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 2azu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSLPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 2 Q N 0.294 120.053 119.800 -0.068 0.000 2.296 2 Q HA 0.392 4.732 4.340 -0.000 0.000 0.263 2 Q C -0.068 175.872 176.000 -0.100 0.000 1.026 2 Q CA 0.552 56.323 55.803 -0.054 0.000 0.912 2 Q CB -0.054 28.653 28.738 -0.051 0.000 1.198 2 Q HN 1.381 nan 8.270 nan 0.000 0.407 3 c N 2.970 121.543 118.600 -0.046 0.000 4.185 3 c HA -0.202 4.368 4.570 -0.000 0.000 0.297 3 c C 0.072 173.787 174.090 -0.625 0.000 1.463 3 c CA 0.785 57.055 56.329 -0.099 0.000 2.032 3 c CB -3.346 39.116 42.510 -0.081 0.000 1.282 3 c HN 0.833 nan 8.230 nan 0.000 0.770 4 S N -2.690 112.592 115.700 -0.697 0.000 2.567 4 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 4 S C -1.167 173.104 174.600 -0.550 0.000 1.152 4 S CA -0.354 57.322 58.200 -0.873 0.000 0.835 4 S CB 2.097 65.006 63.200 -0.484 0.000 1.115 4 S HN 1.316 nan 8.310 nan 0.000 0.459 5 V N 0.823 120.436 119.914 -0.502 0.000 2.888 5 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 5 V C -2.009 173.926 176.094 -0.266 0.000 1.114 5 V CA -0.565 61.584 62.300 -0.251 0.000 0.940 5 V CB 2.191 33.954 31.823 -0.101 0.000 1.021 5 V HN 1.042 nan 8.190 nan 0.000 0.426 6 D N 5.128 125.419 120.400 -0.181 0.000 2.217 6 D HA 0.601 5.241 4.640 -0.000 0.000 0.243 6 D C -0.566 175.657 176.300 -0.128 0.000 1.054 6 D CA 0.254 54.160 54.000 -0.156 0.000 0.838 6 D CB 2.259 42.995 40.800 -0.107 0.000 1.162 6 D HN 0.643 nan 8.370 nan 0.000 0.472 7 I N 0.609 121.100 120.570 -0.132 0.000 2.802 7 I HA 0.286 4.456 4.170 -0.000 0.000 0.298 7 I C -1.506 174.622 176.117 0.017 0.000 1.176 7 I CA -0.553 60.698 61.300 -0.081 0.000 1.025 7 I CB 1.948 39.806 38.000 -0.237 0.000 1.243 7 I HN 0.119 nan 8.210 nan 0.000 0.424 8 Q N 3.969 123.832 119.800 0.104 0.000 2.377 8 Q HA 0.658 4.997 4.340 -0.000 0.000 0.271 8 Q C -0.788 175.342 176.000 0.218 0.000 1.077 8 Q CA -0.949 54.932 55.803 0.130 0.000 0.820 8 Q CB 2.480 31.265 28.738 0.078 0.000 1.347 8 Q HN 0.827 nan 8.270 nan 0.000 0.444 9 G N 1.492 110.376 108.800 0.140 0.000 2.495 9 G HA2 0.545 4.504 3.960 -0.000 0.000 0.318 9 G HA3 0.545 4.504 3.960 -0.000 0.000 0.318 9 G C -1.011 173.842 174.900 -0.079 0.000 1.257 9 G CA -0.448 44.599 45.100 -0.087 0.000 0.962 9 G HN 0.645 nan 8.290 nan 0.000 0.483 10 N N -0.314 118.294 118.700 -0.155 0.000 2.653 10 N HA 0.313 5.053 4.740 -0.000 0.000 0.294 10 N C -0.114 175.439 175.510 0.071 0.000 1.305 10 N CA -1.031 52.015 53.050 -0.006 0.000 0.827 10 N CB 1.142 39.619 38.487 -0.017 0.000 1.415 10 N HN 0.175 nan 8.380 nan 0.000 0.546 11 D N -0.808 119.625 120.400 0.056 0.000 2.378 11 D HA -0.039 4.600 4.640 -0.000 0.000 0.227 11 D C 0.101 176.395 176.300 -0.010 0.000 1.012 11 D CA 0.903 54.926 54.000 0.038 0.000 0.905 11 D CB 0.036 40.841 40.800 0.008 0.000 0.895 11 D HN 0.462 nan 8.370 nan 0.000 0.532 12 Q N -0.653 119.127 119.800 -0.035 0.000 2.204 12 Q HA 0.289 4.629 4.340 -0.000 0.000 0.209 12 Q C 0.316 176.249 176.000 -0.113 0.000 0.861 12 Q CA -0.237 55.530 55.803 -0.060 0.000 0.971 12 Q CB -0.022 28.691 28.738 -0.042 0.000 1.095 12 Q HN 0.132 nan 8.270 nan 0.000 0.486 13 M N 0.502 120.005 119.600 -0.162 0.000 2.253 13 M HA -0.311 4.169 4.480 -0.000 0.000 0.195 13 M C -1.033 175.092 176.300 -0.292 0.000 0.512 13 M CA 0.891 56.015 55.300 -0.292 0.000 0.442 13 M CB -1.541 30.846 32.600 -0.355 0.000 1.189 13 M HN 0.228 nan 8.290 nan 0.000 0.923 14 Q N -0.553 119.072 119.800 -0.292 0.000 2.372 14 Q HA 0.744 5.084 4.340 -0.000 0.000 0.273 14 Q C -0.932 174.935 176.000 -0.222 0.000 1.078 14 Q CA -0.792 54.892 55.803 -0.198 0.000 0.806 14 Q CB 2.061 30.758 28.738 -0.069 0.000 1.332 14 Q HN 0.205 nan 8.270 nan 0.000 0.435 15 F N 1.605 121.571 119.950 0.027 0.000 2.399 15 F HA 0.201 4.728 4.527 -0.000 0.000 0.328 15 F C 1.411 177.265 175.800 0.091 0.000 1.084 15 F CA -0.888 57.164 58.000 0.087 0.000 1.053 15 F CB 0.804 39.962 39.000 0.263 0.000 1.209 15 F HN 0.602 nan 8.300 nan 0.000 0.502 16 N N -0.350 118.535 118.700 0.308 0.000 2.383 16 N HA -0.027 4.712 4.740 -0.000 0.000 0.192 16 N C -0.136 175.481 175.510 0.178 0.000 1.141 16 N CA 0.362 53.520 53.050 0.181 0.000 0.851 16 N CB 0.224 38.781 38.487 0.117 0.000 0.976 16 N HN 0.537 nan 8.380 nan 0.000 0.465 17 T N -0.067 114.640 114.554 0.254 0.000 2.894 17 T HA 0.374 4.724 4.350 -0.000 0.000 0.309 17 T C -0.982 173.962 174.700 0.407 0.000 1.208 17 T CA -0.714 61.533 62.100 0.246 0.000 1.016 17 T CB 0.902 69.871 68.868 0.169 0.000 1.192 17 T HN 0.300 nan 8.240 nan 0.000 0.491 18 N N 1.589 120.489 118.700 0.333 0.000 2.197 18 N HA 0.522 5.262 4.740 -0.000 0.000 0.228 18 N C -0.515 175.142 175.510 0.245 0.000 1.212 18 N CA -0.323 52.897 53.050 0.283 0.000 0.883 18 N CB 1.195 39.764 38.487 0.136 0.000 1.107 18 N HN 0.648 nan 8.380 nan 0.000 0.519 19 A N 0.473 123.505 122.820 0.355 0.000 2.456 19 A HA 0.630 4.950 4.320 -0.000 0.000 0.288 19 A C -1.374 176.397 177.584 0.311 0.000 1.042 19 A CA -0.587 51.630 52.037 0.300 0.000 0.738 19 A CB 0.785 19.883 19.000 0.163 0.000 1.266 19 A HN 0.210 nan 8.150 nan 0.000 0.407 20 I N 1.721 122.507 120.570 0.360 0.000 2.441 20 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 20 I C -0.119 176.059 176.117 0.102 0.000 0.994 20 I CA -0.347 61.070 61.300 0.194 0.000 1.144 20 I CB 2.504 40.595 38.000 0.152 0.000 1.314 20 I HN 0.581 nan 8.210 nan 0.000 0.445 21 T N 5.357 119.935 114.554 0.039 0.000 2.792 21 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 21 T C -0.440 174.183 174.700 -0.127 0.000 0.990 21 T CA -0.442 61.654 62.100 -0.007 0.000 0.960 21 T CB 1.654 70.544 68.868 0.036 0.000 0.939 21 T HN 0.152 nan 8.240 nan 0.000 0.439 22 V N 3.287 123.071 119.914 -0.216 0.000 2.417 22 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 22 V C -0.083 175.943 176.094 -0.112 0.000 1.024 22 V CA -0.916 61.176 62.300 -0.348 0.000 0.861 22 V CB 1.812 33.292 31.823 -0.573 0.000 0.985 22 V HN 0.814 nan 8.190 nan 0.000 0.436 23 D N 3.329 123.711 120.400 -0.030 0.000 2.304 23 D HA 0.204 4.844 4.640 -0.000 0.000 0.250 23 D C 1.068 177.364 176.300 -0.006 0.000 1.107 23 D CA -0.073 53.927 54.000 0.001 0.000 0.885 23 D CB 1.379 42.195 40.800 0.027 0.000 1.192 23 D HN 0.447 nan 8.370 nan 0.000 0.436 24 K N 0.998 121.397 120.400 -0.002 0.000 2.211 24 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 24 K C 1.667 178.268 176.600 0.003 0.000 1.047 24 K CA 0.903 57.191 56.287 0.001 0.000 0.935 24 K CB 0.124 32.630 32.500 0.009 0.000 0.728 24 K HN 0.312 nan 8.250 nan 0.000 0.452 25 S N 0.468 116.171 115.700 0.005 0.000 2.474 25 S HA -0.054 4.415 4.470 -0.000 0.000 0.235 25 S C 0.849 175.449 174.600 -0.000 0.000 0.997 25 S CA 0.260 58.462 58.200 0.003 0.000 0.949 25 S CB -0.214 62.989 63.200 0.004 0.000 0.766 25 S HN 0.279 nan 8.310 nan 0.000 0.517 26 c N 2.690 121.292 118.600 0.003 0.000 2.593 26 c HA 0.289 4.859 4.570 -0.000 0.000 0.409 26 c C 1.701 175.780 174.090 -0.018 0.000 1.304 26 c CA -0.598 55.730 56.329 -0.001 0.000 2.007 26 c CB 0.569 43.101 42.510 0.036 0.000 2.614 26 c HN 0.357 nan 8.230 nan 0.000 0.585 27 K N 0.661 121.044 120.400 -0.029 0.000 2.116 27 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 27 K C 0.675 177.241 176.600 -0.057 0.000 1.052 27 K CA 1.380 57.647 56.287 -0.033 0.000 0.952 27 K CB 0.015 32.496 32.500 -0.032 0.000 0.729 27 K HN 0.747 nan 8.250 nan 0.000 0.446 28 Q N -1.695 118.053 119.800 -0.086 0.000 2.495 28 Q HA 0.483 4.823 4.340 -0.000 0.000 0.287 28 Q C -1.437 174.453 176.000 -0.183 0.000 1.078 28 Q CA -0.929 54.782 55.803 -0.155 0.000 0.793 28 Q CB 2.284 30.935 28.738 -0.146 0.000 1.459 28 Q HN -0.013 nan 8.270 nan 0.000 0.422 29 F N 0.183 119.773 119.950 -0.601 0.000 2.561 29 F HA 0.482 5.009 4.527 0.000 0.000 0.313 29 F C -1.126 174.334 175.800 -0.566 0.000 1.126 29 F CA -0.216 57.414 58.000 -0.617 0.000 0.918 29 F CB 2.169 40.683 39.000 -0.811 0.000 1.199 29 F HN 0.362 nan 8.300 nan 0.000 0.444 30 T N 5.066 119.126 114.554 -0.822 0.000 2.823 30 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 30 T C -1.140 173.175 174.700 -0.643 0.000 0.998 30 T CA -0.603 61.167 62.100 -0.550 0.000 0.994 30 T CB 1.712 70.330 68.868 -0.416 0.000 0.960 30 T HN 0.328 nan 8.240 nan 0.000 0.448 31 V N 4.473 124.124 119.914 -0.439 0.000 2.444 31 V HA 0.420 4.539 4.120 -0.000 0.000 0.294 31 V C -0.455 175.388 176.094 -0.418 0.000 1.022 31 V CA -0.993 60.974 62.300 -0.554 0.000 0.850 31 V CB 1.544 32.786 31.823 -0.968 0.000 0.992 31 V HN 0.815 nan 8.190 nan 0.000 0.426 32 N N 4.753 123.245 118.700 -0.347 0.000 2.476 32 N HA 0.430 5.169 4.740 -0.000 0.000 0.257 32 N C -1.034 174.365 175.510 -0.186 0.000 0.970 32 N CA -0.483 52.433 53.050 -0.223 0.000 0.938 32 N CB 2.721 41.100 38.487 -0.181 0.000 1.144 32 N HN 0.467 nan 8.380 nan 0.000 0.500 33 L N 2.459 123.607 121.223 -0.124 0.000 2.295 33 L HA 0.454 4.793 4.340 -0.000 0.000 0.285 33 L C -0.126 176.755 176.870 0.018 0.000 1.035 33 L CA -0.196 54.621 54.840 -0.038 0.000 0.806 33 L CB 1.066 43.151 42.059 0.044 0.000 1.214 33 L HN 0.506 nan 8.230 nan 0.000 0.426 34 S N 4.467 120.192 115.700 0.042 0.000 2.548 34 S HA 0.789 5.259 4.470 -0.000 0.000 0.286 34 S C -1.056 173.594 174.600 0.083 0.000 1.098 34 S CA -0.841 57.389 58.200 0.049 0.000 0.930 34 S CB 1.765 64.978 63.200 0.021 0.000 1.070 34 S HN 0.405 nan 8.310 nan 0.000 0.480 35 L N 2.979 124.252 121.223 0.083 0.000 2.366 35 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 35 L C -1.695 175.212 176.870 0.063 0.000 1.010 35 L CA -1.747 53.153 54.840 0.100 0.000 0.879 35 L CB 1.565 43.702 42.059 0.130 0.000 1.228 35 L HN 0.546 nan 8.230 nan 0.000 0.439 36 P HA 0.026 nan 4.420 nan 0.000 0.237 36 P C 0.805 178.123 177.300 0.029 0.000 1.178 36 P CA 0.241 63.361 63.100 0.033 0.000 0.766 36 P CB 0.549 32.266 31.700 0.028 0.000 0.876 37 G N 0.951 109.773 108.800 0.038 0.000 2.583 37 G HA2 0.001 3.961 3.960 -0.000 0.000 0.275 37 G HA3 0.001 3.961 3.960 -0.000 0.000 0.275 37 G C 0.423 175.333 174.900 0.016 0.000 1.342 37 G CA -0.241 44.876 45.100 0.028 0.000 1.030 37 G HN 0.162 nan 8.290 nan 0.000 0.520 38 N N -1.938 116.767 118.700 0.007 0.000 2.193 38 N HA 0.186 4.926 4.740 -0.000 0.000 0.210 38 N C 0.096 175.600 175.510 -0.009 0.000 1.215 38 N CA -0.269 52.781 53.050 0.001 0.000 0.901 38 N CB 0.611 39.099 38.487 0.002 0.000 1.060 38 N HN 0.183 nan 8.380 nan 0.000 0.508 39 L N 2.861 124.072 121.223 -0.020 0.000 2.326 39 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 39 L C -1.905 174.929 176.870 -0.059 0.000 1.092 39 L CA -1.812 53.005 54.840 -0.038 0.000 0.810 39 L CB 0.671 42.699 42.059 -0.052 0.000 1.153 39 L HN -0.058 nan 8.230 nan 0.000 0.439 40 P HA 0.018 nan 4.420 nan 0.000 0.274 40 P C 0.043 177.289 177.300 -0.091 0.000 1.256 40 P CA -0.511 62.561 63.100 -0.045 0.000 0.795 40 P CB 0.985 32.677 31.700 -0.013 0.000 1.038 41 K N 1.306 121.671 120.400 -0.058 0.000 2.044 41 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 41 K C 1.736 178.332 176.600 -0.008 0.000 1.049 41 K CA 2.016 58.265 56.287 -0.062 0.000 0.927 41 K CB -0.462 32.053 32.500 0.024 0.000 0.713 41 K HN 0.503 nan 8.250 nan 0.000 0.443 42 N N 0.359 119.113 118.700 0.089 0.000 2.453 42 N HA -0.128 4.611 4.740 -0.000 0.000 0.183 42 N C 1.552 177.224 175.510 0.270 0.000 1.041 42 N CA 1.075 54.264 53.050 0.232 0.000 0.900 42 N CB 0.201 38.782 38.487 0.157 0.000 0.961 42 N HN 0.159 nan 8.380 nan 0.000 0.443 43 V N -0.621 119.314 119.914 0.036 0.000 3.570 43 V HA 0.282 4.402 4.120 -0.000 0.000 0.257 43 V C 0.615 176.577 176.094 -0.221 0.000 1.272 43 V CA 0.413 62.733 62.300 0.033 0.000 1.079 43 V CB -0.043 31.793 31.823 0.023 0.000 0.829 43 V HN 0.258 nan 8.190 nan 0.000 0.454 44 M N 0.847 120.142 119.600 -0.508 0.000 4.494 44 M HA 0.527 5.007 4.480 -0.000 0.000 0.546 44 M C 0.134 175.877 176.300 -0.928 0.000 2.065 44 M CA -0.103 54.825 55.300 -0.620 0.000 0.552 44 M CB 0.237 32.654 32.600 -0.306 0.000 1.463 44 M HN 0.156 nan 8.290 nan 0.000 0.596 45 G N 0.665 108.750 108.800 -1.193 0.000 2.442 45 G HA2 0.457 4.416 3.960 -0.000 0.000 0.249 45 G HA3 0.457 4.416 3.960 -0.000 0.000 0.249 45 G C -0.851 173.731 174.900 -0.531 0.000 1.263 45 G CA -0.073 44.649 45.100 -0.631 0.000 0.846 45 G HN 0.590 nan 8.290 nan 0.000 0.555 46 H N 0.744 119.828 119.070 0.024 0.000 2.690 46 H HA 0.425 4.980 4.556 -0.000 0.000 0.368 46 H C -0.183 175.280 175.328 0.226 0.000 1.150 46 H CA -0.743 55.391 56.048 0.143 0.000 1.174 46 H CB 2.460 32.291 29.762 0.116 0.000 1.684 46 H HN 0.703 nan 8.280 nan 0.000 0.538 47 N N 0.275 119.238 118.700 0.439 0.000 2.571 47 N HA 0.213 4.952 4.740 -0.000 0.000 0.273 47 N C -1.663 174.156 175.510 0.514 0.000 1.340 47 N CA -0.965 52.328 53.050 0.406 0.000 0.789 47 N CB 1.807 40.486 38.487 0.321 0.000 1.514 47 N HN 0.632 nan 8.380 nan 0.000 0.499 48 W N 0.967 122.404 121.300 0.229 0.000 2.619 48 W HA 0.705 5.365 4.660 -0.000 0.000 0.327 48 W C -1.913 174.611 176.519 0.009 0.000 1.027 48 W CA -0.516 56.901 57.345 0.121 0.000 1.233 48 W CB 1.187 30.625 29.460 -0.037 0.000 1.370 48 W HN 0.367 nan 8.180 nan 0.000 0.453 49 V N 7.432 127.003 119.914 -0.571 0.000 2.656 49 V HA 0.509 4.629 4.120 -0.000 0.000 0.307 49 V C -1.031 174.339 176.094 -1.207 0.000 1.051 49 V CA -1.048 60.851 62.300 -0.667 0.000 0.893 49 V CB 1.592 33.030 31.823 -0.641 0.000 0.999 49 V HN 0.434 nan 8.190 nan 0.000 0.426 50 L N 4.687 125.424 121.223 -0.811 0.000 2.341 50 L HA 0.937 5.277 4.340 -0.000 0.000 0.278 50 L C -0.029 176.692 176.870 -0.248 0.000 1.005 50 L CA 0.552 55.011 54.840 -0.635 0.000 0.818 50 L CB 1.838 43.558 42.059 -0.565 0.000 1.259 50 L HN 0.934 nan 8.230 nan 0.000 0.418 51 S N 0.977 116.675 115.700 -0.004 0.000 2.688 51 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 51 S C -0.366 174.382 174.600 0.246 0.000 1.175 51 S CA -0.218 58.072 58.200 0.150 0.000 0.818 51 S CB 0.879 64.214 63.200 0.224 0.000 1.157 51 S HN 0.874 nan 8.310 nan 0.000 0.482 52 T N -1.104 113.556 114.554 0.176 0.000 2.860 52 T HA 0.583 4.932 4.350 -0.000 0.000 0.299 52 T C 1.645 176.345 174.700 0.001 0.000 1.045 52 T CA -0.200 61.907 62.100 0.011 0.000 1.071 52 T CB 0.371 69.194 68.868 -0.076 0.000 0.985 52 T HN 1.322 nan 8.240 nan 0.000 0.537 53 A N 1.508 124.283 122.820 -0.074 0.000 1.940 53 A HA 0.108 4.428 4.320 -0.000 0.000 0.219 53 A C 2.665 180.207 177.584 -0.069 0.000 1.176 53 A CA 1.890 53.891 52.037 -0.060 0.000 0.631 53 A CB -1.557 17.393 19.000 -0.084 0.000 0.814 53 A HN 1.257 nan 8.150 nan 0.000 0.446 54 A N -0.145 122.632 122.820 -0.073 0.000 1.908 54 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 54 A C 1.616 179.172 177.584 -0.048 0.000 1.181 54 A CA 1.889 53.890 52.037 -0.060 0.000 0.627 54 A CB -0.452 18.514 19.000 -0.057 0.000 0.818 54 A HN 0.462 nan 8.150 nan 0.000 0.445 55 D N -1.208 119.177 120.400 -0.024 0.000 2.349 55 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 55 D C 1.663 177.947 176.300 -0.026 0.000 1.016 55 D CA 0.499 54.494 54.000 -0.009 0.000 0.870 55 D CB -0.109 40.710 40.800 0.031 0.000 0.917 55 D HN 0.594 nan 8.370 nan 0.000 0.524 56 M N 0.497 120.048 119.600 -0.080 0.000 2.080 56 M HA -0.304 4.175 4.480 -0.000 0.000 0.260 56 M C 2.108 178.213 176.300 -0.326 0.000 1.068 56 M CA 1.671 56.798 55.300 -0.288 0.000 1.109 56 M CB 0.147 32.469 32.600 -0.463 0.000 1.342 56 M HN -0.181 nan 8.290 nan 0.000 0.405 57 Q N 0.232 119.902 119.800 -0.217 0.000 2.084 57 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 57 Q C 1.873 177.805 176.000 -0.112 0.000 0.978 57 Q CA 2.415 58.115 55.803 -0.171 0.000 0.844 57 Q CB -0.990 27.675 28.738 -0.121 0.000 0.898 57 Q HN 0.653 nan 8.270 nan 0.000 0.426 58 G N -0.621 108.135 108.800 -0.074 0.000 2.402 58 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 58 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 58 G C 1.469 176.358 174.900 -0.018 0.000 1.162 58 G CA 0.884 45.962 45.100 -0.038 0.000 0.777 58 G HN 0.301 nan 8.290 nan 0.000 0.539 59 V N 0.458 120.371 119.914 -0.001 0.000 2.343 59 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 59 V C 3.027 179.156 176.094 0.058 0.000 1.051 59 V CA 1.527 63.865 62.300 0.064 0.000 1.036 59 V CB -0.310 31.629 31.823 0.194 0.000 0.654 59 V HN 0.246 nan 8.190 nan 0.000 0.451 60 V N -0.194 119.702 119.914 -0.030 0.000 2.261 60 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 60 V C 2.577 178.654 176.094 -0.028 0.000 1.047 60 V CA 2.671 64.947 62.300 -0.040 0.000 1.015 60 V CB -0.991 30.730 31.823 -0.171 0.000 0.642 60 V HN 0.627 nan 8.190 nan 0.000 0.446 61 T N -0.380 114.148 114.554 -0.043 0.000 2.684 61 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 61 T C 1.639 176.334 174.700 -0.007 0.000 1.036 61 T CA 1.774 63.855 62.100 -0.030 0.000 1.148 61 T CB -0.374 68.473 68.868 -0.035 0.000 0.863 61 T HN 0.465 nan 8.240 nan 0.000 0.436 62 D N 0.659 121.060 120.400 0.003 0.000 2.183 62 D HA 0.026 4.666 4.640 -0.000 0.000 0.203 62 D C 2.369 178.688 176.300 0.032 0.000 0.969 62 D CA 0.930 54.938 54.000 0.013 0.000 0.842 62 D CB -0.642 40.165 40.800 0.011 0.000 0.957 62 D HN 0.475 nan 8.370 nan 0.000 0.484 63 G N 1.049 109.879 108.800 0.051 0.000 2.421 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 63 G C 1.596 176.593 174.900 0.162 0.000 1.171 63 G CA 0.614 45.770 45.100 0.094 0.000 0.775 63 G HN 0.190 nan 8.290 nan 0.000 0.543 64 M N 0.813 120.470 119.600 0.095 0.000 2.108 64 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 64 M C 2.708 179.090 176.300 0.138 0.000 1.066 64 M CA 1.745 57.088 55.300 0.071 0.000 1.107 64 M CB -0.078 32.490 32.600 -0.053 0.000 1.356 64 M HN 0.294 nan 8.290 nan 0.000 0.406 65 A N -1.129 121.731 122.820 0.068 0.000 2.119 65 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 65 A C 1.978 179.582 177.584 0.033 0.000 1.153 65 A CA 1.649 53.711 52.037 0.042 0.000 0.692 65 A CB -0.522 18.487 19.000 0.015 0.000 0.799 65 A HN 0.570 nan 8.150 nan 0.000 0.458 66 S N -1.017 114.702 115.700 0.031 0.000 2.496 66 S HA 0.396 4.866 4.470 -0.000 0.000 0.224 66 S C 1.065 175.582 174.600 -0.138 0.000 0.996 66 S CA 0.697 58.872 58.200 -0.041 0.000 0.927 66 S CB -0.304 62.869 63.200 -0.045 0.000 0.774 66 S HN 1.657 nan 8.310 nan 0.000 0.524 67 G N 0.831 109.499 108.800 -0.220 0.000 2.699 67 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 67 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 67 G C -0.005 174.307 174.900 -0.980 0.000 1.301 67 G CA -0.311 44.541 45.100 -0.413 0.000 0.816 67 G HN 0.190 nan 8.290 nan 0.000 0.595 68 L N 0.699 121.451 121.223 -0.785 0.000 2.056 68 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 68 L C 2.766 179.425 176.870 -0.351 0.000 1.078 68 L CA 3.013 57.457 54.840 -0.660 0.000 0.749 68 L CB -0.598 41.365 42.059 -0.160 0.000 0.901 68 L HN 0.825 nan 8.230 nan 0.000 0.433 69 D N -1.407 118.857 120.400 -0.227 0.000 2.263 69 D HA -0.206 4.433 4.640 -0.000 0.000 0.208 69 D C 1.094 177.319 176.300 -0.126 0.000 0.971 69 D CA 0.913 54.836 54.000 -0.129 0.000 0.867 69 D CB -0.326 40.421 40.800 -0.088 0.000 0.929 69 D HN 0.249 nan 8.370 nan 0.000 0.492 70 K N 0.498 120.783 120.400 -0.190 0.000 2.493 70 K HA 0.061 4.381 4.320 -0.000 0.000 0.207 70 K C -0.320 176.202 176.600 -0.131 0.000 1.033 70 K CA -0.322 55.885 56.287 -0.134 0.000 1.161 70 K CB 0.097 32.523 32.500 -0.123 0.000 0.873 70 K HN -0.084 nan 8.250 nan 0.000 0.491 71 D N 0.308 120.619 120.400 -0.149 0.000 2.811 71 D HA -0.225 4.415 4.640 -0.000 0.000 0.231 71 D C -0.745 175.583 176.300 0.047 0.000 1.157 71 D CA 0.611 54.594 54.000 -0.029 0.000 0.716 71 D CB -1.716 39.120 40.800 0.059 0.000 1.077 71 D HN 0.278 nan 8.370 nan 0.000 0.428 72 Y N -2.438 117.856 120.300 -0.010 0.000 3.108 72 Y HA -0.263 4.287 4.550 -0.000 0.000 0.208 72 Y C 0.405 176.290 175.900 -0.025 0.000 1.245 72 Y CA 0.623 58.700 58.100 -0.039 0.000 1.171 72 Y CB -1.344 37.072 38.460 -0.073 0.000 1.331 72 Y HN 0.360 nan 8.280 nan 0.000 0.534 73 L N 0.145 121.386 121.223 0.031 0.000 2.464 73 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 73 L C 0.120 176.968 176.870 -0.037 0.000 0.965 73 L CA -1.120 53.709 54.840 -0.017 0.000 0.833 73 L CB 2.006 43.980 42.059 -0.142 0.000 1.296 73 L HN 0.017 nan 8.230 nan 0.000 0.405 74 K N 3.946 124.336 120.400 -0.017 0.000 2.484 74 K HA 0.153 4.472 4.320 -0.000 0.000 0.280 74 K C -2.284 174.301 176.600 -0.025 0.000 1.013 74 K CA -1.110 55.168 56.287 -0.016 0.000 1.029 74 K CB 0.722 33.221 32.500 -0.001 0.000 0.902 74 K HN 0.186 nan 8.250 nan 0.000 0.481 75 P HA -0.057 nan 4.420 nan 0.000 0.263 75 P C -1.107 176.197 177.300 0.008 0.000 1.195 75 P CA 0.517 63.615 63.100 -0.004 0.000 0.762 75 P CB 0.334 32.032 31.700 -0.002 0.000 0.799 76 D N 0.170 120.584 120.400 0.023 0.000 2.751 76 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 76 D C -0.055 176.262 176.300 0.028 0.000 1.149 76 D CA 0.992 55.013 54.000 0.035 0.000 0.682 76 D CB -0.809 40.009 40.800 0.031 0.000 1.068 76 D HN 0.454 nan 8.370 nan 0.000 0.429 77 D N 0.270 120.682 120.400 0.020 0.000 2.382 77 D HA 0.057 4.697 4.640 -0.000 0.000 0.259 77 D C 1.335 177.655 176.300 0.033 0.000 1.224 77 D CA 0.425 54.437 54.000 0.020 0.000 0.894 77 D CB 0.864 41.670 40.800 0.010 0.000 1.127 77 D HN 0.152 nan 8.370 nan 0.000 0.487 78 S N 4.120 119.839 115.700 0.032 0.000 2.442 78 S HA -0.158 4.311 4.470 -0.000 0.000 0.236 78 S C 1.620 176.246 174.600 0.043 0.000 1.007 78 S CA 0.602 58.824 58.200 0.037 0.000 0.965 78 S CB -0.000 63.218 63.200 0.031 0.000 0.773 78 S HN 0.536 nan 8.310 nan 0.000 0.504 79 R N 0.671 121.197 120.500 0.043 0.000 2.236 79 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 79 R C -0.198 176.138 176.300 0.059 0.000 1.036 79 R CA 0.216 56.348 56.100 0.053 0.000 1.001 79 R CB -0.143 30.189 30.300 0.054 0.000 0.896 79 R HN 0.262 nan 8.270 nan 0.000 0.464 80 V N 2.093 122.037 119.914 0.050 0.000 2.427 80 V HA 0.044 4.163 4.120 -0.000 0.000 0.268 80 V C 1.460 177.573 176.094 0.031 0.000 1.046 80 V CA 0.127 62.449 62.300 0.037 0.000 0.970 80 V CB 1.096 32.941 31.823 0.036 0.000 1.001 80 V HN 0.193 nan 8.190 nan 0.000 0.476 81 I N 3.589 124.142 120.570 -0.028 0.000 2.333 81 I HA 0.157 4.326 4.170 -0.000 0.000 0.246 81 I C 1.087 177.146 176.117 -0.096 0.000 1.106 81 I CA 1.284 62.536 61.300 -0.079 0.000 1.411 81 I CB 0.069 37.958 38.000 -0.184 0.000 1.082 81 I HN 0.717 nan 8.210 nan 0.000 0.420 82 A N -0.173 122.583 122.820 -0.107 0.000 2.605 82 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 82 A C -1.355 176.305 177.584 0.127 0.000 1.062 82 A CA -0.473 51.558 52.037 -0.010 0.000 0.682 82 A CB 0.969 19.914 19.000 -0.092 0.000 1.278 82 A HN 0.489 nan 8.150 nan 0.000 0.410 83 H N -1.648 117.492 119.070 0.116 0.000 3.037 83 H HA 0.774 5.330 4.556 -0.000 0.000 0.336 83 H C -0.178 175.263 175.328 0.188 0.000 1.323 83 H CA -0.171 55.972 56.048 0.157 0.000 1.159 83 H CB 0.802 30.596 29.762 0.055 0.000 1.882 83 H HN 0.919 nan 8.280 nan 0.000 0.535 84 T N -0.791 113.936 114.554 0.288 0.000 2.852 84 T HA 0.449 4.798 4.350 -0.000 0.000 0.281 84 T C 0.101 174.975 174.700 0.291 0.000 0.993 84 T CA -1.197 61.009 62.100 0.177 0.000 0.933 84 T CB 0.837 69.828 68.868 0.205 0.000 1.187 84 T HN 0.557 nan 8.240 nan 0.000 0.559 85 K N -0.148 120.372 120.400 0.201 0.000 2.117 85 K HA 0.439 4.759 4.320 -0.000 0.000 0.240 85 K C -0.344 176.383 176.600 0.213 0.000 1.031 85 K CA -0.879 55.533 56.287 0.210 0.000 0.909 85 K CB 0.313 32.892 32.500 0.132 0.000 1.097 85 K HN 0.574 nan 8.250 nan 0.000 0.492 86 L N 2.072 123.409 121.223 0.190 0.000 2.265 86 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 86 L C -0.342 176.617 176.870 0.148 0.000 1.058 86 L CA -0.024 54.937 54.840 0.202 0.000 0.809 86 L CB 0.017 42.214 42.059 0.230 0.000 1.179 86 L HN 0.547 nan 8.230 nan 0.000 0.429 87 I N 1.571 122.223 120.570 0.135 0.000 3.108 87 I HA 0.993 5.163 4.170 -0.000 0.000 0.312 87 I C 0.220 176.363 176.117 0.044 0.000 1.095 87 I CA -0.815 60.540 61.300 0.090 0.000 1.000 87 I CB 1.870 39.929 38.000 0.098 0.000 1.229 87 I HN 0.590 nan 8.210 nan 0.000 0.454 88 G N 0.420 109.233 108.800 0.021 0.000 3.108 88 G HA2 0.444 4.404 3.960 -0.000 0.000 0.268 88 G HA3 0.444 4.404 3.960 -0.000 0.000 0.268 88 G C -0.801 174.103 174.900 0.008 0.000 1.361 88 G CA -0.743 44.344 45.100 -0.022 0.000 1.047 88 G HN 0.819 nan 8.290 nan 0.000 0.540 89 S N -1.021 114.675 115.700 -0.007 0.000 2.810 89 S HA 0.307 4.777 4.470 -0.000 0.000 0.329 89 S C 1.732 176.343 174.600 0.017 0.000 1.231 89 S CA 1.646 59.852 58.200 0.010 0.000 1.042 89 S CB -0.468 62.731 63.200 -0.003 0.000 0.756 89 S HN 2.558 nan 8.310 nan 0.000 0.504 90 G N 3.429 112.244 108.800 0.024 0.000 2.212 90 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.266 90 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.266 90 G C -0.035 174.880 174.900 0.023 0.000 0.978 90 G CA 0.601 45.714 45.100 0.021 0.000 0.632 90 G HN 0.776 nan 8.290 nan 0.000 0.537 91 E N -0.339 119.880 120.200 0.032 0.000 2.267 91 E HA 0.701 5.051 4.350 -0.000 0.000 0.258 91 E C -0.055 176.569 176.600 0.039 0.000 1.074 91 E CA -0.643 55.777 56.400 0.033 0.000 0.915 91 E CB 1.323 31.046 29.700 0.039 0.000 1.186 91 E HN 0.226 nan 8.360 nan 0.000 0.439 92 K N 0.744 121.163 120.400 0.032 0.000 2.527 92 K HA 0.334 4.653 4.320 -0.000 0.000 0.260 92 K C -2.102 174.511 176.600 0.022 0.000 0.937 92 K CA -0.461 55.841 56.287 0.025 0.000 0.826 92 K CB 1.888 34.390 32.500 0.004 0.000 1.359 92 K HN 0.387 nan 8.250 nan 0.000 0.434 93 D N 0.469 120.880 120.400 0.018 0.000 2.609 93 D HA 0.510 5.150 4.640 -0.000 0.000 0.239 93 D C -1.661 174.624 176.300 -0.026 0.000 1.229 93 D CA -0.226 53.780 54.000 0.009 0.000 0.808 93 D CB 2.344 43.170 40.800 0.044 0.000 1.448 93 D HN 0.418 nan 8.370 nan 0.000 0.433 94 S N 0.234 115.908 115.700 -0.044 0.000 2.542 94 S HA 0.746 5.216 4.470 -0.000 0.000 0.293 94 S C -1.344 173.214 174.600 -0.071 0.000 1.089 94 S CA -0.757 57.391 58.200 -0.087 0.000 0.961 94 S CB 1.961 65.103 63.200 -0.097 0.000 1.062 94 S HN 0.391 nan 8.310 nan 0.000 0.483 95 V N 2.183 122.046 119.914 -0.085 0.000 2.760 95 V HA 0.721 4.840 4.120 -0.000 0.000 0.309 95 V C -1.128 174.967 176.094 0.001 0.000 1.077 95 V CA -0.102 62.188 62.300 -0.017 0.000 0.910 95 V CB 2.213 34.063 31.823 0.045 0.000 1.008 95 V HN 0.944 nan 8.190 nan 0.000 0.424 96 T N 7.803 122.371 114.554 0.023 0.000 2.792 96 T HA 0.720 5.069 4.350 -0.000 0.000 0.280 96 T C -0.839 173.923 174.700 0.102 0.000 0.990 96 T CA -0.101 61.984 62.100 -0.026 0.000 0.960 96 T CB 0.831 69.647 68.868 -0.087 0.000 0.939 96 T HN 0.669 nan 8.240 nan 0.000 0.439 97 F N -0.346 119.617 119.950 0.022 0.000 2.603 97 F HA 0.773 5.300 4.527 -0.001 0.000 0.317 97 F C -0.592 175.231 175.800 0.038 0.000 1.066 97 F CA -1.560 56.461 58.000 0.034 0.000 0.941 97 F CB 0.741 39.777 39.000 0.059 0.000 1.291 97 F HN 0.176 nan 8.300 nan 0.000 0.472 98 D N 1.299 121.785 120.400 0.144 0.000 2.351 98 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 98 D C 1.089 177.438 176.300 0.081 0.000 1.137 98 D CA -0.164 53.863 54.000 0.045 0.000 0.879 98 D CB 2.092 42.931 40.800 0.064 0.000 1.181 98 D HN 0.477 nan 8.370 nan 0.000 0.448 99 V N 2.124 122.024 119.914 -0.024 0.000 2.913 99 V HA -0.188 3.932 4.120 -0.000 0.000 0.260 99 V C 2.146 178.268 176.094 0.046 0.000 1.098 99 V CA 1.690 63.990 62.300 0.000 0.000 1.121 99 V CB -0.575 31.219 31.823 -0.048 0.000 0.714 99 V HN 0.599 nan 8.190 nan 0.000 0.487 100 S N 0.134 115.863 115.700 0.047 0.000 2.469 100 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 100 S C 1.655 176.296 174.600 0.068 0.000 0.998 100 S CA 0.900 59.130 58.200 0.050 0.000 0.957 100 S CB -0.424 62.801 63.200 0.042 0.000 0.764 100 S HN 0.656 nan 8.310 nan 0.000 0.514 101 K N 0.630 121.087 120.400 0.095 0.000 2.525 101 K HA 0.251 4.571 4.320 -0.000 0.000 0.192 101 K C -0.071 176.566 176.600 0.062 0.000 1.029 101 K CA 0.248 56.589 56.287 0.090 0.000 1.029 101 K CB -0.204 32.364 32.500 0.114 0.000 0.814 101 K HN 0.435 nan 8.250 nan 0.000 0.503 102 L N 0.851 122.099 121.223 0.042 0.000 2.342 102 L HA 0.410 4.749 4.340 -0.000 0.000 0.271 102 L C -0.432 176.511 176.870 0.120 0.000 1.008 102 L CA -1.016 53.825 54.840 0.002 0.000 0.818 102 L CB 1.626 43.578 42.059 -0.178 0.000 1.296 102 L HN -0.136 nan 8.230 nan 0.000 0.427 103 K N 1.401 121.950 120.400 0.248 0.000 2.318 103 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 103 K C -0.771 175.945 176.600 0.193 0.000 0.942 103 K CA -0.711 55.682 56.287 0.177 0.000 0.808 103 K CB 2.227 34.818 32.500 0.152 0.000 1.189 103 K HN 0.526 nan 8.250 nan 0.000 0.428 104 E N 1.588 121.857 120.200 0.115 0.000 2.384 104 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 104 E C 0.333 176.976 176.600 0.070 0.000 1.012 104 E CA 1.540 57.995 56.400 0.091 0.000 0.901 104 E CB 0.444 30.179 29.700 0.058 0.000 0.967 104 E HN 0.795 nan 8.360 nan 0.000 0.435 105 G N 3.410 112.245 108.800 0.058 0.000 2.198 105 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 105 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 105 G C -0.069 174.817 174.900 -0.023 0.000 1.042 105 G CA 0.465 45.575 45.100 0.018 0.000 0.791 105 G HN 0.565 nan 8.290 nan 0.000 0.502 106 E N -0.377 119.791 120.200 -0.053 0.000 2.266 106 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 106 E C 0.084 176.452 176.600 -0.388 0.000 0.879 106 E CA -0.775 55.486 56.400 -0.231 0.000 0.762 106 E CB 0.991 30.526 29.700 -0.276 0.000 1.199 106 E HN 0.384 nan 8.360 nan 0.000 0.422 107 Q N 2.511 122.073 119.800 -0.397 0.000 2.256 107 Q HA 0.304 4.643 4.340 -0.000 0.000 0.254 107 Q C -1.237 174.476 176.000 -0.478 0.000 0.916 107 Q CA -0.354 55.274 55.803 -0.292 0.000 0.932 107 Q CB 1.180 29.829 28.738 -0.148 0.000 1.207 107 Q HN 0.432 nan 8.270 nan 0.000 0.426 108 Y N 0.958 121.271 120.300 0.022 0.000 2.549 108 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 108 Y C -0.024 175.895 175.900 0.031 0.000 1.053 108 Y CA -1.074 57.042 58.100 0.027 0.000 1.105 108 Y CB 1.470 39.947 38.460 0.029 0.000 1.258 108 Y HN 0.396 nan 8.280 nan 0.000 0.478 109 M N 3.199 122.920 119.600 0.201 0.000 2.393 109 M HA 0.364 4.843 4.480 -0.000 0.000 0.299 109 M C -1.252 175.116 176.300 0.113 0.000 1.103 109 M CA -0.996 54.380 55.300 0.126 0.000 0.910 109 M CB 1.578 34.281 32.600 0.171 0.000 1.659 109 M HN 0.626 nan 8.290 nan 0.000 0.445 110 F N 1.804 121.706 119.950 -0.080 0.000 2.458 110 F HA 0.981 5.508 4.527 -0.000 0.000 0.330 110 F C -0.949 174.740 175.800 -0.186 0.000 1.082 110 F CA -1.153 56.513 58.000 -0.558 0.000 0.995 110 F CB 1.096 39.594 39.000 -0.835 0.000 1.170 110 F HN 0.524 nan 8.300 nan 0.000 0.478 111 F N -0.006 119.904 119.950 -0.068 0.000 2.773 111 F HA 0.574 5.100 4.527 -0.000 0.000 0.314 111 F C -1.558 174.416 175.800 0.290 0.000 1.160 111 F CA -1.928 56.175 58.000 0.170 0.000 0.920 111 F CB 0.485 39.508 39.000 0.039 0.000 1.323 111 F HN 0.851 nan 8.300 nan 0.000 0.457 112 C N 1.393 121.029 119.300 0.560 0.000 2.355 112 C HA 0.672 5.132 4.460 -0.000 0.000 0.332 112 C C 1.241 176.481 174.990 0.417 0.000 1.255 112 C CA 0.610 59.902 59.018 0.457 0.000 1.792 112 C CB 0.702 28.688 27.740 0.409 0.000 2.300 112 C HN 1.031 nan 8.230 nan 0.000 0.515 113 T N 1.950 116.705 114.554 0.335 0.000 3.069 113 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 113 T C 0.262 175.008 174.700 0.078 0.000 1.053 113 T CA -0.206 62.042 62.100 0.247 0.000 0.964 113 T CB -0.334 68.681 68.868 0.246 0.000 1.005 113 T HN 0.630 nan 8.240 nan 0.000 0.532 114 F N 3.929 123.823 119.950 -0.094 0.000 2.607 114 F HA 0.297 4.824 4.527 -0.001 0.000 0.374 114 F C -2.297 173.175 175.800 -0.548 0.000 1.104 114 F CA -2.268 55.484 58.000 -0.412 0.000 1.296 114 F CB 0.371 39.029 39.000 -0.570 0.000 1.085 114 F HN -0.043 nan 8.300 nan 0.000 0.584 115 P HA 0.098 nan 4.420 nan 0.000 0.260 115 P C 0.418 177.587 177.300 -0.217 0.000 1.172 115 P CA 1.788 64.504 63.100 -0.641 0.000 0.760 115 P CB 0.283 31.493 31.700 -0.816 0.000 0.773 116 G N 2.390 111.157 108.800 -0.055 0.000 2.253 116 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 116 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 116 G C 1.023 176.075 174.900 0.253 0.000 0.998 116 G CA 0.177 45.339 45.100 0.103 0.000 0.621 116 G HN 0.673 nan 8.290 nan 0.000 0.524 117 H N 0.736 119.863 119.070 0.095 0.000 2.497 117 H HA 0.070 4.626 4.556 -0.000 0.000 0.282 117 H C 2.893 178.266 175.328 0.075 0.000 1.003 117 H CA 1.041 57.152 56.048 0.106 0.000 1.307 117 H CB 0.222 30.097 29.762 0.187 0.000 1.437 117 H HN 0.605 nan 8.280 nan 0.000 0.544 118 S N 1.121 116.936 115.700 0.193 0.000 2.419 118 S HA -0.120 4.349 4.470 -0.000 0.000 0.233 118 S C 2.285 176.917 174.600 0.053 0.000 1.016 118 S CA 0.707 58.989 58.200 0.138 0.000 0.974 118 S CB -0.207 63.023 63.200 0.050 0.000 0.786 118 S HN 0.412 nan 8.310 nan 0.000 0.492 119 A N 1.395 124.231 122.820 0.026 0.000 2.067 119 A HA 0.265 4.585 4.320 -0.000 0.000 0.219 119 A C 2.156 179.743 177.584 0.006 0.000 1.158 119 A CA 1.099 53.134 52.037 -0.003 0.000 0.661 119 A CB -0.485 18.511 19.000 -0.008 0.000 0.801 119 A HN 0.596 nan 8.150 nan 0.000 0.452 120 L N -2.423 118.812 121.223 0.020 0.000 2.467 120 L HA 0.284 4.624 4.340 -0.000 0.000 0.213 120 L C 0.879 177.755 176.870 0.009 0.000 1.053 120 L CA 0.099 54.940 54.840 0.001 0.000 0.847 120 L CB -0.274 41.769 42.059 -0.028 0.000 1.075 120 L HN 0.221 nan 8.230 nan 0.000 0.479 121 M N 3.466 123.081 119.600 0.024 0.000 2.852 121 M HA 0.237 4.717 4.480 -0.000 0.000 0.321 121 M C -0.635 175.843 176.300 0.297 0.000 1.337 121 M CA 0.082 55.391 55.300 0.014 0.000 1.406 121 M CB 0.202 32.669 32.600 -0.221 0.000 1.152 121 M HN 0.074 nan 8.290 nan 0.000 0.508 122 K N 1.253 121.811 120.400 0.263 0.000 2.579 122 K HA 0.917 5.237 4.320 -0.000 0.000 0.284 122 K C -1.213 175.246 176.600 -0.236 0.000 0.990 122 K CA -0.644 55.700 56.287 0.096 0.000 0.880 122 K CB 1.781 34.309 32.500 0.046 0.000 1.488 122 K HN 0.484 nan 8.250 nan 0.000 0.425 123 G N -0.213 108.108 108.800 -0.798 0.000 2.495 123 G HA2 0.489 4.448 3.960 -0.000 0.000 0.294 123 G HA3 0.489 4.448 3.960 -0.000 0.000 0.294 123 G C -1.480 172.954 174.900 -0.777 0.000 1.397 123 G CA -0.273 44.290 45.100 -0.895 0.000 0.790 123 G HN 0.908 nan 8.290 nan 0.000 0.486 124 T N -1.648 112.734 114.554 -0.286 0.000 2.902 124 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 124 T C -0.419 174.413 174.700 0.220 0.000 1.009 124 T CA -0.639 61.449 62.100 -0.021 0.000 1.051 124 T CB 1.890 70.769 68.868 0.019 0.000 0.999 124 T HN 0.907 nan 8.240 nan 0.000 0.474 125 L N 1.596 122.983 121.223 0.274 0.000 2.365 125 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 125 L C -0.500 176.511 176.870 0.235 0.000 1.000 125 L CA -0.237 54.777 54.840 0.291 0.000 0.819 125 L CB 2.303 44.550 42.059 0.313 0.000 1.284 125 L HN 0.941 nan 8.230 nan 0.000 0.418 126 T N 4.416 119.059 114.554 0.149 0.000 2.903 126 T HA 0.426 4.776 4.350 -0.000 0.000 0.299 126 T C -1.670 173.070 174.700 0.066 0.000 1.093 126 T CA -0.574 61.614 62.100 0.146 0.000 1.002 126 T CB 1.384 70.317 68.868 0.108 0.000 1.127 126 T HN 0.535 nan 8.240 nan 0.000 0.488 127 L N 4.971 126.246 121.223 0.086 0.000 2.272 127 L HA 0.640 4.980 4.340 -0.000 0.000 0.289 127 L C -0.196 176.696 176.870 0.036 0.000 1.032 127 L CA -0.454 54.406 54.840 0.033 0.000 0.810 127 L CB 0.805 42.902 42.059 0.063 0.000 1.205 127 L HN 0.874 nan 8.230 nan 0.000 0.422 128 K N 0.000 120.409 120.400 0.016 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.300 56.287 0.021 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543