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 2qnd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRFHEQFIVR EDLXGLAIGT HGANIQQARK VPGVTAIDLD EDTCTFHIYG DATA SEQUENCE EDQDAVKKAR SFLEFAEDVI QVPRNLVGKV IGKNGKLIQE IVDKSGVVRV DATA SEQUENCE RIEAENEKNV PQEEGXVPFV FVGTKDSIAN ATVLLDYHLN YLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.319 174.600 -0.469 0.000 1.055 2 S CA 0.000 58.067 58.200 -0.221 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 R N 1.635 121.874 120.500 -0.436 0.000 2.298 3 R HA 0.757 5.097 4.340 -0.000 0.000 0.310 3 R C -1.380 174.614 176.300 -0.511 0.000 1.068 3 R CA -0.323 55.602 56.100 -0.291 0.000 0.957 3 R CB -0.040 30.196 30.300 -0.106 0.000 1.003 3 R HN 0.579 nan 8.270 nan 0.000 0.454 4 F N 2.742 122.786 119.950 0.157 0.000 2.563 4 F HA 0.370 4.897 4.527 -0.000 0.000 0.316 4 F C 0.250 176.190 175.800 0.233 0.000 1.076 4 F CA -0.704 57.392 58.000 0.161 0.000 0.921 4 F CB 1.763 40.823 39.000 0.099 0.000 1.209 4 F HN 0.405 nan 8.300 nan 0.000 0.462 5 H N 2.674 121.918 119.070 0.290 0.000 2.600 5 H HA 0.420 4.976 4.556 -0.000 0.000 0.357 5 H C -1.460 173.929 175.328 0.101 0.000 1.106 5 H CA -0.667 55.465 56.048 0.139 0.000 1.193 5 H CB 1.719 31.584 29.762 0.172 0.000 1.594 5 H HN 0.649 nan 8.280 nan 0.000 0.526 6 E N 3.551 123.438 120.200 -0.522 0.000 2.222 6 E HA 0.143 4.493 4.350 -0.000 0.000 0.267 6 E C -0.885 175.319 176.600 -0.660 0.000 0.884 6 E CA -0.885 55.262 56.400 -0.420 0.000 0.764 6 E CB 3.031 32.678 29.700 -0.088 0.000 1.169 6 E HN 0.662 nan 8.360 nan 0.000 0.413 7 Q N 1.741 121.295 119.800 -0.411 0.000 2.375 7 Q HA 0.717 5.057 4.340 -0.000 0.000 0.271 7 Q C -1.221 174.772 176.000 -0.011 0.000 1.074 7 Q CA -0.902 54.685 55.803 -0.361 0.000 0.808 7 Q CB 1.450 29.964 28.738 -0.373 0.000 1.327 7 Q HN 0.446 nan 8.270 nan 0.000 0.441 8 F N -0.369 119.489 119.950 -0.153 0.000 2.641 8 F HA 0.649 5.176 4.527 -0.000 0.000 0.308 8 F C -1.365 174.445 175.800 0.017 0.000 1.105 8 F CA -1.463 56.511 58.000 -0.043 0.000 0.964 8 F CB 1.161 40.153 39.000 -0.013 0.000 1.294 8 F HN 0.464 nan 8.300 nan 0.000 0.442 9 I N 3.094 123.742 120.570 0.130 0.000 2.428 9 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 9 I C -0.644 175.609 176.117 0.226 0.000 1.019 9 I CA -1.149 60.202 61.300 0.085 0.000 1.351 9 I CB 1.590 39.627 38.000 0.062 0.000 1.412 9 I HN 0.445 nan 8.210 nan 0.000 0.513 10 V N 7.041 127.078 119.914 0.204 0.000 2.409 10 V HA 0.328 4.447 4.120 -0.000 0.000 0.291 10 V C 0.364 176.545 176.094 0.145 0.000 1.020 10 V CA -0.791 61.672 62.300 0.271 0.000 0.848 10 V CB 1.593 33.678 31.823 0.437 0.000 0.990 10 V HN 0.695 nan 8.190 nan 0.000 0.430 11 R N 2.800 123.379 120.500 0.132 0.000 2.640 11 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 11 R C 1.482 177.817 176.300 0.058 0.000 1.024 11 R CA -0.099 56.049 56.100 0.080 0.000 1.085 11 R CB 0.460 30.806 30.300 0.077 0.000 0.963 11 R HN 0.716 nan 8.270 nan 0.000 0.426 12 E N 2.486 122.705 120.200 0.030 0.000 2.108 12 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 12 E C 1.106 177.714 176.600 0.014 0.000 1.022 12 E CA 2.181 58.589 56.400 0.013 0.000 0.823 12 E CB 0.000 29.703 29.700 0.005 0.000 0.744 12 E HN 0.708 nan 8.360 nan 0.000 0.456 13 D N -0.284 120.127 120.400 0.018 0.000 2.348 13 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 13 D C 1.217 177.519 176.300 0.003 0.000 0.970 13 D CA 0.323 54.329 54.000 0.010 0.000 0.889 13 D CB -0.166 40.642 40.800 0.013 0.000 0.912 13 D HN 0.180 nan 8.370 nan 0.000 0.524 17 L N 1.535 122.581 121.223 -0.296 0.000 2.056 17 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 17 L C 3.304 179.749 176.870 -0.709 0.000 1.078 17 L CA 1.607 56.087 54.840 -0.600 0.000 0.749 17 L CB -0.404 41.045 42.059 -1.017 0.000 0.901 17 L HN 0.327 nan 8.230 nan 0.000 0.433 18 A N 0.376 122.899 122.820 -0.494 0.000 1.883 18 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 18 A C 2.186 179.813 177.584 0.073 0.000 1.186 18 A CA 1.655 53.678 52.037 -0.023 0.000 0.624 18 A CB -0.533 18.640 19.000 0.289 0.000 0.822 18 A HN 0.279 nan 8.150 nan 0.000 0.444 19 I N -1.180 119.436 120.570 0.077 0.000 2.286 19 I HA 0.087 4.257 4.170 -0.000 0.000 0.245 19 I C 1.540 177.680 176.117 0.038 0.000 1.104 19 I CA 1.601 62.957 61.300 0.095 0.000 1.397 19 I CB -2.219 35.846 38.000 0.109 0.000 1.072 19 I HN 0.554 nan 8.210 nan 0.000 0.417 20 G N 1.094 109.889 108.800 -0.010 0.000 2.746 20 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.685 20 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.685 20 G C 0.195 175.081 174.900 -0.022 0.000 1.350 20 G CA -0.227 44.861 45.100 -0.019 0.000 0.837 20 G HN 0.473 nan 8.290 nan 0.000 0.564 21 T N -1.876 112.641 114.554 -0.062 0.000 2.853 21 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 21 T C 0.930 175.569 174.700 -0.102 0.000 0.978 21 T CA 1.025 63.040 62.100 -0.141 0.000 1.152 21 T CB 0.128 68.852 68.868 -0.241 0.000 0.914 21 T HN 1.785 nan 8.240 nan 0.000 0.539 22 H N 1.709 120.779 119.070 0.001 0.000 2.690 22 H HA -0.207 4.349 4.556 -0.000 0.000 0.309 22 H C 1.438 176.769 175.328 0.006 0.000 1.138 22 H CA 0.414 56.464 56.048 0.004 0.000 1.142 22 H CB -1.762 28.001 29.762 0.002 0.000 1.410 22 H HN 1.429 nan 8.280 nan 0.000 0.409 23 G N -1.156 107.709 108.800 0.108 0.000 2.198 23 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 23 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 23 G C 1.179 176.102 174.900 0.039 0.000 1.025 23 G CA 0.745 45.887 45.100 0.070 0.000 0.769 23 G HN 0.936 nan 8.290 nan 0.000 0.507 24 A N 0.127 122.961 122.820 0.024 0.000 1.883 24 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 24 A C 2.164 179.721 177.584 -0.044 0.000 1.186 24 A CA 2.373 54.405 52.037 -0.008 0.000 0.624 24 A CB -0.456 18.535 19.000 -0.015 0.000 0.822 24 A HN 0.767 nan 8.150 nan 0.000 0.444 25 N N -0.250 118.437 118.700 -0.022 0.000 2.106 25 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 25 N C 1.567 177.032 175.510 -0.074 0.000 1.029 25 N CA 1.686 54.717 53.050 -0.031 0.000 0.848 25 N CB -0.340 38.194 38.487 0.078 0.000 1.007 25 N HN 0.490 nan 8.380 nan 0.000 0.423 26 I N 0.300 120.860 120.570 -0.017 0.000 2.286 26 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 26 I C 2.350 178.443 176.117 -0.040 0.000 1.115 26 I CA 1.085 62.377 61.300 -0.014 0.000 1.392 26 I CB -0.199 37.836 38.000 0.059 0.000 1.065 26 I HN 0.379 nan 8.210 nan 0.000 0.418 27 Q N 0.570 120.344 119.800 -0.044 0.000 2.084 27 Q HA -0.306 4.033 4.340 -0.000 0.000 0.202 27 Q C 2.173 178.104 176.000 -0.116 0.000 0.978 27 Q CA 2.251 58.024 55.803 -0.050 0.000 0.844 27 Q CB -0.178 28.541 28.738 -0.032 0.000 0.898 27 Q HN 0.761 nan 8.270 nan 0.000 0.426 28 Q N -0.696 118.968 119.800 -0.227 0.000 2.079 28 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 28 Q C 1.983 177.718 176.000 -0.443 0.000 0.974 28 Q CA 1.289 56.858 55.803 -0.390 0.000 0.840 28 Q CB -0.459 27.915 28.738 -0.607 0.000 0.898 28 Q HN 0.326 nan 8.270 nan 0.000 0.430 29 A N 1.647 124.216 122.820 -0.418 0.000 1.917 29 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 29 A C 2.204 179.791 177.584 0.006 0.000 1.182 29 A CA 1.799 53.793 52.037 -0.072 0.000 0.633 29 A CB -0.574 18.448 19.000 0.037 0.000 0.819 29 A HN 0.421 nan 8.150 nan 0.000 0.448 30 R N -0.248 120.241 120.500 -0.019 0.000 2.148 30 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 30 R C 1.649 177.962 176.300 0.021 0.000 1.088 30 R CA 1.423 57.538 56.100 0.025 0.000 0.985 30 R CB -0.117 30.201 30.300 0.030 0.000 0.880 30 R HN 0.759 nan 8.270 nan 0.000 0.451 31 K N -0.138 120.255 120.400 -0.013 0.000 2.417 31 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 31 K C -0.037 176.576 176.600 0.022 0.000 1.023 31 K CA -0.060 56.227 56.287 -0.000 0.000 1.122 31 K CB 0.503 32.992 32.500 -0.019 0.000 0.850 31 K HN -0.161 nan 8.250 nan 0.000 0.521 32 V N 4.023 123.965 119.914 0.046 0.000 2.557 32 V HA 0.024 4.144 4.120 -0.000 0.000 0.301 32 V C -2.104 174.030 176.094 0.067 0.000 1.026 32 V CA -1.211 61.138 62.300 0.081 0.000 1.137 32 V CB 0.080 31.980 31.823 0.128 0.000 0.917 32 V HN 0.222 nan 8.190 nan 0.000 0.484 33 P HA 0.277 nan 4.420 nan 0.000 0.267 33 P C 0.903 178.239 177.300 0.061 0.000 1.209 33 P CA 1.198 64.330 63.100 0.053 0.000 0.763 33 P CB 0.629 32.355 31.700 0.044 0.000 0.816 34 G N 1.541 110.382 108.800 0.068 0.000 2.213 34 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 34 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 34 G C -0.069 174.893 174.900 0.105 0.000 0.992 34 G CA -0.302 44.849 45.100 0.083 0.000 0.632 34 G HN 0.515 nan 8.290 nan 0.000 0.511 35 V N 2.261 122.235 119.914 0.101 0.000 2.406 35 V HA 0.496 4.616 4.120 -0.000 0.000 0.272 35 V C 1.444 177.611 176.094 0.122 0.000 1.043 35 V CA 0.825 63.197 62.300 0.120 0.000 0.915 35 V CB 1.256 33.145 31.823 0.110 0.000 0.988 35 V HN 0.308 nan 8.190 nan 0.000 0.466 36 T N 3.139 117.784 114.554 0.152 0.000 3.010 36 T HA 0.373 4.723 4.350 -0.000 0.000 0.252 36 T C 0.531 175.321 174.700 0.150 0.000 1.047 36 T CA 0.968 63.150 62.100 0.137 0.000 1.140 36 T CB 0.393 69.343 68.868 0.136 0.000 0.885 36 T HN 0.823 nan 8.240 nan 0.000 0.464 37 A N 0.651 123.603 122.820 0.220 0.000 2.574 37 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 37 A C -1.734 176.015 177.584 0.274 0.000 1.062 37 A CA -0.754 51.428 52.037 0.242 0.000 0.686 37 A CB 1.115 20.279 19.000 0.273 0.000 1.285 37 A HN 0.294 nan 8.150 nan 0.000 0.403 38 I N 2.231 122.936 120.570 0.224 0.000 2.411 38 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 38 I C -1.112 175.162 176.117 0.262 0.000 1.012 38 I CA -0.550 60.884 61.300 0.223 0.000 1.119 38 I CB 1.734 39.837 38.000 0.172 0.000 1.261 38 I HN 0.550 nan 8.210 nan 0.000 0.448 39 D N 5.085 125.666 120.400 0.301 0.000 2.332 39 D HA 0.629 5.268 4.640 -0.000 0.000 0.252 39 D C -0.898 175.533 176.300 0.217 0.000 1.050 39 D CA -0.186 53.972 54.000 0.263 0.000 0.970 39 D CB 2.145 43.132 40.800 0.312 0.000 1.141 39 D HN 0.186 nan 8.370 nan 0.000 0.485 40 L N 1.492 122.763 121.223 0.079 0.000 2.404 40 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 40 L C -1.260 175.568 176.870 -0.070 0.000 0.980 40 L CA -0.724 54.032 54.840 -0.139 0.000 0.836 40 L CB 1.761 43.642 42.059 -0.297 0.000 1.238 40 L HN 0.146 nan 8.230 nan 0.000 0.408 41 D N 3.677 124.056 120.400 -0.036 0.000 2.359 41 D HA 0.056 4.696 4.640 -0.000 0.000 0.250 41 D C 0.797 177.042 176.300 -0.092 0.000 1.264 41 D CA 0.158 54.144 54.000 -0.023 0.000 0.911 41 D CB 0.882 41.716 40.800 0.058 0.000 1.056 41 D HN 0.572 nan 8.370 nan 0.000 0.499 42 E N 2.602 122.754 120.200 -0.080 0.000 2.265 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 42 E C 0.694 177.258 176.600 -0.060 0.000 0.996 42 E CA 0.810 57.161 56.400 -0.082 0.000 0.832 42 E CB 0.242 29.909 29.700 -0.054 0.000 0.756 42 E HN 0.577 nan 8.360 nan 0.000 0.491 43 D N 0.045 120.421 120.400 -0.041 0.000 2.183 43 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 43 D C 1.710 177.994 176.300 -0.027 0.000 0.969 43 D CA 1.620 55.604 54.000 -0.026 0.000 0.842 43 D CB 0.015 40.806 40.800 -0.014 0.000 0.957 43 D HN 0.287 nan 8.370 nan 0.000 0.484 44 T N -3.559 110.974 114.554 -0.035 0.000 3.145 44 T HA 0.149 4.499 4.350 -0.000 0.000 0.281 44 T C 0.839 175.502 174.700 -0.062 0.000 1.003 44 T CA -0.339 61.743 62.100 -0.030 0.000 0.901 44 T CB -0.858 68.007 68.868 -0.006 0.000 1.112 44 T HN 0.078 nan 8.240 nan 0.000 0.535 45 C N 2.378 121.615 119.300 -0.105 0.000 3.886 45 C HA -0.124 4.336 4.460 -0.000 0.000 0.295 45 C C 0.590 175.430 174.990 -0.250 0.000 1.411 45 C CA 0.756 59.665 59.018 -0.181 0.000 2.059 45 C CB -3.127 24.552 27.740 -0.100 0.000 1.329 45 C HN 0.748 nan 8.230 nan 0.000 0.670 46 T N 0.908 115.298 114.554 -0.274 0.000 2.770 46 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 46 T C -0.205 174.212 174.700 -0.470 0.000 0.988 46 T CA -0.118 61.792 62.100 -0.317 0.000 0.957 46 T CB 0.612 69.379 68.868 -0.167 0.000 0.930 46 T HN 0.207 nan 8.240 nan 0.000 0.443 47 F N 2.825 122.410 119.950 -0.607 0.000 2.399 47 F HA 0.301 4.828 4.527 -0.000 0.000 0.342 47 F C 1.338 176.665 175.800 -0.789 0.000 1.106 47 F CA -0.361 57.244 58.000 -0.659 0.000 1.196 47 F CB 0.771 39.178 39.000 -0.988 0.000 1.163 47 F HN 0.455 nan 8.300 nan 0.000 0.547 48 H N 4.964 123.986 119.070 -0.080 0.000 2.800 48 H HA 0.422 4.978 4.556 -0.000 0.000 0.322 48 H C -0.582 174.564 175.328 -0.302 0.000 0.979 48 H CA -0.413 55.522 56.048 -0.188 0.000 1.277 48 H CB 1.513 31.273 29.762 -0.003 0.000 1.484 48 H HN 0.405 nan 8.280 nan 0.000 0.512 49 I N 4.198 124.577 120.570 -0.318 0.000 2.377 49 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 49 I C -0.777 175.154 176.117 -0.309 0.000 0.987 49 I CA -0.700 60.496 61.300 -0.173 0.000 1.185 49 I CB 1.137 39.136 38.000 -0.002 0.000 1.341 49 I HN 0.389 nan 8.210 nan 0.000 0.455 50 Y N 3.782 124.202 120.300 0.199 0.000 2.409 50 Y HA 0.776 5.326 4.550 -0.000 0.000 0.343 50 Y C 0.593 176.591 175.900 0.163 0.000 0.973 50 Y CA -0.576 57.644 58.100 0.200 0.000 1.064 50 Y CB 2.308 40.873 38.460 0.175 0.000 1.207 50 Y HN 0.700 nan 8.280 nan 0.000 0.452 51 G N 1.198 110.194 108.800 0.326 0.000 2.494 51 G HA2 0.243 4.203 3.960 -0.000 0.000 0.308 51 G HA3 0.243 4.203 3.960 -0.000 0.000 0.308 51 G C -0.498 174.567 174.900 0.274 0.000 1.263 51 G CA -0.740 44.510 45.100 0.250 0.000 0.840 51 G HN 0.516 nan 8.290 nan 0.000 0.479 52 E N -0.128 120.215 120.200 0.239 0.000 2.340 52 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 52 E C -0.170 176.667 176.600 0.394 0.000 0.996 52 E CA 0.723 57.267 56.400 0.240 0.000 0.869 52 E CB 0.338 30.126 29.700 0.147 0.000 0.835 52 E HN 0.568 nan 8.360 nan 0.000 0.493 53 D N -0.915 119.689 120.400 0.340 0.000 2.655 53 D HA 0.060 4.699 4.640 -0.000 0.000 0.229 53 D C 0.423 176.627 176.300 -0.160 0.000 1.229 53 D CA -0.508 53.586 54.000 0.156 0.000 0.807 53 D CB 1.393 42.239 40.800 0.076 0.000 1.514 53 D HN -0.318 nan 8.370 nan 0.000 0.444 54 Q N 0.581 120.026 119.800 -0.592 0.000 2.061 54 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 54 Q C 0.966 176.822 176.000 -0.240 0.000 0.984 54 Q CA 1.761 57.232 55.803 -0.553 0.000 0.846 54 Q CB -0.214 28.160 28.738 -0.606 0.000 0.902 54 Q HN 0.545 nan 8.270 nan 0.000 0.421 55 D N 0.506 120.802 120.400 -0.173 0.000 2.106 55 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 55 D C 1.772 178.031 176.300 -0.069 0.000 0.997 55 D CA 1.748 55.684 54.000 -0.106 0.000 0.834 55 D CB -0.259 40.497 40.800 -0.074 0.000 0.956 55 D HN 0.276 nan 8.370 nan 0.000 0.448 56 A N 0.450 123.251 122.820 -0.032 0.000 1.865 56 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 56 A C 2.509 180.105 177.584 0.021 0.000 1.191 56 A CA 2.717 54.763 52.037 0.015 0.000 0.623 56 A CB -1.005 18.026 19.000 0.052 0.000 0.826 56 A HN 0.252 nan 8.150 nan 0.000 0.444 57 V N -2.437 117.486 119.914 0.016 0.000 2.548 57 V HA -0.126 3.993 4.120 -0.000 0.000 0.249 57 V C 1.930 178.010 176.094 -0.024 0.000 1.055 57 V CA 2.165 64.482 62.300 0.028 0.000 1.065 57 V CB -0.778 31.082 31.823 0.061 0.000 0.681 57 V HN 0.474 nan 8.190 nan 0.000 0.462 58 K N 0.561 120.915 120.400 -0.076 0.000 2.148 58 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 58 K C 2.301 178.813 176.600 -0.148 0.000 1.050 58 K CA 1.498 57.711 56.287 -0.124 0.000 0.942 58 K CB -0.185 32.230 32.500 -0.141 0.000 0.724 58 K HN 0.528 nan 8.250 nan 0.000 0.446 59 K N 1.040 121.373 120.400 -0.111 0.000 2.025 59 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 59 K C 2.160 178.706 176.600 -0.089 0.000 1.049 59 K CA 1.108 57.310 56.287 -0.141 0.000 0.933 59 K CB -0.081 32.383 32.500 -0.060 0.000 0.714 59 K HN 0.066 nan 8.250 nan 0.000 0.438 60 A N 1.844 124.705 122.820 0.068 0.000 1.917 60 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 60 A C 2.158 179.792 177.584 0.083 0.000 1.182 60 A CA 1.890 54.039 52.037 0.187 0.000 0.633 60 A CB -0.663 18.418 19.000 0.134 0.000 0.819 60 A HN 0.436 nan 8.150 nan 0.000 0.448 61 R N 0.289 120.757 120.500 -0.054 0.000 2.081 61 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 61 R C 2.462 178.534 176.300 -0.381 0.000 1.131 61 R CA 2.074 58.029 56.100 -0.241 0.000 0.960 61 R CB -0.377 29.735 30.300 -0.314 0.000 0.856 61 R HN 0.666 nan 8.270 nan 0.000 0.436 62 S N -0.191 115.296 115.700 -0.355 0.000 2.383 62 S HA -0.179 4.290 4.470 -0.000 0.000 0.229 62 S C 1.858 176.197 174.600 -0.433 0.000 1.030 62 S CA 1.310 59.245 58.200 -0.442 0.000 1.002 62 S CB -0.730 62.169 63.200 -0.501 0.000 0.829 62 S HN 0.427 nan 8.310 nan 0.000 0.467 63 F N 1.226 121.070 119.950 -0.178 0.000 2.216 63 F HA 0.170 4.697 4.527 -0.000 0.000 0.300 63 F C 2.061 177.818 175.800 -0.073 0.000 1.085 63 F CA 0.911 58.841 58.000 -0.116 0.000 1.326 63 F CB -0.122 38.845 39.000 -0.054 0.000 1.027 63 F HN 0.191 nan 8.300 nan 0.000 0.497 64 L N -1.268 119.993 121.223 0.062 0.000 2.638 64 L HA 0.103 4.443 4.340 -0.000 0.000 0.232 64 L C 0.773 177.751 176.870 0.180 0.000 1.099 64 L CA 0.117 55.031 54.840 0.123 0.000 0.883 64 L CB 0.025 42.018 42.059 -0.110 0.000 1.136 64 L HN -0.093 nan 8.230 nan 0.000 0.492 65 E N 1.268 121.339 120.200 -0.214 0.000 1.972 65 E HA 0.097 4.447 4.350 -0.000 0.000 0.292 65 E C -0.646 175.864 176.600 -0.150 0.000 1.193 65 E CA -0.428 55.803 56.400 -0.281 0.000 1.228 65 E CB -0.061 29.229 29.700 -0.684 0.000 1.167 65 E HN 0.057 nan 8.360 nan 0.000 0.479 66 F N 1.433 121.406 119.950 0.039 0.000 2.429 66 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 66 F C 0.814 176.653 175.800 0.065 0.000 1.109 66 F CA 0.022 58.053 58.000 0.052 0.000 1.232 66 F CB 1.274 40.323 39.000 0.082 0.000 1.157 66 F HN 0.288 nan 8.300 nan 0.000 0.564 67 A N 2.404 125.340 122.820 0.192 0.000 2.588 67 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 67 A C -1.215 176.451 177.584 0.136 0.000 1.136 67 A CA -0.934 51.188 52.037 0.142 0.000 0.681 67 A CB 1.258 20.302 19.000 0.075 0.000 1.282 67 A HN 0.642 nan 8.150 nan 0.000 0.421 68 E N 0.035 120.302 120.200 0.111 0.000 2.214 68 E HA 0.521 4.870 4.350 -0.000 0.000 0.274 68 E C -1.707 174.953 176.600 0.099 0.000 0.977 68 E CA -0.492 55.972 56.400 0.107 0.000 0.827 68 E CB 1.922 31.673 29.700 0.084 0.000 1.130 68 E HN 0.488 nan 8.360 nan 0.000 0.394 69 D N 1.279 121.758 120.400 0.131 0.000 2.890 69 D HA 0.195 4.835 4.640 -0.000 0.000 0.233 69 D C -1.459 174.945 176.300 0.172 0.000 1.306 69 D CA -0.474 53.600 54.000 0.124 0.000 0.929 69 D CB 1.571 42.431 40.800 0.100 0.000 1.512 69 D HN 0.062 nan 8.370 nan 0.000 0.568 70 V N 3.850 123.837 119.914 0.122 0.000 2.546 70 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 70 V C 0.211 176.388 176.094 0.139 0.000 1.050 70 V CA -0.361 62.014 62.300 0.125 0.000 0.981 70 V CB 1.094 32.964 31.823 0.078 0.000 0.990 70 V HN 0.456 nan 8.190 nan 0.000 0.474 71 I N 3.952 124.630 120.570 0.180 0.000 2.466 71 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 71 I C -0.118 176.039 176.117 0.067 0.000 1.026 71 I CA -0.344 61.030 61.300 0.125 0.000 1.078 71 I CB 2.031 40.141 38.000 0.183 0.000 1.249 71 I HN 0.493 nan 8.210 nan 0.000 0.429 72 Q N 5.111 124.920 119.800 0.014 0.000 2.294 72 Q HA 0.466 4.806 4.340 -0.000 0.000 0.257 72 Q C -0.853 175.097 176.000 -0.083 0.000 0.955 72 Q CA -0.367 55.434 55.803 -0.004 0.000 0.936 72 Q CB 1.989 30.729 28.738 0.003 0.000 1.188 72 Q HN 0.368 nan 8.270 nan 0.000 0.420 73 V N 5.539 125.384 119.914 -0.115 0.000 2.409 73 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 73 V C -2.206 173.841 176.094 -0.079 0.000 1.020 73 V CA -2.141 60.030 62.300 -0.215 0.000 0.848 73 V CB 1.720 33.185 31.823 -0.597 0.000 0.990 73 V HN 0.580 nan 8.190 nan 0.000 0.430 74 P HA 0.067 nan 4.420 nan 0.000 0.258 74 P C 0.862 178.157 177.300 -0.009 0.000 1.187 74 P CA 0.202 63.284 63.100 -0.030 0.000 0.767 74 P CB 0.377 32.056 31.700 -0.037 0.000 0.770 75 R N 5.365 125.874 120.500 0.014 0.000 2.153 75 R HA -0.299 4.041 4.340 -0.000 0.000 0.252 75 R C 1.825 178.140 176.300 0.025 0.000 1.158 75 R CA 2.296 58.415 56.100 0.032 0.000 0.975 75 R CB -0.435 29.881 30.300 0.027 0.000 0.871 75 R HN 0.519 nan 8.270 nan 0.000 0.450 76 N N 0.721 119.427 118.700 0.010 0.000 2.132 76 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 76 N C 1.484 176.998 175.510 0.005 0.000 1.015 76 N CA 1.808 54.862 53.050 0.006 0.000 0.864 76 N CB -0.480 38.006 38.487 -0.002 0.000 1.006 76 N HN 0.410 nan 8.380 nan 0.000 0.430 77 L N 0.130 121.352 121.223 -0.003 0.000 2.607 77 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 77 L C 1.991 178.874 176.870 0.022 0.000 1.123 77 L CA -0.217 54.615 54.840 -0.013 0.000 0.890 77 L CB 0.276 42.303 42.059 -0.053 0.000 1.103 77 L HN -0.100 nan 8.230 nan 0.000 0.468 78 V N 0.911 120.866 119.914 0.068 0.000 2.233 78 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 78 V C 2.682 178.849 176.094 0.122 0.000 1.050 78 V CA 2.366 64.767 62.300 0.170 0.000 1.010 78 V CB -1.140 30.794 31.823 0.186 0.000 0.637 78 V HN 0.573 nan 8.190 nan 0.000 0.444 79 G N -0.007 108.832 108.800 0.065 0.000 2.469 79 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 79 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 79 G C 1.639 176.563 174.900 0.039 0.000 1.136 79 G CA 0.869 45.994 45.100 0.042 0.000 0.759 79 G HN 0.398 nan 8.290 nan 0.000 0.562 80 K N 0.080 120.499 120.400 0.032 0.000 2.025 80 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 80 K C 2.489 179.098 176.600 0.016 0.000 1.049 80 K CA 0.792 57.089 56.287 0.016 0.000 0.933 80 K CB -1.162 31.332 32.500 -0.009 0.000 0.714 80 K HN 0.250 nan 8.250 nan 0.000 0.438 81 V N 1.576 121.505 119.914 0.026 0.000 2.871 81 V HA -0.064 4.056 4.120 -0.000 0.000 0.256 81 V C 2.045 178.183 176.094 0.074 0.000 1.082 81 V CA 0.668 62.983 62.300 0.026 0.000 1.105 81 V CB -0.222 31.611 31.823 0.015 0.000 0.713 81 V HN 0.178 nan 8.190 nan 0.000 0.473 82 I N 0.647 121.277 120.570 0.100 0.000 2.286 82 I HA 0.064 4.234 4.170 -0.000 0.000 0.248 82 I C 1.414 177.547 176.117 0.027 0.000 1.115 82 I CA 1.186 62.521 61.300 0.058 0.000 1.392 82 I CB -0.721 37.299 38.000 0.032 0.000 1.065 82 I HN 0.546 nan 8.210 nan 0.000 0.418 83 G N 0.956 109.773 108.800 0.029 0.000 2.829 83 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.628 83 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.628 83 G C -0.258 174.658 174.900 0.027 0.000 1.412 83 G CA -0.368 44.750 45.100 0.030 0.000 0.864 83 G HN 0.249 nan 8.290 nan 0.000 0.544 84 K N 1.333 121.751 120.400 0.031 0.000 2.319 84 K HA 0.174 4.494 4.320 -0.000 0.000 0.277 84 K C 0.932 177.541 176.600 0.016 0.000 1.111 84 K CA 0.870 57.171 56.287 0.024 0.000 1.093 84 K CB -0.980 31.536 32.500 0.027 0.000 0.910 84 K HN 0.876 nan 8.250 nan 0.000 0.452 85 N N 3.895 122.601 118.700 0.010 0.000 2.688 85 N HA -0.210 4.530 4.740 -0.000 0.000 0.258 85 N C 0.672 176.182 175.510 -0.001 0.000 1.016 85 N CA 1.473 54.525 53.050 0.003 0.000 0.747 85 N CB -1.584 36.904 38.487 0.002 0.000 0.895 85 N HN 0.912 nan 8.380 nan 0.000 0.543 86 G N -0.701 108.097 108.800 -0.002 0.000 2.212 86 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.266 86 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.266 86 G C 0.969 175.870 174.900 0.001 0.000 0.978 86 G CA 1.298 46.393 45.100 -0.008 0.000 0.632 86 G HN 0.708 nan 8.290 nan 0.000 0.537 87 K N -0.153 120.252 120.400 0.009 0.000 2.034 87 K HA -0.136 4.184 4.320 -0.000 0.000 0.214 87 K C 2.441 179.048 176.600 0.012 0.000 1.051 87 K CA 2.112 58.408 56.287 0.015 0.000 0.931 87 K CB -0.244 32.271 32.500 0.024 0.000 0.715 87 K HN 0.497 nan 8.250 nan 0.000 0.446 88 L N 0.941 122.166 121.223 0.003 0.000 2.027 88 L HA -0.078 4.261 4.340 -0.000 0.000 0.206 88 L C 2.239 179.075 176.870 -0.057 0.000 1.074 88 L CA 1.335 56.151 54.840 -0.039 0.000 0.745 88 L CB -0.595 41.429 42.059 -0.058 0.000 0.898 88 L HN 0.338 nan 8.230 nan 0.000 0.433 89 I N -0.662 119.903 120.570 -0.009 0.000 2.315 89 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 89 I C 2.438 178.581 176.117 0.043 0.000 1.117 89 I CA 1.307 62.632 61.300 0.042 0.000 1.404 89 I CB -0.382 37.658 38.000 0.067 0.000 1.071 89 I HN 0.460 nan 8.210 nan 0.000 0.419 90 Q N 0.953 120.765 119.800 0.020 0.000 2.096 90 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 90 Q C 2.055 178.077 176.000 0.037 0.000 0.982 90 Q CA 2.159 57.977 55.803 0.025 0.000 0.850 90 Q CB -0.276 28.471 28.738 0.014 0.000 0.901 90 Q HN 0.622 nan 8.270 nan 0.000 0.422 91 E N -0.323 119.896 120.200 0.031 0.000 2.077 91 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 91 E C 2.053 178.686 176.600 0.055 0.000 0.989 91 E CA 1.282 57.708 56.400 0.042 0.000 0.800 91 E CB -0.201 29.526 29.700 0.045 0.000 0.746 91 E HN 0.421 nan 8.360 nan 0.000 0.452 92 I N 0.878 121.476 120.570 0.047 0.000 2.163 92 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 92 I C 2.692 178.871 176.117 0.104 0.000 1.085 92 I CA 1.109 62.455 61.300 0.077 0.000 1.347 92 I CB -0.365 37.688 38.000 0.089 0.000 1.044 92 I HN 0.122 nan 8.210 nan 0.000 0.408 93 V N -0.765 119.227 119.914 0.130 0.000 2.427 93 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 93 V C 1.906 178.052 176.094 0.086 0.000 1.051 93 V CA 2.056 64.440 62.300 0.141 0.000 1.048 93 V CB -0.540 31.370 31.823 0.146 0.000 0.666 93 V HN 0.295 nan 8.190 nan 0.000 0.456 94 D N 0.415 120.855 120.400 0.067 0.000 2.123 94 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 94 D C 2.102 178.429 176.300 0.045 0.000 0.976 94 D CA 1.922 55.953 54.000 0.052 0.000 0.831 94 D CB -0.089 40.737 40.800 0.044 0.000 0.974 94 D HN 0.599 nan 8.370 nan 0.000 0.469 95 K N 0.707 121.137 120.400 0.050 0.000 2.062 95 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 95 K C 2.114 178.729 176.600 0.024 0.000 1.051 95 K CA 1.389 57.702 56.287 0.043 0.000 0.941 95 K CB 0.050 32.586 32.500 0.061 0.000 0.719 95 K HN 0.065 nan 8.250 nan 0.000 0.440 96 S N -0.852 114.859 115.700 0.018 0.000 2.399 96 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 96 S C 1.584 176.171 174.600 -0.023 0.000 1.022 96 S CA 0.965 59.152 58.200 -0.022 0.000 0.983 96 S CB -0.480 62.688 63.200 -0.053 0.000 0.803 96 S HN 0.580 nan 8.310 nan 0.000 0.480 97 G N 0.707 109.512 108.800 0.009 0.000 2.141 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 97 G C 0.225 175.141 174.900 0.025 0.000 0.984 97 G CA 0.180 45.288 45.100 0.013 0.000 0.660 97 G HN 1.569 nan 8.290 nan 0.000 0.525 98 V N -1.846 118.096 119.914 0.047 0.000 3.376 98 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 98 V C 1.727 177.896 176.094 0.124 0.000 1.100 98 V CA 0.410 62.765 62.300 0.093 0.000 1.126 98 V CB 1.168 33.096 31.823 0.176 0.000 1.085 98 V HN 0.363 nan 8.190 nan 0.000 0.480 99 V N 1.827 121.837 119.914 0.160 0.000 2.446 99 V HA 0.158 4.278 4.120 -0.000 0.000 0.244 99 V C 1.094 177.250 176.094 0.104 0.000 1.039 99 V CA 1.989 64.377 62.300 0.146 0.000 1.045 99 V CB -0.818 31.114 31.823 0.182 0.000 0.681 99 V HN 1.177 nan 8.190 nan 0.000 0.459 100 R N -1.517 119.049 120.500 0.109 0.000 2.728 100 R HA 0.668 5.008 4.340 -0.000 0.000 0.274 100 R C -2.012 174.311 176.300 0.038 0.000 1.030 100 R CA -0.640 55.494 56.100 0.057 0.000 0.876 100 R CB 2.101 32.410 30.300 0.016 0.000 1.259 100 R HN -0.155 nan 8.270 nan 0.000 0.468 101 V N 1.019 120.879 119.914 -0.090 0.000 2.769 101 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 101 V C -1.156 174.763 176.094 -0.292 0.000 1.061 101 V CA -0.917 61.181 62.300 -0.336 0.000 0.931 101 V CB 2.058 33.482 31.823 -0.665 0.000 1.010 101 V HN 0.814 nan 8.190 nan 0.000 0.433 102 R N 6.269 126.582 120.500 -0.311 0.000 2.437 102 R HA 0.641 4.981 4.340 -0.000 0.000 0.310 102 R C -1.213 174.868 176.300 -0.365 0.000 0.955 102 R CA -0.671 55.267 56.100 -0.270 0.000 0.851 102 R CB 1.903 32.106 30.300 -0.162 0.000 1.161 102 R HN 0.610 nan 8.270 nan 0.000 0.446 103 I N 2.624 122.931 120.570 -0.439 0.000 2.304 103 I HA 0.165 4.334 4.170 -0.000 0.000 0.291 103 I C 0.016 175.968 176.117 -0.276 0.000 1.018 103 I CA -0.187 60.779 61.300 -0.556 0.000 1.260 103 I CB 1.105 38.654 38.000 -0.753 0.000 1.390 103 I HN 0.467 nan 8.210 nan 0.000 0.475 104 E N 5.990 126.086 120.200 -0.172 0.000 2.145 104 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 104 E C -0.769 175.801 176.600 -0.051 0.000 0.906 104 E CA -0.773 55.571 56.400 -0.093 0.000 0.761 104 E CB 2.137 31.799 29.700 -0.063 0.000 1.116 104 E HN 0.660 nan 8.360 nan 0.000 0.408 105 A N 4.042 126.834 122.820 -0.047 0.000 2.258 105 A HA 0.343 4.662 4.320 -0.000 0.000 0.316 105 A C -0.340 177.233 177.584 -0.019 0.000 1.279 105 A CA -0.668 51.354 52.037 -0.025 0.000 0.876 105 A CB 0.453 19.436 19.000 -0.027 0.000 1.170 105 A HN 0.604 nan 8.150 nan 0.000 0.520 106 E N 2.170 122.365 120.200 -0.009 0.000 2.214 106 E HA 0.193 4.543 4.350 -0.000 0.000 0.274 106 E C -0.202 176.395 176.600 -0.005 0.000 0.977 106 E CA -0.991 55.405 56.400 -0.007 0.000 0.827 106 E CB 1.299 30.998 29.700 -0.001 0.000 1.130 106 E HN 0.712 nan 8.360 nan 0.000 0.394 107 N N 1.736 120.432 118.700 -0.005 0.000 2.381 107 N HA -0.110 4.630 4.740 -0.000 0.000 0.241 107 N C 0.713 176.222 175.510 -0.001 0.000 1.279 107 N CA 0.362 53.410 53.050 -0.004 0.000 0.896 107 N CB 0.960 39.445 38.487 -0.004 0.000 1.118 107 N HN 0.663 nan 8.380 nan 0.000 0.438 108 E N 1.476 121.676 120.200 -0.001 0.000 2.160 108 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 108 E C 0.900 177.500 176.600 0.001 0.000 0.991 108 E CA 1.385 57.786 56.400 0.001 0.000 0.810 108 E CB 0.205 29.905 29.700 0.000 0.000 0.742 108 E HN 0.531 nan 8.360 nan 0.000 0.466 109 K N 0.337 120.737 120.400 0.000 0.000 2.432 109 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 109 K C 0.007 176.607 176.600 0.001 0.000 1.038 109 K CA -0.053 56.235 56.287 0.000 0.000 0.986 109 K CB 0.013 32.513 32.500 -0.000 0.000 0.782 109 K HN 0.072 nan 8.250 nan 0.000 0.485 110 N N 1.199 119.900 118.700 0.001 0.000 2.497 110 N HA -0.037 4.703 4.740 -0.000 0.000 0.268 110 N C 1.141 176.653 175.510 0.003 0.000 1.171 110 N CA -0.014 53.037 53.050 0.002 0.000 0.948 110 N CB 1.301 39.789 38.487 0.001 0.000 1.069 110 N HN -0.250 nan 8.380 nan 0.000 0.460 111 V N 2.964 122.880 119.914 0.003 0.000 2.223 111 V HA -0.077 4.043 4.120 -0.000 0.000 0.244 111 V C -1.332 174.765 176.094 0.005 0.000 1.045 111 V CA 1.459 63.761 62.300 0.004 0.000 1.000 111 V CB -1.121 30.705 31.823 0.004 0.000 0.635 111 V HN 0.757 nan 8.190 nan 0.000 0.445 112 P HA 0.357 nan 4.420 nan 0.000 0.293 112 P C -1.201 176.104 177.300 0.009 0.000 1.313 112 P CA 0.076 63.181 63.100 0.008 0.000 0.787 112 P CB 0.881 32.586 31.700 0.009 0.000 0.910 113 Q N 0.929 120.735 119.800 0.009 0.000 2.617 113 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 113 Q C -1.519 174.488 176.000 0.011 0.000 0.967 113 Q CA -0.881 54.928 55.803 0.011 0.000 0.887 113 Q CB 1.312 30.055 28.738 0.010 0.000 1.516 113 Q HN 0.332 nan 8.270 nan 0.000 0.395 114 E N 1.571 121.779 120.200 0.013 0.000 2.146 114 E HA 0.181 4.531 4.350 -0.000 0.000 0.282 114 E C -0.897 175.709 176.600 0.010 0.000 0.989 114 E CA -0.564 55.843 56.400 0.011 0.000 0.799 114 E CB 1.489 31.196 29.700 0.011 0.000 1.088 114 E HN 0.394 nan 8.360 nan 0.000 0.397 115 E N 1.781 121.985 120.200 0.007 0.000 2.558 115 E HA 0.101 4.451 4.350 -0.000 0.000 0.255 115 E C 0.540 177.144 176.600 0.006 0.000 0.968 115 E CA 0.741 57.144 56.400 0.006 0.000 0.939 115 E CB 0.382 30.084 29.700 0.004 0.000 0.921 115 E HN 0.779 nan 8.360 nan 0.000 0.477 119 P HA 0.346 nan 4.420 nan 0.000 0.271 119 P C -1.027 176.433 177.300 0.266 0.000 1.220 119 P CA 0.064 63.266 63.100 0.169 0.000 0.768 119 P CB 0.266 32.010 31.700 0.073 0.000 0.848 120 F N 2.442 122.345 119.950 -0.079 0.000 2.332 120 F HA 0.189 4.716 4.527 -0.000 0.000 0.368 120 F C 0.244 175.897 175.800 -0.244 0.000 1.110 120 F CA -1.068 56.807 58.000 -0.207 0.000 1.087 120 F CB 1.045 39.913 39.000 -0.221 0.000 1.235 120 F HN -0.022 nan 8.300 nan 0.000 0.470 121 V N 5.526 125.347 119.914 -0.156 0.000 2.320 121 V HA 0.223 4.343 4.120 -0.000 0.000 0.265 121 V C -0.075 175.918 176.094 -0.168 0.000 1.048 121 V CA -0.716 61.533 62.300 -0.085 0.000 0.865 121 V CB -0.335 31.462 31.823 -0.044 0.000 1.043 121 V HN 0.386 nan 8.190 nan 0.000 0.474 122 F N 3.499 123.486 119.950 0.062 0.000 2.396 122 F HA 0.532 5.059 4.527 -0.000 0.000 0.343 122 F C 0.314 176.141 175.800 0.046 0.000 1.104 122 F CA -0.325 57.705 58.000 0.050 0.000 1.161 122 F CB 1.538 40.565 39.000 0.045 0.000 1.146 122 F HN 0.182 nan 8.300 nan 0.000 0.522 123 V N 2.759 122.813 119.914 0.234 0.000 2.482 123 V HA 0.897 5.017 4.120 -0.000 0.000 0.295 123 V C 0.021 176.243 176.094 0.214 0.000 1.026 123 V CA -0.412 61.999 62.300 0.186 0.000 0.856 123 V CB 1.002 32.904 31.823 0.132 0.000 1.001 123 V HN 1.024 nan 8.190 nan 0.000 0.424 124 G N 2.827 111.752 108.800 0.209 0.000 2.321 124 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 124 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 124 G C -0.398 174.369 174.900 -0.223 0.000 1.287 124 G CA 0.035 45.203 45.100 0.113 0.000 0.846 124 G HN 0.811 nan 8.290 nan 0.000 0.508 125 T N -0.413 113.754 114.554 -0.645 0.000 2.900 125 T HA 0.303 4.653 4.350 -0.000 0.000 0.307 125 T C 1.286 175.781 174.700 -0.343 0.000 1.065 125 T CA 0.184 61.860 62.100 -0.707 0.000 1.105 125 T CB 1.291 69.742 68.868 -0.696 0.000 0.979 125 T HN 0.451 nan 8.240 nan 0.000 0.544 126 K N 1.323 121.551 120.400 -0.287 0.000 2.103 126 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 126 K C 1.737 178.212 176.600 -0.207 0.000 1.048 126 K CA 1.525 57.690 56.287 -0.203 0.000 0.930 126 K CB -0.525 31.856 32.500 -0.197 0.000 0.716 126 K HN 0.674 nan 8.250 nan 0.000 0.444 127 D N 0.358 120.611 120.400 -0.246 0.000 2.117 127 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 127 D C 1.988 178.171 176.300 -0.195 0.000 0.987 127 D CA 0.873 54.741 54.000 -0.220 0.000 0.829 127 D CB -0.211 40.441 40.800 -0.247 0.000 0.961 127 D HN -0.023 nan 8.370 nan 0.000 0.460 128 S N 0.075 115.654 115.700 -0.202 0.000 2.372 128 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 128 S C 2.111 176.606 174.600 -0.175 0.000 1.044 128 S CA 0.752 58.855 58.200 -0.161 0.000 1.050 128 S CB -0.217 62.898 63.200 -0.142 0.000 0.901 128 S HN 0.256 nan 8.310 nan 0.000 0.447 129 I N 0.989 121.451 120.570 -0.180 0.000 2.286 129 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 129 I C 2.609 178.572 176.117 -0.256 0.000 1.104 129 I CA 0.913 62.086 61.300 -0.213 0.000 1.397 129 I CB -0.474 37.456 38.000 -0.117 0.000 1.072 129 I HN 0.273 nan 8.210 nan 0.000 0.417 130 A N 1.274 123.975 122.820 -0.199 0.000 1.892 130 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 130 A C 2.039 179.501 177.584 -0.202 0.000 1.188 130 A CA 2.223 54.148 52.037 -0.187 0.000 0.631 130 A CB -0.772 18.134 19.000 -0.158 0.000 0.822 130 A HN 0.431 nan 8.150 nan 0.000 0.447 131 N N 0.461 119.049 118.700 -0.186 0.000 2.084 131 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 131 N C 1.890 177.281 175.510 -0.198 0.000 1.030 131 N CA 1.739 54.694 53.050 -0.159 0.000 0.849 131 N CB -0.759 37.657 38.487 -0.117 0.000 1.012 131 N HN 0.480 nan 8.380 nan 0.000 0.423 132 A N 0.312 122.959 122.820 -0.288 0.000 1.978 132 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 132 A C 2.397 179.699 177.584 -0.470 0.000 1.170 132 A CA 2.348 54.123 52.037 -0.437 0.000 0.636 132 A CB -1.042 17.453 19.000 -0.842 0.000 0.810 132 A HN 0.522 nan 8.150 nan 0.000 0.448 133 T N -3.028 111.271 114.554 -0.426 0.000 2.978 133 T HA -0.011 4.338 4.350 -0.000 0.000 0.262 133 T C 1.700 176.238 174.700 -0.271 0.000 1.063 133 T CA 1.314 63.221 62.100 -0.322 0.000 1.140 133 T CB -0.400 68.317 68.868 -0.252 0.000 0.886 133 T HN 0.034 nan 8.240 nan 0.000 0.470 134 V N 1.436 121.173 119.914 -0.295 0.000 2.295 134 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 134 V C 2.801 178.602 176.094 -0.488 0.000 1.049 134 V CA 1.741 63.785 62.300 -0.427 0.000 1.024 134 V CB -0.642 30.974 31.823 -0.345 0.000 0.648 134 V HN 0.479 nan 8.190 nan 0.000 0.447 135 L N -1.105 120.000 121.223 -0.198 0.000 2.012 135 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 135 L C 2.448 179.421 176.870 0.171 0.000 1.073 135 L CA 1.453 56.330 54.840 0.061 0.000 0.748 135 L CB -0.575 41.561 42.059 0.129 0.000 0.891 135 L HN 0.317 nan 8.230 nan 0.000 0.431 136 L N -0.146 121.096 121.223 0.032 0.000 2.042 136 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 136 L C 2.155 179.031 176.870 0.011 0.000 1.076 136 L CA 1.864 56.731 54.840 0.046 0.000 0.749 136 L CB -0.618 41.429 42.059 -0.020 0.000 0.893 136 L HN 0.236 nan 8.230 nan 0.000 0.432 137 D N -1.573 118.769 120.400 -0.095 0.000 2.092 137 D HA -0.238 4.401 4.640 -0.000 0.000 0.193 137 D C 2.149 178.457 176.300 0.012 0.000 0.994 137 D CA 1.531 55.467 54.000 -0.106 0.000 0.828 137 D CB -0.240 40.422 40.800 -0.229 0.000 0.963 137 D HN 0.312 nan 8.370 nan 0.000 0.450 138 Y N 0.723 121.022 120.300 -0.001 0.000 2.128 138 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 138 Y C 2.575 178.462 175.900 -0.021 0.000 1.154 138 Y CA 0.912 59.000 58.100 -0.019 0.000 1.149 138 Y CB -1.233 37.186 38.460 -0.069 0.000 0.976 138 Y HN 0.262 nan 8.280 nan 0.000 0.505 139 H N -1.281 117.895 119.070 0.177 0.000 2.267 139 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 139 H C 2.117 177.212 175.328 -0.388 0.000 1.080 139 H CA 1.699 57.687 56.048 -0.101 0.000 1.278 139 H CB -0.576 29.159 29.762 -0.045 0.000 1.365 139 H HN 0.069 nan 8.280 nan 0.000 0.489 140 L N 0.992 122.172 121.223 -0.071 0.000 2.089 140 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 140 L C 1.910 178.712 176.870 -0.113 0.000 1.079 140 L CA 1.565 56.333 54.840 -0.120 0.000 0.758 140 L CB -0.964 41.045 42.059 -0.084 0.000 0.891 140 L HN 0.444 nan 8.230 nan 0.000 0.433 141 N N -1.366 117.312 118.700 -0.038 0.000 2.244 141 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 141 N C 1.775 177.320 175.510 0.058 0.000 1.016 141 N CA 1.627 54.693 53.050 0.027 0.000 0.866 141 N CB 0.062 38.607 38.487 0.096 0.000 0.980 141 N HN 0.623 nan 8.380 nan 0.000 0.430 142 Y N -1.103 119.211 120.300 0.024 0.000 2.524 142 Y HA 0.330 4.880 4.550 -0.000 0.000 0.270 142 Y C 1.924 177.841 175.900 0.029 0.000 1.094 142 Y CA -0.108 58.000 58.100 0.014 0.000 1.276 142 Y CB -0.602 37.855 38.460 -0.005 0.000 1.130 142 Y HN -0.176 nan 8.280 nan 0.000 0.536 143 L N 0.726 121.629 121.223 -0.532 0.000 2.131 143 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 143 L C 1.670 178.480 176.870 -0.099 0.000 1.092 143 L CA 0.905 55.572 54.840 -0.288 0.000 0.759 143 L CB -0.481 41.380 42.059 -0.329 0.000 0.903 143 L HN 0.136 nan 8.230 nan 0.000 0.435 144 K N 0.000 120.349 120.400 -0.085 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 144 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543