080 0.000 1.121 256 F CA 2.041 60.029 58.000 -0.021 0.000 1.199 256 F CB -0.902 38.003 39.000 -0.158 0.000 0.968 256 F HN 0.326 nan 8.300 nan 0.000 0.478 257 W N 0.656 121.939 121.300 -0.028 0.000 2.402 257 W HA -0.089 4.571 4.660 0.000 0.000 0.286 257 W C 2.511 178.913 176.519 -0.195 0.000 1.221 257 W CA 1.315 58.571 57.345 -0.147 0.000 1.257 257 W CB -0.734 28.731 29.460 0.008 0.000 1.120 257 W HN 0.135 nan 8.180 nan 0.000 0.551 258 N N -1.471 117.181 118.700 -0.080 0.000 2.409 258 N HA -0.077 4.663 4.740 0.000 0.000 0.179 258 N C 0.990 176.225 175.510 -0.459 0.000 1.032 258 N CA 0.951 53.758 53.050 -0.405 0.000 0.898 258 N CB -0.021 37.950 38.487 -0.861 0.000 0.971 258 N HN 0.130 nan 8.380 nan 0.000 0.441 259 F N -0.536 119.440 119.950 0.043 0.000 1.965 259 F HA 0.199 4.726 4.527 0.000 0.000 0.237 259 F C 1.779 177.595 175.800 0.026 0.000 1.132 259 F CA -0.777 57.264 58.000 0.069 0.000 1.272 259 F CB -0.190 38.857 39.000 0.078 0.000 1.657 259 F HN -0.183 nan 8.300 nan 0.000 0.525 260 D N 1.542 122.058 120.400 0.193 0.000 2.191 260 D HA -0.279 4.361 4.640 0.000 0.000 0.190 260 D C 2.078 178.329 176.300 -0.081 0.000 1.007 260 D CA 1.896 55.941 54.000 0.074 0.000 0.865 260 D CB -0.459 40.427 40.800 0.143 0.000 0.929 260 D HN 0.300 nan 8.370 nan 0.000 0.447 261 A N 0.715 123.199 122.820 -0.560 0.000 2.015 261 A HA -0.061 4.259 4.320 0.000 0.000 0.219 261 A C 2.202 179.801 177.584 0.026 0.000 1.163 261 A CA 0.585 52.363 52.037 -0.433 0.000 0.646 261 A CB -0.496 18.115 19.000 -0.648 0.000 0.806 261 A HN 0.199 nan 8.150 nan 0.000 0.448 262 L N -1.934 119.341 121.223 0.087 0.000 2.645 262 L HA 0.212 4.552 4.340 0.000 0.000 0.234 262 L C 0.497 177.615 176.870 0.413 0.000 1.165 262 L CA -0.331 54.599 54.840 0.150 0.000 0.944 262 L CB -0.397 41.688 42.059 0.043 0.000 1.149 262 L HN 0.355 nan 8.230 nan 0.000 0.446 263 F N 1.190 121.290 119.950 0.249 0.000 3.090 263 F HA -0.316 4.211 4.527 0.000 0.000 0.282 263 F C 0.704 176.695 175.800 0.318 0.000 0.923 263 F CA 0.500 58.672 58.000 0.286 0.000 0.977 263 F CB -1.172 37.935 39.000 0.179 0.000 0.954 263 F HN 0.276 nan 8.300 nan 0.000 0.695 264 Q N 2.570 122.536 119.800 0.277 0.000 2.430 264 Q HA 0.297 4.637 4.340 0.000 0.000 0.245 264 Q C -1.952 174.016 176.000 -0.054 0.000 1.021 264 Q CA -2.177 53.621 55.803 -0.008 0.000 0.867 264 Q CB 1.103 29.882 28.738 0.068 0.000 1.210 264 Q HN 0.115 nan 8.270 nan 0.000 0.487 265 P HA -0.200 nan 4.420 nan 0.000 0.266 265 P C -0.346 176.873 177.300 -0.135 0.000 1.180 265 P CA 0.694 63.555 63.100 -0.398 0.000 0.765 265 P CB 0.831 31.764 31.700 -1.279 0.000 0.806 266 Q N 1.230 121.082 119.800 0.086 0.000 2.230 266 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 266 Q C 1.065 177.053 176.000 -0.019 0.000 0.963 266 Q CA 1.231 57.075 55.803 0.067 0.000 0.866 266 Q CB -0.223 28.577 28.738 0.103 0.000 0.931 266 Q HN 0.633 nan 8.270 nan 0.000 0.452 267 Q N 0.164 119.897 119.800 -0.112 0.000 2.642 267 Q HA 0.155 4.495 4.340 0.000 0.000 0.319 267 Q C -0.748 175.171 176.000 -0.134 0.000 1.030 267 Q CA 0.032 55.763 55.803 -0.120 0.000 0.943 267 Q CB -0.178 28.474 28.738 -0.144 0.000 1.323 267 Q HN 0.167 nan 8.270 nan 0.000 0.419 268 H N -0.094 118.846 119.070 -0.217 0.000 2.457 268 H HA 0.274 4.830 4.556 0.000 0.000 0.335 268 H C -1.872 173.366 175.328 -0.149 0.000 1.115 268 H CA -2.265 53.660 56.048 -0.205 0.000 1.219 268 H CB 1.597 31.208 29.762 -0.250 0.000 1.471 268 H HN -0.044 nan 8.280 nan 0.000 0.491 269 P HA -0.162 nan 4.420 nan 0.000 0.218 269 P C 0.692 177.883 177.300 -0.182 0.000 1.146 269 P CA 1.860 64.767 63.100 -0.322 0.000 0.813 269 P CB 0.178 31.666 31.700 -0.354 0.000 0.778 270 A N -0.449 122.278 122.820 -0.155 0.000 2.066 270 A HA -0.094 4.226 4.320 0.000 0.000 0.218 270 A C 1.993 179.559 177.584 -0.031 0.000 1.157 270 A CA 0.868 52.920 52.037 0.024 0.000 0.670 270 A CB -0.640 18.480 19.000 0.199 0.000 0.804 270 A HN 0.106 nan 8.150 nan 0.000 0.453 271 R N 0.215 120.644 120.500 -0.118 0.000 2.310 271 R HA 0.027 4.367 4.340 0.000 0.000 0.202 271 R C -0.345 176.047 176.300 0.154 0.000 0.933 271 R CA -0.075 56.010 56.100 -0.026 0.000 1.054 271 R CB -0.078 30.159 30.300 -0.104 0.000 0.985 271 R HN 0.428 nan 8.270 nan 0.000 0.489 272 D N 1.693 122.138 120.400 0.076 0.000 2.424 272 D HA -0.046 4.594 4.640 0.000 0.000 0.244 272 D C 0.497 176.885 176.300 0.147 0.000 1.134 272 D CA 0.284 54.315 54.000 0.052 0.000 0.881 272 D CB 0.987 41.810 40.800 0.038 0.000 1.191 272 D HN 0.114 nan 8.370 nan 0.000 0.445 273 Q N 1.813 121.626 119.800 0.022 0.000 2.518 273 Q HA -0.104 4.236 4.340 0.000 0.000 0.217 273 Q C 0.513 176.636 176.000 0.204 0.000 0.974 273 Q CA 0.593 56.451 55.803 0.091 0.000 0.971 273 Q CB -0.049 28.593 28.738 -0.160 0.000 0.988 273 Q HN 0.561 nan 8.270 nan 0.000 0.536 274 H N -1.106 118.029 119.070 0.109 0.000 3.058 274 H HA 0.092 4.648 4.556 0.000 0.000 0.266 274 H C 0.360 175.734 175.328 0.077 0.000 1.135 274 H CA -0.274 55.827 56.048 0.089 0.000 1.174 274 H CB 1.012 30.801 29.762 0.045 0.000 1.581 274 H HN 0.186 nan 8.280 nan 0.000 0.553 275 D N -0.437 120.083 120.400 0.199 0.000 2.415 275 D HA 0.084 4.724 4.640 0.000 0.000 0.269 275 D C 0.165 176.502 176.300 0.062 0.000 1.099 275 D CA 0.595 54.656 54.000 0.101 0.000 0.865 275 D CB 1.306 42.166 40.800 0.099 0.000 1.359 275 D HN 0.031 nan 8.370 nan 0.000 0.506 276 T N 0.182 114.837 114.554 0.168 0.000 2.856 276 T HA 0.398 4.748 4.350 0.000 0.000 0.283 276 T C -0.152 174.719 174.700 0.284 0.000 1.008 276 T CA -0.501 61.682 62.100 0.137 0.000 0.997 276 T CB 1.552 70.557 68.868 0.228 0.000 0.992 276 T HN -0.118 nan 8.240 nan 0.000 0.454 277 F N 2.774 122.768 119.950 0.073 0.000 2.619 277 F HA 0.296 4.823 4.527 0.000 0.000 0.350 277 F C 0.200 176.010 175.800 0.017 0.000 1.259 277 F CA -0.920 57.113 58.000 0.056 0.000 1.204 277 F CB -0.256 38.722 39.000 -0.037 0.000 1.556 277 F HN 0.481 nan 8.300 nan 0.000 0.650 278 F N 2.902 122.976 119.950 0.207 0.000 2.459 278 F HA 0.165 4.693 4.527 0.000 0.000 0.346 278 F C 0.286 176.118 175.800 0.054 0.000 1.128 278 F CA -0.902 57.165 58.000 0.111 0.000 1.268 278 F CB 0.757 39.807 39.000 0.082 0.000 1.161 278 F HN 0.178 nan 8.300 nan 0.000 0.583 279 L N 1.201 122.515 121.223 0.152 0.000 2.334 279 L HA 0.553 4.893 4.340 0.000 0.000 0.275 279 L C 0.812 177.721 176.870 0.065 0.000 1.036 279 L CA -0.766 54.110 54.840 0.059 0.000 0.807 279 L CB 1.025 43.078 42.059 -0.010 0.000 1.231 279 L HN 0.651 nan 8.230 nan 0.000 0.438 280 R N 0.469 120.980 120.500 0.019 0.000 2.090 280 R HA -0.092 4.249 4.340 0.000 0.000 0.228 280 R C 0.924 177.228 176.300 0.006 0.000 1.110 280 R CA 1.712 57.819 56.100 0.011 0.000 0.973 280 R CB 0.091 30.384 30.300 -0.012 0.000 0.869 280 R HN 1.050 nan 8.270 nan 0.000 0.440 281 D N -0.465 119.932 120.400 -0.005 0.000 2.296 281 D HA 0.019 4.659 4.640 0.000 0.000 0.248 281 D C -1.268 175.034 176.300 0.003 0.000 1.162 281 D CA 0.028 54.025 54.000 -0.005 0.000 0.956 281 D CB -0.362 40.429 40.800 -0.015 0.000 1.011 281 D HN 0.010 nan 8.370 nan 0.000 0.404 282 P HA 0.144 nan 4.420 nan 0.000 0.274 282 P C 0.139 177.452 177.300 0.021 0.000 1.370 282 P CA 0.310 63.414 63.100 0.007 0.000 0.760 282 P CB -0.296 31.405 31.700 0.002 0.000 1.308 283 A N -0.598 122.239 122.820 0.029 0.000 2.183 283 A HA -0.229 4.091 4.320 0.000 0.000 0.224 283 A C 1.130 178.751 177.584 0.061 0.000 1.169 283 A CA 1.582 53.653 52.037 0.057 0.000 0.674 283 A CB -0.569 18.467 19.000 0.059 0.000 0.812 283 A HN 0.169 nan 8.150 nan 0.000 0.481 284 E N -0.413 119.810 120.200 0.040 0.000 2.129 284 E HA 0.553 4.903 4.350 0.000 0.000 0.268 284 E C -0.108 176.513 176.600 0.035 0.000 0.900 284 E CA 0.039 56.461 56.400 0.036 0.000 0.755 284 E CB 1.411 31.123 29.700 0.021 0.000 1.117 284 E HN 0.387 nan 8.360 nan 0.000 0.410 285 A N 3.544 126.391 122.820 0.045 0.000 2.466 285 A HA 0.176 4.496 4.320 0.000 0.000 0.238 285 A C 0.782 178.386 177.584 0.033 0.000 1.074 285 A CA 0.075 52.142 52.037 0.050 0.000 0.774 285 A CB 0.201 19.247 19.000 0.076 0.000 1.015 285 A HN 0.673 nan 8.150 nan 0.000 0.498 286 L N 0.207 121.450 121.223 0.033 0.000 2.965 286 L HA 0.382 4.722 4.340 0.000 0.000 0.254 286 L C 0.387 177.271 176.870 0.023 0.000 1.220 286 L CA 0.171 55.024 54.840 0.021 0.000 1.023 286 L CB -0.523 41.545 42.059 0.016 0.000 1.355 286 L HN 0.859 nan 8.230 nan 0.000 0.545 287 Q N 1.091 120.910 119.800 0.032 0.000 2.849 287 Q HA 0.561 4.901 4.340 0.000 0.000 0.267 287 Q C -2.274 173.751 176.000 0.041 0.000 0.957 287 Q CA -0.497 55.326 55.803 0.033 0.000 0.856 287 Q CB 2.069 30.835 28.738 0.046 0.000 1.740 287 Q HN 0.164 nan 8.270 nan 0.000 0.441 288 L N 2.191 123.414 121.223 -0.001 0.000 2.710 288 L HA 0.509 4.849 4.340 0.000 0.000 0.260 288 L C -2.376 174.454 176.870 -0.067 0.000 0.993 288 L CA -1.481 53.312 54.840 -0.079 0.000 0.877 288 L CB 2.746 44.613 42.059 -0.320 0.000 1.461 288 L HN 0.583 nan 8.230 nan 0.000 0.413 289 P HA 0.117 nan 4.420 nan 0.000 0.218 289 P C 0.882 178.157 177.300 -0.042 0.000 1.793 289 P CA -0.382 62.732 63.100 0.024 0.000 0.941 289 P CB 0.603 32.364 31.700 0.102 0.000 1.919 290 M N 1.257 120.795 119.600 -0.103 0.000 2.211 290 M HA -0.293 4.187 4.480 0.000 0.000 0.244 290 M C 0.809 177.072 176.300 -0.062 0.000 1.077 290 M CA 2.074 57.306 55.300 -0.114 0.000 1.053 290 M CB -1.417 31.149 32.600 -0.057 0.000 1.347 290 M HN 0.123 nan 8.290 nan 0.000 0.395 291 D N -2.016 118.401 120.400 0.028 0.000 2.077 291 D HA -0.211 4.429 4.640 0.000 0.000 0.193 291 D C 1.779 178.154 176.300 0.124 0.000 0.989 291 D CA 1.714 55.762 54.000 0.081 0.000 0.831 291 D CB -0.549 40.331 40.800 0.134 0.000 0.979 291 D HN 0.481 nan 8.370 nan 0.000 0.449 292 Y N 1.736 122.075 120.300 0.065 0.000 2.114 292 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 292 Y C 2.077 177.988 175.900 0.019 0.000 1.165 292 Y CA 0.842 59.014 58.100 0.119 0.000 1.148 292 Y CB -0.702 37.858 38.460 0.166 0.000 0.972 292 Y HN -0.139 nan 8.280 nan 0.000 0.504 293 V N 0.475 120.189 119.914 -0.333 0.000 2.392 293 V HA -0.331 3.789 4.120 0.000 0.000 0.249 293 V C 2.397 178.251 176.094 -0.401 0.000 1.059 293 V CA 2.203 64.168 62.300 -0.559 0.000 1.051 293 V CB -0.858 30.558 31.823 -0.678 0.000 0.658 293 V HN 0.341 nan 8.190 nan 0.000 0.455 294 Q N 0.383 120.050 119.800 -0.222 0.000 2.046 294 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 294 Q C 2.362 178.272 176.000 -0.150 0.000 0.975 294 Q CA 1.755 57.460 55.803 -0.164 0.000 0.836 294 Q CB -0.326 28.374 28.738 -0.064 0.000 0.896 294 Q HN 0.523 nan 8.270 nan 0.000 0.428 295 R N -0.782 119.687 120.500 -0.052 0.000 2.127 295 R HA -0.101 4.239 4.340 0.000 0.000 0.238 295 R C 2.151 178.447 176.300 -0.007 0.000 1.134 295 R CA 1.298 57.423 56.100 0.041 0.000 0.975 295 R CB -0.308 30.122 30.300 0.216 0.000 0.865 295 R HN 0.170 nan 8.270 nan 0.000 0.447 296 V N 1.306 121.113 119.914 -0.178 0.000 2.239 296 V HA -0.251 3.869 4.120 0.000 0.000 0.242 296 V C 2.428 178.300 176.094 -0.370 0.000 1.038 296 V CA 1.702 63.886 62.300 -0.195 0.000 1.002 296 V CB -0.648 30.969 31.823 -0.344 0.000 0.641 296 V HN 0.299 nan 8.190 nan 0.000 0.449 297 K N 0.584 120.457 120.400 -0.880 0.000 2.097 297 K HA -0.337 3.983 4.320 0.000 0.000 0.214 297 K C 2.291 178.682 176.600 -0.349 0.000 1.052 297 K CA 2.561 58.200 56.287 -1.081 0.000 0.932 297 K CB -0.283 31.759 32.500 -0.763 0.000 0.716 297 K HN 0.412 nan 8.250 nan 0.000 0.455 298 R N 0.268 120.649 120.500 -0.197 0.000 2.151 298 R HA -0.156 4.184 4.340 0.000 0.000 0.220 298 R C 2.404 178.703 176.300 -0.000 0.000 1.120 298 R CA 3.032 59.086 56.100 -0.075 0.000 0.882 298 R CB -1.118 29.136 30.300 -0.077 0.000 0.806 298 R HN 0.478 nan 8.270 nan 0.000 0.440 299 T N -1.178 113.388 114.554 0.021 0.000 2.802 299 T HA -0.241 4.109 4.350 0.000 0.000 0.269 299 T C 1.959 176.826 174.700 0.278 0.000 1.062 299 T CA 1.716 63.873 62.100 0.095 0.000 1.133 299 T CB -0.728 68.222 68.868 0.137 0.000 0.852 299 T HN 0.411 nan 8.240 nan 0.000 0.485 300 H N 1.239 120.434 119.070 0.208 0.000 2.357 300 H HA -0.028 4.528 4.556 0.000 0.000 0.301 300 H C 2.769 178.296 175.328 0.332 0.000 1.082 300 H CA 2.070 58.302 56.048 0.307 0.000 1.342 300 H CB 0.067 29.865 29.762 0.059 0.000 1.389 300 H HN 0.707 nan 8.280 nan 0.000 0.511 301 S N -0.795 115.065 115.700 0.267 0.000 2.506 301 S HA 0.018 4.488 4.470 0.000 0.000 0.230 301 S C 1.824 176.516 174.600 0.154 0.000 1.066 301 S CA -0.107 58.210 58.200 0.196 0.000 0.940 301 S CB 0.204 63.434 63.200 0.049 0.000 0.818 301 S HN 0.334 nan 8.310 nan 0.000 0.518 302 Q N 0.998 120.853 119.800 0.093 0.000 2.391 302 Q HA 0.440 4.780 4.340 0.000 0.000 0.211 302 Q C 1.062 177.084 176.000 0.036 0.000 0.908 302 Q CA 0.306 56.141 55.803 0.053 0.000 0.920 302 Q CB 0.548 29.295 28.738 0.014 0.000 1.056 302 Q HN 0.722 nan 8.270 nan 0.000 0.523 303 G N -0.177 108.650 108.800 0.045 0.000 2.582 303 G HA2 0.176 4.136 3.960 0.000 0.000 0.222 303 G HA3 0.176 4.136 3.960 0.000 0.000 0.222 303 G C -0.099 174.747 174.900 -0.091 0.000 1.311 303 G CA -0.519 44.589 45.100 0.014 0.000 0.915 303 G HN 0.755 nan 8.290 nan 0.000 0.528 304 G N -3.425 105.301 108.800 -0.123 0.000 2.353 304 G HA2 0.541 4.501 3.960 0.000 0.000 0.424 304 G HA3 0.541 4.501 3.960 0.000 0.000 0.424 304 G C 0.200 174.986 174.900 -0.190 0.000 1.320 304 G CA 0.412 45.351 45.100 -0.269 0.000 0.995 304 G HN 2.389 nan 8.290 nan 0.000 0.580 305 Y N -0.948 119.333 120.300 -0.031 0.000 4.538 305 Y HA -0.178 4.372 4.550 0.000 0.000 0.225 305 Y C 2.253 178.122 175.900 -0.053 0.000 1.074 305 Y CA 2.185 60.258 58.100 -0.045 0.000 1.942 305 Y CB -1.391 37.030 38.460 -0.065 0.000 1.618 305 Y HN 2.646 nan 8.280 nan 0.000 0.642 306 G N -0.983 107.848 108.800 0.051 0.000 2.218 306 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 306 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 306 G C 0.144 175.043 174.900 -0.001 0.000 0.994 306 G CA 0.228 45.341 45.100 0.020 0.000 0.637 306 G HN 0.745 nan 8.290 nan 0.000 0.505 307 S N -0.592 115.101 115.700 -0.012 0.000 2.713 307 S HA 0.655 5.125 4.470 0.000 0.000 0.283 307 S C 0.659 175.250 174.600 -0.015 0.000 1.161 307 S CA 0.047 58.231 58.200 -0.026 0.000 0.999 307 S CB 1.321 64.480 63.200 -0.068 0.000 1.039 307 S HN 0.305 nan 8.310 nan 0.000 0.548 308 Q N 1.472 121.268 119.800 -0.007 0.000 2.241 308 Q HA 0.291 4.631 4.340 0.000 0.000 0.296 308 Q C 0.983 176.996 176.000 0.021 0.000 0.889 308 Q CA -0.127 55.680 55.803 0.007 0.000 1.089 308 Q CB 0.384 29.126 28.738 0.008 0.000 1.195 308 Q HN 0.991 nan 8.270 nan 0.000 0.451 309 G N 0.867 109.692 108.800 0.043 0.000 2.595 309 G HA2 -0.337 3.623 3.960 0.000 0.000 0.382 309 G HA3 -0.337 3.623 3.960 0.000 0.000 0.382 309 G C -0.055 174.807 174.900 -0.064 0.000 1.327 309 G CA 0.225 45.369 45.100 0.073 0.000 0.916 309 G HN 0.578 nan 8.290 nan 0.000 0.547 310 Y N 0.642 121.051 120.300 0.183 0.000 2.458 310 Y HA 0.304 4.854 4.550 0.000 0.000 0.256 310 Y C 1.525 177.560 175.900 0.224 0.000 1.159 310 Y CA 0.347 58.522 58.100 0.124 0.000 1.261 310 Y CB 0.374 38.805 38.460 -0.048 0.000 1.119 310 Y HN 0.528 nan 8.280 nan 0.000 0.524 311 K N 0.738 121.356 120.400 0.363 0.000 3.156 311 K HA -0.259 4.061 4.320 0.000 0.000 0.266 311 K C -1.105 175.702 176.600 0.346 0.000 0.966 311 K CA 0.709 57.159 56.287 0.272 0.000 0.719 311 K CB -2.139 30.463 32.500 0.171 0.000 1.333 311 K HN 0.554 nan 8.250 nan 0.000 0.468 312 Y N -2.428 117.975 120.300 0.172 0.000 2.665 312 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 312 Y C -0.425 175.570 175.900 0.158 0.000 1.085 312 Y CA -2.087 56.098 58.100 0.142 0.000 1.096 312 Y CB 1.033 39.572 38.460 0.131 0.000 1.301 312 Y HN -0.042 nan 8.280 nan 0.000 0.493 313 N N 1.544 120.204 118.700 -0.066 0.000 2.420 313 N HA 0.049 4.789 4.740 0.000 0.000 0.249 313 N C -1.802 173.505 175.510 -0.339 0.000 1.033 313 N CA -0.260 52.694 53.050 -0.159 0.000 0.944 313 N CB 0.410 38.876 38.487 -0.036 0.000 1.113 313 N HN 0.847 nan 8.380 nan 0.000 0.502 314 W N 4.687 125.675 121.300 -0.521 0.000 2.485 314 W HA 0.180 4.840 4.660 0.000 0.000 0.315 314 W C -0.249 176.147 176.519 -0.205 0.000 1.304 314 W CA -0.373 56.705 57.345 -0.446 0.000 1.345 314 W CB 0.329 29.577 29.460 -0.353 0.000 1.368 314 W HN 0.247 nan 8.180 nan 0.000 0.497 315 K N 6.085 126.121 120.400 -0.605 0.000 2.248 315 K HA 0.162 4.482 4.320 0.000 0.000 0.281 315 K C 0.879 176.958 176.600 -0.868 0.000 1.054 315 K CA -0.261 55.729 56.287 -0.495 0.000 0.903 315 K CB 1.167 33.477 32.500 -0.316 0.000 1.077 315 K HN 0.658 nan 8.250 nan 0.000 0.474 316 L N 2.132 123.020 121.223 -0.558 0.000 2.093 316 L HA -0.196 4.144 4.340 0.000 0.000 0.208 316 L C 0.513 177.205 176.870 -0.295 0.000 1.085 316 L CA 1.668 56.230 54.840 -0.463 0.000 0.755 316 L CB 0.107 42.162 42.059 -0.008 0.000 0.904 316 L HN 0.726 nan 8.230 nan 0.000 0.435 317 D N -0.432 119.845 120.400 -0.205 0.000 2.228 317 D HA -0.254 4.386 4.640 0.000 0.000 0.203 317 D C 1.934 178.162 176.300 -0.120 0.000 0.988 317 D CA 1.158 55.084 54.000 -0.125 0.000 0.864 317 D CB 0.133 40.873 40.800 -0.099 0.000 0.928 317 D HN 0.389 nan 8.370 nan 0.000 0.469 318 E N 0.608 120.683 120.200 -0.207 0.000 2.028 318 E HA -0.022 4.328 4.350 0.000 0.000 0.190 318 E C 1.940 178.512 176.600 -0.047 0.000 0.984 318 E CA 1.322 57.640 56.400 -0.138 0.000 0.800 318 E CB -0.449 29.110 29.700 -0.233 0.000 0.758 318 E HN 0.132 nan 8.360 nan 0.000 0.448 319 A N 1.095 123.818 122.820 -0.162 0.000 2.024 319 A HA -0.196 4.124 4.320 0.000 0.000 0.220 319 A C 2.057 179.707 177.584 0.109 0.000 1.164 319 A CA 1.519 53.589 52.037 0.055 0.000 0.643 319 A CB -0.580 18.527 19.000 0.178 0.000 0.806 319 A HN 0.144 nan 8.150 nan 0.000 0.451 320 R N 0.464 120.986 120.500 0.037 0.000 2.189 320 R HA -0.021 4.319 4.340 0.000 0.000 0.223 320 R C 0.126 176.480 176.300 0.090 0.000 1.092 320 R CA 0.492 56.623 56.100 0.051 0.000 0.989 320 R CB -0.483 29.823 30.300 0.012 0.000 0.876 320 R HN 0.507 nan 8.270 nan 0.000 0.457 321 K N 2.547 123.030 120.400 0.139 0.000 2.430 321 K HA -0.014 4.306 4.320 0.000 0.000 0.280 321 K C -0.063 176.622 176.600 0.140 0.000 1.063 321 K CA 0.132 56.555 56.287 0.227 0.000 1.071 321 K CB 0.156 32.959 32.500 0.506 0.000 0.899 321 K HN -0.032 nan 8.250 nan 0.000 0.473 322 N N 2.292 121.050 118.700 0.097 0.000 2.513 322 N HA 0.422 5.162 4.740 0.000 0.000 0.274 322 N C -0.441 175.020 175.510 -0.083 0.000 1.189 322 N CA -0.329 52.729 53.050 0.012 0.000 0.975 322 N CB 0.603 39.106 38.487 0.027 0.000 1.157 322 N HN 0.368 nan 8.380 nan 0.000 0.465 323 L N -2.377 118.759 121.223 -0.145 0.000 2.816 323 L HA 0.612 4.952 4.340 0.000 0.000 0.262 323 L C -1.491 175.308 176.870 -0.120 0.000 1.106 323 L CA -0.938 53.779 54.840 -0.206 0.000 0.973 323 L CB 0.983 42.750 42.059 -0.486 0.000 1.570 323 L HN 0.217 nan 8.230 nan 0.000 0.379 324 L N 1.830 123.005 121.223 -0.080 0.000 2.262 324 L HA 0.535 4.875 4.340 0.000 0.000 0.288 324 L C 0.296 177.189 176.870 0.039 0.000 1.035 324 L CA -0.562 54.246 54.840 -0.053 0.000 0.820 324 L CB 1.182 43.152 42.059 -0.148 0.000 1.204 324 L HN 0.676 nan 8.230 nan 0.000 0.424 325 R N 1.506 122.046 120.500 0.068 0.000 2.870 325 R HA -0.168 4.172 4.340 0.000 0.000 0.283 325 R C 1.256 177.518 176.300 -0.065 0.000 0.805 325 R CA 0.904 56.995 56.100 -0.014 0.000 1.110 325 R CB 0.402 30.751 30.300 0.082 0.000 0.900 325 R HN 0.800 nan 8.270 nan 0.000 0.406 326 T N 0.753 115.142 114.554 -0.274 0.000 3.067 326 T HA 0.021 4.371 4.350 0.000 0.000 0.257 326 T C -0.004 174.584 174.700 -0.186 0.000 1.105 326 T CA 0.678 62.618 62.100 -0.267 0.000 1.104 326 T CB -0.171 68.540 68.868 -0.262 0.000 0.925 326 T HN 0.853 nan 8.240 nan 0.000 0.498 327 H N -1.833 117.212 119.070 -0.042 0.000 3.094 327 H HA 0.483 5.039 4.556 0.000 0.000 0.346 327 H C 0.588 175.891 175.328 -0.041 0.000 1.238 327 H CA -0.664 55.380 56.048 -0.006 0.000 1.209 327 H CB 0.393 30.200 29.762 0.074 0.000 1.911 327 H HN -0.035 nan 8.280 nan 0.000 0.540 328 T N -2.016 112.624 114.554 0.143 0.000 3.051 328 T HA -0.137 4.213 4.350 0.000 0.000 0.269 328 T C 1.258 175.964 174.700 0.010 0.000 1.127 328 T CA 1.374 63.501 62.100 0.046 0.000 1.107 328 T CB -0.727 68.136 68.868 -0.008 0.000 0.898 328 T HN 0.655 nan 8.240 nan 0.000 0.517 329 T N 2.752 117.280 114.554 -0.044 0.000 2.803 329 T HA -0.168 4.182 4.350 0.000 0.000 0.269 329 T C 2.402 177.024 174.700 -0.130 0.000 1.052 329 T CA 1.659 63.633 62.100 -0.210 0.000 1.136 329 T CB -0.607 67.862 68.868 -0.666 0.000 0.864 329 T HN 0.806 nan 8.240 nan 0.000 0.467 330 S N 2.088 117.815 115.700 0.045 0.000 2.368 330 S HA -0.066 4.404 4.470 0.000 0.000 0.225 330 S C 2.454 177.039 174.600 -0.025 0.000 1.030 330 S CA 1.010 59.239 58.200 0.048 0.000 0.999 330 S CB -0.726 62.510 63.200 0.060 0.000 0.844 330 S HN 0.523 nan 8.310 nan 0.000 0.459 331 A N 1.773 124.558 122.820 -0.057 0.000 1.940 331 A HA -0.049 4.271 4.320 0.000 0.000 0.219 331 A C 2.471 179.973 177.584 -0.137 0.000 1.176 331 A CA 2.050 54.012 52.037 -0.125 0.000 0.631 331 A CB -1.264 17.665 19.000 -0.119 0.000 0.814 331 A HN 0.593 nan 8.150 nan 0.000 0.446 332 S N -0.196 115.452 115.700 -0.087 0.000 2.383 332 S HA 0.023 4.493 4.470 0.000 0.000 0.227 332 S C 2.308 176.877 174.600 -0.052 0.000 1.026 332 S CA 1.024 59.200 58.200 -0.041 0.000 0.981 332 S CB -0.474 62.752 63.200 0.044 0.000 0.818 332 S HN 0.812 nan 8.310 nan 0.000 0.472 333 A N 2.693 125.470 122.820 -0.071 0.000 1.865 333 A HA -0.170 4.150 4.320 0.000 0.000 0.217 333 A C 2.195 179.845 177.584 0.110 0.000 1.191 333 A CA 1.273 53.331 52.037 0.034 0.000 0.623 333 A CB -0.518 18.580 19.000 0.163 0.000 0.826 333 A HN 0.317 nan 8.150 nan 0.000 0.444 334 R N -0.650 119.780 120.500 -0.116 0.000 2.103 334 R HA -0.198 4.142 4.340 0.000 0.000 0.234 334 R C 2.563 178.759 176.300 -0.174 0.000 1.132 334 R CA 1.573 57.406 56.100 -0.445 0.000 0.925 334 R CB -1.206 28.756 30.300 -0.563 0.000 0.842 334 R HN 0.530 nan 8.270 nan 0.000 0.430 335 A N 1.589 124.301 122.820 -0.180 0.000 1.896 335 A HA -0.216 4.104 4.320 0.000 0.000 0.220 335 A C 2.445 180.039 177.584 0.017 0.000 1.206 335 A CA 1.791 53.719 52.037 -0.182 0.000 0.647 335 A CB -0.886 17.923 19.000 -0.318 0.000 0.828 335 A HN 0.262 nan 8.150 nan 0.000 0.455 336 L N -2.586 118.699 121.223 0.104 0.000 2.046 336 L HA -0.194 4.146 4.340 0.000 0.000 0.208 336 L C 2.603 179.540 176.870 0.110 0.000 1.077 336 L CA 1.880 56.816 54.840 0.159 0.000 0.747 336 L CB -0.644 41.491 42.059 0.126 0.000 0.896 336 L HN 0.629 nan 8.230 nan 0.000 0.432 337 Y N 0.826 121.123 120.300 -0.004 0.000 2.128 337 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 337 Y C 2.839 178.718 175.900 -0.035 0.000 1.154 337 Y CA 1.612 59.680 58.100 -0.052 0.000 1.149 337 Y CB -0.155 38.317 38.460 0.019 0.000 0.976 337 Y HN -0.043 nan 8.280 nan 0.000 0.505 338 R N -0.322 120.239 120.500 0.102 0.000 2.094 338 R HA -0.224 4.116 4.340 0.000 0.000 0.239 338 R C 2.233 178.499 176.300 -0.055 0.000 1.137 338 R CA 1.817 57.922 56.100 0.009 0.000 0.943 338 R CB -0.809 29.485 30.300 -0.009 0.000 0.850 338 R HN 0.442 nan 8.270 nan 0.000 0.433 339 L N 0.692 121.923 121.223 0.013 0.000 2.043 339 L HA -0.157 4.183 4.340 0.000 0.000 0.212 339 L C 2.133 179.012 176.870 0.015 0.000 1.075 339 L CA 2.157 57.026 54.840 0.048 0.000 0.752 339 L CB -0.633 41.524 42.059 0.162 0.000 0.891 339 L HN 0.169 nan 8.230 nan 0.000 0.432 340 A N -1.276 121.516 122.820 -0.046 0.000 2.076 340 A HA -0.183 4.137 4.320 0.000 0.000 0.220 340 A C 1.990 179.494 177.584 -0.132 0.000 1.160 340 A CA 1.504 53.492 52.037 -0.081 0.000 0.653 340 A CB -0.443 18.434 19.000 -0.204 0.000 0.801 340 A HN 0.662 nan 8.150 nan 0.000 0.455 341 Q N 0.113 119.802 119.800 -0.185 0.000 2.425 341 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 341 Q C 0.071 176.034 176.000 -0.061 0.000 0.933 341 Q CA 0.316 56.032 55.803 -0.145 0.000 0.939 341 Q CB -0.100 28.535 28.738 -0.170 0.000 1.044 341 Q HN 0.589 nan 8.270 nan 0.000 0.513 342 K N 1.878 122.254 120.400 -0.039 0.000 2.451 342 K HA -0.017 4.303 4.320 0.000 0.000 0.280 342 K C 1.120 177.715 176.600 -0.008 0.000 1.020 342 K CA -0.114 56.156 56.287 -0.028 0.000 1.008 342 K CB 0.725 33.197 32.500 -0.047 0.000 0.917 342 K HN -0.099 nan 8.250 nan 0.000 0.478 343 K N 1.907 122.301 120.400 -0.010 0.000 1.976 343 K HA -0.186 4.134 4.320 0.000 0.000 0.233 343 K C -1.195 175.417 176.600 0.020 0.000 1.032 343 K CA 1.682 57.970 56.287 0.001 0.000 1.032 343 K CB -1.700 30.798 32.500 -0.004 0.000 0.733 343 K HN 0.625 nan 8.250 nan 0.000 0.448 344 P HA 0.190 nan 4.420 nan 0.000 0.296 344 P C -0.637 176.702 177.300 0.066 0.000 1.310 344 P CA -0.770 62.362 63.100 0.054 0.000 0.900 344 P CB 0.775 32.497 31.700 0.037 0.000 1.111 345 F N 1.512 121.464 119.950 0.004 0.000 2.506 345 F HA 0.365 4.892 4.527 0.000 0.000 0.351 345 F C 0.180 175.961 175.800 -0.033 0.000 1.136 345 F CA 0.936 58.932 58.000 -0.007 0.000 1.298 345 F CB 0.753 39.770 39.000 0.029 0.000 1.145 345 F HN 0.296 nan 8.300 nan 0.000 0.593 346 T N 7.741 121.525 114.554 -1.283 0.000 3.011 346 T HA 0.386 4.736 4.350 0.000 0.000 0.303 346 T C -2.883 171.035 174.700 -1.304 0.000 0.997 346 T CA -1.864 59.663 62.100 -0.956 0.000 1.007 346 T CB 1.018 69.609 68.868 -0.463 0.000 1.017 346 T HN 0.520 nan 8.240 nan 0.000 0.443 347 P HA 0.262 nan 4.420 nan 0.000 0.266 347 P C -0.397 176.655 177.300 -0.413 0.000 1.193 347 P CA -0.069 62.754 63.100 -0.462 0.000 0.770 347 P CB 0.713 32.279 31.700 -0.224 0.000 0.836 348 V N -1.256 118.437 119.914 -0.369 0.000 3.181 348 V HA 0.691 4.811 4.120 0.000 0.000 0.307 348 V C -1.045 174.748 176.094 -0.502 0.000 1.310 348 V CA -1.071 60.936 62.300 -0.488 0.000 1.067 348 V CB 2.269 33.621 31.823 -0.785 0.000 1.081 348 V HN 0.393 nan 8.190 nan 0.000 0.453 349 K N 0.986 121.039 120.400 -0.577 0.000 2.687 349 K HA 0.613 4.933 4.320 0.000 0.000 0.249 349 K C -2.157 174.383 176.600 -0.100 0.000 0.994 349 K CA -0.361 55.607 56.287 -0.532 0.000 0.913 349 K CB 1.770 33.595 32.500 -1.125 0.000 1.202 349 K HN 0.680 nan 8.250 nan 0.000 0.460 350 Y N 1.991 122.438 120.300 0.246 0.000 2.528 350 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 350 Y C -0.044 176.006 175.900 0.250 0.000 1.093 350 Y CA -1.443 56.777 58.100 0.200 0.000 1.134 350 Y CB 1.124 39.603 38.460 0.032 0.000 1.253 350 Y HN 0.506 nan 8.280 nan 0.000 0.478 351 F N -1.139 118.806 119.950 -0.009 0.000 2.713 351 F HA 0.815 5.342 4.527 0.000 0.000 0.311 351 F C -1.364 174.192 175.800 -0.407 0.000 1.141 351 F CA -1.154 56.505 58.000 -0.569 0.000 0.939 351 F CB 1.818 39.956 39.000 -1.436 0.000 1.325 351 F HN 0.446 nan 8.300 nan 0.000 0.453 352 S N 1.807 117.230 115.700 -0.462 0.000 2.560 352 S HA 0.694 5.164 4.470 0.000 0.000 0.283 352 S C -1.691 172.842 174.600 -0.111 0.000 1.141 352 S CA -0.830 57.135 58.200 -0.392 0.000 0.902 352 S CB 1.009 64.014 63.200 -0.326 0.000 1.104 352 S HN 0.900 nan 8.310 nan 0.000 0.454 353 I N 2.357 122.916 120.570 -0.018 0.000 2.437 353 I HA 0.531 4.701 4.170 0.000 0.000 0.279 353 I C -0.672 175.471 176.117 0.042 0.000 1.028 353 I CA -0.163 61.168 61.300 0.051 0.000 1.142 353 I CB 1.187 39.260 38.000 0.121 0.000 1.266 353 I HN 0.689 nan 8.210 nan 0.000 0.461 354 D N 4.312 124.743 120.400 0.053 0.000 2.714 354 D HA 0.509 5.149 4.640 0.000 0.000 0.278 354 D C -0.580 175.781 176.300 0.102 0.000 1.102 354 D CA -0.618 53.444 54.000 0.102 0.000 1.108 354 D CB 1.791 42.633 40.800 0.071 0.000 1.444 354 D HN 0.468 nan 8.370 nan 0.000 0.568 355 R N -0.324 120.182 120.500 0.011 0.000 2.536 355 R HA 0.725 5.065 4.340 0.000 0.000 0.279 355 R C -0.305 175.609 176.300 -0.644 0.000 1.001 355 R CA -0.808 55.056 56.100 -0.393 0.000 1.027 355 R CB 1.206 31.096 30.300 -0.683 0.000 1.096 355 R HN 0.220 nan 8.270 nan 0.000 0.502 356 V N -1.244 118.143 119.914 -0.879 0.000 3.181 356 V HA 0.721 4.841 4.120 0.000 0.000 0.314 356 V C -1.060 174.205 176.094 -1.382 0.000 1.173 356 V CA -1.185 60.584 62.300 -0.885 0.000 1.052 356 V CB 1.544 33.086 31.823 -0.469 0.000 1.123 356 V HN 0.727 nan 8.190 nan 0.000 0.454 357 F N 0.918 120.575 119.950 -0.489 0.000 2.539 357 F HA 0.790 5.317 4.527 0.000 0.000 0.328 357 F C 0.417 175.877 175.800 -0.566 0.000 1.148 357 F CA -0.714 56.993 58.000 -0.489 0.000 0.940 357 F CB 1.782 40.622 39.000 -0.267 0.000 1.194 357 F HN 0.404 nan 8.300 nan 0.000 0.438 358 R N 1.253 121.475 120.500 -0.464 0.000 2.740 358 R HA 0.481 4.821 4.340 0.000 0.000 0.223 358 R C -0.708 175.185 176.300 -0.678 0.000 1.362 358 R CA -1.099 54.755 56.100 -0.410 0.000 1.069 358 R CB 0.756 30.971 30.300 -0.141 0.000 1.739 358 R HN 0.742 nan 8.270 nan 0.000 0.533 359 N N 0.642 119.122 118.700 -0.367 0.000 2.655 359 N HA 0.068 4.808 4.740 0.000 0.000 0.277 359 N C -1.658 173.831 175.510 -0.035 0.000 1.177 359 N CA 0.061 52.965 53.050 -0.242 0.000 0.882 359 N CB 0.802 39.145 38.487 -0.240 0.000 1.481 359 N HN 0.571 nan 8.380 nan 0.000 0.547 360 E N 2.195 122.410 120.200 0.025 0.000 2.722 360 E HA 0.060 4.410 4.350 0.000 0.000 0.324 360 E C -0.562 176.058 176.600 0.034 0.000 1.060 360 E CA -0.574 55.832 56.400 0.011 0.000 0.902 360 E CB -0.603 29.090 29.700 -0.012 0.000 1.302 360 E HN 0.505 nan 8.360 nan 0.000 0.401 361 T N 0.691 115.279 114.554 0.056 0.000 0.723 361 T HA -0.258 4.092 4.350 0.000 0.000 0.749 361 T C 0.633 175.372 174.700 0.065 0.000 0.980 361 T CA 1.166 63.301 62.100 0.059 0.000 3.909 361 T CB -0.526 68.359 68.868 0.029 0.000 2.222 361 T HN 0.687 nan 8.240 nan 0.000 0.402 362 L N 0.885 122.141 121.223 0.055 0.000 2.282 362 L HA 0.663 5.003 4.340 0.000 0.000 0.287 362 L C -0.190 176.711 176.870 0.051 0.000 1.075 362 L CA -0.773 54.101 54.840 0.056 0.000 0.839 362 L CB 0.256 42.344 42.059 0.047 0.000 1.219 362 L HN 0.726 nan 8.230 nan 0.000 0.434 363 D N 3.101 123.544 120.400 0.072 0.000 2.857 363 D HA 0.525 5.165 4.640 0.000 0.000 0.227 363 D C -0.486 175.890 176.300 0.127 0.000 1.192 363 D CA -0.570 53.479 54.000 0.082 0.000 0.857 363 D CB 2.253 43.090 40.800 0.060 0.000 1.645 363 D HN 0.614 nan 8.370 nan 0.000 0.482 364 A N 1.334 124.218 122.820 0.107 0.000 2.429 364 A HA 0.411 4.731 4.320 0.000 0.000 0.242 364 A C 1.215 178.878 177.584 0.132 0.000 1.088 364 A CA 1.020 53.110 52.037 0.089 0.000 0.784 364 A CB -0.281 18.753 19.000 0.058 0.000 1.038 364 A HN 0.938 nan 8.150 nan 0.000 0.501 365 T N -0.715 113.834 114.554 -0.010 0.000 10.012 365 T HA -0.225 4.125 4.350 0.000 0.000 0.364 365 T C 0.143 174.533 174.700 -0.516 0.000 1.801 365 T CA 2.466 64.424 62.100 -0.237 0.000 2.812 365 T CB -1.836 66.876 68.868 -0.260 0.000 2.543 365 T HN 1.066 nan 8.240 nan 0.000 1.030 366 H N 0.048 119.129 119.070 0.018 0.000 2.860 366 H HA 0.692 5.248 4.556 0.000 0.000 0.312 366 H C -0.260 175.112 175.328 0.074 0.000 0.995 366 H CA -0.592 55.483 56.048 0.044 0.000 1.311 366 H CB 0.700 30.486 29.762 0.040 0.000 1.478 366 H HN 0.278 nan 8.280 nan 0.000 0.508 367 L N 1.572 122.906 121.223 0.184 0.000 2.343 367 L HA 0.377 4.717 4.340 0.000 0.000 0.275 367 L C 1.423 178.377 176.870 0.140 0.000 1.056 367 L CA -0.635 54.295 54.840 0.150 0.000 0.804 367 L CB 1.426 43.557 42.059 0.119 0.000 1.203 367 L HN 0.797 nan 8.230 nan 0.000 0.440 368 A N 2.838 125.713 122.820 0.092 0.000 1.915 368 A HA -0.170 4.150 4.320 0.000 0.000 0.220 368 A C 0.650 178.211 177.584 -0.039 0.000 1.198 368 A CA 1.662 53.751 52.037 0.086 0.000 0.647 368 A CB -0.417 18.672 19.000 0.149 0.000 0.825 368 A HN 0.807 nan 8.150 nan 0.000 0.456 369 E N -1.963 118.166 120.200 -0.119 0.000 2.367 369 E HA 0.633 4.983 4.350 0.000 0.000 0.273 369 E C -0.956 175.387 176.600 -0.428 0.000 0.903 369 E CA -0.924 55.200 56.400 -0.460 0.000 0.764 369 E CB 1.561 31.028 29.700 -0.388 0.000 1.252 369 E HN 0.500 nan 8.360 nan 0.000 0.446 370 F N -1.864 117.825 119.950 -0.436 0.000 2.745 370 F HA 0.505 5.032 4.527 0.000 0.000 0.316 370 F C -1.205 174.278 175.800 -0.528 0.000 1.155 370 F CA -1.330 56.412 58.000 -0.429 0.000 0.937 370 F CB 0.671 39.538 39.000 -0.223 0.000 1.361 370 F HN 0.396 nan 8.300 nan 0.000 0.472 371 H N 0.639 119.805 119.070 0.160 0.000 2.517 371 H HA 0.456 5.012 4.556 0.000 0.000 0.317 371 H C -0.831 174.549 175.328 0.087 0.000 1.080 371 H CA -0.431 55.641 56.048 0.041 0.000 1.301 371 H CB 1.402 31.143 29.762 -0.035 0.000 1.425 371 H HN 0.625 nan 8.280 nan 0.000 0.471 372 Q N 4.447 124.350 119.800 0.172 0.000 2.330 372 Q HA 0.372 4.712 4.340 0.000 0.000 0.269 372 Q C -1.023 175.008 176.000 0.051 0.000 1.022 372 Q CA -1.006 54.868 55.803 0.118 0.000 0.796 372 Q CB 1.467 30.306 28.738 0.168 0.000 1.271 372 Q HN 0.780 nan 8.270 nan 0.000 0.450 373 I N 0.840 121.421 120.570 0.018 0.000 2.437 373 I HA 0.660 4.830 4.170 0.000 0.000 0.298 373 I C -1.151 174.937 176.117 -0.048 0.000 0.984 373 I CA -0.471 60.845 61.300 0.026 0.000 1.214 373 I CB 1.801 39.877 38.000 0.126 0.000 1.365 373 I HN 0.755 nan 8.210 nan 0.000 0.469 374 E N 4.246 124.351 120.200 -0.159 0.000 2.292 374 E HA 0.695 5.045 4.350 0.000 0.000 0.272 374 E C -1.241 175.021 176.600 -0.564 0.000 0.881 374 E CA -0.895 55.315 56.400 -0.318 0.000 0.754 374 E CB 2.142 31.735 29.700 -0.178 0.000 1.201 374 E HN 0.980 nan 8.360 nan 0.000 0.425 375 G N 1.717 109.951 108.800 -0.943 0.000 2.513 375 G HA2 0.575 4.535 3.960 0.000 0.000 0.317 375 G HA3 0.575 4.535 3.960 0.000 0.000 0.317 375 G C -1.478 173.132 174.900 -0.482 0.000 1.277 375 G CA -0.559 43.907 45.100 -1.057 0.000 0.955 375 G HN 0.431 nan 8.290 nan 0.000 0.484 376 V N 2.194 122.162 119.914 0.089 0.000 2.760 376 V HA 0.767 4.887 4.120 0.000 0.000 0.309 376 V C -1.313 175.004 176.094 0.372 0.000 1.077 376 V CA -0.582 61.876 62.300 0.264 0.000 0.910 376 V CB 2.025 34.013 31.823 0.274 0.000 1.008 376 V HN 0.612 nan 8.190 nan 0.000 0.424 377 V N 5.920 126.010 119.914 0.293 0.000 2.487 377 V HA 0.891 5.011 4.120 0.000 0.000 0.298 377 V C 0.169 176.313 176.094 0.083 0.000 1.028 377 V CA 0.078 62.458 62.300 0.134 0.000 0.860 377 V CB 1.679 33.608 31.823 0.175 0.000 0.991 377 V HN 1.263 nan 8.190 nan 0.000 0.427 378 A N 3.530 126.360 122.820 0.016 0.000 2.340 378 A HA 0.814 5.134 4.320 0.000 0.000 0.297 378 A C -0.845 176.818 177.584 0.132 0.000 1.195 378 A CA -0.291 51.808 52.037 0.103 0.000 0.769 378 A CB 1.091 20.191 19.000 0.168 0.000 1.163 378 A HN 0.751 nan 8.150 nan 0.000 0.472 379 D N 0.017 120.470 120.400 0.088 0.000 2.895 379 D HA 0.351 4.991 4.640 0.000 0.000 0.320 379 D C -0.891 175.420 176.300 0.017 0.000 1.249 379 D CA -0.366 53.654 54.000 0.032 0.000 0.997 379 D CB 0.891 41.664 40.800 -0.045 0.000 1.430 379 D HN 0.644 nan 8.370 nan 0.000 0.558 380 H N -0.781 118.315 119.070 0.043 0.000 2.517 380 H HA 0.482 5.038 4.556 0.000 0.000 0.317 380 H C 0.556 175.894 175.328 0.017 0.000 1.080 380 H CA -0.074 55.971 56.048 -0.005 0.000 1.301 380 H CB 1.390 31.157 29.762 0.009 0.000 1.425 380 H HN 0.577 nan 8.280 nan 0.000 0.471 381 G N 3.813 112.700 108.800 0.144 0.000 2.314 381 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 381 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 381 G C -0.071 174.943 174.900 0.189 0.000 1.059 381 G CA -0.224 44.949 45.100 0.122 0.000 0.982 381 G HN 0.475 nan 8.290 nan 0.000 0.505 382 L N 0.811 122.144 121.223 0.184 0.000 2.380 382 L HA 0.552 4.892 4.340 0.000 0.000 0.273 382 L C 1.351 178.383 176.870 0.270 0.000 1.138 382 L CA 0.185 55.231 54.840 0.343 0.000 0.832 382 L CB 1.043 43.203 42.059 0.168 0.000 1.124 382 L HN 0.486 nan 8.230 nan 0.000 0.454 383 T N -0.687 114.014 114.554 0.246 0.000 2.949 383 T HA 0.276 4.626 4.350 0.000 0.000 0.287 383 T C 0.720 175.378 174.700 -0.070 0.000 1.034 383 T CA -0.884 61.173 62.100 -0.073 0.000 1.018 383 T CB 1.590 70.279 68.868 -0.298 0.000 1.135 383 T HN 0.401 nan 8.240 nan 0.000 0.532 384 L N 1.716 122.885 121.223 -0.089 0.000 2.129 384 L HA 0.134 4.474 4.340 0.000 0.000 0.212 384 L C 2.464 179.237 176.870 -0.162 0.000 1.087 384 L CA 2.535 57.314 54.840 -0.102 0.000 0.757 384 L CB -1.258 40.738 42.059 -0.104 0.000 0.896 384 L HN 0.995 nan 8.230 nan 0.000 0.434 385 G N -1.994 106.686 108.800 -0.200 0.000 2.422 385 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 385 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 385 G C 1.363 176.182 174.900 -0.135 0.000 1.146 385 G CA 1.078 46.050 45.100 -0.213 0.000 0.769 385 G HN 0.610 nan 8.290 nan 0.000 0.547 386 H N -0.701 118.327 119.070 -0.069 0.000 2.321 386 H HA 0.008 4.564 4.556 0.000 0.000 0.300 386 H C 2.509 177.798 175.328 -0.065 0.000 1.087 386 H CA 0.721 56.742 56.048 -0.044 0.000 1.319 386 H CB -0.004 29.750 29.762 -0.014 0.000 1.379 386 H HN 0.134 nan 8.280 nan 0.000 0.501 387 L N 0.781 122.038 121.223 0.058 0.000 2.013 387 L HA -0.250 4.090 4.340 0.000 0.000 0.212 387 L C 2.051 178.840 176.870 -0.135 0.000 1.073 387 L CA 1.836 56.661 54.840 -0.025 0.000 0.753 387 L CB -0.652 41.385 42.059 -0.037 0.000 0.890 387 L HN 0.442 nan 8.230 nan 0.000 0.432 388 M N -0.739 118.717 119.600 -0.240 0.000 2.086 388 M HA -0.148 4.332 4.480 0.000 0.000 0.261 388 M C 2.167 178.417 176.300 -0.083 0.000 1.067 388 M CA 1.893 56.961 55.300 -0.387 0.000 1.116 388 M CB -0.915 31.296 32.600 -0.649 0.000 1.348 388 M HN 0.384 nan 8.290 nan 0.000 0.407 389 G N -0.235 108.542 108.800 -0.038 0.000 2.446 389 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 389 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 389 G C 1.442 176.351 174.900 0.016 0.000 1.168 389 G CA 1.173 46.291 45.100 0.031 0.000 0.771 389 G HN 0.330 nan 8.290 nan 0.000 0.551 390 V N 0.977 120.875 119.914 -0.028 0.000 2.287 390 V HA -0.159 3.961 4.120 0.000 0.000 0.248 390 V C 2.931 178.879 176.094 -0.244 0.000 1.053 390 V CA 1.607 63.851 62.300 -0.093 0.000 1.027 390 V CB -0.559 31.203 31.823 -0.101 0.000 0.646 390 V HN 0.345 nan 8.190 nan 0.000 0.447 391 L N -0.377 120.659 121.223 -0.311 0.000 2.043 391 L HA -0.245 4.095 4.340 0.000 0.000 0.212 391 L C 2.778 179.714 176.870 0.110 0.000 1.075 391 L CA 2.064 56.746 54.840 -0.263 0.000 0.752 391 L CB -0.573 41.498 42.059 0.021 0.000 0.891 391 L HN 0.293 nan 8.230 nan 0.000 0.432 392 R N 0.067 120.667 120.500 0.166 0.000 2.073 392 R HA -0.224 4.116 4.340 0.000 0.000 0.234 392 R C 2.207 178.581 176.300 0.123 0.000 1.134 392 R CA 1.689 57.907 56.100 0.197 0.000 0.952 392 R CB -0.038 30.365 30.300 0.172 0.000 0.850 392 R HN 0.179 nan 8.270 nan 0.000 0.433 393 E N -0.130 120.105 120.200 0.059 0.000 2.077 393 E HA -0.190 4.160 4.350 0.000 0.000 0.193 393 E C 1.513 178.101 176.600 -0.021 0.000 0.989 393 E CA 1.392 57.805 56.400 0.021 0.000 0.800 393 E CB -0.346 29.369 29.700 0.024 0.000 0.746 393 E HN 0.356 nan 8.360 nan 0.000 0.452 394 F N -0.360 119.442 119.950 -0.246 0.000 2.051 394 F HA -0.151 4.376 4.527 0.000 0.000 0.296 394 F C 1.701 177.261 175.800 -0.400 0.000 1.122 394 F CA 1.509 59.261 58.000 -0.412 0.000 1.201 394 F CB -0.481 38.136 39.000 -0.637 0.000 0.978 394 F HN 0.027 nan 8.300 nan 0.000 0.472 395 F N 0.064 120.110 119.950 0.159 0.000 2.641 395 F HA -0.128 4.399 4.527 0.000 0.000 0.298 395 F C 2.214 177.971 175.800 -0.073 0.000 1.146 395 F CA 1.197 59.226 58.000 0.048 0.000 1.464 395 F CB -0.659 38.411 39.000 0.117 0.000 1.101 395 F HN -0.028 nan 8.300 nan 0.000 0.585 396 T N -0.882 113.691 114.554 0.031 0.000 2.976 396 T HA -0.071 4.279 4.350 0.000 0.000 0.257 396 T C 1.690 176.327 174.700 -0.105 0.000 1.051 396 T CA 0.708 62.802 62.100 -0.009 0.000 1.141 396 T CB -0.030 68.836 68.868 -0.003 0.000 0.881 396 T HN 0.169 nan 8.240 nan 0.000 0.461 397 K N 0.710 120.978 120.400 -0.219 0.000 2.555 397 K HA 0.150 4.470 4.320 0.000 0.000 0.193 397 K C 0.735 177.124 176.600 -0.352 0.000 1.032 397 K CA 0.288 56.404 56.287 -0.285 0.000 1.004 397 K CB 0.103 32.379 32.500 -0.373 0.000 0.804 397 K HN 0.127 nan 8.250 nan 0.000 0.496 398 L N -0.448 120.591 121.223 -0.306 0.000 2.766 398 L HA 0.238 4.578 4.340 0.000 0.000 0.242 398 L C 0.450 177.265 176.870 -0.093 0.000 1.136 398 L CA 0.418 55.095 54.840 -0.272 0.000 0.933 398 L CB 0.597 42.499 42.059 -0.262 0.000 1.241 398 L HN 0.286 nan 8.230 nan 0.000 0.522 399 G N 1.247 110.008 108.800 -0.065 0.000 2.368 399 G HA2 -0.229 3.731 3.960 0.000 0.000 0.290 399 G HA3 -0.229 3.731 3.960 0.000 0.000 0.290 399 G C -0.182 174.733 174.900 0.026 0.000 1.098 399 G CA 0.343 45.431 45.100 -0.020 0.000 1.073 399 G HN 0.240 nan 8.290 nan 0.000 0.511 400 I N -0.513 120.091 120.570 0.057 0.000 2.644 400 I HA 0.454 4.624 4.170 0.000 0.000 0.291 400 I C 0.716 176.876 176.117 0.073 0.000 1.180 400 I CA -0.785 60.560 61.300 0.074 0.000 1.040 400 I CB 2.254 40.317 38.000 0.105 0.000 1.255 400 I HN 0.064 nan 8.210 nan 0.000 0.422 401 T N 1.043 115.630 114.554 0.055 0.000 2.964 401 T HA 0.073 4.423 4.350 0.000 0.000 0.250 401 T C 0.616 175.361 174.700 0.076 0.000 0.982 401 T CA -0.041 62.094 62.100 0.058 0.000 0.959 401 T CB 0.235 69.126 68.868 0.039 0.000 1.141 401 T HN 0.424 nan 8.240 nan 0.000 0.494 402 Q N 2.181 122.039 119.800 0.097 0.000 2.613 402 Q HA 0.270 4.610 4.340 0.000 0.000 0.228 402 Q C -0.752 175.404 176.000 0.260 0.000 1.318 402 Q CA 0.337 56.265 55.803 0.207 0.000 0.907 402 Q CB -0.449 28.395 28.738 0.177 0.000 1.593 402 Q HN 0.499 nan 8.270 nan 0.000 0.559 403 L N 2.419 123.703 121.223 0.101 0.000 2.313 403 L HA 0.485 4.825 4.340 0.000 0.000 0.283 403 L C 0.090 176.760 176.870 -0.333 0.000 1.013 403 L CA -0.375 54.379 54.840 -0.144 0.000 0.816 403 L CB 1.382 43.297 42.059 -0.240 0.000 1.236 403 L HN 0.261 nan 8.230 nan 0.000 0.419 404 R N 3.116 123.297 120.500 -0.532 0.000 2.538 404 R HA 0.502 4.842 4.340 0.000 0.000 0.292 404 R C -1.443 174.506 176.300 -0.585 0.000 1.008 404 R CA -0.600 55.134 56.100 -0.609 0.000 0.896 404 R CB 2.175 31.968 30.300 -0.844 0.000 1.187 404 R HN 0.292 nan 8.270 nan 0.000 0.440 405 F N 1.908 121.811 119.950 -0.077 0.000 2.379 405 F HA 0.463 4.990 4.527 0.000 0.000 0.332 405 F C 0.550 176.336 175.800 -0.023 0.000 1.096 405 F CA -0.430 57.571 58.000 0.001 0.000 1.105 405 F CB 1.191 40.192 39.000 0.001 0.000 1.189 405 F HN 0.161 nan 8.300 nan 0.000 0.515 406 K N 3.026 123.575 120.400 0.249 0.000 2.464 406 K HA 0.533 4.853 4.320 0.000 0.000 0.253 406 K C -3.146 173.552 176.600 0.163 0.000 0.933 406 K CA -2.048 54.319 56.287 0.135 0.000 0.801 406 K CB 2.325 34.886 32.500 0.102 0.000 1.271 406 K HN 0.177 nan 8.250 nan 0.000 0.430 407 P HA 0.164 nan 4.420 nan 0.000 0.269 407 P C -1.309 176.066 177.300 0.125 0.000 1.215 407 P CA -0.106 63.053 63.100 0.099 0.000 0.780 407 P CB 1.262 33.000 31.700 0.063 0.000 0.898 408 A N 1.659 124.560 122.820 0.135 0.000 2.524 408 A HA 0.700 5.020 4.320 0.000 0.000 0.303 408 A C -2.082 175.629 177.584 0.211 0.000 1.195 408 A CA -0.277 51.855 52.037 0.159 0.000 0.651 408 A CB 0.849 19.936 19.000 0.146 0.000 1.323 408 A HN 0.417 nan 8.150 nan 0.000 0.479 409 Y N 1.394 121.721 120.300 0.046 0.000 2.421 409 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 409 Y C -1.439 174.454 175.900 -0.012 0.000 0.996 409 Y CA -1.494 56.621 58.100 0.025 0.000 1.046 409 Y CB 1.833 40.313 38.460 0.034 0.000 1.226 409 Y HN 0.630 nan 8.280 nan 0.000 0.445 410 N N 7.421 125.618 118.700 -0.839 0.000 2.336 410 N HA 0.270 5.010 4.740 0.000 0.000 0.290 410 N C -2.579 172.260 175.510 -1.117 0.000 1.058 410 N CA -1.703 50.774 53.050 -0.955 0.000 0.865 410 N CB 2.516 40.642 38.487 -0.601 0.000 1.581 410 N HN 0.317 nan 8.380 nan 0.000 0.480 411 P HA -0.129 nan 4.420 nan 0.000 0.217 411 P C 0.173 177.411 177.300 -0.104 0.000 1.148 411 P CA 1.517 64.346 63.100 -0.452 0.000 0.828 411 P CB -0.039 31.442 31.700 -0.364 0.000 0.783 412 Y N -1.641 118.718 120.300 0.100 0.000 2.811 412 Y HA 0.523 5.074 4.550 0.000 0.000 0.330 412 Y C -0.200 175.875 175.900 0.291 0.000 1.081 412 Y CA -1.316 56.926 58.100 0.237 0.000 1.408 412 Y CB -1.282 37.319 38.460 0.236 0.000 1.235 412 Y HN -0.203 nan 8.280 nan 0.000 0.529 413 T N -3.025 111.665 114.554 0.225 0.000 3.071 413 T HA 0.296 4.646 4.350 0.000 0.000 0.311 413 T C 0.207 174.991 174.700 0.139 0.000 1.042 413 T CA -0.816 61.406 62.100 0.202 0.000 1.028 413 T CB 2.073 71.014 68.868 0.121 0.000 1.068 413 T HN 0.412 nan 8.240 nan 0.000 0.451 414 E N 2.469 122.744 120.200 0.125 0.000 1.992 414 E HA 0.022 4.372 4.350 0.000 0.000 0.202 414 E C -1.713 174.941 176.600 0.090 0.000 1.007 414 E CA 0.384 56.842 56.400 0.098 0.000 0.857 414 E CB -1.591 28.150 29.700 0.068 0.000 0.796 414 E HN 0.447 nan 8.360 nan 0.000 0.486 415 P HA 0.244 nan 4.420 nan 0.000 0.287 415 P C -1.372 175.964 177.300 0.059 0.000 1.270 415 P CA -0.380 62.755 63.100 0.058 0.000 0.844 415 P CB 1.865 33.582 31.700 0.029 0.000 1.068 416 S N 1.259 117.002 115.700 0.072 0.000 2.540 416 S HA 0.852 5.322 4.470 0.000 0.000 0.275 416 S C -0.635 174.018 174.600 0.088 0.000 1.123 416 S CA -0.813 57.430 58.200 0.070 0.000 0.907 416 S CB 1.232 64.468 63.200 0.060 0.000 1.081 416 S HN 0.509 nan 8.310 nan 0.000 0.476 417 M N -0.000 119.661 119.600 0.102 0.000 2.470 417 M HA 0.692 5.172 4.480 0.000 0.000 0.285 417 M C -1.708 174.697 176.300 0.176 0.000 1.213 417 M CA -0.636 54.752 55.300 0.146 0.000 0.901 417 M CB 1.954 34.641 32.600 0.145 0.000 1.718 417 M HN 0.450 nan 8.290 nan 0.000 0.469 418 E N 1.567 121.889 120.200 0.204 0.000 2.191 418 E HA 0.615 4.965 4.350 0.000 0.000 0.274 418 E C -0.928 175.767 176.600 0.158 0.000 0.948 418 E CA -1.228 55.241 56.400 0.114 0.000 0.802 418 E CB 3.035 32.756 29.700 0.035 0.000 1.137 418 E HN 0.630 nan 8.360 nan 0.000 0.397 419 V N 0.504 120.410 119.914 -0.013 0.000 2.483 419 V HA 0.652 4.772 4.120 0.000 0.000 0.295 419 V C -1.046 174.875 176.094 -0.288 0.000 1.035 419 V CA -0.426 61.823 62.300 -0.085 0.000 0.896 419 V CB 0.365 32.124 31.823 -0.107 0.000 0.986 419 V HN 0.542 nan 8.190 nan 0.000 0.447 420 F N 2.824 122.603 119.950 -0.285 0.000 2.577 420 F HA 0.786 5.313 4.527 0.000 0.000 0.318 420 F C 0.388 176.156 175.800 -0.052 0.000 1.065 420 F CA -0.505 57.407 58.000 -0.148 0.000 0.929 420 F CB 2.454 41.385 39.000 -0.116 0.000 1.237 420 F HN 0.736 nan 8.300 nan 0.000 0.468 421 S N 1.045 116.943 115.700 0.330 0.000 2.570 421 S HA 0.491 4.961 4.470 0.000 0.000 0.286 421 S C -1.741 173.102 174.600 0.404 0.000 1.099 421 S CA -0.451 57.973 58.200 0.373 0.000 0.913 421 S CB 0.930 64.171 63.200 0.069 0.000 1.085 421 S HN 0.469 nan 8.310 nan 0.000 0.480 422 Y N 3.083 123.361 120.300 -0.038 0.000 2.319 422 Y HA 0.318 4.868 4.550 0.000 0.000 0.328 422 Y C 0.193 176.016 175.900 -0.130 0.000 1.133 422 Y CA 0.015 57.820 58.100 -0.493 0.000 1.265 422 Y CB 0.502 38.402 38.460 -0.933 0.000 1.218 422 Y HN 0.764 nan 8.280 nan 0.000 0.508 423 H N 6.502 125.629 119.070 0.094 0.000 2.697 423 H HA 0.159 4.715 4.556 0.000 0.000 0.270 423 H C 0.528 175.961 175.328 0.175 0.000 1.188 423 H CA -0.326 55.784 56.048 0.104 0.000 1.322 423 H CB 0.766 30.541 29.762 0.023 0.000 1.405 423 H HN 0.903 nan 8.280 nan 0.000 0.502 424 Q N 2.435 122.322 119.800 0.144 0.000 2.325 424 Q HA -0.098 4.242 4.340 0.000 0.000 0.211 424 Q C 1.394 177.305 176.000 -0.149 0.000 0.988 424 Q CA 1.202 57.002 55.803 -0.006 0.000 0.887 424 Q CB 0.199 28.868 28.738 -0.115 0.000 0.915 424 Q HN 0.636 nan 8.270 nan 0.000 0.440 425 G N 0.086 108.615 108.800 -0.451 0.000 3.741 425 G HA2 0.323 4.283 3.960 0.000 0.000 0.263 425 G HA3 0.323 4.283 3.960 0.000 0.000 0.263 425 G C 0.138 174.762 174.900 -0.460 0.000 1.175 425 G CA -0.142 44.640 45.100 -0.529 0.000 1.642 425 G HN 0.216 nan 8.290 nan 0.000 0.644 426 L N -1.366 119.732 121.223 -0.208 0.000 2.073 426 L HA 0.055 4.395 4.340 0.000 0.000 0.516 426 L C 0.496 177.328 176.870 -0.063 0.000 0.774 426 L CA -0.014 54.771 54.840 -0.092 0.000 1.941 426 L CB -1.176 40.868 42.059 -0.025 0.000 1.388 426 L HN 0.278 nan 8.230 nan 0.000 0.397 427 K N 1.467 121.856 120.400 -0.017 0.000 3.834 427 K HA -0.207 4.113 4.320 0.000 0.000 0.276 427 K C 0.044 176.508 176.600 -0.227 0.000 0.850 427 K CA 1.513 57.848 56.287 0.080 0.000 0.704 427 K CB -0.941 31.611 32.500 0.087 0.000 1.644 427 K HN 0.465 nan 8.250 nan 0.000 0.440 428 K N 0.311 120.377 120.400 -0.557 0.000 2.610 428 K HA 0.265 4.585 4.320 0.000 0.000 0.278 428 K C -1.017 175.190 176.600 -0.655 0.000 0.964 428 K CA -0.924 55.015 56.287 -0.580 0.000 0.859 428 K CB 0.849 33.238 32.500 -0.185 0.000 1.434 428 K HN 0.115 nan 8.250 nan 0.000 0.410 429 W N 1.346 122.398 121.300 -0.413 0.000 1.924 429 W HA 0.496 5.156 4.660 0.000 0.000 0.363 429 W C 0.014 176.541 176.519 0.013 0.000 1.435 429 W CA 0.008 57.231 57.345 -0.203 0.000 1.497 429 W CB 0.587 29.943 29.460 -0.173 0.000 1.263 429 W HN 0.166 nan 8.180 nan 0.000 0.667 430 V N 0.205 120.422 119.914 0.505 0.000 2.971 430 V HA 0.037 4.157 4.120 0.000 0.000 0.281 430 V C -0.855 175.334 176.094 0.159 0.000 1.470 430 V CA -1.181 61.330 62.300 0.351 0.000 0.966 430 V CB 1.597 33.503 31.823 0.138 0.000 1.156 430 V HN 0.544 nan 8.190 nan 0.000 0.441 431 E N 3.825 123.888 120.200 -0.227 0.000 2.493 431 E HA 0.149 4.499 4.350 0.000 0.000 0.255 431 E C 0.085 176.458 176.600 -0.379 0.000 0.999 431 E CA 0.273 56.156 56.400 -0.862 0.000 0.934 431 E CB 1.268 30.548 29.700 -0.700 0.000 0.940 431 E HN 0.580 nan 8.360 nan 0.000 0.473 432 V N 3.544 123.233 119.914 -0.374 0.000 3.621 432 V HA 0.335 4.455 4.120 0.000 0.000 0.263 432 V C 0.720 176.814 176.094 -0.001 0.000 1.272 432 V CA 0.545 62.721 62.300 -0.207 0.000 1.080 432 V CB 0.630 32.177 31.823 -0.461 0.000 0.816 432 V HN 0.748 nan 8.190 nan 0.000 0.451 433 G N 0.020 108.792 108.800 -0.046 0.000 2.442 433 G HA2 0.298 4.258 3.960 0.000 0.000 0.296 433 G HA3 0.298 4.258 3.960 0.000 0.000 0.296 433 G C -2.020 172.929 174.900 0.082 0.000 1.564 433 G CA -0.501 44.695 45.100 0.159 0.000 0.828 433 G HN -0.024 nan 8.290 nan 0.000 0.571 434 N N -0.459 118.321 118.700 0.132 0.000 2.361 434 N HA 0.775 5.515 4.740 0.000 0.000 0.302 434 N C -0.164 175.463 175.510 0.194 0.000 1.074 434 N CA 0.235 53.356 53.050 0.120 0.000 0.850 434 N CB 2.241 40.779 38.487 0.086 0.000 1.228 434 N HN 1.034 nan 8.380 nan 0.000 0.491 435 S N 1.070 116.876 115.700 0.177 0.000 2.656 435 S HA 0.903 5.373 4.470 0.000 0.000 0.273 435 S C -0.297 174.368 174.600 0.109 0.000 1.168 435 S CA -0.337 57.975 58.200 0.186 0.000 0.817 435 S CB 1.607 64.949 63.200 0.237 0.000 1.146 435 S HN 0.766 nan 8.310 nan 0.000 0.475 436 G N -0.742 108.091 108.800 0.055 0.000 2.578 436 G HA2 0.560 4.520 3.960 0.000 0.000 0.302 436 G HA3 0.560 4.520 3.960 0.000 0.000 0.302 436 G C -1.784 173.077 174.900 -0.065 0.000 1.243 436 G CA -0.035 45.073 45.100 0.013 0.000 0.843 436 G HN 1.544 nan 8.290 nan 0.000 0.486 437 V N 1.154 121.039 119.914 -0.050 0.000 2.554 437 V HA 0.307 4.427 4.120 0.000 0.000 0.258 437 V C -0.193 175.928 176.094 0.046 0.000 0.919 437 V CA -0.594 61.670 62.300 -0.061 0.000 0.910 437 V CB -0.231 31.598 31.823 0.010 0.000 1.100 437 V HN 0.650 nan 8.190 nan 0.000 0.491 438 F N 2.022 122.058 119.950 0.143 0.000 2.068 438 F HA -0.233 4.294 4.527 0.000 0.000 0.455 438 F C 1.506 177.361 175.800 0.092 0.000 0.810 438 F CA 0.363 58.448 58.000 0.142 0.000 1.041 438 F CB 0.247 39.317 39.000 0.116 0.000 0.812 438 F HN 0.433 nan 8.300 nan 0.000 0.522 439 R N 6.214 126.898 120.500 0.306 0.000 2.694 439 R HA 0.031 4.371 4.340 0.000 0.000 0.268 439 R C -1.319 175.001 176.300 0.033 0.000 1.061 439 R CA -1.083 55.092 56.100 0.124 0.000 1.133 439 R CB -0.011 30.333 30.300 0.075 0.000 1.020 439 R HN 0.363 nan 8.270 nan 0.000 0.475 440 P HA -0.165 nan 4.420 nan 0.000 0.221 440 P C 0.266 177.458 177.300 -0.179 0.000 1.150 440 P CA 1.228 64.278 63.100 -0.083 0.000 0.800 440 P CB 0.167 31.828 31.700 -0.065 0.000 0.787 441 E N -0.424 119.574 120.200 -0.336 0.000 2.515 441 E HA -0.111 4.239 4.350 0.000 0.000 0.201 441 E C 1.880 178.205 176.600 -0.457 0.000 1.071 441 E CA 0.505 56.553 56.400 -0.588 0.000 0.880 441 E CB -0.616 28.189 29.700 -1.491 0.000 0.828 441 E HN 0.360 nan 8.360 nan 0.000 0.540 442 M N 0.319 119.798 119.600 -0.203 0.000 2.718 442 M HA 0.066 4.546 4.480 0.000 0.000 0.259 442 M C 1.831 178.150 176.300 0.032 0.000 1.240 442 M CA 0.543 55.852 55.300 0.016 0.000 1.210 442 M CB 0.238 32.878 32.600 0.068 0.000 1.281 442 M HN 0.054 nan 8.290 nan 0.000 0.515 443 L N 0.622 121.833 121.223 -0.020 0.000 2.034 443 L HA -0.106 4.234 4.340 0.000 0.000 0.203 443 L C 2.406 179.214 176.870 -0.104 0.000 1.074 443 L CA 0.938 55.762 54.840 -0.026 0.000 0.748 443 L CB -0.943 41.115 42.059 -0.002 0.000 0.905 443 L HN 0.331 nan 8.230 nan 0.000 0.439 444 L N 0.322 121.401 121.223 -0.240 0.000 2.051 444 L HA -0.186 4.154 4.340 0.000 0.000 0.214 444 L C -0.197 176.323 176.870 -0.583 0.000 1.076 444 L CA 1.525 56.064 54.840 -0.503 0.000 0.758 444 L CB -2.000 39.573 42.059 -0.810 0.000 0.890 444 L HN 0.295 nan 8.230 nan 0.000 0.433 445 P HA -0.163 nan 4.420 nan 0.000 0.226 445 P C 1.609 179.094 177.300 0.308 0.000 1.153 445 P CA 1.449 64.588 63.100 0.064 0.000 0.777 445 P CB 0.013 31.911 31.700 0.329 0.000 0.794 446 M N -1.579 118.135 119.600 0.191 0.000 2.394 446 M HA 0.101 4.581 4.480 0.000 0.000 0.264 446 M C 1.452 177.680 176.300 -0.120 0.000 1.073 446 M CA 1.614 56.915 55.300 0.003 0.000 1.111 446 M CB -0.536 32.040 32.600 -0.040 0.000 1.401 446 M HN 0.115 nan 8.290 nan 0.000 0.448 447 G N 0.757 109.503 108.800 -0.089 0.000 2.192 447 G HA2 -0.159 3.802 3.960 0.000 0.000 0.193 447 G HA3 -0.159 3.802 3.960 0.000 0.000 0.193 447 G C 0.020 174.857 174.900 -0.106 0.000 0.999 447 G CA -0.592 44.447 45.100 -0.102 0.000 0.659 447 G HN 0.304 nan 8.290 nan 0.000 0.503 448 L N 2.415 123.572 121.223 -0.110 0.000 2.467 448 L HA 0.351 4.691 4.340 0.000 0.000 0.270 448 L C -0.939 175.849 176.870 -0.136 0.000 1.205 448 L CA -1.547 53.234 54.840 -0.098 0.000 0.828 448 L CB 0.367 42.373 42.059 -0.089 0.000 1.101 448 L HN 0.048 nan 8.230 nan 0.000 0.479 449 P HA 0.060 nan 4.420 nan 0.000 0.274 449 P C -0.315 176.885 177.300 -0.167 0.000 1.231 449 P CA -0.294 62.712 63.100 -0.156 0.000 0.790 449 P CB 0.752 32.350 31.700 -0.169 0.000 0.951 450 E N 0.945 121.068 120.200 -0.128 0.000 2.268 450 E HA -0.137 4.213 4.350 0.000 0.000 0.195 450 E C 1.443 177.975 176.600 -0.114 0.000 0.995 450 E CA 0.762 57.097 56.400 -0.109 0.000 0.836 450 E CB -0.126 29.530 29.700 -0.073 0.000 0.763 450 E HN 0.541 nan 8.360 nan 0.000 0.491 451 N N 0.562 119.170 118.700 -0.154 0.000 2.467 451 N HA -0.043 4.697 4.740 0.000 0.000 0.184 451 N C 0.342 175.773 175.510 -0.132 0.000 1.106 451 N CA 0.227 53.169 53.050 -0.180 0.000 0.892 451 N CB 0.269 38.575 38.487 -0.301 0.000 0.969 451 N HN -0.101 nan 8.380 nan 0.000 0.454 452 V N 1.628 121.450 119.914 -0.153 0.000 2.481 452 V HA 0.387 4.507 4.120 0.000 0.000 0.286 452 V C 0.122 176.163 176.094 -0.089 0.000 1.042 452 V CA -0.639 61.565 62.300 -0.161 0.000 0.928 452 V CB 1.439 32.899 31.823 -0.604 0.000 0.986 452 V HN 0.451 nan 8.190 nan 0.000 0.462 453 S N 3.537 119.228 115.700 -0.015 0.000 2.541 453 S HA 0.804 5.274 4.470 0.000 0.000 0.280 453 S C -0.926 173.719 174.600 0.074 0.000 1.112 453 S CA -0.764 57.456 58.200 0.034 0.000 0.925 453 S CB 1.858 65.086 63.200 0.046 0.000 1.067 453 S HN 1.046 nan 8.310 nan 0.000 0.479 454 V N 3.654 123.642 119.914 0.124 0.000 2.656 454 V HA 0.799 4.919 4.120 0.000 0.000 0.307 454 V C -0.668 175.462 176.094 0.060 0.000 1.051 454 V CA -1.110 61.281 62.300 0.152 0.000 0.893 454 V CB 1.100 33.091 31.823 0.281 0.000 0.999 454 V HN 1.085 nan 8.190 nan 0.000 0.426 455 I N 4.109 124.694 120.570 0.025 0.000 2.750 455 I HA 1.056 5.226 4.170 0.000 0.000 0.308 455 I C -0.175 175.909 176.117 -0.055 0.000 1.016 455 I CA -0.658 60.611 61.300 -0.051 0.000 1.098 455 I CB 1.898 39.935 38.000 0.062 0.000 1.279 455 I HN 0.970 nan 8.210 nan 0.000 0.454 456 A N 3.497 126.244 122.820 -0.122 0.000 2.610 456 A HA 0.839 5.159 4.320 0.000 0.000 0.291 456 A C -1.997 175.709 177.584 0.203 0.000 1.086 456 A CA -0.551 51.489 52.037 0.006 0.000 0.677 456 A CB 1.318 20.144 19.000 -0.290 0.000 1.278 456 A HN 1.138 nan 8.150 nan 0.000 0.414 457 W N -0.113 121.166 121.300 -0.036 0.000 3.074 457 W HA 0.791 5.451 4.660 0.000 0.000 0.332 457 W C -0.308 176.210 176.519 -0.002 0.000 1.253 457 W CA -0.360 56.974 57.345 -0.018 0.000 1.180 457 W CB 0.833 30.268 29.460 -0.042 0.000 1.445 457 W HN 1.592 nan 8.180 nan 0.000 0.573 458 G N 1.113 109.985 108.800 0.119 0.000 2.646 458 G HA2 0.815 4.775 3.960 0.000 0.000 0.291 458 G HA3 0.815 4.775 3.960 0.000 0.000 0.291 458 G C -2.074 172.907 174.900 0.135 0.000 1.445 458 G CA -0.466 44.631 45.100 -0.004 0.000 0.814 458 G HN 1.376 nan 8.290 nan 0.000 0.495 459 L N -1.753 119.529 121.223 0.099 0.000 2.933 459 L HA 0.923 5.263 4.340 0.000 0.000 0.271 459 L C 0.008 176.893 176.870 0.024 0.000 1.071 459 L CA -1.297 53.606 54.840 0.105 0.000 0.938 459 L CB 1.072 43.268 42.059 0.228 0.000 1.534 459 L HN 0.952 nan 8.230 nan 0.000 0.396 460 S N 0.027 115.708 115.700 -0.032 0.000 2.525 460 S HA 0.519 4.989 4.470 0.000 0.000 0.290 460 S C 0.719 175.246 174.600 -0.122 0.000 1.152 460 S CA -0.747 57.398 58.200 -0.091 0.000 1.072 460 S CB 1.301 64.364 63.200 -0.228 0.000 1.027 460 S HN 0.778 nan 8.310 nan 0.000 0.500 461 L N 1.649 122.796 121.223 -0.127 0.000 2.191 461 L HA -0.058 4.282 4.340 0.000 0.000 0.212 461 L C 2.265 179.077 176.870 -0.097 0.000 1.103 461 L CA 1.793 56.507 54.840 -0.210 0.000 0.769 461 L CB -1.175 40.810 42.059 -0.124 0.000 0.908 461 L HN 0.826 nan 8.230 nan 0.000 0.438 462 E N -0.081 120.087 120.200 -0.052 0.000 2.006 462 E HA -0.216 4.134 4.350 0.000 0.000 0.192 462 E C 2.070 178.644 176.600 -0.044 0.000 0.993 462 E CA 0.675 57.050 56.400 -0.041 0.000 0.808 462 E CB -0.483 29.177 29.700 -0.067 0.000 0.764 462 E HN 0.431 nan 8.360 nan 0.000 0.449 463 R N 0.807 121.261 120.500 -0.075 0.000 2.162 463 R HA -0.178 4.162 4.340 0.000 0.000 0.245 463 R C -0.126 176.181 176.300 0.012 0.000 1.129 463 R CA 2.542 58.612 56.100 -0.048 0.000 0.940 463 R CB -1.629 28.636 30.300 -0.058 0.000 0.875 463 R HN 0.263 nan 8.270 nan 0.000 0.437 464 P HA -0.105 nan 4.420 nan 0.000 0.220 464 P C 0.735 178.122 177.300 0.144 0.000 1.148 464 P CA 1.575 64.753 63.100 0.130 0.000 0.803 464 P CB -0.008 31.843 31.700 0.251 0.000 0.782 465 T N -0.537 114.084 114.554 0.111 0.000 3.014 465 T HA 0.093 4.443 4.350 0.000 0.000 0.263 465 T C 1.665 176.437 174.700 0.120 0.000 1.078 465 T CA 0.647 62.827 62.100 0.132 0.000 1.135 465 T CB -0.391 68.492 68.868 0.026 0.000 0.895 465 T HN -0.024 nan 8.240 nan 0.000 0.480 466 M N 0.652 120.290 119.600 0.064 0.000 2.700 466 M HA 0.233 4.713 4.480 0.000 0.000 0.249 466 M C 1.157 177.505 176.300 0.081 0.000 1.082 466 M CA 0.899 56.230 55.300 0.051 0.000 1.077 466 M CB -0.856 31.746 32.600 0.004 0.000 1.477 466 M HN 0.359 nan 8.290 nan 0.000 0.529 467 I N -2.076 118.560 120.570 0.110 0.000 4.866 467 I HA -0.022 4.148 4.170 0.000 0.000 0.325 467 I C 0.896 177.091 176.117 0.129 0.000 1.240 467 I CA 0.038 61.399 61.300 0.102 0.000 1.355 467 I CB 0.268 38.280 38.000 0.020 0.000 1.395 467 I HN -0.001 nan 8.210 nan 0.000 0.479 468 K N 0.767 121.269 120.400 0.170 0.000 2.665 468 K HA 0.138 4.458 4.320 0.000 0.000 0.214 468 K C -0.284 176.374 176.600 0.096 0.000 1.032 468 K CA 0.584 56.950 56.287 0.132 0.000 1.198 468 K CB 0.171 32.766 32.500 0.158 0.000 0.941 468 K HN 0.312 nan 8.250 nan 0.000 0.491 469 Y N -2.292 118.035 120.300 0.045 0.000 2.786 469 Y HA 0.087 4.637 4.550 0.000 0.000 0.307 469 Y C 1.202 177.123 175.900 0.034 0.000 0.927 469 Y CA 0.007 58.129 58.100 0.036 0.000 1.089 469 Y CB 0.735 39.216 38.460 0.036 0.000 1.441 469 Y HN 0.165 nan 8.280 nan 0.000 0.584 470 G N 1.686 110.593 108.800 0.179 0.000 2.269 470 G HA2 -0.326 3.634 3.960 0.000 0.000 0.277 470 G HA3 -0.326 3.634 3.960 0.000 0.000 0.277 470 G C 0.249 175.213 174.900 0.106 0.000 1.008 470 G CA 0.553 45.726 45.100 0.123 0.000 0.774 470 G HN 0.221 nan 8.290 nan 0.000 0.511 471 I N 0.601 121.247 120.570 0.126 0.000 2.845 471 I HA -0.037 4.133 4.170 0.000 0.000 0.296 471 I C 1.419 177.566 176.117 0.050 0.000 1.216 471 I CA 0.439 61.789 61.300 0.084 0.000 1.438 471 I CB 0.355 38.395 38.000 0.067 0.000 1.342 471 I HN 0.139 nan 8.210 nan 0.000 0.577 472 N N 4.569 123.293 118.700 0.039 0.000 2.402 472 N HA 0.006 4.746 4.740 0.000 0.000 0.174 472 N C 0.096 175.617 175.510 0.019 0.000 1.027 472 N CA 0.608 53.674 53.050 0.028 0.000 0.891 472 N CB 0.327 38.830 38.487 0.027 0.000 1.016 472 N HN 0.542 nan 8.380 nan 0.000 0.439 473 N N 1.624 120.334 118.700 0.016 0.000 2.609 473 N HA 0.211 4.951 4.740 0.000 0.000 0.234 473 N C 1.061 176.575 175.510 0.006 0.000 1.001 473 N CA -0.117 52.939 53.050 0.011 0.000 0.926 473 N CB 1.319 39.812 38.487 0.009 0.000 1.130 473 N HN 0.132 nan 8.380 nan 0.000 0.510 474 I N 1.149 121.720 120.570 0.001 0.000 2.399 474 I HA -0.298 3.872 4.170 0.000 0.000 0.254 474 I C 1.877 177.997 176.117 0.005 0.000 1.146 474 I CA 1.312 62.611 61.300 -0.002 0.000 1.412 474 I CB 0.058 38.049 38.000 -0.015 0.000 1.076 474 I HN 0.270 nan 8.210 nan 0.000 0.432 475 R N 0.239 120.739 120.500 -0.001 0.000 2.316 475 R HA -0.089 4.251 4.340 0.000 0.000 0.202 475 R C 1.762 178.053 176.300 -0.014 0.000 1.029 475 R CA 0.438 56.528 56.100 -0.016 0.000 1.018 475 R CB -0.222 30.062 30.300 -0.027 0.000 0.888 475 R HN 0.479 nan 8.270 nan 0.000 0.471 476 E N 0.948 121.147 120.200 -0.001 0.000 2.107 476 E HA -0.121 4.229 4.350 0.000 0.000 0.191 476 E C 1.192 177.798 176.600 0.009 0.000 0.982 476 E CA 0.971 57.371 56.400 -0.000 0.000 0.809 476 E CB 0.268 29.969 29.700 0.001 0.000 0.756 476 E HN 0.250 nan 8.360 nan 0.000 0.459 477 L N -2.930 118.310 121.223 0.028 0.000 2.781 477 L HA 0.307 4.647 4.340 0.000 0.000 0.245 477 L C -0.065 176.925 176.870 0.200 0.000 1.118 477 L CA -0.170 54.718 54.840 0.079 0.000 0.918 477 L CB 0.791 42.861 42.059 0.019 0.000 1.246 477 L HN -0.303 nan 8.230 nan 0.000 0.526 478 V N 1.917 121.891 119.914 0.100 0.000 2.384 478 V HA 0.924 5.044 4.120 0.000 0.000 0.287 478 V C 0.641 176.758 176.094 0.039 0.000 1.020 478 V CA -0.126 62.219 62.300 0.076 0.000 0.850 478 V CB 0.293 32.141 31.823 0.040 0.000 0.987 478 V HN 0.648 nan 8.190 nan 0.000 0.436 479 G N 3.680 112.513 108.800 0.055 0.000 2.603 479 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 479 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 479 G C 0.401 175.322 174.900 0.034 0.000 1.286 479 G CA -0.032 45.080 45.100 0.020 0.000 0.871 479 G HN 1.104 nan 8.290 nan 0.000 0.568 480 H N 0.213 119.322 119.070 0.065 0.000 2.422 480 H HA -0.025 4.531 4.556 0.000 0.000 0.298 480 H C 1.827 177.188 175.328 0.056 0.000 1.098 480 H CA 1.477 57.562 56.048 0.062 0.000 1.315 480 H CB -0.136 29.656 29.762 0.051 0.000 1.382 480 H HN 0.392 nan 8.280 nan 0.000 0.523 481 K N 1.762 122.072 120.400 -0.150 0.000 2.574 481 K HA 0.050 4.370 4.320 0.000 0.000 0.193 481 K C 0.698 177.293 176.600 -0.008 0.000 1.035 481 K CA 0.004 56.255 56.287 -0.059 0.000 0.982 481 K CB -0.582 31.844 32.500 -0.123 0.000 0.795 481 K HN 0.191 nan 8.250 nan 0.000 0.491 482 V N 2.941 122.869 119.914 0.022 0.000 2.720 482 V HA -0.080 4.040 4.120 0.000 0.000 0.307 482 V C 0.415 176.517 176.094 0.014 0.000 1.071 482 V CA -0.124 62.196 62.300 0.034 0.000 1.199 482 V CB 0.302 32.175 31.823 0.085 0.000 0.900 482 V HN 0.277 nan 8.190 nan 0.000 0.494 483 N N 6.552 125.245 118.700 -0.012 0.000 2.605 483 N HA 0.126 4.866 4.740 0.000 0.000 0.258 483 N C 1.040 176.516 175.510 -0.058 0.000 1.156 483 N CA -0.005 53.025 53.050 -0.034 0.000 1.008 483 N CB 0.388 38.852 38.487 -0.037 0.000 1.354 483 N HN 0.819 nan 8.380 nan 0.000 0.509 484 L N 1.277 122.470 121.223 -0.050 0.000 2.103 484 L HA -0.279 4.061 4.340 0.000 0.000 0.215 484 L C 2.167 178.921 176.870 -0.193 0.000 1.080 484 L CA 1.424 56.236 54.840 -0.047 0.000 0.764 484 L CB -0.342 41.716 42.059 -0.003 0.000 0.890 484 L HN 0.506 nan 8.230 nan 0.000 0.435 485 Q N -0.024 119.594 119.800 -0.304 0.000 2.181 485 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 485 Q C 2.124 178.030 176.000 -0.156 0.000 0.980 485 Q CA 1.715 57.302 55.803 -0.361 0.000 0.862 485 Q CB -0.269 28.322 28.738 -0.246 0.000 0.905 485 Q HN 0.417 nan 8.270 nan 0.000 0.429 486 M N -1.021 118.524 119.600 -0.092 0.000 2.229 486 M HA -0.119 4.361 4.480 0.000 0.000 0.264 486 M C 1.525 177.808 176.300 -0.029 0.000 1.063 486 M CA 1.126 56.402 55.300 -0.039 0.000 1.114 486 M CB -0.048 32.533 32.600 -0.032 0.000 1.387 486 M HN 0.180 nan 8.290 nan 0.000 0.420 487 V N 0.396 120.283 119.914 -0.046 0.000 2.307 487 V HA -0.279 3.841 4.120 0.000 0.000 0.245 487 V C 2.135 178.176 176.094 -0.087 0.000 1.045 487 V CA 1.651 63.911 62.300 -0.066 0.000 1.024 487 V CB -1.039 30.752 31.823 -0.053 0.000 0.651 487 V HN 0.386 nan 8.190 nan 0.000 0.449 488 Y N 0.970 121.006 120.300 -0.440 0.000 2.151 488 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 488 Y C 2.435 178.094 175.900 -0.401 0.000 1.166 488 Y CA 1.535 59.140 58.100 -0.825 0.000 1.163 488 Y CB -0.666 37.530 38.460 -0.439 0.000 0.974 488 Y HN 0.397 nan 8.280 nan 0.000 0.511 489 D N -0.644 119.755 120.400 -0.002 0.000 2.333 489 D HA -0.008 4.632 4.640 0.000 0.000 0.208 489 D C 0.664 176.995 176.300 0.053 0.000 0.984 489 D CA 0.685 54.703 54.000 0.031 0.000 0.873 489 D CB -0.372 40.445 40.800 0.028 0.000 0.935 489 D HN 0.258 nan 8.370 nan 0.000 0.521 490 S N 2.725 118.468 115.700 0.072 0.000 2.596 490 S HA 0.119 4.589 4.470 0.000 0.000 0.298 490 S C -1.862 172.816 174.600 0.130 0.000 1.255 490 S CA -0.978 57.324 58.200 0.171 0.000 1.083 490 S CB 0.846 64.168 63.200 0.203 0.000 0.837 490 S HN 0.022 nan 8.310 nan 0.000 0.499 491 P HA 0.286 nan 4.420 nan 0.000 0.279 491 P C -0.143 177.197 177.300 0.066 0.000 1.282 491 P CA -0.985 62.145 63.100 0.049 0.000 0.788 491 P CB 0.581 32.273 31.700 -0.013 0.000 1.139 492 L N 0.213 121.460 121.223 0.040 0.000 2.559 492 L HA -0.015 4.325 4.340 0.000 0.000 0.274 492 L C 1.084 177.977 176.870 0.038 0.000 1.205 492 L CA -0.176 54.689 54.840 0.042 0.000 0.907 492 L CB 0.024 42.096 42.059 0.022 0.000 1.153 492 L HN 0.464 nan 8.230 nan 0.000 0.490 493 C N 5.566 124.906 119.300 0.067 0.000 2.896 493 C HA 0.145 4.605 4.460 0.000 0.000 0.499 493 C C 1.519 176.527 174.990 0.030 0.000 1.022 493 C CA -0.373 58.691 59.018 0.076 0.000 1.127 493 C CB -1.844 25.970 27.740 0.123 0.000 1.452 493 C HN 0.939 nan 8.230 nan 0.000 0.580 494 R N 1.189 121.690 120.500 0.001 0.000 2.555 494 R HA 0.224 4.564 4.340 0.000 0.000 0.312 494 R C 0.816 177.098 176.300 -0.029 0.000 0.938 494 R CA -0.198 55.891 56.100 -0.019 0.000 1.112 494 R CB -0.284 30.004 30.300 -0.020 0.000 1.535 494 R HN 0.460 nan 8.270 nan 0.000 0.525 495 L N 1.402 122.604 121.223 -0.036 0.000 2.783 495 L HA 0.326 4.666 4.340 0.000 0.000 0.236 495 L C -0.332 176.513 176.870 -0.042 0.000 1.225 495 L CA 0.248 55.058 54.840 -0.049 0.000 1.026 495 L CB 0.457 42.470 42.059 -0.077 0.000 1.314 495 L HN 0.201 nan 8.230 nan 0.000 0.489 496 D N -0.232 120.159 120.400 -0.016 0.000 2.520 496 D HA 0.270 4.910 4.640 0.000 0.000 0.223 496 D C 0.802 177.091 176.300 -0.018 0.000 1.186 496 D CA 0.414 54.427 54.000 0.022 0.000 0.821 496 D CB 1.337 42.190 40.800 0.089 0.000 1.072 496 D HN 0.241 nan 8.370 nan 0.000 0.518 497 A N 0.762 123.557 122.820 -0.042 0.000 2.579 497 A HA 0.258 4.578 4.320 0.000 0.000 0.254 497 A C -0.000 177.552 177.584 -0.053 0.000 0.873 497 A CA -0.134 51.858 52.037 -0.075 0.000 1.106 497 A CB 0.731 19.673 19.000 -0.097 0.000 1.222 497 A HN -0.094 nan 8.150 nan 0.000 0.470 498 E N 0.682 120.860 120.200 -0.036 0.000 2.705 498 E HA 0.173 4.523 4.350 0.000 0.000 0.373 498 E C -2.877 173.712 176.600 -0.019 0.000 1.071 498 E CA -0.848 55.535 56.400 -0.029 0.000 0.790 498 E CB 0.533 30.214 29.700 -0.032 0.000 1.478 498 E HN 0.255 nan 8.360 nan 0.000 0.391 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.107 63.100 0.011 0.000 0.800 499 P CB 0.000 31.712 31.700 0.020 0.000 0.726