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 3cf5_1_A DATA FIRST_RESID 33 DATA SEQUENCE LTEALPKTGG RNNRGRITSR FIGGGHKRLY RIIDFKRRDK SGVNAKVAAI DATA SEQUENCE EYDPNRSARI ALLHYADGEK RYILAPEGLT VGATVNAGPE AEPKLGNALP DATA SEQUENCE LRFVPVGAVV HALELVPGKG AQLARSAGTS VQVQGKESDY VIVRLPSGEL DATA SEQUENCE RRVHSECYAT IGAVGNAEHK NIVLGKAGRS RWLGRKPHQR GSAMNPVDHP DATA SEQUENCE HGGGEGRTGA GRVPVTPWGK PTKGLKTRRK RKTSDRFIVT 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.924 176.870 0.091 0.000 1.165 33 L CA 0.000 54.894 54.840 0.089 0.000 0.813 33 L CB 0.000 42.090 42.059 0.051 0.000 0.961 34 T N -0.119 114.527 114.554 0.154 0.000 3.032 34 T HA 0.550 4.900 4.350 0.000 0.000 0.312 34 T C -0.673 174.120 174.700 0.155 0.000 1.078 34 T CA 0.153 62.322 62.100 0.116 0.000 1.028 34 T CB 1.367 70.273 68.868 0.063 0.000 1.091 34 T HN 0.362 nan 8.240 nan 0.000 0.457 35 E N 1.737 121.990 120.200 0.088 0.000 2.260 35 E HA -0.067 4.283 4.350 0.000 0.000 0.204 35 E C -0.854 175.785 176.600 0.066 0.000 1.319 35 E CA 1.077 57.524 56.400 0.079 0.000 0.679 35 E CB -1.468 28.281 29.700 0.081 0.000 1.158 35 E HN 1.027 nan 8.360 nan 0.000 0.376 36 A N 1.684 124.522 122.820 0.029 0.000 2.486 36 A HA 0.882 5.202 4.320 0.000 0.000 0.289 36 A C -0.431 177.181 177.584 0.047 0.000 1.176 36 A CA -0.687 51.347 52.037 -0.006 0.000 0.757 36 A CB 1.176 20.127 19.000 -0.082 0.000 1.337 36 A HN 0.218 nan 8.150 nan 0.000 0.423 37 L N 0.925 122.211 121.223 0.104 0.000 2.365 37 L HA 0.534 4.874 4.340 0.000 0.000 0.267 37 L C -2.084 174.857 176.870 0.119 0.000 1.033 37 L CA -2.101 52.814 54.840 0.124 0.000 0.802 37 L CB 2.088 44.252 42.059 0.176 0.000 1.267 37 L HN 0.502 nan 8.230 nan 0.000 0.457 38 P HA 0.236 nan 4.420 nan 0.000 0.297 38 P C -1.449 175.885 177.300 0.056 0.000 1.319 38 P CA -0.639 62.498 63.100 0.062 0.000 0.810 38 P CB 1.916 33.639 31.700 0.037 0.000 0.947 39 K N 2.153 122.596 120.400 0.072 0.000 2.138 39 K HA 0.562 4.882 4.320 0.000 0.000 0.263 39 K C -0.664 175.957 176.600 0.036 0.000 0.965 39 K CA -0.484 55.834 56.287 0.051 0.000 0.868 39 K CB 0.968 33.530 32.500 0.104 0.000 1.083 39 K HN 0.446 nan 8.250 nan 0.000 0.443 40 T N 1.330 115.893 114.554 0.016 0.000 2.824 40 T HA 0.654 5.004 4.350 0.000 0.000 0.282 40 T C 0.265 174.977 174.700 0.019 0.000 0.993 40 T CA -0.512 61.599 62.100 0.017 0.000 0.967 40 T CB 0.938 69.810 68.868 0.006 0.000 0.960 40 T HN 0.607 nan 8.240 nan 0.000 0.441 41 G N 1.180 109.997 108.800 0.028 0.000 2.712 41 G HA2 0.525 4.485 3.960 0.000 0.000 0.258 41 G HA3 0.525 4.485 3.960 0.000 0.000 0.258 41 G C 0.425 175.336 174.900 0.019 0.000 1.241 41 G CA -0.147 44.971 45.100 0.032 0.000 0.923 41 G HN 1.630 nan 8.290 nan 0.000 0.548 42 G N -0.557 108.255 108.800 0.020 0.000 2.088 42 G HA2 0.430 4.390 3.960 0.000 0.000 0.222 42 G HA3 0.430 4.390 3.960 0.000 0.000 0.222 42 G C -0.314 174.593 174.900 0.011 0.000 1.690 42 G CA -0.509 44.598 45.100 0.011 0.000 0.923 42 G HN 1.000 nan 8.290 nan 0.000 0.730 43 R N 1.172 121.677 120.500 0.008 0.000 2.816 43 R HA 0.280 4.620 4.340 0.000 0.000 0.382 43 R C -0.179 176.116 176.300 -0.010 0.000 1.140 43 R CA -0.693 55.409 56.100 0.005 0.000 1.050 43 R CB -0.901 29.406 30.300 0.011 0.000 1.396 43 R HN 0.891 nan 8.270 nan 0.000 0.583 44 N N 0.152 118.846 118.700 -0.010 0.000 2.846 44 N HA 0.032 4.772 4.740 0.000 0.000 0.248 44 N C -1.083 174.419 175.510 -0.013 0.000 1.097 44 N CA -0.859 52.182 53.050 -0.016 0.000 1.013 44 N CB 0.797 39.272 38.487 -0.020 0.000 1.686 44 N HN 0.082 nan 8.380 nan 0.000 0.520 45 N N 1.362 120.053 118.700 -0.014 0.000 2.250 45 N HA -0.082 4.658 4.740 0.000 0.000 0.256 45 N C 1.005 176.508 175.510 -0.011 0.000 1.302 45 N CA -0.260 52.782 53.050 -0.012 0.000 0.894 45 N CB 0.575 39.054 38.487 -0.012 0.000 1.067 45 N HN 0.630 nan 8.380 nan 0.000 0.487 46 R N 0.105 120.599 120.500 -0.010 0.000 2.132 46 R HA -0.124 4.216 4.340 0.000 0.000 0.233 46 R C 1.619 177.913 176.300 -0.009 0.000 1.125 46 R CA 2.131 58.226 56.100 -0.009 0.000 0.914 46 R CB -1.556 28.740 30.300 -0.008 0.000 0.845 46 R HN 0.734 nan 8.270 nan 0.000 0.431 47 G N 1.901 110.695 108.800 -0.009 0.000 2.393 47 G HA2 -0.150 3.810 3.960 0.000 0.000 0.151 47 G HA3 -0.150 3.810 3.960 0.000 0.000 0.151 47 G C 0.493 175.386 174.900 -0.012 0.000 1.696 47 G CA 0.715 45.809 45.100 -0.009 0.000 1.004 47 G HN 0.572 nan 8.290 nan 0.000 0.430 48 R N -0.296 120.196 120.500 -0.014 0.000 2.527 48 R HA 0.387 4.727 4.340 0.000 0.000 0.236 48 R C 0.534 176.819 176.300 -0.024 0.000 1.257 48 R CA -0.798 55.291 56.100 -0.018 0.000 1.088 48 R CB -0.260 30.029 30.300 -0.019 0.000 1.396 48 R HN 0.455 nan 8.270 nan 0.000 0.571 49 I N 0.731 121.281 120.570 -0.033 0.000 2.588 49 I HA -0.024 4.146 4.170 0.000 0.000 0.283 49 I C -0.114 175.973 176.117 -0.050 0.000 1.119 49 I CA 0.305 61.578 61.300 -0.047 0.000 1.419 49 I CB 1.151 39.109 38.000 -0.069 0.000 1.394 49 I HN 0.714 nan 8.210 nan 0.000 0.562 50 T N 4.486 119.011 114.554 -0.048 0.000 3.348 50 T HA 0.013 4.363 4.350 0.000 0.000 0.233 50 T C 0.566 175.233 174.700 -0.055 0.000 0.960 50 T CA 0.329 62.404 62.100 -0.043 0.000 1.343 50 T CB 0.051 68.903 68.868 -0.028 0.000 1.068 50 T HN 0.646 nan 8.240 nan 0.000 0.410 51 S N 2.896 118.569 115.700 -0.045 0.000 2.485 51 S HA 0.299 4.769 4.470 0.000 0.000 0.312 51 S C 0.092 174.643 174.600 -0.082 0.000 1.102 51 S CA -0.754 57.423 58.200 -0.038 0.000 1.066 51 S CB -0.324 62.876 63.200 -0.000 0.000 1.102 51 S HN 0.235 nan 8.310 nan 0.000 0.519 52 R N 2.757 123.140 120.500 -0.195 0.000 2.715 52 R HA 0.081 4.421 4.340 0.000 0.000 0.266 52 R C 0.376 176.420 176.300 -0.427 0.000 0.981 52 R CA 0.776 56.546 56.100 -0.549 0.000 1.105 52 R CB -0.202 29.501 30.300 -0.994 0.000 0.953 52 R HN 0.674 nan 8.270 nan 0.000 0.432 53 F N -1.098 118.866 119.950 0.023 0.000 2.183 53 F HA -0.348 4.179 4.527 -0.000 0.000 0.318 53 F C 0.797 176.614 175.800 0.029 0.000 0.140 53 F CA 0.407 58.423 58.000 0.026 0.000 0.912 53 F CB -1.439 37.581 39.000 0.034 0.000 4.135 53 F HN 0.628 nan 8.300 nan 0.000 0.137 54 I N 1.136 121.862 120.570 0.260 0.000 7.519 54 I HA 0.071 4.241 4.170 0.000 0.000 0.126 54 I C 0.590 176.769 176.117 0.103 0.000 1.690 54 I CA 1.473 62.861 61.300 0.147 0.000 2.282 54 I CB -0.788 37.281 38.000 0.114 0.000 3.386 54 I HN 1.224 nan 8.210 nan 0.000 0.238 55 G N 3.606 112.468 108.800 0.104 0.000 2.371 55 G HA2 0.427 4.387 3.960 0.000 0.000 0.205 55 G HA3 0.427 4.387 3.960 0.000 0.000 0.205 55 G C 0.823 175.771 174.900 0.080 0.000 1.486 55 G CA 0.345 45.493 45.100 0.080 0.000 0.553 55 G HN 1.015 nan 8.290 nan 0.000 1.124 56 G N 0.033 108.890 108.800 0.095 0.000 2.332 56 G HA2 0.494 4.454 3.960 0.000 0.000 0.311 56 G HA3 0.494 4.454 3.960 0.000 0.000 0.311 56 G C 0.630 175.593 174.900 0.105 0.000 1.392 56 G CA 0.906 46.068 45.100 0.103 0.000 1.110 56 G HN 1.506 nan 8.290 nan 0.000 0.594 57 G N -3.926 104.951 108.800 0.127 0.000 2.360 57 G HA2 0.413 4.373 3.960 0.000 0.000 0.276 57 G HA3 0.413 4.373 3.960 0.000 0.000 0.276 57 G C -0.185 174.814 174.900 0.165 0.000 1.256 57 G CA 0.849 46.027 45.100 0.130 0.000 0.890 57 G HN 1.155 nan 8.290 nan 0.000 0.486 58 H N -0.646 118.441 119.070 0.029 0.000 2.404 58 H HA 0.122 4.678 4.556 0.000 0.000 0.162 58 H C 0.260 175.579 175.328 -0.015 0.000 0.897 58 H CA 1.395 57.436 56.048 -0.012 0.000 0.739 58 H CB 0.614 30.357 29.762 -0.032 0.000 0.777 58 H HN 0.800 nan 8.280 nan 0.000 0.452 59 K N 1.619 122.117 120.400 0.163 0.000 2.291 59 K HA -0.053 4.267 4.320 0.000 0.000 0.613 59 K C -1.191 175.505 176.600 0.159 0.000 1.055 59 K CA 0.483 56.837 56.287 0.113 0.000 0.718 59 K CB -1.019 31.500 32.500 0.033 0.000 2.366 59 K HN 0.511 nan 8.250 nan 0.000 0.417 60 R N 2.061 122.636 120.500 0.125 0.000 2.596 60 R HA 0.751 5.091 4.340 0.000 0.000 0.267 60 R C -0.244 176.104 176.300 0.079 0.000 1.026 60 R CA -1.024 55.133 56.100 0.095 0.000 1.087 60 R CB 1.093 31.445 30.300 0.085 0.000 1.132 60 R HN 0.148 nan 8.270 nan 0.000 0.531 61 L N 1.325 122.584 121.223 0.060 0.000 2.362 61 L HA 0.388 4.728 4.340 0.000 0.000 0.271 61 L C -0.806 176.103 176.870 0.066 0.000 1.002 61 L CA -1.381 53.498 54.840 0.064 0.000 0.818 61 L CB 1.537 43.617 42.059 0.035 0.000 1.298 61 L HN 0.533 nan 8.230 nan 0.000 0.420 62 Y N 2.642 122.923 120.300 -0.031 0.000 2.359 62 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 62 Y C -0.180 175.663 175.900 -0.095 0.000 1.143 62 Y CA -0.250 57.821 58.100 -0.048 0.000 1.318 62 Y CB 0.569 39.013 38.460 -0.026 0.000 1.234 62 Y HN 0.410 nan 8.280 nan 0.000 0.522 63 R N 7.305 127.320 120.500 -0.809 0.000 2.358 63 R HA 0.372 4.712 4.340 0.000 0.000 0.309 63 R C -0.930 174.836 176.300 -0.890 0.000 1.026 63 R CA -0.633 55.033 56.100 -0.723 0.000 0.909 63 R CB 0.824 30.668 30.300 -0.760 0.000 1.153 63 R HN 0.709 nan 8.270 nan 0.000 0.515 64 I N 4.963 125.192 120.570 -0.568 0.000 2.845 64 I HA -0.117 4.053 4.170 0.000 0.000 0.290 64 I C 0.191 176.128 176.117 -0.299 0.000 1.202 64 I CA 1.018 62.139 61.300 -0.299 0.000 1.406 64 I CB 0.030 38.023 38.000 -0.013 0.000 1.383 64 I HN 0.463 nan 8.210 nan 0.000 0.549 65 I N 6.080 126.431 120.570 -0.365 0.000 2.382 65 I HA 0.159 4.329 4.170 0.000 0.000 0.286 65 I C 0.228 175.915 176.117 -0.715 0.000 1.002 65 I CA -0.754 60.228 61.300 -0.530 0.000 1.135 65 I CB 1.337 38.914 38.000 -0.705 0.000 1.288 65 I HN 0.465 nan 8.210 nan 0.000 0.448 66 D N 5.457 125.602 120.400 -0.425 0.000 2.531 66 D HA -0.018 4.622 4.640 0.000 0.000 0.239 66 D C 0.054 176.122 176.300 -0.386 0.000 1.144 66 D CA 1.190 55.033 54.000 -0.262 0.000 0.869 66 D CB 0.575 41.318 40.800 -0.094 0.000 1.160 66 D HN 0.427 nan 8.370 nan 0.000 0.484 67 F N 2.058 122.031 119.950 0.038 0.000 2.729 67 F HA 0.010 4.537 4.527 0.000 0.000 0.304 67 F C 2.257 178.072 175.800 0.025 0.000 1.008 67 F CA -0.567 57.447 58.000 0.024 0.000 1.188 67 F CB 0.247 39.258 39.000 0.019 0.000 0.980 67 F HN 0.279 nan 8.300 nan 0.000 0.627 68 K N 1.182 121.704 120.400 0.203 0.000 2.007 68 K HA -0.078 4.242 4.320 0.000 0.000 0.206 68 K C 0.688 177.371 176.600 0.138 0.000 1.047 68 K CA 0.992 57.350 56.287 0.120 0.000 0.937 68 K CB -0.763 31.780 32.500 0.072 0.000 0.718 68 K HN 0.125 nan 8.250 nan 0.000 0.438 69 R N 1.183 121.760 120.500 0.129 0.000 3.267 69 R HA -0.177 4.163 4.340 0.000 0.000 0.254 69 R C 0.299 176.713 176.300 0.190 0.000 0.993 69 R CA 0.597 56.781 56.100 0.141 0.000 0.670 69 R CB -0.790 29.587 30.300 0.128 0.000 1.125 69 R HN 0.486 nan 8.270 nan 0.000 0.434 70 R N -0.663 119.928 120.500 0.152 0.000 2.350 70 R HA -0.007 4.333 4.340 0.000 0.000 0.199 70 R C 1.054 177.408 176.300 0.089 0.000 0.876 70 R CA 0.456 56.669 56.100 0.189 0.000 1.062 70 R CB 0.070 30.412 30.300 0.070 0.000 1.263 70 R HN 0.319 nan 8.270 nan 0.000 0.641 71 D N 1.082 121.515 120.400 0.056 0.000 2.407 71 D HA -0.123 4.517 4.640 0.000 0.000 0.234 71 D C 0.612 176.919 176.300 0.012 0.000 1.029 71 D CA 0.791 54.812 54.000 0.034 0.000 0.937 71 D CB 0.152 40.976 40.800 0.040 0.000 0.882 71 D HN 0.002 nan 8.370 nan 0.000 0.531 72 K N 0.041 120.429 120.400 -0.020 0.000 2.562 72 K HA 0.086 4.406 4.320 0.000 0.000 0.201 72 K C 0.041 176.501 176.600 -0.233 0.000 1.131 72 K CA -0.173 56.022 56.287 -0.154 0.000 1.059 72 K CB 0.837 33.206 32.500 -0.219 0.000 0.913 72 K HN 0.196 nan 8.250 nan 0.000 0.563 73 S N 0.045 115.682 115.700 -0.106 0.000 2.533 73 S HA 0.400 4.870 4.470 0.000 0.000 0.282 73 S C 1.146 175.671 174.600 -0.126 0.000 1.304 73 S CA 0.703 58.833 58.200 -0.116 0.000 1.063 73 S CB 0.879 64.072 63.200 -0.012 0.000 0.881 73 S HN 0.504 nan 8.310 nan 0.000 0.493 74 G N 1.227 109.935 108.800 -0.154 0.000 2.144 74 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 74 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 74 G C -0.169 174.645 174.900 -0.144 0.000 0.988 74 G CA -0.139 44.890 45.100 -0.119 0.000 0.659 74 G HN 1.194 nan 8.290 nan 0.000 0.522 75 V N 1.330 121.105 119.914 -0.232 0.000 2.540 75 V HA 0.536 4.656 4.120 0.000 0.000 0.302 75 V C 0.006 175.933 176.094 -0.278 0.000 1.035 75 V CA -1.353 60.793 62.300 -0.257 0.000 0.873 75 V CB 1.779 33.385 31.823 -0.362 0.000 0.992 75 V HN 0.287 nan 8.190 nan 0.000 0.428 76 N N 2.158 120.767 118.700 -0.151 0.000 2.463 76 N HA 0.825 5.565 4.740 0.000 0.000 0.270 76 N C -0.261 175.240 175.510 -0.016 0.000 1.205 76 N CA -0.059 52.941 53.050 -0.084 0.000 0.974 76 N CB 1.978 40.441 38.487 -0.040 0.000 1.197 76 N HN 0.935 nan 8.380 nan 0.000 0.504 77 A N 0.361 123.215 122.820 0.057 0.000 2.612 77 A HA 0.526 4.846 4.320 0.000 0.000 0.293 77 A C -1.255 176.374 177.584 0.075 0.000 1.075 77 A CA -0.756 51.358 52.037 0.129 0.000 0.680 77 A CB 1.442 20.680 19.000 0.396 0.000 1.279 77 A HN 0.521 nan 8.150 nan 0.000 0.411 78 K N 0.649 121.086 120.400 0.062 0.000 2.221 78 K HA 0.515 4.835 4.320 0.000 0.000 0.258 78 K C -0.870 175.742 176.600 0.019 0.000 0.944 78 K CA -0.828 55.485 56.287 0.044 0.000 0.823 78 K CB 2.369 34.901 32.500 0.054 0.000 1.113 78 K HN 0.342 nan 8.250 nan 0.000 0.431 79 V N 3.768 123.688 119.914 0.009 0.000 2.304 79 V HA -0.076 4.044 4.120 0.000 0.000 0.239 79 V C 1.449 177.532 176.094 -0.018 0.000 1.201 79 V CA 0.535 62.829 62.300 -0.009 0.000 1.254 79 V CB -0.603 31.222 31.823 0.003 0.000 1.335 79 V HN 0.986 nan 8.190 nan 0.000 0.491 80 A N 3.744 126.543 122.820 -0.036 0.000 1.986 80 A HA 0.270 4.590 4.320 0.000 0.000 0.220 80 A C 1.182 178.740 177.584 -0.044 0.000 1.171 80 A CA 1.697 53.707 52.037 -0.044 0.000 0.640 80 A CB -0.049 18.906 19.000 -0.075 0.000 0.811 80 A HN 1.561 nan 8.150 nan 0.000 0.451 81 A N -2.622 120.170 122.820 -0.048 0.000 2.485 81 A HA 0.500 4.820 4.320 0.000 0.000 0.299 81 A C -1.297 176.276 177.584 -0.017 0.000 0.947 81 A CA -0.454 51.569 52.037 -0.024 0.000 0.595 81 A CB -0.236 18.751 19.000 -0.022 0.000 1.397 81 A HN 0.460 nan 8.150 nan 0.000 0.462 82 I N 1.209 121.789 120.570 0.017 0.000 2.410 82 I HA 0.391 4.561 4.170 0.000 0.000 0.286 82 I C -0.234 175.925 176.117 0.071 0.000 1.009 82 I CA -0.273 61.051 61.300 0.040 0.000 1.111 82 I CB 1.821 39.846 38.000 0.042 0.000 1.262 82 I HN 0.674 nan 8.210 nan 0.000 0.443 83 E N 4.752 125.012 120.200 0.100 0.000 2.204 83 E HA 0.239 4.589 4.350 0.000 0.000 0.276 83 E C -1.327 175.334 176.600 0.101 0.000 0.974 83 E CA -0.830 55.645 56.400 0.124 0.000 0.815 83 E CB 2.134 31.937 29.700 0.171 0.000 1.119 83 E HN 0.421 nan 8.360 nan 0.000 0.393 84 Y N 3.499 123.821 120.300 0.036 0.000 2.650 84 Y HA 0.083 4.633 4.550 -0.000 0.000 0.343 84 Y C -0.687 175.217 175.900 0.006 0.000 1.078 84 Y CA -0.477 57.638 58.100 0.024 0.000 1.356 84 Y CB -0.015 38.458 38.460 0.021 0.000 1.204 84 Y HN 0.418 nan 8.280 nan 0.000 0.508 85 D N 6.987 127.333 120.400 -0.090 0.000 2.277 85 D HA 0.283 4.923 4.640 0.000 0.000 0.250 85 D C -2.353 173.913 176.300 -0.056 0.000 1.032 85 D CA -1.300 52.671 54.000 -0.049 0.000 0.947 85 D CB 1.555 42.270 40.800 -0.141 0.000 1.159 85 D HN 0.291 nan 8.370 nan 0.000 0.460 86 P HA 0.109 nan 4.420 nan 0.000 0.293 86 P C -0.259 177.057 177.300 0.026 0.000 1.304 86 P CA -0.355 62.779 63.100 0.056 0.000 0.767 86 P CB 0.655 32.395 31.700 0.066 0.000 1.247 87 N N -1.493 117.246 118.700 0.065 0.000 2.740 87 N HA -0.213 4.527 4.740 0.000 0.000 0.248 87 N C 0.593 176.133 175.510 0.051 0.000 1.062 87 N CA 1.006 54.100 53.050 0.073 0.000 0.704 87 N CB -1.323 37.217 38.487 0.088 0.000 0.968 87 N HN 0.620 nan 8.380 nan 0.000 0.547 88 R N -1.035 119.488 120.500 0.039 0.000 3.054 88 R HA 0.036 4.376 4.340 0.000 0.000 0.112 88 R C 0.062 176.365 176.300 0.004 0.000 0.821 88 R CA 0.825 56.932 56.100 0.011 0.000 2.011 88 R CB -0.256 30.016 30.300 -0.047 0.000 1.632 88 R HN 0.118 nan 8.270 nan 0.000 0.493 89 S N -0.576 115.137 115.700 0.022 0.000 3.706 89 S HA -0.143 4.327 4.470 0.000 0.000 0.363 89 S C -0.502 174.071 174.600 -0.044 0.000 0.999 89 S CA 0.655 58.902 58.200 0.079 0.000 1.143 89 S CB -1.410 61.810 63.200 0.033 0.000 0.902 89 S HN 0.642 nan 8.310 nan 0.000 0.476 90 A N 1.047 123.772 122.820 -0.158 0.000 3.065 90 A HA 0.936 5.256 4.320 0.000 0.000 0.293 90 A C -0.295 177.115 177.584 -0.289 0.000 1.213 90 A CA -0.848 51.103 52.037 -0.144 0.000 0.667 90 A CB 1.005 19.968 19.000 -0.062 0.000 1.412 90 A HN 0.530 nan 8.150 nan 0.000 0.601 91 R N -1.211 119.194 120.500 -0.159 0.000 2.905 91 R HA 0.790 5.130 4.340 0.000 0.000 0.260 91 R C -1.631 174.629 176.300 -0.067 0.000 1.086 91 R CA -0.696 55.317 56.100 -0.146 0.000 0.978 91 R CB 1.781 32.059 30.300 -0.037 0.000 1.215 91 R HN 0.572 nan 8.270 nan 0.000 0.480 92 I N 0.807 121.369 120.570 -0.013 0.000 2.534 92 I HA 0.316 4.486 4.170 0.000 0.000 0.288 92 I C -0.534 175.634 176.117 0.086 0.000 1.077 92 I CA -0.890 60.442 61.300 0.053 0.000 1.051 92 I CB 2.165 40.220 38.000 0.092 0.000 1.234 92 I HN 0.632 nan 8.210 nan 0.000 0.425 93 A N 6.107 128.958 122.820 0.052 0.000 2.354 93 A HA 0.410 4.730 4.320 0.000 0.000 0.281 93 A C -0.166 177.370 177.584 -0.080 0.000 1.174 93 A CA -0.198 51.839 52.037 -0.001 0.000 0.828 93 A CB 0.328 19.328 19.000 0.001 0.000 1.099 93 A HN 0.636 nan 8.150 nan 0.000 0.516 94 L N 5.090 126.206 121.223 -0.178 0.000 2.990 94 L HA 0.315 4.655 4.340 0.000 0.000 0.231 94 L C -0.048 176.650 176.870 -0.286 0.000 1.341 94 L CA -0.184 54.405 54.840 -0.419 0.000 1.208 94 L CB -1.101 40.667 42.059 -0.484 0.000 1.571 94 L HN 0.626 nan 8.230 nan 0.000 0.453 95 L N 1.026 122.109 121.223 -0.233 0.000 2.543 95 L HA 0.041 4.381 4.340 0.000 0.000 0.285 95 L C -0.070 176.632 176.870 -0.280 0.000 1.236 95 L CA 0.206 54.924 54.840 -0.204 0.000 0.871 95 L CB -0.176 41.768 42.059 -0.192 0.000 1.121 95 L HN 0.433 nan 8.230 nan 0.000 0.501 96 H N 2.359 121.301 119.070 -0.213 0.000 2.708 96 H HA 0.372 4.928 4.556 0.000 0.000 0.320 96 H C -1.114 174.201 175.328 -0.023 0.000 0.991 96 H CA -0.606 55.326 56.048 -0.194 0.000 1.243 96 H CB 0.530 30.224 29.762 -0.114 0.000 1.446 96 H HN 0.239 nan 8.280 nan 0.000 0.502 97 Y N 3.424 123.212 120.300 -0.853 0.000 2.319 97 Y HA 0.259 4.809 4.550 0.000 0.000 0.328 97 Y C 1.708 177.181 175.900 -0.711 0.000 1.133 97 Y CA -0.375 57.377 58.100 -0.581 0.000 1.265 97 Y CB 0.731 39.010 38.460 -0.302 0.000 1.218 97 Y HN 0.886 nan 8.280 nan 0.000 0.508 98 A N 2.125 124.860 122.820 -0.142 0.000 2.104 98 A HA -0.253 4.067 4.320 0.000 0.000 0.223 98 A C 1.906 179.517 177.584 0.044 0.000 1.164 98 A CA 2.016 54.054 52.037 0.002 0.000 0.659 98 A CB -0.473 18.537 19.000 0.017 0.000 0.808 98 A HN 0.838 nan 8.150 nan 0.000 0.465 99 D N -1.390 119.016 120.400 0.010 0.000 2.158 99 D HA -0.025 4.615 4.640 0.000 0.000 0.197 99 D C 1.696 178.060 176.300 0.106 0.000 0.995 99 D CA 2.108 56.139 54.000 0.051 0.000 0.846 99 D CB -0.210 40.628 40.800 0.062 0.000 0.941 99 D HN 0.708 nan 8.370 nan 0.000 0.456 100 G N 0.558 109.465 108.800 0.178 0.000 2.480 100 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 100 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 100 G C 0.248 175.372 174.900 0.374 0.000 1.004 100 G CA 0.253 45.577 45.100 0.372 0.000 0.696 100 G HN 0.470 nan 8.290 nan 0.000 0.478 101 E N 1.440 121.738 120.200 0.164 0.000 2.349 101 E HA 0.621 4.971 4.350 0.000 0.000 0.262 101 E C -0.205 176.395 176.600 0.001 0.000 1.088 101 E CA -0.531 55.917 56.400 0.080 0.000 0.899 101 E CB 0.752 30.479 29.700 0.044 0.000 1.044 101 E HN 0.292 nan 8.360 nan 0.000 0.420 102 K N 2.163 122.537 120.400 -0.043 0.000 2.221 102 K HA 0.559 4.879 4.320 0.000 0.000 0.243 102 K C -0.521 175.930 176.600 -0.248 0.000 0.968 102 K CA -0.966 55.221 56.287 -0.167 0.000 0.846 102 K CB 1.797 34.221 32.500 -0.126 0.000 1.141 102 K HN 0.486 nan 8.250 nan 0.000 0.434 103 R N 1.733 122.020 120.500 -0.355 0.000 2.523 103 R HA 0.159 4.499 4.340 0.000 0.000 0.278 103 R C -1.476 174.708 176.300 -0.194 0.000 1.150 103 R CA -0.722 55.236 56.100 -0.237 0.000 0.987 103 R CB 0.965 31.100 30.300 -0.276 0.000 1.232 103 R HN 0.538 nan 8.270 nan 0.000 0.424 104 Y N 3.140 123.321 120.300 -0.198 0.000 2.480 104 Y HA 0.237 4.787 4.550 0.000 0.000 0.341 104 Y C 0.796 176.566 175.900 -0.216 0.000 1.031 104 Y CA 0.334 58.321 58.100 -0.189 0.000 1.295 104 Y CB 0.556 38.903 38.460 -0.189 0.000 1.162 104 Y HN 0.344 nan 8.280 nan 0.000 0.523 105 I N 4.391 124.946 120.570 -0.024 0.000 2.493 105 I HA 0.203 4.373 4.170 0.000 0.000 0.298 105 I C -0.250 175.858 176.117 -0.014 0.000 0.998 105 I CA -0.931 60.335 61.300 -0.058 0.000 1.137 105 I CB 1.431 39.420 38.000 -0.017 0.000 1.310 105 I HN 0.441 nan 8.210 nan 0.000 0.445 106 L N 4.473 125.694 121.223 -0.004 0.000 2.536 106 L HA 0.018 4.358 4.340 0.000 0.000 0.294 106 L C 0.409 177.332 176.870 0.088 0.000 1.257 106 L CA 0.073 54.958 54.840 0.074 0.000 0.850 106 L CB 0.418 42.587 42.059 0.183 0.000 1.105 106 L HN 0.663 nan 8.230 nan 0.000 0.517 107 A N 5.253 128.122 122.820 0.082 0.000 2.267 107 A HA 0.618 4.938 4.320 0.000 0.000 0.315 107 A C -2.321 175.313 177.584 0.083 0.000 1.297 107 A CA -1.437 50.645 52.037 0.075 0.000 0.865 107 A CB 0.551 19.575 19.000 0.040 0.000 1.165 107 A HN 0.409 nan 8.150 nan 0.000 0.513 108 P HA 0.168 nan 4.420 nan 0.000 0.277 108 P C -0.310 176.978 177.300 -0.019 0.000 1.240 108 P CA -0.266 62.849 63.100 0.025 0.000 0.798 108 P CB 0.898 32.670 31.700 0.119 0.000 0.979 109 E N 1.087 121.243 120.200 -0.073 0.000 2.026 109 E HA 0.217 4.567 4.350 0.000 0.000 0.249 109 E C 0.926 177.513 176.600 -0.022 0.000 1.273 109 E CA 1.193 57.569 56.400 -0.040 0.000 0.991 109 E CB -1.326 28.342 29.700 -0.054 0.000 1.076 109 E HN 0.721 nan 8.360 nan 0.000 0.438 110 G N 3.813 112.614 108.800 0.000 0.000 4.205 110 G HA2 -0.140 3.820 3.960 0.000 0.000 0.200 110 G HA3 -0.140 3.820 3.960 0.000 0.000 0.200 110 G C -0.093 174.817 174.900 0.017 0.000 1.190 110 G CA -0.252 44.852 45.100 0.008 0.000 0.861 110 G HN 0.367 nan 8.290 nan 0.000 0.326 111 L N 2.993 124.230 121.223 0.025 0.000 2.559 111 L HA 0.392 4.732 4.340 0.000 0.000 0.282 111 L C 1.178 178.062 176.870 0.023 0.000 1.232 111 L CA 1.011 55.867 54.840 0.027 0.000 0.885 111 L CB 0.490 42.570 42.059 0.035 0.000 1.131 111 L HN 0.557 nan 8.230 nan 0.000 0.498 112 T N -0.420 114.145 114.554 0.019 0.000 2.930 112 T HA 0.548 4.898 4.350 0.000 0.000 0.290 112 T C -0.185 174.524 174.700 0.014 0.000 1.052 112 T CA -0.932 61.178 62.100 0.017 0.000 1.017 112 T CB 1.743 70.620 68.868 0.015 0.000 1.137 112 T HN 0.157 nan 8.240 nan 0.000 0.511 113 V N 1.889 121.810 119.914 0.012 0.000 2.585 113 V HA 0.482 4.602 4.120 0.000 0.000 0.296 113 V C 1.689 177.788 176.094 0.008 0.000 1.035 113 V CA 1.416 63.720 62.300 0.007 0.000 1.084 113 V CB 0.001 31.827 31.823 0.004 0.000 0.953 113 V HN 1.481 nan 8.190 nan 0.000 0.483 114 G N 3.350 112.154 108.800 0.008 0.000 2.278 114 G HA2 -0.060 3.900 3.960 0.000 0.000 0.210 114 G HA3 -0.060 3.900 3.960 0.000 0.000 0.210 114 G C 0.492 175.399 174.900 0.012 0.000 1.000 114 G CA 0.189 45.295 45.100 0.010 0.000 0.635 114 G HN 1.327 nan 8.290 nan 0.000 0.495 115 A N 0.241 123.069 122.820 0.013 0.000 2.364 115 A HA 0.669 4.989 4.320 0.000 0.000 0.258 115 A C 0.960 178.554 177.584 0.017 0.000 1.131 115 A CA 1.514 53.560 52.037 0.015 0.000 0.800 115 A CB -0.045 18.965 19.000 0.017 0.000 1.086 115 A HN 1.850 nan 8.150 nan 0.000 0.508 116 T N -2.412 112.152 114.554 0.016 0.000 2.807 116 T HA 0.617 4.967 4.350 0.000 0.000 0.279 116 T C -0.761 173.948 174.700 0.016 0.000 0.993 116 T CA -0.655 61.455 62.100 0.016 0.000 0.970 116 T CB 1.091 69.964 68.868 0.008 0.000 0.950 116 T HN 0.678 nan 8.240 nan 0.000 0.441 117 V N 3.032 122.960 119.914 0.024 0.000 2.789 117 V HA 0.761 4.881 4.120 0.000 0.000 0.311 117 V C -0.660 175.432 176.094 -0.003 0.000 1.073 117 V CA -0.816 61.496 62.300 0.022 0.000 0.921 117 V CB 2.147 34.000 31.823 0.049 0.000 1.009 117 V HN 1.112 nan 8.190 nan 0.000 0.426 118 N N 2.756 121.432 118.700 -0.040 0.000 2.329 118 N HA 0.854 5.594 4.740 0.000 0.000 0.282 118 N C -0.861 174.571 175.510 -0.130 0.000 1.198 118 N CA 0.082 53.072 53.050 -0.098 0.000 0.790 118 N CB 2.326 40.761 38.487 -0.086 0.000 1.579 118 N HN 0.896 nan 8.380 nan 0.000 0.475 119 A N 0.585 123.290 122.820 -0.191 0.000 2.414 119 A HA 0.972 5.292 4.320 0.000 0.000 0.278 119 A C 0.117 177.538 177.584 -0.272 0.000 1.228 119 A CA -0.243 51.650 52.037 -0.239 0.000 0.857 119 A CB 0.487 19.357 19.000 -0.217 0.000 1.389 119 A HN 1.611 nan 8.150 nan 0.000 0.452 120 G N -0.966 107.566 108.800 -0.447 0.000 2.692 120 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 120 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 120 G C -1.447 173.237 174.900 -0.360 0.000 1.243 120 G CA -0.158 44.712 45.100 -0.384 0.000 0.782 120 G HN 0.682 nan 8.290 nan 0.000 0.625 121 P HA -0.149 nan 4.420 nan 0.000 0.218 121 P C 0.621 178.012 177.300 0.152 0.000 1.154 121 P CA 1.532 64.556 63.100 -0.128 0.000 0.872 121 P CB 0.052 31.675 31.700 -0.129 0.000 0.790 122 E N 0.560 120.816 120.200 0.094 0.000 1.881 122 E HA 0.427 4.777 4.350 0.000 0.000 0.264 122 E C -0.190 176.415 176.600 0.007 0.000 1.243 122 E CA 0.112 56.556 56.400 0.073 0.000 0.965 122 E CB -0.834 28.886 29.700 0.034 0.000 1.055 122 E HN 0.216 nan 8.360 nan 0.000 0.412 123 A N 3.567 126.400 122.820 0.021 0.000 2.513 123 A HA 0.229 4.549 4.320 0.000 0.000 0.285 123 A C -0.592 176.991 177.584 -0.001 0.000 1.047 123 A CA -0.858 51.168 52.037 -0.018 0.000 0.864 123 A CB 0.601 19.559 19.000 -0.070 0.000 1.373 123 A HN 0.427 nan 8.150 nan 0.000 0.403 124 E N 3.105 123.301 120.200 -0.006 0.000 2.562 124 E HA 0.054 4.404 4.350 0.000 0.000 0.241 124 E C -2.155 174.446 176.600 0.003 0.000 1.136 124 E CA -0.949 55.450 56.400 -0.002 0.000 0.952 124 E CB -0.090 29.607 29.700 -0.006 0.000 0.975 124 E HN 0.303 nan 8.360 nan 0.000 0.494 125 P HA -0.146 nan 4.420 nan 0.000 0.225 125 P C -1.045 176.266 177.300 0.018 0.000 1.054 125 P CA 1.065 64.175 63.100 0.018 0.000 1.244 125 P CB 0.032 31.749 31.700 0.029 0.000 1.310 126 K N 1.534 121.943 120.400 0.016 0.000 2.466 126 K HA 0.438 4.758 4.320 0.000 0.000 0.260 126 K C -0.373 176.248 176.600 0.035 0.000 1.011 126 K CA -1.197 55.103 56.287 0.021 0.000 0.871 126 K CB 1.423 33.930 32.500 0.013 0.000 1.404 126 K HN 0.053 nan 8.250 nan 0.000 0.450 127 L N 2.219 123.467 121.223 0.041 0.000 2.745 127 L HA -0.031 4.309 4.340 0.000 0.000 0.273 127 L C 1.036 177.940 176.870 0.057 0.000 1.156 127 L CA 1.212 56.089 54.840 0.061 0.000 0.982 127 L CB -0.594 41.492 42.059 0.044 0.000 1.295 127 L HN 1.177 nan 8.230 nan 0.000 0.483 128 G N 2.242 111.086 108.800 0.073 0.000 2.316 128 G HA2 -0.226 3.734 3.960 0.000 0.000 0.203 128 G HA3 -0.226 3.734 3.960 0.000 0.000 0.203 128 G C 0.362 175.274 174.900 0.020 0.000 0.999 128 G CA -0.625 44.506 45.100 0.052 0.000 0.649 128 G HN 0.537 nan 8.290 nan 0.000 0.489 129 N N 1.309 120.013 118.700 0.007 0.000 2.525 129 N HA 0.541 5.281 4.740 0.000 0.000 0.271 129 N C 0.112 175.584 175.510 -0.063 0.000 1.194 129 N CA 0.853 53.885 53.050 -0.031 0.000 0.964 129 N CB 1.437 39.908 38.487 -0.026 0.000 1.126 129 N HN 0.746 nan 8.380 nan 0.000 0.452 130 A N 3.022 125.769 122.820 -0.122 0.000 2.508 130 A HA 0.468 4.788 4.320 0.000 0.000 0.336 130 A C -0.266 177.112 177.584 -0.342 0.000 1.360 130 A CA -0.691 51.235 52.037 -0.184 0.000 0.841 130 A CB -0.352 18.546 19.000 -0.171 0.000 1.136 130 A HN 0.631 nan 8.150 nan 0.000 0.489 131 L N 0.631 121.705 121.223 -0.248 0.000 2.365 131 L HA 0.832 5.172 4.340 0.000 0.000 0.273 131 L C -2.720 174.043 176.870 -0.178 0.000 1.000 131 L CA -2.440 52.232 54.840 -0.280 0.000 0.819 131 L CB 2.099 44.106 42.059 -0.087 0.000 1.284 131 L HN 0.217 nan 8.230 nan 0.000 0.418 132 P HA 0.061 nan 4.420 nan 0.000 0.271 132 P C 0.758 178.027 177.300 -0.052 0.000 1.238 132 P CA -0.331 62.786 63.100 0.028 0.000 0.794 132 P CB 1.205 32.918 31.700 0.021 0.000 0.959 133 L N 0.687 121.881 121.223 -0.048 0.000 2.012 133 L HA -0.232 4.108 4.340 0.000 0.000 0.210 133 L C 3.018 179.905 176.870 0.028 0.000 1.073 133 L CA 2.049 56.875 54.840 -0.023 0.000 0.748 133 L CB -0.881 41.140 42.059 -0.064 0.000 0.891 133 L HN 0.463 nan 8.230 nan 0.000 0.431 134 R N 0.323 120.830 120.500 0.012 0.000 2.134 134 R HA -0.250 4.090 4.340 0.000 0.000 0.248 134 R C 2.080 178.590 176.300 0.349 0.000 1.143 134 R CA 2.156 58.339 56.100 0.137 0.000 0.957 134 R CB -1.238 29.133 30.300 0.118 0.000 0.867 134 R HN 0.318 nan 8.270 nan 0.000 0.441 135 F N 1.479 121.430 119.950 0.002 0.000 2.780 135 F HA 0.139 4.666 4.527 0.000 0.000 0.299 135 F C 0.537 176.332 175.800 -0.008 0.000 1.146 135 F CA -0.767 57.230 58.000 -0.005 0.000 1.428 135 F CB 0.491 39.482 39.000 -0.015 0.000 1.115 135 F HN -0.157 nan 8.300 nan 0.000 0.583 136 V N 2.678 122.696 119.914 0.175 0.000 2.470 136 V HA 0.085 4.205 4.120 0.000 0.000 0.276 136 V C -1.976 174.163 176.094 0.074 0.000 1.040 136 V CA -1.644 60.713 62.300 0.095 0.000 1.008 136 V CB 0.397 32.254 31.823 0.057 0.000 0.990 136 V HN -0.122 nan 8.190 nan 0.000 0.477 137 P HA 0.092 nan 4.420 nan 0.000 0.268 137 P C -0.174 177.147 177.300 0.035 0.000 1.205 137 P CA -0.081 63.042 63.100 0.039 0.000 0.771 137 P CB 0.406 32.122 31.700 0.027 0.000 0.858 138 V N 2.751 122.683 119.914 0.031 0.000 2.901 138 V HA 0.174 4.294 4.120 0.000 0.000 0.307 138 V C 1.815 177.923 176.094 0.024 0.000 1.084 138 V CA 1.841 64.159 62.300 0.029 0.000 1.184 138 V CB -0.260 31.578 31.823 0.025 0.000 0.941 138 V HN 1.044 nan 8.190 nan 0.000 0.493 139 G N 2.794 111.608 108.800 0.023 0.000 2.396 139 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 139 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 139 G C 0.648 175.561 174.900 0.021 0.000 1.069 139 G CA 0.210 45.322 45.100 0.019 0.000 0.633 139 G HN 1.874 nan 8.290 nan 0.000 0.517 140 A N 0.472 123.308 122.820 0.026 0.000 2.573 140 A HA 0.441 4.761 4.320 0.000 0.000 0.250 140 A C 0.706 178.311 177.584 0.035 0.000 1.049 140 A CA 0.964 53.019 52.037 0.030 0.000 0.767 140 A CB 0.325 19.346 19.000 0.036 0.000 0.965 140 A HN 1.269 nan 8.150 nan 0.000 0.514 141 V N 5.595 125.529 119.914 0.034 0.000 2.353 141 V HA 0.380 4.500 4.120 0.000 0.000 0.264 141 V C 0.533 176.668 176.094 0.069 0.000 1.049 141 V CA 0.294 62.615 62.300 0.036 0.000 0.896 141 V CB 0.225 32.056 31.823 0.013 0.000 1.025 141 V HN 0.960 nan 8.190 nan 0.000 0.475 142 V N 3.485 123.461 119.914 0.102 0.000 3.155 142 V HA 0.841 4.961 4.120 0.000 0.000 0.313 142 V C -0.642 175.615 176.094 0.273 0.000 1.162 142 V CA -0.593 61.838 62.300 0.218 0.000 1.048 142 V CB 2.413 34.316 31.823 0.135 0.000 1.092 142 V HN 0.891 nan 8.190 nan 0.000 0.447 143 H N -0.402 118.676 119.070 0.013 0.000 3.048 143 H HA 0.890 5.446 4.556 0.000 0.000 0.296 143 H C 0.629 175.971 175.328 0.022 0.000 1.508 143 H CA -0.607 55.448 56.048 0.012 0.000 1.250 143 H CB 1.049 30.820 29.762 0.015 0.000 1.896 143 H HN 2.027 nan 8.280 nan 0.000 0.604 144 A N -0.486 122.319 122.820 -0.025 0.000 3.261 144 A HA -0.287 4.033 4.320 0.000 0.000 0.240 144 A C 0.847 178.400 177.584 -0.051 0.000 0.644 144 A CA 0.896 52.892 52.037 -0.067 0.000 1.228 144 A CB -2.298 16.622 19.000 -0.135 0.000 1.281 144 A HN 1.293 nan 8.150 nan 0.000 0.685 145 L N 1.501 122.699 121.223 -0.043 0.000 4.090 145 L HA -0.091 4.249 4.340 0.000 0.000 0.501 145 L C 0.549 177.387 176.870 -0.053 0.000 1.106 145 L CA 1.826 56.642 54.840 -0.040 0.000 0.621 145 L CB -0.416 41.627 42.059 -0.027 0.000 0.862 145 L HN 0.617 nan 8.230 nan 0.000 0.953 146 E N 4.805 124.967 120.200 -0.064 0.000 2.622 146 E HA 0.264 4.614 4.350 0.000 0.000 0.255 146 E C 0.472 177.033 176.600 -0.065 0.000 1.313 146 E CA -0.593 55.767 56.400 -0.066 0.000 1.011 146 E CB 0.669 30.321 29.700 -0.079 0.000 1.173 146 E HN 0.747 nan 8.360 nan 0.000 0.601 147 L N 0.106 121.311 121.223 -0.030 0.000 3.217 147 L HA 0.270 4.610 4.340 0.000 0.000 0.288 147 L C -0.914 176.027 176.870 0.119 0.000 1.202 147 L CA -0.006 54.848 54.840 0.024 0.000 1.027 147 L CB 1.277 43.351 42.059 0.025 0.000 1.427 147 L HN 0.170 nan 8.230 nan 0.000 0.600 148 V N -0.591 119.375 119.914 0.086 0.000 3.098 148 V HA 0.250 4.370 4.120 0.000 0.000 0.294 148 V C -2.628 173.507 176.094 0.068 0.000 1.351 148 V CA -1.052 61.344 62.300 0.160 0.000 0.999 148 V CB 2.480 34.347 31.823 0.074 0.000 1.104 148 V HN -0.121 nan 8.190 nan 0.000 0.438 149 P HA 0.409 nan 4.420 nan 0.000 0.263 149 P C 0.229 177.497 177.300 -0.054 0.000 1.276 149 P CA 1.194 64.272 63.100 -0.037 0.000 0.986 149 P CB 0.011 31.702 31.700 -0.015 0.000 1.105 150 G N 2.518 111.274 108.800 -0.072 0.000 2.440 150 G HA2 0.178 4.138 3.960 0.000 0.000 0.684 150 G HA3 0.178 4.138 3.960 0.000 0.000 0.684 150 G C -0.398 174.496 174.900 -0.009 0.000 1.309 150 G CA -0.292 44.782 45.100 -0.043 0.000 0.931 150 G HN 0.406 nan 8.290 nan 0.000 0.612 151 K N -1.367 119.041 120.400 0.014 0.000 3.423 151 K HA 0.195 4.515 4.320 0.000 0.000 0.306 151 K C 1.790 178.424 176.600 0.058 0.000 1.331 151 K CA 2.711 59.019 56.287 0.035 0.000 0.905 151 K CB -1.324 31.187 32.500 0.019 0.000 1.332 151 K HN 2.939 nan 8.250 nan 0.000 0.473 152 G N -1.126 107.717 108.800 0.071 0.000 2.806 152 G HA2 0.065 4.025 3.960 0.000 0.000 0.236 152 G HA3 0.065 4.025 3.960 0.000 0.000 0.236 152 G C 0.389 175.319 174.900 0.050 0.000 1.387 152 G CA 0.443 45.621 45.100 0.130 0.000 0.884 152 G HN 1.309 nan 8.290 nan 0.000 0.560 153 A N -1.117 121.748 122.820 0.075 0.000 2.552 153 A HA 0.496 4.816 4.320 0.000 0.000 0.241 153 A C 1.200 178.646 177.584 -0.230 0.000 1.103 153 A CA 2.069 54.053 52.037 -0.088 0.000 0.789 153 A CB 0.244 19.186 19.000 -0.096 0.000 1.050 153 A HN 1.321 nan 8.150 nan 0.000 0.515 154 Q N -1.645 118.035 119.800 -0.201 0.000 1.559 154 Q HA 0.207 4.547 4.340 0.000 0.000 0.164 154 Q C -1.157 174.766 176.000 -0.128 0.000 0.668 154 Q CA 0.001 55.696 55.803 -0.181 0.000 0.705 154 Q CB 0.242 28.916 28.738 -0.106 0.000 1.180 154 Q HN 0.649 nan 8.270 nan 0.000 0.369 155 L N 0.831 121.999 121.223 -0.093 0.000 2.385 155 L HA 0.808 5.148 4.340 0.000 0.000 0.273 155 L C -0.438 176.415 176.870 -0.029 0.000 0.990 155 L CA -0.886 53.923 54.840 -0.052 0.000 0.821 155 L CB 2.016 44.059 42.059 -0.027 0.000 1.279 155 L HN 0.127 nan 8.230 nan 0.000 0.412 156 A N 3.078 125.890 122.820 -0.013 0.000 2.381 156 A HA -0.162 4.158 4.320 0.000 0.000 0.283 156 A C 0.571 178.182 177.584 0.045 0.000 1.419 156 A CA 1.193 53.245 52.037 0.025 0.000 0.727 156 A CB -1.165 17.875 19.000 0.066 0.000 1.152 156 A HN 1.026 nan 8.150 nan 0.000 0.366 157 R N 0.117 120.620 120.500 0.005 0.000 2.496 157 R HA 0.400 4.740 4.340 0.000 0.000 0.369 157 R C 0.600 176.910 176.300 0.016 0.000 0.896 157 R CA 0.548 56.661 56.100 0.021 0.000 1.147 157 R CB -0.476 29.766 30.300 -0.096 0.000 1.697 157 R HN 1.312 nan 8.270 nan 0.000 0.518 158 S N 0.446 116.139 115.700 -0.012 0.000 2.713 158 S HA 0.717 5.187 4.470 0.000 0.000 0.296 158 S C 0.526 175.090 174.600 -0.061 0.000 1.114 158 S CA -0.339 57.841 58.200 -0.034 0.000 0.997 158 S CB 0.875 64.045 63.200 -0.049 0.000 1.249 158 S HN 0.312 nan 8.310 nan 0.000 0.534 159 A N 0.476 123.218 122.820 -0.129 0.000 2.500 159 A HA 0.420 4.740 4.320 0.000 0.000 0.281 159 A C 1.277 178.785 177.584 -0.127 0.000 1.092 159 A CA 0.452 52.370 52.037 -0.198 0.000 0.909 159 A CB -2.111 16.596 19.000 -0.489 0.000 0.958 159 A HN 2.366 nan 8.150 nan 0.000 0.535 160 G N 3.504 112.257 108.800 -0.078 0.000 2.222 160 G HA2 0.052 4.012 3.960 0.000 0.000 0.234 160 G HA3 0.052 4.012 3.960 0.000 0.000 0.234 160 G C 0.210 175.074 174.900 -0.059 0.000 0.698 160 G CA 0.552 45.615 45.100 -0.063 0.000 1.094 160 G HN 2.015 nan 8.290 nan 0.000 0.316 161 T N -1.109 113.411 114.554 -0.055 0.000 2.910 161 T HA 0.862 5.212 4.350 0.000 0.000 0.287 161 T C -0.166 174.512 174.700 -0.037 0.000 1.050 161 T CA -0.346 61.733 62.100 -0.035 0.000 1.011 161 T CB 2.456 71.315 68.868 -0.014 0.000 1.195 161 T HN 1.049 nan 8.240 nan 0.000 0.540 162 S N 0.327 116.019 115.700 -0.013 0.000 2.680 162 S HA 0.480 4.950 4.470 0.000 0.000 0.262 162 S C -1.110 173.500 174.600 0.017 0.000 1.138 162 S CA -0.748 57.449 58.200 -0.005 0.000 1.072 162 S CB 1.316 64.506 63.200 -0.017 0.000 1.097 162 S HN 0.673 nan 8.310 nan 0.000 0.468 163 V N 4.453 124.390 119.914 0.038 0.000 2.304 163 V HA 0.368 4.488 4.120 0.000 0.000 0.278 163 V C -0.378 175.741 176.094 0.041 0.000 1.018 163 V CA -0.563 61.760 62.300 0.038 0.000 0.814 163 V CB 1.049 32.896 31.823 0.041 0.000 1.021 163 V HN 0.889 nan 8.190 nan 0.000 0.440 164 Q N 4.226 124.045 119.800 0.032 0.000 2.214 164 Q HA 0.689 5.029 4.340 0.000 0.000 0.251 164 Q C -0.618 175.401 176.000 0.031 0.000 0.936 164 Q CA -0.679 55.143 55.803 0.031 0.000 0.894 164 Q CB 1.408 30.160 28.738 0.023 0.000 1.252 164 Q HN 0.303 nan 8.270 nan 0.000 0.448 165 V N 2.656 122.589 119.914 0.032 0.000 2.530 165 V HA 0.021 4.141 4.120 0.000 0.000 0.282 165 V C 0.786 176.899 176.094 0.033 0.000 1.048 165 V CA -0.348 61.972 62.300 0.033 0.000 0.997 165 V CB 1.228 33.072 31.823 0.034 0.000 0.987 165 V HN 0.805 nan 8.190 nan 0.000 0.477 166 Q N 2.584 122.406 119.800 0.038 0.000 2.424 166 Q HA 0.231 4.571 4.340 0.000 0.000 0.204 166 Q C 0.976 176.998 176.000 0.037 0.000 0.933 166 Q CA 0.804 56.628 55.803 0.036 0.000 0.929 166 Q CB 0.985 29.749 28.738 0.044 0.000 1.037 166 Q HN 1.106 nan 8.270 nan 0.000 0.511 167 G N 1.800 110.625 108.800 0.042 0.000 3.393 167 G HA2 -0.152 3.808 3.960 0.000 0.000 0.676 167 G HA3 -0.152 3.808 3.960 0.000 0.000 0.676 167 G C -0.733 174.199 174.900 0.053 0.000 1.224 167 G CA -0.500 44.626 45.100 0.043 0.000 1.109 167 G HN 0.097 nan 8.290 nan 0.000 0.519 168 K N 0.807 121.240 120.400 0.055 0.000 2.620 168 K HA 0.064 4.384 4.320 0.000 0.000 0.278 168 K C 1.011 177.654 176.600 0.072 0.000 0.967 168 K CA 1.706 58.032 56.287 0.065 0.000 1.017 168 K CB 0.444 32.982 32.500 0.064 0.000 0.853 168 K HN 0.781 nan 8.250 nan 0.000 0.504 169 E N 0.984 121.239 120.200 0.091 0.000 4.027 169 E HA 0.104 4.454 4.350 0.000 0.000 0.301 169 E C 0.591 177.247 176.600 0.094 0.000 0.824 169 E CA -0.061 56.395 56.400 0.093 0.000 1.453 169 E CB 0.561 30.331 29.700 0.117 0.000 2.320 169 E HN 0.499 nan 8.360 nan 0.000 0.484 170 S N -0.924 114.846 115.700 0.116 0.000 2.500 170 S HA 0.045 4.515 4.470 0.000 0.000 0.174 170 S C 1.123 175.807 174.600 0.139 0.000 0.857 170 S CA 0.970 59.234 58.200 0.108 0.000 0.905 170 S CB -0.529 62.728 63.200 0.094 0.000 0.819 170 S HN 0.437 nan 8.310 nan 0.000 0.557 171 D N -0.823 119.705 120.400 0.213 0.000 2.277 171 D HA 0.163 4.803 4.640 0.000 0.000 0.209 171 D C -0.173 176.253 176.300 0.210 0.000 0.970 171 D CA 0.459 54.591 54.000 0.220 0.000 0.874 171 D CB 0.009 40.985 40.800 0.293 0.000 0.982 171 D HN 0.311 nan 8.370 nan 0.000 0.504 172 Y N 0.694 121.041 120.300 0.079 0.000 2.300 172 Y HA 0.304 4.854 4.550 0.000 0.000 0.328 172 Y C 0.574 176.509 175.900 0.058 0.000 1.270 172 Y CA -0.642 57.508 58.100 0.084 0.000 1.352 172 Y CB 0.994 39.503 38.460 0.081 0.000 1.286 172 Y HN -0.372 nan 8.280 nan 0.000 0.536 173 V N 3.751 123.743 119.914 0.130 0.000 2.656 173 V HA 0.396 4.516 4.120 0.000 0.000 0.307 173 V C -0.124 176.030 176.094 0.100 0.000 1.051 173 V CA -1.224 61.128 62.300 0.087 0.000 0.893 173 V CB 1.876 33.712 31.823 0.021 0.000 0.999 173 V HN 0.533 nan 8.190 nan 0.000 0.426 174 I N 4.070 124.697 120.570 0.094 0.000 2.662 174 I HA 0.615 4.785 4.170 0.000 0.000 0.291 174 I C -0.249 175.909 176.117 0.069 0.000 1.046 174 I CA -0.381 60.976 61.300 0.094 0.000 1.361 174 I CB 1.578 39.635 38.000 0.095 0.000 1.429 174 I HN 0.570 nan 8.210 nan 0.000 0.558 175 V N 2.389 122.344 119.914 0.069 0.000 3.120 175 V HA 0.523 4.643 4.120 0.000 0.000 0.303 175 V C -0.706 175.421 176.094 0.055 0.000 1.238 175 V CA -1.109 61.222 62.300 0.051 0.000 1.008 175 V CB 1.895 33.741 31.823 0.038 0.000 1.064 175 V HN 0.810 nan 8.190 nan 0.000 0.434 176 R N 2.224 122.749 120.500 0.043 0.000 2.239 176 R HA 0.677 5.017 4.340 0.000 0.000 0.332 176 R C -0.940 175.381 176.300 0.033 0.000 0.988 176 R CA -0.611 55.512 56.100 0.040 0.000 0.859 176 R CB 0.781 31.097 30.300 0.027 0.000 1.148 176 R HN 0.850 nan 8.270 nan 0.000 0.482 177 L N 6.362 127.607 121.223 0.037 0.000 2.452 177 L HA 0.251 4.591 4.340 0.000 0.000 0.267 177 L C -0.901 175.982 176.870 0.021 0.000 1.188 177 L CA -1.744 53.112 54.840 0.028 0.000 0.821 177 L CB 0.759 42.835 42.059 0.028 0.000 1.102 177 L HN 0.510 nan 8.230 nan 0.000 0.470 178 P HA -0.195 nan 4.420 nan 0.000 0.218 178 P C 1.037 178.341 177.300 0.008 0.000 1.146 178 P CA 1.409 64.513 63.100 0.007 0.000 0.813 178 P CB 0.058 31.758 31.700 -0.001 0.000 0.778 179 S N -1.636 114.071 115.700 0.012 0.000 2.650 179 S HA 0.277 4.747 4.470 0.000 0.000 0.219 179 S C 1.433 176.047 174.600 0.022 0.000 0.960 179 S CA 0.273 58.482 58.200 0.014 0.000 0.925 179 S CB -1.434 61.775 63.200 0.015 0.000 0.775 179 S HN 0.347 nan 8.310 nan 0.000 0.525 180 G N 0.682 109.496 108.800 0.023 0.000 2.272 180 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 180 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 180 G C -0.318 174.612 174.900 0.049 0.000 1.067 180 G CA 0.392 45.508 45.100 0.027 0.000 0.902 180 G HN 0.727 nan 8.290 nan 0.000 0.500 181 E N -1.010 119.227 120.200 0.061 0.000 2.299 181 E HA 0.755 5.105 4.350 0.000 0.000 0.260 181 E C -0.153 176.517 176.600 0.117 0.000 0.944 181 E CA -1.231 55.228 56.400 0.099 0.000 0.815 181 E CB 0.995 30.741 29.700 0.077 0.000 1.252 181 E HN 0.230 nan 8.360 nan 0.000 0.418 182 L N 3.010 124.338 121.223 0.174 0.000 2.345 182 L HA 0.536 4.876 4.340 0.000 0.000 0.274 182 L C -0.347 176.600 176.870 0.128 0.000 0.999 182 L CA -0.827 54.122 54.840 0.182 0.000 0.849 182 L CB 1.100 43.361 42.059 0.338 0.000 1.220 182 L HN 0.283 nan 8.230 nan 0.000 0.422 183 R N 2.737 123.297 120.500 0.100 0.000 2.514 183 R HA 0.523 4.863 4.340 0.000 0.000 0.301 183 R C -0.442 175.931 176.300 0.122 0.000 0.962 183 R CA -0.851 55.304 56.100 0.092 0.000 0.882 183 R CB 2.352 32.698 30.300 0.077 0.000 1.143 183 R HN 0.550 nan 8.270 nan 0.000 0.452 184 R N 1.210 121.804 120.500 0.157 0.000 2.267 184 R HA 0.334 4.674 4.340 0.000 0.000 0.319 184 R C -0.358 176.183 176.300 0.402 0.000 1.067 184 R CA -0.335 55.919 56.100 0.258 0.000 0.936 184 R CB 0.896 31.334 30.300 0.231 0.000 1.006 184 R HN 0.191 nan 8.270 nan 0.000 0.452 185 V N 4.682 124.727 119.914 0.219 0.000 2.444 185 V HA 0.112 4.232 4.120 0.000 0.000 0.294 185 V C 0.034 175.846 176.094 -0.470 0.000 1.022 185 V CA -1.120 61.152 62.300 -0.047 0.000 0.850 185 V CB 1.294 33.053 31.823 -0.107 0.000 0.992 185 V HN 0.814 nan 8.190 nan 0.000 0.426 186 H N 2.901 121.161 119.070 -1.350 0.000 3.091 186 H HA 0.070 4.626 4.556 0.000 0.000 0.289 186 H C 1.038 176.086 175.328 -0.467 0.000 0.995 186 H CA -0.038 55.290 56.048 -1.199 0.000 1.461 186 H CB 0.418 29.458 29.762 -1.203 0.000 1.510 186 H HN 0.660 nan 8.280 nan 0.000 0.546 187 S N 1.763 117.267 115.700 -0.327 0.000 3.077 187 S HA -0.076 4.394 4.470 0.000 0.000 0.244 187 S C 0.607 175.066 174.600 -0.235 0.000 1.013 187 S CA 0.214 58.272 58.200 -0.236 0.000 1.121 187 S CB -0.614 62.532 63.200 -0.090 0.000 0.847 187 S HN 0.752 nan 8.310 nan 0.000 0.514 188 E N -0.392 119.608 120.200 -0.333 0.000 2.447 188 E HA 0.110 4.460 4.350 0.000 0.000 0.195 188 E C -0.186 176.229 176.600 -0.308 0.000 1.028 188 E CA -0.076 56.192 56.400 -0.220 0.000 0.876 188 E CB 0.224 29.905 29.700 -0.032 0.000 0.885 188 E HN 0.541 nan 8.360 nan 0.000 0.500 189 C N 1.569 120.631 119.300 -0.398 0.000 2.295 189 C HA 0.315 4.775 4.460 0.000 0.000 0.331 189 C C 0.597 175.508 174.990 -0.132 0.000 1.280 189 C CA -1.008 57.814 59.018 -0.327 0.000 1.746 189 C CB -0.596 26.930 27.740 -0.357 0.000 2.328 189 C HN 0.309 nan 8.230 nan 0.000 0.521 190 Y N 1.462 121.663 120.300 -0.164 0.000 2.452 190 Y HA 0.314 4.864 4.550 0.000 0.000 0.355 190 Y C 0.941 176.771 175.900 -0.117 0.000 1.266 190 Y CA -0.208 57.809 58.100 -0.138 0.000 1.514 190 Y CB 0.398 38.794 38.460 -0.107 0.000 1.363 190 Y HN 0.780 nan 8.280 nan 0.000 0.677 191 A N 0.190 123.053 122.820 0.072 0.000 2.608 191 A HA 0.507 4.827 4.320 0.000 0.000 0.292 191 A C -1.219 176.322 177.584 -0.072 0.000 1.066 191 A CA -0.786 51.241 52.037 -0.015 0.000 0.676 191 A CB 1.195 20.186 19.000 -0.016 0.000 1.277 191 A HN 0.489 nan 8.150 nan 0.000 0.413 192 T N 2.504 116.950 114.554 -0.179 0.000 2.795 192 T HA 0.450 4.800 4.350 0.000 0.000 0.282 192 T C 0.253 174.876 174.700 -0.128 0.000 0.980 192 T CA -0.269 61.675 62.100 -0.259 0.000 1.012 192 T CB 0.399 68.936 68.868 -0.552 0.000 0.936 192 T HN 0.435 nan 8.240 nan 0.000 0.457 193 I N 3.641 124.236 120.570 0.041 0.000 2.618 193 I HA 0.404 4.574 4.170 0.000 0.000 0.284 193 I C 1.297 177.613 176.117 0.332 0.000 1.146 193 I CA 1.139 62.528 61.300 0.148 0.000 1.425 193 I CB -0.143 37.903 38.000 0.076 0.000 1.383 193 I HN 0.997 nan 8.210 nan 0.000 0.562 194 G N 4.806 113.751 108.800 0.242 0.000 2.416 194 G HA2 0.300 4.260 3.960 0.000 0.000 0.203 194 G HA3 0.300 4.260 3.960 0.000 0.000 0.203 194 G C -1.188 173.516 174.900 -0.327 0.000 1.227 194 G CA -0.181 44.940 45.100 0.034 0.000 1.041 194 G HN 1.230 nan 8.290 nan 0.000 0.546 195 A N -1.415 121.007 122.820 -0.664 0.000 2.540 195 A HA 0.912 5.232 4.320 0.000 0.000 0.297 195 A C 0.145 177.400 177.584 -0.547 0.000 1.056 195 A CA 0.531 52.136 52.037 -0.720 0.000 0.700 195 A CB 1.163 20.005 19.000 -0.263 0.000 1.280 195 A HN 2.441 nan 8.150 nan 0.000 0.398 196 V N 1.074 120.741 119.914 -0.412 0.000 3.185 196 V HA 0.820 4.940 4.120 0.000 0.000 0.305 196 V C 0.731 176.767 176.094 -0.096 0.000 1.090 196 V CA 1.171 63.386 62.300 -0.142 0.000 1.107 196 V CB 1.378 33.196 31.823 -0.008 0.000 1.061 196 V HN 1.853 nan 8.190 nan 0.000 0.480 197 G N 1.328 110.100 108.800 -0.046 0.000 2.593 197 G HA2 0.014 3.974 3.960 0.000 0.000 0.189 197 G HA3 0.014 3.974 3.960 0.000 0.000 0.189 197 G C 0.482 175.389 174.900 0.011 0.000 1.560 197 G CA 0.269 45.353 45.100 -0.026 0.000 0.648 197 G HN 1.333 nan 8.290 nan 0.000 1.097 198 N N 1.281 119.997 118.700 0.028 0.000 2.770 198 N HA -0.036 4.704 4.740 0.000 0.000 0.283 198 N C 1.061 176.652 175.510 0.134 0.000 1.009 198 N CA 1.601 54.701 53.050 0.084 0.000 0.828 198 N CB -0.947 37.570 38.487 0.049 0.000 0.939 198 N HN 1.731 nan 8.380 nan 0.000 0.580 199 A N -0.112 122.769 122.820 0.103 0.000 5.382 199 A HA -0.195 4.125 4.320 0.000 0.000 0.307 199 A C 0.151 177.791 177.584 0.094 0.000 1.937 199 A CA 1.881 53.977 52.037 0.098 0.000 0.715 199 A CB -1.397 17.677 19.000 0.124 0.000 1.293 199 A HN 1.455 nan 8.150 nan 0.000 0.374 200 E N -1.200 119.079 120.200 0.132 0.000 2.537 200 E HA 0.472 4.822 4.350 0.000 0.000 0.301 200 E C -0.917 175.821 176.600 0.230 0.000 0.990 200 E CA -0.014 56.469 56.400 0.139 0.000 0.828 200 E CB 0.265 30.009 29.700 0.075 0.000 1.243 200 E HN 0.704 nan 8.360 nan 0.000 0.414 201 H N 4.263 123.357 119.070 0.039 0.000 3.356 201 H HA 0.152 4.708 4.556 0.000 0.000 0.260 201 H C 0.216 175.557 175.328 0.021 0.000 1.570 201 H CA 0.064 56.132 56.048 0.034 0.000 1.547 201 H CB 0.739 30.521 29.762 0.035 0.000 1.774 201 H HN 0.377 nan 8.280 nan 0.000 0.542 202 K N 1.766 122.236 120.400 0.115 0.000 2.868 202 K HA -0.047 4.273 4.320 0.000 0.000 0.217 202 K C 1.178 177.799 176.600 0.034 0.000 1.712 202 K CA 0.385 56.711 56.287 0.065 0.000 1.134 202 K CB 0.162 32.694 32.500 0.053 0.000 2.040 202 K HN 0.443 nan 8.250 nan 0.000 0.487 203 N N 0.789 119.506 118.700 0.028 0.000 2.434 203 N HA 0.091 4.831 4.740 0.000 0.000 0.196 203 N C -0.426 175.081 175.510 -0.005 0.000 1.183 203 N CA 0.216 53.272 53.050 0.010 0.000 0.849 203 N CB -0.043 38.450 38.487 0.010 0.000 0.992 203 N HN 0.170 nan 8.380 nan 0.000 0.460 204 I N 1.973 122.537 120.570 -0.009 0.000 2.269 204 I HA 0.020 4.190 4.170 0.000 0.000 0.293 204 I C 0.960 177.047 176.117 -0.051 0.000 1.106 204 I CA -0.576 60.695 61.300 -0.048 0.000 1.248 204 I CB 0.963 38.900 38.000 -0.105 0.000 1.444 204 I HN 0.166 nan 8.210 nan 0.000 0.497 205 V N 4.517 124.404 119.914 -0.046 0.000 3.649 205 V HA 0.142 4.262 4.120 0.000 0.000 0.275 205 V C 1.341 177.396 176.094 -0.064 0.000 1.281 205 V CA 0.113 62.386 62.300 -0.045 0.000 1.143 205 V CB -0.440 31.362 31.823 -0.035 0.000 0.892 205 V HN 0.839 nan 8.190 nan 0.000 0.441 206 L N -0.225 120.948 121.223 -0.083 0.000 4.625 206 L HA -0.255 4.085 4.340 0.000 0.000 0.428 206 L C 1.536 178.330 176.870 -0.128 0.000 1.129 206 L CA 0.273 55.045 54.840 -0.114 0.000 0.978 206 L CB -2.149 39.843 42.059 -0.112 0.000 2.043 206 L HN 0.845 nan 8.230 nan 0.000 0.847 207 G N -0.243 108.501 108.800 -0.093 0.000 2.632 207 G HA2 -0.353 3.607 3.960 0.000 0.000 0.322 207 G HA3 -0.353 3.607 3.960 0.000 0.000 0.322 207 G C 0.259 175.096 174.900 -0.105 0.000 1.326 207 G CA 0.843 45.890 45.100 -0.089 0.000 0.986 207 G HN 0.175 nan 8.290 nan 0.000 0.541 208 K N 0.866 121.195 120.400 -0.119 0.000 2.109 208 K HA 0.676 4.996 4.320 0.000 0.000 0.243 208 K C 1.015 177.509 176.600 -0.175 0.000 1.006 208 K CA 0.063 56.276 56.287 -0.122 0.000 0.917 208 K CB 0.686 33.127 32.500 -0.098 0.000 1.081 208 K HN 1.208 nan 8.250 nan 0.000 0.468 209 A N -0.137 122.591 122.820 -0.153 0.000 2.615 209 A HA 0.279 4.599 4.320 0.000 0.000 0.230 209 A C 1.278 178.711 177.584 -0.252 0.000 1.062 209 A CA 1.501 53.432 52.037 -0.176 0.000 0.758 209 A CB -0.805 18.115 19.000 -0.134 0.000 0.995 209 A HN 0.933 nan 8.150 nan 0.000 0.511 210 G N 0.662 109.290 108.800 -0.286 0.000 2.234 210 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 210 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 210 G C 1.158 175.544 174.900 -0.857 0.000 0.997 210 G CA 0.975 45.827 45.100 -0.413 0.000 0.623 210 G HN 0.973 nan 8.290 nan 0.000 0.514 211 R N 1.143 121.190 120.500 -0.756 0.000 2.127 211 R HA 0.122 4.462 4.340 0.000 0.000 0.217 211 R C 2.925 178.919 176.300 -0.511 0.000 1.074 211 R CA 1.882 57.395 56.100 -0.979 0.000 0.991 211 R CB -0.204 29.769 30.300 -0.545 0.000 0.895 211 R HN 0.614 nan 8.270 nan 0.000 0.450 212 S N 0.028 115.547 115.700 -0.301 0.000 2.428 212 S HA -0.045 4.425 4.470 0.000 0.000 0.230 212 S C 1.795 176.366 174.600 -0.049 0.000 1.014 212 S CA 0.250 58.374 58.200 -0.126 0.000 0.957 212 S CB -0.089 63.051 63.200 -0.100 0.000 0.784 212 S HN 0.202 nan 8.310 nan 0.000 0.499 213 R N 1.129 121.572 120.500 -0.094 0.000 2.073 213 R HA 0.055 4.395 4.340 0.000 0.000 0.234 213 R C 1.879 178.364 176.300 0.308 0.000 1.134 213 R CA 1.310 57.460 56.100 0.082 0.000 0.952 213 R CB -1.368 28.981 30.300 0.082 0.000 0.850 213 R HN 0.703 nan 8.270 nan 0.000 0.433 214 W N 1.034 122.358 121.300 0.040 0.000 2.374 214 W HA -0.243 4.417 4.660 -0.000 0.000 0.268 214 W C 0.816 177.376 176.519 0.068 0.000 1.199 214 W CA 0.043 57.425 57.345 0.062 0.000 1.154 214 W CB -0.006 29.473 29.460 0.033 0.000 1.135 214 W HN 0.117 nan 8.180 nan 0.000 0.580 215 L N -2.680 118.709 121.223 0.276 0.000 2.746 215 L HA 0.474 4.814 4.340 0.000 0.000 0.230 215 L C 0.836 177.790 176.870 0.140 0.000 1.034 215 L CA 0.521 55.472 54.840 0.184 0.000 0.922 215 L CB -0.625 41.523 42.059 0.148 0.000 1.496 215 L HN -0.240 nan 8.230 nan 0.000 0.498 216 G N -0.068 108.802 108.800 0.118 0.000 2.731 216 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 216 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 216 G C -1.079 173.878 174.900 0.094 0.000 1.424 216 G CA -0.679 44.484 45.100 0.106 0.000 1.029 216 G HN -0.006 nan 8.290 nan 0.000 0.518 217 R N 0.319 120.885 120.500 0.111 0.000 2.531 217 R HA -0.092 4.248 4.340 0.000 0.000 0.273 217 R C 0.745 177.088 176.300 0.071 0.000 0.974 217 R CA 0.498 56.665 56.100 0.112 0.000 1.088 217 R CB 0.277 30.675 30.300 0.163 0.000 0.880 217 R HN 0.694 nan 8.270 nan 0.000 0.426 218 K N 3.955 124.378 120.400 0.039 0.000 2.511 218 K HA -0.030 4.290 4.320 0.000 0.000 0.277 218 K C -2.478 174.045 176.600 -0.129 0.000 1.025 218 K CA -0.338 55.920 56.287 -0.048 0.000 1.112 218 K CB 0.052 32.526 32.500 -0.044 0.000 0.859 218 K HN 0.206 nan 8.250 nan 0.000 0.485 219 P HA -0.077 nan 4.420 nan 0.000 0.286 219 P C -0.584 176.250 177.300 -0.777 0.000 1.278 219 P CA -0.068 62.807 63.100 -0.375 0.000 0.785 219 P CB 0.038 31.607 31.700 -0.218 0.000 1.269 220 H N -1.147 117.477 119.070 -0.743 0.000 3.182 220 H HA -0.112 4.444 4.556 0.000 0.000 0.335 220 H C -0.167 174.861 175.328 -0.500 0.000 1.091 220 H CA 0.329 55.935 56.048 -0.737 0.000 1.313 220 H CB -0.500 29.078 29.762 -0.307 0.000 1.203 220 H HN 0.269 nan 8.280 nan 0.000 0.602 221 Q N 1.790 121.469 119.800 -0.201 0.000 2.337 221 Q HA 0.281 4.621 4.340 0.000 0.000 0.260 221 Q C -0.958 175.048 176.000 0.010 0.000 0.982 221 Q CA -0.512 55.265 55.803 -0.043 0.000 0.734 221 Q CB 0.924 29.740 28.738 0.131 0.000 1.272 221 Q HN 0.637 nan 8.270 nan 0.000 0.461 222 R N 1.919 122.416 120.500 -0.005 0.000 2.502 222 R HA 0.130 4.470 4.340 0.000 0.000 0.292 222 R C 1.136 177.402 176.300 -0.057 0.000 0.998 222 R CA 0.916 57.016 56.100 0.001 0.000 1.056 222 R CB 0.480 30.796 30.300 0.026 0.000 0.939 222 R HN 0.892 nan 8.270 nan 0.000 0.411 223 G N 0.775 109.488 108.800 -0.146 0.000 2.848 223 G HA2 -0.176 3.784 3.960 0.000 0.000 0.208 223 G HA3 -0.176 3.784 3.960 0.000 0.000 0.208 223 G C 1.106 176.009 174.900 0.005 0.000 1.152 223 G CA 0.379 45.297 45.100 -0.304 0.000 0.789 223 G HN 0.647 nan 8.290 nan 0.000 0.531 224 S N -0.751 114.987 115.700 0.065 0.000 2.558 224 S HA 0.456 4.926 4.470 0.000 0.000 0.217 224 S C 1.959 176.583 174.600 0.041 0.000 0.975 224 S CA 0.733 58.980 58.200 0.079 0.000 0.912 224 S CB 0.471 63.708 63.200 0.061 0.000 0.776 224 S HN 0.358 nan 8.310 nan 0.000 0.526 225 A N 0.761 123.593 122.820 0.020 0.000 2.197 225 A HA 0.539 4.859 4.320 0.000 0.000 0.210 225 A C 1.128 178.720 177.584 0.013 0.000 1.180 225 A CA -0.240 51.805 52.037 0.013 0.000 0.846 225 A CB -0.223 18.779 19.000 0.004 0.000 0.884 225 A HN 0.506 nan 8.150 nan 0.000 0.487 226 M N -0.075 119.530 119.600 0.008 0.000 1.774 226 M HA 0.211 4.691 4.480 0.000 0.000 0.176 226 M C -0.180 176.145 176.300 0.041 0.000 1.202 226 M CA 0.034 55.344 55.300 0.016 0.000 0.883 226 M CB -0.004 32.591 32.600 -0.009 0.000 1.104 226 M HN 0.128 nan 8.290 nan 0.000 0.482 227 N N -0.359 118.373 118.700 0.053 0.000 2.272 227 N HA 0.308 5.048 4.740 0.000 0.000 0.305 227 N C -2.204 173.354 175.510 0.079 0.000 1.103 227 N CA -1.368 51.717 53.050 0.059 0.000 0.791 227 N CB 1.714 40.227 38.487 0.043 0.000 1.356 227 N HN 0.123 nan 8.380 nan 0.000 0.486 228 P HA -0.244 nan 4.420 nan 0.000 0.218 228 P C 1.443 178.786 177.300 0.072 0.000 1.165 228 P CA 1.415 64.559 63.100 0.072 0.000 0.922 228 P CB 0.341 32.071 31.700 0.050 0.000 0.794 229 V N 0.412 120.360 119.914 0.055 0.000 2.220 229 V HA -0.333 3.787 4.120 0.000 0.000 0.250 229 V C 2.048 178.181 176.094 0.066 0.000 1.056 229 V CA 2.568 64.897 62.300 0.049 0.000 1.016 229 V CB -1.527 30.318 31.823 0.038 0.000 0.639 229 V HN 0.124 nan 8.190 nan 0.000 0.446 230 D N -0.805 119.639 120.400 0.073 0.000 2.126 230 D HA -0.140 4.500 4.640 0.000 0.000 0.190 230 D C 0.965 177.365 176.300 0.167 0.000 1.001 230 D CA 2.319 56.373 54.000 0.090 0.000 0.841 230 D CB -0.165 40.676 40.800 0.068 0.000 0.949 230 D HN 0.866 nan 8.370 nan 0.000 0.446 231 H N -3.066 116.025 119.070 0.035 0.000 3.114 231 H HA 0.130 4.686 4.556 -0.000 0.000 0.325 231 H C -2.401 172.961 175.328 0.057 0.000 1.206 231 H CA -1.049 55.018 56.048 0.031 0.000 1.316 231 H CB 1.533 31.304 29.762 0.015 0.000 1.981 231 H HN -0.321 nan 8.280 nan 0.000 0.527 232 P HA -0.281 nan 4.420 nan 0.000 0.229 232 P C 0.350 177.851 177.300 0.334 0.000 1.152 232 P CA 2.082 65.211 63.100 0.048 0.000 0.915 232 P CB -0.094 31.478 31.700 -0.214 0.000 0.784 233 H N -2.148 117.167 119.070 0.409 0.000 2.536 233 H HA 0.258 4.814 4.556 0.000 0.000 0.276 233 H C 1.415 176.842 175.328 0.165 0.000 1.019 233 H CA -0.522 55.689 56.048 0.271 0.000 1.159 233 H CB -0.001 29.944 29.762 0.305 0.000 1.373 233 H HN 0.170 nan 8.280 nan 0.000 0.584 234 G N -0.344 108.619 108.800 0.272 0.000 2.532 234 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 234 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 234 G C 0.343 175.299 174.900 0.094 0.000 1.349 234 G CA 0.046 45.233 45.100 0.144 0.000 1.038 234 G HN 0.463 nan 8.290 nan 0.000 0.518 235 G N -1.725 107.113 108.800 0.064 0.000 2.692 235 G HA2 0.463 4.423 3.960 0.000 0.000 0.248 235 G HA3 0.463 4.423 3.960 0.000 0.000 0.248 235 G C 0.715 175.636 174.900 0.035 0.000 1.340 235 G CA 0.646 45.773 45.100 0.045 0.000 0.896 235 G HN 2.842 nan 8.290 nan 0.000 0.570 236 G N -1.496 107.319 108.800 0.026 0.000 3.039 236 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 236 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 236 G C -0.158 174.751 174.900 0.014 0.000 1.066 236 G CA 0.872 45.982 45.100 0.017 0.000 0.774 236 G HN 1.630 nan 8.290 nan 0.000 0.591 237 E N 1.542 121.748 120.200 0.010 0.000 2.110 237 E HA 0.491 4.841 4.350 0.000 0.000 0.300 237 E C 1.304 177.908 176.600 0.007 0.000 1.278 237 E CA 0.833 57.238 56.400 0.009 0.000 1.365 237 E CB -0.688 29.017 29.700 0.007 0.000 1.283 237 E HN 1.673 nan 8.360 nan 0.000 0.490 238 G N 2.479 111.283 108.800 0.007 0.000 2.251 238 G HA2 -0.045 3.915 3.960 0.000 0.000 0.058 238 G HA3 -0.045 3.915 3.960 0.000 0.000 0.058 238 G C -1.002 173.901 174.900 0.005 0.000 0.922 238 G CA -0.937 44.166 45.100 0.005 0.000 1.133 238 G HN 0.260 nan 8.290 nan 0.000 0.410 239 R N 2.034 122.535 120.500 0.002 0.000 2.412 239 R HA 0.508 4.848 4.340 0.000 0.000 0.304 239 R C 0.338 176.635 176.300 -0.006 0.000 1.066 239 R CA 0.056 56.157 56.100 0.001 0.000 0.923 239 R CB 1.371 31.671 30.300 0.001 0.000 1.156 239 R HN 0.772 nan 8.270 nan 0.000 0.513 240 T N -1.144 113.405 114.554 -0.008 0.000 2.560 240 T HA 0.204 4.554 4.350 0.000 0.000 0.354 240 T C 1.176 175.847 174.700 -0.047 0.000 1.051 240 T CA 0.447 62.532 62.100 -0.025 0.000 1.032 240 T CB 0.500 69.353 68.868 -0.027 0.000 1.057 240 T HN 0.783 nan 8.240 nan 0.000 0.529 241 G N -1.485 107.266 108.800 -0.083 0.000 4.495 241 G HA2 0.490 4.450 3.960 0.000 0.000 0.223 241 G HA3 0.490 4.450 3.960 0.000 0.000 0.223 241 G C -0.242 174.595 174.900 -0.105 0.000 0.843 241 G CA 0.030 45.071 45.100 -0.098 0.000 1.235 241 G HN 1.007 nan 8.290 nan 0.000 0.745 242 A N -0.903 121.841 122.820 -0.126 0.000 2.284 242 A HA 0.923 5.243 4.320 0.000 0.000 0.317 242 A C 1.826 179.359 177.584 -0.085 0.000 1.120 242 A CA 0.441 52.430 52.037 -0.080 0.000 0.900 242 A CB 0.510 19.485 19.000 -0.042 0.000 1.319 242 A HN 1.883 nan 8.150 nan 0.000 0.494 243 G N -0.539 108.250 108.800 -0.019 0.000 3.015 243 G HA2 -0.374 3.586 3.960 0.000 0.000 0.232 243 G HA3 -0.374 3.586 3.960 0.000 0.000 0.232 243 G C 0.560 175.508 174.900 0.080 0.000 1.148 243 G CA 1.455 46.572 45.100 0.028 0.000 0.851 243 G HN 1.852 nan 8.290 nan 0.000 0.555 244 R N -1.697 118.873 120.500 0.115 0.000 2.381 244 R HA 0.122 4.462 4.340 0.000 0.000 0.314 244 R C 0.159 176.613 176.300 0.258 0.000 1.073 244 R CA 1.373 57.613 56.100 0.232 0.000 0.953 244 R CB -2.098 28.276 30.300 0.123 0.000 2.657 244 R HN 2.008 nan 8.270 nan 0.000 0.507 245 V N -1.300 118.820 119.914 0.343 0.000 3.226 245 V HA 0.975 5.095 4.120 0.000 0.000 0.304 245 V C -2.468 173.578 176.094 -0.079 0.000 1.336 245 V CA -2.114 60.250 62.300 0.106 0.000 1.066 245 V CB 3.133 34.989 31.823 0.056 0.000 1.087 245 V HN 0.405 nan 8.190 nan 0.000 0.451 246 P HA 0.371 nan 4.420 nan 0.000 0.287 246 P C 1.251 178.434 177.300 -0.195 0.000 1.296 246 P CA 0.479 63.545 63.100 -0.057 0.000 0.811 246 P CB 1.817 33.532 31.700 0.025 0.000 1.211 247 V N -1.816 118.093 119.914 -0.008 0.000 2.252 247 V HA -0.174 3.946 4.120 0.000 0.000 0.255 247 V C 0.990 176.987 176.094 -0.163 0.000 1.071 247 V CA 2.587 64.904 62.300 0.030 0.000 1.050 247 V CB -2.675 29.250 31.823 0.171 0.000 0.654 247 V HN 0.773 nan 8.190 nan 0.000 0.448 248 T N -0.748 113.771 114.554 -0.058 0.000 2.771 248 T HA 0.570 4.920 4.350 0.000 0.000 0.281 248 T C -2.405 172.300 174.700 0.009 0.000 0.982 248 T CA -2.026 60.062 62.100 -0.021 0.000 0.978 248 T CB 1.256 70.143 68.868 0.032 0.000 0.930 248 T HN 0.577 nan 8.240 nan 0.000 0.447 249 P HA -0.091 nan 4.420 nan 0.000 0.247 249 P C -0.506 176.864 177.300 0.117 0.000 1.141 249 P CA 0.247 63.359 63.100 0.019 0.000 0.858 249 P CB 0.054 31.742 31.700 -0.019 0.000 0.804 250 W N 4.138 125.415 121.300 -0.038 0.000 3.641 250 W HA 0.229 4.889 4.660 0.000 0.000 0.167 250 W C 0.011 176.526 176.519 -0.007 0.000 0.978 250 W CA 1.633 58.967 57.345 -0.019 0.000 1.440 250 W CB 0.562 30.012 29.460 -0.016 0.000 0.602 250 W HN 0.615 nan 8.180 nan 0.000 0.907 251 G N 2.696 111.686 108.800 0.317 0.000 2.697 251 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 251 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 251 G C -0.198 174.847 174.900 0.241 0.000 1.179 251 G CA -0.008 45.233 45.100 0.236 0.000 0.765 251 G HN 0.137 nan 8.290 nan 0.000 0.649 252 K N 0.734 121.223 120.400 0.149 0.000 2.386 252 K HA 0.363 4.683 4.320 0.000 0.000 0.237 252 K C -1.879 174.771 176.600 0.084 0.000 1.122 252 K CA 0.376 56.721 56.287 0.096 0.000 0.838 252 K CB -0.784 31.758 32.500 0.070 0.000 1.364 252 K HN 0.570 nan 8.250 nan 0.000 0.440 253 P HA -0.125 nan 4.420 nan 0.000 0.257 253 P C -0.576 176.764 177.300 0.067 0.000 1.153 253 P CA 1.357 64.494 63.100 0.061 0.000 0.762 253 P CB -0.260 31.474 31.700 0.057 0.000 0.743 254 T N -0.414 114.173 114.554 0.055 0.000 3.708 254 T HA -0.271 4.079 4.350 0.000 0.000 0.375 254 T C -0.024 174.726 174.700 0.083 0.000 0.763 254 T CA 1.075 63.210 62.100 0.058 0.000 1.915 254 T CB -2.045 66.852 68.868 0.048 0.000 1.783 254 T HN 0.682 nan 8.240 nan 0.000 0.734 255 K N 0.688 121.153 120.400 0.109 0.000 2.425 255 K HA 0.564 4.884 4.320 0.000 0.000 0.259 255 K C 0.919 177.606 176.600 0.145 0.000 0.978 255 K CA -0.359 56.039 56.287 0.185 0.000 0.883 255 K CB 1.294 33.987 32.500 0.323 0.000 1.110 255 K HN 0.499 nan 8.250 nan 0.000 0.436 256 G N 3.093 111.973 108.800 0.134 0.000 2.441 256 G HA2 0.155 4.115 3.960 0.000 0.000 0.243 256 G HA3 0.155 4.115 3.960 0.000 0.000 0.243 256 G C 0.496 175.432 174.900 0.059 0.000 1.281 256 G CA -0.291 44.854 45.100 0.075 0.000 0.854 256 G HN 0.659 nan 8.290 nan 0.000 0.560 257 L N 0.785 121.979 121.223 -0.048 0.000 2.526 257 L HA 0.264 4.604 4.340 0.000 0.000 0.210 257 L C 1.729 178.553 176.870 -0.076 0.000 1.048 257 L CA -0.143 54.607 54.840 -0.149 0.000 0.852 257 L CB -0.125 41.753 42.059 -0.302 0.000 1.128 257 L HN 0.531 nan 8.230 nan 0.000 0.482 258 K N 1.356 121.726 120.400 -0.050 0.000 2.584 258 K HA -0.077 4.243 4.320 0.000 0.000 0.277 258 K C 0.036 176.635 176.600 -0.002 0.000 0.960 258 K CA 0.801 57.071 56.287 -0.028 0.000 0.975 258 K CB 0.499 32.988 32.500 -0.018 0.000 0.885 258 K HN 0.204 nan 8.250 nan 0.000 0.515 259 T N 0.542 115.096 114.554 -0.001 0.000 2.804 259 T HA 0.384 4.734 4.350 0.000 0.000 0.272 259 T C -0.118 174.587 174.700 0.008 0.000 0.986 259 T CA -1.049 61.060 62.100 0.015 0.000 0.999 259 T CB 0.911 69.788 68.868 0.016 0.000 1.307 259 T HN 0.454 nan 8.240 nan 0.000 0.586 260 R N 2.008 122.515 120.500 0.011 0.000 2.248 260 R HA 0.386 4.726 4.340 0.000 0.000 0.337 260 R C 0.421 176.719 176.300 -0.003 0.000 1.106 260 R CA -0.172 55.930 56.100 0.003 0.000 0.959 260 R CB 0.208 30.511 30.300 0.006 0.000 1.075 260 R HN 0.802 nan 8.270 nan 0.000 0.480 261 R N 0.829 121.323 120.500 -0.010 0.000 3.145 261 R HA 0.421 4.761 4.340 0.000 0.000 0.253 261 R C 0.354 176.642 176.300 -0.020 0.000 1.289 261 R CA -0.938 55.155 56.100 -0.013 0.000 1.030 261 R CB 0.885 31.178 30.300 -0.011 0.000 1.387 261 R HN 0.030 nan 8.270 nan 0.000 0.466 262 K N 0.371 120.759 120.400 -0.020 0.000 1.980 262 K HA 0.087 4.407 4.320 0.000 0.000 0.208 262 K C 2.016 178.599 176.600 -0.028 0.000 1.043 262 K CA 0.902 57.174 56.287 -0.026 0.000 0.938 262 K CB -0.174 32.312 32.500 -0.023 0.000 0.724 262 K HN 0.299 nan 8.250 nan 0.000 0.438 263 R N 1.688 122.177 120.500 -0.018 0.000 2.153 263 R HA -0.189 4.151 4.340 0.000 0.000 0.252 263 R C 2.135 178.421 176.300 -0.024 0.000 1.158 263 R CA 1.291 57.384 56.100 -0.011 0.000 0.975 263 R CB -0.566 29.733 30.300 -0.003 0.000 0.871 263 R HN 0.114 nan 8.270 nan 0.000 0.450 264 K N 0.660 121.043 120.400 -0.028 0.000 2.117 264 K HA -0.211 4.109 4.320 0.000 0.000 0.215 264 K C 2.062 178.628 176.600 -0.056 0.000 1.053 264 K CA 2.654 58.918 56.287 -0.038 0.000 0.935 264 K CB -0.752 31.728 32.500 -0.033 0.000 0.719 264 K HN 0.508 nan 8.250 nan 0.000 0.460 265 T N -3.693 110.826 114.554 -0.058 0.000 2.937 265 T HA 0.021 4.371 4.350 0.000 0.000 0.260 265 T C 1.761 176.413 174.700 -0.079 0.000 1.051 265 T CA 1.012 63.067 62.100 -0.075 0.000 1.141 265 T CB -0.408 68.416 68.868 -0.073 0.000 0.879 265 T HN 0.109 nan 8.240 nan 0.000 0.459 266 S N 1.901 117.563 115.700 -0.064 0.000 3.048 266 S HA 0.132 4.602 4.470 0.000 0.000 0.254 266 S C -0.388 174.204 174.600 -0.012 0.000 1.084 266 S CA -0.447 57.723 58.200 -0.049 0.000 1.195 266 S CB -1.153 62.030 63.200 -0.029 0.000 0.870 266 S HN 0.547 nan 8.310 nan 0.000 0.483 267 D N 0.809 121.182 120.400 -0.046 0.000 2.934 267 D HA 0.346 4.986 4.640 0.000 0.000 0.230 267 D C -1.160 175.065 176.300 -0.125 0.000 1.204 267 D CA -0.521 53.450 54.000 -0.047 0.000 0.873 267 D CB 1.188 41.961 40.800 -0.045 0.000 1.645 267 D HN 0.061 nan 8.370 nan 0.000 0.502 268 R N 3.093 123.527 120.500 -0.109 0.000 2.473 268 R HA 0.352 4.692 4.340 0.000 0.000 0.303 268 R C -0.787 175.414 176.300 -0.165 0.000 1.002 268 R CA -0.741 55.163 56.100 -0.328 0.000 0.884 268 R CB -0.044 30.185 30.300 -0.118 0.000 1.173 268 R HN 0.516 nan 8.270 nan 0.000 0.464 269 F N 1.757 121.714 119.950 0.012 0.000 2.201 269 F HA -0.240 4.287 4.527 0.000 0.000 0.470 269 F C 1.299 177.105 175.800 0.010 0.000 1.227 269 F CA 0.074 58.081 58.000 0.011 0.000 1.522 269 F CB -1.613 37.394 39.000 0.011 0.000 2.383 269 F HN 0.570 nan 8.300 nan 0.000 0.741 270 I N -1.255 119.372 120.570 0.096 0.000 2.185 270 I HA 0.033 4.203 4.170 0.000 0.000 0.235 270 I C 1.130 177.296 176.117 0.081 0.000 1.069 270 I CA 0.088 61.427 61.300 0.065 0.000 1.354 270 I CB -0.668 37.348 38.000 0.027 0.000 1.093 270 I HN 0.063 nan 8.210 nan 0.000 0.411 271 V N 3.499 123.461 119.914 0.079 0.000 2.839 271 V HA -0.105 4.015 4.120 0.000 0.000 0.296 271 V C 0.852 176.989 176.094 0.071 0.000 1.239 271 V CA 1.138 63.480 62.300 0.070 0.000 1.349 271 V CB -1.895 29.974 31.823 0.077 0.000 0.852 271 V HN 0.996 nan 8.190 nan 0.000 0.504 272 T N 0.000 114.583 114.554 0.048 0.000 3.816 272 T HA 0.000 4.350 4.350 0.000 0.000 0.228 272 T CA 0.000 62.122 62.100 0.037 0.000 1.349 272 T CB 0.000 68.886 68.868 0.030 0.000 0.612 272 T HN 0.000 nan 8.240 nan 0.000 0.658