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 3m9d_1_C DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.593 174.600 -0.012 0.000 1.055 52 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 52 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 53 A N 2.190 125.008 122.820 -0.004 0.000 1.898 53 A HA 0.097 4.417 4.320 0.000 0.000 0.214 53 A C 1.949 179.538 177.584 0.007 0.000 1.183 53 A CA 1.194 53.212 52.037 -0.031 0.000 0.622 53 A CB -0.511 18.488 19.000 -0.000 0.000 0.824 53 A HN 0.308 nan 8.150 nan 0.000 0.444 54 R N 0.512 121.066 120.500 0.089 0.000 2.134 54 R HA -0.260 4.080 4.340 0.000 0.000 0.248 54 R C 1.389 177.739 176.300 0.082 0.000 1.143 54 R CA 2.536 58.711 56.100 0.124 0.000 0.957 54 R CB -0.899 29.444 30.300 0.072 0.000 0.867 54 R HN 0.505 nan 8.270 nan 0.000 0.441 55 D N -0.033 120.385 120.400 0.029 0.000 2.106 55 D HA -0.181 4.459 4.640 0.000 0.000 0.191 55 D C 1.996 178.296 176.300 0.000 0.000 0.997 55 D CA 1.865 55.873 54.000 0.012 0.000 0.834 55 D CB -0.284 40.515 40.800 -0.002 0.000 0.956 55 D HN 0.277 nan 8.370 nan 0.000 0.448 56 I N 0.330 120.872 120.570 -0.047 0.000 2.142 56 I HA -0.262 3.908 4.170 0.000 0.000 0.240 56 I C 2.320 178.414 176.117 -0.039 0.000 1.078 56 I CA 1.202 62.457 61.300 -0.076 0.000 1.343 56 I CB -0.458 37.454 38.000 -0.147 0.000 1.046 56 I HN 0.137 nan 8.210 nan 0.000 0.405 57 H N 0.448 119.518 119.070 -0.000 0.000 2.292 57 H HA -0.310 4.246 4.556 0.000 0.000 0.292 57 H C 2.240 177.568 175.328 -0.000 0.000 1.100 57 H CA 2.207 58.255 56.048 -0.000 0.000 1.238 57 H CB -0.598 29.164 29.762 -0.000 0.000 1.355 57 H HN 0.464 nan 8.280 nan 0.000 0.484 58 Q N 0.127 120.011 119.800 0.140 0.000 2.152 58 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 58 Q C 2.443 178.473 176.000 0.050 0.000 0.985 58 Q CA 1.370 57.217 55.803 0.073 0.000 0.863 58 Q CB 0.022 28.790 28.738 0.050 0.000 0.904 58 Q HN 0.407 nan 8.270 nan 0.000 0.422 59 L N -0.370 120.878 121.223 0.041 0.000 2.034 59 L HA -0.105 4.235 4.340 0.000 0.000 0.203 59 L C 2.287 179.174 176.870 0.030 0.000 1.074 59 L CA 1.088 55.943 54.840 0.025 0.000 0.748 59 L CB -0.503 41.563 42.059 0.011 0.000 0.905 59 L HN 0.175 nan 8.230 nan 0.000 0.439 60 E N 0.199 120.421 120.200 0.036 0.000 2.169 60 E HA -0.313 4.037 4.350 0.000 0.000 0.202 60 E C 2.058 178.686 176.600 0.048 0.000 1.016 60 E CA 1.488 57.914 56.400 0.043 0.000 0.817 60 E CB -0.111 29.627 29.700 0.063 0.000 0.736 60 E HN 0.525 nan 8.360 nan 0.000 0.462 61 A N 0.205 123.059 122.820 0.057 0.000 2.081 61 A HA -0.009 4.311 4.320 0.000 0.000 0.214 61 A C 1.942 179.540 177.584 0.024 0.000 1.158 61 A CA 0.369 52.429 52.037 0.039 0.000 0.724 61 A CB 0.010 19.032 19.000 0.036 0.000 0.826 61 A HN 0.027 nan 8.150 nan 0.000 0.463 62 R N -0.377 120.137 120.500 0.023 0.000 2.062 62 R HA 0.035 4.375 4.340 0.000 0.000 0.229 62 R C 1.894 178.202 176.300 0.013 0.000 1.128 62 R CA 1.258 57.367 56.100 0.015 0.000 0.960 62 R CB -0.370 29.938 30.300 0.014 0.000 0.855 62 R HN 0.541 nan 8.270 nan 0.000 0.432 63 I N 1.282 121.861 120.570 0.014 0.000 2.052 63 I HA -0.346 3.824 4.170 0.000 0.000 0.235 63 I C 1.611 177.734 176.117 0.011 0.000 1.046 63 I CA 1.562 62.869 61.300 0.011 0.000 1.308 63 I CB -0.415 37.592 38.000 0.011 0.000 1.031 63 I HN 0.135 nan 8.210 nan 0.000 0.395 64 D N -0.067 120.342 120.400 0.014 0.000 2.357 64 D HA -0.162 4.478 4.640 0.000 0.000 0.216 64 D C 1.994 178.299 176.300 0.010 0.000 0.973 64 D CA 1.119 55.127 54.000 0.013 0.000 0.912 64 D CB -0.084 40.727 40.800 0.017 0.000 0.900 64 D HN 0.151 nan 8.370 nan 0.000 0.501 65 S N -1.320 114.385 115.700 0.009 0.000 2.559 65 S HA 0.217 4.687 4.470 0.000 0.000 0.226 65 S C 1.551 176.154 174.600 0.005 0.000 1.000 65 S CA -0.324 57.880 58.200 0.006 0.000 0.948 65 S CB 0.392 63.595 63.200 0.006 0.000 0.870 65 S HN 0.085 nan 8.310 nan 0.000 0.497 66 L N 0.507 121.733 121.223 0.006 0.000 2.408 66 L HA 0.373 4.713 4.340 0.000 0.000 0.215 66 L C 2.587 179.460 176.870 0.004 0.000 1.081 66 L CA 0.817 55.660 54.840 0.005 0.000 0.840 66 L CB -0.349 41.713 42.059 0.005 0.000 1.002 66 L HN 0.307 nan 8.230 nan 0.000 0.468 67 A N 0.444 123.267 122.820 0.005 0.000 1.883 67 A HA -0.193 4.127 4.320 0.000 0.000 0.217 67 A C 2.374 179.960 177.584 0.004 0.000 1.186 67 A CA 2.026 54.066 52.037 0.004 0.000 0.624 67 A CB -0.669 18.334 19.000 0.005 0.000 0.822 67 A HN 0.360 nan 8.150 nan 0.000 0.444 68 A N -1.416 121.406 122.820 0.004 0.000 2.123 68 A HA 0.080 4.400 4.320 0.000 0.000 0.214 68 A C 2.136 179.721 177.584 0.002 0.000 1.152 68 A CA 1.014 53.053 52.037 0.003 0.000 0.728 68 A CB -0.357 18.645 19.000 0.003 0.000 0.814 68 A HN 0.506 nan 8.150 nan 0.000 0.464 69 R N -0.063 120.439 120.500 0.003 0.000 2.090 69 R HA -0.135 4.205 4.340 0.000 0.000 0.228 69 R C 2.038 178.339 176.300 0.002 0.000 1.110 69 R CA 1.405 57.507 56.100 0.002 0.000 0.973 69 R CB -0.305 29.996 30.300 0.002 0.000 0.869 69 R HN 0.645 nan 8.270 nan 0.000 0.440 70 N N -0.094 118.608 118.700 0.002 0.000 2.005 70 N HA -0.238 4.502 4.740 0.000 0.000 0.199 70 N C 1.716 177.227 175.510 0.002 0.000 1.054 70 N CA 2.381 55.432 53.050 0.002 0.000 0.864 70 N CB -0.370 38.118 38.487 0.002 0.000 1.063 70 N HN 0.030 nan 8.380 nan 0.000 0.428 71 S N -0.283 115.418 115.700 0.002 0.000 2.387 71 S HA -0.202 4.268 4.470 0.000 0.000 0.230 71 S C 1.836 176.437 174.600 0.001 0.000 1.035 71 S CA 1.550 59.751 58.200 0.002 0.000 1.014 71 S CB -0.414 62.787 63.200 0.002 0.000 0.836 71 S HN 0.408 nan 8.310 nan 0.000 0.466 72 K N 0.185 120.586 120.400 0.001 0.000 2.057 72 K HA -0.023 4.297 4.320 0.000 0.000 0.207 72 K C 2.076 178.676 176.600 0.001 0.000 1.049 72 K CA 1.495 57.783 56.287 0.001 0.000 0.931 72 K CB -0.228 32.272 32.500 0.001 0.000 0.714 72 K HN 0.408 nan 8.250 nan 0.000 0.440 73 L N 0.368 121.592 121.223 0.001 0.000 2.109 73 L HA -0.173 4.167 4.340 0.000 0.000 0.207 73 L C 2.565 179.435 176.870 0.001 0.000 1.086 73 L CA 0.413 55.254 54.840 0.001 0.000 0.760 73 L CB -0.384 41.675 42.059 0.001 0.000 0.910 73 L HN 0.259 nan 8.230 nan 0.000 0.437 74 M N 0.058 119.658 119.600 0.001 0.000 2.800 74 M HA -0.346 4.134 4.480 0.000 0.000 0.271 74 M C 2.271 178.571 176.300 0.001 0.000 1.059 74 M CA 2.007 57.308 55.300 0.001 0.000 1.071 74 M CB -1.176 31.424 32.600 0.001 0.000 1.227 74 M HN 0.285 nan 8.290 nan 0.000 0.505 75 E N -0.366 119.835 120.200 0.001 0.000 2.070 75 E HA -0.209 4.141 4.350 0.000 0.000 0.197 75 E C 1.579 178.179 176.600 0.000 0.000 1.004 75 E CA 2.314 58.715 56.400 0.001 0.000 0.805 75 E CB -0.038 29.663 29.700 0.001 0.000 0.744 75 E HN 0.700 nan 8.360 nan 0.000 0.451 76 T N -0.359 114.195 114.554 0.000 0.000 3.098 76 T HA -0.067 4.283 4.350 0.000 0.000 0.266 76 T C 1.696 176.396 174.700 0.000 0.000 1.145 76 T CA 0.400 62.500 62.100 0.000 0.000 1.092 76 T CB 0.185 69.054 68.868 0.000 0.000 0.908 76 T HN 0.110 nan 8.240 nan 0.000 0.526 77 L N 0.249 121.472 121.223 0.000 0.000 2.357 77 L HA 0.352 4.692 4.340 0.000 0.000 0.211 77 L C 2.234 179.104 176.870 0.000 0.000 1.075 77 L CA 1.196 56.036 54.840 0.000 0.000 0.830 77 L CB -0.597 41.462 42.059 0.000 0.000 0.996 77 L HN 0.220 nan 8.230 nan 0.000 0.467 78 K N 0.480 120.880 120.400 0.000 0.000 1.991 78 K HA -0.265 4.055 4.320 0.000 0.000 0.212 78 K C 1.792 178.392 176.600 0.000 0.000 1.049 78 K CA 1.772 58.059 56.287 0.000 0.000 0.932 78 K CB -0.274 32.226 32.500 0.000 0.000 0.717 78 K HN 0.267 nan 8.250 nan 0.000 0.441 79 E N -0.156 120.044 120.200 0.000 0.000 2.333 79 E HA -0.186 4.164 4.350 0.000 0.000 0.200 79 E C 1.049 177.649 176.600 0.000 0.000 1.010 79 E CA 0.983 57.383 56.400 0.000 0.000 0.841 79 E CB -0.002 29.698 29.700 0.000 0.000 0.757 79 E HN 0.461 nan 8.360 nan 0.000 0.508 80 A N 0.006 122.826 122.820 0.000 0.000 2.308 80 A HA 0.122 4.442 4.320 0.000 0.000 0.217 80 A C 1.842 179.426 177.584 0.000 0.000 1.216 80 A CA -0.178 51.859 52.037 0.000 0.000 0.864 80 A CB 0.117 19.117 19.000 0.000 0.000 0.902 80 A HN 0.063 nan 8.150 nan 0.000 0.499 81 R N -0.268 120.232 120.500 0.000 0.000 2.090 81 R HA -0.061 4.279 4.340 0.000 0.000 0.219 81 R C 2.353 178.653 176.300 0.000 0.000 1.100 81 R CA 1.111 57.211 56.100 0.000 0.000 0.991 81 R CB -0.223 30.077 30.300 0.000 0.000 0.893 81 R HN 0.782 nan 8.270 nan 0.000 0.443 82 Q N 0.872 120.672 119.800 0.000 0.000 2.364 82 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 82 Q C 1.261 177.261 176.000 -0.000 0.000 0.977 82 Q CA 1.503 57.306 55.803 -0.000 0.000 0.885 82 Q CB 0.125 28.863 28.738 -0.000 0.000 0.941 82 Q HN 0.441 nan 8.270 nan 0.000 0.464 83 Q N -0.446 119.354 119.800 -0.000 0.000 2.349 83 Q HA 0.141 4.481 4.340 0.000 0.000 0.209 83 Q C 1.702 177.702 176.000 -0.000 0.000 0.920 83 Q CA 0.089 55.892 55.803 -0.000 0.000 0.901 83 Q CB 0.434 29.172 28.738 -0.000 0.000 1.021 83 Q HN 0.303 nan 8.270 nan 0.000 0.519 84 L N 1.064 122.287 121.223 -0.000 0.000 2.592 84 L HA 0.086 4.426 4.340 0.000 0.000 0.227 84 L C 1.150 178.020 176.870 -0.000 0.000 1.127 84 L CA 0.480 55.320 54.840 -0.000 0.000 0.884 84 L CB 0.067 42.126 42.059 -0.000 0.000 1.065 84 L HN 0.282 nan 8.230 nan 0.000 0.457 85 L N -0.780 120.443 121.223 -0.000 0.000 2.488 85 L HA 0.171 4.511 4.340 0.000 0.000 0.186 85 L C 2.496 179.366 176.870 0.000 0.000 1.124 85 L CA 1.217 56.057 54.840 -0.000 0.000 0.838 85 L CB -0.931 41.128 42.059 -0.000 0.000 1.107 85 L HN 0.171 nan 8.230 nan 0.000 0.494 86 A N -0.006 122.814 122.820 0.000 0.000 2.076 86 A HA -0.199 4.121 4.320 0.000 0.000 0.220 86 A C 2.059 179.643 177.584 0.000 0.000 1.160 86 A CA 1.255 53.292 52.037 0.000 0.000 0.653 86 A CB -0.563 18.437 19.000 0.000 0.000 0.801 86 A HN 0.386 nan 8.150 nan 0.000 0.455 87 L N -0.653 120.570 121.223 0.000 0.000 2.179 87 L HA -0.031 4.309 4.340 0.000 0.000 0.208 87 L C 2.367 179.237 176.870 0.000 0.000 1.096 87 L CA 1.937 56.777 54.840 -0.000 0.000 0.779 87 L CB -0.803 41.256 42.059 -0.000 0.000 0.922 87 L HN 0.576 nan 8.230 nan 0.000 0.443 88 R N 0.677 121.177 120.500 0.000 0.000 2.061 88 R HA -0.212 4.128 4.340 0.000 0.000 0.230 88 R C 2.184 178.484 176.300 0.000 0.000 1.140 88 R CA 1.887 57.987 56.100 0.000 0.000 0.940 88 R CB -0.327 29.974 30.300 0.000 0.000 0.839 88 R HN 0.552 nan 8.270 nan 0.000 0.429 89 E N 0.341 120.542 120.200 0.000 0.000 2.333 89 E HA -0.209 4.141 4.350 0.000 0.000 0.198 89 E C 0.919 177.520 176.600 0.001 0.000 1.007 89 E CA 1.280 57.680 56.400 0.000 0.000 0.845 89 E CB -0.052 29.648 29.700 0.000 0.000 0.766 89 E HN 0.547 nan 8.360 nan 0.000 0.507 90 E N 0.201 120.402 120.200 0.001 0.000 2.502 90 E HA -0.009 4.341 4.350 0.000 0.000 0.194 90 E C 1.346 177.947 176.600 0.001 0.000 1.062 90 E CA 0.243 56.644 56.400 0.001 0.000 0.867 90 E CB 0.730 30.431 29.700 0.001 0.000 0.888 90 E HN 0.188 nan 8.360 nan 0.000 0.510 91 V N 0.587 120.502 119.914 0.001 0.000 3.570 91 V HA -0.051 4.069 4.120 0.000 0.000 0.257 91 V C 1.346 177.440 176.094 0.001 0.000 1.272 91 V CA 0.575 62.876 62.300 0.001 0.000 1.079 91 V CB 0.404 32.227 31.823 0.000 0.000 0.829 91 V HN 0.105 nan 8.190 nan 0.000 0.454 92 D N 0.442 120.842 120.400 0.001 0.000 2.234 92 D HA -0.093 4.547 4.640 0.000 0.000 0.205 92 D C 2.185 178.486 176.300 0.002 0.000 0.962 92 D CA 0.769 54.770 54.000 0.001 0.000 0.855 92 D CB 0.144 40.945 40.800 0.001 0.000 0.951 92 D HN 0.292 nan 8.370 nan 0.000 0.500 93 R N 0.565 121.066 120.500 0.002 0.000 2.119 93 R HA 0.048 4.388 4.340 0.000 0.000 0.222 93 R C 1.876 178.178 176.300 0.004 0.000 1.088 93 R CA 0.347 56.449 56.100 0.003 0.000 0.984 93 R CB -0.019 30.283 30.300 0.003 0.000 0.884 93 R HN 0.129 nan 8.270 nan 0.000 0.447 94 L N -0.054 121.170 121.223 0.003 0.000 2.675 94 L HA 0.115 4.455 4.340 0.000 0.000 0.239 94 L C 1.666 178.537 176.870 0.003 0.000 1.151 94 L CA 0.387 55.228 54.840 0.003 0.000 0.905 94 L CB 0.232 42.292 42.059 0.002 0.000 1.057 94 L HN 0.376 nan 8.230 nan 0.000 0.435 95 G N -0.365 108.436 108.800 0.003 0.000 2.727 95 G HA2 -0.025 3.935 3.960 0.000 0.000 0.203 95 G HA3 -0.025 3.935 3.960 0.000 0.000 0.203 95 G C 0.577 175.479 174.900 0.003 0.000 1.117 95 G CA -0.230 44.871 45.100 0.003 0.000 0.817 95 G HN 0.468 nan 8.290 nan 0.000 0.553 96 Q N 2.119 121.921 119.800 0.004 0.000 2.263 96 Q HA 0.311 4.651 4.340 0.000 0.000 0.289 96 Q C -2.314 173.690 176.000 0.007 0.000 1.061 96 Q CA -1.352 54.453 55.803 0.005 0.000 0.927 96 Q CB 0.227 28.968 28.738 0.004 0.000 1.154 96 Q HN 0.096 nan 8.270 nan 0.000 0.378 97 P HA 0.077 nan 4.420 nan 0.000 0.269 97 P C -2.225 175.083 177.300 0.015 0.000 1.217 97 P CA -0.765 62.341 63.100 0.010 0.000 0.783 97 P CB -0.391 31.315 31.700 0.009 0.000 0.898 98 P HA 0.196 nan 4.420 nan 0.000 0.279 98 P C -0.765 176.558 177.300 0.038 0.000 1.276 98 P CA -0.309 62.808 63.100 0.027 0.000 0.801 98 P CB 0.663 32.377 31.700 0.023 0.000 1.127 99 S N -1.232 114.505 115.700 0.062 0.000 2.578 99 S HA 0.707 5.177 4.470 0.000 0.000 0.301 99 S C 0.203 174.882 174.600 0.132 0.000 1.091 99 S CA -0.672 57.579 58.200 0.084 0.000 1.032 99 S CB 1.617 64.875 63.200 0.096 0.000 1.064 99 S HN 0.713 nan 8.310 nan 0.000 0.508 100 G N 0.230 109.102 108.800 0.121 0.000 2.400 100 G HA2 0.616 4.576 3.960 0.000 0.000 0.333 100 G HA3 0.616 4.576 3.960 0.000 0.000 0.333 100 G C -1.528 173.505 174.900 0.222 0.000 1.143 100 G CA -0.551 44.645 45.100 0.161 0.000 0.914 100 G HN 0.611 nan 8.290 nan 0.000 0.480 101 Y N -0.198 120.108 120.300 0.010 0.000 2.487 101 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 101 Y C 0.841 176.761 175.900 0.032 0.000 1.076 101 Y CA -0.108 57.998 58.100 0.010 0.000 1.115 101 Y CB 2.842 41.303 38.460 0.001 0.000 1.235 101 Y HN 0.881 nan 8.280 nan 0.000 0.468 102 G N 0.132 109.023 108.800 0.151 0.000 2.506 102 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 102 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 102 G C -2.358 172.613 174.900 0.119 0.000 1.425 102 G CA -0.789 44.401 45.100 0.149 0.000 0.788 102 G HN 0.429 nan 8.290 nan 0.000 0.490 103 V N 0.541 120.557 119.914 0.170 0.000 2.459 103 V HA 0.576 4.696 4.120 0.000 0.000 0.295 103 V C 0.098 176.257 176.094 0.107 0.000 1.029 103 V CA -0.765 61.620 62.300 0.141 0.000 0.874 103 V CB 1.318 33.273 31.823 0.221 0.000 0.985 103 V HN 0.885 nan 8.190 nan 0.000 0.438 104 L N 4.866 126.077 121.223 -0.020 0.000 2.315 104 L HA 0.381 4.721 4.340 0.000 0.000 0.283 104 L C 0.562 177.376 176.870 -0.092 0.000 1.089 104 L CA 0.484 55.291 54.840 -0.055 0.000 0.833 104 L CB 0.586 42.578 42.059 -0.111 0.000 1.170 104 L HN 0.522 nan 8.230 nan 0.000 0.442 105 L N 5.250 126.485 121.223 0.020 0.000 1.971 105 L HA 0.376 4.716 4.340 0.000 0.000 0.208 105 L C 1.104 177.885 176.870 -0.148 0.000 1.083 105 L CA 1.972 56.840 54.840 0.047 0.000 0.753 105 L CB -0.661 41.371 42.059 -0.045 0.000 0.893 105 L HN 0.895 nan 8.230 nan 0.000 0.436 106 A N -2.330 120.397 122.820 -0.155 0.000 2.552 106 A HA 0.658 4.978 4.320 0.000 0.000 0.288 106 A C -0.858 176.703 177.584 -0.037 0.000 1.193 106 A CA -0.198 51.761 52.037 -0.129 0.000 0.713 106 A CB 0.593 19.489 19.000 -0.173 0.000 1.305 106 A HN 0.168 nan 8.150 nan 0.000 0.424 107 T N -0.117 114.421 114.554 -0.025 0.000 2.806 107 T HA 0.511 4.861 4.350 0.000 0.000 0.290 107 T C 0.068 174.791 174.700 0.039 0.000 0.966 107 T CA -0.220 61.885 62.100 0.008 0.000 1.060 107 T CB 0.456 69.317 68.868 -0.012 0.000 0.927 107 T HN 0.557 nan 8.240 nan 0.000 0.485 108 H N 1.657 120.720 119.070 -0.012 0.000 2.490 108 H HA 0.144 4.700 4.556 0.000 0.000 0.354 108 H C 0.750 176.076 175.328 -0.002 0.000 1.365 108 H CA -0.239 55.809 56.048 -0.001 0.000 1.413 108 H CB 1.262 31.026 29.762 0.003 0.000 1.631 108 H HN 0.848 nan 8.280 nan 0.000 0.607 109 D N -0.454 119.982 120.400 0.059 0.000 2.349 109 D HA -0.023 4.617 4.640 0.000 0.000 0.214 109 D C -0.178 176.146 176.300 0.041 0.000 1.063 109 D CA 0.002 54.014 54.000 0.020 0.000 0.847 109 D CB 0.362 41.152 40.800 -0.016 0.000 0.933 109 D HN 0.322 nan 8.370 nan 0.000 0.513 110 D N 1.184 121.623 120.400 0.066 0.000 2.261 110 D HA 0.059 4.699 4.640 0.000 0.000 0.289 110 D C 0.105 176.423 176.300 0.029 0.000 1.162 110 D CA -0.119 53.905 54.000 0.041 0.000 1.089 110 D CB -0.107 40.717 40.800 0.040 0.000 1.162 110 D HN -0.163 nan 8.370 nan 0.000 0.521 111 D N -0.365 120.047 120.400 0.020 0.000 2.895 111 D HA 0.168 4.808 4.640 0.000 0.000 0.258 111 D C -0.524 175.783 176.300 0.012 0.000 1.311 111 D CA -0.039 53.968 54.000 0.011 0.000 0.843 111 D CB -0.246 40.556 40.800 0.003 0.000 1.055 111 D HN 0.172 nan 8.370 nan 0.000 0.486 112 T N -1.993 112.578 114.554 0.027 0.000 2.823 112 T HA 0.688 5.038 4.350 0.000 0.000 0.279 112 T C -0.048 174.674 174.700 0.036 0.000 0.998 112 T CA -0.788 61.325 62.100 0.022 0.000 0.994 112 T CB 1.829 70.706 68.868 0.014 0.000 0.960 112 T HN -0.118 nan 8.240 nan 0.000 0.448 113 V N -0.287 119.635 119.914 0.012 0.000 2.925 113 V HA 0.636 4.756 4.120 0.000 0.000 0.311 113 V C -1.187 174.907 176.094 0.001 0.000 1.104 113 V CA -1.204 61.103 62.300 0.012 0.000 0.954 113 V CB 1.956 33.774 31.823 -0.007 0.000 1.022 113 V HN 0.821 nan 8.190 nan 0.000 0.427 114 D N 2.604 123.007 120.400 0.006 0.000 2.313 114 D HA 0.599 5.239 4.640 0.000 0.000 0.239 114 D C -0.166 176.142 176.300 0.012 0.000 1.142 114 D CA 0.220 54.223 54.000 0.004 0.000 0.847 114 D CB 1.550 42.358 40.800 0.012 0.000 1.082 114 D HN 0.729 nan 8.370 nan 0.000 0.480 115 V N 0.454 120.382 119.914 0.023 0.000 2.823 115 V HA 0.530 4.650 4.120 0.000 0.000 0.312 115 V C -0.325 175.829 176.094 0.101 0.000 1.072 115 V CA -1.227 61.113 62.300 0.067 0.000 0.937 115 V CB 1.614 33.463 31.823 0.043 0.000 1.013 115 V HN 0.259 nan 8.190 nan 0.000 0.430 116 F N 1.426 121.405 119.950 0.048 0.000 2.375 116 F HA 0.656 5.183 4.527 0.000 0.000 0.333 116 F C 1.103 176.937 175.800 0.057 0.000 1.104 116 F CA 1.025 59.064 58.000 0.066 0.000 1.149 116 F CB 2.203 41.265 39.000 0.103 0.000 1.190 116 F HN 0.824 nan 8.300 nan 0.000 0.533 117 T N 0.154 114.858 114.554 0.251 0.000 3.498 117 T HA 0.129 4.479 4.350 0.000 0.000 0.159 117 T C -0.602 174.211 174.700 0.189 0.000 0.832 117 T CA -0.048 62.171 62.100 0.199 0.000 0.896 117 T CB -0.147 68.780 68.868 0.098 0.000 1.098 117 T HN 0.313 nan 8.240 nan 0.000 0.281 118 S N 1.365 117.125 115.700 0.101 0.000 2.466 118 S HA 0.504 4.974 4.470 0.000 0.000 0.313 118 S C 1.148 175.791 174.600 0.072 0.000 1.078 118 S CA 0.117 58.370 58.200 0.088 0.000 1.115 118 S CB 0.452 63.681 63.200 0.048 0.000 1.006 118 S HN 1.060 nan 8.310 nan 0.000 0.487 119 G N 3.194 112.090 108.800 0.161 0.000 2.366 119 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 119 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 119 G C 0.342 175.222 174.900 -0.035 0.000 0.986 119 G CA 1.311 46.512 45.100 0.169 0.000 0.632 119 G HN 0.763 nan 8.290 nan 0.000 0.555 120 R N -1.061 119.242 120.500 -0.328 0.000 3.176 120 R HA 0.788 5.128 4.340 0.000 0.000 0.247 120 R C -0.807 174.957 176.300 -0.894 0.000 1.382 120 R CA -0.779 54.938 56.100 -0.640 0.000 1.040 120 R CB 0.826 30.962 30.300 -0.273 0.000 1.426 120 R HN 0.108 nan 8.270 nan 0.000 0.485 121 K N 1.205 121.285 120.400 -0.533 0.000 2.394 121 K HA 0.432 4.752 4.320 0.000 0.000 0.260 121 K C -1.311 175.185 176.600 -0.172 0.000 0.967 121 K CA -0.483 55.595 56.287 -0.348 0.000 0.855 121 K CB 1.123 33.490 32.500 -0.222 0.000 1.101 121 K HN 0.602 nan 8.250 nan 0.000 0.433 122 M N 1.910 121.442 119.600 -0.114 0.000 2.531 122 M HA 0.521 5.001 4.480 0.000 0.000 0.286 122 M C -0.775 175.499 176.300 -0.043 0.000 1.232 122 M CA -1.007 54.251 55.300 -0.069 0.000 0.877 122 M CB 2.374 34.936 32.600 -0.063 0.000 1.726 122 M HN 0.211 nan 8.290 nan 0.000 0.463 123 R N 2.103 122.578 120.500 -0.043 0.000 2.407 123 R HA 0.886 5.226 4.340 0.000 0.000 0.303 123 R C -1.196 175.085 176.300 -0.032 0.000 0.981 123 R CA -0.581 55.496 56.100 -0.038 0.000 0.905 123 R CB 1.307 31.572 30.300 -0.058 0.000 1.099 123 R HN 0.820 nan 8.270 nan 0.000 0.459 124 L N -1.456 119.753 121.223 -0.024 0.000 2.491 124 L HA 0.670 5.010 4.340 0.000 0.000 0.254 124 L C -0.393 176.467 176.870 -0.017 0.000 1.048 124 L CA -1.225 53.603 54.840 -0.020 0.000 0.855 124 L CB 1.927 43.975 42.059 -0.018 0.000 1.466 124 L HN 0.497 nan 8.230 nan 0.000 0.409 125 T N -1.998 112.547 114.554 -0.015 0.000 2.882 125 T HA 0.447 4.797 4.350 0.000 0.000 0.287 125 T C -0.185 174.506 174.700 -0.015 0.000 1.014 125 T CA -0.443 61.650 62.100 -0.013 0.000 1.049 125 T CB 1.193 70.055 68.868 -0.011 0.000 1.001 125 T HN 0.620 nan 8.240 nan 0.000 0.525 126 C N 2.385 121.676 119.300 -0.014 0.000 2.281 126 C HA 0.616 5.076 4.460 0.000 0.000 0.325 126 C C 1.170 176.150 174.990 -0.016 0.000 1.282 126 C CA -0.544 58.463 59.018 -0.018 0.000 1.640 126 C CB 0.375 28.104 27.740 -0.018 0.000 2.288 126 C HN 1.064 nan 8.230 nan 0.000 0.507 127 S N 4.323 120.011 115.700 -0.019 0.000 2.563 127 S HA 0.087 4.557 4.470 0.000 0.000 0.284 127 S C -1.001 173.589 174.600 -0.016 0.000 1.331 127 S CA -0.530 57.660 58.200 -0.017 0.000 1.047 127 S CB 0.644 63.833 63.200 -0.019 0.000 0.859 127 S HN 0.616 nan 8.310 nan 0.000 0.514 128 P HA -0.248 nan 4.420 nan 0.000 0.216 128 P C 1.272 178.563 177.300 -0.015 0.000 1.167 128 P CA 1.773 64.866 63.100 -0.012 0.000 0.933 128 P CB -0.398 31.296 31.700 -0.010 0.000 0.793 129 N N 0.302 118.993 118.700 -0.016 0.000 2.493 129 N HA -0.153 4.587 4.740 0.000 0.000 0.191 129 N C 0.347 175.843 175.510 -0.023 0.000 1.041 129 N CA 1.076 54.115 53.050 -0.018 0.000 0.904 129 N CB -1.245 37.231 38.487 -0.018 0.000 0.948 129 N HN 0.242 nan 8.380 nan 0.000 0.446 130 I N -1.354 119.201 120.570 -0.025 0.000 2.525 130 I HA 0.322 4.492 4.170 0.000 0.000 0.301 130 I C -0.768 175.333 176.117 -0.026 0.000 0.992 130 I CA -1.928 59.354 61.300 -0.030 0.000 1.162 130 I CB 0.588 38.564 38.000 -0.040 0.000 1.332 130 I HN -0.285 nan 8.210 nan 0.000 0.458 131 D N 4.226 124.610 120.400 -0.027 0.000 2.660 131 D HA 0.121 4.761 4.640 0.000 0.000 0.253 131 D C 1.329 177.617 176.300 -0.020 0.000 1.256 131 D CA 0.775 54.762 54.000 -0.022 0.000 0.914 131 D CB 0.418 41.203 40.800 -0.025 0.000 1.137 131 D HN 0.811 nan 8.370 nan 0.000 0.542 132 A N 3.470 126.282 122.820 -0.014 0.000 1.894 132 A HA -0.180 4.140 4.320 0.000 0.000 0.220 132 A C 1.864 179.441 177.584 -0.011 0.000 1.237 132 A CA 2.626 54.657 52.037 -0.010 0.000 0.660 132 A CB -0.418 18.578 19.000 -0.006 0.000 0.835 132 A HN 0.721 nan 8.150 nan 0.000 0.461 133 A N -1.987 120.826 122.820 -0.011 0.000 2.653 133 A HA 0.424 4.744 4.320 0.000 0.000 0.248 133 A C 1.068 178.645 177.584 -0.012 0.000 1.211 133 A CA 0.889 52.919 52.037 -0.011 0.000 0.991 133 A CB -0.111 18.885 19.000 -0.006 0.000 1.252 133 A HN 0.909 nan 8.150 nan 0.000 0.593 134 S N 1.268 116.961 115.700 -0.013 0.000 2.815 134 S HA 0.485 4.955 4.470 0.000 0.000 0.254 134 S C 0.073 174.661 174.600 -0.020 0.000 1.197 134 S CA -0.394 57.799 58.200 -0.011 0.000 1.216 134 S CB -1.296 61.899 63.200 -0.008 0.000 0.871 134 S HN 0.704 nan 8.310 nan 0.000 0.473 135 L N -1.818 119.389 121.223 -0.027 0.000 2.349 135 L HA 0.791 5.131 4.340 0.000 0.000 0.278 135 L C -0.762 176.086 176.870 -0.038 0.000 0.996 135 L CA -1.248 53.566 54.840 -0.044 0.000 0.825 135 L CB 1.134 43.156 42.059 -0.062 0.000 1.243 135 L HN -0.254 nan 8.230 nan 0.000 0.412 136 K N 2.328 122.714 120.400 -0.023 0.000 2.219 136 K HA 0.259 4.579 4.320 0.000 0.000 0.258 136 K C -0.239 176.350 176.600 -0.018 0.000 1.008 136 K CA -0.360 55.936 56.287 0.014 0.000 0.928 136 K CB 0.475 33.029 32.500 0.090 0.000 0.983 136 K HN 0.439 nan 8.250 nan 0.000 0.484 137 K N 1.582 121.969 120.400 -0.022 0.000 2.361 137 K HA 0.071 4.391 4.320 0.000 0.000 0.283 137 K C 0.272 176.696 176.600 -0.293 0.000 1.078 137 K CA 0.756 56.976 56.287 -0.112 0.000 1.041 137 K CB -0.365 32.123 32.500 -0.019 0.000 0.932 137 K HN 0.870 nan 8.250 nan 0.000 0.462 138 G N 2.977 111.492 108.800 -0.475 0.000 2.452 138 G HA2 -0.245 3.715 3.960 0.000 0.000 0.275 138 G HA3 -0.245 3.715 3.960 0.000 0.000 0.275 138 G C -0.164 174.533 174.900 -0.337 0.000 1.131 138 G CA 0.013 44.601 45.100 -0.852 0.000 1.031 138 G HN 0.680 nan 8.290 nan 0.000 0.511 139 Q N -0.609 119.071 119.800 -0.200 0.000 2.240 139 Q HA 0.777 5.117 4.340 0.000 0.000 0.260 139 Q C 0.220 176.130 176.000 -0.151 0.000 1.018 139 Q CA -0.631 55.009 55.803 -0.270 0.000 0.898 139 Q CB 0.835 29.223 28.738 -0.584 0.000 1.301 139 Q HN 0.251 nan 8.270 nan 0.000 0.469 140 T N 0.683 115.154 114.554 -0.140 0.000 2.870 140 T HA 0.382 4.732 4.350 0.000 0.000 0.300 140 T C 0.300 174.897 174.700 -0.173 0.000 0.989 140 T CA -0.541 61.518 62.100 -0.068 0.000 1.139 140 T CB 0.659 69.517 68.868 -0.017 0.000 0.920 140 T HN 0.578 nan 8.240 nan 0.000 0.537 141 V N 1.053 120.867 119.914 -0.168 0.000 3.119 141 V HA 0.854 4.974 4.120 0.000 0.000 0.311 141 V C -0.853 175.053 176.094 -0.313 0.000 1.259 141 V CA -1.542 60.622 62.300 -0.226 0.000 1.067 141 V CB 2.280 34.015 31.823 -0.147 0.000 1.123 141 V HN 0.894 nan 8.190 nan 0.000 0.463 142 R N -0.123 120.212 120.500 -0.276 0.000 2.771 142 R HA 0.860 5.200 4.340 0.000 0.000 0.274 142 R C -1.925 174.297 176.300 -0.130 0.000 0.987 142 R CA -0.732 55.190 56.100 -0.296 0.000 0.908 142 R CB 2.077 32.145 30.300 -0.387 0.000 1.213 142 R HN 0.865 nan 8.270 nan 0.000 0.468 143 L N 2.724 123.909 121.223 -0.064 0.000 2.409 143 L HA 0.491 4.831 4.340 0.000 0.000 0.262 143 L C -0.071 176.798 176.870 -0.001 0.000 0.992 143 L CA -1.261 53.565 54.840 -0.023 0.000 0.817 143 L CB 1.837 43.895 42.059 -0.001 0.000 1.350 143 L HN 0.744 nan 8.230 nan 0.000 0.411 144 N N 0.638 119.335 118.700 -0.004 0.000 2.386 144 N HA 0.051 4.791 4.740 0.000 0.000 0.291 144 N C 0.680 176.197 175.510 0.012 0.000 1.309 144 N CA -0.161 52.892 53.050 0.005 0.000 0.948 144 N CB 0.250 38.736 38.487 -0.002 0.000 1.083 144 N HN 0.799 nan 8.380 nan 0.000 0.527 145 E N -0.193 120.013 120.200 0.010 0.000 1.983 145 E HA -0.155 4.195 4.350 0.000 0.000 0.208 145 E C 1.031 177.634 176.600 0.006 0.000 1.006 145 E CA 1.688 58.094 56.400 0.010 0.000 0.872 145 E CB -0.655 29.049 29.700 0.006 0.000 0.806 145 E HN 0.667 nan 8.360 nan 0.000 0.510 146 A N 0.336 123.157 122.820 0.002 0.000 2.150 146 A HA 0.120 4.440 4.320 0.000 0.000 0.220 146 A C 0.256 177.839 177.584 -0.003 0.000 1.356 146 A CA 0.379 52.416 52.037 -0.001 0.000 1.145 146 A CB -1.287 17.712 19.000 -0.003 0.000 0.826 146 A HN 0.522 nan 8.150 nan 0.000 0.524 147 L N -0.953 120.270 121.223 -0.000 0.000 3.713 147 L HA -0.180 4.160 4.340 0.000 0.000 0.499 147 L C -0.256 176.609 176.870 -0.009 0.000 1.281 147 L CA 0.663 55.502 54.840 -0.002 0.000 0.796 147 L CB -2.403 39.654 42.059 -0.002 0.000 1.535 147 L HN 0.372 nan 8.230 nan 0.000 0.851 148 T N -0.679 113.869 114.554 -0.011 0.000 2.861 148 T HA 0.637 4.987 4.350 0.000 0.000 0.287 148 T C 0.342 175.028 174.700 -0.023 0.000 1.003 148 T CA -0.669 61.422 62.100 -0.016 0.000 0.977 148 T CB 2.253 71.112 68.868 -0.014 0.000 0.996 148 T HN 0.092 nan 8.240 nan 0.000 0.448 149 V N 2.947 122.844 119.914 -0.028 0.000 2.775 149 V HA 0.346 4.466 4.120 0.000 0.000 0.299 149 V C 1.231 177.298 176.094 -0.046 0.000 1.062 149 V CA -0.217 62.058 62.300 -0.042 0.000 1.063 149 V CB 0.821 32.617 31.823 -0.044 0.000 0.994 149 V HN 0.899 nan 8.190 nan 0.000 0.483 150 V N -0.436 119.441 119.914 -0.062 0.000 3.309 150 V HA 0.481 4.601 4.120 0.000 0.000 0.268 150 V C 0.108 176.159 176.094 -0.073 0.000 1.631 150 V CA 0.243 62.508 62.300 -0.058 0.000 1.018 150 V CB -0.086 31.708 31.823 -0.048 0.000 0.841 150 V HN 0.874 nan 8.190 nan 0.000 0.418 151 E N 0.344 120.483 120.200 -0.102 0.000 2.390 151 E HA 0.757 5.107 4.350 0.000 0.000 0.277 151 E C -0.744 175.773 176.600 -0.139 0.000 0.939 151 E CA -0.141 56.191 56.400 -0.113 0.000 0.769 151 E CB 2.365 31.991 29.700 -0.125 0.000 1.251 151 E HN 0.517 nan 8.360 nan 0.000 0.450 152 A N 1.689 124.434 122.820 -0.124 0.000 2.286 152 A HA 0.828 5.148 4.320 0.000 0.000 0.286 152 A C 0.264 177.746 177.584 -0.169 0.000 1.097 152 A CA 0.444 52.394 52.037 -0.144 0.000 0.821 152 A CB 1.121 20.052 19.000 -0.115 0.000 1.076 152 A HN 0.687 nan 8.150 nan 0.000 0.490 153 G N -0.951 107.721 108.800 -0.213 0.000 3.137 153 G HA2 0.618 4.578 3.960 0.000 0.000 0.196 153 G HA3 0.618 4.578 3.960 0.000 0.000 0.196 153 G C -0.149 174.574 174.900 -0.295 0.000 1.135 153 G CA 0.553 45.524 45.100 -0.215 0.000 0.803 153 G HN 0.919 nan 8.290 nan 0.000 0.619 154 T N -0.927 113.438 114.554 -0.315 0.000 2.541 154 T HA 0.565 4.915 4.350 0.000 0.000 0.222 154 T C -1.264 173.035 174.700 -0.668 0.000 0.819 154 T CA -0.294 61.542 62.100 -0.440 0.000 1.203 154 T CB 0.811 69.612 68.868 -0.113 0.000 1.640 154 T HN 0.166 nan 8.240 nan 0.000 0.507 155 F N 1.709 121.726 119.950 0.112 0.000 2.550 155 F HA 0.414 4.941 4.527 0.000 0.000 0.348 155 F C 0.345 176.219 175.800 0.123 0.000 1.219 155 F CA -1.269 56.864 58.000 0.222 0.000 1.203 155 F CB 0.366 39.505 39.000 0.232 0.000 1.436 155 F HN 0.558 nan 8.300 nan 0.000 0.541 156 E N 2.137 122.415 120.200 0.130 0.000 3.622 156 E HA -0.040 4.310 4.350 0.000 0.000 0.240 156 E C 0.258 176.766 176.600 -0.155 0.000 0.889 156 E CA 0.186 56.544 56.400 -0.070 0.000 0.938 156 E CB 0.287 29.860 29.700 -0.211 0.000 0.871 156 E HN 0.632 nan 8.360 nan 0.000 0.576 157 A N 4.935 127.729 122.820 -0.043 0.000 3.290 157 A HA 0.377 4.697 4.320 0.000 0.000 0.297 157 A C -0.775 176.771 177.584 -0.063 0.000 1.285 157 A CA -0.307 51.716 52.037 -0.023 0.000 1.060 157 A CB -0.062 18.972 19.000 0.057 0.000 1.114 157 A HN 0.403 nan 8.150 nan 0.000 0.601 158 V N -2.351 117.482 119.914 -0.136 0.000 2.697 158 V HA 0.951 5.071 4.120 0.000 0.000 0.300 158 V C 0.053 176.071 176.094 -0.127 0.000 1.115 158 V CA 0.045 62.283 62.300 -0.103 0.000 0.912 158 V CB 0.740 32.513 31.823 -0.083 0.000 1.024 158 V HN 1.324 nan 8.190 nan 0.000 0.431 159 G N 2.987 111.737 108.800 -0.084 0.000 2.455 159 G HA2 0.332 4.292 3.960 0.000 0.000 0.223 159 G HA3 0.332 4.292 3.960 0.000 0.000 0.223 159 G C -1.258 173.621 174.900 -0.034 0.000 1.226 159 G CA -0.195 44.862 45.100 -0.072 0.000 0.948 159 G HN 0.946 nan 8.290 nan 0.000 0.478 160 E N -0.360 119.835 120.200 -0.009 0.000 2.373 160 E HA 0.477 4.827 4.350 0.000 0.000 0.263 160 E C -0.608 176.015 176.600 0.038 0.000 1.073 160 E CA -0.516 55.897 56.400 0.022 0.000 0.894 160 E CB 0.646 30.381 29.700 0.060 0.000 1.008 160 E HN 0.223 nan 8.360 nan 0.000 0.420 161 I N 2.482 123.077 120.570 0.043 0.000 2.433 161 I HA 0.261 4.431 4.170 0.000 0.000 0.292 161 I C -0.508 175.646 176.117 0.061 0.000 1.001 161 I CA -0.397 60.931 61.300 0.047 0.000 1.119 161 I CB 1.339 39.358 38.000 0.031 0.000 1.289 161 I HN 0.387 nan 8.210 nan 0.000 0.438 162 S N 3.387 119.123 115.700 0.060 0.000 2.634 162 S HA 0.736 5.206 4.470 0.000 0.000 0.296 162 S C -0.180 174.446 174.600 0.044 0.000 1.104 162 S CA -0.740 57.494 58.200 0.057 0.000 0.920 162 S CB 2.196 65.431 63.200 0.059 0.000 1.111 162 S HN 0.639 nan 8.310 nan 0.000 0.493 163 T N 0.491 115.066 114.554 0.035 0.000 2.928 163 T HA 0.642 4.992 4.350 0.000 0.000 0.284 163 T C -0.691 174.022 174.700 0.023 0.000 1.008 163 T CA -0.717 61.399 62.100 0.026 0.000 1.057 163 T CB 0.794 69.675 68.868 0.021 0.000 1.018 163 T HN 0.335 nan 8.240 nan 0.000 0.493 164 L N 1.740 122.974 121.223 0.018 0.000 2.280 164 L HA 0.616 4.956 4.340 0.000 0.000 0.287 164 L C 0.933 177.807 176.870 0.008 0.000 1.023 164 L CA -0.718 54.131 54.840 0.015 0.000 0.819 164 L CB 1.249 43.318 42.059 0.015 0.000 1.212 164 L HN 0.644 nan 8.230 nan 0.000 0.420 165 R N 2.901 123.404 120.500 0.004 0.000 2.052 165 R HA 0.224 4.564 4.340 0.000 0.000 0.224 165 R C -0.400 175.897 176.300 -0.004 0.000 1.149 165 R CA 1.579 57.678 56.100 -0.001 0.000 0.962 165 R CB 0.257 30.555 30.300 -0.004 0.000 0.856 165 R HN 0.822 nan 8.270 nan 0.000 0.433 166 E N -1.073 119.123 120.200 -0.006 0.000 2.390 166 E HA 0.303 4.653 4.350 0.000 0.000 0.280 166 E C -1.045 175.549 176.600 -0.012 0.000 0.992 166 E CA -0.893 55.502 56.400 -0.010 0.000 0.790 166 E CB 1.145 30.837 29.700 -0.013 0.000 1.248 166 E HN -0.033 nan 8.360 nan 0.000 0.447 167 I N 1.020 121.582 120.570 -0.013 0.000 2.882 167 I HA 0.172 4.342 4.170 0.000 0.000 0.286 167 I C 0.395 176.499 176.117 -0.023 0.000 1.139 167 I CA -0.501 60.790 61.300 -0.016 0.000 1.379 167 I CB 0.043 38.031 38.000 -0.020 0.000 1.410 167 I HN 0.453 nan 8.210 nan 0.000 0.594 168 L N 2.579 123.786 121.223 -0.028 0.000 2.439 168 L HA 0.362 4.702 4.340 0.000 0.000 0.259 168 L C 1.645 178.495 176.870 -0.033 0.000 1.129 168 L CA -0.314 54.505 54.840 -0.036 0.000 0.803 168 L CB 1.395 43.423 42.059 -0.052 0.000 1.161 168 L HN 0.927 nan 8.230 nan 0.000 0.462 169 A N 1.474 124.274 122.820 -0.033 0.000 1.883 169 A HA -0.297 4.023 4.320 0.000 0.000 0.232 169 A C 1.168 178.737 177.584 -0.026 0.000 1.671 169 A CA 2.494 54.514 52.037 -0.029 0.000 0.748 169 A CB -0.929 18.054 19.000 -0.029 0.000 0.850 169 A HN 0.905 nan 8.150 nan 0.000 0.488 170 D N -1.275 119.113 120.400 -0.020 0.000 2.706 170 D HA 0.323 4.963 4.640 0.000 0.000 0.236 170 D C 0.957 177.238 176.300 -0.030 0.000 1.231 170 D CA 0.547 54.544 54.000 -0.005 0.000 0.828 170 D CB -1.083 39.738 40.800 0.034 0.000 1.015 170 D HN 0.982 nan 8.370 nan 0.000 0.484 171 G N 1.116 109.879 108.800 -0.062 0.000 2.439 171 G HA2 -0.322 3.638 3.960 0.000 0.000 0.305 171 G HA3 -0.322 3.638 3.960 0.000 0.000 0.305 171 G C 0.586 175.373 174.900 -0.189 0.000 0.966 171 G CA 0.633 45.663 45.100 -0.117 0.000 0.890 171 G HN 0.568 nan 8.290 nan 0.000 0.513 172 H N -1.170 117.910 119.070 0.017 0.000 3.535 172 H HA 0.211 4.767 4.556 0.000 0.000 0.260 172 H C 1.301 176.656 175.328 0.045 0.000 1.173 172 H CA 0.465 56.554 56.048 0.068 0.000 1.168 172 H CB 0.874 30.691 29.762 0.092 0.000 1.568 172 H HN 0.558 nan 8.280 nan 0.000 0.602 173 R N -0.027 120.515 120.500 0.070 0.000 2.740 173 R HA 0.769 5.109 4.340 0.000 0.000 0.273 173 R C -1.176 175.104 176.300 -0.032 0.000 0.998 173 R CA -0.845 55.226 56.100 -0.048 0.000 0.900 173 R CB 2.825 33.007 30.300 -0.197 0.000 1.223 173 R HN 0.064 nan 8.270 nan 0.000 0.466 174 A N 1.623 124.422 122.820 -0.036 0.000 2.587 174 A HA 0.614 4.934 4.320 0.000 0.000 0.293 174 A C -1.763 175.807 177.584 -0.024 0.000 1.087 174 A CA -0.672 51.352 52.037 -0.021 0.000 0.692 174 A CB 1.641 20.643 19.000 0.005 0.000 1.291 174 A HN 0.466 nan 8.150 nan 0.000 0.407 175 L N 1.583 122.794 121.223 -0.019 0.000 2.257 175 L HA 0.574 4.914 4.340 0.000 0.000 0.290 175 L C -0.437 176.431 176.870 -0.003 0.000 1.044 175 L CA 0.046 54.876 54.840 -0.016 0.000 0.810 175 L CB 1.349 43.396 42.059 -0.019 0.000 1.193 175 L HN 0.570 nan 8.230 nan 0.000 0.425 176 V N 3.339 123.255 119.914 0.004 0.000 2.680 176 V HA 0.708 4.828 4.120 0.000 0.000 0.309 176 V C -0.173 175.927 176.094 0.009 0.000 1.052 176 V CA -1.123 61.185 62.300 0.013 0.000 0.908 176 V CB 1.608 33.448 31.823 0.028 0.000 1.001 176 V HN 0.447 nan 8.190 nan 0.000 0.431 177 V N 1.118 121.038 119.914 0.010 0.000 2.539 177 V HA 0.996 5.116 4.120 0.000 0.000 0.292 177 V C 0.632 176.735 176.094 0.016 0.000 1.045 177 V CA 0.522 62.824 62.300 0.004 0.000 0.945 177 V CB 0.790 32.614 31.823 0.002 0.000 0.993 177 V HN 1.103 nan 8.190 nan 0.000 0.464 178 G N 2.165 110.966 108.800 0.002 0.000 3.075 178 G HA2 0.351 4.311 3.960 0.000 0.000 0.156 178 G HA3 0.351 4.311 3.960 0.000 0.000 0.156 178 G C 0.543 175.473 174.900 0.050 0.000 1.403 178 G CA 0.379 45.495 45.100 0.027 0.000 1.033 178 G HN 1.106 nan 8.290 nan 0.000 0.589 179 H N -1.063 118.014 119.070 0.011 0.000 2.388 179 H HA 0.589 5.145 4.556 0.000 0.000 0.304 179 H C 1.339 176.672 175.328 0.008 0.000 1.049 179 H CA 0.487 56.540 56.048 0.009 0.000 1.371 179 H CB -0.402 29.365 29.762 0.008 0.000 1.436 179 H HN 0.513 nan 8.280 nan 0.000 0.544 180 A N 1.329 123.912 122.820 -0.394 0.000 2.401 180 A HA 0.098 4.418 4.320 0.000 0.000 0.259 180 A C -0.681 176.826 177.584 -0.128 0.000 1.103 180 A CA -0.348 51.570 52.037 -0.198 0.000 0.789 180 A CB -0.216 18.634 19.000 -0.251 0.000 1.035 180 A HN 0.512 nan 8.150 nan 0.000 0.491 181 D N 1.891 122.256 120.400 -0.058 0.000 2.419 181 D HA 0.298 4.938 4.640 0.000 0.000 0.281 181 D C 0.092 176.361 176.300 -0.053 0.000 1.398 181 D CA 1.447 55.424 54.000 -0.039 0.000 1.047 181 D CB -0.066 40.721 40.800 -0.021 0.000 1.115 181 D HN 0.662 nan 8.370 nan 0.000 0.540 182 E N 0.250 120.415 120.200 -0.059 0.000 2.372 182 E HA 0.430 4.780 4.350 0.000 0.000 0.279 182 E C -1.100 175.479 176.600 -0.035 0.000 0.946 182 E CA -1.042 55.327 56.400 -0.052 0.000 0.769 182 E CB 1.276 30.934 29.700 -0.071 0.000 1.230 182 E HN 0.025 nan 8.360 nan 0.000 0.442 183 E N 1.875 122.059 120.200 -0.026 0.000 2.113 183 E HA 0.457 4.807 4.350 0.000 0.000 0.273 183 E C -0.698 175.893 176.600 -0.015 0.000 0.924 183 E CA -0.711 55.679 56.400 -0.018 0.000 0.764 183 E CB 1.538 31.228 29.700 -0.018 0.000 1.104 183 E HN 0.291 nan 8.360 nan 0.000 0.406 184 R N 1.448 121.943 120.500 -0.009 0.000 2.854 184 R HA 0.596 4.936 4.340 0.000 0.000 0.271 184 R C -1.171 175.123 176.300 -0.011 0.000 0.994 184 R CA -0.923 55.174 56.100 -0.005 0.000 0.945 184 R CB 2.220 32.526 30.300 0.009 0.000 1.194 184 R HN 0.226 nan 8.270 nan 0.000 0.476 185 V N 2.903 122.806 119.914 -0.019 0.000 2.409 185 V HA 0.456 4.576 4.120 0.000 0.000 0.291 185 V C -0.769 175.299 176.094 -0.042 0.000 1.020 185 V CA -0.488 61.782 62.300 -0.049 0.000 0.848 185 V CB 1.883 33.654 31.823 -0.086 0.000 0.990 185 V HN 0.437 nan 8.190 nan 0.000 0.430 186 V N 3.493 123.386 119.914 -0.034 0.000 2.876 186 V HA 0.602 4.722 4.120 0.000 0.000 0.312 186 V C -0.899 175.199 176.094 0.007 0.000 1.085 186 V CA -1.097 61.218 62.300 0.025 0.000 0.945 186 V CB 1.951 33.817 31.823 0.071 0.000 1.017 186 V HN 0.857 nan 8.190 nan 0.000 0.428 187 W N 2.242 123.370 121.300 -0.287 0.000 2.253 187 W HA 0.786 5.446 4.660 0.000 0.000 0.348 187 W C -0.611 175.841 176.519 -0.111 0.000 1.229 187 W CA -1.063 56.115 57.345 -0.278 0.000 1.335 187 W CB -0.057 29.078 29.460 -0.541 0.000 1.165 187 W HN 0.271 nan 8.180 nan 0.000 0.631 188 L N 1.903 123.322 121.223 0.327 0.000 2.334 188 L HA 0.737 5.077 4.340 0.000 0.000 0.276 188 L C 0.369 177.428 176.870 0.315 0.000 1.014 188 L CA -1.032 53.965 54.840 0.260 0.000 0.815 188 L CB 1.054 43.198 42.059 0.142 0.000 1.268 188 L HN 0.548 nan 8.230 nan 0.000 0.428 189 A N 0.758 123.631 122.820 0.087 0.000 2.293 189 A HA 0.398 4.718 4.320 0.000 0.000 0.302 189 A C 0.648 178.158 177.584 -0.123 0.000 1.119 189 A CA -0.421 51.546 52.037 -0.117 0.000 0.823 189 A CB 0.354 19.084 19.000 -0.451 0.000 1.097 189 A HN 0.848 nan 8.150 nan 0.000 0.491 190 D N 1.150 121.511 120.400 -0.066 0.000 2.472 190 D HA -0.167 4.473 4.640 0.000 0.000 0.194 190 D C -1.195 175.052 176.300 -0.089 0.000 1.023 190 D CA 2.406 56.391 54.000 -0.024 0.000 0.869 190 D CB -1.379 39.437 40.800 0.028 0.000 0.997 190 D HN 0.425 nan 8.370 nan 0.000 0.463 191 P HA -0.026 nan 4.420 nan 0.000 0.311 191 P C 0.183 177.398 177.300 -0.141 0.000 1.543 191 P CA 0.710 63.705 63.100 -0.174 0.000 0.766 191 P CB -0.563 30.958 31.700 -0.298 0.000 1.711 192 L N -2.280 118.888 121.223 -0.093 0.000 3.076 192 L HA 0.226 4.566 4.340 0.000 0.000 0.271 192 L C 1.473 178.324 176.870 -0.032 0.000 1.152 192 L CA 0.131 54.938 54.840 -0.056 0.000 0.996 192 L CB 0.035 42.066 42.059 -0.046 0.000 1.453 192 L HN -0.026 nan 8.230 nan 0.000 0.571 193 I N -2.744 117.811 120.570 -0.024 0.000 4.323 193 I HA 0.477 4.647 4.170 0.000 0.000 0.328 193 I C 1.197 177.302 176.117 -0.019 0.000 1.310 193 I CA -0.417 60.868 61.300 -0.025 0.000 1.186 193 I CB -0.069 37.909 38.000 -0.037 0.000 1.130 193 I HN -0.080 nan 8.210 nan 0.000 0.411 194 A N 2.190 125.005 122.820 -0.008 0.000 2.587 194 A HA 0.037 4.357 4.320 0.000 0.000 0.235 194 A C 1.417 178.997 177.584 -0.007 0.000 1.044 194 A CA 0.219 52.255 52.037 -0.001 0.000 0.754 194 A CB 0.120 19.123 19.000 0.004 0.000 0.968 194 A HN 0.427 nan 8.150 nan 0.000 0.509 195 E N 1.798 121.996 120.200 -0.005 0.000 2.049 195 E HA -0.198 4.152 4.350 0.000 0.000 0.198 195 E C 0.927 177.524 176.600 -0.007 0.000 1.007 195 E CA 1.553 57.948 56.400 -0.007 0.000 0.809 195 E CB -0.419 29.279 29.700 -0.004 0.000 0.749 195 E HN 0.921 nan 8.360 nan 0.000 0.450 196 D N 0.875 121.273 120.400 -0.003 0.000 2.478 196 D HA -0.146 4.494 4.640 0.000 0.000 0.260 196 D C 0.135 176.433 176.300 -0.004 0.000 1.291 196 D CA 0.430 54.429 54.000 -0.002 0.000 1.008 196 D CB -0.736 40.065 40.800 0.002 0.000 0.970 196 D HN 0.120 nan 8.370 nan 0.000 0.491 197 L N 0.280 121.499 121.223 -0.007 0.000 2.333 197 L HA 0.372 4.712 4.340 0.000 0.000 0.280 197 L C -2.100 174.766 176.870 -0.008 0.000 1.004 197 L CA -2.070 52.765 54.840 -0.008 0.000 0.820 197 L CB 2.008 44.059 42.059 -0.012 0.000 1.247 197 L HN -0.273 nan 8.230 nan 0.000 0.416 198 P HA 0.089 nan 4.420 nan 0.000 0.274 198 P C -0.514 176.783 177.300 -0.006 0.000 1.264 198 P CA -0.176 62.921 63.100 -0.005 0.000 0.795 198 P CB 0.742 32.440 31.700 -0.003 0.000 1.064 199 D N -2.050 118.347 120.400 -0.005 0.000 2.407 199 D HA 0.203 4.843 4.640 0.000 0.000 0.208 199 D C 1.029 177.327 176.300 -0.004 0.000 1.083 199 D CA 0.551 54.548 54.000 -0.005 0.000 0.844 199 D CB -0.198 40.599 40.800 -0.005 0.000 0.967 199 D HN 0.560 nan 8.370 nan 0.000 0.506 200 G N 1.090 109.888 108.800 -0.003 0.000 2.225 200 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 200 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 200 G C 0.585 175.484 174.900 -0.001 0.000 1.024 200 G CA 0.514 45.613 45.100 -0.002 0.000 0.784 200 G HN 0.339 nan 8.290 nan 0.000 0.507 201 L N -2.426 118.796 121.223 -0.002 0.000 7.213 201 L HA -0.224 4.116 4.340 0.000 0.000 0.061 201 L C -0.583 176.286 176.870 -0.001 0.000 1.387 201 L CA 1.876 56.715 54.840 -0.001 0.000 1.628 201 L CB -1.305 40.753 42.059 -0.001 0.000 2.745 201 L HN 0.390 nan 8.230 nan 0.000 1.105 202 P HA 0.183 nan 4.420 nan 0.000 0.333 202 P C -0.209 177.091 177.300 -0.000 0.000 1.315 202 P CA -0.233 62.867 63.100 -0.001 0.000 0.746 202 P CB 0.344 32.043 31.700 -0.001 0.000 1.575 203 E N -1.509 118.691 120.200 -0.000 0.000 2.539 203 E HA 0.159 4.509 4.350 0.000 0.000 0.215 203 E C 1.464 178.064 176.600 0.001 0.000 0.965 203 E CA 0.016 56.416 56.400 0.001 0.000 1.019 203 E CB 0.203 29.903 29.700 0.001 0.000 1.059 203 E HN 0.312 nan 8.360 nan 0.000 0.496 204 A N 0.855 123.675 122.820 0.000 0.000 2.216 204 A HA -0.019 4.301 4.320 0.000 0.000 0.214 204 A C 0.928 178.512 177.584 0.001 0.000 1.160 204 A CA 0.621 52.658 52.037 0.000 0.000 0.725 204 A CB 0.150 19.150 19.000 0.000 0.000 0.784 204 A HN 0.052 nan 8.150 nan 0.000 0.472 205 L N 0.623 121.847 121.223 0.001 0.000 2.372 205 L HA 0.448 4.788 4.340 0.000 0.000 0.274 205 L C -1.427 175.443 176.870 0.001 0.000 0.988 205 L CA -0.294 54.546 54.840 0.001 0.000 0.833 205 L CB 1.444 43.503 42.059 0.001 0.000 1.236 205 L HN 0.174 nan 8.230 nan 0.000 0.410 206 N N 3.320 122.021 118.700 0.001 0.000 2.314 206 N HA 0.505 5.245 4.740 0.000 0.000 0.304 206 N C -1.282 174.229 175.510 0.002 0.000 1.073 206 N CA -0.058 52.993 53.050 0.002 0.000 0.822 206 N CB 1.892 40.380 38.487 0.002 0.000 1.280 206 N HN 0.493 nan 8.380 nan 0.000 0.489 207 D N 2.157 122.559 120.400 0.002 0.000 3.396 207 D HA -0.017 4.623 4.640 0.000 0.000 0.127 207 D C -1.243 175.059 176.300 0.003 0.000 0.908 207 D CA -0.207 53.794 54.000 0.003 0.000 1.954 207 D CB 0.019 40.821 40.800 0.003 0.000 0.697 207 D HN 0.413 nan 8.370 nan 0.000 0.886 208 D N 0.212 120.614 120.400 0.003 0.000 2.358 208 D HA 0.017 4.657 4.640 0.000 0.000 0.224 208 D C 2.076 178.378 176.300 0.004 0.000 1.123 208 D CA 0.358 54.360 54.000 0.003 0.000 0.833 208 D CB 0.306 41.108 40.800 0.003 0.000 0.946 208 D HN 0.448 nan 8.370 nan 0.000 0.505 209 T N -1.353 113.204 114.554 0.005 0.000 3.026 209 T HA -0.192 4.158 4.350 0.000 0.000 0.271 209 T C 0.852 175.555 174.700 0.006 0.000 1.149 209 T CA 0.444 62.548 62.100 0.006 0.000 1.088 209 T CB -0.254 68.617 68.868 0.006 0.000 0.857 209 T HN 0.281 nan 8.240 nan 0.000 0.551 210 R N 0.187 120.690 120.500 0.005 0.000 2.750 210 R HA 0.681 5.021 4.340 0.000 0.000 0.281 210 R C -3.050 173.251 176.300 0.002 0.000 0.972 210 R CA -2.572 53.531 56.100 0.005 0.000 0.912 210 R CB 0.103 30.406 30.300 0.005 0.000 1.187 210 R HN -0.052 nan 8.270 nan 0.000 0.464 211 P HA -0.123 nan 4.420 nan 0.000 0.271 211 P C -0.696 176.602 177.300 -0.004 0.000 1.197 211 P CA 0.287 63.385 63.100 -0.003 0.000 0.777 211 P CB 0.391 32.089 31.700 -0.003 0.000 0.827 212 R N -1.318 119.177 120.500 -0.008 0.000 3.123 212 R HA 0.425 4.765 4.340 0.000 0.000 0.268 212 R C -1.292 175.001 176.300 -0.011 0.000 0.962 212 R CA -1.098 54.997 56.100 -0.008 0.000 0.826 212 R CB 0.570 30.867 30.300 -0.005 0.000 1.532 212 R HN 0.138 nan 8.270 nan 0.000 0.445 213 K N 0.866 121.260 120.400 -0.011 0.000 2.118 213 K HA 0.398 4.718 4.320 0.000 0.000 0.267 213 K C -0.474 176.120 176.600 -0.011 0.000 0.991 213 K CA -0.696 55.584 56.287 -0.013 0.000 0.916 213 K CB 0.945 33.437 32.500 -0.013 0.000 1.041 213 K HN 0.415 nan 8.250 nan 0.000 0.455 214 L N 5.061 126.278 121.223 -0.011 0.000 2.454 214 L HA 0.242 4.582 4.340 0.000 0.000 0.284 214 L C 0.308 177.175 176.870 -0.005 0.000 1.139 214 L CA -0.045 54.791 54.840 -0.007 0.000 0.911 214 L CB -0.162 41.895 42.059 -0.005 0.000 1.262 214 L HN 0.431 nan 8.230 nan 0.000 0.453 215 R N 3.831 124.329 120.500 -0.003 0.000 2.340 215 R HA 0.286 4.626 4.340 0.000 0.000 0.300 215 R C -2.245 174.054 176.300 -0.001 0.000 1.069 215 R CA -1.605 54.493 56.100 -0.003 0.000 0.984 215 R CB 0.711 31.009 30.300 -0.003 0.000 1.003 215 R HN 0.284 nan 8.270 nan 0.000 0.459 216 P HA 0.078 nan 4.420 nan 0.000 0.266 216 P C 0.229 177.530 177.300 0.001 0.000 1.215 216 P CA 0.454 63.554 63.100 -0.000 0.000 0.763 216 P CB 0.916 32.614 31.700 -0.003 0.000 0.806 217 G N 1.777 110.580 108.800 0.004 0.000 2.234 217 G HA2 -0.121 3.839 3.960 0.000 0.000 0.153 217 G HA3 -0.121 3.839 3.960 0.000 0.000 0.153 217 G C -0.240 174.665 174.900 0.008 0.000 1.013 217 G CA -0.538 44.565 45.100 0.006 0.000 0.712 217 G HN 0.454 nan 8.290 nan 0.000 0.491 218 D N 0.813 121.219 120.400 0.010 0.000 2.388 218 D HA 0.650 5.290 4.640 0.000 0.000 0.254 218 D C 0.439 176.749 176.300 0.018 0.000 1.111 218 D CA 0.247 54.254 54.000 0.012 0.000 0.993 218 D CB 1.286 42.093 40.800 0.010 0.000 1.118 218 D HN 0.217 nan 8.370 nan 0.000 0.502 219 S N 0.553 116.265 115.700 0.020 0.000 2.438 219 S HA 0.653 5.123 4.470 0.000 0.000 0.316 219 S C -0.244 174.375 174.600 0.031 0.000 1.084 219 S CA -0.953 57.263 58.200 0.026 0.000 1.107 219 S CB 0.154 63.368 63.200 0.024 0.000 0.981 219 S HN 0.426 nan 8.310 nan 0.000 0.466 220 L N 1.041 122.289 121.223 0.041 0.000 2.333 220 L HA 0.830 5.170 4.340 0.000 0.000 0.263 220 L C -0.909 176.008 176.870 0.078 0.000 1.014 220 L CA -1.331 53.542 54.840 0.055 0.000 0.820 220 L CB 1.517 43.608 42.059 0.054 0.000 1.352 220 L HN 0.653 nan 8.230 nan 0.000 0.421 221 L N 3.379 124.664 121.223 0.104 0.000 2.295 221 L HA 0.838 5.178 4.340 0.000 0.000 0.285 221 L C -0.760 176.228 176.870 0.197 0.000 1.035 221 L CA -0.577 54.332 54.840 0.115 0.000 0.806 221 L CB 1.627 43.742 42.059 0.092 0.000 1.214 221 L HN 0.740 nan 8.230 nan 0.000 0.426 222 V N 2.804 122.811 119.914 0.156 0.000 3.007 222 V HA 0.565 4.685 4.120 0.000 0.000 0.311 222 V C -1.619 174.553 176.094 0.131 0.000 1.120 222 V CA -0.522 61.907 62.300 0.214 0.000 0.980 222 V CB 2.350 34.271 31.823 0.163 0.000 1.033 222 V HN 0.852 nan 8.190 nan 0.000 0.429 223 D N 2.857 123.361 120.400 0.172 0.000 2.460 223 D HA 0.390 5.030 4.640 0.000 0.000 0.268 223 D C 1.448 177.773 176.300 0.043 0.000 1.153 223 D CA 0.643 54.675 54.000 0.054 0.000 0.929 223 D CB 1.222 42.027 40.800 0.009 0.000 1.015 223 D HN 0.931 nan 8.370 nan 0.000 0.502 224 T N 0.205 114.788 114.554 0.048 0.000 2.567 224 T HA -0.359 3.991 4.350 0.000 0.000 0.261 224 T C 1.842 176.557 174.700 0.026 0.000 1.123 224 T CA 1.014 63.144 62.100 0.050 0.000 1.166 224 T CB -0.143 68.758 68.868 0.056 0.000 0.860 224 T HN 0.221 nan 8.240 nan 0.000 0.436 225 K N 1.845 122.238 120.400 -0.013 0.000 2.020 225 K HA -0.038 4.282 4.320 0.000 0.000 0.212 225 K C 2.885 179.344 176.600 -0.235 0.000 1.050 225 K CA 1.643 57.916 56.287 -0.024 0.000 0.929 225 K CB -1.038 31.453 32.500 -0.015 0.000 0.714 225 K HN 0.566 nan 8.250 nan 0.000 0.443 226 A N -0.155 122.338 122.820 -0.545 0.000 1.835 226 A HA -0.039 4.281 4.320 0.000 0.000 0.215 226 A C 1.769 179.291 177.584 -0.103 0.000 1.199 226 A CA 2.723 54.221 52.037 -0.899 0.000 0.615 226 A CB -0.656 18.060 19.000 -0.472 0.000 0.838 226 A HN 0.495 nan 8.150 nan 0.000 0.444 227 G N -4.468 104.362 108.800 0.051 0.000 2.198 227 G HA2 -0.100 3.860 3.960 0.000 0.000 0.156 227 G HA3 -0.100 3.860 3.960 0.000 0.000 0.156 227 G C -0.138 174.811 174.900 0.082 0.000 1.012 227 G CA 0.080 45.258 45.100 0.131 0.000 0.692 227 G HN 0.437 nan 8.290 nan 0.000 0.492 228 Y N 0.891 121.284 120.300 0.156 0.000 2.487 228 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 228 Y C 0.688 176.654 175.900 0.109 0.000 1.076 228 Y CA 0.058 58.193 58.100 0.059 0.000 1.115 228 Y CB 1.963 40.303 38.460 -0.199 0.000 1.235 228 Y HN 0.387 nan 8.280 nan 0.000 0.468 229 A N 1.373 124.322 122.820 0.215 0.000 2.242 229 A HA 0.639 4.959 4.320 0.000 0.000 0.304 229 A C -0.730 176.847 177.584 -0.011 0.000 1.100 229 A CA -0.089 52.062 52.037 0.190 0.000 0.860 229 A CB 0.313 19.384 19.000 0.119 0.000 1.168 229 A HN 0.811 nan 8.150 nan 0.000 0.503 230 F N -1.124 118.847 119.950 0.036 0.000 2.912 230 F HA 0.239 4.766 4.527 0.000 0.000 0.357 230 F C 0.577 176.303 175.800 -0.124 0.000 1.003 230 F CA 0.841 58.823 58.000 -0.030 0.000 1.132 230 F CB 0.771 39.803 39.000 0.053 0.000 1.055 230 F HN 0.862 nan 8.300 nan 0.000 0.572 231 E N -1.164 119.075 120.200 0.066 0.000 2.077 231 E HA 0.184 4.534 4.350 0.000 0.000 0.253 231 E C -1.353 175.262 176.600 0.024 0.000 1.569 231 E CA -1.072 55.328 56.400 0.001 0.000 0.978 231 E CB 0.894 30.602 29.700 0.012 0.000 1.515 231 E HN -0.035 nan 8.360 nan 0.000 0.476 232 R N 0.182 120.688 120.500 0.011 0.000 2.758 232 R HA 0.704 5.044 4.340 0.000 0.000 0.265 232 R C -0.887 175.425 176.300 0.019 0.000 1.016 232 R CA -0.789 55.319 56.100 0.013 0.000 1.040 232 R CB 1.056 31.357 30.300 0.002 0.000 1.152 232 R HN 0.473 nan 8.270 nan 0.000 0.503 233 I N 3.103 123.684 120.570 0.018 0.000 2.649 233 I HA 0.264 4.434 4.170 0.000 0.000 0.289 233 I C -2.402 173.723 176.117 0.013 0.000 1.222 233 I CA -2.295 59.015 61.300 0.017 0.000 1.046 233 I CB 1.694 39.706 38.000 0.021 0.000 1.272 233 I HN 0.591 nan 8.210 nan 0.000 0.425 234 P HA 0.163 nan 4.420 nan 0.000 0.271 234 P C -0.576 176.730 177.300 0.009 0.000 1.220 234 P CA -0.378 62.728 63.100 0.009 0.000 0.768 234 P CB 1.316 33.021 31.700 0.008 0.000 0.848 235 L N 4.899 126.127 121.223 0.009 0.000 2.265 235 L HA 0.299 4.639 4.340 0.000 0.000 0.288 235 L C -1.097 175.777 176.870 0.007 0.000 1.058 235 L CA -0.538 54.306 54.840 0.008 0.000 0.809 235 L CB 1.087 43.152 42.059 0.009 0.000 1.179 235 L HN 0.029 nan 8.230 nan 0.000 0.429 236 V N 6.755 126.673 119.914 0.006 0.000 2.334 236 V HA 0.457 4.577 4.120 0.000 0.000 0.281 236 V C -1.640 174.457 176.094 0.004 0.000 1.016 236 V CA -0.919 61.384 62.300 0.005 0.000 0.832 236 V CB 0.794 32.620 31.823 0.004 0.000 0.999 236 V HN 0.800 nan 8.190 nan 0.000 0.439 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.004 0.000 0.800 237 P CB 0.000 31.702 31.700 0.004 0.000 0.726