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 3ads_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKX XXXXXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 208 S N 1.651 117.346 115.700 -0.009 0.000 2.414 208 S HA -0.304 4.166 4.470 0.000 0.000 0.241 208 S C 1.989 176.584 174.600 -0.008 0.000 1.079 208 S CA 1.714 59.907 58.200 -0.011 0.000 1.087 208 S CB -0.382 62.811 63.200 -0.011 0.000 0.927 208 S HN 0.352 nan 8.310 nan 0.000 0.456 209 A N 0.899 123.717 122.820 -0.004 0.000 2.044 209 A HA 0.118 4.438 4.320 0.000 0.000 0.213 209 A C 1.989 179.575 177.584 0.004 0.000 1.169 209 A CA 0.836 52.873 52.037 0.000 0.000 0.724 209 A CB -0.473 18.528 19.000 0.001 0.000 0.840 209 A HN 0.514 nan 8.150 nan 0.000 0.463 210 D N -0.136 120.265 120.400 0.003 0.000 2.219 210 D HA -0.094 4.547 4.640 0.000 0.000 0.205 210 D C 1.496 177.801 176.300 0.008 0.000 0.970 210 D CA 0.942 54.945 54.000 0.004 0.000 0.851 210 D CB 0.140 40.941 40.800 0.001 0.000 0.943 210 D HN 0.264 nan 8.370 nan 0.000 0.488 211 L N 0.502 121.729 121.223 0.007 0.000 2.131 211 L HA 0.062 4.402 4.340 0.000 0.000 0.206 211 L C 2.541 179.424 176.870 0.020 0.000 1.087 211 L CA 0.905 55.751 54.840 0.011 0.000 0.767 211 L CB -0.405 41.652 42.059 -0.003 0.000 0.917 211 L HN -0.109 nan 8.230 nan 0.000 0.441 212 R N -0.630 119.878 120.500 0.014 0.000 2.115 212 R HA -0.003 4.338 4.340 0.000 0.000 0.226 212 R C 2.267 178.592 176.300 0.042 0.000 1.100 212 R CA 1.011 57.122 56.100 0.019 0.000 0.980 212 R CB -0.460 29.843 30.300 0.005 0.000 0.875 212 R HN 0.325 nan 8.270 nan 0.000 0.445 213 A N 1.413 124.258 122.820 0.042 0.000 1.898 213 A HA -0.137 4.183 4.320 0.000 0.000 0.216 213 A C 2.062 179.702 177.584 0.094 0.000 1.181 213 A CA 0.943 53.016 52.037 0.061 0.000 0.620 213 A CB -0.413 18.609 19.000 0.036 0.000 0.819 213 A HN 0.224 nan 8.150 nan 0.000 0.442 214 L N -0.075 121.190 121.223 0.070 0.000 2.046 214 L HA -0.071 4.269 4.340 0.000 0.000 0.208 214 L C 2.611 179.573 176.870 0.153 0.000 1.077 214 L CA 2.233 57.127 54.840 0.090 0.000 0.747 214 L CB -0.934 41.159 42.059 0.056 0.000 0.896 214 L HN 0.345 nan 8.230 nan 0.000 0.432 215 A N -0.384 122.506 122.820 0.118 0.000 1.858 215 A HA -0.258 4.062 4.320 0.000 0.000 0.216 215 A C 2.362 180.044 177.584 0.164 0.000 1.190 215 A CA 2.023 54.134 52.037 0.123 0.000 0.617 215 A CB -0.700 18.338 19.000 0.063 0.000 0.827 215 A HN 0.442 nan 8.150 nan 0.000 0.443 216 K N -0.324 120.164 120.400 0.147 0.000 2.063 216 K HA -0.215 4.105 4.320 0.000 0.000 0.208 216 K C 2.023 178.768 176.600 0.241 0.000 1.048 216 K CA 2.111 58.506 56.287 0.180 0.000 0.928 216 K CB -0.716 31.862 32.500 0.130 0.000 0.713 216 K HN 0.691 nan 8.250 nan 0.000 0.442 217 H N 0.426 119.575 119.070 0.132 0.000 2.319 217 H HA -0.101 4.456 4.556 0.001 0.000 0.299 217 H C 1.890 177.315 175.328 0.162 0.000 1.092 217 H CA 2.160 58.281 56.048 0.120 0.000 1.302 217 H CB -0.059 29.749 29.762 0.078 0.000 1.373 217 H HN 0.204 nan 8.280 nan 0.000 0.497 218 L N -0.285 121.103 121.223 0.274 0.000 2.046 218 L HA -0.215 4.126 4.340 0.000 0.000 0.208 218 L C 2.684 179.760 176.870 0.344 0.000 1.077 218 L CA 1.371 56.396 54.840 0.309 0.000 0.747 218 L CB -0.771 41.492 42.059 0.340 0.000 0.896 218 L HN 0.259 nan 8.230 nan 0.000 0.432 219 Y N 1.436 121.823 120.300 0.145 0.000 2.097 219 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 219 Y C 2.346 178.344 175.900 0.164 0.000 1.152 219 Y CA 1.827 59.990 58.100 0.105 0.000 1.136 219 Y CB -0.405 38.084 38.460 0.049 0.000 0.975 219 Y HN 0.204 nan 8.280 nan 0.000 0.498 220 D N -0.653 119.764 120.400 0.027 0.000 2.106 220 D HA -0.232 4.408 4.640 0.000 0.000 0.191 220 D C 2.485 178.730 176.300 -0.090 0.000 0.997 220 D CA 1.859 55.801 54.000 -0.096 0.000 0.834 220 D CB -0.773 40.012 40.800 -0.024 0.000 0.956 220 D HN 0.392 nan 8.370 nan 0.000 0.448 221 S N -0.813 114.858 115.700 -0.047 0.000 2.368 221 S HA -0.224 4.246 4.470 0.000 0.000 0.225 221 S C 2.078 176.786 174.600 0.181 0.000 1.030 221 S CA 0.941 59.154 58.200 0.021 0.000 0.999 221 S CB -0.473 62.715 63.200 -0.021 0.000 0.844 221 S HN 0.368 nan 8.310 nan 0.000 0.459 222 Y N 1.495 121.873 120.300 0.130 0.000 2.224 222 Y HA -0.020 4.531 4.550 0.000 0.000 0.289 222 Y C 1.942 177.815 175.900 -0.045 0.000 1.146 222 Y CA 1.412 59.499 58.100 -0.022 0.000 1.182 222 Y CB -0.368 38.052 38.460 -0.067 0.000 0.983 222 Y HN 0.241 nan 8.280 nan 0.000 0.524 223 I N 1.039 121.630 120.570 0.035 0.000 2.286 223 I HA -0.264 3.906 4.170 0.000 0.000 0.248 223 I C 2.359 178.396 176.117 -0.134 0.000 1.115 223 I CA 1.627 62.858 61.300 -0.115 0.000 1.392 223 I CB -1.044 36.782 38.000 -0.290 0.000 1.065 223 I HN 0.318 nan 8.210 nan 0.000 0.418 224 K N 0.125 120.449 120.400 -0.128 0.000 2.167 224 K HA -0.038 4.282 4.320 0.000 0.000 0.203 224 K C 2.128 178.608 176.600 -0.199 0.000 1.052 224 K CA 0.967 57.175 56.287 -0.131 0.000 0.956 224 K CB 0.243 32.683 32.500 -0.100 0.000 0.735 224 K HN 0.078 nan 8.250 nan 0.000 0.451 225 S N -0.084 115.427 115.700 -0.316 0.000 2.446 225 S HA 0.098 4.568 4.470 0.000 0.000 0.225 225 S C -0.218 173.905 174.600 -0.795 0.000 1.016 225 S CA 0.354 58.211 58.200 -0.571 0.000 0.943 225 S CB 0.082 62.831 63.200 -0.753 0.000 0.786 225 S HN 0.107 nan 8.310 nan 0.000 0.508 226 F N 1.313 121.067 119.950 -0.327 0.000 2.375 226 F HA 0.415 4.942 4.527 0.000 0.000 0.361 226 F C -1.777 173.874 175.800 -0.249 0.000 1.117 226 F CA -2.581 55.207 58.000 -0.352 0.000 1.037 226 F CB 0.908 39.538 39.000 -0.616 0.000 1.192 226 F HN -0.096 nan 8.300 nan 0.000 0.452 227 P HA -0.200 nan 4.420 nan 0.000 0.210 227 P C 0.110 177.409 177.300 -0.001 0.000 1.185 227 P CA 0.972 64.063 63.100 -0.015 0.000 0.924 227 P CB 0.212 31.908 31.700 -0.006 0.000 0.786 228 L N 0.781 122.009 121.223 0.008 0.000 2.295 228 L HA 0.232 4.573 4.340 0.000 0.000 0.288 228 L C 0.338 177.209 176.870 0.001 0.000 1.079 228 L CA -0.159 54.687 54.840 0.011 0.000 0.830 228 L CB -0.445 41.623 42.059 0.016 0.000 1.200 228 L HN 0.033 nan 8.230 nan 0.000 0.438 229 T N 0.722 115.293 114.554 0.028 0.000 2.816 229 T HA 0.221 4.571 4.350 0.000 0.000 0.282 229 T C 1.047 175.808 174.700 0.101 0.000 0.993 229 T CA -0.372 61.773 62.100 0.075 0.000 0.994 229 T CB 0.968 69.917 68.868 0.135 0.000 1.025 229 T HN 0.659 nan 8.240 nan 0.000 0.529 230 K N 0.237 120.730 120.400 0.154 0.000 2.057 230 K HA -0.038 4.282 4.320 0.000 0.000 0.206 230 K C 2.468 179.132 176.600 0.107 0.000 1.050 230 K CA 1.108 57.472 56.287 0.127 0.000 0.935 230 K CB -0.827 31.759 32.500 0.144 0.000 0.715 230 K HN 0.715 nan 8.250 nan 0.000 0.439 231 A N 1.581 124.474 122.820 0.120 0.000 1.883 231 A HA -0.234 4.087 4.320 0.000 0.000 0.217 231 A C 2.055 179.685 177.584 0.077 0.000 1.186 231 A CA 1.943 54.037 52.037 0.096 0.000 0.624 231 A CB -0.523 18.544 19.000 0.112 0.000 0.822 231 A HN 0.352 nan 8.150 nan 0.000 0.444 232 K N -0.615 119.833 120.400 0.079 0.000 2.009 232 K HA -0.107 4.213 4.320 0.000 0.000 0.210 232 K C 2.214 178.848 176.600 0.057 0.000 1.049 232 K CA 1.310 57.634 56.287 0.061 0.000 0.929 232 K CB -0.333 32.200 32.500 0.056 0.000 0.714 232 K HN 0.405 nan 8.250 nan 0.000 0.440 233 A N 1.189 124.047 122.820 0.065 0.000 1.933 233 A HA -0.145 4.175 4.320 0.000 0.000 0.218 233 A C 2.011 179.634 177.584 0.066 0.000 1.175 233 A CA 1.175 53.254 52.037 0.069 0.000 0.628 233 A CB -0.381 18.666 19.000 0.078 0.000 0.814 233 A HN 0.177 nan 8.150 nan 0.000 0.444 234 R N -0.248 120.289 120.500 0.062 0.000 2.073 234 R HA -0.071 4.269 4.340 0.000 0.000 0.234 234 R C 2.498 178.818 176.300 0.033 0.000 1.134 234 R CA 1.481 57.611 56.100 0.050 0.000 0.952 234 R CB -1.376 28.953 30.300 0.048 0.000 0.850 234 R HN 0.519 nan 8.270 nan 0.000 0.433 235 A N 1.446 124.286 122.820 0.033 0.000 1.873 235 A HA -0.175 4.145 4.320 0.000 0.000 0.218 235 A C 2.364 179.954 177.584 0.011 0.000 1.193 235 A CA 1.710 53.759 52.037 0.021 0.000 0.629 235 A CB -0.720 18.296 19.000 0.026 0.000 0.826 235 A HN 0.252 nan 8.150 nan 0.000 0.447 236 I N -0.574 120.007 120.570 0.019 0.000 2.264 236 I HA -0.264 3.906 4.170 0.000 0.000 0.248 236 I C 2.409 178.514 176.117 -0.020 0.000 1.111 236 I CA 1.107 62.412 61.300 0.009 0.000 1.382 236 I CB -0.352 37.669 38.000 0.034 0.000 1.060 236 I HN 0.304 nan 8.210 nan 0.000 0.418 237 L N 0.182 121.403 121.223 -0.003 0.000 2.072 237 L HA -0.170 4.170 4.340 0.000 0.000 0.205 237 L C 2.823 179.650 176.870 -0.071 0.000 1.079 237 L CA 2.000 56.820 54.840 -0.034 0.000 0.752 237 L CB -0.735 41.350 42.059 0.043 0.000 0.906 237 L HN 0.425 nan 8.230 nan 0.000 0.436 238 T N -3.499 111.034 114.554 -0.036 0.000 2.937 238 T HA 0.213 4.564 4.350 0.000 0.000 0.260 238 T C 1.023 175.693 174.700 -0.050 0.000 1.051 238 T CA 0.537 62.612 62.100 -0.040 0.000 1.141 238 T CB 0.312 69.169 68.868 -0.018 0.000 0.879 238 T HN 0.380 nan 8.240 nan 0.000 0.459 239 G N 1.272 110.047 108.800 -0.041 0.000 2.421 239 G HA2 0.324 4.285 3.960 0.000 0.000 0.360 239 G HA3 0.324 4.285 3.960 0.000 0.000 0.360 239 G C -0.888 173.999 174.900 -0.021 0.000 1.219 239 G CA -0.869 44.207 45.100 -0.040 0.000 1.257 239 G HN 0.412 nan 8.290 nan 0.000 0.609 245 S N 3.541 119.256 115.700 0.026 0.000 2.481 245 S HA 0.216 4.687 4.470 0.000 0.000 0.282 245 S C -1.743 172.887 174.600 0.049 0.000 1.243 245 S CA -0.662 57.547 58.200 0.014 0.000 1.078 245 S CB -0.175 63.022 63.200 -0.004 0.000 0.916 245 S HN 0.428 nan 8.310 nan 0.000 0.495 246 P HA 0.072 nan 4.420 nan 0.000 0.267 246 P C -0.494 176.899 177.300 0.156 0.000 1.200 246 P CA -0.246 62.927 63.100 0.122 0.000 0.772 246 P CB 0.226 31.998 31.700 0.121 0.000 0.855 247 F N 3.552 123.572 119.950 0.117 0.000 2.538 247 F HA 0.156 4.683 4.527 0.000 0.000 0.371 247 F C -0.194 175.718 175.800 0.186 0.000 1.087 247 F CA 0.085 58.167 58.000 0.138 0.000 1.250 247 F CB 0.435 39.527 39.000 0.153 0.000 1.110 247 F HN -0.018 nan 8.300 nan 0.000 0.570 248 V N 7.694 127.278 119.914 -0.550 0.000 2.427 248 V HA 0.286 4.406 4.120 0.000 0.000 0.286 248 V C -0.233 175.725 176.094 -0.226 0.000 1.034 248 V CA -0.655 61.559 62.300 -0.143 0.000 0.893 248 V CB 1.369 33.203 31.823 0.018 0.000 0.982 248 V HN 0.485 nan 8.190 nan 0.000 0.452 249 I N 6.035 126.633 120.570 0.047 0.000 2.371 249 I HA 0.306 4.476 4.170 0.000 0.000 0.282 249 I C 0.206 176.209 176.117 -0.190 0.000 1.031 249 I CA -0.072 61.162 61.300 -0.109 0.000 1.180 249 I CB 0.771 38.796 38.000 0.041 0.000 1.336 249 I HN 0.725 nan 8.210 nan 0.000 0.467 250 Y N 2.531 122.675 120.300 -0.259 0.000 2.426 250 Y HA 0.535 5.086 4.550 0.000 0.000 0.249 250 Y C -0.170 175.559 175.900 -0.286 0.000 1.103 250 Y CA -0.732 57.262 58.100 -0.176 0.000 1.256 250 Y CB 0.148 38.569 38.460 -0.066 0.000 1.208 250 Y HN 0.453 nan 8.280 nan 0.000 0.519 251 D N -1.829 117.990 120.400 -0.969 0.000 2.665 251 D HA 0.134 4.774 4.640 0.000 0.000 0.287 251 D C 0.757 176.640 176.300 -0.696 0.000 1.266 251 D CA -0.678 52.948 54.000 -0.624 0.000 0.830 251 D CB 0.358 41.046 40.800 -0.186 0.000 1.356 251 D HN -0.135 nan 8.370 nan 0.000 0.437 252 M N 0.621 120.116 119.600 -0.176 0.000 2.110 252 M HA -0.165 4.315 4.480 0.000 0.000 0.257 252 M C 1.388 177.609 176.300 -0.132 0.000 1.071 252 M CA 2.098 57.371 55.300 -0.045 0.000 1.096 252 M CB -1.877 30.769 32.600 0.077 0.000 1.300 252 M HN 0.526 nan 8.290 nan 0.000 0.411 253 N N 0.441 119.062 118.700 -0.132 0.000 2.166 253 N HA -0.125 4.615 4.740 0.000 0.000 0.186 253 N C 1.774 177.204 175.510 -0.132 0.000 1.019 253 N CA 1.934 54.922 53.050 -0.103 0.000 0.856 253 N CB -0.287 38.165 38.487 -0.057 0.000 0.993 253 N HN 0.481 nan 8.380 nan 0.000 0.426 254 S N 0.398 115.926 115.700 -0.287 0.000 2.383 254 S HA -0.089 4.381 4.470 0.000 0.000 0.227 254 S C 1.840 176.440 174.600 -0.001 0.000 1.026 254 S CA 0.525 58.607 58.200 -0.197 0.000 0.981 254 S CB -0.570 62.171 63.200 -0.765 0.000 0.818 254 S HN 0.226 nan 8.310 nan 0.000 0.472 255 L N 1.678 122.790 121.223 -0.185 0.000 1.961 255 L HA 0.087 4.427 4.340 0.000 0.000 0.210 255 L C 2.622 179.424 176.870 -0.113 0.000 1.072 255 L CA 2.333 57.124 54.840 -0.082 0.000 0.749 255 L CB -0.952 41.061 42.059 -0.076 0.000 0.889 255 L HN 0.417 nan 8.230 nan 0.000 0.432 256 M N -1.221 118.315 119.600 -0.108 0.000 2.108 256 M HA -0.336 4.145 4.480 0.000 0.000 0.257 256 M C 2.345 178.540 176.300 -0.175 0.000 1.071 256 M CA 2.738 57.963 55.300 -0.125 0.000 1.093 256 M CB -0.203 32.350 32.600 -0.079 0.000 1.345 256 M HN 0.559 nan 8.290 nan 0.000 0.403 257 M N -0.632 118.887 119.600 -0.135 0.000 2.077 257 M HA -0.076 4.404 4.480 0.000 0.000 0.261 257 M C 1.951 177.982 176.300 -0.449 0.000 1.070 257 M CA 2.179 57.374 55.300 -0.175 0.000 1.125 257 M CB -0.653 31.954 32.600 0.012 0.000 1.339 257 M HN 0.381 nan 8.290 nan 0.000 0.409 258 G N -0.211 108.217 108.800 -0.621 0.000 2.479 258 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 258 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 258 G C 1.256 175.583 174.900 -0.954 0.000 1.115 258 G CA 0.945 45.431 45.100 -1.023 0.000 0.757 258 G HN 0.618 nan 8.290 nan 0.000 0.560 259 E N 0.742 120.456 120.200 -0.809 0.000 2.051 259 E HA -0.130 4.221 4.350 0.000 0.000 0.192 259 E C 2.176 178.448 176.600 -0.546 0.000 0.991 259 E CA 1.364 57.265 56.400 -0.832 0.000 0.799 259 E CB -0.005 29.405 29.700 -0.484 0.000 0.748 259 E HN 0.644 nan 8.360 nan 0.000 0.449 260 D N -0.065 120.106 120.400 -0.381 0.000 2.301 260 D HA -0.096 4.544 4.640 0.000 0.000 0.206 260 D C 1.842 177.998 176.300 -0.240 0.000 0.979 260 D CA 0.409 54.256 54.000 -0.255 0.000 0.874 260 D CB -0.043 40.648 40.800 -0.181 0.000 0.968 260 D HN -0.095 nan 8.370 nan 0.000 0.510 261 K N 1.011 121.223 120.400 -0.312 0.000 1.991 261 K HA -0.023 4.297 4.320 0.000 0.000 0.207 261 K C 2.016 178.474 176.600 -0.237 0.000 1.045 261 K CA 0.618 56.741 56.287 -0.274 0.000 0.937 261 K CB -0.147 32.122 32.500 -0.386 0.000 0.720 261 K HN 0.096 nan 8.250 nan 0.000 0.438 262 I N 1.139 121.519 120.570 -0.316 0.000 2.584 262 I HA -0.043 4.127 4.170 0.000 0.000 0.255 262 I C 0.464 176.574 176.117 -0.011 0.000 1.145 262 I CA 0.348 61.595 61.300 -0.088 0.000 1.462 262 I CB -0.916 37.169 38.000 0.142 0.000 1.102 262 I HN 0.349 nan 8.210 nan 0.000 0.433 263 K N 1.531 121.816 120.400 -0.192 0.000 6.536 263 K HA -0.185 4.135 4.320 0.000 0.000 0.703 263 K C -0.459 176.230 176.600 0.147 0.000 1.892 263 K CA 0.091 56.307 56.287 -0.119 0.000 1.651 263 K CB -0.742 31.722 32.500 -0.060 0.000 1.852 263 K HN 0.133 nan 8.250 nan 0.000 0.324 264 F N 2.399 122.282 119.950 -0.111 0.000 2.415 264 F HA 0.511 5.039 4.527 0.001 0.000 0.220 264 F C 1.172 176.864 175.800 -0.180 0.000 0.876 264 F CA -0.938 56.990 58.000 -0.121 0.000 1.067 264 F CB 0.548 39.477 39.000 -0.119 0.000 2.152 264 F HN 0.386 nan 8.300 nan 0.000 0.651 276 E N 0.921 121.121 120.200 0.000 0.000 7.230 276 E HA -0.172 4.178 4.350 0.000 0.000 0.212 276 E C 0.091 176.675 176.600 -0.026 0.000 0.998 276 E CA 0.736 57.130 56.400 -0.011 0.000 1.594 276 E CB -1.254 28.434 29.700 -0.020 0.000 0.917 276 E HN 0.947 nan 8.360 nan 0.000 0.275 277 V N 2.820 122.731 119.914 -0.005 0.000 2.270 277 V HA -0.116 4.005 4.120 0.000 0.000 0.245 277 V C 2.330 178.394 176.094 -0.049 0.000 1.043 277 V CA 2.275 64.584 62.300 0.015 0.000 1.014 277 V CB -1.319 30.558 31.823 0.090 0.000 0.645 277 V HN 0.935 nan 8.190 nan 0.000 0.447 278 A N 0.861 123.613 122.820 -0.114 0.000 1.927 278 A HA -0.188 4.132 4.320 0.000 0.000 0.220 278 A C 2.263 179.528 177.584 -0.533 0.000 1.185 278 A CA 2.615 54.501 52.037 -0.253 0.000 0.639 278 A CB -0.807 18.065 19.000 -0.213 0.000 0.820 278 A HN 0.619 nan 8.150 nan 0.000 0.451 279 I N -1.474 118.797 120.570 -0.498 0.000 2.202 279 I HA -0.226 3.945 4.170 0.000 0.000 0.242 279 I C 2.805 178.838 176.117 -0.141 0.000 1.091 279 I CA 1.330 62.372 61.300 -0.430 0.000 1.368 279 I CB -0.308 37.560 38.000 -0.220 0.000 1.058 279 I HN 0.280 nan 8.210 nan 0.000 0.410 280 R N 0.490 120.943 120.500 -0.078 0.000 2.120 280 R HA -0.099 4.241 4.340 0.000 0.000 0.234 280 R C 2.292 178.594 176.300 0.005 0.000 1.123 280 R CA 1.252 57.338 56.100 -0.023 0.000 0.975 280 R CB -0.210 30.086 30.300 -0.007 0.000 0.866 280 R HN 0.367 nan 8.270 nan 0.000 0.446 281 I N -0.160 120.432 120.570 0.036 0.000 2.202 281 I HA -0.284 3.887 4.170 0.000 0.000 0.242 281 I C 2.146 178.342 176.117 0.132 0.000 1.091 281 I CA 1.118 62.492 61.300 0.124 0.000 1.368 281 I CB -0.264 37.842 38.000 0.176 0.000 1.058 281 I HN 0.103 nan 8.210 nan 0.000 0.410 282 F N 1.893 121.786 119.950 -0.096 0.000 2.126 282 F HA -0.275 4.253 4.527 0.000 0.000 0.299 282 F C 2.528 178.229 175.800 -0.165 0.000 1.096 282 F CA 1.774 59.627 58.000 -0.244 0.000 1.255 282 F CB -0.397 38.364 39.000 -0.398 0.000 0.997 282 F HN 0.070 nan 8.300 nan 0.000 0.479 283 Q N -0.325 119.342 119.800 -0.222 0.000 2.167 283 Q HA -0.053 4.288 4.340 0.000 0.000 0.202 283 Q C 2.496 178.344 176.000 -0.254 0.000 0.970 283 Q CA 1.085 56.716 55.803 -0.287 0.000 0.855 283 Q CB -0.649 28.023 28.738 -0.111 0.000 0.911 283 Q HN 0.583 nan 8.270 nan 0.000 0.438 284 G N 0.207 108.926 108.800 -0.135 0.000 2.422 284 G HA2 -0.267 3.694 3.960 0.000 0.000 0.218 284 G HA3 -0.267 3.694 3.960 0.000 0.000 0.218 284 G C 1.530 176.399 174.900 -0.052 0.000 1.140 284 G CA 0.742 45.800 45.100 -0.069 0.000 0.775 284 G HN 0.458 nan 8.290 nan 0.000 0.545 285 C N -0.236 118.999 119.300 -0.108 0.000 2.440 285 C HA 0.004 4.464 4.460 0.000 0.000 0.278 285 C C 2.813 177.689 174.990 -0.190 0.000 1.295 285 C CA 1.313 60.280 59.018 -0.085 0.000 1.738 285 C CB -0.601 27.127 27.740 -0.021 0.000 1.987 285 C HN 0.404 nan 8.230 nan 0.000 0.492 286 Q N -0.358 119.226 119.800 -0.361 0.000 2.083 286 Q HA -0.099 4.242 4.340 0.000 0.000 0.198 286 Q C 1.951 177.711 176.000 -0.399 0.000 0.969 286 Q CA 1.541 57.108 55.803 -0.393 0.000 0.838 286 Q CB -0.846 27.581 28.738 -0.520 0.000 0.900 286 Q HN 0.847 nan 8.270 nan 0.000 0.436 287 F N 1.827 121.446 119.950 -0.553 0.000 2.095 287 F HA -0.247 4.280 4.527 0.001 0.000 0.298 287 F C 2.392 178.070 175.800 -0.204 0.000 1.104 287 F CA 1.710 59.423 58.000 -0.478 0.000 1.232 287 F CB -0.016 38.793 39.000 -0.319 0.000 0.987 287 F HN -0.017 nan 8.300 nan 0.000 0.475 288 R N 0.596 121.142 120.500 0.077 0.000 2.090 288 R HA -0.056 4.285 4.340 0.000 0.000 0.228 288 R C 2.206 178.436 176.300 -0.117 0.000 1.110 288 R CA 1.835 57.946 56.100 0.019 0.000 0.973 288 R CB -1.127 29.212 30.300 0.065 0.000 0.869 288 R HN 0.287 nan 8.270 nan 0.000 0.440 289 S N -0.429 115.182 115.700 -0.147 0.000 2.359 289 S HA -0.105 4.365 4.470 0.000 0.000 0.224 289 S C 1.882 176.388 174.600 -0.157 0.000 1.035 289 S CA 1.415 59.508 58.200 -0.177 0.000 1.018 289 S CB -0.329 62.750 63.200 -0.202 0.000 0.876 289 S HN 0.159 nan 8.310 nan 0.000 0.448 290 V N 1.485 121.315 119.914 -0.140 0.000 2.407 290 V HA -0.184 3.936 4.120 0.000 0.000 0.248 290 V C 2.428 178.439 176.094 -0.138 0.000 1.055 290 V CA 1.861 64.115 62.300 -0.078 0.000 1.049 290 V CB -0.517 31.366 31.823 0.100 0.000 0.662 290 V HN 0.507 nan 8.190 nan 0.000 0.455 291 E N -0.002 120.065 120.200 -0.223 0.000 2.031 291 E HA -0.214 4.136 4.350 0.000 0.000 0.193 291 E C 2.297 178.831 176.600 -0.110 0.000 0.994 291 E CA 1.314 57.594 56.400 -0.199 0.000 0.800 291 E CB -0.280 29.281 29.700 -0.232 0.000 0.752 291 E HN 0.558 nan 8.360 nan 0.000 0.447 292 A N 0.538 123.303 122.820 -0.092 0.000 1.917 292 A HA -0.201 4.119 4.320 0.000 0.000 0.219 292 A C 2.418 179.985 177.584 -0.029 0.000 1.182 292 A CA 1.709 53.721 52.037 -0.042 0.000 0.633 292 A CB -0.904 18.049 19.000 -0.078 0.000 0.819 292 A HN 0.242 nan 8.150 nan 0.000 0.448 293 V N 0.045 119.918 119.914 -0.067 0.000 2.324 293 V HA -0.323 3.798 4.120 0.000 0.000 0.250 293 V C 2.747 178.817 176.094 -0.039 0.000 1.060 293 V CA 2.225 64.495 62.300 -0.051 0.000 1.042 293 V CB -0.787 31.001 31.823 -0.057 0.000 0.650 293 V HN 0.568 nan 8.190 nan 0.000 0.450 294 Q N -0.181 119.583 119.800 -0.059 0.000 2.119 294 Q HA -0.186 4.155 4.340 0.000 0.000 0.201 294 Q C 2.213 178.160 176.000 -0.088 0.000 0.972 294 Q CA 1.523 57.286 55.803 -0.067 0.000 0.847 294 Q CB -0.349 28.342 28.738 -0.078 0.000 0.903 294 Q HN 0.743 nan 8.270 nan 0.000 0.433 295 E N 0.139 120.280 120.200 -0.099 0.000 2.106 295 E HA -0.099 4.252 4.350 0.000 0.000 0.192 295 E C 2.038 178.494 176.600 -0.241 0.000 0.984 295 E CA 0.657 56.927 56.400 -0.217 0.000 0.806 295 E CB -0.058 29.539 29.700 -0.171 0.000 0.750 295 E HN 0.316 nan 8.360 nan 0.000 0.458 296 I N 0.795 121.369 120.570 0.008 0.000 2.353 296 I HA -0.202 3.969 4.170 0.000 0.000 0.248 296 I C 2.278 178.416 176.117 0.035 0.000 1.119 296 I CA 0.966 62.349 61.300 0.138 0.000 1.417 296 I CB -0.228 37.858 38.000 0.144 0.000 1.078 296 I HN 0.075 nan 8.210 nan 0.000 0.421 297 T N -0.072 114.468 114.554 -0.023 0.000 2.746 297 T HA -0.231 4.119 4.350 0.000 0.000 0.267 297 T C 1.805 176.457 174.700 -0.081 0.000 1.039 297 T CA 1.457 63.529 62.100 -0.046 0.000 1.142 297 T CB -0.211 68.645 68.868 -0.021 0.000 0.866 297 T HN 0.390 nan 8.240 nan 0.000 0.444 298 E N -0.283 119.863 120.200 -0.089 0.000 2.051 298 E HA -0.167 4.183 4.350 0.000 0.000 0.192 298 E C 2.027 178.559 176.600 -0.113 0.000 0.991 298 E CA 0.955 57.293 56.400 -0.102 0.000 0.799 298 E CB -0.198 29.422 29.700 -0.133 0.000 0.748 298 E HN 0.574 nan 8.360 nan 0.000 0.449 299 Y N 0.860 121.008 120.300 -0.253 0.000 2.165 299 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 299 Y C 1.988 177.786 175.900 -0.169 0.000 1.155 299 Y CA 1.643 59.618 58.100 -0.208 0.000 1.164 299 Y CB -0.665 37.680 38.460 -0.192 0.000 0.978 299 Y HN 0.104 nan 8.280 nan 0.000 0.513 300 A N 0.389 122.990 122.820 -0.365 0.000 1.940 300 A HA -0.233 4.087 4.320 0.000 0.000 0.219 300 A C 2.186 179.329 177.584 -0.734 0.000 1.176 300 A CA 2.005 53.600 52.037 -0.737 0.000 0.631 300 A CB -0.611 17.842 19.000 -0.912 0.000 0.814 300 A HN 0.555 nan 8.150 nan 0.000 0.446 301 K N 0.371 120.562 120.400 -0.349 0.000 2.362 301 K HA -0.069 4.251 4.320 0.000 0.000 0.200 301 K C 1.915 178.485 176.600 -0.050 0.000 1.046 301 K CA 1.234 57.482 56.287 -0.066 0.000 0.952 301 K CB -0.096 32.409 32.500 0.008 0.000 0.753 301 K HN 0.675 nan 8.250 nan 0.000 0.466 302 S N 0.344 115.946 115.700 -0.163 0.000 2.558 302 S HA 0.101 4.572 4.470 0.000 0.000 0.217 302 S C 0.744 175.357 174.600 0.021 0.000 0.975 302 S CA -0.317 57.855 58.200 -0.046 0.000 0.912 302 S CB -0.258 62.878 63.200 -0.108 0.000 0.776 302 S HN 0.081 nan 8.310 nan 0.000 0.526 303 I N 3.415 123.903 120.570 -0.136 0.000 2.505 303 I HA 0.231 4.401 4.170 0.000 0.000 0.287 303 I C -2.468 173.677 176.117 0.046 0.000 1.104 303 I CA -2.279 58.986 61.300 -0.058 0.000 1.387 303 I CB 0.299 38.220 38.000 -0.132 0.000 1.404 303 I HN -0.036 nan 8.210 nan 0.000 0.528 304 P HA -0.023 nan 4.420 nan 0.000 0.258 304 P C 0.895 178.221 177.300 0.042 0.000 1.172 304 P CA 0.899 63.993 63.100 -0.009 0.000 0.762 304 P CB 0.509 32.164 31.700 -0.074 0.000 0.764 305 G N 2.892 111.720 108.800 0.048 0.000 2.284 305 G HA2 -0.383 3.577 3.960 0.000 0.000 0.230 305 G HA3 -0.383 3.577 3.960 0.000 0.000 0.230 305 G C 0.917 175.852 174.900 0.058 0.000 1.021 305 G CA 0.177 45.302 45.100 0.042 0.000 0.619 305 G HN 0.479 nan 8.290 nan 0.000 0.510 306 F N 1.842 121.780 119.950 -0.021 0.000 2.065 306 F HA -0.044 4.483 4.527 0.000 0.000 0.298 306 F C 2.681 178.473 175.800 -0.015 0.000 1.112 306 F CA 2.791 60.780 58.000 -0.018 0.000 1.212 306 F CB -0.375 38.607 39.000 -0.030 0.000 0.975 306 F HN 0.115 nan 8.300 nan 0.000 0.476 307 V N 0.450 120.422 119.914 0.097 0.000 2.720 307 V HA -0.304 3.816 4.120 0.000 0.000 0.256 307 V C 1.418 177.472 176.094 -0.066 0.000 1.082 307 V CA 2.224 64.533 62.300 0.016 0.000 1.101 307 V CB -0.974 30.897 31.823 0.081 0.000 0.693 307 V HN 0.419 nan 8.190 nan 0.000 0.479 308 N N -0.579 118.082 118.700 -0.064 0.000 2.398 308 N HA 0.153 4.894 4.740 0.000 0.000 0.188 308 N C 0.317 175.768 175.510 -0.098 0.000 1.122 308 N CA -0.133 52.880 53.050 -0.063 0.000 0.866 308 N CB 0.104 38.570 38.487 -0.036 0.000 0.970 308 N HN 0.384 nan 8.380 nan 0.000 0.462 309 L N 0.663 121.783 121.223 -0.172 0.000 2.453 309 L HA 0.068 4.408 4.340 0.000 0.000 0.261 309 L C 0.884 177.655 176.870 -0.164 0.000 1.179 309 L CA -0.514 54.214 54.840 -0.187 0.000 0.813 309 L CB 0.331 42.209 42.059 -0.301 0.000 1.110 309 L HN 0.214 nan 8.230 nan 0.000 0.466 310 D N 1.066 121.393 120.400 -0.121 0.000 2.571 310 D HA -0.105 4.536 4.640 0.000 0.000 0.231 310 D C 0.961 177.194 176.300 -0.110 0.000 1.133 310 D CA -0.262 53.684 54.000 -0.091 0.000 0.862 310 D CB 0.983 41.743 40.800 -0.067 0.000 1.179 310 D HN 0.312 nan 8.370 nan 0.000 0.474 311 L N 4.405 125.580 121.223 -0.080 0.000 2.046 311 L HA -0.203 4.137 4.340 0.000 0.000 0.208 311 L C 2.019 178.856 176.870 -0.055 0.000 1.077 311 L CA 1.613 56.410 54.840 -0.071 0.000 0.747 311 L CB -1.616 40.419 42.059 -0.042 0.000 0.896 311 L HN 0.527 nan 8.230 nan 0.000 0.432 312 N N -0.044 118.634 118.700 -0.037 0.000 2.166 312 N HA -0.178 4.563 4.740 0.000 0.000 0.186 312 N C 1.411 176.913 175.510 -0.014 0.000 1.019 312 N CA 1.219 54.260 53.050 -0.016 0.000 0.856 312 N CB -0.090 38.392 38.487 -0.008 0.000 0.993 312 N HN 0.302 nan 8.380 nan 0.000 0.426 313 D N 0.622 120.997 120.400 -0.043 0.000 2.117 313 D HA -0.114 4.526 4.640 0.000 0.000 0.198 313 D C 1.881 178.146 176.300 -0.060 0.000 0.982 313 D CA 0.903 54.876 54.000 -0.044 0.000 0.828 313 D CB -0.239 40.516 40.800 -0.075 0.000 0.967 313 D HN 0.336 nan 8.370 nan 0.000 0.464 314 Q N 0.071 119.777 119.800 -0.156 0.000 2.061 314 Q HA -0.125 4.216 4.340 0.000 0.000 0.204 314 Q C 2.318 178.360 176.000 0.070 0.000 0.984 314 Q CA 1.050 56.731 55.803 -0.203 0.000 0.846 314 Q CB -0.065 28.487 28.738 -0.311 0.000 0.902 314 Q HN 0.167 nan 8.270 nan 0.000 0.421 315 V N 0.371 120.312 119.914 0.045 0.000 2.343 315 V HA -0.254 3.866 4.120 0.000 0.000 0.247 315 V C 2.175 178.327 176.094 0.098 0.000 1.051 315 V CA 2.111 64.454 62.300 0.073 0.000 1.036 315 V CB -0.757 31.088 31.823 0.038 0.000 0.654 315 V HN 0.440 nan 8.190 nan 0.000 0.451 316 T N 0.400 115.019 114.554 0.107 0.000 2.746 316 T HA -0.119 4.231 4.350 0.000 0.000 0.267 316 T C 1.878 176.734 174.700 0.259 0.000 1.039 316 T CA 1.497 63.711 62.100 0.190 0.000 1.142 316 T CB -0.277 68.682 68.868 0.151 0.000 0.866 316 T HN 0.300 nan 8.240 nan 0.000 0.444 317 L N 0.172 121.513 121.223 0.198 0.000 2.083 317 L HA -0.068 4.272 4.340 0.000 0.000 0.209 317 L C 2.352 179.359 176.870 0.229 0.000 1.083 317 L CA 0.667 55.644 54.840 0.228 0.000 0.752 317 L CB -0.455 41.765 42.059 0.268 0.000 0.899 317 L HN 0.221 nan 8.230 nan 0.000 0.433 318 L N 0.039 121.392 121.223 0.217 0.000 2.044 318 L HA -0.163 4.178 4.340 0.000 0.000 0.205 318 L C 2.530 179.450 176.870 0.083 0.000 1.075 318 L CA 1.618 56.545 54.840 0.145 0.000 0.747 318 L CB -0.914 41.230 42.059 0.141 0.000 0.903 318 L HN 0.181 nan 8.230 nan 0.000 0.435 319 K N -1.322 119.108 120.400 0.051 0.000 2.074 319 K HA -0.240 4.080 4.320 0.000 0.000 0.209 319 K C 2.017 178.510 176.600 -0.178 0.000 1.048 319 K CA 1.920 58.155 56.287 -0.088 0.000 0.926 319 K CB -0.232 32.164 32.500 -0.173 0.000 0.713 319 K HN 0.268 nan 8.250 nan 0.000 0.444 320 Y N -1.188 119.138 120.300 0.043 0.000 2.510 320 Y HA 0.156 4.706 4.550 0.000 0.000 0.273 320 Y C 2.184 178.104 175.900 0.033 0.000 1.119 320 Y CA 0.644 58.761 58.100 0.028 0.000 1.286 320 Y CB 0.455 38.926 38.460 0.019 0.000 1.061 320 Y HN 0.204 nan 8.280 nan 0.000 0.542 321 G N -0.454 108.441 108.800 0.158 0.000 2.545 321 G HA2 -0.106 3.854 3.960 0.000 0.000 0.212 321 G HA3 -0.106 3.854 3.960 0.000 0.000 0.212 321 G C 1.690 176.609 174.900 0.033 0.000 1.144 321 G CA 0.814 45.967 45.100 0.089 0.000 0.813 321 G HN 0.284 nan 8.290 nan 0.000 0.531 322 V N -0.761 119.171 119.914 0.029 0.000 2.324 322 V HA -0.293 3.827 4.120 0.000 0.000 0.250 322 V C 2.308 178.321 176.094 -0.136 0.000 1.060 322 V CA 2.517 64.793 62.300 -0.039 0.000 1.042 322 V CB -1.245 30.557 31.823 -0.036 0.000 0.650 322 V HN 0.338 nan 8.190 nan 0.000 0.450 323 H N 0.763 119.728 119.070 -0.175 0.000 2.321 323 H HA -0.063 4.493 4.556 0.000 0.000 0.300 323 H C 2.437 177.543 175.328 -0.369 0.000 1.087 323 H CA 2.309 58.177 56.048 -0.301 0.000 1.319 323 H CB -0.186 29.510 29.762 -0.109 0.000 1.379 323 H HN 0.578 nan 8.280 nan 0.000 0.501 324 E N -0.132 120.039 120.200 -0.048 0.000 2.077 324 E HA -0.150 4.200 4.350 0.000 0.000 0.193 324 E C 2.115 178.611 176.600 -0.173 0.000 0.989 324 E CA 1.258 57.610 56.400 -0.080 0.000 0.800 324 E CB -0.055 29.619 29.700 -0.044 0.000 0.746 324 E HN 0.451 nan 8.360 nan 0.000 0.452 325 I N 0.746 121.210 120.570 -0.176 0.000 2.315 325 I HA -0.241 3.929 4.170 0.000 0.000 0.248 325 I C 2.259 178.229 176.117 -0.246 0.000 1.117 325 I CA 0.772 61.964 61.300 -0.179 0.000 1.404 325 I CB -0.120 37.810 38.000 -0.116 0.000 1.071 325 I HN 0.129 nan 8.210 nan 0.000 0.419 326 I N -0.132 120.213 120.570 -0.375 0.000 2.163 326 I HA -0.329 3.841 4.170 0.000 0.000 0.243 326 I C 2.402 178.263 176.117 -0.427 0.000 1.085 326 I CA 1.707 62.723 61.300 -0.474 0.000 1.347 326 I CB -0.355 37.211 38.000 -0.723 0.000 1.044 326 I HN 0.185 nan 8.210 nan 0.000 0.408 327 Y N 0.614 120.785 120.300 -0.216 0.000 2.314 327 Y HA -0.151 4.399 4.550 0.000 0.000 0.293 327 Y C 2.832 178.654 175.900 -0.131 0.000 1.129 327 Y CA 0.947 58.914 58.100 -0.222 0.000 1.201 327 Y CB -1.504 36.733 38.460 -0.371 0.000 0.999 327 Y HN 0.111 nan 8.280 nan 0.000 0.541 328 T N 0.211 114.734 114.554 -0.052 0.000 2.652 328 T HA -0.225 4.125 4.350 0.000 0.000 0.267 328 T C 2.030 176.732 174.700 0.004 0.000 1.039 328 T CA 1.860 63.911 62.100 -0.081 0.000 1.153 328 T CB -0.370 68.473 68.868 -0.042 0.000 0.863 328 T HN 0.265 nan 8.240 nan 0.000 0.428 329 M N 0.266 119.836 119.600 -0.050 0.000 2.229 329 M HA 0.021 4.501 4.480 0.000 0.000 0.264 329 M C 2.246 178.531 176.300 -0.025 0.000 1.063 329 M CA 0.909 56.168 55.300 -0.069 0.000 1.114 329 M CB -0.441 32.007 32.600 -0.254 0.000 1.387 329 M HN 0.152 nan 8.290 nan 0.000 0.420 330 L N 0.934 122.145 121.223 -0.020 0.000 2.191 330 L HA -0.068 4.272 4.340 0.000 0.000 0.212 330 L C 2.502 179.401 176.870 0.047 0.000 1.103 330 L CA 1.800 56.640 54.840 0.000 0.000 0.769 330 L CB -0.828 41.242 42.059 0.018 0.000 0.908 330 L HN 0.195 nan 8.230 nan 0.000 0.438 331 A N -1.657 121.232 122.820 0.115 0.000 1.933 331 A HA -0.166 4.154 4.320 0.000 0.000 0.218 331 A C 2.354 180.035 177.584 0.161 0.000 1.175 331 A CA 1.734 53.871 52.037 0.166 0.000 0.628 331 A CB -0.806 18.355 19.000 0.268 0.000 0.814 331 A HN 0.500 nan 8.150 nan 0.000 0.444 332 S N -0.578 115.215 115.700 0.155 0.000 2.440 332 S HA -0.075 4.395 4.470 0.000 0.000 0.238 332 S C 1.089 175.751 174.600 0.105 0.000 1.010 332 S CA 1.178 59.458 58.200 0.133 0.000 0.972 332 S CB -0.183 63.088 63.200 0.118 0.000 0.774 332 S HN 0.363 nan 8.310 nan 0.000 0.501 333 L N 0.076 121.351 121.223 0.088 0.000 2.700 333 L HA 0.424 4.764 4.340 0.000 0.000 0.234 333 L C 0.212 177.161 176.870 0.132 0.000 1.156 333 L CA 0.546 55.443 54.840 0.095 0.000 0.946 333 L CB -0.462 41.631 42.059 0.056 0.000 1.216 333 L HN 0.232 nan 8.230 nan 0.000 0.493 334 M N -0.421 119.263 119.600 0.140 0.000 2.724 334 M HA 0.463 4.943 4.480 0.000 0.000 0.310 334 M C -0.613 175.822 176.300 0.225 0.000 1.217 334 M CA -0.644 54.777 55.300 0.202 0.000 0.894 334 M CB 2.216 34.906 32.600 0.149 0.000 1.719 334 M HN 0.123 nan 8.290 nan 0.000 0.479 335 N N -0.752 118.120 118.700 0.286 0.000 2.853 335 N HA 0.289 5.029 4.740 0.000 0.000 0.258 335 N C -0.570 175.074 175.510 0.223 0.000 1.444 335 N CA -1.090 52.088 53.050 0.214 0.000 0.837 335 N CB 0.541 39.142 38.487 0.189 0.000 1.489 335 N HN 0.615 nan 8.380 nan 0.000 0.529 336 K N -1.473 119.006 120.400 0.131 0.000 2.442 336 K HA -0.068 4.253 4.320 0.000 0.000 0.199 336 K C -0.495 176.092 176.600 -0.023 0.000 1.044 336 K CA 1.463 57.787 56.287 0.061 0.000 0.941 336 K CB -0.218 32.300 32.500 0.031 0.000 0.759 336 K HN 0.470 nan 8.250 nan 0.000 0.472 337 D N 0.241 120.678 120.400 0.061 0.000 2.441 337 D HA 0.163 4.803 4.640 0.000 0.000 0.210 337 D C 0.711 177.034 176.300 0.038 0.000 1.102 337 D CA 0.613 54.641 54.000 0.047 0.000 0.840 337 D CB 1.276 42.169 40.800 0.154 0.000 0.990 337 D HN 0.420 nan 8.370 nan 0.000 0.505 338 G N -0.057 108.792 108.800 0.082 0.000 2.320 338 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 338 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 338 G C -2.144 172.752 174.900 -0.007 0.000 1.306 338 G CA -0.383 44.570 45.100 -0.245 0.000 0.836 338 G HN 0.033 nan 8.290 nan 0.000 0.517 339 V N -0.001 119.719 119.914 -0.325 0.000 2.876 339 V HA 0.747 4.868 4.120 0.000 0.000 0.312 339 V C -0.514 175.526 176.094 -0.090 0.000 1.085 339 V CA -0.992 61.272 62.300 -0.060 0.000 0.945 339 V CB 1.707 33.509 31.823 -0.035 0.000 1.017 339 V HN 0.780 nan 8.190 nan 0.000 0.428 340 L N 6.885 128.180 121.223 0.121 0.000 2.319 340 L HA 0.488 4.828 4.340 0.000 0.000 0.280 340 L C 0.182 177.075 176.870 0.038 0.000 1.099 340 L CA -0.057 54.879 54.840 0.159 0.000 0.828 340 L CB 0.981 43.143 42.059 0.172 0.000 1.150 340 L HN 0.670 nan 8.230 nan 0.000 0.442 341 I N 0.406 120.974 120.570 -0.004 0.000 2.982 341 I HA 0.487 4.657 4.170 0.000 0.000 0.312 341 I C 0.562 176.592 176.117 -0.145 0.000 1.041 341 I CA -0.795 60.444 61.300 -0.102 0.000 1.053 341 I CB 1.973 39.857 38.000 -0.193 0.000 1.248 341 I HN 0.744 nan 8.210 nan 0.000 0.471 342 S N 1.191 116.779 115.700 -0.187 0.000 3.336 342 S HA -0.235 4.236 4.470 0.000 0.000 0.362 342 S C 0.258 174.823 174.600 -0.058 0.000 0.941 342 S CA 1.188 59.295 58.200 -0.155 0.000 1.297 342 S CB -2.028 60.986 63.200 -0.311 0.000 0.915 342 S HN 1.027 nan 8.310 nan 0.000 0.527 343 E N -0.538 119.650 120.200 -0.020 0.000 2.297 343 E HA -0.276 4.075 4.350 0.000 0.000 0.228 343 E C 1.262 177.875 176.600 0.022 0.000 1.213 343 E CA 0.994 57.398 56.400 0.007 0.000 0.712 343 E CB -2.055 27.654 29.700 0.014 0.000 1.202 343 E HN 2.130 nan 8.360 nan 0.000 0.376 344 G N -0.043 108.775 108.800 0.031 0.000 2.212 344 G HA2 -0.448 3.512 3.960 0.000 0.000 0.266 344 G HA3 -0.448 3.512 3.960 0.000 0.000 0.266 344 G C 0.814 175.759 174.900 0.074 0.000 0.978 344 G CA 0.770 45.907 45.100 0.062 0.000 0.632 344 G HN 0.453 nan 8.290 nan 0.000 0.537 345 Q N 0.036 119.869 119.800 0.055 0.000 2.170 345 Q HA 0.205 4.545 4.340 0.000 0.000 0.203 345 Q C 1.680 177.770 176.000 0.150 0.000 0.976 345 Q CA 1.195 57.052 55.803 0.089 0.000 0.858 345 Q CB 0.004 28.785 28.738 0.073 0.000 0.907 345 Q HN 0.713 nan 8.270 nan 0.000 0.433 346 G N -0.905 107.961 108.800 0.110 0.000 2.816 346 G HA2 0.517 4.478 3.960 0.000 0.000 0.288 346 G HA3 0.517 4.478 3.960 0.000 0.000 0.288 346 G C -1.879 173.169 174.900 0.246 0.000 1.334 346 G CA -0.569 44.653 45.100 0.203 0.000 0.978 346 G HN 0.116 nan 8.290 nan 0.000 0.493 347 F N 0.716 120.724 119.950 0.096 0.000 2.941 347 F HA 0.560 5.087 4.527 0.000 0.000 0.359 347 F C -0.374 175.493 175.800 0.112 0.000 1.231 347 F CA -0.934 57.116 58.000 0.084 0.000 1.089 347 F CB 1.763 40.801 39.000 0.063 0.000 1.407 347 F HN 0.424 nan 8.300 nan 0.000 0.538 348 M N 5.313 124.771 119.600 -0.237 0.000 2.146 348 M HA 0.265 4.745 4.480 0.000 0.000 0.357 348 M C 0.154 176.253 176.300 -0.334 0.000 1.261 348 M CA 0.017 55.254 55.300 -0.105 0.000 1.106 348 M CB 1.167 33.804 32.600 0.061 0.000 1.612 348 M HN 0.708 nan 8.290 nan 0.000 0.470 349 T N 2.893 117.393 114.554 -0.090 0.000 2.918 349 T HA 0.123 4.473 4.350 0.000 0.000 0.302 349 T C 1.135 175.801 174.700 -0.058 0.000 1.045 349 T CA -0.003 62.057 62.100 -0.067 0.000 1.114 349 T CB 0.678 69.639 68.868 0.155 0.000 0.965 349 T HN 0.885 nan 8.240 nan 0.000 0.540 350 R N 2.047 122.410 120.500 -0.229 0.000 2.115 350 R HA -0.070 4.270 4.340 0.000 0.000 0.230 350 R C 1.792 177.960 176.300 -0.220 0.000 1.111 350 R CA 1.346 57.157 56.100 -0.482 0.000 0.976 350 R CB 0.033 29.799 30.300 -0.890 0.000 0.870 350 R HN 0.633 nan 8.270 nan 0.000 0.445 351 E N 0.173 120.328 120.200 -0.075 0.000 2.047 351 E HA -0.193 4.157 4.350 0.000 0.000 0.191 351 E C 1.659 178.309 176.600 0.083 0.000 0.987 351 E CA 0.908 57.310 56.400 0.003 0.000 0.799 351 E CB -0.474 29.255 29.700 0.048 0.000 0.752 351 E HN 0.302 nan 8.360 nan 0.000 0.449 352 F N 1.731 121.681 119.950 0.000 0.000 2.161 352 F HA -0.174 4.353 4.527 0.000 0.000 0.300 352 F C 2.092 177.907 175.800 0.024 0.000 1.089 352 F CA 1.127 59.142 58.000 0.026 0.000 1.282 352 F CB -0.344 38.678 39.000 0.036 0.000 1.010 352 F HN -0.079 nan 8.300 nan 0.000 0.485 353 L N -0.007 121.159 121.223 -0.095 0.000 2.056 353 L HA -0.202 4.138 4.340 0.000 0.000 0.207 353 L C 2.529 179.312 176.870 -0.146 0.000 1.078 353 L CA 1.666 56.399 54.840 -0.179 0.000 0.749 353 L CB -0.669 41.367 42.059 -0.038 0.000 0.901 353 L HN 0.042 nan 8.230 nan 0.000 0.433 354 K N -0.096 120.250 120.400 -0.089 0.000 2.365 354 K HA -0.102 4.218 4.320 0.000 0.000 0.199 354 K C 1.964 178.538 176.600 -0.043 0.000 1.045 354 K CA 1.116 57.369 56.287 -0.056 0.000 0.962 354 K CB 0.113 32.581 32.500 -0.054 0.000 0.759 354 K HN 0.298 nan 8.250 nan 0.000 0.469 355 S N -0.005 115.657 115.700 -0.063 0.000 2.593 355 S HA 0.121 4.591 4.470 0.000 0.000 0.217 355 S C 0.559 175.121 174.600 -0.064 0.000 0.966 355 S CA -0.465 57.714 58.200 -0.036 0.000 0.914 355 S CB -0.231 62.980 63.200 0.018 0.000 0.776 355 S HN 0.107 nan 8.310 nan 0.000 0.523 356 L N 2.725 123.889 121.223 -0.098 0.000 2.439 356 L HA 0.370 4.711 4.340 0.000 0.000 0.269 356 L C 1.109 178.012 176.870 0.055 0.000 1.179 356 L CA -0.911 53.902 54.840 -0.045 0.000 0.828 356 L CB 0.562 42.620 42.059 -0.001 0.000 1.106 356 L HN 0.358 nan 8.230 nan 0.000 0.467 357 R N 2.855 123.408 120.500 0.088 0.000 2.983 357 R HA 0.261 4.601 4.340 0.000 0.000 0.241 357 R C 0.621 177.001 176.300 0.134 0.000 1.202 357 R CA -0.375 55.784 56.100 0.098 0.000 1.080 357 R CB -0.039 30.314 30.300 0.089 0.000 1.019 357 R HN 0.471 nan 8.270 nan 0.000 0.527 358 K N -1.174 119.275 120.400 0.082 0.000 2.247 358 K HA -0.244 4.076 4.320 0.000 0.000 0.110 358 K C -1.396 175.145 176.600 -0.099 0.000 1.338 358 K CA 1.723 58.006 56.287 -0.007 0.000 0.620 358 K CB -1.189 31.316 32.500 0.009 0.000 0.492 358 K HN 0.782 nan 8.250 nan 0.000 1.013 359 P HA 0.061 nan 4.420 nan 0.000 0.267 359 P C 0.806 177.979 177.300 -0.213 0.000 1.289 359 P CA 0.715 63.649 63.100 -0.277 0.000 0.866 359 P CB 0.136 31.620 31.700 -0.360 0.000 1.309 360 F N 1.285 121.270 119.950 0.058 0.000 2.293 360 F HA 0.078 4.605 4.527 0.000 0.000 0.300 360 F C 2.453 178.413 175.800 0.266 0.000 1.086 360 F CA 1.519 59.660 58.000 0.235 0.000 1.375 360 F CB -1.521 37.572 39.000 0.155 0.000 1.045 360 F HN 0.002 nan 8.300 nan 0.000 0.516 361 G N -0.857 108.085 108.800 0.236 0.000 3.061 361 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 361 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 361 G C 0.506 175.436 174.900 0.051 0.000 1.175 361 G CA 0.400 45.555 45.100 0.092 0.000 0.812 361 G HN 0.315 nan 8.290 nan 0.000 0.523 362 D N -0.431 120.028 120.400 0.097 0.000 2.562 362 D HA 0.034 4.674 4.640 0.000 0.000 0.246 362 D C 1.226 177.603 176.300 0.127 0.000 1.347 362 D CA -0.403 53.638 54.000 0.068 0.000 0.800 362 D CB -0.024 40.803 40.800 0.044 0.000 1.111 362 D HN 0.464 nan 8.370 nan 0.000 0.508 363 F N -0.341 119.673 119.950 0.107 0.000 2.619 363 F HA 0.248 4.775 4.527 0.000 0.000 0.293 363 F C 1.655 177.537 175.800 0.137 0.000 1.119 363 F CA 0.346 58.436 58.000 0.151 0.000 1.445 363 F CB 0.044 39.195 39.000 0.252 0.000 1.119 363 F HN -0.241 nan 8.300 nan 0.000 0.573 364 M N 0.340 119.624 119.600 -0.528 0.000 2.534 364 M HA 0.101 4.581 4.480 0.000 0.000 0.263 364 M C 1.901 178.165 176.300 -0.060 0.000 1.152 364 M CA 0.619 55.668 55.300 -0.419 0.000 1.145 364 M CB -0.580 31.703 32.600 -0.529 0.000 1.333 364 M HN 0.204 nan 8.290 nan 0.000 0.477 365 E N 1.275 121.521 120.200 0.078 0.000 2.070 365 E HA -0.152 4.199 4.350 0.000 0.000 0.197 365 E C -0.986 175.701 176.600 0.145 0.000 1.004 365 E CA 1.957 58.477 56.400 0.201 0.000 0.805 365 E CB -1.250 28.504 29.700 0.090 0.000 0.744 365 E HN 0.213 nan 8.360 nan 0.000 0.451 366 P HA -0.109 nan 4.420 nan 0.000 0.218 366 P C 0.724 178.020 177.300 -0.007 0.000 1.149 366 P CA 1.568 64.681 63.100 0.023 0.000 0.817 366 P CB 0.108 31.799 31.700 -0.014 0.000 0.785 367 K N -1.406 118.922 120.400 -0.119 0.000 2.057 367 K HA -0.041 4.280 4.320 0.000 0.000 0.206 367 K C 1.711 178.281 176.600 -0.050 0.000 1.050 367 K CA 1.336 57.513 56.287 -0.183 0.000 0.935 367 K CB -1.261 31.021 32.500 -0.363 0.000 0.715 367 K HN 0.095 nan 8.250 nan 0.000 0.439 368 F N 1.725 121.687 119.950 0.019 0.000 2.102 368 F HA -0.144 4.383 4.527 0.000 0.000 0.298 368 F C 1.973 177.799 175.800 0.043 0.000 1.105 368 F CA 1.414 59.430 58.000 0.027 0.000 1.239 368 F CB -0.414 38.581 39.000 -0.008 0.000 0.991 368 F HN 0.136 nan 8.300 nan 0.000 0.474 369 E N -0.767 119.574 120.200 0.235 0.000 2.110 369 E HA -0.244 4.106 4.350 0.000 0.000 0.193 369 E C 2.078 178.761 176.600 0.139 0.000 0.988 369 E CA 1.420 57.912 56.400 0.153 0.000 0.804 369 E CB -0.525 29.248 29.700 0.123 0.000 0.745 369 E HN 0.429 nan 8.360 nan 0.000 0.458 370 F N 1.812 121.783 119.950 0.036 0.000 2.113 370 F HA -0.105 4.422 4.527 0.000 0.000 0.297 370 F C 2.263 178.119 175.800 0.093 0.000 1.103 370 F CA 1.326 59.346 58.000 0.034 0.000 1.248 370 F CB -0.407 38.570 39.000 -0.038 0.000 0.999 370 F HN -0.064 nan 8.300 nan 0.000 0.475 371 A N 0.238 123.058 122.820 -0.000 0.000 1.883 371 A HA -0.164 4.157 4.320 0.000 0.000 0.217 371 A C 2.356 179.926 177.584 -0.024 0.000 1.186 371 A CA 2.180 54.209 52.037 -0.015 0.000 0.624 371 A CB -1.498 17.568 19.000 0.110 0.000 0.822 371 A HN 0.303 nan 8.150 nan 0.000 0.444 372 V N 0.055 119.986 119.914 0.029 0.000 2.252 372 V HA -0.337 3.783 4.120 0.000 0.000 0.249 372 V C 2.555 178.621 176.094 -0.047 0.000 1.056 372 V CA 2.602 64.913 62.300 0.019 0.000 1.022 372 V CB -0.660 31.189 31.823 0.045 0.000 0.641 372 V HN 0.580 nan 8.190 nan 0.000 0.445 373 K N -1.223 119.125 120.400 -0.086 0.000 2.025 373 K HA -0.167 4.153 4.320 0.000 0.000 0.207 373 K C 2.102 178.603 176.600 -0.164 0.000 1.049 373 K CA 1.792 58.012 56.287 -0.111 0.000 0.933 373 K CB -0.359 32.088 32.500 -0.089 0.000 0.714 373 K HN 0.397 nan 8.250 nan 0.000 0.438 374 F N 2.832 122.487 119.950 -0.492 0.000 2.095 374 F HA -0.197 4.330 4.527 0.000 0.000 0.298 374 F C 1.677 177.321 175.800 -0.260 0.000 1.104 374 F CA 1.464 59.177 58.000 -0.478 0.000 1.232 374 F CB -0.223 38.301 39.000 -0.794 0.000 0.987 374 F HN 0.042 nan 8.300 nan 0.000 0.475 375 N N 0.591 119.203 118.700 -0.146 0.000 2.443 375 N HA -0.095 4.645 4.740 0.000 0.000 0.184 375 N C 1.851 177.245 175.510 -0.192 0.000 1.037 375 N CA 0.985 53.940 53.050 -0.158 0.000 0.896 375 N CB -0.614 37.859 38.487 -0.023 0.000 0.959 375 N HN 0.402 nan 8.380 nan 0.000 0.442 376 A N 0.587 123.295 122.820 -0.186 0.000 2.070 376 A HA -0.023 4.297 4.320 0.000 0.000 0.220 376 A C 2.046 179.503 177.584 -0.212 0.000 1.159 376 A CA 0.654 52.597 52.037 -0.158 0.000 0.656 376 A CB -0.493 18.432 19.000 -0.124 0.000 0.800 376 A HN 0.253 nan 8.150 nan 0.000 0.453 377 L N -0.794 120.233 121.223 -0.327 0.000 2.551 377 L HA -0.031 4.310 4.340 0.000 0.000 0.228 377 L C 0.246 176.897 176.870 -0.364 0.000 1.153 377 L CA 0.412 55.027 54.840 -0.375 0.000 0.851 377 L CB -0.678 41.065 42.059 -0.527 0.000 0.959 377 L HN 0.454 nan 8.230 nan 0.000 0.451 378 E N 0.801 120.829 120.200 -0.286 0.000 2.328 378 E HA -0.222 4.128 4.350 0.000 0.000 0.233 378 E C -0.175 176.311 176.600 -0.190 0.000 1.219 378 E CA 0.101 56.387 56.400 -0.190 0.000 0.717 378 E CB -1.544 28.082 29.700 -0.123 0.000 1.210 378 E HN 0.484 nan 8.360 nan 0.000 0.381 379 L N 0.964 122.033 121.223 -0.257 0.000 2.436 379 L HA 0.215 4.555 4.340 0.000 0.000 0.265 379 L C 0.919 177.779 176.870 -0.016 0.000 1.168 379 L CA -0.124 54.620 54.840 -0.159 0.000 0.815 379 L CB 0.346 42.259 42.059 -0.243 0.000 1.109 379 L HN 0.148 nan 8.230 nan 0.000 0.462 380 D N -1.475 118.960 120.400 0.058 0.000 2.467 380 D HA 0.150 4.791 4.640 0.000 0.000 0.245 380 D C 0.278 176.606 176.300 0.046 0.000 1.038 380 D CA -0.662 53.372 54.000 0.057 0.000 1.038 380 D CB 0.734 41.559 40.800 0.043 0.000 1.278 380 D HN 0.357 nan 8.370 nan 0.000 0.564 381 D N -0.387 120.063 120.400 0.084 0.000 2.133 381 D HA -0.210 4.430 4.640 0.000 0.000 0.195 381 D C 1.921 178.167 176.300 -0.089 0.000 0.997 381 D CA 2.209 56.234 54.000 0.042 0.000 0.840 381 D CB -0.259 40.736 40.800 0.325 0.000 0.947 381 D HN 0.519 nan 8.370 nan 0.000 0.452 382 S N 0.627 116.317 115.700 -0.017 0.000 2.423 382 S HA -0.138 4.332 4.470 0.000 0.000 0.231 382 S C 1.472 176.049 174.600 -0.039 0.000 1.014 382 S CA 0.893 59.039 58.200 -0.089 0.000 0.965 382 S CB 0.025 62.994 63.200 -0.386 0.000 0.785 382 S HN 0.076 nan 8.310 nan 0.000 0.495 383 D N 2.143 122.537 120.400 -0.010 0.000 2.091 383 D HA 0.067 4.708 4.640 0.000 0.000 0.199 383 D C 2.067 178.419 176.300 0.088 0.000 0.980 383 D CA 1.006 55.040 54.000 0.057 0.000 0.831 383 D CB -0.543 40.307 40.800 0.082 0.000 0.987 383 D HN 0.360 nan 8.370 nan 0.000 0.460 384 L N 1.161 122.412 121.223 0.047 0.000 2.081 384 L HA -0.196 4.145 4.340 0.000 0.000 0.212 384 L C 2.593 179.475 176.870 0.019 0.000 1.080 384 L CA 1.166 56.080 54.840 0.124 0.000 0.754 384 L CB -0.505 41.610 42.059 0.094 0.000 0.893 384 L HN -0.033 nan 8.230 nan 0.000 0.433 385 A N 0.524 123.179 122.820 -0.275 0.000 1.892 385 A HA -0.217 4.103 4.320 0.000 0.000 0.218 385 A C 2.215 179.920 177.584 0.202 0.000 1.188 385 A CA 1.978 53.914 52.037 -0.168 0.000 0.631 385 A CB -0.712 18.195 19.000 -0.154 0.000 0.822 385 A HN 0.416 nan 8.150 nan 0.000 0.447 386 I N -2.172 118.514 120.570 0.195 0.000 2.353 386 I HA -0.139 4.031 4.170 0.000 0.000 0.248 386 I C 2.343 178.635 176.117 0.292 0.000 1.119 386 I CA 1.149 62.594 61.300 0.242 0.000 1.417 386 I CB -0.392 37.730 38.000 0.203 0.000 1.078 386 I HN 0.400 nan 8.210 nan 0.000 0.421 387 F N 2.140 122.184 119.950 0.157 0.000 2.134 387 F HA -0.153 4.374 4.527 0.000 0.000 0.299 387 F C 2.213 178.116 175.800 0.171 0.000 1.097 387 F CA 1.445 59.549 58.000 0.173 0.000 1.264 387 F CB -0.329 38.785 39.000 0.189 0.000 1.001 387 F HN -0.102 nan 8.300 nan 0.000 0.479 388 I N 0.102 120.699 120.570 0.046 0.000 2.315 388 I HA -0.269 3.901 4.170 0.000 0.000 0.248 388 I C 2.617 178.780 176.117 0.077 0.000 1.117 388 I CA 1.107 62.389 61.300 -0.029 0.000 1.404 388 I CB -0.825 37.241 38.000 0.111 0.000 1.071 388 I HN 0.225 nan 8.210 nan 0.000 0.419 389 A N 0.286 123.229 122.820 0.205 0.000 1.930 389 A HA -0.118 4.202 4.320 0.000 0.000 0.217 389 A C 2.405 180.035 177.584 0.076 0.000 1.175 389 A CA 1.370 53.501 52.037 0.157 0.000 0.627 389 A CB -0.780 18.323 19.000 0.172 0.000 0.815 389 A HN 0.234 nan 8.150 nan 0.000 0.443 390 V N 0.304 120.254 119.914 0.060 0.000 2.343 390 V HA -0.257 3.863 4.120 0.000 0.000 0.247 390 V C 2.392 178.470 176.094 -0.027 0.000 1.051 390 V CA 1.935 64.266 62.300 0.051 0.000 1.036 390 V CB -0.647 31.247 31.823 0.119 0.000 0.654 390 V HN 0.577 nan 8.190 nan 0.000 0.451 391 I N -0.386 120.086 120.570 -0.164 0.000 2.286 391 I HA -0.256 3.914 4.170 0.000 0.000 0.248 391 I C 2.260 178.356 176.117 -0.035 0.000 1.115 391 I CA 1.759 62.962 61.300 -0.161 0.000 1.392 391 I CB -0.286 37.539 38.000 -0.292 0.000 1.065 391 I HN 0.260 nan 8.210 nan 0.000 0.418 392 I N 0.279 120.849 120.570 -0.001 0.000 2.252 392 I HA -0.224 3.946 4.170 0.000 0.000 0.245 392 I C 1.204 177.393 176.117 0.120 0.000 1.102 392 I CA 0.892 62.227 61.300 0.058 0.000 1.385 392 I CB -0.124 37.883 38.000 0.012 0.000 1.064 392 I HN 0.133 nan 8.210 nan 0.000 0.414 393 L N 1.980 123.270 121.223 0.112 0.000 2.821 393 L HA 0.139 4.479 4.340 0.000 0.000 0.239 393 L C 0.102 177.022 176.870 0.082 0.000 1.391 393 L CA 0.503 55.420 54.840 0.128 0.000 1.231 393 L CB -1.264 40.871 42.059 0.127 0.000 1.598 393 L HN 0.087 nan 8.230 nan 0.000 0.428 394 S N 0.233 115.974 115.700 0.068 0.000 2.411 394 S HA 0.295 4.765 4.470 0.000 0.000 0.294 394 S C 1.407 176.024 174.600 0.027 0.000 1.115 394 S CA -0.374 57.850 58.200 0.041 0.000 1.071 394 S CB 1.551 64.767 63.200 0.028 0.000 0.967 394 S HN 0.612 nan 8.310 nan 0.000 0.488 395 G N 1.806 110.619 108.800 0.021 0.000 2.848 395 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 395 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 395 G C 0.732 175.622 174.900 -0.017 0.000 1.152 395 G CA 0.031 45.134 45.100 0.006 0.000 0.789 395 G HN 0.786 nan 8.290 nan 0.000 0.531 396 D N -0.026 120.358 120.400 -0.027 0.000 2.342 396 D HA 0.041 4.681 4.640 0.000 0.000 0.221 396 D C 0.394 176.630 176.300 -0.107 0.000 1.101 396 D CA -0.422 53.547 54.000 -0.052 0.000 0.837 396 D CB 0.253 41.031 40.800 -0.037 0.000 0.938 396 D HN -0.049 nan 8.370 nan 0.000 0.508 397 R N 2.424 122.848 120.500 -0.127 0.000 2.537 397 R HA 0.239 4.579 4.340 0.000 0.000 0.280 397 R C -2.105 174.016 176.300 -0.298 0.000 1.058 397 R CA -1.670 54.263 56.100 -0.279 0.000 1.057 397 R CB -0.426 29.752 30.300 -0.203 0.000 0.973 397 R HN 0.193 nan 8.270 nan 0.000 0.438 398 P HA 0.035 nan 4.420 nan 0.000 0.271 398 P C 0.536 177.744 177.300 -0.153 0.000 1.216 398 P CA 0.322 63.261 63.100 -0.268 0.000 0.771 398 P CB 0.708 32.245 31.700 -0.271 0.000 0.864 399 G N 1.845 110.606 108.800 -0.065 0.000 2.175 399 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 399 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 399 G C 0.123 175.018 174.900 -0.008 0.000 0.982 399 G CA -0.243 44.849 45.100 -0.012 0.000 0.641 399 G HN 0.478 nan 8.290 nan 0.000 0.527 400 L N 0.473 121.681 121.223 -0.026 0.000 2.485 400 L HA 0.272 4.612 4.340 0.000 0.000 0.275 400 L C 1.969 178.828 176.870 -0.018 0.000 1.207 400 L CA -0.097 54.732 54.840 -0.018 0.000 0.855 400 L CB 0.567 42.611 42.059 -0.025 0.000 1.114 400 L HN 0.119 nan 8.230 nan 0.000 0.485 401 L N 1.643 122.856 121.223 -0.018 0.000 2.470 401 L HA 0.152 4.492 4.340 0.000 0.000 0.219 401 L C 0.586 177.444 176.870 -0.020 0.000 1.071 401 L CA 0.350 55.180 54.840 -0.018 0.000 0.850 401 L CB 0.029 42.077 42.059 -0.017 0.000 1.040 401 L HN 0.625 nan 8.230 nan 0.000 0.475 402 N N -0.390 118.296 118.700 -0.024 0.000 2.750 402 N HA 0.136 4.876 4.740 0.000 0.000 0.253 402 N C 0.449 175.946 175.510 -0.022 0.000 1.408 402 N CA -0.042 52.994 53.050 -0.023 0.000 0.780 402 N CB 1.103 39.573 38.487 -0.029 0.000 1.191 402 N HN -0.236 nan 8.380 nan 0.000 0.511 403 V N 1.925 121.829 119.914 -0.016 0.000 2.490 403 V HA -0.213 3.908 4.120 0.000 0.000 0.250 403 V C 2.465 178.556 176.094 -0.005 0.000 1.061 403 V CA 1.587 63.881 62.300 -0.011 0.000 1.064 403 V CB -0.379 31.438 31.823 -0.010 0.000 0.670 403 V HN 0.572 nan 8.190 nan 0.000 0.461 404 K N 0.510 120.907 120.400 -0.006 0.000 2.001 404 K HA -0.225 4.096 4.320 0.000 0.000 0.214 404 K C -0.102 176.498 176.600 0.001 0.000 1.050 404 K CA 2.351 58.638 56.287 -0.001 0.000 0.934 404 K CB -1.188 31.310 32.500 -0.003 0.000 0.718 404 K HN 0.401 nan 8.250 nan 0.000 0.443 405 P HA -0.145 nan 4.420 nan 0.000 0.216 405 P C 1.204 178.508 177.300 0.006 0.000 1.150 405 P CA 1.365 64.462 63.100 -0.005 0.000 0.837 405 P CB -0.021 31.666 31.700 -0.022 0.000 0.786 406 I N -0.230 120.342 120.570 0.004 0.000 2.163 406 I HA -0.254 3.917 4.170 0.000 0.000 0.243 406 I C 2.218 178.358 176.117 0.038 0.000 1.085 406 I CA 1.673 62.987 61.300 0.024 0.000 1.347 406 I CB -0.716 37.294 38.000 0.017 0.000 1.044 406 I HN 0.011 nan 8.210 nan 0.000 0.408 407 E N 0.522 120.739 120.200 0.029 0.000 2.152 407 E HA -0.191 4.159 4.350 0.000 0.000 0.192 407 E C 1.568 178.192 176.600 0.040 0.000 0.983 407 E CA 0.989 57.410 56.400 0.035 0.000 0.818 407 E CB -0.087 29.629 29.700 0.027 0.000 0.758 407 E HN 0.482 nan 8.360 nan 0.000 0.467 408 D N 0.705 121.124 120.400 0.031 0.000 2.178 408 D HA -0.081 4.559 4.640 0.000 0.000 0.202 408 D C 1.953 178.276 176.300 0.040 0.000 0.974 408 D CA 0.776 54.795 54.000 0.031 0.000 0.841 408 D CB 0.020 40.832 40.800 0.020 0.000 0.953 408 D HN 0.217 nan 8.370 nan 0.000 0.478 409 I N 0.526 121.123 120.570 0.046 0.000 2.235 409 I HA -0.208 3.962 4.170 0.000 0.000 0.241 409 I C 2.614 178.775 176.117 0.072 0.000 1.085 409 I CA 0.701 62.036 61.300 0.058 0.000 1.378 409 I CB -0.252 37.790 38.000 0.071 0.000 1.076 409 I HN -0.067 nan 8.210 nan 0.000 0.415 410 Q N 1.005 120.852 119.800 0.079 0.000 2.152 410 Q HA -0.322 4.018 4.340 0.000 0.000 0.206 410 Q C 1.751 177.810 176.000 0.098 0.000 0.985 410 Q CA 2.465 58.323 55.803 0.092 0.000 0.863 410 Q CB -0.107 28.682 28.738 0.085 0.000 0.904 410 Q HN 0.475 nan 8.270 nan 0.000 0.422 411 D N 0.053 120.502 120.400 0.081 0.000 2.104 411 D HA -0.224 4.416 4.640 0.000 0.000 0.194 411 D C 1.820 178.167 176.300 0.079 0.000 0.994 411 D CA 1.552 55.602 54.000 0.082 0.000 0.830 411 D CB -0.310 40.526 40.800 0.060 0.000 0.959 411 D HN 0.229 nan 8.370 nan 0.000 0.452 412 N N -0.110 118.628 118.700 0.064 0.000 2.166 412 N HA -0.116 4.624 4.740 0.000 0.000 0.186 412 N C 1.982 177.533 175.510 0.068 0.000 1.019 412 N CA 0.786 53.868 53.050 0.054 0.000 0.856 412 N CB -0.238 38.275 38.487 0.042 0.000 0.993 412 N HN 0.333 nan 8.380 nan 0.000 0.426 413 L N 0.262 121.540 121.223 0.091 0.000 2.093 413 L HA -0.073 4.267 4.340 0.000 0.000 0.208 413 L C 2.343 179.301 176.870 0.147 0.000 1.085 413 L CA 0.537 55.446 54.840 0.116 0.000 0.755 413 L CB -0.309 41.826 42.059 0.127 0.000 0.904 413 L HN 0.134 nan 8.230 nan 0.000 0.435 414 L N -0.787 120.538 121.223 0.171 0.000 2.141 414 L HA -0.208 4.132 4.340 0.000 0.000 0.209 414 L C 2.672 179.609 176.870 0.112 0.000 1.094 414 L CA 1.170 56.168 54.840 0.263 0.000 0.763 414 L CB -0.389 41.861 42.059 0.317 0.000 0.908 414 L HN 0.324 nan 8.230 nan 0.000 0.437 415 Q N -0.413 119.414 119.800 0.046 0.000 2.079 415 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 415 Q C 2.470 178.432 176.000 -0.064 0.000 0.974 415 Q CA 1.497 57.273 55.803 -0.045 0.000 0.840 415 Q CB -0.256 28.476 28.738 -0.010 0.000 0.898 415 Q HN 0.558 nan 8.270 nan 0.000 0.430 416 A N 0.882 123.705 122.820 0.004 0.000 1.930 416 A HA -0.160 4.160 4.320 0.000 0.000 0.217 416 A C 2.033 179.626 177.584 0.015 0.000 1.175 416 A CA 1.047 53.093 52.037 0.015 0.000 0.627 416 A CB -0.503 18.530 19.000 0.056 0.000 0.815 416 A HN 0.338 nan 8.150 nan 0.000 0.443 417 L N 0.093 121.350 121.223 0.058 0.000 2.056 417 L HA -0.099 4.241 4.340 0.000 0.000 0.207 417 L C 2.191 179.035 176.870 -0.044 0.000 1.078 417 L CA 2.598 57.505 54.840 0.112 0.000 0.749 417 L CB -0.668 41.580 42.059 0.315 0.000 0.901 417 L HN 0.591 nan 8.230 nan 0.000 0.433 418 E N -0.813 119.164 120.200 -0.370 0.000 2.051 418 E HA -0.265 4.086 4.350 0.000 0.000 0.192 418 E C 2.183 178.596 176.600 -0.312 0.000 0.991 418 E CA 1.538 57.491 56.400 -0.746 0.000 0.799 418 E CB -0.215 28.820 29.700 -1.108 0.000 0.748 418 E HN 0.439 nan 8.360 nan 0.000 0.449 419 L N 1.296 122.402 121.223 -0.195 0.000 2.027 419 L HA -0.196 4.144 4.340 0.000 0.000 0.206 419 L C 2.492 179.322 176.870 -0.068 0.000 1.074 419 L CA 2.060 56.834 54.840 -0.110 0.000 0.745 419 L CB -0.819 41.194 42.059 -0.076 0.000 0.898 419 L HN 0.150 nan 8.230 nan 0.000 0.433 420 Q N -0.193 119.580 119.800 -0.044 0.000 2.077 420 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 420 Q C 2.074 178.075 176.000 0.002 0.000 0.989 420 Q CA 2.395 58.186 55.803 -0.019 0.000 0.853 420 Q CB -0.647 28.099 28.738 0.014 0.000 0.907 420 Q HN 0.628 nan 8.270 nan 0.000 0.418 421 L N -0.317 120.931 121.223 0.041 0.000 2.201 421 L HA -0.113 4.227 4.340 0.000 0.000 0.212 421 L C 2.335 179.261 176.870 0.093 0.000 1.105 421 L CA 1.228 56.147 54.840 0.133 0.000 0.775 421 L CB -0.306 41.833 42.059 0.134 0.000 0.913 421 L HN 0.190 nan 8.230 nan 0.000 0.440 422 K N -0.052 120.354 120.400 0.009 0.000 2.167 422 K HA -0.010 4.310 4.320 0.000 0.000 0.203 422 K C 2.043 178.632 176.600 -0.019 0.000 1.052 422 K CA 0.800 57.085 56.287 -0.003 0.000 0.956 422 K CB 0.110 32.589 32.500 -0.035 0.000 0.735 422 K HN 0.254 nan 8.250 nan 0.000 0.451 423 L N 0.470 121.668 121.223 -0.042 0.000 2.162 423 L HA -0.066 4.274 4.340 0.000 0.000 0.205 423 L C 2.132 178.937 176.870 -0.109 0.000 1.086 423 L CA 0.930 55.731 54.840 -0.064 0.000 0.778 423 L CB -0.265 41.755 42.059 -0.065 0.000 0.928 423 L HN 0.270 nan 8.230 nan 0.000 0.446 424 N N -1.223 117.380 118.700 -0.162 0.000 2.416 424 N HA -0.072 4.669 4.740 0.000 0.000 0.177 424 N C 0.121 175.270 175.510 -0.602 0.000 1.036 424 N CA 0.334 53.160 53.050 -0.375 0.000 0.901 424 N CB 0.431 38.654 38.487 -0.440 0.000 0.976 424 N HN 0.352 nan 8.380 nan 0.000 0.444 425 H N -0.874 118.170 119.070 -0.042 0.000 2.597 425 H HA 0.201 4.757 4.556 0.000 0.000 0.225 425 H C -2.088 173.221 175.328 -0.032 0.000 1.422 425 H CA -1.166 54.858 56.048 -0.040 0.000 1.335 425 H CB 1.482 31.218 29.762 -0.044 0.000 1.783 425 H HN 0.219 nan 8.280 nan 0.000 0.513 426 P HA -0.223 nan 4.420 nan 0.000 0.217 426 P C 1.597 178.915 177.300 0.029 0.000 1.148 426 P CA 1.536 64.648 63.100 0.020 0.000 0.828 426 P CB 0.421 32.118 31.700 -0.005 0.000 0.783 427 E N 0.127 120.350 120.200 0.037 0.000 2.023 427 E HA -0.130 4.220 4.350 0.000 0.000 0.196 427 E C 0.599 177.210 176.600 0.019 0.000 1.003 427 E CA 1.099 57.515 56.400 0.026 0.000 0.809 427 E CB -1.137 28.580 29.700 0.030 0.000 0.755 427 E HN 0.188 nan 8.360 nan 0.000 0.449 428 S N 1.294 117.009 115.700 0.024 0.000 2.414 428 S HA 0.205 4.675 4.470 0.000 0.000 0.290 428 S C 0.010 174.609 174.600 -0.002 0.000 1.160 428 S CA -0.640 57.553 58.200 -0.011 0.000 1.069 428 S CB 1.245 64.405 63.200 -0.066 0.000 1.012 428 S HN 0.272 nan 8.310 nan 0.000 0.510 429 S N 3.179 118.877 115.700 -0.002 0.000 2.562 429 S HA 0.092 4.562 4.470 0.000 0.000 0.281 429 S C 0.566 175.172 174.600 0.010 0.000 1.333 429 S CA -0.177 58.028 58.200 0.008 0.000 1.052 429 S CB -0.213 62.990 63.200 0.006 0.000 0.884 429 S HN 0.783 nan 8.310 nan 0.000 0.506 430 Q N 1.266 121.086 119.800 0.034 0.000 2.435 430 Q HA -0.205 4.135 4.340 0.000 0.000 0.286 430 Q C 0.469 176.493 176.000 0.039 0.000 1.229 430 Q CA 0.572 56.407 55.803 0.053 0.000 0.884 430 Q CB -2.082 26.675 28.738 0.033 0.000 1.245 430 Q HN 0.764 nan 8.270 nan 0.000 0.488 431 L N -1.019 120.225 121.223 0.035 0.000 2.141 431 L HA -0.052 4.289 4.340 0.000 0.000 0.209 431 L C 1.770 178.668 176.870 0.046 0.000 1.094 431 L CA 1.816 56.646 54.840 -0.016 0.000 0.763 431 L CB -0.399 41.619 42.059 -0.070 0.000 0.908 431 L HN 0.356 nan 8.230 nan 0.000 0.437 432 F N 0.605 120.529 119.950 -0.043 0.000 2.069 432 F HA -0.195 4.332 4.527 0.001 0.000 0.298 432 F C 2.317 178.113 175.800 -0.007 0.000 1.113 432 F CA 1.576 59.566 58.000 -0.016 0.000 1.214 432 F CB -0.896 38.112 39.000 0.012 0.000 0.978 432 F HN 0.138 nan 8.300 nan 0.000 0.474 433 A N 0.187 122.977 122.820 -0.050 0.000 1.933 433 A HA -0.192 4.128 4.320 0.000 0.000 0.218 433 A C 2.277 179.787 177.584 -0.124 0.000 1.175 433 A CA 1.798 53.743 52.037 -0.152 0.000 0.628 433 A CB -0.682 18.301 19.000 -0.029 0.000 0.814 433 A HN 0.476 nan 8.150 nan 0.000 0.444 434 K N -0.957 119.395 120.400 -0.081 0.000 2.097 434 K HA -0.073 4.247 4.320 0.000 0.000 0.205 434 K C 1.881 178.420 176.600 -0.101 0.000 1.050 434 K CA 1.226 57.465 56.287 -0.080 0.000 0.938 434 K CB -0.299 32.149 32.500 -0.086 0.000 0.718 434 K HN 0.399 nan 8.250 nan 0.000 0.442 435 L N 1.413 122.545 121.223 -0.151 0.000 2.056 435 L HA -0.098 4.242 4.340 0.000 0.000 0.207 435 L C 1.793 178.594 176.870 -0.115 0.000 1.078 435 L CA 1.491 56.204 54.840 -0.211 0.000 0.749 435 L CB -0.334 41.537 42.059 -0.313 0.000 0.901 435 L HN 0.110 nan 8.230 nan 0.000 0.433 436 L N -1.019 120.125 121.223 -0.131 0.000 2.131 436 L HA -0.211 4.129 4.340 0.000 0.000 0.210 436 L C 2.568 179.452 176.870 0.023 0.000 1.092 436 L CA 1.157 55.969 54.840 -0.046 0.000 0.759 436 L CB -0.561 41.361 42.059 -0.229 0.000 0.903 436 L HN 0.403 nan 8.230 nan 0.000 0.435 437 Q N -0.243 119.554 119.800 -0.006 0.000 2.224 437 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 437 Q C 1.916 177.974 176.000 0.096 0.000 0.970 437 Q CA 0.818 56.640 55.803 0.031 0.000 0.865 437 Q CB 0.091 28.834 28.738 0.009 0.000 0.922 437 Q HN 0.266 nan 8.270 nan 0.000 0.445 438 K N 0.299 120.782 120.400 0.138 0.000 2.442 438 K HA -0.037 4.283 4.320 0.000 0.000 0.198 438 K C 1.629 178.418 176.600 0.315 0.000 1.042 438 K CA 0.822 57.268 56.287 0.266 0.000 0.958 438 K CB -0.025 32.693 32.500 0.362 0.000 0.766 438 K HN 0.380 nan 8.250 nan 0.000 0.474 439 M N -0.159 119.592 119.600 0.253 0.000 2.394 439 M HA -0.094 4.386 4.480 0.000 0.000 0.264 439 M C 1.700 178.076 176.300 0.127 0.000 1.073 439 M CA 1.151 56.578 55.300 0.213 0.000 1.111 439 M CB -0.387 32.326 32.600 0.189 0.000 1.401 439 M HN -0.016 nan 8.290 nan 0.000 0.448 440 T N 0.666 115.290 114.554 0.117 0.000 2.777 440 T HA -0.122 4.228 4.350 0.000 0.000 0.266 440 T C 1.024 175.775 174.700 0.086 0.000 1.040 440 T CA 1.707 63.857 62.100 0.083 0.000 1.141 440 T CB -0.367 68.545 68.868 0.072 0.000 0.868 440 T HN 0.404 nan 8.240 nan 0.000 0.444 441 D N 1.254 121.739 120.400 0.142 0.000 2.084 441 D HA -0.025 4.616 4.640 0.000 0.000 0.194 441 D C 2.086 178.391 176.300 0.007 0.000 0.990 441 D CA 0.658 54.757 54.000 0.164 0.000 0.826 441 D CB -0.487 40.545 40.800 0.388 0.000 0.971 441 D HN 0.202 nan 8.370 nan 0.000 0.453 442 L N 0.452 121.636 121.223 -0.064 0.000 1.978 442 L HA -0.239 4.101 4.340 0.000 0.000 0.218 442 L C 2.531 179.323 176.870 -0.130 0.000 1.075 442 L CA 1.536 56.197 54.840 -0.299 0.000 0.767 442 L CB -0.298 41.663 42.059 -0.164 0.000 0.890 442 L HN 0.052 nan 8.230 nan 0.000 0.434 443 R N -0.820 119.664 120.500 -0.027 0.000 2.159 443 R HA -0.226 4.115 4.340 0.000 0.000 0.237 443 R C 2.195 178.501 176.300 0.009 0.000 1.131 443 R CA 1.235 57.341 56.100 0.011 0.000 0.982 443 R CB -0.237 30.079 30.300 0.027 0.000 0.868 443 R HN 0.343 nan 8.270 nan 0.000 0.453 444 Q N 0.748 120.545 119.800 -0.005 0.000 2.123 444 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 444 Q C 1.887 177.876 176.000 -0.019 0.000 0.966 444 Q CA 1.147 56.951 55.803 0.002 0.000 0.845 444 Q CB 0.057 28.803 28.738 0.015 0.000 0.907 444 Q HN 0.170 nan 8.270 nan 0.000 0.439 445 I N -0.198 120.320 120.570 -0.087 0.000 2.286 445 I HA -0.204 3.966 4.170 0.000 0.000 0.248 445 I C 2.035 178.116 176.117 -0.060 0.000 1.115 445 I CA 0.838 62.035 61.300 -0.171 0.000 1.392 445 I CB -1.078 36.662 38.000 -0.433 0.000 1.065 445 I HN 0.077 nan 8.210 nan 0.000 0.418 446 V N 0.424 120.371 119.914 0.055 0.000 2.283 446 V HA -0.223 3.897 4.120 0.000 0.000 0.243 446 V C 2.541 178.722 176.094 0.144 0.000 1.039 446 V CA 2.119 64.543 62.300 0.208 0.000 1.016 446 V CB -1.078 30.852 31.823 0.179 0.000 0.650 446 V HN 0.366 nan 8.190 nan 0.000 0.449 447 T N -0.401 114.197 114.554 0.074 0.000 2.665 447 T HA -0.291 4.059 4.350 0.000 0.000 0.268 447 T C 1.894 176.626 174.700 0.052 0.000 1.035 447 T CA 2.104 64.234 62.100 0.049 0.000 1.151 447 T CB -0.278 68.609 68.868 0.032 0.000 0.862 447 T HN 0.601 nan 8.240 nan 0.000 0.438 448 E N -0.345 119.888 120.200 0.054 0.000 2.085 448 E HA -0.253 4.097 4.350 0.000 0.000 0.194 448 E C 2.101 178.755 176.600 0.090 0.000 0.994 448 E CA 1.344 57.774 56.400 0.051 0.000 0.801 448 E CB -0.097 29.624 29.700 0.034 0.000 0.743 448 E HN 0.615 nan 8.360 nan 0.000 0.453 449 H N -0.370 118.722 119.070 0.037 0.000 2.357 449 H HA -0.063 4.493 4.556 0.000 0.000 0.301 449 H C 1.888 177.277 175.328 0.102 0.000 1.082 449 H CA 1.721 57.829 56.048 0.099 0.000 1.342 449 H CB -0.144 29.735 29.762 0.195 0.000 1.389 449 H HN 0.021 nan 8.280 nan 0.000 0.511 450 V N 0.988 120.916 119.914 0.023 0.000 2.407 450 V HA -0.270 3.850 4.120 0.000 0.000 0.248 450 V C 2.387 178.436 176.094 -0.075 0.000 1.055 450 V CA 1.860 64.121 62.300 -0.066 0.000 1.049 450 V CB -0.442 31.360 31.823 -0.035 0.000 0.662 450 V HN 0.511 nan 8.190 nan 0.000 0.455 451 Q N -0.342 119.433 119.800 -0.041 0.000 1.993 451 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 451 Q C 2.357 178.314 176.000 -0.072 0.000 0.984 451 Q CA 1.707 57.484 55.803 -0.042 0.000 0.837 451 Q CB -0.715 28.011 28.738 -0.019 0.000 0.902 451 Q HN 0.534 nan 8.270 nan 0.000 0.423 452 L N 0.573 121.750 121.223 -0.077 0.000 2.079 452 L HA -0.175 4.165 4.340 0.000 0.000 0.210 452 L C 2.457 179.228 176.870 -0.165 0.000 1.081 452 L CA 0.747 55.522 54.840 -0.109 0.000 0.752 452 L CB -0.251 41.777 42.059 -0.052 0.000 0.896 452 L HN 0.223 nan 8.230 nan 0.000 0.433 453 L N -0.848 120.269 121.223 -0.177 0.000 2.083 453 L HA -0.251 4.089 4.340 0.000 0.000 0.209 453 L C 2.696 179.511 176.870 -0.090 0.000 1.083 453 L CA 1.089 55.849 54.840 -0.133 0.000 0.752 453 L CB -0.168 41.804 42.059 -0.145 0.000 0.899 453 L HN 0.383 nan 8.230 nan 0.000 0.433 454 Q N -0.890 118.859 119.800 -0.084 0.000 2.083 454 Q HA -0.119 4.222 4.340 0.000 0.000 0.198 454 Q C 2.304 178.258 176.000 -0.077 0.000 0.969 454 Q CA 1.396 57.163 55.803 -0.060 0.000 0.838 454 Q CB -0.563 28.147 28.738 -0.047 0.000 0.900 454 Q HN 0.400 nan 8.270 nan 0.000 0.436 455 V N 1.463 121.315 119.914 -0.102 0.000 2.343 455 V HA -0.234 3.886 4.120 0.000 0.000 0.247 455 V C 2.312 178.311 176.094 -0.158 0.000 1.051 455 V CA 1.367 63.595 62.300 -0.119 0.000 1.036 455 V CB -0.579 31.164 31.823 -0.133 0.000 0.654 455 V HN 0.286 nan 8.190 nan 0.000 0.451 456 I N -0.176 120.263 120.570 -0.218 0.000 2.423 456 I HA -0.192 3.978 4.170 0.000 0.000 0.254 456 I C 1.750 177.788 176.117 -0.132 0.000 1.151 456 I CA 1.071 62.204 61.300 -0.278 0.000 1.421 456 I CB -0.380 37.371 38.000 -0.416 0.000 1.079 456 I HN 0.244 nan 8.210 nan 0.000 0.431 457 K N 1.744 122.097 120.400 -0.079 0.000 2.795 457 K HA -0.029 4.291 4.320 0.000 0.000 0.223 457 K C -0.007 176.576 176.600 -0.028 0.000 0.965 457 K CA 0.590 56.861 56.287 -0.026 0.000 1.092 457 K CB -0.349 32.143 32.500 -0.013 0.000 0.900 457 K HN 0.206 nan 8.250 nan 0.000 0.483 458 K N 0.857 121.228 120.400 -0.047 0.000 3.206 458 K HA 0.203 4.523 4.320 0.000 0.000 0.180 458 K C -0.735 175.847 176.600 -0.030 0.000 1.088 458 K CA -0.162 56.102 56.287 -0.038 0.000 0.872 458 K CB 1.118 33.587 32.500 -0.053 0.000 0.976 458 K HN -0.142 nan 8.250 nan 0.000 0.564 459 T N -0.413 114.139 114.554 -0.003 0.000 3.032 459 T HA 0.259 4.609 4.350 0.000 0.000 0.312 459 T C 0.946 175.665 174.700 0.031 0.000 1.078 459 T CA -0.630 61.483 62.100 0.023 0.000 1.028 459 T CB 2.383 71.288 68.868 0.061 0.000 1.091 459 T HN 0.106 nan 8.240 nan 0.000 0.457 460 E N 1.020 121.236 120.200 0.026 0.000 2.046 460 E HA -0.031 4.319 4.350 0.000 0.000 0.190 460 E C 1.159 177.773 176.600 0.024 0.000 0.982 460 E CA 0.859 57.269 56.400 0.017 0.000 0.800 460 E CB 0.248 29.954 29.700 0.010 0.000 0.756 460 E HN 0.516 nan 8.360 nan 0.000 0.449 467 P HA -0.146 nan 4.420 nan 0.000 0.216 467 P C 1.727 179.074 177.300 0.078 0.000 1.154 467 P CA 1.398 64.586 63.100 0.146 0.000 0.865 467 P CB 0.069 31.820 31.700 0.085 0.000 0.789 468 L N -1.726 119.526 121.223 0.049 0.000 2.156 468 L HA -0.040 4.300 4.340 0.000 0.000 0.208 468 L C 2.271 179.116 176.870 -0.040 0.000 1.095 468 L CA 1.465 56.306 54.840 0.000 0.000 0.770 468 L CB -1.335 40.723 42.059 -0.001 0.000 0.914 468 L HN -0.034 nan 8.230 nan 0.000 0.439 469 L N -1.391 119.820 121.223 -0.020 0.000 2.072 469 L HA -0.214 4.126 4.340 0.000 0.000 0.205 469 L C 2.467 179.317 176.870 -0.033 0.000 1.079 469 L CA 1.056 55.871 54.840 -0.042 0.000 0.752 469 L CB -0.257 41.817 42.059 0.025 0.000 0.906 469 L HN 0.375 nan 8.230 nan 0.000 0.436 470 Q N -0.162 119.646 119.800 0.013 0.000 2.234 470 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 470 Q C 1.930 177.946 176.000 0.026 0.000 0.980 470 Q CA 1.577 57.423 55.803 0.072 0.000 0.869 470 Q CB 0.212 29.044 28.738 0.158 0.000 0.912 470 Q HN 0.284 nan 8.270 nan 0.000 0.436 471 E N 0.380 120.562 120.200 -0.030 0.000 2.046 471 E HA -0.103 4.248 4.350 0.000 0.000 0.190 471 E C 1.658 178.167 176.600 -0.151 0.000 0.982 471 E CA 1.165 57.529 56.400 -0.061 0.000 0.800 471 E CB -0.172 29.495 29.700 -0.055 0.000 0.756 471 E HN 0.454 nan 8.360 nan 0.000 0.449 472 I N 0.023 120.413 120.570 -0.300 0.000 2.335 472 I HA -0.221 3.950 4.170 0.000 0.000 0.251 472 I C 0.393 176.120 176.117 -0.650 0.000 1.129 472 I CA 0.742 61.715 61.300 -0.545 0.000 1.402 472 I CB -0.218 37.264 38.000 -0.862 0.000 1.069 472 I HN 0.047 nan 8.210 nan 0.000 0.424 473 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 473 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758