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 3dp2_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.880 176.000 -0.201 0.000 1.003 9 Q CA 0.000 55.662 55.803 -0.235 0.000 1.022 9 Q CB 0.000 28.340 28.738 -0.664 0.000 1.108 10 S N -1.541 113.958 115.700 -0.334 0.000 2.631 10 S HA 0.142 4.613 4.470 0.002 0.000 0.246 10 S C 0.144 174.585 174.600 -0.265 0.000 1.068 10 S CA 0.055 58.162 58.200 -0.155 0.000 0.995 10 S CB 0.579 63.730 63.200 -0.081 0.000 0.944 10 S HN 0.466 nan 8.310 nan 0.000 0.529 11 Q N 0.150 119.613 119.800 -0.562 0.000 2.327 11 Q HA 0.635 4.977 4.340 0.002 0.000 0.270 11 Q C -2.073 173.422 176.000 -0.842 0.000 1.022 11 Q CA -0.738 54.740 55.803 -0.541 0.000 0.773 11 Q CB 1.004 29.502 28.738 -0.399 0.000 1.251 11 Q HN 0.374 nan 8.270 nan 0.000 0.457 12 F N 3.143 122.842 119.950 -0.419 0.000 2.507 12 F HA 0.530 5.058 4.527 0.002 0.000 0.325 12 F C -0.515 175.116 175.800 -0.282 0.000 1.116 12 F CA -0.697 57.098 58.000 -0.342 0.000 0.930 12 F CB 0.955 39.856 39.000 -0.164 0.000 1.146 12 F HN 0.426 nan 8.300 nan 0.000 0.447 13 F N 1.880 122.098 119.950 0.447 0.000 2.364 13 F HA 0.333 4.861 4.527 0.002 0.000 0.316 13 F C 1.598 177.495 175.800 0.162 0.000 1.133 13 F CA -0.633 57.503 58.000 0.225 0.000 1.051 13 F CB 0.243 39.341 39.000 0.163 0.000 1.342 13 F HN 0.384 nan 8.300 nan 0.000 0.507 14 I N 1.073 121.790 120.570 0.246 0.000 2.248 14 I HA -0.263 3.909 4.170 0.002 0.000 0.248 14 I C 2.058 178.237 176.117 0.103 0.000 1.107 14 I CA 1.652 63.022 61.300 0.116 0.000 1.373 14 I CB -0.593 37.452 38.000 0.075 0.000 1.055 14 I HN 0.626 nan 8.210 nan 0.000 0.418 15 E N -0.278 119.953 120.200 0.051 0.000 2.085 15 E HA -0.251 4.100 4.350 0.002 0.000 0.194 15 E C 2.110 178.704 176.600 -0.010 0.000 0.994 15 E CA 1.979 58.338 56.400 -0.068 0.000 0.801 15 E CB -0.241 29.310 29.700 -0.249 0.000 0.743 15 E HN 0.727 nan 8.360 nan 0.000 0.453 16 H N -0.827 118.407 119.070 0.273 0.000 2.395 16 H HA 0.066 4.624 4.556 0.003 0.000 0.299 16 H C 1.990 177.592 175.328 0.456 0.000 1.070 16 H CA 1.194 57.498 56.048 0.426 0.000 1.356 16 H CB -0.071 29.892 29.762 0.335 0.000 1.401 16 H HN 0.123 nan 8.280 nan 0.000 0.524 17 I N 0.537 121.335 120.570 0.381 0.000 2.264 17 I HA -0.258 3.913 4.170 0.002 0.000 0.248 17 I C 1.828 178.064 176.117 0.199 0.000 1.111 17 I CA 1.146 62.594 61.300 0.247 0.000 1.382 17 I CB -0.253 37.760 38.000 0.022 0.000 1.060 17 I HN 0.225 nan 8.210 nan 0.000 0.418 18 L N 0.042 121.355 121.223 0.151 0.000 2.131 18 L HA -0.232 4.110 4.340 0.002 0.000 0.210 18 L C 2.384 179.296 176.870 0.070 0.000 1.092 18 L CA 1.384 56.280 54.840 0.093 0.000 0.759 18 L CB -0.442 41.658 42.059 0.069 0.000 0.903 18 L HN 0.340 nan 8.230 nan 0.000 0.435 19 Q N -0.861 119.009 119.800 0.118 0.000 2.451 19 Q HA -0.025 4.316 4.340 0.002 0.000 0.206 19 Q C 1.561 177.489 176.000 -0.120 0.000 0.947 19 Q CA 0.512 56.327 55.803 0.021 0.000 0.937 19 Q CB 0.484 29.273 28.738 0.084 0.000 1.025 19 Q HN 0.472 nan 8.270 nan 0.000 0.511 20 I N -0.436 120.094 120.570 -0.067 0.000 3.194 20 I HA 0.078 4.249 4.170 0.002 0.000 0.271 20 I C 0.837 176.782 176.117 -0.287 0.000 1.150 20 I CA 0.462 61.575 61.300 -0.311 0.000 1.440 20 I CB -0.249 37.575 38.000 -0.293 0.000 1.276 20 I HN 0.086 nan 8.210 nan 0.000 0.457 21 L N 3.596 124.788 121.223 -0.053 0.000 2.350 21 L HA 0.194 4.536 4.340 0.002 0.000 0.275 21 L C -1.088 175.801 176.870 0.033 0.000 1.099 21 L CA -1.115 53.736 54.840 0.018 0.000 0.808 21 L CB 0.837 42.953 42.059 0.094 0.000 1.149 21 L HN -0.031 nan 8.230 nan 0.000 0.442 22 P HA -0.064 nan 4.420 nan 0.000 0.227 22 P C 0.119 177.407 177.300 -0.020 0.000 1.161 22 P CA 0.480 63.554 63.100 -0.044 0.000 0.788 22 P CB 0.113 31.737 31.700 -0.126 0.000 0.822 23 H N 0.827 119.873 119.070 -0.041 0.000 3.064 23 H HA 0.176 4.733 4.556 0.002 0.000 0.329 23 H C 1.102 176.424 175.328 -0.010 0.000 1.020 23 H CA 0.899 56.931 56.048 -0.027 0.000 1.402 23 H CB 0.200 29.946 29.762 -0.027 0.000 1.379 23 H HN -0.029 nan 8.280 nan 0.000 0.594 24 R N 1.207 121.763 120.500 0.094 0.000 2.885 24 R HA 0.204 4.545 4.340 0.002 0.000 0.260 24 R C -0.885 175.478 176.300 0.105 0.000 1.107 24 R CA -1.293 54.862 56.100 0.092 0.000 0.978 24 R CB 0.809 31.148 30.300 0.064 0.000 1.227 24 R HN 0.630 nan 8.270 nan 0.000 0.473 25 Y N 3.739 124.047 120.300 0.013 0.000 2.610 25 Y HA 0.083 4.635 4.550 0.003 0.000 0.332 25 Y C -1.144 174.753 175.900 -0.005 0.000 1.201 25 Y CA -0.606 57.498 58.100 0.006 0.000 1.465 25 Y CB 0.589 39.051 38.460 0.002 0.000 1.283 25 Y HN 0.295 nan 8.280 nan 0.000 0.563 26 P HA 0.154 nan 4.420 nan 0.000 0.231 26 P C -0.501 176.578 177.300 -0.368 0.000 1.833 26 P CA 0.159 62.708 63.100 -0.918 0.000 1.023 26 P CB 0.315 31.365 31.700 -1.083 0.000 1.643 27 M N -0.289 119.218 119.600 -0.156 0.000 2.414 27 M HA 0.199 4.681 4.480 0.002 0.000 0.357 27 M C -0.056 176.272 176.300 0.047 0.000 1.059 27 M CA -0.582 54.692 55.300 -0.043 0.000 0.959 27 M CB 0.495 33.096 32.600 0.002 0.000 1.522 27 M HN 0.003 nan 8.290 nan 0.000 0.551 28 L N 2.218 123.463 121.223 0.036 0.000 2.270 28 L HA 0.367 4.708 4.340 0.002 0.000 0.286 28 L C -0.084 176.787 176.870 0.002 0.000 1.059 28 L CA 0.345 55.205 54.840 0.033 0.000 0.839 28 L CB 0.086 42.186 42.059 0.069 0.000 1.221 28 L HN 0.230 nan 8.230 nan 0.000 0.431 29 L N 6.092 127.293 121.223 -0.036 0.000 3.034 29 L HA 0.386 4.727 4.340 0.002 0.000 0.245 29 L C -0.680 176.214 176.870 0.040 0.000 1.295 29 L CA -0.282 54.575 54.840 0.029 0.000 1.068 29 L CB 0.069 42.173 42.059 0.075 0.000 1.426 29 L HN 0.317 nan 8.230 nan 0.000 0.531 30 V N -1.225 118.674 119.914 -0.025 0.000 2.567 30 V HA 0.228 4.349 4.120 0.002 0.000 0.298 30 V C -0.169 175.857 176.094 -0.112 0.000 1.047 30 V CA -0.505 61.770 62.300 -0.042 0.000 0.880 30 V CB 2.132 33.868 31.823 -0.146 0.000 1.009 30 V HN 0.121 nan 8.190 nan 0.000 0.429 31 D N 2.700 122.984 120.400 -0.193 0.000 2.301 31 D HA 0.146 4.788 4.640 0.002 0.000 0.206 31 D C 0.839 176.953 176.300 -0.309 0.000 0.979 31 D CA 0.633 54.496 54.000 -0.229 0.000 0.874 31 D CB 0.994 41.646 40.800 -0.247 0.000 0.968 31 D HN 0.484 nan 8.370 nan 0.000 0.510 32 R N -0.212 119.983 120.500 -0.508 0.000 2.664 32 R HA 0.446 4.787 4.340 0.002 0.000 0.266 32 R C -1.866 174.195 176.300 -0.397 0.000 1.046 32 R CA -0.522 55.304 56.100 -0.456 0.000 0.885 32 R CB 1.393 31.385 30.300 -0.514 0.000 1.254 32 R HN -0.189 nan 8.270 nan 0.000 0.465 33 I N 2.663 123.056 120.570 -0.294 0.000 2.389 33 I HA 0.222 4.394 4.170 0.002 0.000 0.288 33 I C 1.180 177.221 176.117 -0.127 0.000 0.999 33 I CA -0.468 60.722 61.300 -0.183 0.000 1.129 33 I CB 2.206 40.091 38.000 -0.192 0.000 1.288 33 I HN 0.847 nan 8.210 nan 0.000 0.444 34 T N 0.656 115.180 114.554 -0.051 0.000 3.037 34 T HA 0.278 4.629 4.350 0.002 0.000 0.252 34 T C 0.536 175.218 174.700 -0.031 0.000 1.073 34 T CA 0.241 62.313 62.100 -0.047 0.000 1.091 34 T CB 0.226 69.101 68.868 0.012 0.000 0.935 34 T HN 0.531 nan 8.240 nan 0.000 0.488 35 E N 0.102 120.303 120.200 0.001 0.000 2.290 35 E HA 0.635 4.986 4.350 0.002 0.000 0.274 35 E C -2.186 174.465 176.600 0.086 0.000 0.889 35 E CA -0.774 55.645 56.400 0.031 0.000 0.760 35 E CB 2.669 32.382 29.700 0.021 0.000 1.206 35 E HN 0.162 nan 8.360 nan 0.000 0.419 36 L N 2.414 123.712 121.223 0.125 0.000 2.516 36 L HA 0.317 4.659 4.340 0.002 0.000 0.267 36 L C -1.721 175.237 176.870 0.148 0.000 0.957 36 L CA -0.027 54.923 54.840 0.184 0.000 0.860 36 L CB 1.724 43.996 42.059 0.355 0.000 1.265 36 L HN 0.476 nan 8.230 nan 0.000 0.403 37 Q N 4.538 124.413 119.800 0.125 0.000 2.347 37 Q HA 0.646 4.987 4.340 0.002 0.000 0.265 37 Q C -0.227 175.837 176.000 0.107 0.000 1.024 37 Q CA -0.789 55.076 55.803 0.103 0.000 0.731 37 Q CB 2.011 30.800 28.738 0.084 0.000 1.245 37 Q HN 0.847 nan 8.270 nan 0.000 0.472 38 A N 2.791 125.672 122.820 0.101 0.000 2.598 38 A HA -0.105 4.216 4.320 0.002 0.000 0.239 38 A C 0.446 178.096 177.584 0.111 0.000 1.032 38 A CA 0.885 52.978 52.037 0.093 0.000 0.760 38 A CB -0.389 18.652 19.000 0.069 0.000 0.946 38 A HN 1.057 nan 8.150 nan 0.000 0.512 39 N N 0.213 119.010 118.700 0.162 0.000 2.815 39 N HA -0.269 4.472 4.740 0.002 0.000 0.247 39 N C 0.749 176.360 175.510 0.168 0.000 1.030 39 N CA 2.146 55.325 53.050 0.216 0.000 0.881 39 N CB -0.907 37.669 38.487 0.149 0.000 1.134 39 N HN 0.864 nan 8.380 nan 0.000 0.582 40 Q N -0.715 119.170 119.800 0.140 0.000 2.517 40 Q HA 0.244 4.585 4.340 0.002 0.000 0.188 40 Q C -0.035 176.038 176.000 0.120 0.000 0.736 40 Q CA 0.368 56.240 55.803 0.116 0.000 0.834 40 Q CB 0.636 29.427 28.738 0.089 0.000 1.198 40 Q HN 0.426 nan 8.270 nan 0.000 0.596 41 K N -0.162 120.306 120.400 0.113 0.000 2.555 41 K HA 0.674 4.995 4.320 0.002 0.000 0.279 41 K C -1.604 175.059 176.600 0.106 0.000 0.986 41 K CA -0.744 55.609 56.287 0.111 0.000 0.880 41 K CB 2.247 34.810 32.500 0.106 0.000 1.474 41 K HN 0.146 nan 8.250 nan 0.000 0.433 42 I N 1.424 122.052 120.570 0.096 0.000 2.619 42 I HA 0.431 4.602 4.170 0.002 0.000 0.292 42 I C -1.781 174.349 176.117 0.022 0.000 1.100 42 I CA -1.077 60.269 61.300 0.077 0.000 1.043 42 I CB 2.247 40.302 38.000 0.092 0.000 1.239 42 I HN 0.506 nan 8.210 nan 0.000 0.420 43 V N 7.258 127.158 119.914 -0.024 0.000 2.443 43 V HA 0.901 5.022 4.120 0.002 0.000 0.293 43 V C -0.042 176.010 176.094 -0.070 0.000 1.021 43 V CA -0.166 62.045 62.300 -0.149 0.000 0.848 43 V CB 0.974 32.675 31.823 -0.202 0.000 0.998 43 V HN 0.877 nan 8.190 nan 0.000 0.424 44 A N 4.694 127.502 122.820 -0.021 0.000 2.524 44 A HA 1.094 5.416 4.320 0.002 0.000 0.289 44 A C -1.485 176.198 177.584 0.166 0.000 1.248 44 A CA -0.609 51.459 52.037 0.050 0.000 0.712 44 A CB 2.255 21.249 19.000 -0.010 0.000 1.312 44 A HN 1.536 nan 8.150 nan 0.000 0.441 45 Y N -1.593 118.695 120.300 -0.020 0.000 2.677 45 Y HA 0.765 5.316 4.550 0.002 0.000 0.334 45 Y C -1.160 174.702 175.900 -0.063 0.000 1.196 45 Y CA -0.966 57.039 58.100 -0.158 0.000 1.059 45 Y CB 1.227 39.569 38.460 -0.195 0.000 1.315 45 Y HN 0.753 nan 8.280 nan 0.000 0.455 46 K N 2.631 123.003 120.400 -0.048 0.000 2.507 46 K HA 0.421 4.742 4.320 0.002 0.000 0.251 46 K C -1.478 175.132 176.600 0.015 0.000 0.943 46 K CA -0.724 55.535 56.287 -0.046 0.000 0.794 46 K CB 1.307 33.828 32.500 0.034 0.000 1.188 46 K HN 0.880 nan 8.250 nan 0.000 0.428 47 N N 3.110 121.849 118.700 0.065 0.000 2.482 47 N HA 0.213 4.954 4.740 0.002 0.000 0.260 47 N C -0.420 175.066 175.510 -0.039 0.000 1.236 47 N CA 0.021 53.108 53.050 0.063 0.000 0.938 47 N CB 0.569 39.121 38.487 0.108 0.000 1.128 47 N HN 0.455 nan 8.380 nan 0.000 0.448 48 I N 0.899 121.441 120.570 -0.047 0.000 2.382 48 I HA 0.215 4.387 4.170 0.002 0.000 0.286 48 I C 0.608 176.772 176.117 0.078 0.000 1.002 48 I CA -0.329 60.949 61.300 -0.037 0.000 1.135 48 I CB 0.756 38.690 38.000 -0.112 0.000 1.288 48 I HN 0.282 nan 8.210 nan 0.000 0.448 49 T N 4.197 118.856 114.554 0.175 0.000 2.908 49 T HA 0.380 4.731 4.350 0.002 0.000 0.290 49 T C 0.615 175.444 174.700 0.214 0.000 1.034 49 T CA -0.376 61.820 62.100 0.159 0.000 1.010 49 T CB 1.163 70.116 68.868 0.143 0.000 1.068 49 T HN 0.354 nan 8.240 nan 0.000 0.481 50 F N 3.391 123.320 119.950 -0.035 0.000 2.293 50 F HA 0.152 4.680 4.527 0.001 0.000 0.300 50 F C 1.782 177.681 175.800 0.165 0.000 1.086 50 F CA 1.237 59.172 58.000 -0.107 0.000 1.375 50 F CB -0.131 38.790 39.000 -0.132 0.000 1.045 50 F HN 0.682 nan 8.300 nan 0.000 0.516 51 N N 1.244 120.031 118.700 0.146 0.000 2.626 51 N HA -0.066 4.676 4.740 0.002 0.000 0.226 51 N C -0.827 174.744 175.510 0.101 0.000 1.376 51 N CA 0.069 53.175 53.050 0.093 0.000 0.894 51 N CB -0.323 38.241 38.487 0.129 0.000 1.218 51 N HN 0.472 nan 8.380 nan 0.000 0.492 52 E N -0.276 120.004 120.200 0.134 0.000 2.187 52 E HA 0.017 4.368 4.350 0.002 0.000 0.268 52 E C -0.156 176.444 176.600 0.001 0.000 0.896 52 E CA -0.621 55.851 56.400 0.120 0.000 0.766 52 E CB 1.755 31.542 29.700 0.146 0.000 1.142 52 E HN 0.109 nan 8.360 nan 0.000 0.408 53 D N 2.011 122.405 120.400 -0.011 0.000 2.158 53 D HA -0.177 4.464 4.640 0.002 0.000 0.197 53 D C 1.645 177.859 176.300 -0.143 0.000 0.995 53 D CA 1.438 55.407 54.000 -0.052 0.000 0.846 53 D CB 0.232 41.029 40.800 -0.006 0.000 0.941 53 D HN 0.327 nan 8.370 nan 0.000 0.456 54 V N -0.554 119.195 119.914 -0.275 0.000 2.370 54 V HA -0.272 3.849 4.120 0.002 0.000 0.252 54 V C 2.231 178.122 176.094 -0.339 0.000 1.068 54 V CA 1.602 63.664 62.300 -0.397 0.000 1.061 54 V CB -1.332 30.096 31.823 -0.658 0.000 0.656 54 V HN 0.175 nan 8.190 nan 0.000 0.455 55 F N 0.708 120.578 119.950 -0.134 0.000 2.546 55 F HA -0.008 4.519 4.527 0.001 0.000 0.298 55 F C 2.396 178.127 175.800 -0.114 0.000 1.120 55 F CA 0.800 58.720 58.000 -0.134 0.000 1.456 55 F CB -0.528 38.312 39.000 -0.266 0.000 1.088 55 F HN 0.180 nan 8.300 nan 0.000 0.572 56 N N 0.199 118.910 118.700 0.019 0.000 2.309 56 N HA -0.075 4.666 4.740 0.002 0.000 0.182 56 N C 1.940 177.484 175.510 0.057 0.000 1.018 56 N CA 1.376 54.447 53.050 0.036 0.000 0.876 56 N CB -0.238 38.252 38.487 0.006 0.000 0.972 56 N HN 0.337 nan 8.380 nan 0.000 0.434 57 G N -2.062 106.749 108.800 0.019 0.000 3.441 57 G HA2 -0.003 3.959 3.960 0.002 0.000 0.263 57 G HA3 -0.003 3.959 3.960 0.002 0.000 0.263 57 G C -0.094 174.780 174.900 -0.043 0.000 1.014 57 G CA -0.087 45.025 45.100 0.020 0.000 0.833 57 G HN 0.272 nan 8.290 nan 0.000 0.514 58 H N -0.225 118.704 119.070 -0.235 0.000 2.490 58 H HA 0.450 5.007 4.556 0.001 0.000 0.230 58 H C -1.526 173.621 175.328 -0.302 0.000 1.417 58 H CA -0.375 55.257 56.048 -0.694 0.000 1.449 58 H CB 0.062 29.399 29.762 -0.709 0.000 1.649 58 H HN 0.038 nan 8.280 nan 0.000 0.519 59 F N 1.375 121.387 119.950 0.102 0.000 2.620 59 F HA 0.415 4.944 4.527 0.002 0.000 0.320 59 F C -2.041 173.810 175.800 0.085 0.000 1.069 59 F CA -2.507 55.498 58.000 0.007 0.000 0.953 59 F CB 1.243 40.182 39.000 -0.102 0.000 1.322 59 F HN 0.251 nan 8.300 nan 0.000 0.479 60 P HA 0.072 nan 4.420 nan 0.000 0.263 60 P C -0.207 177.196 177.300 0.171 0.000 1.195 60 P CA 0.787 64.004 63.100 0.194 0.000 0.762 60 P CB 0.223 32.009 31.700 0.143 0.000 0.799 61 N N 0.155 118.952 118.700 0.162 0.000 2.863 61 N HA -0.221 4.520 4.740 0.002 0.000 0.245 61 N C 0.065 175.640 175.510 0.108 0.000 1.001 61 N CA 1.272 54.386 53.050 0.107 0.000 0.901 61 N CB -0.858 37.667 38.487 0.064 0.000 1.124 61 N HN 0.383 nan 8.380 nan 0.000 0.582 62 K N 0.356 120.862 120.400 0.176 0.000 2.984 62 K HA 0.246 4.568 4.320 0.002 0.000 0.211 62 K C -2.801 173.957 176.600 0.264 0.000 1.174 62 K CA -1.378 55.017 56.287 0.180 0.000 0.978 62 K CB 0.981 33.575 32.500 0.157 0.000 1.212 62 K HN -0.111 nan 8.250 nan 0.000 0.589 63 P HA 0.125 nan 4.420 nan 0.000 0.269 63 P C -0.508 176.971 177.300 0.299 0.000 1.263 63 P CA -0.041 63.206 63.100 0.245 0.000 0.813 63 P CB 0.370 32.038 31.700 -0.054 0.000 0.868 64 I N 5.180 126.051 120.570 0.500 0.000 2.439 64 I HA 0.211 4.382 4.170 0.002 0.000 0.283 64 I C 0.276 176.746 176.117 0.587 0.000 1.023 64 I CA -1.091 60.495 61.300 0.476 0.000 1.100 64 I CB 0.929 39.155 38.000 0.378 0.000 1.238 64 I HN 0.203 nan 8.210 nan 0.000 0.445 65 F N 8.969 129.179 119.950 0.433 0.000 2.571 65 F HA 0.207 4.734 4.527 0.001 0.000 0.384 65 F C -1.745 174.030 175.800 -0.042 0.000 1.058 65 F CA -1.303 56.788 58.000 0.153 0.000 1.200 65 F CB 0.339 39.448 39.000 0.181 0.000 1.077 65 F HN 0.287 nan 8.300 nan 0.000 0.558 66 P HA 0.033 nan 4.420 nan 0.000 0.261 66 P C 0.654 177.659 177.300 -0.491 0.000 1.183 66 P CA 0.584 63.192 63.100 -0.820 0.000 0.761 66 P CB 0.717 31.766 31.700 -1.085 0.000 0.785 67 G N 2.832 111.394 108.800 -0.396 0.000 2.442 67 G HA2 -0.245 3.716 3.960 0.002 0.000 0.219 67 G HA3 -0.245 3.716 3.960 0.002 0.000 0.219 67 G C 1.305 176.175 174.900 -0.050 0.000 1.141 67 G CA 1.035 45.882 45.100 -0.422 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.554 68 V N -1.098 118.723 119.914 -0.156 0.000 2.626 68 V HA 0.075 4.196 4.120 0.002 0.000 0.252 68 V C 2.542 178.582 176.094 -0.091 0.000 1.067 68 V CA 1.193 63.461 62.300 -0.053 0.000 1.081 68 V CB -0.435 31.322 31.823 -0.110 0.000 0.686 68 V HN 0.327 nan 8.190 nan 0.000 0.468 69 L N -0.656 120.431 121.223 -0.226 0.000 2.341 69 L HA 0.117 4.458 4.340 0.002 0.000 0.214 69 L C 2.505 179.427 176.870 0.085 0.000 1.115 69 L CA 1.051 55.763 54.840 -0.215 0.000 0.820 69 L CB -0.318 41.371 42.059 -0.616 0.000 0.944 69 L HN 0.280 nan 8.230 nan 0.000 0.452 70 I N -0.801 119.898 120.570 0.214 0.000 2.286 70 I HA -0.212 3.959 4.170 0.002 0.000 0.245 70 I C 2.404 178.680 176.117 0.264 0.000 1.104 70 I CA 0.838 62.393 61.300 0.425 0.000 1.397 70 I CB -0.164 38.112 38.000 0.461 0.000 1.072 70 I HN -0.008 nan 8.210 nan 0.000 0.417 71 V N 0.852 120.863 119.914 0.163 0.000 2.407 71 V HA -0.265 3.857 4.120 0.002 0.000 0.248 71 V C 2.503 178.529 176.094 -0.114 0.000 1.055 71 V CA 2.065 64.382 62.300 0.029 0.000 1.049 71 V CB -0.623 31.221 31.823 0.035 0.000 0.662 71 V HN 0.434 nan 8.190 nan 0.000 0.455 72 E N 1.145 121.281 120.200 -0.106 0.000 2.106 72 E HA -0.113 4.239 4.350 0.002 0.000 0.192 72 E C 2.201 178.636 176.600 -0.276 0.000 0.984 72 E CA 1.628 57.912 56.400 -0.193 0.000 0.806 72 E CB -0.741 28.884 29.700 -0.125 0.000 0.750 72 E HN 0.452 nan 8.360 nan 0.000 0.458 73 G N 0.348 109.006 108.800 -0.236 0.000 2.418 73 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 73 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 73 G C 1.631 175.896 174.900 -1.058 0.000 1.158 73 G CA 1.088 45.830 45.100 -0.596 0.000 0.771 73 G HN 0.261 nan 8.290 nan 0.000 0.545 74 M N 0.851 120.027 119.600 -0.707 0.000 2.086 74 M HA -0.015 4.466 4.480 0.002 0.000 0.261 74 M C 3.070 179.166 176.300 -0.340 0.000 1.067 74 M CA 1.441 56.480 55.300 -0.436 0.000 1.116 74 M CB -0.296 32.246 32.600 -0.096 0.000 1.348 74 M HN 0.306 nan 8.290 nan 0.000 0.407 75 A N 0.026 122.599 122.820 -0.411 0.000 1.908 75 A HA -0.236 4.085 4.320 0.002 0.000 0.218 75 A C 1.998 179.424 177.584 -0.264 0.000 1.181 75 A CA 1.769 53.444 52.037 -0.603 0.000 0.627 75 A CB -0.783 17.535 19.000 -1.136 0.000 0.818 75 A HN 0.567 nan 8.150 nan 0.000 0.445 76 Q N -0.430 119.173 119.800 -0.328 0.000 2.170 76 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 76 Q C 2.424 178.330 176.000 -0.156 0.000 0.976 76 Q CA 1.624 57.270 55.803 -0.262 0.000 0.858 76 Q CB -0.132 28.351 28.738 -0.425 0.000 0.907 76 Q HN 0.676 nan 8.270 nan 0.000 0.433 77 S N 0.023 115.579 115.700 -0.239 0.000 2.368 77 S HA -0.102 4.370 4.470 0.002 0.000 0.224 77 S C 1.891 176.501 174.600 0.016 0.000 1.029 77 S CA 1.027 59.148 58.200 -0.132 0.000 0.988 77 S CB -0.452 62.639 63.200 -0.182 0.000 0.838 77 S HN 0.628 nan 8.310 nan 0.000 0.462 78 G N 1.389 110.216 108.800 0.045 0.000 2.418 78 G HA2 -0.070 3.892 3.960 0.002 0.000 0.217 78 G HA3 -0.070 3.892 3.960 0.002 0.000 0.217 78 G C 1.458 176.401 174.900 0.071 0.000 1.158 78 G CA 0.911 46.081 45.100 0.118 0.000 0.771 78 G HN 0.557 nan 8.290 nan 0.000 0.545 79 G N 0.176 109.062 108.800 0.144 0.000 2.422 79 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 79 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 79 G C 1.613 176.520 174.900 0.012 0.000 1.146 79 G CA 0.847 45.972 45.100 0.042 0.000 0.769 79 G HN 0.379 nan 8.290 nan 0.000 0.547 80 F N 0.498 120.395 119.950 -0.087 0.000 2.146 80 F HA 0.066 4.594 4.527 0.002 0.000 0.298 80 F C 2.301 178.047 175.800 -0.089 0.000 1.096 80 F CA 1.052 58.998 58.000 -0.089 0.000 1.275 80 F CB -0.103 38.819 39.000 -0.130 0.000 1.008 80 F HN 0.118 nan 8.300 nan 0.000 0.480 81 L N 0.894 122.192 121.223 0.125 0.000 1.989 81 L HA -0.089 4.252 4.340 0.002 0.000 0.211 81 L C 2.485 179.193 176.870 -0.270 0.000 1.071 81 L CA 2.222 57.066 54.840 0.007 0.000 0.749 81 L CB -1.525 40.559 42.059 0.042 0.000 0.890 81 L HN 0.153 nan 8.230 nan 0.000 0.431 82 A N -0.743 121.767 122.820 -0.517 0.000 1.859 82 A HA -0.308 4.013 4.320 0.002 0.000 0.217 82 A C 2.325 179.403 177.584 -0.842 0.000 1.198 82 A CA 2.170 53.439 52.037 -1.279 0.000 0.629 82 A CB -1.446 16.643 19.000 -1.517 0.000 0.830 82 A HN 0.571 nan 8.150 nan 0.000 0.446 83 F N 1.885 121.505 119.950 -0.549 0.000 2.043 83 F HA -0.263 4.265 4.527 0.003 0.000 0.297 83 F C 2.820 178.472 175.800 -0.246 0.000 1.121 83 F CA 2.960 60.788 58.000 -0.286 0.000 1.199 83 F CB -0.750 38.097 39.000 -0.256 0.000 0.968 83 F HN 0.361 nan 8.300 nan 0.000 0.478 84 T N -2.660 111.753 114.554 -0.237 0.000 2.849 84 T HA -0.171 4.180 4.350 0.002 0.000 0.270 84 T C 2.107 176.675 174.700 -0.221 0.000 1.066 84 T CA 1.460 63.417 62.100 -0.239 0.000 1.130 84 T CB -0.880 67.812 68.868 -0.293 0.000 0.864 84 T HN 0.279 nan 8.240 nan 0.000 0.481 85 S N 1.193 116.740 115.700 -0.254 0.000 2.383 85 S HA 0.073 4.544 4.470 0.002 0.000 0.227 85 S C 1.848 176.303 174.600 -0.242 0.000 1.026 85 S CA 0.678 58.789 58.200 -0.148 0.000 0.981 85 S CB -0.317 62.866 63.200 -0.028 0.000 0.818 85 S HN 0.259 nan 8.310 nan 0.000 0.472 86 L N -0.662 120.260 121.223 -0.501 0.000 2.095 86 L HA 0.121 4.462 4.340 0.002 0.000 0.204 86 L C 1.396 177.618 176.870 -1.080 0.000 1.080 86 L CA 1.359 55.652 54.840 -0.913 0.000 0.759 86 L CB -1.093 40.019 42.059 -1.580 0.000 0.914 86 L HN 0.522 nan 8.230 nan 0.000 0.439 87 W N -0.919 120.084 121.300 -0.496 0.000 2.324 87 W HA 0.455 5.116 4.660 0.002 0.000 0.316 87 W C 1.073 177.449 176.519 -0.239 0.000 0.927 87 W CA 0.477 57.590 57.345 -0.388 0.000 1.438 87 W CB -0.104 29.037 29.460 -0.531 0.000 1.085 87 W HN 0.208 nan 8.180 nan 0.000 0.532 88 G N 2.137 110.906 108.800 -0.052 0.000 2.645 88 G HA2 -0.345 3.616 3.960 0.002 0.000 0.246 88 G HA3 -0.345 3.616 3.960 0.002 0.000 0.246 88 G C -0.841 174.176 174.900 0.194 0.000 1.322 88 G CA -0.303 44.850 45.100 0.089 0.000 0.898 88 G HN 0.085 nan 8.290 nan 0.000 0.573 89 F N 2.829 122.871 119.950 0.154 0.000 2.566 89 F HA 0.501 5.029 4.527 0.001 0.000 0.349 89 F C 0.298 176.214 175.800 0.194 0.000 1.245 89 F CA -0.332 57.781 58.000 0.188 0.000 1.169 89 F CB 0.295 39.475 39.000 0.301 0.000 1.470 89 F HN 0.342 nan 8.300 nan 0.000 0.634 90 D N 7.718 128.038 120.400 -0.134 0.000 2.404 90 D HA 0.261 4.902 4.640 0.002 0.000 0.267 90 D C -2.112 174.049 176.300 -0.233 0.000 1.194 90 D CA -1.925 51.999 54.000 -0.126 0.000 0.910 90 D CB 1.763 42.596 40.800 0.055 0.000 1.090 90 D HN 0.187 nan 8.370 nan 0.000 0.511 91 P HA -0.135 nan 4.420 nan 0.000 0.216 91 P C 1.217 178.384 177.300 -0.221 0.000 1.150 91 P CA 0.883 63.769 63.100 -0.357 0.000 0.837 91 P CB 0.561 32.081 31.700 -0.300 0.000 0.786 92 E N -0.366 119.739 120.200 -0.159 0.000 2.051 92 E HA -0.166 4.185 4.350 0.002 0.000 0.192 92 E C 1.901 178.412 176.600 -0.149 0.000 0.991 92 E CA 1.071 57.395 56.400 -0.126 0.000 0.799 92 E CB -0.438 29.208 29.700 -0.090 0.000 0.748 92 E HN 0.154 nan 8.360 nan 0.000 0.449 93 I N 0.745 121.224 120.570 -0.150 0.000 2.439 93 I HA -0.191 3.980 4.170 0.002 0.000 0.251 93 I C 2.550 178.559 176.117 -0.180 0.000 1.139 93 I CA 0.701 61.868 61.300 -0.221 0.000 1.438 93 I CB -0.324 37.460 38.000 -0.359 0.000 1.085 93 I HN 0.160 nan 8.210 nan 0.000 0.427 94 A N 1.228 123.948 122.820 -0.166 0.000 1.940 94 A HA -0.244 4.077 4.320 0.002 0.000 0.219 94 A C 2.251 179.626 177.584 -0.347 0.000 1.176 94 A CA 1.684 53.410 52.037 -0.518 0.000 0.631 94 A CB -0.486 18.028 19.000 -0.810 0.000 0.814 94 A HN 0.360 nan 8.150 nan 0.000 0.446 95 K N -0.603 119.647 120.400 -0.249 0.000 2.280 95 K HA -0.092 4.230 4.320 0.002 0.000 0.202 95 K C 1.565 178.064 176.600 -0.169 0.000 1.047 95 K CA 1.531 57.705 56.287 -0.189 0.000 0.942 95 K CB -0.249 32.163 32.500 -0.147 0.000 0.739 95 K HN 0.725 nan 8.250 nan 0.000 0.457 96 T N -1.578 112.866 114.554 -0.184 0.000 3.105 96 T HA 0.165 4.516 4.350 0.002 0.000 0.253 96 T C 0.282 174.879 174.700 -0.172 0.000 1.047 96 T CA -0.431 61.569 62.100 -0.167 0.000 0.944 96 T CB 0.271 69.035 68.868 -0.173 0.000 1.016 96 T HN -0.199 nan 8.240 nan 0.000 0.544 97 K N 1.730 122.024 120.400 -0.178 0.000 2.350 97 K HA 0.748 5.069 4.320 0.002 0.000 0.241 97 K C -0.407 176.099 176.600 -0.157 0.000 0.994 97 K CA -1.030 55.174 56.287 -0.138 0.000 0.839 97 K CB 2.541 35.014 32.500 -0.046 0.000 1.244 97 K HN 0.517 nan 8.250 nan 0.000 0.443 98 I N -2.752 117.714 120.570 -0.172 0.000 2.827 98 I HA 0.450 4.622 4.170 0.002 0.000 0.298 98 I C -1.192 174.768 176.117 -0.262 0.000 1.235 98 I CA -1.111 60.035 61.300 -0.256 0.000 1.021 98 I CB 2.326 40.070 38.000 -0.426 0.000 1.259 98 I HN 0.088 nan 8.210 nan 0.000 0.427 99 V N 5.690 125.479 119.914 -0.209 0.000 2.304 99 V HA 0.348 4.469 4.120 0.002 0.000 0.278 99 V C -0.886 175.118 176.094 -0.150 0.000 1.018 99 V CA -0.349 61.836 62.300 -0.191 0.000 0.814 99 V CB 0.524 32.245 31.823 -0.171 0.000 1.021 99 V HN 0.531 nan 8.190 nan 0.000 0.440 100 Y N 3.917 124.163 120.300 -0.090 0.000 2.402 100 Y HA 0.388 4.940 4.550 0.002 0.000 0.333 100 Y C 0.144 175.970 175.900 -0.123 0.000 1.076 100 Y CA -0.585 57.495 58.100 -0.035 0.000 1.299 100 Y CB 0.388 38.844 38.460 -0.007 0.000 1.197 100 Y HN 0.493 nan 8.280 nan 0.000 0.517 101 F N 4.112 124.182 119.950 0.199 0.000 2.404 101 F HA 0.202 4.730 4.527 0.002 0.000 0.358 101 F C 1.080 176.943 175.800 0.104 0.000 1.120 101 F CA -0.104 57.972 58.000 0.127 0.000 1.144 101 F CB 0.970 40.023 39.000 0.088 0.000 1.133 101 F HN 0.581 nan 8.300 nan 0.000 0.495 102 M N 1.093 120.810 119.600 0.194 0.000 2.325 102 M HA 0.056 4.537 4.480 0.002 0.000 0.265 102 M C 0.562 176.942 176.300 0.133 0.000 1.094 102 M CA 0.767 56.143 55.300 0.126 0.000 1.161 102 M CB 0.041 32.686 32.600 0.075 0.000 1.358 102 M HN 0.614 nan 8.290 nan 0.000 0.446 103 T N -1.521 113.136 114.554 0.172 0.000 2.841 103 T HA 0.749 5.100 4.350 0.002 0.000 0.296 103 T C -0.797 173.993 174.700 0.151 0.000 1.166 103 T CA -0.881 61.300 62.100 0.134 0.000 1.007 103 T CB 2.344 71.269 68.868 0.096 0.000 1.253 103 T HN 0.078 nan 8.240 nan 0.000 0.511 104 I N 0.800 121.427 120.570 0.094 0.000 2.607 104 I HA 0.532 4.703 4.170 0.002 0.000 0.290 104 I C -1.259 174.886 176.117 0.047 0.000 1.129 104 I CA -0.706 60.634 61.300 0.065 0.000 1.042 104 I CB 2.279 40.300 38.000 0.036 0.000 1.242 104 I HN 0.717 nan 8.210 nan 0.000 0.421 105 D N 5.196 125.617 120.400 0.035 0.000 2.596 105 D HA 0.281 4.923 4.640 0.002 0.000 0.262 105 D C -0.766 175.535 176.300 0.002 0.000 1.210 105 D CA -0.517 53.497 54.000 0.023 0.000 0.873 105 D CB 2.227 43.046 40.800 0.032 0.000 1.408 105 D HN 0.348 nan 8.370 nan 0.000 0.441 106 K N -0.205 120.193 120.400 -0.003 0.000 3.071 106 K HA -0.160 4.161 4.320 0.002 0.000 0.262 106 K C -0.149 176.414 176.600 -0.061 0.000 0.977 106 K CA 0.300 56.575 56.287 -0.020 0.000 0.721 106 K CB -2.235 30.259 32.500 -0.009 0.000 1.293 106 K HN 0.354 nan 8.250 nan 0.000 0.475 107 V N -0.611 119.248 119.914 -0.092 0.000 2.439 107 V HA 0.522 4.643 4.120 0.002 0.000 0.282 107 V C 0.038 175.957 176.094 -0.292 0.000 1.039 107 V CA -0.396 61.771 62.300 -0.221 0.000 0.913 107 V CB 1.061 32.736 31.823 -0.247 0.000 0.983 107 V HN 0.351 nan 8.190 nan 0.000 0.460 108 K N 5.854 126.009 120.400 -0.408 0.000 2.468 108 K HA 0.558 4.880 4.320 0.002 0.000 0.252 108 K C -1.790 174.549 176.600 -0.435 0.000 0.932 108 K CA -0.301 55.809 56.287 -0.296 0.000 0.794 108 K CB 2.435 34.872 32.500 -0.105 0.000 1.241 108 K HN 0.639 nan 8.250 nan 0.000 0.428 109 F N 1.899 121.880 119.950 0.052 0.000 2.426 109 F HA 0.429 4.957 4.527 0.002 0.000 0.348 109 F C 1.330 177.163 175.800 0.056 0.000 1.124 109 F CA -0.682 57.355 58.000 0.062 0.000 1.008 109 F CB 1.517 40.561 39.000 0.073 0.000 1.139 109 F HN 0.393 nan 8.300 nan 0.000 0.452 110 R N 2.182 122.796 120.500 0.189 0.000 2.167 110 R HA 0.415 4.756 4.340 0.002 0.000 0.201 110 R C -0.225 176.151 176.300 0.126 0.000 1.024 110 R CA 0.518 56.693 56.100 0.126 0.000 1.053 110 R CB 0.596 30.940 30.300 0.073 0.000 0.987 110 R HN 0.470 nan 8.270 nan 0.000 0.493 111 I N 2.603 123.259 120.570 0.143 0.000 2.569 111 I HA 0.295 4.466 4.170 0.002 0.000 0.290 111 I C -2.386 173.820 176.117 0.148 0.000 1.088 111 I CA -2.705 58.667 61.300 0.121 0.000 1.047 111 I CB 2.532 40.584 38.000 0.087 0.000 1.237 111 I HN -0.125 nan 8.210 nan 0.000 0.421 112 P HA 0.096 nan 4.420 nan 0.000 0.269 112 P C -0.747 176.648 177.300 0.159 0.000 1.215 112 P CA -0.083 63.109 63.100 0.153 0.000 0.780 112 P CB 1.205 32.986 31.700 0.135 0.000 0.898 113 V N 2.528 122.567 119.914 0.208 0.000 2.483 113 V HA 0.533 4.655 4.120 0.002 0.000 0.295 113 V C 0.786 177.027 176.094 0.245 0.000 1.035 113 V CA -0.113 62.309 62.300 0.203 0.000 0.896 113 V CB 1.447 33.418 31.823 0.246 0.000 0.986 113 V HN 0.908 nan 8.190 nan 0.000 0.447 114 T N 2.858 117.505 114.554 0.155 0.000 2.865 114 T HA 0.630 4.982 4.350 0.002 0.000 0.294 114 T C -3.171 171.550 174.700 0.035 0.000 1.119 114 T CA -2.554 59.619 62.100 0.122 0.000 1.007 114 T CB 2.105 71.012 68.868 0.065 0.000 1.225 114 T HN 0.327 nan 8.240 nan 0.000 0.515 115 P HA 0.315 nan 4.420 nan 0.000 0.262 115 P C 1.062 178.346 177.300 -0.026 0.000 1.182 115 P CA 1.617 64.665 63.100 -0.086 0.000 0.761 115 P CB 0.147 31.751 31.700 -0.159 0.000 0.795 116 G N 1.966 110.763 108.800 -0.004 0.000 2.218 116 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 116 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 116 G C -0.128 174.763 174.900 -0.014 0.000 0.994 116 G CA -0.426 44.670 45.100 -0.007 0.000 0.637 116 G HN 0.486 nan 8.290 nan 0.000 0.505 117 D N 0.210 120.600 120.400 -0.018 0.000 2.304 117 D HA 0.501 5.142 4.640 0.002 0.000 0.247 117 D C 0.604 176.870 176.300 -0.057 0.000 1.089 117 D CA -0.223 53.757 54.000 -0.034 0.000 0.910 117 D CB 1.066 41.851 40.800 -0.025 0.000 1.199 117 D HN 0.346 nan 8.370 nan 0.000 0.426 118 R N 2.546 123.001 120.500 -0.076 0.000 2.280 118 R HA 0.248 4.589 4.340 0.002 0.000 0.326 118 R C -0.854 175.372 176.300 -0.124 0.000 1.080 118 R CA -0.778 55.263 56.100 -0.098 0.000 1.002 118 R CB -0.047 30.143 30.300 -0.185 0.000 1.136 118 R HN 0.212 nan 8.270 nan 0.000 0.509 119 L N 3.820 124.952 121.223 -0.151 0.000 2.407 119 L HA 0.175 4.516 4.340 0.002 0.000 0.282 119 L C -0.313 176.320 176.870 -0.394 0.000 1.110 119 L CA 0.630 55.310 54.840 -0.266 0.000 0.863 119 L CB 0.733 42.579 42.059 -0.354 0.000 1.207 119 L HN 0.577 nan 8.230 nan 0.000 0.454 120 E N 4.469 124.507 120.200 -0.271 0.000 2.134 120 E HA 0.207 4.558 4.350 0.002 0.000 0.278 120 E C -1.386 175.105 176.600 -0.181 0.000 0.959 120 E CA -0.645 55.634 56.400 -0.202 0.000 0.783 120 E CB 0.571 30.249 29.700 -0.037 0.000 1.095 120 E HN 0.567 nan 8.360 nan 0.000 0.399 121 Y N 2.905 123.217 120.300 0.019 0.000 2.313 121 Y HA 0.225 4.776 4.550 0.001 0.000 0.332 121 Y C 0.267 176.101 175.900 -0.109 0.000 1.071 121 Y CA -0.558 57.551 58.100 0.015 0.000 1.169 121 Y CB 0.964 39.419 38.460 -0.009 0.000 1.192 121 Y HN 0.418 nan 8.280 nan 0.000 0.487 122 H N 5.357 124.535 119.070 0.181 0.000 2.887 122 H HA 0.425 4.982 4.556 0.002 0.000 0.300 122 H C -1.227 174.166 175.328 0.108 0.000 1.038 122 H CA -0.483 55.635 56.048 0.116 0.000 1.352 122 H CB 1.180 30.987 29.762 0.075 0.000 1.473 122 H HN 0.565 nan 8.280 nan 0.000 0.503 123 L N 2.767 124.092 121.223 0.170 0.000 2.354 123 L HA 0.381 4.723 4.340 0.002 0.000 0.264 123 L C -0.064 176.884 176.870 0.130 0.000 1.008 123 L CA -0.654 54.270 54.840 0.140 0.000 0.819 123 L CB 2.555 44.682 42.059 0.113 0.000 1.339 123 L HN 0.633 nan 8.230 nan 0.000 0.420 124 E N 0.637 120.913 120.200 0.127 0.000 2.383 124 E HA 0.571 4.922 4.350 0.002 0.000 0.275 124 E C -1.587 175.097 176.600 0.139 0.000 0.918 124 E CA -0.983 55.493 56.400 0.125 0.000 0.764 124 E CB 2.157 31.921 29.700 0.108 0.000 1.252 124 E HN 0.177 nan 8.360 nan 0.000 0.449 125 V N 3.481 123.488 119.914 0.156 0.000 2.470 125 V HA 0.027 4.148 4.120 0.002 0.000 0.276 125 V C 1.060 177.225 176.094 0.119 0.000 1.040 125 V CA 0.057 62.466 62.300 0.182 0.000 1.008 125 V CB 0.441 32.395 31.823 0.218 0.000 0.990 125 V HN 0.723 nan 8.190 nan 0.000 0.477 126 L N 3.570 124.860 121.223 0.111 0.000 2.354 126 L HA 0.323 4.665 4.340 0.002 0.000 0.212 126 L C 0.912 177.810 176.870 0.047 0.000 1.091 126 L CA 0.650 55.534 54.840 0.073 0.000 0.828 126 L CB 0.145 42.248 42.059 0.074 0.000 0.973 126 L HN 0.646 nan 8.230 nan 0.000 0.461 127 K N -0.513 119.915 120.400 0.047 0.000 2.610 127 K HA 0.196 4.517 4.320 0.002 0.000 0.267 127 K C -1.681 174.901 176.600 -0.031 0.000 0.943 127 K CA -0.604 55.683 56.287 -0.001 0.000 0.862 127 K CB 1.555 34.056 32.500 0.001 0.000 1.376 127 K HN -0.034 nan 8.250 nan 0.000 0.412 128 H N 3.615 122.510 119.070 -0.290 0.000 3.172 128 H HA 0.331 4.888 4.556 0.002 0.000 0.322 128 H C -1.459 173.607 175.328 -0.437 0.000 1.003 128 H CA -0.857 54.844 56.048 -0.578 0.000 1.466 128 H CB 0.993 30.145 29.762 -1.015 0.000 1.673 128 H HN 0.286 nan 8.280 nan 0.000 0.512 129 K N 4.056 124.298 120.400 -0.263 0.000 2.535 129 K HA 0.313 4.634 4.320 0.002 0.000 0.253 129 K C 0.692 177.179 176.600 -0.190 0.000 0.953 129 K CA 0.228 56.346 56.287 -0.281 0.000 0.863 129 K CB 1.619 34.030 32.500 -0.148 0.000 1.111 129 K HN 1.030 nan 8.250 nan 0.000 0.431 130 G N 3.268 111.912 108.800 -0.261 0.000 2.561 130 G HA2 -0.343 3.619 3.960 0.002 0.000 0.289 130 G HA3 -0.343 3.619 3.960 0.002 0.000 0.289 130 G C 0.698 175.641 174.900 0.071 0.000 1.169 130 G CA 0.206 45.253 45.100 -0.087 0.000 0.980 130 G HN 0.476 nan 8.290 nan 0.000 0.550 131 M N 0.554 120.225 119.600 0.119 0.000 2.561 131 M HA 0.315 4.796 4.480 0.002 0.000 0.238 131 M C 0.904 177.365 176.300 0.268 0.000 1.131 131 M CA 0.565 56.000 55.300 0.225 0.000 1.046 131 M CB -0.431 32.276 32.600 0.179 0.000 1.532 131 M HN 0.303 nan 8.290 nan 0.000 0.497 132 I N 0.078 120.744 120.570 0.161 0.000 2.325 132 I HA 0.154 4.325 4.170 0.002 0.000 0.291 132 I C -1.035 175.147 176.117 0.108 0.000 1.019 132 I CA -0.437 60.953 61.300 0.149 0.000 1.302 132 I CB 0.141 38.184 38.000 0.072 0.000 1.401 132 I HN 0.190 nan 8.210 nan 0.000 0.485 133 W N 5.226 126.517 121.300 -0.015 0.000 2.532 133 W HA 0.488 5.150 4.660 0.003 0.000 0.321 133 W C 0.214 176.729 176.519 -0.008 0.000 1.037 133 W CA -0.540 56.778 57.345 -0.044 0.000 1.220 133 W CB 1.096 30.462 29.460 -0.157 0.000 1.361 133 W HN 0.414 nan 8.180 nan 0.000 0.468 134 Q N 2.715 122.638 119.800 0.206 0.000 2.325 134 Q HA 0.640 4.981 4.340 0.002 0.000 0.262 134 Q C -1.504 174.609 176.000 0.189 0.000 0.968 134 Q CA -0.378 55.526 55.803 0.169 0.000 0.877 134 Q CB 1.674 30.476 28.738 0.107 0.000 1.253 134 Q HN 0.431 nan 8.270 nan 0.000 0.448 135 V N 2.920 122.957 119.914 0.204 0.000 2.715 135 V HA 0.944 5.066 4.120 0.002 0.000 0.310 135 V C -0.086 176.096 176.094 0.146 0.000 1.054 135 V CA -0.137 62.277 62.300 0.190 0.000 0.928 135 V CB 2.108 34.066 31.823 0.224 0.000 1.007 135 V HN 0.899 nan 8.190 nan 0.000 0.437 136 G N 1.520 110.393 108.800 0.120 0.000 2.704 136 G HA2 0.808 4.769 3.960 0.002 0.000 0.293 136 G HA3 0.808 4.769 3.960 0.002 0.000 0.293 136 G C -0.532 174.423 174.900 0.091 0.000 1.421 136 G CA 0.138 45.292 45.100 0.092 0.000 0.870 136 G HN 1.361 nan 8.290 nan 0.000 0.492 137 G N -1.074 107.773 108.800 0.078 0.000 2.399 137 G HA2 0.754 4.715 3.960 0.002 0.000 0.256 137 G HA3 0.754 4.715 3.960 0.002 0.000 0.256 137 G C -0.431 174.518 174.900 0.082 0.000 1.236 137 G CA 1.051 46.207 45.100 0.094 0.000 0.914 137 G HN 1.847 nan 8.290 nan 0.000 0.482 138 T N -2.472 112.155 114.554 0.122 0.000 2.865 138 T HA 0.875 5.226 4.350 0.002 0.000 0.294 138 T C -0.516 174.292 174.700 0.181 0.000 1.119 138 T CA 0.152 62.312 62.100 0.100 0.000 1.007 138 T CB 1.729 70.617 68.868 0.034 0.000 1.225 138 T HN 2.171 nan 8.240 nan 0.000 0.515 139 A N 0.953 123.859 122.820 0.143 0.000 2.318 139 A HA 0.749 5.070 4.320 0.002 0.000 0.317 139 A C -0.502 177.138 177.584 0.093 0.000 1.159 139 A CA -0.756 51.376 52.037 0.158 0.000 0.799 139 A CB 1.090 20.197 19.000 0.178 0.000 1.194 139 A HN 0.794 nan 8.150 nan 0.000 0.479 140 Q N 0.429 120.281 119.800 0.087 0.000 2.433 140 Q HA 0.714 5.055 4.340 0.002 0.000 0.279 140 Q C -1.428 174.573 176.000 0.002 0.000 1.105 140 Q CA -0.935 54.891 55.803 0.038 0.000 0.815 140 Q CB 2.985 31.734 28.738 0.018 0.000 1.403 140 Q HN 0.481 nan 8.270 nan 0.000 0.435 141 V N 1.737 121.647 119.914 -0.007 0.000 2.524 141 V HA 0.135 4.256 4.120 0.002 0.000 0.297 141 V C -0.703 175.376 176.094 -0.023 0.000 1.035 141 V CA -0.548 61.738 62.300 -0.024 0.000 0.867 141 V CB 1.584 33.401 31.823 -0.010 0.000 1.004 141 V HN 0.951 nan 8.190 nan 0.000 0.426 142 D N 4.292 124.670 120.400 -0.038 0.000 2.689 142 D HA -0.158 4.483 4.640 0.002 0.000 0.237 142 D C 1.319 177.603 176.300 -0.027 0.000 1.148 142 D CA 2.196 56.175 54.000 -0.035 0.000 0.656 142 D CB -0.960 39.823 40.800 -0.029 0.000 1.050 142 D HN 1.554 nan 8.370 nan 0.000 0.426 143 G N -0.394 108.390 108.800 -0.027 0.000 2.245 143 G HA2 -0.376 3.585 3.960 0.002 0.000 0.264 143 G HA3 -0.376 3.585 3.960 0.002 0.000 0.264 143 G C 0.380 175.256 174.900 -0.039 0.000 0.985 143 G CA 0.719 45.799 45.100 -0.034 0.000 0.625 143 G HN 0.614 nan 8.290 nan 0.000 0.536 144 K N 0.493 120.878 120.400 -0.026 0.000 2.156 144 K HA 0.584 4.905 4.320 0.002 0.000 0.271 144 K C 0.264 176.855 176.600 -0.014 0.000 0.995 144 K CA -0.848 55.428 56.287 -0.018 0.000 0.890 144 K CB 2.669 35.167 32.500 -0.003 0.000 1.073 144 K HN 0.012 nan 8.250 nan 0.000 0.454 145 V N 3.836 123.740 119.914 -0.017 0.000 2.450 145 V HA -0.059 4.062 4.120 0.002 0.000 0.281 145 V C 1.038 177.147 176.094 0.025 0.000 1.019 145 V CA 0.262 62.558 62.300 -0.007 0.000 1.062 145 V CB 0.918 32.731 31.823 -0.016 0.000 0.979 145 V HN 0.678 nan 8.190 nan 0.000 0.477 146 V N 4.298 124.241 119.914 0.047 0.000 3.125 146 V HA 0.468 4.590 4.120 0.002 0.000 0.249 146 V C 0.747 176.912 176.094 0.117 0.000 1.113 146 V CA 1.282 63.636 62.300 0.090 0.000 1.106 146 V CB 0.453 32.337 31.823 0.102 0.000 0.768 146 V HN 0.970 nan 8.190 nan 0.000 0.468 147 A N 0.340 123.201 122.820 0.069 0.000 2.601 147 A HA 0.750 5.072 4.320 0.002 0.000 0.291 147 A C -1.343 176.213 177.584 -0.046 0.000 1.075 147 A CA -0.556 51.472 52.037 -0.015 0.000 0.671 147 A CB 1.423 20.438 19.000 0.025 0.000 1.277 147 A HN 0.285 nan 8.150 nan 0.000 0.417 148 E N -0.112 120.007 120.200 -0.136 0.000 2.390 148 E HA 0.816 5.167 4.350 0.002 0.000 0.277 148 E C -0.732 175.796 176.600 -0.120 0.000 0.939 148 E CA -0.682 55.670 56.400 -0.079 0.000 0.769 148 E CB 2.172 31.839 29.700 -0.054 0.000 1.251 148 E HN 2.096 nan 8.360 nan 0.000 0.450 149 A N 1.626 124.414 122.820 -0.054 0.000 2.583 149 A HA 0.486 4.807 4.320 0.002 0.000 0.292 149 A C -1.651 175.935 177.584 0.003 0.000 1.045 149 A CA -0.905 51.102 52.037 -0.050 0.000 0.672 149 A CB 1.578 20.535 19.000 -0.073 0.000 1.283 149 A HN 0.624 nan 8.150 nan 0.000 0.419 150 E N 0.003 120.213 120.200 0.017 0.000 2.212 150 E HA 0.687 5.039 4.350 0.002 0.000 0.268 150 E C -1.667 174.981 176.600 0.080 0.000 0.902 150 E CA -0.704 55.729 56.400 0.055 0.000 0.779 150 E CB 2.210 31.942 29.700 0.052 0.000 1.172 150 E HN 0.429 nan 8.360 nan 0.000 0.409 151 L N 1.557 122.864 121.223 0.140 0.000 2.434 151 L HA 0.494 4.836 4.340 0.002 0.000 0.260 151 L C -0.648 176.398 176.870 0.294 0.000 0.983 151 L CA -0.635 54.346 54.840 0.235 0.000 0.820 151 L CB 1.916 44.135 42.059 0.267 0.000 1.361 151 L HN 0.353 nan 8.230 nan 0.000 0.410 152 K N 1.443 122.024 120.400 0.301 0.000 2.426 152 K HA 0.941 5.262 4.320 0.002 0.000 0.254 152 K C -1.472 175.188 176.600 0.099 0.000 0.936 152 K CA -0.388 56.012 56.287 0.189 0.000 0.801 152 K CB 2.006 34.586 32.500 0.133 0.000 1.139 152 K HN 0.809 nan 8.250 nan 0.000 0.424 153 A N 3.997 126.764 122.820 -0.090 0.000 2.479 153 A HA 0.729 5.051 4.320 0.002 0.000 0.296 153 A C -1.435 176.111 177.584 -0.064 0.000 1.121 153 A CA -0.968 50.862 52.037 -0.345 0.000 0.743 153 A CB 1.680 20.009 19.000 -1.117 0.000 1.323 153 A HN 0.808 nan 8.150 nan 0.000 0.415 154 M N 1.904 121.494 119.600 -0.017 0.000 2.393 154 M HA 0.541 5.022 4.480 0.002 0.000 0.316 154 M C -1.682 174.678 176.300 0.101 0.000 1.087 154 M CA -0.738 54.634 55.300 0.120 0.000 0.937 154 M CB 0.966 33.674 32.600 0.180 0.000 1.668 154 M HN 0.546 nan 8.290 nan 0.000 0.438 155 I N 3.798 124.457 120.570 0.147 0.000 2.428 155 I HA 0.693 4.865 4.170 0.002 0.000 0.289 155 I C 0.163 176.354 176.117 0.124 0.000 1.019 155 I CA -0.234 61.133 61.300 0.112 0.000 1.351 155 I CB 0.696 38.819 38.000 0.205 0.000 1.412 155 I HN 0.864 nan 8.210 nan 0.000 0.513 156 A N 4.898 127.740 122.820 0.037 0.000 2.593 156 A HA 0.615 4.936 4.320 0.002 0.000 0.290 156 A C -0.838 176.732 177.584 -0.023 0.000 1.126 156 A CA -0.605 51.455 52.037 0.039 0.000 0.695 156 A CB 1.376 20.414 19.000 0.063 0.000 1.290 156 A HN 0.549 nan 8.150 nan 0.000 0.414 157 E N 0.894 121.093 120.200 -0.001 0.000 2.259 157 E HA 0.370 4.722 4.350 0.002 0.000 0.281 157 E C 0.455 177.013 176.600 -0.069 0.000 1.037 157 E CA -0.111 56.267 56.400 -0.036 0.000 0.854 157 E CB 0.478 30.173 29.700 -0.008 0.000 1.051 157 E HN 0.547 nan 8.360 nan 0.000 0.409 158 R N 2.674 123.112 120.500 -0.104 0.000 2.863 158 R HA 0.084 4.425 4.340 0.002 0.000 0.273 158 R C 0.129 176.389 176.300 -0.067 0.000 1.057 158 R CA 0.308 56.340 56.100 -0.112 0.000 1.191 158 R CB 0.428 30.652 30.300 -0.125 0.000 1.104 158 R HN 0.800 nan 8.270 nan 0.000 0.519 159 E N 0.000 120.167 120.200 -0.054 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 159 E CB 0.000 29.700 29.700 0.000 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440