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 2i2t_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.914 124.090 121.223 -0.079 0.000 4.057 2 L HA 0.363 4.703 4.340 0.000 0.000 0.264 2 L C -1.417 175.245 176.870 -0.346 0.000 1.024 2 L CA 0.190 54.945 54.840 -0.141 0.000 1.268 2 L CB 1.074 43.070 42.059 -0.104 0.000 2.019 2 L HN 0.654 nan 8.230 nan 0.000 0.637 3 Q N 3.535 123.090 119.800 -0.407 0.000 2.575 3 Q HA 0.696 5.036 4.340 0.000 0.000 0.290 3 Q C -2.862 172.836 176.000 -0.504 0.000 0.963 3 Q CA -2.042 53.300 55.803 -0.767 0.000 0.783 3 Q CB 1.913 29.996 28.738 -1.091 0.000 1.467 3 Q HN 0.308 nan 8.270 nan 0.000 0.402 4 P HA 0.104 nan 4.420 nan 0.000 0.270 4 P C 0.051 177.226 177.300 -0.207 0.000 1.242 4 P CA -0.212 62.757 63.100 -0.218 0.000 0.768 4 P CB 0.639 32.214 31.700 -0.209 0.000 0.820 5 K N 2.227 122.577 120.400 -0.083 0.000 2.218 5 K HA -0.154 4.166 4.320 0.000 0.000 0.205 5 K C 0.900 177.477 176.600 -0.038 0.000 1.046 5 K CA 1.327 57.578 56.287 -0.060 0.000 0.933 5 K CB 0.095 32.575 32.500 -0.032 0.000 0.728 5 K HN 0.489 nan 8.250 nan 0.000 0.454 6 R N -0.005 120.479 120.500 -0.026 0.000 2.643 6 R HA 0.152 4.492 4.340 0.000 0.000 0.269 6 R C -1.738 174.579 176.300 0.028 0.000 1.037 6 R CA -0.422 55.680 56.100 0.003 0.000 0.894 6 R CB 1.760 32.055 30.300 -0.007 0.000 1.238 6 R HN -0.063 nan 8.270 nan 0.000 0.459 7 T N 0.789 115.377 114.554 0.056 0.000 2.991 7 T HA 0.276 4.626 4.350 0.000 0.000 0.303 7 T C 0.234 174.935 174.700 0.002 0.000 1.015 7 T CA -1.066 61.084 62.100 0.083 0.000 1.007 7 T CB 1.787 70.785 68.868 0.217 0.000 1.034 7 T HN 0.544 nan 8.240 nan 0.000 0.446 8 K N 0.734 121.084 120.400 -0.084 0.000 2.211 8 K HA 0.207 4.527 4.320 0.000 0.000 0.204 8 K C -0.434 175.837 176.600 -0.549 0.000 1.047 8 K CA 1.111 57.197 56.287 -0.335 0.000 0.935 8 K CB -0.217 32.027 32.500 -0.427 0.000 0.728 8 K HN 0.627 nan 8.250 nan 0.000 0.452 9 F N -0.439 119.534 119.950 0.038 0.000 2.547 9 F HA 0.354 4.881 4.527 0.000 0.000 0.316 9 F C 0.947 176.766 175.800 0.033 0.000 1.121 9 F CA -1.130 56.881 58.000 0.019 0.000 0.911 9 F CB 1.693 40.687 39.000 -0.010 0.000 1.179 9 F HN -0.364 nan 8.300 nan 0.000 0.443 10 R N 1.384 122.017 120.500 0.222 0.000 2.096 10 R HA -0.027 4.313 4.340 0.000 0.000 0.235 10 R C -0.255 176.067 176.300 0.037 0.000 1.127 10 R CA 1.026 57.196 56.100 0.117 0.000 0.968 10 R CB -0.133 30.215 30.300 0.079 0.000 0.861 10 R HN 0.549 nan 8.270 nan 0.000 0.440 11 K N 0.157 120.573 120.400 0.027 0.000 2.507 11 K HA 0.329 4.649 4.320 0.000 0.000 0.252 11 K C -0.578 175.985 176.600 -0.061 0.000 0.943 11 K CA -0.311 55.941 56.287 -0.059 0.000 0.808 11 K CB 2.676 35.135 32.500 -0.068 0.000 1.142 11 K HN -0.115 nan 8.250 nan 0.000 0.426 12 M N 2.756 122.314 119.600 -0.069 0.000 2.250 12 M HA 0.156 4.636 4.480 0.000 0.000 0.344 12 M C 0.982 177.281 176.300 -0.001 0.000 1.150 12 M CA 0.014 55.290 55.300 -0.040 0.000 1.147 12 M CB 0.657 33.253 32.600 -0.006 0.000 1.498 12 M HN 0.708 nan 8.290 nan 0.000 0.461 13 H N 1.552 120.581 119.070 -0.068 0.000 4.471 13 H HA -0.084 4.472 4.556 0.000 0.000 0.295 13 H C 1.064 176.354 175.328 -0.063 0.000 0.943 13 H CA 1.525 57.531 56.048 -0.069 0.000 0.826 13 H CB 0.476 30.201 29.762 -0.060 0.000 2.034 13 H HN 0.571 nan 8.280 nan 0.000 1.397 14 K N -2.000 118.454 120.400 0.089 0.000 2.971 14 K HA 0.186 4.506 4.320 0.000 0.000 0.223 14 K C 0.602 177.209 176.600 0.011 0.000 1.864 14 K CA 0.630 56.919 56.287 0.003 0.000 1.245 14 K CB 0.756 33.225 32.500 -0.052 0.000 2.182 14 K HN 0.707 nan 8.250 nan 0.000 0.504 15 G N 1.992 110.790 108.800 -0.003 0.000 2.564 15 G HA2 -0.291 3.669 3.960 0.000 0.000 0.273 15 G HA3 -0.291 3.669 3.960 0.000 0.000 0.273 15 G C -1.049 173.852 174.900 0.002 0.000 1.242 15 G CA 0.511 45.615 45.100 0.006 0.000 0.951 15 G HN 0.609 nan 8.290 nan 0.000 0.564 16 R N -1.119 119.388 120.500 0.011 0.000 2.833 16 R HA 0.318 4.658 4.340 0.000 0.000 0.259 16 R C -1.137 175.173 176.300 0.016 0.000 1.047 16 R CA -0.704 55.402 56.100 0.011 0.000 0.916 16 R CB 0.046 30.348 30.300 0.003 0.000 1.259 16 R HN 0.607 nan 8.270 nan 0.000 0.482 17 N N 0.976 119.686 118.700 0.017 0.000 2.453 17 N HA 0.195 4.935 4.740 0.000 0.000 0.253 17 N C -0.184 175.335 175.510 0.014 0.000 1.252 17 N CA -0.408 52.653 53.050 0.019 0.000 0.917 17 N CB 0.492 38.990 38.487 0.020 0.000 1.117 17 N HN 0.372 nan 8.380 nan 0.000 0.442 18 R N 1.195 121.704 120.500 0.014 0.000 2.727 18 R HA 0.326 4.666 4.340 0.000 0.000 0.410 18 R C 0.159 176.466 176.300 0.010 0.000 1.101 18 R CA -0.536 55.571 56.100 0.011 0.000 1.045 18 R CB -0.342 29.965 30.300 0.011 0.000 1.380 18 R HN 0.900 nan 8.270 nan 0.000 0.587 19 G N 1.502 110.309 108.800 0.011 0.000 2.955 19 G HA2 -0.209 3.751 3.960 0.000 0.000 0.604 19 G HA3 -0.209 3.751 3.960 0.000 0.000 0.604 19 G C -0.423 174.483 174.900 0.009 0.000 1.572 19 G CA -0.549 44.557 45.100 0.009 0.000 1.016 19 G HN 0.267 nan 8.290 nan 0.000 0.569 20 L N -2.086 119.141 121.223 0.007 0.000 2.912 20 L HA 0.015 4.355 4.340 0.000 0.000 0.582 20 L C 1.290 178.164 176.870 0.006 0.000 1.001 20 L CA 1.040 55.883 54.840 0.005 0.000 1.305 20 L CB -2.384 39.678 42.059 0.005 0.000 1.620 20 L HN 2.431 nan 8.230 nan 0.000 0.785 21 A N 4.044 126.867 122.820 0.004 0.000 2.260 21 A HA 0.645 4.965 4.320 0.000 0.000 0.278 21 A C 1.089 178.675 177.584 0.004 0.000 1.269 21 A CA 0.402 52.443 52.037 0.005 0.000 0.824 21 A CB 0.352 19.353 19.000 0.002 0.000 1.238 21 A HN 0.754 nan 8.150 nan 0.000 0.507 22 Q N -1.352 118.451 119.800 0.005 0.000 2.534 22 Q HA 0.150 4.490 4.340 0.000 0.000 0.252 22 Q C 1.125 177.125 176.000 0.000 0.000 0.850 22 Q CA 0.982 56.787 55.803 0.003 0.000 0.974 22 Q CB -0.431 28.313 28.738 0.009 0.000 1.205 22 Q HN 0.799 nan 8.270 nan 0.000 0.593 23 G N 1.872 110.675 108.800 0.005 0.000 3.209 23 G HA2 0.302 4.262 3.960 0.000 0.000 0.274 23 G HA3 0.302 4.262 3.960 0.000 0.000 0.274 23 G C 0.292 175.188 174.900 -0.007 0.000 0.850 23 G CA 0.062 45.166 45.100 0.007 0.000 1.907 23 G HN 0.036 nan 8.290 nan 0.000 0.591 24 T N 1.410 115.955 114.554 -0.015 0.000 3.127 24 T HA -0.021 4.329 4.350 0.000 0.000 0.207 24 T C 1.047 175.728 174.700 -0.032 0.000 0.912 24 T CA 0.630 62.717 62.100 -0.022 0.000 2.256 24 T CB -0.297 68.559 68.868 -0.020 0.000 1.591 24 T HN 0.621 nan 8.240 nan 0.000 0.397 25 D N 2.959 123.336 120.400 -0.038 0.000 2.563 25 D HA 0.075 4.715 4.640 0.000 0.000 0.229 25 D C 0.510 176.770 176.300 -0.068 0.000 1.159 25 D CA -0.276 53.694 54.000 -0.051 0.000 0.869 25 D CB -0.126 40.640 40.800 -0.056 0.000 1.203 25 D HN 0.358 nan 8.370 nan 0.000 0.478 26 V N -0.496 119.370 119.914 -0.080 0.000 2.843 26 V HA 0.333 4.453 4.120 0.000 0.000 0.305 26 V C 0.353 176.343 176.094 -0.173 0.000 1.065 26 V CA -0.088 62.152 62.300 -0.100 0.000 1.116 26 V CB 1.048 32.807 31.823 -0.106 0.000 0.968 26 V HN 0.579 nan 8.190 nan 0.000 0.487 27 S N 3.061 118.611 115.700 -0.249 0.000 3.073 27 S HA 0.505 4.975 4.470 0.000 0.000 0.252 27 S C -0.255 173.749 174.600 -0.994 0.000 0.953 27 S CA -0.116 57.768 58.200 -0.526 0.000 1.105 27 S CB -0.093 62.772 63.200 -0.557 0.000 1.070 27 S HN 0.821 nan 8.310 nan 0.000 0.574 28 F N 0.227 119.873 119.950 -0.508 0.000 1.811 28 F HA 0.390 4.917 4.527 0.000 0.000 0.232 28 F C 1.999 177.197 175.800 -1.003 0.000 1.232 28 F CA 0.117 57.592 58.000 -0.876 0.000 1.312 28 F CB -0.612 37.464 39.000 -1.539 0.000 1.880 28 F HN 0.241 nan 8.300 nan 0.000 0.287 29 G N -0.071 108.221 108.800 -0.847 0.000 3.078 29 G HA2 0.296 4.256 3.960 0.000 0.000 0.163 29 G HA3 0.296 4.256 3.960 0.000 0.000 0.163 29 G C 0.636 175.400 174.900 -0.227 0.000 1.894 29 G CA 1.042 45.902 45.100 -0.401 0.000 0.951 29 G HN 0.546 nan 8.290 nan 0.000 0.446 30 S N -2.434 113.137 115.700 -0.215 0.000 2.775 30 S HA 0.398 4.868 4.470 0.000 0.000 0.227 30 S C 0.091 174.267 174.600 -0.708 0.000 0.845 30 S CA -0.347 57.575 58.200 -0.463 0.000 1.407 30 S CB -0.468 62.373 63.200 -0.600 0.000 1.259 30 S HN 0.334 nan 8.310 nan 0.000 0.612 31 F N 1.348 121.335 119.950 0.063 0.000 1.918 31 F HA 0.633 5.160 4.527 0.000 0.000 0.223 31 F C 1.255 176.955 175.800 -0.165 0.000 1.269 31 F CA 0.252 58.234 58.000 -0.030 0.000 1.256 31 F CB -0.233 38.854 39.000 0.145 0.000 1.985 31 F HN 0.535 nan 8.300 nan 0.000 0.131 32 G N 1.626 110.582 108.800 0.259 0.000 2.795 32 G HA2 -0.128 3.832 3.960 0.000 0.000 0.664 32 G HA3 -0.128 3.832 3.960 0.000 0.000 0.664 32 G C -1.614 172.825 174.900 -0.767 0.000 1.381 32 G CA -0.688 44.314 45.100 -0.164 0.000 0.853 32 G HN 0.474 nan 8.290 nan 0.000 0.545 33 L N 0.118 120.916 121.223 -0.708 0.000 2.362 33 L HA 0.698 5.038 4.340 0.000 0.000 0.275 33 L C 0.318 177.048 176.870 -0.233 0.000 0.998 33 L CA -0.968 53.540 54.840 -0.554 0.000 0.820 33 L CB 1.968 43.706 42.059 -0.535 0.000 1.270 33 L HN 0.818 nan 8.230 nan 0.000 0.415 34 K N 1.417 121.729 120.400 -0.147 0.000 2.267 34 K HA 0.702 5.022 4.320 0.000 0.000 0.236 34 K C 0.375 176.952 176.600 -0.038 0.000 1.030 34 K CA 0.300 56.541 56.287 -0.076 0.000 0.930 34 K CB 1.719 34.188 32.500 -0.051 0.000 1.182 34 K HN 0.568 nan 8.250 nan 0.000 0.474 35 A N 0.075 122.882 122.820 -0.022 0.000 1.909 35 A HA 0.104 4.424 4.320 0.000 0.000 0.215 35 A C 0.726 178.314 177.584 0.006 0.000 1.392 35 A CA 1.684 53.718 52.037 -0.005 0.000 0.599 35 A CB -0.700 18.297 19.000 -0.004 0.000 1.029 35 A HN 0.800 nan 8.150 nan 0.000 0.480 36 V N -2.468 117.450 119.914 0.007 0.000 1.333 36 V HA -0.198 3.922 4.120 0.000 0.000 0.084 36 V C 0.853 176.955 176.094 0.014 0.000 2.194 36 V CA 1.217 63.525 62.300 0.013 0.000 3.006 36 V CB -2.112 29.723 31.823 0.019 0.000 1.399 36 V HN 1.580 nan 8.190 nan 0.000 1.053 37 G N -0.877 107.931 108.800 0.013 0.000 2.766 37 G HA2 0.765 4.725 3.960 0.000 0.000 0.288 37 G HA3 0.765 4.725 3.960 0.000 0.000 0.288 37 G C -1.124 173.785 174.900 0.014 0.000 1.408 37 G CA -0.941 44.167 45.100 0.014 0.000 0.852 37 G HN 0.275 nan 8.290 nan 0.000 0.487 38 R N -1.000 119.509 120.500 0.015 0.000 2.787 38 R HA 0.832 5.172 4.340 0.000 0.000 0.271 38 R C 0.145 176.456 176.300 0.018 0.000 0.993 38 R CA -0.080 56.030 56.100 0.016 0.000 0.993 38 R CB 2.077 32.385 30.300 0.014 0.000 1.155 38 R HN 1.196 nan 8.270 nan 0.000 0.486 39 G N 0.629 109.441 108.800 0.021 0.000 2.356 39 G HA2 0.138 4.098 3.960 0.000 0.000 0.266 39 G HA3 0.138 4.098 3.960 0.000 0.000 0.266 39 G C -1.802 173.117 174.900 0.032 0.000 1.312 39 G CA -1.077 44.039 45.100 0.025 0.000 0.922 39 G HN 0.634 nan 8.290 nan 0.000 0.480 40 R N -0.731 119.791 120.500 0.037 0.000 2.626 40 R HA 0.683 5.023 4.340 0.000 0.000 0.274 40 R C -1.161 175.167 176.300 0.046 0.000 1.031 40 R CA -1.047 55.081 56.100 0.048 0.000 0.898 40 R CB 1.622 31.962 30.300 0.065 0.000 1.222 40 R HN 0.463 nan 8.270 nan 0.000 0.455 41 L N 2.468 123.720 121.223 0.047 0.000 2.265 41 L HA 0.293 4.633 4.340 0.000 0.000 0.288 41 L C 0.676 177.577 176.870 0.052 0.000 1.058 41 L CA -0.744 54.122 54.840 0.043 0.000 0.809 41 L CB 1.726 43.808 42.059 0.038 0.000 1.179 41 L HN 0.833 nan 8.230 nan 0.000 0.429 42 T N 1.514 116.082 114.554 0.023 0.000 3.219 42 T HA -0.084 4.266 4.350 0.000 0.000 0.264 42 T C 1.585 176.315 174.700 0.050 0.000 1.178 42 T CA 0.771 62.871 62.100 -0.000 0.000 1.057 42 T CB -0.099 68.688 68.868 -0.136 0.000 0.919 42 T HN 0.886 nan 8.240 nan 0.000 0.545 43 A N 1.486 124.335 122.820 0.048 0.000 3.292 43 A HA -0.377 3.943 4.320 0.000 0.000 0.241 43 A C 1.687 179.290 177.584 0.032 0.000 0.569 43 A CA 2.060 54.114 52.037 0.029 0.000 1.149 43 A CB -1.848 17.171 19.000 0.032 0.000 1.321 43 A HN 0.516 nan 8.150 nan 0.000 0.679 44 R N 0.141 120.660 120.500 0.031 0.000 2.280 44 R HA -0.046 4.294 4.340 0.000 0.000 0.207 44 R C 2.092 178.405 176.300 0.021 0.000 1.043 44 R CA 1.584 57.696 56.100 0.021 0.000 1.006 44 R CB -0.212 30.088 30.300 0.001 0.000 0.885 44 R HN 0.877 nan 8.270 nan 0.000 0.467 45 Q N -0.061 119.757 119.800 0.029 0.000 2.200 45 Q HA -0.052 4.288 4.340 0.000 0.000 0.197 45 Q C 2.110 178.167 176.000 0.095 0.000 0.953 45 Q CA 0.956 56.786 55.803 0.045 0.000 0.851 45 Q CB -0.248 28.514 28.738 0.040 0.000 0.938 45 Q HN 0.355 nan 8.270 nan 0.000 0.488 46 I N 0.084 120.731 120.570 0.128 0.000 2.300 46 I HA -0.259 3.911 4.170 0.000 0.000 0.252 46 I C 1.806 178.061 176.117 0.230 0.000 1.119 46 I CA 1.717 63.166 61.300 0.247 0.000 1.384 46 I CB -0.215 37.881 38.000 0.161 0.000 1.062 46 I HN -0.000 nan 8.210 nan 0.000 0.426 47 E N 1.375 121.647 120.200 0.121 0.000 2.060 47 E HA 0.026 4.376 4.350 0.000 0.000 0.189 47 E C 2.454 179.084 176.600 0.051 0.000 0.974 47 E CA 1.291 57.741 56.400 0.084 0.000 0.808 47 E CB -0.465 29.266 29.700 0.052 0.000 0.768 47 E HN 0.631 nan 8.360 nan 0.000 0.453 48 A N 1.480 124.325 122.820 0.041 0.000 1.978 48 A HA -0.136 4.184 4.320 0.000 0.000 0.220 48 A C 2.312 179.901 177.584 0.009 0.000 1.170 48 A CA 2.087 54.137 52.037 0.021 0.000 0.636 48 A CB -0.384 18.627 19.000 0.019 0.000 0.810 48 A HN 0.255 nan 8.150 nan 0.000 0.448 49 A N -0.717 122.112 122.820 0.016 0.000 1.878 49 A HA 0.004 4.324 4.320 0.000 0.000 0.213 49 A C 2.228 179.728 177.584 -0.141 0.000 1.192 49 A CA 1.248 53.256 52.037 -0.049 0.000 0.619 49 A CB -0.470 18.516 19.000 -0.024 0.000 0.837 49 A HN 0.499 nan 8.150 nan 0.000 0.446 50 R N -0.098 120.340 120.500 -0.104 0.000 2.080 50 R HA -0.171 4.169 4.340 0.000 0.000 0.236 50 R C 2.410 178.682 176.300 -0.046 0.000 1.137 50 R CA 1.795 57.842 56.100 -0.089 0.000 0.943 50 R CB -0.315 30.043 30.300 0.097 0.000 0.846 50 R HN 0.522 nan 8.270 nan 0.000 0.431 51 R N -0.025 120.466 120.500 -0.014 0.000 2.103 51 R HA -0.176 4.164 4.340 0.000 0.000 0.234 51 R C 2.427 178.711 176.300 -0.026 0.000 1.132 51 R CA 1.896 57.989 56.100 -0.013 0.000 0.925 51 R CB -0.657 29.642 30.300 -0.003 0.000 0.842 51 R HN 0.320 nan 8.270 nan 0.000 0.430 52 A N 1.322 124.124 122.820 -0.029 0.000 1.917 52 A HA -0.262 4.058 4.320 0.000 0.000 0.219 52 A C 2.210 179.768 177.584 -0.043 0.000 1.182 52 A CA 1.846 53.865 52.037 -0.030 0.000 0.633 52 A CB -0.629 18.357 19.000 -0.023 0.000 0.819 52 A HN 0.439 nan 8.150 nan 0.000 0.448 53 M N -0.722 118.842 119.600 -0.061 0.000 2.082 53 M HA -0.200 4.280 4.480 0.000 0.000 0.258 53 M C 2.178 178.434 176.300 -0.074 0.000 1.071 53 M CA 2.591 57.846 55.300 -0.075 0.000 1.103 53 M CB -0.627 31.909 32.600 -0.106 0.000 1.307 53 M HN 0.416 nan 8.290 nan 0.000 0.409 54 T N 0.412 114.934 114.554 -0.053 0.000 2.580 54 T HA -0.214 4.136 4.350 0.000 0.000 0.265 54 T C 1.088 175.762 174.700 -0.043 0.000 1.063 54 T CA 1.386 63.461 62.100 -0.043 0.000 1.170 54 T CB -0.457 68.394 68.868 -0.028 0.000 0.863 54 T HN 0.434 nan 8.240 nan 0.000 0.418 55 R N 1.407 121.885 120.500 -0.036 0.000 2.710 55 R HA 0.237 4.577 4.340 0.000 0.000 0.301 55 R C 0.307 176.584 176.300 -0.039 0.000 1.331 55 R CA 0.600 56.680 56.100 -0.032 0.000 0.996 55 R CB -0.602 29.683 30.300 -0.025 0.000 1.075 55 R HN 0.439 nan 8.270 nan 0.000 0.500 56 A N 2.091 124.885 122.820 -0.044 0.000 3.540 56 A HA -0.113 4.207 4.320 0.000 0.000 0.195 56 A C 0.863 178.415 177.584 -0.054 0.000 1.308 56 A CA 0.115 52.121 52.037 -0.051 0.000 1.221 56 A CB -0.323 18.638 19.000 -0.066 0.000 0.893 56 A HN 0.287 nan 8.150 nan 0.000 0.419 57 V N 1.071 120.947 119.914 -0.063 0.000 3.141 57 V HA 0.027 4.147 4.120 0.000 0.000 0.265 57 V C 1.386 177.460 176.094 -0.034 0.000 1.126 57 V CA 2.059 64.326 62.300 -0.054 0.000 1.141 57 V CB -1.122 30.665 31.823 -0.060 0.000 0.743 57 V HN 0.713 nan 8.190 nan 0.000 0.492 58 K N -0.569 119.811 120.400 -0.034 0.000 3.238 58 K HA -0.355 3.965 4.320 0.000 0.000 0.187 58 K C 1.842 178.428 176.600 -0.023 0.000 0.809 58 K CA 2.393 58.665 56.287 -0.026 0.000 0.511 58 K CB -1.052 31.435 32.500 -0.021 0.000 0.762 58 K HN 0.324 nan 8.250 nan 0.000 0.754 59 R N 1.622 122.111 120.500 -0.018 0.000 2.119 59 R HA 0.089 4.429 4.340 0.000 0.000 0.202 59 R C -0.152 176.139 176.300 -0.015 0.000 1.114 59 R CA 0.590 56.679 56.100 -0.018 0.000 1.089 59 R CB 0.254 30.545 30.300 -0.015 0.000 1.000 59 R HN 0.499 nan 8.270 nan 0.000 0.487 60 Q N 0.643 120.439 119.800 -0.007 0.000 2.352 60 Q HA 0.224 4.564 4.340 0.000 0.000 0.326 60 Q C 0.291 176.299 176.000 0.012 0.000 1.135 60 Q CA 1.011 56.817 55.803 0.005 0.000 1.000 60 Q CB 0.096 28.840 28.738 0.010 0.000 1.237 60 Q HN 0.526 nan 8.270 nan 0.000 0.409 61 G N 0.643 109.461 108.800 0.029 0.000 2.758 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 61 G C -1.206 173.706 174.900 0.020 0.000 1.389 61 G CA -0.283 44.850 45.100 0.055 0.000 0.845 61 G HN 0.681 nan 8.290 nan 0.000 0.572 62 K N -0.326 120.101 120.400 0.044 0.000 2.221 62 K HA 0.747 5.067 4.320 0.000 0.000 0.258 62 K C -0.176 176.376 176.600 -0.080 0.000 0.944 62 K CA -0.905 55.308 56.287 -0.123 0.000 0.823 62 K CB 0.885 33.239 32.500 -0.244 0.000 1.113 62 K HN 0.540 nan 8.250 nan 0.000 0.431 63 I N 2.667 123.110 120.570 -0.212 0.000 2.607 63 I HA 0.501 4.671 4.170 0.000 0.000 0.305 63 I C -0.526 175.494 176.117 -0.162 0.000 0.995 63 I CA -0.470 60.834 61.300 0.008 0.000 1.148 63 I CB 1.120 39.150 38.000 0.050 0.000 1.323 63 I HN 0.484 nan 8.210 nan 0.000 0.461 64 W N 4.420 125.819 121.300 0.165 0.000 2.975 64 W HA 0.661 5.321 4.660 0.000 0.000 0.342 64 W C -1.042 175.540 176.519 0.106 0.000 1.168 64 W CA -0.558 56.827 57.345 0.066 0.000 1.141 64 W CB 1.942 31.399 29.460 -0.006 0.000 1.445 64 W HN 0.182 nan 8.180 nan 0.000 0.560 65 I N 2.796 123.490 120.570 0.206 0.000 2.595 65 I HA 0.199 4.369 4.170 0.000 0.000 0.276 65 I C 0.913 177.003 176.117 -0.046 0.000 1.109 65 I CA -0.552 60.753 61.300 0.008 0.000 1.084 65 I CB 1.499 39.520 38.000 0.035 0.000 1.206 65 I HN 0.285 nan 8.210 nan 0.000 0.486 66 R N 2.930 123.378 120.500 -0.087 0.000 2.319 66 R HA 0.142 4.482 4.340 0.000 0.000 0.204 66 R C 0.201 176.472 176.300 -0.049 0.000 0.954 66 R CA 0.275 56.336 56.100 -0.064 0.000 1.066 66 R CB 0.217 30.499 30.300 -0.029 0.000 0.991 66 R HN 0.504 nan 8.270 nan 0.000 0.486 67 V N -2.803 117.067 119.914 -0.074 0.000 2.919 67 V HA 0.694 4.814 4.120 0.000 0.000 0.316 67 V C -0.783 175.393 176.094 0.137 0.000 1.077 67 V CA -1.112 61.182 62.300 -0.011 0.000 0.977 67 V CB 2.055 33.816 31.823 -0.102 0.000 1.039 67 V HN -0.079 nan 8.190 nan 0.000 0.441 68 F N 3.772 123.696 119.950 -0.043 0.000 2.619 68 F HA 0.758 5.285 4.527 0.000 0.000 0.308 68 F C -2.252 173.561 175.800 0.023 0.000 1.097 68 F CA -1.752 56.235 58.000 -0.022 0.000 0.953 68 F CB 2.769 41.753 39.000 -0.026 0.000 1.287 68 F HN 0.492 nan 8.300 nan 0.000 0.446 69 P HA -0.114 nan 4.420 nan 0.000 0.202 69 P C 0.324 177.610 177.300 -0.023 0.000 1.189 69 P CA 2.499 65.466 63.100 -0.222 0.000 0.921 69 P CB 0.177 31.700 31.700 -0.296 0.000 0.756 70 D N -1.665 118.679 120.400 -0.093 0.000 2.601 70 D HA -0.256 4.384 4.640 0.000 0.000 0.180 70 D C 0.283 176.890 176.300 0.512 0.000 1.213 70 D CA 2.161 56.295 54.000 0.222 0.000 1.112 70 D CB -2.053 38.930 40.800 0.305 0.000 1.132 70 D HN 0.400 nan 8.370 nan 0.000 0.418 71 K N 0.617 121.251 120.400 0.390 0.000 2.253 71 K HA 0.364 4.684 4.320 0.000 0.000 0.277 71 K C -1.999 174.609 176.600 0.013 0.000 1.053 71 K CA -2.032 54.383 56.287 0.214 0.000 0.892 71 K CB 1.491 34.059 32.500 0.112 0.000 1.102 71 K HN -0.154 nan 8.250 nan 0.000 0.469 72 P HA -0.206 nan 4.420 nan 0.000 0.203 72 P C -0.568 176.316 177.300 -0.694 0.000 1.002 72 P CA 0.718 63.263 63.100 -0.925 0.000 0.964 72 P CB 0.046 31.373 31.700 -0.622 0.000 0.727 73 I N -2.190 118.094 120.570 -0.477 0.000 7.690 73 I HA -0.130 4.040 4.170 0.000 0.000 0.126 73 I C 0.340 176.096 176.117 -0.603 0.000 1.844 73 I CA 0.357 61.368 61.300 -0.481 0.000 2.037 73 I CB -2.470 35.193 38.000 -0.562 0.000 3.696 73 I HN 0.227 nan 8.210 nan 0.000 0.169 74 T N 3.702 118.026 114.554 -0.383 0.000 2.897 74 T HA 0.803 5.153 4.350 0.000 0.000 0.278 74 T C -0.074 174.487 174.700 -0.232 0.000 0.981 74 T CA -0.633 61.283 62.100 -0.306 0.000 0.973 74 T CB 3.039 71.792 68.868 -0.192 0.000 1.092 74 T HN 0.509 nan 8.240 nan 0.000 0.543 75 E N 0.292 120.404 120.200 -0.147 0.000 2.291 75 E HA 0.266 4.616 4.350 0.000 0.000 0.276 75 E C -1.298 175.277 176.600 -0.042 0.000 0.896 75 E CA -0.721 55.640 56.400 -0.065 0.000 0.774 75 E CB 2.749 32.444 29.700 -0.009 0.000 1.227 75 E HN 0.618 nan 8.360 nan 0.000 0.413 76 K N 3.366 123.749 120.400 -0.027 0.000 2.227 76 K HA 0.370 4.690 4.320 0.000 0.000 0.280 76 K C -2.238 174.357 176.600 -0.008 0.000 1.041 76 K CA -1.534 54.741 56.287 -0.020 0.000 0.905 76 K CB 0.679 33.167 32.500 -0.020 0.000 1.068 76 K HN 0.146 nan 8.250 nan 0.000 0.470 77 P HA -0.131 nan 4.420 nan 0.000 0.273 77 P C 0.653 177.953 177.300 0.001 0.000 1.248 77 P CA -0.182 62.918 63.100 0.000 0.000 0.817 77 P CB 0.502 32.202 31.700 -0.001 0.000 0.995 78 L N 0.020 121.245 121.223 0.003 0.000 1.829 78 L HA -0.072 4.268 4.340 0.000 0.000 0.232 78 L C 1.123 177.993 176.870 0.001 0.000 1.087 78 L CA 0.878 55.720 54.840 0.003 0.000 0.988 78 L CB -1.227 40.834 42.059 0.004 0.000 0.943 78 L HN 0.351 nan 8.230 nan 0.000 0.499 79 A N 0.473 123.293 122.820 0.001 0.000 2.507 79 A HA 0.330 4.650 4.320 0.000 0.000 0.281 79 A C -0.461 177.123 177.584 -0.002 0.000 1.154 79 A CA 0.580 52.617 52.037 -0.000 0.000 0.828 79 A CB -0.557 18.444 19.000 0.000 0.000 1.069 79 A HN 0.292 nan 8.150 nan 0.000 0.522 80 V N 4.991 124.904 119.914 -0.003 0.000 2.818 80 V HA 0.349 4.469 4.120 0.000 0.000 0.283 80 V C -0.252 175.839 176.094 -0.006 0.000 1.366 80 V CA -0.849 61.448 62.300 -0.004 0.000 0.934 80 V CB 1.100 32.920 31.823 -0.005 0.000 1.100 80 V HN 1.078 nan 8.190 nan 0.000 0.447 81 R N 6.071 126.567 120.500 -0.006 0.000 2.863 81 R HA 0.481 4.821 4.340 0.000 0.000 0.273 81 R C 0.483 176.778 176.300 -0.009 0.000 1.057 81 R CA -0.104 55.992 56.100 -0.007 0.000 1.191 81 R CB 0.220 30.517 30.300 -0.006 0.000 1.104 81 R HN 0.660 nan 8.270 nan 0.000 0.519 82 M N 0.565 120.159 119.600 -0.009 0.000 2.247 82 M HA 0.232 4.712 4.480 0.000 0.000 0.326 82 M C 0.702 176.995 176.300 -0.012 0.000 1.134 82 M CA -0.028 55.265 55.300 -0.012 0.000 1.136 82 M CB 0.705 33.297 32.600 -0.013 0.000 1.454 82 M HN 0.841 nan 8.290 nan 0.000 0.467 83 G N 2.634 111.426 108.800 -0.014 0.000 2.531 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.283 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.283 83 G C -0.122 174.772 174.900 -0.011 0.000 1.068 83 G CA -0.334 44.758 45.100 -0.013 0.000 1.273 83 G HN 0.630 nan 8.290 nan 0.000 0.532 84 K N 0.373 120.766 120.400 -0.012 0.000 3.147 84 K HA 0.487 4.807 4.320 0.000 0.000 0.190 84 K C 0.806 177.399 176.600 -0.011 0.000 1.094 84 K CA 0.185 56.466 56.287 -0.010 0.000 1.024 84 K CB 0.633 33.127 32.500 -0.010 0.000 0.700 84 K HN 2.178 nan 8.250 nan 0.000 0.424 85 G N 1.796 110.589 108.800 -0.012 0.000 2.733 85 G HA2 -0.267 3.693 3.960 0.000 0.000 0.686 85 G HA3 -0.267 3.693 3.960 0.000 0.000 0.686 85 G C -0.562 174.327 174.900 -0.018 0.000 1.373 85 G CA -0.678 44.414 45.100 -0.013 0.000 0.838 85 G HN 0.244 nan 8.290 nan 0.000 0.588 86 K N 0.283 120.671 120.400 -0.021 0.000 2.336 86 K HA 0.445 4.765 4.320 0.000 0.000 0.262 86 K C 1.659 178.236 176.600 -0.038 0.000 0.992 86 K CA 0.556 56.824 56.287 -0.031 0.000 0.927 86 K CB 0.042 32.523 32.500 -0.031 0.000 0.956 86 K HN 1.039 nan 8.250 nan 0.000 0.495 87 G N 1.536 110.306 108.800 -0.050 0.000 2.479 87 G HA2 -0.020 3.940 3.960 0.000 0.000 0.275 87 G HA3 -0.020 3.940 3.960 0.000 0.000 0.275 87 G C -0.775 174.085 174.900 -0.067 0.000 1.421 87 G CA -0.484 44.584 45.100 -0.054 0.000 1.059 87 G HN 0.788 nan 8.290 nan 0.000 0.535 88 N N -1.241 117.414 118.700 -0.074 0.000 2.370 88 N HA 0.402 5.142 4.740 0.000 0.000 0.303 88 N C -0.341 175.084 175.510 -0.141 0.000 1.103 88 N CA -0.815 52.184 53.050 -0.084 0.000 0.848 88 N CB 2.135 40.592 38.487 -0.050 0.000 1.235 88 N HN 0.450 nan 8.380 nan 0.000 0.496 89 V N -0.920 118.883 119.914 -0.184 0.000 2.416 89 V HA 0.089 4.209 4.120 0.000 0.000 0.267 89 V C 0.852 176.794 176.094 -0.253 0.000 1.007 89 V CA 0.039 62.148 62.300 -0.319 0.000 1.102 89 V CB -0.038 31.532 31.823 -0.422 0.000 1.035 89 V HN 0.647 nan 8.190 nan 0.000 0.473 90 E N 3.965 124.009 120.200 -0.261 0.000 2.033 90 E HA 0.141 4.491 4.350 0.000 0.000 0.189 90 E C 0.562 177.165 176.600 0.004 0.000 0.979 90 E CA 1.597 57.945 56.400 -0.087 0.000 0.802 90 E CB 0.058 29.761 29.700 0.004 0.000 0.763 90 E HN 0.986 nan 8.360 nan 0.000 0.449 91 Y N -3.938 116.282 120.300 -0.132 0.000 2.914 91 Y HA 0.669 5.219 4.550 0.000 0.000 0.315 91 Y C -1.237 174.532 175.900 -0.218 0.000 1.345 91 Y CA -1.799 56.268 58.100 -0.056 0.000 1.121 91 Y CB 0.497 38.962 38.460 0.008 0.000 1.363 91 Y HN -0.216 nan 8.280 nan 0.000 0.566 92 W N 0.858 122.295 121.300 0.228 0.000 2.587 92 W HA 0.662 5.322 4.660 0.000 0.000 0.324 92 W C -1.258 175.341 176.519 0.133 0.000 1.008 92 W CA -0.756 56.633 57.345 0.074 0.000 1.265 92 W CB 1.933 31.377 29.460 -0.027 0.000 1.328 92 W HN 0.457 nan 8.180 nan 0.000 0.432 93 V N 2.950 123.039 119.914 0.291 0.000 2.997 93 V HA 0.835 4.955 4.120 0.000 0.000 0.311 93 V C -0.230 175.952 176.094 0.146 0.000 1.066 93 V CA -0.781 61.654 62.300 0.226 0.000 1.039 93 V CB 1.777 33.724 31.823 0.207 0.000 1.081 93 V HN 0.528 nan 8.190 nan 0.000 0.467 94 A N 4.751 127.629 122.820 0.098 0.000 2.409 94 A HA 0.641 4.961 4.320 0.000 0.000 0.300 94 A C -1.023 176.598 177.584 0.062 0.000 1.273 94 A CA -0.539 51.538 52.037 0.067 0.000 0.774 94 A CB 0.481 19.498 19.000 0.028 0.000 1.144 94 A HN 0.637 nan 8.150 nan 0.000 0.472 95 L N 3.661 124.924 121.223 0.068 0.000 2.562 95 L HA 0.277 4.617 4.340 0.000 0.000 0.271 95 L C 0.295 177.190 176.870 0.042 0.000 1.167 95 L CA 0.915 55.787 54.840 0.054 0.000 0.917 95 L CB -0.290 41.802 42.059 0.055 0.000 1.187 95 L HN 0.632 nan 8.230 nan 0.000 0.482 96 I N 1.696 122.285 120.570 0.031 0.000 2.892 96 I HA 0.739 4.909 4.170 0.000 0.000 0.306 96 I C -0.907 175.221 176.117 0.018 0.000 1.078 96 I CA -0.772 60.539 61.300 0.020 0.000 1.032 96 I CB 2.179 40.184 38.000 0.009 0.000 1.229 96 I HN 0.573 nan 8.210 nan 0.000 0.435 97 Q N 2.245 122.052 119.800 0.012 0.000 2.553 97 Q HA 0.582 4.922 4.340 0.000 0.000 0.293 97 Q C -3.045 172.959 176.000 0.007 0.000 1.038 97 Q CA -2.286 53.524 55.803 0.011 0.000 0.777 97 Q CB 0.857 29.603 28.738 0.013 0.000 1.487 97 Q HN 0.380 nan 8.270 nan 0.000 0.426 98 P HA 0.036 nan 4.420 nan 0.000 0.253 98 P C 0.455 177.756 177.300 0.001 0.000 1.170 98 P CA 2.283 65.385 63.100 0.005 0.000 0.806 98 P CB -0.313 31.391 31.700 0.007 0.000 0.775 99 G N 3.007 111.805 108.800 -0.003 0.000 3.180 99 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 99 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 99 G C -0.128 174.763 174.900 -0.015 0.000 1.149 99 G CA -0.615 44.480 45.100 -0.008 0.000 0.847 99 G HN 0.389 nan 8.290 nan 0.000 0.469 100 K N 1.694 122.086 120.400 -0.013 0.000 2.441 100 K HA 0.161 4.481 4.320 0.000 0.000 0.273 100 K C 0.381 176.957 176.600 -0.040 0.000 1.090 100 K CA 0.344 56.618 56.287 -0.021 0.000 1.158 100 K CB 0.963 33.453 32.500 -0.017 0.000 0.847 100 K HN 0.628 nan 8.250 nan 0.000 0.483 101 V N 7.316 127.202 119.914 -0.045 0.000 2.352 101 V HA -0.058 4.062 4.120 0.000 0.000 0.253 101 V C 1.571 177.604 176.094 -0.102 0.000 1.083 101 V CA -0.339 61.920 62.300 -0.068 0.000 0.993 101 V CB -0.277 31.515 31.823 -0.050 0.000 1.111 101 V HN 0.555 nan 8.190 nan 0.000 0.490 102 L N 6.629 127.771 121.223 -0.135 0.000 1.941 102 L HA -0.096 4.244 4.340 0.000 0.000 0.224 102 L C 0.932 177.525 176.870 -0.463 0.000 1.081 102 L CA 2.198 56.866 54.840 -0.286 0.000 0.784 102 L CB -1.412 40.563 42.059 -0.140 0.000 0.894 102 L HN 0.621 nan 8.230 nan 0.000 0.436 103 Y N -1.813 118.434 120.300 -0.088 0.000 2.833 103 Y HA 0.590 5.140 4.550 0.000 0.000 0.323 103 Y C 0.038 175.980 175.900 0.070 0.000 1.220 103 Y CA -1.167 56.955 58.100 0.037 0.000 1.174 103 Y CB 0.845 39.379 38.460 0.123 0.000 1.404 103 Y HN 0.007 nan 8.280 nan 0.000 0.607 104 E N 0.815 121.338 120.200 0.538 0.000 2.415 104 E HA 0.309 4.659 4.350 0.000 0.000 0.302 104 E C -1.631 175.418 176.600 0.749 0.000 0.907 104 E CA -0.401 56.315 56.400 0.526 0.000 0.798 104 E CB 1.574 31.452 29.700 0.297 0.000 1.315 104 E HN 0.566 nan 8.360 nan 0.000 0.396 105 M N 2.716 122.781 119.600 0.774 0.000 2.371 105 M HA 0.353 4.833 4.480 0.000 0.000 0.301 105 M C -0.025 176.597 176.300 0.537 0.000 1.173 105 M CA 0.679 56.331 55.300 0.587 0.000 1.020 105 M CB 1.165 34.002 32.600 0.394 0.000 1.490 105 M HN 0.618 nan 8.290 nan 0.000 0.485 106 D N -0.306 120.367 120.400 0.455 0.000 2.574 106 D HA 0.183 4.823 4.640 0.000 0.000 0.166 106 D C 0.288 176.735 176.300 0.244 0.000 1.445 106 D CA 0.320 54.501 54.000 0.301 0.000 1.453 106 D CB -0.117 40.955 40.800 0.452 0.000 1.814 106 D HN 0.674 nan 8.370 nan 0.000 0.327 107 G N 1.410 110.349 108.800 0.231 0.000 3.209 107 G HA2 0.515 4.475 3.960 0.000 0.000 0.274 107 G HA3 0.515 4.475 3.960 0.000 0.000 0.274 107 G C -0.680 174.315 174.900 0.158 0.000 0.850 107 G CA 0.064 45.262 45.100 0.165 0.000 1.907 107 G HN 0.282 nan 8.290 nan 0.000 0.591 108 V N 2.148 122.193 119.914 0.218 0.000 3.088 108 V HA 0.347 4.467 4.120 0.000 0.000 0.272 108 V C -2.519 173.715 176.094 0.234 0.000 1.611 108 V CA -1.395 61.006 62.300 0.169 0.000 0.990 108 V CB 2.778 34.663 31.823 0.102 0.000 1.234 108 V HN 0.378 nan 8.190 nan 0.000 0.453 109 P HA 0.150 nan 4.420 nan 0.000 0.267 109 P C 0.159 177.446 177.300 -0.021 0.000 1.200 109 P CA 0.048 63.206 63.100 0.097 0.000 0.772 109 P CB 0.364 32.079 31.700 0.026 0.000 0.855 110 E N 1.964 122.155 120.200 -0.016 0.000 2.428 110 E HA -0.163 4.187 4.350 0.000 0.000 0.199 110 E C 0.587 176.962 176.600 -0.375 0.000 1.172 110 E CA 0.791 56.963 56.400 -0.381 0.000 0.941 110 E CB -0.153 29.526 29.700 -0.035 0.000 1.001 110 E HN 0.411 nan 8.360 nan 0.000 0.501 111 E N 0.013 120.064 120.200 -0.249 0.000 2.378 111 E HA 0.102 4.452 4.350 0.000 0.000 0.200 111 E C 0.648 177.124 176.600 -0.206 0.000 0.882 111 E CA -0.168 56.104 56.400 -0.214 0.000 1.061 111 E CB -0.078 29.549 29.700 -0.121 0.000 1.049 111 E HN 0.175 nan 8.360 nan 0.000 0.494 112 L N 1.188 122.317 121.223 -0.156 0.000 2.672 112 L HA 0.460 4.800 4.340 0.000 0.000 0.238 112 L C -0.004 176.754 176.870 -0.186 0.000 1.392 112 L CA 0.879 55.638 54.840 -0.135 0.000 1.238 112 L CB -0.818 41.193 42.059 -0.080 0.000 1.548 112 L HN 0.370 nan 8.230 nan 0.000 0.423 113 A N 1.064 123.728 122.820 -0.260 0.000 1.544 113 A HA 0.025 4.345 4.320 0.000 0.000 0.206 113 A C 1.964 179.420 177.584 -0.213 0.000 1.895 113 A CA 0.201 52.035 52.037 -0.338 0.000 1.585 113 A CB -0.232 18.538 19.000 -0.383 0.000 1.485 113 A HN 0.374 nan 8.150 nan 0.000 0.342 114 R N 0.263 120.522 120.500 -0.402 0.000 2.152 114 R HA -0.048 4.292 4.340 0.000 0.000 0.232 114 R C 0.317 176.504 176.300 -0.189 0.000 1.117 114 R CA 1.653 57.397 56.100 -0.594 0.000 0.981 114 R CB 0.110 29.880 30.300 -0.883 0.000 0.870 114 R HN 0.329 nan 8.270 nan 0.000 0.451 115 E N -0.942 119.156 120.200 -0.170 0.000 3.269 115 E HA 0.194 4.544 4.350 0.000 0.000 0.221 115 E C -0.864 175.686 176.600 -0.082 0.000 1.113 115 E CA 0.009 56.353 56.400 -0.093 0.000 1.385 115 E CB 1.349 30.988 29.700 -0.100 0.000 1.345 115 E HN 0.451 nan 8.360 nan 0.000 0.435 116 A N 0.013 122.790 122.820 -0.071 0.000 1.806 116 A HA 0.112 4.432 4.320 0.000 0.000 0.193 116 A C 0.950 178.527 177.584 -0.013 0.000 1.883 116 A CA -0.140 51.831 52.037 -0.109 0.000 1.434 116 A CB -0.137 18.716 19.000 -0.244 0.000 1.505 116 A HN 0.179 nan 8.150 nan 0.000 0.364 117 F N 1.346 121.333 119.950 0.062 0.000 2.219 117 F HA 0.161 4.688 4.527 0.000 0.000 0.294 117 F C 2.112 177.949 175.800 0.060 0.000 1.086 117 F CA 1.306 59.351 58.000 0.076 0.000 1.330 117 F CB -0.253 38.870 39.000 0.205 0.000 1.047 117 F HN 0.246 nan 8.300 nan 0.000 0.495 118 K N 0.501 121.062 120.400 0.270 0.000 2.211 118 K HA -0.177 4.143 4.320 0.000 0.000 0.204 118 K C 2.099 178.753 176.600 0.090 0.000 1.047 118 K CA 1.081 57.456 56.287 0.146 0.000 0.935 118 K CB -0.256 32.291 32.500 0.078 0.000 0.728 118 K HN 0.311 nan 8.250 nan 0.000 0.452 119 L N -0.132 121.135 121.223 0.073 0.000 2.162 119 L HA -0.022 4.318 4.340 0.000 0.000 0.205 119 L C 2.265 179.159 176.870 0.040 0.000 1.086 119 L CA 0.842 55.702 54.840 0.034 0.000 0.778 119 L CB -0.256 41.806 42.059 0.004 0.000 0.928 119 L HN 0.270 nan 8.230 nan 0.000 0.446 120 A N 0.404 123.266 122.820 0.070 0.000 1.819 120 A HA -0.007 4.313 4.320 0.000 0.000 0.215 120 A C 1.554 179.164 177.584 0.043 0.000 1.226 120 A CA 0.935 52.995 52.037 0.039 0.000 0.608 120 A CB -1.039 18.002 19.000 0.069 0.000 0.877 120 A HN 0.349 nan 8.150 nan 0.000 0.452 121 A N -0.794 122.074 122.820 0.079 0.000 3.017 121 A HA 0.458 4.778 4.320 0.000 0.000 0.283 121 A C 0.723 178.343 177.584 0.061 0.000 1.892 121 A CA 0.908 52.989 52.037 0.073 0.000 1.469 121 A CB -1.149 17.899 19.000 0.081 0.000 0.999 121 A HN 1.662 nan 8.150 nan 0.000 0.605 122 A N 1.211 124.058 122.820 0.045 0.000 2.691 122 A HA 0.237 4.557 4.320 0.000 0.000 0.185 122 A C 1.372 178.971 177.584 0.026 0.000 1.435 122 A CA 0.027 52.085 52.037 0.034 0.000 1.075 122 A CB 0.222 19.240 19.000 0.030 0.000 1.297 122 A HN 0.393 nan 8.150 nan 0.000 0.502 123 K N 0.024 120.441 120.400 0.029 0.000 2.370 123 K HA 0.383 4.703 4.320 0.000 0.000 0.194 123 K C 0.374 176.994 176.600 0.033 0.000 1.070 123 K CA 0.201 56.503 56.287 0.024 0.000 0.998 123 K CB 0.211 32.723 32.500 0.021 0.000 0.911 123 K HN 0.480 nan 8.250 nan 0.000 0.533 124 L N 2.166 123.417 121.223 0.048 0.000 2.418 124 L HA 0.130 4.470 4.340 0.000 0.000 0.265 124 L C -1.303 175.590 176.870 0.039 0.000 1.143 124 L CA -1.469 53.405 54.840 0.056 0.000 0.809 124 L CB 0.130 42.241 42.059 0.086 0.000 1.124 124 L HN -0.138 nan 8.230 nan 0.000 0.456 125 P HA 0.050 nan 4.420 nan 0.000 0.215 125 P C 0.002 177.317 177.300 0.026 0.000 1.160 125 P CA 0.509 63.622 63.100 0.022 0.000 0.869 125 P CB 0.222 31.932 31.700 0.016 0.000 0.782 126 I N 1.774 122.362 120.570 0.030 0.000 2.618 126 I HA -0.003 4.167 4.170 0.000 0.000 0.284 126 I C 1.190 177.326 176.117 0.031 0.000 1.146 126 I CA -0.410 60.907 61.300 0.028 0.000 1.425 126 I CB -0.281 37.736 38.000 0.027 0.000 1.383 126 I HN -0.050 nan 8.210 nan 0.000 0.562 127 K N 4.620 125.036 120.400 0.027 0.000 2.274 127 K HA 0.260 4.580 4.320 0.000 0.000 0.255 127 K C 0.196 176.814 176.600 0.031 0.000 1.005 127 K CA -0.200 56.105 56.287 0.029 0.000 0.864 127 K CB -0.281 32.235 32.500 0.026 0.000 1.013 127 K HN 0.811 nan 8.250 nan 0.000 0.519 128 T N -3.788 110.787 114.554 0.035 0.000 2.618 128 T HA 0.553 4.903 4.350 0.000 0.000 0.293 128 T C -0.652 174.073 174.700 0.043 0.000 1.093 128 T CA -0.794 61.325 62.100 0.031 0.000 1.061 128 T CB 1.846 70.734 68.868 0.032 0.000 1.498 128 T HN 0.736 nan 8.240 nan 0.000 0.494 129 T N -0.346 114.234 114.554 0.043 0.000 3.003 129 T HA 0.483 4.833 4.350 0.000 0.000 0.354 129 T C -2.079 172.681 174.700 0.101 0.000 1.651 129 T CA -0.712 61.439 62.100 0.085 0.000 1.103 129 T CB 1.047 69.955 68.868 0.066 0.000 1.450 129 T HN 0.643 nan 8.240 nan 0.000 0.484 130 F N 3.517 123.492 119.950 0.042 0.000 2.382 130 F HA 0.733 5.260 4.527 0.000 0.000 0.331 130 F C -0.358 175.493 175.800 0.086 0.000 1.121 130 F CA 0.222 58.268 58.000 0.077 0.000 1.183 130 F CB 0.898 39.962 39.000 0.106 0.000 1.207 130 F HN 0.364 nan 8.300 nan 0.000 0.555 131 V N 4.270 123.972 119.914 -0.353 0.000 2.841 131 V HA 0.251 4.371 4.120 0.000 0.000 0.310 131 V C 0.129 176.250 176.094 0.045 0.000 1.090 131 V CA -0.519 61.738 62.300 -0.072 0.000 0.930 131 V CB 1.776 33.532 31.823 -0.112 0.000 1.014 131 V HN 0.969 nan 8.190 nan 0.000 0.425 132 T N 1.904 116.585 114.554 0.211 0.000 2.975 132 T HA 0.054 4.404 4.350 0.000 0.000 0.220 132 T C 1.182 175.944 174.700 0.103 0.000 1.011 132 T CA 1.215 63.492 62.100 0.296 0.000 1.880 132 T CB 0.120 69.118 68.868 0.218 0.000 1.348 132 T HN 0.708 nan 8.240 nan 0.000 0.415 133 K N -1.087 119.327 120.400 0.024 0.000 2.479 133 K HA 0.110 4.430 4.320 0.000 0.000 0.175 133 K C -1.044 175.525 176.600 -0.051 0.000 1.873 133 K CA 0.320 56.571 56.287 -0.060 0.000 1.147 133 K CB 0.736 33.161 32.500 -0.125 0.000 1.777 133 K HN 0.407 nan 8.250 nan 0.000 0.558 134 T N 0.813 115.355 114.554 -0.019 0.000 0.587 134 T HA -0.123 4.227 4.350 0.000 0.000 0.768 134 T C 0.821 175.498 174.700 -0.037 0.000 0.992 134 T CA 0.515 62.602 62.100 -0.021 0.000 4.050 134 T CB -0.405 68.447 68.868 -0.026 0.000 2.287 134 T HN 0.067 nan 8.240 nan 0.000 0.395 135 V N 3.513 123.412 119.914 -0.027 0.000 2.223 135 V HA -0.106 4.014 4.120 0.000 0.000 0.244 135 V C 1.646 177.717 176.094 -0.040 0.000 1.045 135 V CA 2.224 64.504 62.300 -0.033 0.000 1.000 135 V CB -0.285 31.526 31.823 -0.020 0.000 0.635 135 V HN 0.865 nan 8.190 nan 0.000 0.445 136 M N 0.000 119.581 119.600 -0.032 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 136 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411