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 1e65_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP 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 51.992 52.037 -0.075 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 2 E N -1.367 118.829 120.200 -0.006 0.000 4.153 2 E HA -0.325 4.025 4.350 0.001 0.000 0.193 2 E C 0.677 177.325 176.600 0.079 0.000 1.249 2 E CA 2.347 58.768 56.400 0.035 0.000 2.292 2 E CB -1.572 28.133 29.700 0.007 0.000 1.844 2 E HN 1.206 nan 8.360 nan 0.000 0.356 3 c N 1.949 120.527 118.600 -0.037 0.000 2.563 3 c HA 0.522 5.093 4.570 0.001 0.000 0.307 3 c C 0.122 173.831 174.090 -0.635 0.000 1.371 3 c CA 0.103 56.372 56.329 -0.100 0.000 1.772 3 c CB -1.209 41.262 42.510 -0.064 0.000 2.283 3 c HN 0.419 nan 8.230 nan 0.000 0.570 4 S N -0.940 114.334 115.700 -0.710 0.000 2.537 4 S HA 0.758 5.228 4.470 0.001 0.000 0.271 4 S C -1.425 172.821 174.600 -0.589 0.000 1.148 4 S CA -0.548 57.143 58.200 -0.848 0.000 0.868 4 S CB 1.715 64.631 63.200 -0.473 0.000 1.115 4 S HN 0.087 nan 8.310 nan 0.000 0.461 5 V N 1.130 120.704 119.914 -0.568 0.000 2.925 5 V HA 0.634 4.755 4.120 0.001 0.000 0.311 5 V C -1.889 174.021 176.094 -0.306 0.000 1.104 5 V CA -0.612 61.509 62.300 -0.299 0.000 0.954 5 V CB 2.244 33.981 31.823 -0.144 0.000 1.022 5 V HN 1.064 nan 8.190 nan 0.000 0.427 6 D N 4.611 124.884 120.400 -0.212 0.000 2.217 6 D HA 0.596 5.236 4.640 0.001 0.000 0.243 6 D C -0.614 175.587 176.300 -0.165 0.000 1.054 6 D CA 0.272 54.162 54.000 -0.183 0.000 0.838 6 D CB 2.247 42.974 40.800 -0.121 0.000 1.162 6 D HN 0.598 nan 8.370 nan 0.000 0.472 7 I N 0.589 121.052 120.570 -0.178 0.000 2.769 7 I HA 0.293 4.464 4.170 0.001 0.000 0.298 7 I C -1.473 174.627 176.117 -0.027 0.000 1.128 7 I CA -0.531 60.678 61.300 -0.152 0.000 1.031 7 I CB 1.816 39.604 38.000 -0.353 0.000 1.235 7 I HN 0.126 nan 8.210 nan 0.000 0.423 8 Q N 4.589 124.433 119.800 0.073 0.000 2.356 8 Q HA 0.624 4.964 4.340 0.001 0.000 0.270 8 Q C -0.819 175.328 176.000 0.245 0.000 1.058 8 Q CA -0.972 54.915 55.803 0.140 0.000 0.802 8 Q CB 2.386 31.183 28.738 0.097 0.000 1.303 8 Q HN 0.825 nan 8.270 nan 0.000 0.444 9 G N 1.761 110.657 108.800 0.159 0.000 2.461 9 G HA2 0.518 4.479 3.960 0.001 0.000 0.323 9 G HA3 0.518 4.479 3.960 0.001 0.000 0.323 9 G C -0.797 173.996 174.900 -0.179 0.000 1.229 9 G CA -0.394 44.601 45.100 -0.176 0.000 0.941 9 G HN 0.635 nan 8.290 nan 0.000 0.477 10 N N 0.015 118.627 118.700 -0.147 0.000 2.815 10 N HA 0.315 5.055 4.740 0.001 0.000 0.315 10 N C -0.076 175.473 175.510 0.064 0.000 1.320 10 N CA -0.971 52.080 53.050 0.002 0.000 0.846 10 N CB 0.938 39.441 38.487 0.026 0.000 1.344 10 N HN 0.143 nan 8.380 nan 0.000 0.593 11 D N -0.844 119.617 120.400 0.101 0.000 2.378 11 D HA -0.029 4.612 4.640 0.001 0.000 0.227 11 D C 0.139 176.446 176.300 0.011 0.000 1.012 11 D CA 0.899 54.948 54.000 0.081 0.000 0.905 11 D CB -0.042 40.808 40.800 0.084 0.000 0.895 11 D HN 0.549 nan 8.370 nan 0.000 0.532 12 Q N -0.234 119.556 119.800 -0.016 0.000 2.201 12 Q HA 0.256 4.596 4.340 0.001 0.000 0.217 12 Q C 0.301 176.239 176.000 -0.103 0.000 0.860 12 Q CA -0.279 55.498 55.803 -0.044 0.000 0.984 12 Q CB 0.253 28.975 28.738 -0.027 0.000 1.095 12 Q HN 0.088 nan 8.270 nan 0.000 0.477 13 M N 0.779 120.285 119.600 -0.157 0.000 2.249 13 M HA -0.316 4.165 4.480 0.001 0.000 0.198 13 M C -1.524 174.575 176.300 -0.336 0.000 0.394 13 M CA 0.864 55.968 55.300 -0.326 0.000 0.427 13 M CB -0.606 31.779 32.600 -0.358 0.000 1.307 13 M HN 0.254 nan 8.290 nan 0.000 0.924 14 Q N -0.053 119.565 119.800 -0.303 0.000 2.421 14 Q HA 0.660 5.000 4.340 0.001 0.000 0.280 14 Q C -1.267 174.598 176.000 -0.224 0.000 1.085 14 Q CA -0.843 54.820 55.803 -0.234 0.000 0.807 14 Q CB 1.849 30.537 28.738 -0.083 0.000 1.405 14 Q HN 0.317 nan 8.270 nan 0.000 0.419 15 F N 1.712 121.622 119.950 -0.068 0.000 2.399 15 F HA 0.192 4.719 4.527 0.001 0.000 0.328 15 F C 1.440 177.261 175.800 0.035 0.000 1.084 15 F CA -1.060 56.939 58.000 -0.002 0.000 1.053 15 F CB 0.916 40.004 39.000 0.145 0.000 1.209 15 F HN 0.593 nan 8.300 nan 0.000 0.502 16 N N -0.374 118.491 118.700 0.275 0.000 2.494 16 N HA -0.074 4.667 4.740 0.001 0.000 0.182 16 N C 0.194 175.798 175.510 0.156 0.000 1.076 16 N CA 0.553 53.696 53.050 0.155 0.000 0.908 16 N CB 0.073 38.617 38.487 0.094 0.000 0.967 16 N HN 0.490 nan 8.380 nan 0.000 0.449 17 T N -0.715 113.969 114.554 0.216 0.000 2.894 17 T HA 0.429 4.780 4.350 0.001 0.000 0.309 17 T C -1.043 173.881 174.700 0.374 0.000 1.208 17 T CA -0.745 61.488 62.100 0.221 0.000 1.016 17 T CB 1.028 69.986 68.868 0.150 0.000 1.192 17 T HN 0.120 nan 8.240 nan 0.000 0.491 18 N N 1.049 119.926 118.700 0.295 0.000 2.197 18 N HA 0.557 5.298 4.740 0.001 0.000 0.228 18 N C -0.790 174.849 175.510 0.215 0.000 1.212 18 N CA -0.326 52.862 53.050 0.229 0.000 0.883 18 N CB 1.475 40.023 38.487 0.102 0.000 1.107 18 N HN 0.660 nan 8.380 nan 0.000 0.519 19 A N 0.769 123.780 122.820 0.319 0.000 2.465 19 A HA 0.616 4.936 4.320 0.001 0.000 0.292 19 A C -1.397 176.364 177.584 0.294 0.000 1.041 19 A CA -0.432 51.776 52.037 0.285 0.000 0.718 19 A CB 0.962 20.054 19.000 0.153 0.000 1.266 19 A HN 0.098 nan 8.150 nan 0.000 0.403 20 I N 1.546 122.311 120.570 0.325 0.000 2.509 20 I HA 0.487 4.657 4.170 0.001 0.000 0.293 20 I C -0.288 175.893 176.117 0.107 0.000 1.020 20 I CA -0.454 60.956 61.300 0.184 0.000 1.088 20 I CB 2.698 40.782 38.000 0.140 0.000 1.267 20 I HN 0.591 nan 8.210 nan 0.000 0.430 21 T N 5.173 119.754 114.554 0.045 0.000 2.770 21 T HA 0.431 4.781 4.350 0.001 0.000 0.283 21 T C -0.397 174.230 174.700 -0.121 0.000 0.988 21 T CA -0.427 61.668 62.100 -0.007 0.000 0.957 21 T CB 1.597 70.482 68.868 0.028 0.000 0.930 21 T HN 0.147 nan 8.240 nan 0.000 0.443 22 V N 3.731 123.507 119.914 -0.230 0.000 2.370 22 V HA 0.270 4.391 4.120 0.001 0.000 0.283 22 V C 0.191 176.202 176.094 -0.138 0.000 1.023 22 V CA -0.918 61.143 62.300 -0.399 0.000 0.857 22 V CB 1.482 32.959 31.823 -0.576 0.000 0.985 22 V HN 0.813 nan 8.190 nan 0.000 0.443 23 D N 3.894 124.261 120.400 -0.055 0.000 2.390 23 D HA 0.092 4.733 4.640 0.001 0.000 0.249 23 D C 1.118 177.412 176.300 -0.010 0.000 1.144 23 D CA 0.145 54.141 54.000 -0.007 0.000 0.880 23 D CB 1.190 42.005 40.800 0.025 0.000 1.182 23 D HN 0.460 nan 8.370 nan 0.000 0.451 24 K N 1.205 121.603 120.400 -0.003 0.000 2.211 24 K HA -0.133 4.188 4.320 0.001 0.000 0.204 24 K C 1.803 178.407 176.600 0.006 0.000 1.047 24 K CA 1.362 57.651 56.287 0.003 0.000 0.935 24 K CB 0.072 32.578 32.500 0.010 0.000 0.728 24 K HN 0.480 nan 8.250 nan 0.000 0.452 25 S N -0.010 115.695 115.700 0.008 0.000 2.474 25 S HA -0.059 4.411 4.470 0.001 0.000 0.235 25 S C 0.959 175.563 174.600 0.007 0.000 0.997 25 S CA 0.153 58.357 58.200 0.008 0.000 0.949 25 S CB -0.546 62.659 63.200 0.007 0.000 0.766 25 S HN 0.162 nan 8.310 nan 0.000 0.517 26 c N 2.928 121.536 118.600 0.014 0.000 2.632 26 c HA 0.294 4.864 4.570 0.001 0.000 0.415 26 c C 1.782 175.872 174.090 0.001 0.000 1.332 26 c CA -0.594 55.745 56.329 0.016 0.000 1.874 26 c CB 0.206 42.753 42.510 0.063 0.000 2.596 26 c HN 0.540 nan 8.230 nan 0.000 0.590 27 K N 0.850 121.243 120.400 -0.011 0.000 2.137 27 K HA -0.007 4.313 4.320 0.001 0.000 0.202 27 K C 0.551 177.132 176.600 -0.031 0.000 1.052 27 K CA 1.074 57.352 56.287 -0.015 0.000 0.961 27 K CB 0.136 32.625 32.500 -0.017 0.000 0.741 27 K HN 0.735 nan 8.250 nan 0.000 0.452 28 Q N -0.885 118.879 119.800 -0.061 0.000 2.495 28 Q HA 0.411 4.752 4.340 0.001 0.000 0.287 28 Q C -1.579 174.324 176.000 -0.161 0.000 1.078 28 Q CA -0.866 54.861 55.803 -0.127 0.000 0.793 28 Q CB 2.166 30.825 28.738 -0.130 0.000 1.459 28 Q HN -0.081 nan 8.270 nan 0.000 0.422 29 F N 0.336 119.913 119.950 -0.622 0.000 2.547 29 F HA 0.482 5.010 4.527 0.001 0.000 0.316 29 F C -1.025 174.380 175.800 -0.660 0.000 1.121 29 F CA -0.236 57.353 58.000 -0.685 0.000 0.911 29 F CB 2.228 40.656 39.000 -0.953 0.000 1.179 29 F HN 0.358 nan 8.300 nan 0.000 0.443 30 T N 5.223 119.253 114.554 -0.874 0.000 2.807 30 T HA 0.593 4.943 4.350 0.001 0.000 0.279 30 T C -1.076 173.211 174.700 -0.689 0.000 0.993 30 T CA -0.540 61.202 62.100 -0.596 0.000 0.970 30 T CB 1.522 70.132 68.868 -0.430 0.000 0.950 30 T HN 0.305 nan 8.240 nan 0.000 0.441 31 V N 4.779 124.383 119.914 -0.516 0.000 2.417 31 V HA 0.433 4.553 4.120 0.001 0.000 0.291 31 V C -0.260 175.562 176.094 -0.453 0.000 1.024 31 V CA -1.025 60.905 62.300 -0.616 0.000 0.861 31 V CB 1.487 32.674 31.823 -1.060 0.000 0.985 31 V HN 0.774 nan 8.190 nan 0.000 0.436 32 N N 4.387 122.860 118.700 -0.377 0.000 2.469 32 N HA 0.456 5.197 4.740 0.001 0.000 0.253 32 N C -0.949 174.441 175.510 -0.200 0.000 0.970 32 N CA -0.395 52.510 53.050 -0.242 0.000 0.940 32 N CB 2.393 40.764 38.487 -0.194 0.000 1.128 32 N HN 0.530 nan 8.380 nan 0.000 0.503 33 L N 2.282 123.429 121.223 -0.126 0.000 2.295 33 L HA 0.507 4.847 4.340 0.001 0.000 0.285 33 L C 0.035 176.932 176.870 0.044 0.000 1.035 33 L CA -0.166 54.654 54.840 -0.033 0.000 0.806 33 L CB 1.063 43.151 42.059 0.049 0.000 1.214 33 L HN 0.555 nan 8.230 nan 0.000 0.426 34 S N 2.603 118.352 115.700 0.082 0.000 2.632 34 S HA 0.561 5.032 4.470 0.001 0.000 0.289 34 S C -1.007 173.723 174.600 0.217 0.000 1.115 34 S CA -0.696 57.577 58.200 0.122 0.000 0.889 34 S CB 1.551 64.793 63.200 0.069 0.000 1.116 34 S HN 0.754 nan 8.310 nan 0.000 0.486 35 H N 2.136 121.271 119.070 0.108 0.000 2.854 35 H HA 0.505 5.062 4.556 0.001 0.000 0.275 35 H C -2.990 172.390 175.328 0.086 0.000 1.198 35 H CA -2.068 54.065 56.048 0.142 0.000 1.489 35 H CB 1.163 31.008 29.762 0.139 0.000 1.519 35 H HN 0.486 nan 8.280 nan 0.000 0.503 36 P HA 0.360 nan 4.420 nan 0.000 0.269 36 P C 0.514 177.963 177.300 0.249 0.000 1.215 36 P CA 0.775 63.990 63.100 0.192 0.000 0.780 36 P CB 1.536 33.311 31.700 0.125 0.000 0.898 37 G N 1.853 110.728 108.800 0.124 0.000 2.280 37 G HA2 -0.119 3.842 3.960 0.001 0.000 0.277 37 G HA3 -0.119 3.842 3.960 0.001 0.000 0.277 37 G C -0.053 174.857 174.900 0.017 0.000 1.288 37 G CA -0.277 44.881 45.100 0.097 0.000 1.075 37 G HN 0.471 nan 8.290 nan 0.000 0.480 38 N N -0.898 117.801 118.700 -0.001 0.000 2.272 38 N HA 0.158 4.898 4.740 0.001 0.000 0.228 38 N C 0.689 176.161 175.510 -0.064 0.000 1.206 38 N CA -0.017 53.013 53.050 -0.033 0.000 0.855 38 N CB 0.844 39.326 38.487 -0.009 0.000 1.248 38 N HN 0.413 nan 8.380 nan 0.000 0.476 39 L N 4.040 125.229 121.223 -0.058 0.000 2.426 39 L HA 0.248 4.589 4.340 0.001 0.000 0.271 39 L C -1.918 174.872 176.870 -0.134 0.000 1.169 39 L CA -1.263 53.539 54.840 -0.063 0.000 0.836 39 L CB 0.342 42.389 42.059 -0.020 0.000 1.112 39 L HN -0.065 nan 8.230 nan 0.000 0.465 40 P HA 0.060 nan 4.420 nan 0.000 0.276 40 P C -0.037 177.219 177.300 -0.074 0.000 1.252 40 P CA -0.609 62.442 63.100 -0.081 0.000 0.802 40 P CB 1.082 32.764 31.700 -0.030 0.000 1.035 41 K N 1.885 122.257 120.400 -0.046 0.000 2.113 41 K HA -0.234 4.087 4.320 0.001 0.000 0.208 41 K C 1.629 178.298 176.600 0.115 0.000 1.047 41 K CA 2.489 58.782 56.287 0.010 0.000 0.928 41 K CB -0.497 32.035 32.500 0.054 0.000 0.716 41 K HN 0.559 nan 8.250 nan 0.000 0.446 42 N N -1.106 117.684 118.700 0.151 0.000 2.515 42 N HA -0.080 4.660 4.740 0.001 0.000 0.185 42 N C 1.088 176.795 175.510 0.328 0.000 1.109 42 N CA 0.676 53.893 53.050 0.279 0.000 0.903 42 N CB 0.436 39.025 38.487 0.169 0.000 0.969 42 N HN -0.028 nan 8.380 nan 0.000 0.450 43 V N -0.678 119.322 119.914 0.144 0.000 2.627 43 V HA 0.234 4.355 4.120 0.001 0.000 0.239 43 V C 0.756 176.799 176.094 -0.085 0.000 1.077 43 V CA 0.702 63.069 62.300 0.110 0.000 1.103 43 V CB -0.049 31.803 31.823 0.048 0.000 0.802 43 V HN 0.357 nan 8.190 nan 0.000 0.482 44 M N 1.328 120.772 119.600 -0.260 0.000 3.101 44 M HA 0.543 5.023 4.480 0.001 0.000 0.307 44 M C 0.155 176.090 176.300 -0.608 0.000 1.315 44 M CA -0.657 54.400 55.300 -0.405 0.000 0.734 44 M CB 0.081 32.598 32.600 -0.138 0.000 1.392 44 M HN 0.169 nan 8.290 nan 0.000 0.496 45 G N 0.646 108.854 108.800 -0.986 0.000 2.467 45 G HA2 0.444 4.404 3.960 0.001 0.000 0.257 45 G HA3 0.444 4.404 3.960 0.001 0.000 0.257 45 G C -0.902 173.802 174.900 -0.326 0.000 1.227 45 G CA -0.144 44.705 45.100 -0.418 0.000 0.835 45 G HN 0.605 nan 8.290 nan 0.000 0.556 46 H N 0.398 119.557 119.070 0.149 0.000 2.717 46 H HA 0.434 4.991 4.556 0.001 0.000 0.366 46 H C -0.166 175.324 175.328 0.271 0.000 1.132 46 H CA -0.884 55.272 56.048 0.179 0.000 1.180 46 H CB 2.285 32.094 29.762 0.078 0.000 1.678 46 H HN 0.692 nan 8.280 nan 0.000 0.537 47 N N 0.411 119.383 118.700 0.453 0.000 2.571 47 N HA 0.232 4.973 4.740 0.001 0.000 0.273 47 N C -1.565 174.253 175.510 0.513 0.000 1.340 47 N CA -0.993 52.308 53.050 0.418 0.000 0.789 47 N CB 1.784 40.477 38.487 0.343 0.000 1.514 47 N HN 0.613 nan 8.380 nan 0.000 0.499 48 W N 1.017 122.459 121.300 0.237 0.000 2.538 48 W HA 0.702 5.363 4.660 0.001 0.000 0.322 48 W C -1.896 174.646 176.519 0.039 0.000 1.028 48 W CA -0.542 56.907 57.345 0.172 0.000 1.228 48 W CB 1.116 30.590 29.460 0.024 0.000 1.356 48 W HN 0.348 nan 8.180 nan 0.000 0.452 49 V N 7.500 127.098 119.914 -0.527 0.000 2.680 49 V HA 0.526 4.647 4.120 0.001 0.000 0.309 49 V C -1.037 174.386 176.094 -1.118 0.000 1.052 49 V CA -1.053 60.847 62.300 -0.666 0.000 0.908 49 V CB 1.589 32.994 31.823 -0.697 0.000 1.001 49 V HN 0.443 nan 8.190 nan 0.000 0.431 50 L N 4.625 125.420 121.223 -0.714 0.000 2.362 50 L HA 0.927 5.268 4.340 0.001 0.000 0.275 50 L C -0.076 176.706 176.870 -0.146 0.000 0.998 50 L CA 0.502 55.023 54.840 -0.531 0.000 0.820 50 L CB 1.917 43.633 42.059 -0.571 0.000 1.270 50 L HN 0.922 nan 8.230 nan 0.000 0.415 51 S N 1.038 116.804 115.700 0.110 0.000 2.688 51 S HA 0.717 5.188 4.470 0.001 0.000 0.275 51 S C -0.365 174.386 174.600 0.251 0.000 1.175 51 S CA -0.180 58.141 58.200 0.201 0.000 0.818 51 S CB 0.998 64.360 63.200 0.270 0.000 1.157 51 S HN 0.878 nan 8.310 nan 0.000 0.482 52 T N -1.174 113.477 114.554 0.160 0.000 2.860 52 T HA 0.586 4.937 4.350 0.001 0.000 0.299 52 T C 1.666 176.352 174.700 -0.023 0.000 1.045 52 T CA -0.195 61.898 62.100 -0.012 0.000 1.071 52 T CB 0.453 69.255 68.868 -0.110 0.000 0.985 52 T HN 1.360 nan 8.240 nan 0.000 0.537 53 A N 1.670 124.435 122.820 -0.091 0.000 1.948 53 A HA 0.059 4.380 4.320 0.001 0.000 0.220 53 A C 2.622 180.144 177.584 -0.104 0.000 1.177 53 A CA 1.962 53.944 52.037 -0.091 0.000 0.636 53 A CB -1.520 17.419 19.000 -0.102 0.000 0.815 53 A HN 1.293 nan 8.150 nan 0.000 0.449 54 A N -0.934 121.829 122.820 -0.095 0.000 2.067 54 A HA -0.092 4.229 4.320 0.001 0.000 0.219 54 A C 1.592 179.132 177.584 -0.074 0.000 1.158 54 A CA 1.679 53.667 52.037 -0.082 0.000 0.661 54 A CB -0.277 18.680 19.000 -0.071 0.000 0.801 54 A HN 0.436 nan 8.150 nan 0.000 0.452 55 D N -1.394 118.970 120.400 -0.060 0.000 2.367 55 D HA 0.044 4.684 4.640 0.001 0.000 0.207 55 D C 1.699 177.949 176.300 -0.084 0.000 1.034 55 D CA 0.308 54.284 54.000 -0.041 0.000 0.861 55 D CB -0.048 40.760 40.800 0.013 0.000 0.943 55 D HN 0.521 nan 8.370 nan 0.000 0.515 56 M N 0.624 120.117 119.600 -0.179 0.000 2.080 56 M HA -0.300 4.181 4.480 0.001 0.000 0.260 56 M C 2.108 178.136 176.300 -0.453 0.000 1.068 56 M CA 1.688 56.696 55.300 -0.487 0.000 1.109 56 M CB 0.150 32.365 32.600 -0.642 0.000 1.342 56 M HN -0.170 nan 8.290 nan 0.000 0.405 57 Q N 0.164 119.797 119.800 -0.279 0.000 2.084 57 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 57 Q C 1.785 177.703 176.000 -0.138 0.000 0.978 57 Q CA 2.433 58.113 55.803 -0.204 0.000 0.844 57 Q CB -0.953 27.701 28.738 -0.141 0.000 0.898 57 Q HN 0.612 nan 8.270 nan 0.000 0.426 58 G N -0.658 108.082 108.800 -0.101 0.000 2.408 58 G HA2 -0.102 3.859 3.960 0.001 0.000 0.215 58 G HA3 -0.102 3.859 3.960 0.001 0.000 0.215 58 G C 1.422 176.307 174.900 -0.024 0.000 1.156 58 G CA 0.689 45.757 45.100 -0.052 0.000 0.793 58 G HN 0.280 nan 8.290 nan 0.000 0.535 59 V N 0.612 120.520 119.914 -0.009 0.000 2.295 59 V HA -0.167 3.953 4.120 0.001 0.000 0.246 59 V C 2.979 179.124 176.094 0.085 0.000 1.049 59 V CA 1.430 63.776 62.300 0.077 0.000 1.024 59 V CB -0.376 31.583 31.823 0.227 0.000 0.648 59 V HN 0.230 nan 8.190 nan 0.000 0.447 60 V N -0.285 119.635 119.914 0.011 0.000 2.261 60 V HA -0.288 3.832 4.120 0.001 0.000 0.246 60 V C 2.603 178.694 176.094 -0.004 0.000 1.047 60 V CA 2.759 65.067 62.300 0.013 0.000 1.015 60 V CB -0.897 30.860 31.823 -0.110 0.000 0.642 60 V HN 0.604 nan 8.190 nan 0.000 0.446 61 T N -0.278 114.258 114.554 -0.030 0.000 2.652 61 T HA -0.208 4.143 4.350 0.001 0.000 0.267 61 T C 1.624 176.323 174.700 -0.002 0.000 1.039 61 T CA 1.853 63.938 62.100 -0.025 0.000 1.153 61 T CB -0.406 68.440 68.868 -0.035 0.000 0.863 61 T HN 0.478 nan 8.240 nan 0.000 0.428 62 D N 0.461 120.866 120.400 0.007 0.000 2.269 62 D HA 0.033 4.673 4.640 0.001 0.000 0.208 62 D C 2.239 178.562 176.300 0.037 0.000 0.963 62 D CA 0.812 54.822 54.000 0.016 0.000 0.864 62 D CB -0.623 40.185 40.800 0.013 0.000 0.936 62 D HN 0.483 nan 8.370 nan 0.000 0.505 63 G N 0.641 109.477 108.800 0.059 0.000 2.394 63 G HA2 -0.230 3.730 3.960 0.001 0.000 0.214 63 G HA3 -0.230 3.730 3.960 0.001 0.000 0.214 63 G C 1.631 176.630 174.900 0.165 0.000 1.176 63 G CA 0.375 45.536 45.100 0.103 0.000 0.786 63 G HN 0.163 nan 8.290 nan 0.000 0.533 64 M N 0.798 120.454 119.600 0.094 0.000 2.108 64 M HA -0.037 4.444 4.480 0.001 0.000 0.261 64 M C 2.797 179.175 176.300 0.129 0.000 1.066 64 M CA 1.722 57.059 55.300 0.061 0.000 1.107 64 M CB -0.056 32.511 32.600 -0.055 0.000 1.356 64 M HN 0.302 nan 8.290 nan 0.000 0.406 65 A N -1.237 121.621 122.820 0.064 0.000 2.015 65 A HA -0.102 4.218 4.320 0.001 0.000 0.219 65 A C 2.052 179.655 177.584 0.032 0.000 1.163 65 A CA 1.865 53.925 52.037 0.039 0.000 0.646 65 A CB -0.653 18.356 19.000 0.016 0.000 0.806 65 A HN 0.533 nan 8.150 nan 0.000 0.448 66 S N -0.930 114.793 115.700 0.038 0.000 2.481 66 S HA 0.353 4.823 4.470 0.001 0.000 0.231 66 S C 1.151 175.693 174.600 -0.098 0.000 0.996 66 S CA 0.713 58.902 58.200 -0.018 0.000 0.942 66 S CB -0.591 62.600 63.200 -0.016 0.000 0.768 66 S HN 1.701 nan 8.310 nan 0.000 0.520 67 G N 0.866 109.581 108.800 -0.142 0.000 2.758 67 G HA2 -0.159 3.801 3.960 0.001 0.000 0.686 67 G HA3 -0.159 3.801 3.960 0.001 0.000 0.686 67 G C 0.085 174.464 174.900 -0.868 0.000 1.389 67 G CA -0.246 44.638 45.100 -0.360 0.000 0.845 67 G HN 0.287 nan 8.290 nan 0.000 0.572 68 L N -0.041 120.627 121.223 -0.925 0.000 2.131 68 L HA 0.041 4.381 4.340 0.001 0.000 0.210 68 L C 2.291 178.942 176.870 -0.365 0.000 1.092 68 L CA 2.854 57.219 54.840 -0.792 0.000 0.759 68 L CB -0.467 41.401 42.059 -0.319 0.000 0.903 68 L HN 0.690 nan 8.230 nan 0.000 0.435 69 D N -0.193 120.058 120.400 -0.248 0.000 2.265 69 D HA -0.146 4.495 4.640 0.001 0.000 0.208 69 D C 0.923 177.151 176.300 -0.119 0.000 0.977 69 D CA 0.910 54.828 54.000 -0.137 0.000 0.871 69 D CB 0.201 40.941 40.800 -0.100 0.000 0.925 69 D HN 0.388 nan 8.370 nan 0.000 0.485 70 K N 0.966 121.266 120.400 -0.166 0.000 2.498 70 K HA 0.055 4.375 4.320 0.001 0.000 0.207 70 K C -0.279 176.267 176.600 -0.091 0.000 1.033 70 K CA -0.252 55.974 56.287 -0.102 0.000 1.138 70 K CB 0.656 33.103 32.500 -0.087 0.000 0.860 70 K HN -0.132 nan 8.250 nan 0.000 0.490 71 D N 0.614 120.947 120.400 -0.111 0.000 2.811 71 D HA -0.221 4.420 4.640 0.001 0.000 0.231 71 D C -0.727 175.629 176.300 0.094 0.000 1.157 71 D CA 0.683 54.683 54.000 0.001 0.000 0.716 71 D CB -1.740 39.115 40.800 0.092 0.000 1.077 71 D HN 0.322 nan 8.370 nan 0.000 0.428 72 Y N -2.659 117.639 120.300 -0.004 0.000 3.225 72 Y HA -0.275 4.277 4.550 0.002 0.000 0.211 72 Y C 0.520 176.412 175.900 -0.012 0.000 1.223 72 Y CA 0.596 58.676 58.100 -0.034 0.000 1.284 72 Y CB -1.364 37.058 38.460 -0.064 0.000 1.367 72 Y HN 0.371 nan 8.280 nan 0.000 0.566 73 L N 0.239 121.503 121.223 0.070 0.000 2.408 73 L HA 0.357 4.698 4.340 0.001 0.000 0.268 73 L C 0.134 176.994 176.870 -0.016 0.000 0.986 73 L CA -1.168 53.678 54.840 0.010 0.000 0.820 73 L CB 2.098 44.099 42.059 -0.097 0.000 1.303 73 L HN 0.073 nan 8.230 nan 0.000 0.411 74 K N 4.485 124.879 120.400 -0.010 0.000 2.368 74 K HA 0.282 4.602 4.320 0.001 0.000 0.282 74 K C -2.336 174.248 176.600 -0.027 0.000 1.035 74 K CA -1.176 55.103 56.287 -0.012 0.000 0.973 74 K CB 0.901 33.401 32.500 0.000 0.000 0.957 74 K HN 0.168 nan 8.250 nan 0.000 0.474 75 P HA -0.047 nan 4.420 nan 0.000 0.265 75 P C -1.108 176.191 177.300 -0.002 0.000 1.193 75 P CA 0.367 63.461 63.100 -0.010 0.000 0.765 75 P CB 0.341 32.040 31.700 -0.002 0.000 0.823 76 D N -0.279 120.126 120.400 0.008 0.000 2.708 76 D HA -0.187 4.454 4.640 0.001 0.000 0.236 76 D C -0.182 176.128 176.300 0.016 0.000 1.146 76 D CA 0.943 54.956 54.000 0.022 0.000 0.662 76 D CB -0.762 40.052 40.800 0.024 0.000 1.059 76 D HN 0.472 nan 8.370 nan 0.000 0.428 77 D N 0.477 120.879 120.400 0.003 0.000 2.363 77 D HA 0.059 4.699 4.640 0.001 0.000 0.263 77 D C 1.287 177.602 176.300 0.025 0.000 1.258 77 D CA 0.228 54.233 54.000 0.009 0.000 0.907 77 D CB 0.775 41.574 40.800 -0.003 0.000 1.107 77 D HN 0.162 nan 8.370 nan 0.000 0.495 78 S N 3.619 119.337 115.700 0.029 0.000 2.561 78 S HA -0.052 4.418 4.470 0.001 0.000 0.225 78 S C 1.517 176.142 174.600 0.042 0.000 0.977 78 S CA 0.170 58.392 58.200 0.036 0.000 0.926 78 S CB 0.073 63.292 63.200 0.031 0.000 0.769 78 S HN 0.485 nan 8.310 nan 0.000 0.533 79 R N 0.713 121.239 120.500 0.042 0.000 2.236 79 R HA 0.169 4.509 4.340 0.001 0.000 0.208 79 R C -0.203 176.138 176.300 0.068 0.000 1.036 79 R CA 0.330 56.462 56.100 0.054 0.000 1.001 79 R CB -0.187 30.145 30.300 0.053 0.000 0.896 79 R HN 0.281 nan 8.270 nan 0.000 0.464 80 V N 2.200 122.148 119.914 0.057 0.000 2.389 80 V HA 0.066 4.186 4.120 0.001 0.000 0.264 80 V C 1.433 177.558 176.094 0.051 0.000 1.049 80 V CA 0.011 62.342 62.300 0.051 0.000 0.932 80 V CB 1.060 32.901 31.823 0.030 0.000 1.011 80 V HN 0.193 nan 8.190 nan 0.000 0.475 81 I N 3.590 124.163 120.570 0.005 0.000 2.315 81 I HA 0.082 4.252 4.170 0.001 0.000 0.248 81 I C 1.119 177.208 176.117 -0.047 0.000 1.117 81 I CA 1.376 62.650 61.300 -0.044 0.000 1.404 81 I CB 0.064 37.979 38.000 -0.142 0.000 1.071 81 I HN 0.721 nan 8.210 nan 0.000 0.419 82 A N -0.285 122.516 122.820 -0.032 0.000 2.608 82 A HA 0.679 5.000 4.320 0.001 0.000 0.292 82 A C -1.383 176.314 177.584 0.188 0.000 1.066 82 A CA -0.495 51.587 52.037 0.074 0.000 0.676 82 A CB 0.980 20.002 19.000 0.036 0.000 1.277 82 A HN 0.479 nan 8.150 nan 0.000 0.413 83 H N -1.752 117.418 119.070 0.167 0.000 3.060 83 H HA 0.730 5.286 4.556 0.001 0.000 0.330 83 H C -0.189 175.272 175.328 0.222 0.000 1.305 83 H CA -0.166 55.993 56.048 0.186 0.000 1.209 83 H CB 0.684 30.490 29.762 0.074 0.000 1.913 83 H HN 0.997 nan 8.280 nan 0.000 0.534 84 T N -0.685 114.025 114.554 0.260 0.000 2.867 84 T HA 0.482 4.833 4.350 0.001 0.000 0.286 84 T C 0.140 174.983 174.700 0.237 0.000 1.022 84 T CA -1.033 61.160 62.100 0.156 0.000 0.933 84 T CB 0.874 69.868 68.868 0.209 0.000 1.280 84 T HN 0.653 nan 8.240 nan 0.000 0.566 85 K N -0.471 120.041 120.400 0.187 0.000 2.109 85 K HA 0.575 4.895 4.320 0.001 0.000 0.243 85 K C -0.713 176.023 176.600 0.227 0.000 1.006 85 K CA -0.905 55.504 56.287 0.203 0.000 0.917 85 K CB 0.590 33.172 32.500 0.135 0.000 1.081 85 K HN 0.380 nan 8.250 nan 0.000 0.468 86 L N 2.965 124.321 121.223 0.221 0.000 2.290 86 L HA 0.353 4.694 4.340 0.001 0.000 0.284 86 L C -0.672 176.319 176.870 0.203 0.000 1.078 86 L CA 0.087 55.078 54.840 0.252 0.000 0.815 86 L CB 0.219 42.446 42.059 0.281 0.000 1.162 86 L HN 0.494 nan 8.230 nan 0.000 0.435 87 I N 1.886 122.585 120.570 0.215 0.000 2.530 87 I HA 0.858 5.028 4.170 0.001 0.000 0.297 87 I C 0.349 176.553 176.117 0.144 0.000 1.011 87 I CA -0.680 60.719 61.300 0.165 0.000 1.107 87 I CB 1.792 39.900 38.000 0.181 0.000 1.285 87 I HN 0.610 nan 8.210 nan 0.000 0.436 88 G N 2.741 111.549 108.800 0.012 0.000 2.535 88 G HA2 0.488 4.449 3.960 0.001 0.000 0.303 88 G HA3 0.488 4.449 3.960 0.001 0.000 0.303 88 G C -0.256 174.371 174.900 -0.454 0.000 1.237 88 G CA -0.596 44.399 45.100 -0.174 0.000 0.986 88 G HN 0.907 nan 8.290 nan 0.000 0.494 89 S N -1.413 113.807 115.700 -0.800 0.000 2.568 89 S HA 0.402 4.872 4.470 0.001 0.000 0.282 89 S C 1.470 175.927 174.600 -0.238 0.000 1.338 89 S CA 0.537 58.307 58.200 -0.718 0.000 1.045 89 S CB 0.972 63.881 63.200 -0.486 0.000 0.873 89 S HN 2.370 nan 8.310 nan 0.000 0.516 90 G N 0.816 109.556 108.800 -0.100 0.000 2.184 90 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 90 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 90 G C -0.167 174.725 174.900 -0.012 0.000 0.975 90 G CA 0.532 45.611 45.100 -0.034 0.000 0.642 90 G HN 0.824 nan 8.290 nan 0.000 0.536 91 E N 0.116 120.313 120.200 -0.005 0.000 2.232 91 E HA 0.666 5.016 4.350 0.001 0.000 0.265 91 E C 0.205 176.843 176.600 0.062 0.000 1.001 91 E CA -0.624 55.791 56.400 0.025 0.000 0.870 91 E CB 0.946 30.662 29.700 0.027 0.000 1.175 91 E HN 0.519 nan 8.360 nan 0.000 0.407 92 K N 0.677 121.108 120.400 0.051 0.000 2.512 92 K HA 0.635 4.956 4.320 0.001 0.000 0.263 92 K C -1.278 175.346 176.600 0.040 0.000 0.966 92 K CA -0.956 55.361 56.287 0.050 0.000 0.851 92 K CB 2.073 34.586 32.500 0.022 0.000 1.395 92 K HN 0.293 nan 8.250 nan 0.000 0.440 93 D N -0.615 119.802 120.400 0.029 0.000 2.615 93 D HA 0.502 5.143 4.640 0.001 0.000 0.267 93 D C -1.694 174.587 176.300 -0.032 0.000 1.236 93 D CA -0.263 53.746 54.000 0.014 0.000 0.839 93 D CB 2.669 43.498 40.800 0.049 0.000 1.380 93 D HN 0.447 nan 8.370 nan 0.000 0.433 94 S N 0.103 115.773 115.700 -0.050 0.000 2.541 94 S HA 0.738 5.209 4.470 0.001 0.000 0.271 94 S C -2.019 172.530 174.600 -0.084 0.000 1.133 94 S CA -0.570 57.572 58.200 -0.098 0.000 0.876 94 S CB 1.316 64.456 63.200 -0.100 0.000 1.105 94 S HN 0.416 nan 8.310 nan 0.000 0.470 95 V N 3.370 123.218 119.914 -0.110 0.000 2.808 95 V HA 0.788 4.909 4.120 0.001 0.000 0.308 95 V C -1.010 175.051 176.094 -0.055 0.000 1.099 95 V CA -0.055 62.215 62.300 -0.050 0.000 0.920 95 V CB 2.271 34.101 31.823 0.012 0.000 1.014 95 V HN 0.958 nan 8.190 nan 0.000 0.425 96 T N 7.222 121.765 114.554 -0.019 0.000 2.863 96 T HA 0.806 5.157 4.350 0.001 0.000 0.285 96 T C -0.953 173.781 174.700 0.056 0.000 1.009 96 T CA -0.151 61.901 62.100 -0.080 0.000 0.989 96 T CB 1.208 70.009 68.868 -0.111 0.000 1.004 96 T HN 0.734 nan 8.240 nan 0.000 0.455 97 F N -0.389 119.579 119.950 0.031 0.000 2.629 97 F HA 0.756 5.284 4.527 0.001 0.000 0.316 97 F C -0.755 175.075 175.800 0.051 0.000 1.081 97 F CA -1.553 56.476 58.000 0.048 0.000 0.954 97 F CB 0.828 39.875 39.000 0.079 0.000 1.337 97 F HN 0.301 nan 8.300 nan 0.000 0.474 98 D N 1.036 121.573 120.400 0.228 0.000 2.317 98 D HA 0.229 4.869 4.640 0.001 0.000 0.252 98 D C 0.806 177.224 176.300 0.196 0.000 1.174 98 D CA -0.124 53.952 54.000 0.125 0.000 0.866 98 D CB 1.776 42.639 40.800 0.105 0.000 1.127 98 D HN 0.457 nan 8.370 nan 0.000 0.467 99 V N 3.144 123.110 119.914 0.086 0.000 3.078 99 V HA -0.169 3.951 4.120 0.001 0.000 0.265 99 V C 1.981 178.122 176.094 0.079 0.000 1.122 99 V CA 1.567 63.925 62.300 0.096 0.000 1.141 99 V CB -0.458 31.371 31.823 0.010 0.000 0.735 99 V HN 0.560 nan 8.190 nan 0.000 0.498 100 S N -0.226 115.516 115.700 0.070 0.000 2.507 100 S HA -0.086 4.385 4.470 0.001 0.000 0.235 100 S C 1.670 176.306 174.600 0.059 0.000 0.988 100 S CA 0.702 58.936 58.200 0.055 0.000 0.944 100 S CB -0.182 63.047 63.200 0.048 0.000 0.762 100 S HN 0.643 nan 8.310 nan 0.000 0.526 101 K N 0.601 121.043 120.400 0.071 0.000 2.426 101 K HA 0.231 4.552 4.320 0.001 0.000 0.193 101 K C 0.034 176.643 176.600 0.015 0.000 1.028 101 K CA 0.227 56.546 56.287 0.054 0.000 1.047 101 K CB 0.048 32.586 32.500 0.062 0.000 0.821 101 K HN 0.356 nan 8.250 nan 0.000 0.513 102 L N 2.297 123.508 121.223 -0.021 0.000 2.322 102 L HA 0.292 4.633 4.340 0.001 0.000 0.279 102 L C -0.066 176.852 176.870 0.080 0.000 1.036 102 L CA -0.771 54.002 54.840 -0.110 0.000 0.807 102 L CB 1.288 43.190 42.059 -0.262 0.000 1.226 102 L HN -0.004 nan 8.230 nan 0.000 0.433 103 K N 1.415 121.952 120.400 0.229 0.000 2.318 103 K HA 0.468 4.788 4.320 0.001 0.000 0.249 103 K C -0.870 175.840 176.600 0.183 0.000 0.942 103 K CA -0.886 55.501 56.287 0.167 0.000 0.808 103 K CB 2.274 34.859 32.500 0.141 0.000 1.189 103 K HN 0.614 nan 8.250 nan 0.000 0.428 104 E N 0.675 120.942 120.200 0.111 0.000 2.383 104 E HA 0.315 4.666 4.350 0.001 0.000 0.264 104 E C 0.432 177.073 176.600 0.070 0.000 1.050 104 E CA -0.184 56.272 56.400 0.095 0.000 0.896 104 E CB 0.609 30.345 29.700 0.060 0.000 0.982 104 E HN 0.894 nan 8.360 nan 0.000 0.424 105 G N 1.730 110.563 108.800 0.055 0.000 2.157 105 G HA2 -0.321 3.640 3.960 0.001 0.000 0.239 105 G HA3 -0.321 3.640 3.960 0.001 0.000 0.239 105 G C -0.027 174.861 174.900 -0.021 0.000 0.982 105 G CA 0.302 45.413 45.100 0.017 0.000 0.650 105 G HN 0.702 nan 8.290 nan 0.000 0.527 106 E N 0.143 120.321 120.200 -0.036 0.000 2.212 106 E HA 0.620 4.971 4.350 0.001 0.000 0.270 106 E C 0.054 176.452 176.600 -0.337 0.000 0.956 106 E CA -0.715 55.553 56.400 -0.219 0.000 0.825 106 E CB 0.761 30.275 29.700 -0.309 0.000 1.167 106 E HN 0.332 nan 8.360 nan 0.000 0.400 107 Q N 2.444 122.005 119.800 -0.397 0.000 2.290 107 Q HA 0.289 4.630 4.340 0.001 0.000 0.259 107 Q C -1.329 174.393 176.000 -0.463 0.000 0.941 107 Q CA -0.472 55.161 55.803 -0.283 0.000 0.912 107 Q CB 1.288 29.935 28.738 -0.153 0.000 1.244 107 Q HN 0.461 nan 8.270 nan 0.000 0.441 108 Y N 1.127 121.436 120.300 0.015 0.000 2.509 108 Y HA 0.552 5.102 4.550 0.001 0.000 0.341 108 Y C 0.004 175.925 175.900 0.035 0.000 1.038 108 Y CA -0.994 57.119 58.100 0.023 0.000 1.089 108 Y CB 1.519 39.992 38.460 0.022 0.000 1.241 108 Y HN 0.407 nan 8.280 nan 0.000 0.468 109 M N 3.357 123.076 119.600 0.199 0.000 2.457 109 M HA 0.398 4.879 4.480 0.001 0.000 0.300 109 M C -1.230 175.185 176.300 0.191 0.000 1.141 109 M CA -1.122 54.253 55.300 0.125 0.000 0.901 109 M CB 1.730 34.389 32.600 0.099 0.000 1.687 109 M HN 0.624 nan 8.290 nan 0.000 0.449 110 F N 1.658 121.626 119.950 0.030 0.000 2.522 110 F HA 0.976 5.504 4.527 0.001 0.000 0.324 110 F C -1.134 174.630 175.800 -0.061 0.000 1.077 110 F CA -1.247 56.519 58.000 -0.390 0.000 0.944 110 F CB 1.256 39.833 39.000 -0.704 0.000 1.175 110 F HN 0.521 nan 8.300 nan 0.000 0.468 111 F N 0.238 120.165 119.950 -0.037 0.000 2.773 111 F HA 0.596 5.123 4.527 0.001 0.000 0.314 111 F C -1.657 174.279 175.800 0.225 0.000 1.160 111 F CA -1.940 56.130 58.000 0.117 0.000 0.920 111 F CB 0.513 39.505 39.000 -0.013 0.000 1.323 111 F HN 0.852 nan 8.300 nan 0.000 0.457 112 C N 1.460 120.993 119.300 0.388 0.000 2.355 112 C HA 0.645 5.105 4.460 0.001 0.000 0.332 112 C C 1.369 176.565 174.990 0.342 0.000 1.255 112 C CA 0.605 59.807 59.018 0.307 0.000 1.792 112 C CB 0.734 28.596 27.740 0.204 0.000 2.300 112 C HN 1.054 nan 8.230 nan 0.000 0.515 113 T N 1.915 116.637 114.554 0.279 0.000 3.086 113 T HA 0.153 4.503 4.350 0.001 0.000 0.250 113 T C 0.356 175.042 174.700 -0.023 0.000 1.074 113 T CA -0.125 62.090 62.100 0.193 0.000 0.988 113 T CB -0.302 68.694 68.868 0.213 0.000 0.988 113 T HN 0.605 nan 8.240 nan 0.000 0.530 114 F N 3.982 123.807 119.950 -0.208 0.000 2.607 114 F HA 0.294 4.822 4.527 0.001 0.000 0.374 114 F C -2.278 173.144 175.800 -0.630 0.000 1.104 114 F CA -2.373 55.245 58.000 -0.637 0.000 1.296 114 F CB 0.348 38.911 39.000 -0.727 0.000 1.085 114 F HN -0.031 nan 8.300 nan 0.000 0.584 115 P HA 0.071 nan 4.420 nan 0.000 0.255 115 P C 0.463 177.741 177.300 -0.038 0.000 1.161 115 P CA 1.890 64.734 63.100 -0.426 0.000 0.768 115 P CB 0.023 31.407 31.700 -0.528 0.000 0.746 116 G N 2.555 111.370 108.800 0.025 0.000 2.268 116 G HA2 -0.338 3.622 3.960 0.001 0.000 0.240 116 G HA3 -0.338 3.622 3.960 0.001 0.000 0.240 116 G C 1.191 176.212 174.900 0.201 0.000 1.010 116 G CA 0.207 45.376 45.100 0.114 0.000 0.618 116 G HN 0.629 nan 8.290 nan 0.000 0.516 117 H N 1.279 120.389 119.070 0.067 0.000 2.387 117 H HA -0.076 4.481 4.556 0.001 0.000 0.299 117 H C 2.964 178.287 175.328 -0.008 0.000 1.090 117 H CA 1.579 57.648 56.048 0.035 0.000 1.332 117 H CB 0.054 29.873 29.762 0.094 0.000 1.386 117 H HN 0.661 nan 8.280 nan 0.000 0.516 118 S N 0.883 116.666 115.700 0.139 0.000 2.469 118 S HA -0.091 4.379 4.470 0.001 0.000 0.238 118 S C 2.290 176.897 174.600 0.011 0.000 0.998 118 S CA 0.577 58.824 58.200 0.077 0.000 0.957 118 S CB -0.193 63.029 63.200 0.038 0.000 0.764 118 S HN 0.443 nan 8.310 nan 0.000 0.514 119 A N 1.512 124.335 122.820 0.005 0.000 1.978 119 A HA 0.148 4.468 4.320 0.001 0.000 0.220 119 A C 2.139 179.706 177.584 -0.028 0.000 1.170 119 A CA 1.459 53.486 52.037 -0.017 0.000 0.636 119 A CB -0.443 18.551 19.000 -0.010 0.000 0.810 119 A HN 0.604 nan 8.150 nan 0.000 0.448 120 L N -2.728 118.470 121.223 -0.041 0.000 2.766 120 L HA 0.298 4.638 4.340 0.001 0.000 0.241 120 L C 0.526 177.361 176.870 -0.058 0.000 1.080 120 L CA -0.082 54.726 54.840 -0.054 0.000 0.909 120 L CB 0.090 42.102 42.059 -0.078 0.000 1.277 120 L HN 0.196 nan 8.230 nan 0.000 0.510 121 M N 2.755 122.295 119.600 -0.100 0.000 2.589 121 M HA 0.275 4.755 4.480 0.001 0.000 0.340 121 M C -0.693 175.666 176.300 0.099 0.000 1.308 121 M CA 0.272 55.468 55.300 -0.172 0.000 1.332 121 M CB 0.151 32.383 32.600 -0.612 0.000 1.219 121 M HN 0.078 nan 8.290 nan 0.000 0.467 122 K N 0.740 121.228 120.400 0.146 0.000 2.607 122 K HA 0.923 5.243 4.320 0.001 0.000 0.287 122 K C -1.039 175.369 176.600 -0.320 0.000 0.996 122 K CA -1.165 55.112 56.287 -0.017 0.000 0.876 122 K CB 1.829 34.317 32.500 -0.020 0.000 1.496 122 K HN 0.469 nan 8.250 nan 0.000 0.415 123 G N 0.187 108.494 108.800 -0.822 0.000 2.506 123 G HA2 0.486 4.446 3.960 0.001 0.000 0.292 123 G HA3 0.486 4.446 3.960 0.001 0.000 0.292 123 G C -1.272 173.252 174.900 -0.626 0.000 1.425 123 G CA -0.411 44.219 45.100 -0.783 0.000 0.788 123 G HN 0.844 nan 8.290 nan 0.000 0.490 124 T N -1.833 112.631 114.554 -0.151 0.000 2.934 124 T HA 0.732 5.082 4.350 0.001 0.000 0.283 124 T C -0.323 174.542 174.700 0.276 0.000 1.005 124 T CA -0.608 61.519 62.100 0.045 0.000 1.041 124 T CB 1.855 70.755 68.868 0.054 0.000 1.042 124 T HN 1.010 nan 8.240 nan 0.000 0.505 125 L N 1.235 122.631 121.223 0.289 0.000 2.385 125 L HA 0.734 5.075 4.340 0.001 0.000 0.273 125 L C -0.644 176.358 176.870 0.221 0.000 0.990 125 L CA -0.289 54.726 54.840 0.291 0.000 0.821 125 L CB 2.350 44.596 42.059 0.310 0.000 1.279 125 L HN 0.971 nan 8.230 nan 0.000 0.412 126 T N 5.208 119.844 114.554 0.137 0.000 2.921 126 T HA 0.460 4.811 4.350 0.001 0.000 0.297 126 T C -0.733 173.999 174.700 0.053 0.000 1.013 126 T CA -0.479 61.694 62.100 0.121 0.000 0.990 126 T CB 0.856 69.784 68.868 0.099 0.000 1.023 126 T HN 0.522 nan 8.240 nan 0.000 0.447 127 L N 4.873 126.136 121.223 0.066 0.000 2.410 127 L HA 0.487 4.828 4.340 0.001 0.000 0.273 127 L C 0.479 177.366 176.870 0.027 0.000 1.144 127 L CA 0.126 54.980 54.840 0.023 0.000 0.863 127 L CB 0.647 42.733 42.059 0.045 0.000 1.140 127 L HN 0.634 nan 8.230 nan 0.000 0.463 128 K N 0.000 120.406 120.400 0.009 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.297 56.287 0.016 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543