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_E 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 0.000 174.592 174.600 -0.013 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 -0.009 0.000 0.593 53 A N 2.184 125.001 122.820 -0.006 0.000 1.898 53 A HA 0.098 4.418 4.320 0.000 0.000 0.214 53 A C 1.949 179.535 177.584 0.004 0.000 1.183 53 A CA 1.186 53.204 52.037 -0.033 0.000 0.622 53 A CB -0.511 18.487 19.000 -0.003 0.000 0.824 53 A HN 0.310 nan 8.150 nan 0.000 0.444 54 R N 0.493 121.044 120.500 0.085 0.000 2.134 54 R HA -0.261 4.079 4.340 0.000 0.000 0.248 54 R C 1.403 177.752 176.300 0.082 0.000 1.143 54 R CA 2.533 58.706 56.100 0.122 0.000 0.957 54 R CB -0.897 29.446 30.300 0.071 0.000 0.867 54 R HN 0.506 nan 8.270 nan 0.000 0.441 55 D N -0.037 120.381 120.400 0.029 0.000 2.126 55 D HA -0.186 4.454 4.640 0.000 0.000 0.190 55 D C 1.987 178.288 176.300 0.001 0.000 1.001 55 D CA 1.897 55.904 54.000 0.012 0.000 0.841 55 D CB -0.274 40.525 40.800 -0.002 0.000 0.949 55 D HN 0.280 nan 8.370 nan 0.000 0.446 56 I N 0.253 120.795 120.570 -0.046 0.000 2.142 56 I HA -0.255 3.915 4.170 0.000 0.000 0.240 56 I C 2.315 178.410 176.117 -0.037 0.000 1.078 56 I CA 1.169 62.424 61.300 -0.075 0.000 1.343 56 I CB -0.435 37.476 38.000 -0.148 0.000 1.046 56 I HN 0.134 nan 8.210 nan 0.000 0.405 57 H N 0.469 119.539 119.070 -0.000 0.000 2.297 57 H HA -0.315 4.241 4.556 0.000 0.000 0.289 57 H C 2.235 177.563 175.328 -0.000 0.000 1.105 57 H CA 2.225 58.273 56.048 -0.000 0.000 1.219 57 H CB -0.612 29.150 29.762 -0.000 0.000 1.351 57 H HN 0.458 nan 8.280 nan 0.000 0.481 58 Q N 0.123 120.007 119.800 0.141 0.000 2.152 58 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 58 Q C 2.461 178.491 176.000 0.050 0.000 0.985 58 Q CA 1.416 57.263 55.803 0.074 0.000 0.863 58 Q CB 0.012 28.780 28.738 0.050 0.000 0.904 58 Q HN 0.408 nan 8.270 nan 0.000 0.422 59 L N -0.358 120.889 121.223 0.041 0.000 2.034 59 L HA -0.108 4.232 4.340 0.000 0.000 0.203 59 L C 2.293 179.181 176.870 0.031 0.000 1.074 59 L CA 1.111 55.966 54.840 0.025 0.000 0.748 59 L CB -0.483 41.583 42.059 0.011 0.000 0.905 59 L HN 0.177 nan 8.230 nan 0.000 0.439 60 E N 0.180 120.403 120.200 0.038 0.000 2.208 60 E HA -0.301 4.049 4.350 0.000 0.000 0.202 60 E C 2.075 178.704 176.600 0.049 0.000 1.014 60 E CA 1.420 57.847 56.400 0.045 0.000 0.819 60 E CB -0.097 29.642 29.700 0.066 0.000 0.735 60 E HN 0.520 nan 8.360 nan 0.000 0.469 61 A N 0.256 123.111 122.820 0.057 0.000 2.021 61 A HA -0.015 4.305 4.320 0.000 0.000 0.216 61 A C 1.951 179.549 177.584 0.024 0.000 1.163 61 A CA 0.396 52.456 52.037 0.039 0.000 0.676 61 A CB -0.006 19.015 19.000 0.035 0.000 0.818 61 A HN 0.027 nan 8.150 nan 0.000 0.453 62 R N -0.369 120.145 120.500 0.023 0.000 2.062 62 R HA 0.014 4.354 4.340 0.000 0.000 0.229 62 R C 1.920 178.228 176.300 0.013 0.000 1.128 62 R CA 1.352 57.462 56.100 0.015 0.000 0.960 62 R CB -0.389 29.919 30.300 0.014 0.000 0.855 62 R HN 0.545 nan 8.270 nan 0.000 0.432 63 I N 1.239 121.817 120.570 0.015 0.000 2.052 63 I HA -0.344 3.826 4.170 0.000 0.000 0.235 63 I C 1.638 177.762 176.117 0.011 0.000 1.046 63 I CA 1.553 62.860 61.300 0.012 0.000 1.308 63 I CB -0.399 37.608 38.000 0.012 0.000 1.031 63 I HN 0.138 nan 8.210 nan 0.000 0.395 64 D N -0.104 120.305 120.400 0.014 0.000 2.315 64 D HA -0.160 4.480 4.640 0.000 0.000 0.211 64 D C 2.033 178.338 176.300 0.010 0.000 0.977 64 D CA 1.115 55.123 54.000 0.013 0.000 0.894 64 D CB -0.074 40.736 40.800 0.017 0.000 0.910 64 D HN 0.149 nan 8.370 nan 0.000 0.490 65 S N -1.252 114.453 115.700 0.009 0.000 2.539 65 S HA 0.209 4.679 4.470 0.000 0.000 0.221 65 S C 1.577 176.180 174.600 0.005 0.000 0.987 65 S CA -0.303 57.901 58.200 0.006 0.000 0.929 65 S CB 0.376 63.579 63.200 0.006 0.000 0.832 65 S HN 0.090 nan 8.310 nan 0.000 0.492 66 L N 0.460 121.687 121.223 0.006 0.000 2.408 66 L HA 0.370 4.710 4.340 0.000 0.000 0.215 66 L C 2.598 179.471 176.870 0.004 0.000 1.081 66 L CA 0.808 55.650 54.840 0.005 0.000 0.840 66 L CB -0.368 41.694 42.059 0.005 0.000 1.002 66 L HN 0.302 nan 8.230 nan 0.000 0.468 67 A N 0.458 123.281 122.820 0.005 0.000 1.883 67 A HA -0.202 4.118 4.320 0.000 0.000 0.217 67 A C 2.370 179.957 177.584 0.004 0.000 1.186 67 A CA 2.073 54.112 52.037 0.004 0.000 0.624 67 A CB -0.658 18.346 19.000 0.005 0.000 0.822 67 A HN 0.366 nan 8.150 nan 0.000 0.444 68 A N -1.449 121.374 122.820 0.004 0.000 2.123 68 A HA 0.093 4.413 4.320 0.000 0.000 0.214 68 A C 2.132 179.718 177.584 0.002 0.000 1.152 68 A CA 0.986 53.025 52.037 0.003 0.000 0.728 68 A CB -0.349 18.653 19.000 0.003 0.000 0.814 68 A HN 0.504 nan 8.150 nan 0.000 0.464 69 R N -0.004 120.497 120.500 0.002 0.000 2.090 69 R HA -0.145 4.195 4.340 0.000 0.000 0.228 69 R C 2.043 178.344 176.300 0.002 0.000 1.110 69 R CA 1.468 57.569 56.100 0.002 0.000 0.973 69 R CB -0.312 29.989 30.300 0.002 0.000 0.869 69 R HN 0.643 nan 8.270 nan 0.000 0.440 70 N N -0.102 118.600 118.700 0.002 0.000 2.005 70 N HA -0.237 4.503 4.740 0.000 0.000 0.199 70 N C 1.723 177.234 175.510 0.002 0.000 1.054 70 N CA 2.369 55.420 53.050 0.002 0.000 0.864 70 N CB -0.378 38.111 38.487 0.002 0.000 1.063 70 N HN 0.036 nan 8.380 nan 0.000 0.428 71 S N -0.246 115.455 115.700 0.002 0.000 2.387 71 S HA -0.215 4.255 4.470 0.000 0.000 0.230 71 S C 1.843 176.444 174.600 0.001 0.000 1.035 71 S CA 1.604 59.805 58.200 0.001 0.000 1.014 71 S CB -0.430 62.771 63.200 0.002 0.000 0.836 71 S HN 0.413 nan 8.310 nan 0.000 0.466 72 K N 0.167 120.567 120.400 0.001 0.000 2.057 72 K HA -0.033 4.287 4.320 0.000 0.000 0.207 72 K C 2.093 178.694 176.600 0.001 0.000 1.049 72 K CA 1.531 57.819 56.287 0.001 0.000 0.931 72 K CB -0.238 32.263 32.500 0.001 0.000 0.714 72 K HN 0.410 nan 8.250 nan 0.000 0.440 73 L N 0.363 121.586 121.223 0.001 0.000 2.109 73 L HA -0.176 4.164 4.340 0.000 0.000 0.207 73 L C 2.567 179.438 176.870 0.001 0.000 1.086 73 L CA 0.415 55.255 54.840 0.001 0.000 0.760 73 L CB -0.378 41.681 42.059 0.001 0.000 0.910 73 L HN 0.264 nan 8.230 nan 0.000 0.437 74 M N 0.045 119.646 119.600 0.001 0.000 2.800 74 M HA -0.346 4.134 4.480 0.000 0.000 0.271 74 M C 2.277 178.577 176.300 0.001 0.000 1.059 74 M CA 2.021 57.322 55.300 0.001 0.000 1.071 74 M CB -1.183 31.418 32.600 0.001 0.000 1.227 74 M HN 0.287 nan 8.290 nan 0.000 0.505 75 E N -0.362 119.838 120.200 0.001 0.000 2.070 75 E HA -0.203 4.147 4.350 0.000 0.000 0.197 75 E C 1.568 178.168 176.600 0.000 0.000 1.004 75 E CA 2.239 58.639 56.400 0.000 0.000 0.805 75 E CB -0.032 29.668 29.700 0.001 0.000 0.744 75 E HN 0.698 nan 8.360 nan 0.000 0.451 76 T N -0.402 114.153 114.554 0.000 0.000 3.113 76 T HA -0.064 4.286 4.350 0.000 0.000 0.263 76 T C 1.679 176.379 174.700 0.000 0.000 1.143 76 T CA 0.382 62.482 62.100 0.000 0.000 1.090 76 T CB 0.204 69.072 68.868 0.000 0.000 0.922 76 T HN 0.112 nan 8.240 nan 0.000 0.521 77 L N 0.154 121.378 121.223 0.000 0.000 2.357 77 L HA 0.372 4.712 4.340 0.000 0.000 0.211 77 L C 2.199 179.070 176.870 0.000 0.000 1.075 77 L CA 1.125 55.965 54.840 0.000 0.000 0.830 77 L CB -0.562 41.498 42.059 0.000 0.000 0.996 77 L HN 0.214 nan 8.230 nan 0.000 0.467 78 K N 0.506 120.906 120.400 0.000 0.000 1.991 78 K HA -0.263 4.057 4.320 0.000 0.000 0.212 78 K C 1.780 178.380 176.600 0.000 0.000 1.049 78 K CA 1.772 58.059 56.287 0.000 0.000 0.932 78 K CB -0.272 32.228 32.500 0.000 0.000 0.717 78 K HN 0.261 nan 8.250 nan 0.000 0.441 79 E N -0.165 120.035 120.200 0.000 0.000 2.333 79 E HA -0.189 4.161 4.350 0.000 0.000 0.200 79 E C 1.042 177.642 176.600 0.000 0.000 1.010 79 E CA 0.994 57.394 56.400 0.000 0.000 0.841 79 E CB -0.004 29.696 29.700 0.000 0.000 0.757 79 E HN 0.462 nan 8.360 nan 0.000 0.508 80 A N -0.005 122.815 122.820 0.000 0.000 2.308 80 A HA 0.125 4.445 4.320 0.000 0.000 0.217 80 A C 1.837 179.421 177.584 -0.000 0.000 1.216 80 A CA -0.187 51.849 52.037 0.000 0.000 0.864 80 A CB 0.120 19.120 19.000 0.000 0.000 0.902 80 A HN 0.063 nan 8.150 nan 0.000 0.499 81 R N -0.219 120.281 120.500 -0.000 0.000 2.090 81 R HA -0.067 4.273 4.340 0.000 0.000 0.219 81 R C 2.365 178.665 176.300 -0.000 0.000 1.100 81 R CA 1.142 57.242 56.100 -0.000 0.000 0.991 81 R CB -0.211 30.089 30.300 -0.000 0.000 0.893 81 R HN 0.791 nan 8.270 nan 0.000 0.443 82 Q N 0.828 120.628 119.800 -0.000 0.000 2.291 82 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 82 Q C 1.305 177.304 176.000 -0.000 0.000 0.976 82 Q CA 1.487 57.290 55.803 -0.000 0.000 0.875 82 Q CB 0.118 28.856 28.738 -0.000 0.000 0.927 82 Q HN 0.435 nan 8.270 nan 0.000 0.450 83 Q N -0.400 119.400 119.800 -0.000 0.000 2.297 83 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 83 Q C 1.704 177.704 176.000 -0.000 0.000 0.931 83 Q CA 0.144 55.947 55.803 -0.000 0.000 0.885 83 Q CB 0.410 29.148 28.738 0.000 0.000 0.991 83 Q HN 0.303 nan 8.270 nan 0.000 0.498 84 L N 1.064 122.287 121.223 -0.000 0.000 2.611 84 L HA 0.086 4.426 4.340 0.000 0.000 0.229 84 L C 1.122 177.992 176.870 -0.000 0.000 1.137 84 L CA 0.491 55.331 54.840 -0.000 0.000 0.901 84 L CB 0.045 42.104 42.059 -0.000 0.000 1.098 84 L HN 0.282 nan 8.230 nan 0.000 0.456 85 L N -0.807 120.416 121.223 -0.000 0.000 2.453 85 L HA 0.175 4.515 4.340 0.000 0.000 0.190 85 L C 2.486 179.356 176.870 -0.000 0.000 1.093 85 L CA 1.209 56.048 54.840 -0.000 0.000 0.834 85 L CB -0.907 41.151 42.059 -0.000 0.000 1.090 85 L HN 0.175 nan 8.230 nan 0.000 0.489 86 A N 0.007 122.827 122.820 -0.000 0.000 2.024 86 A HA -0.200 4.120 4.320 0.000 0.000 0.220 86 A C 2.051 179.635 177.584 0.000 0.000 1.164 86 A CA 1.266 53.303 52.037 -0.000 0.000 0.643 86 A CB -0.575 18.425 19.000 -0.000 0.000 0.806 86 A HN 0.383 nan 8.150 nan 0.000 0.451 87 L N -0.626 120.597 121.223 0.000 0.000 2.179 87 L HA -0.029 4.311 4.340 0.000 0.000 0.208 87 L C 2.345 179.215 176.870 0.000 0.000 1.096 87 L CA 1.929 56.769 54.840 0.000 0.000 0.779 87 L CB -0.798 41.261 42.059 0.000 0.000 0.922 87 L HN 0.577 nan 8.230 nan 0.000 0.443 88 R N 0.632 121.132 120.500 0.000 0.000 2.061 88 R HA -0.200 4.140 4.340 0.000 0.000 0.230 88 R C 2.180 178.480 176.300 0.000 0.000 1.140 88 R CA 1.770 57.870 56.100 -0.000 0.000 0.940 88 R CB -0.285 30.014 30.300 -0.000 0.000 0.839 88 R HN 0.553 nan 8.270 nan 0.000 0.429 89 E N 0.371 120.571 120.200 -0.000 0.000 2.333 89 E HA -0.203 4.147 4.350 0.000 0.000 0.198 89 E C 0.880 177.480 176.600 0.000 0.000 1.007 89 E CA 1.233 57.633 56.400 -0.000 0.000 0.845 89 E CB -0.036 29.663 29.700 -0.000 0.000 0.766 89 E HN 0.537 nan 8.360 nan 0.000 0.507 90 E N 0.227 120.427 120.200 0.001 0.000 2.502 90 E HA -0.007 4.343 4.350 0.000 0.000 0.194 90 E C 1.301 177.902 176.600 0.001 0.000 1.062 90 E CA 0.232 56.633 56.400 0.001 0.000 0.867 90 E CB 0.748 30.449 29.700 0.001 0.000 0.888 90 E HN 0.187 nan 8.360 nan 0.000 0.510 91 V N 0.535 120.450 119.914 0.001 0.000 3.635 91 V HA -0.047 4.073 4.120 0.000 0.000 0.266 91 V C 1.315 177.410 176.094 0.001 0.000 1.316 91 V CA 0.525 62.826 62.300 0.001 0.000 1.060 91 V CB 0.444 32.268 31.823 0.001 0.000 0.820 91 V HN 0.100 nan 8.190 nan 0.000 0.447 92 D N 0.469 120.869 120.400 0.000 0.000 2.234 92 D HA -0.087 4.553 4.640 0.000 0.000 0.205 92 D C 2.180 178.480 176.300 0.000 0.000 0.962 92 D CA 0.767 54.767 54.000 0.000 0.000 0.855 92 D CB 0.156 40.956 40.800 -0.000 0.000 0.951 92 D HN 0.290 nan 8.370 nan 0.000 0.500 93 R N 0.562 121.062 120.500 0.001 0.000 2.119 93 R HA 0.048 4.388 4.340 0.000 0.000 0.222 93 R C 1.873 178.175 176.300 0.003 0.000 1.088 93 R CA 0.365 56.465 56.100 0.001 0.000 0.984 93 R CB -0.030 30.271 30.300 0.002 0.000 0.884 93 R HN 0.127 nan 8.270 nan 0.000 0.447 94 L N -0.002 121.223 121.223 0.003 0.000 2.675 94 L HA 0.107 4.447 4.340 0.000 0.000 0.239 94 L C 1.649 178.521 176.870 0.003 0.000 1.151 94 L CA 0.388 55.230 54.840 0.003 0.000 0.905 94 L CB 0.201 42.261 42.059 0.003 0.000 1.057 94 L HN 0.384 nan 8.230 nan 0.000 0.435 95 G N -0.355 108.446 108.800 0.002 0.000 2.742 95 G HA2 -0.022 3.938 3.960 0.000 0.000 0.204 95 G HA3 -0.022 3.938 3.960 0.000 0.000 0.204 95 G C 0.573 175.474 174.900 0.001 0.000 1.126 95 G CA -0.228 44.873 45.100 0.002 0.000 0.829 95 G HN 0.467 nan 8.290 nan 0.000 0.574 96 Q N 2.117 121.918 119.800 0.001 0.000 2.286 96 Q HA 0.329 4.669 4.340 0.000 0.000 0.290 96 Q C -2.288 173.714 176.000 0.002 0.000 1.049 96 Q CA -1.354 54.449 55.803 0.001 0.000 0.923 96 Q CB 0.289 29.026 28.738 -0.001 0.000 1.183 96 Q HN 0.104 nan 8.270 nan 0.000 0.383 97 P HA 0.094 nan 4.420 nan 0.000 0.271 97 P C -2.244 175.060 177.300 0.008 0.000 1.238 97 P CA -0.792 62.311 63.100 0.005 0.000 0.794 97 P CB -0.478 31.224 31.700 0.003 0.000 0.959 98 P HA 0.207 nan 4.420 nan 0.000 0.279 98 P C -0.657 176.657 177.300 0.023 0.000 1.276 98 P CA -0.322 62.791 63.100 0.022 0.000 0.801 98 P CB 0.717 32.434 31.700 0.028 0.000 1.127 99 S N -1.134 114.590 115.700 0.040 0.000 2.687 99 S HA 0.736 5.206 4.470 0.000 0.000 0.283 99 S C 0.310 174.950 174.600 0.066 0.000 1.170 99 S CA -0.538 57.679 58.200 0.029 0.000 1.008 99 S CB 1.380 64.594 63.200 0.024 0.000 1.026 99 S HN 0.755 nan 8.310 nan 0.000 0.541 100 G N -0.049 108.763 108.800 0.020 0.000 2.524 100 G HA2 0.635 4.595 3.960 0.000 0.000 0.310 100 G HA3 0.635 4.595 3.960 0.000 0.000 0.310 100 G C -1.927 172.983 174.900 0.016 0.000 1.279 100 G CA -0.529 44.613 45.100 0.070 0.000 0.974 100 G HN 0.569 nan 8.290 nan 0.000 0.484 101 Y N 0.051 120.356 120.300 0.008 0.000 2.364 101 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 101 Y C 0.757 176.674 175.900 0.028 0.000 0.975 101 Y CA -0.168 57.938 58.100 0.010 0.000 1.089 101 Y CB 2.842 41.305 38.460 0.005 0.000 1.192 101 Y HN 0.836 nan 8.280 nan 0.000 0.454 102 G N 1.126 110.012 108.800 0.143 0.000 2.692 102 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 102 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 102 G C -2.052 172.915 174.900 0.111 0.000 1.423 102 G CA -0.770 44.413 45.100 0.138 0.000 0.843 102 G HN 0.426 nan 8.290 nan 0.000 0.486 103 V N 0.649 120.642 119.914 0.132 0.000 2.532 103 V HA 0.566 4.686 4.120 0.000 0.000 0.295 103 V C 0.074 176.159 176.094 -0.015 0.000 1.041 103 V CA -0.800 61.545 62.300 0.075 0.000 0.926 103 V CB 1.471 33.369 31.823 0.124 0.000 0.992 103 V HN 0.774 nan 8.190 nan 0.000 0.457 104 L N 3.890 125.022 121.223 -0.152 0.000 2.326 104 L HA 0.461 4.801 4.340 0.000 0.000 0.278 104 L C 0.145 176.725 176.870 -0.483 0.000 1.092 104 L CA 0.511 55.214 54.840 -0.230 0.000 0.810 104 L CB 0.908 42.845 42.059 -0.203 0.000 1.153 104 L HN 0.524 nan 8.230 nan 0.000 0.439 105 L N 4.381 125.390 121.223 -0.358 0.000 2.334 105 L HA 0.615 4.955 4.340 0.000 0.000 0.195 105 L C 0.761 177.368 176.870 -0.437 0.000 1.281 105 L CA 1.179 55.730 54.840 -0.481 0.000 1.004 105 L CB -0.848 41.083 42.059 -0.214 0.000 1.119 105 L HN 0.796 nan 8.230 nan 0.000 0.575 106 A N -1.382 121.240 122.820 -0.330 0.000 2.309 106 A HA 0.633 4.953 4.320 0.000 0.000 0.317 106 A C -0.512 176.992 177.584 -0.134 0.000 1.134 106 A CA 0.112 51.992 52.037 -0.262 0.000 0.866 106 A CB 0.727 19.558 19.000 -0.283 0.000 1.329 106 A HN 0.347 nan 8.150 nan 0.000 0.477 107 T N -0.932 113.555 114.554 -0.112 0.000 2.767 107 T HA 0.505 4.855 4.350 0.000 0.000 0.284 107 T C -0.219 174.441 174.700 -0.066 0.000 0.973 107 T CA -0.403 61.664 62.100 -0.056 0.000 0.996 107 T CB 0.218 69.059 68.868 -0.045 0.000 0.927 107 T HN 0.561 nan 8.240 nan 0.000 0.456 108 H N 2.500 121.557 119.070 -0.023 0.000 2.495 108 H HA 0.192 4.748 4.556 -0.000 0.000 0.350 108 H C 0.798 176.123 175.328 -0.005 0.000 1.202 108 H CA 0.259 56.303 56.048 -0.007 0.000 1.322 108 H CB 1.783 31.543 29.762 -0.003 0.000 1.544 108 H HN 0.925 nan 8.280 nan 0.000 0.565 109 D N -0.337 120.144 120.400 0.136 0.000 2.224 109 D HA -0.123 4.517 4.640 0.000 0.000 0.205 109 D C 0.180 176.515 176.300 0.059 0.000 0.965 109 D CA 0.661 54.703 54.000 0.071 0.000 0.852 109 D CB 0.230 41.068 40.800 0.062 0.000 0.947 109 D HN 0.390 nan 8.370 nan 0.000 0.494 110 D N 0.729 121.170 120.400 0.068 0.000 1.962 110 D HA -0.007 4.633 4.640 0.000 0.000 0.273 110 D C 0.248 176.564 176.300 0.027 0.000 1.105 110 D CA 0.374 54.395 54.000 0.036 0.000 0.975 110 D CB -0.268 40.545 40.800 0.022 0.000 1.186 110 D HN -0.013 nan 8.370 nan 0.000 0.468 111 D N -1.009 119.400 120.400 0.015 0.000 2.643 111 D HA 0.149 4.789 4.640 0.000 0.000 0.244 111 D C -0.492 175.811 176.300 0.006 0.000 1.257 111 D CA -0.071 53.934 54.000 0.007 0.000 0.831 111 D CB -0.069 40.730 40.800 -0.002 0.000 1.043 111 D HN 0.179 nan 8.370 nan 0.000 0.488 112 T N -1.593 112.974 114.554 0.022 0.000 2.867 112 T HA 0.674 5.024 4.350 0.000 0.000 0.282 112 T C 0.145 174.869 174.700 0.041 0.000 1.000 112 T CA -0.762 61.348 62.100 0.017 0.000 1.042 112 T CB 1.879 70.746 68.868 -0.002 0.000 0.973 112 T HN -0.101 nan 8.240 nan 0.000 0.465 113 V N -0.726 119.198 119.914 0.016 0.000 2.925 113 V HA 0.611 4.731 4.120 0.000 0.000 0.311 113 V C -1.303 174.793 176.094 0.003 0.000 1.104 113 V CA -1.241 61.067 62.300 0.013 0.000 0.954 113 V CB 2.061 33.873 31.823 -0.019 0.000 1.022 113 V HN 0.800 nan 8.190 nan 0.000 0.427 114 D N 2.603 123.004 120.400 0.003 0.000 2.347 114 D HA 0.574 5.214 4.640 0.000 0.000 0.235 114 D C -0.094 176.183 176.300 -0.038 0.000 1.149 114 D CA 0.211 54.208 54.000 -0.005 0.000 0.850 114 D CB 1.506 42.316 40.800 0.017 0.000 1.061 114 D HN 0.868 nan 8.370 nan 0.000 0.487 115 V N 0.009 119.913 119.914 -0.017 0.000 2.823 115 V HA 0.594 4.714 4.120 0.000 0.000 0.312 115 V C -0.266 175.866 176.094 0.063 0.000 1.072 115 V CA -1.152 61.154 62.300 0.010 0.000 0.937 115 V CB 1.553 33.377 31.823 0.001 0.000 1.013 115 V HN 0.232 nan 8.190 nan 0.000 0.430 116 F N 1.995 121.933 119.950 -0.021 0.000 2.380 116 F HA 0.667 5.194 4.527 -0.000 0.000 0.325 116 F C 1.186 176.997 175.800 0.018 0.000 1.136 116 F CA 1.453 59.464 58.000 0.017 0.000 1.171 116 F CB 2.161 41.185 39.000 0.039 0.000 1.230 116 F HN 0.981 nan 8.300 nan 0.000 0.554 117 T N -0.323 114.374 114.554 0.238 0.000 3.404 117 T HA 0.096 4.446 4.350 0.000 0.000 0.110 117 T C -0.630 174.176 174.700 0.176 0.000 0.732 117 T CA -0.095 62.121 62.100 0.193 0.000 0.698 117 T CB -0.336 68.586 68.868 0.089 0.000 1.109 117 T HN 0.296 nan 8.240 nan 0.000 0.242 118 S N 1.551 117.303 115.700 0.087 0.000 2.681 118 S HA 0.478 4.948 4.470 0.000 0.000 0.313 118 S C 1.291 175.929 174.600 0.063 0.000 1.137 118 S CA 0.315 58.561 58.200 0.076 0.000 1.045 118 S CB 0.046 63.271 63.200 0.042 0.000 1.208 118 S HN 1.139 nan 8.310 nan 0.000 0.523 119 G N 3.657 112.542 108.800 0.141 0.000 2.587 119 G HA2 -0.373 3.587 3.960 0.000 0.000 0.246 119 G HA3 -0.373 3.587 3.960 0.000 0.000 0.246 119 G C 0.474 175.362 174.900 -0.020 0.000 1.058 119 G CA 1.042 46.230 45.100 0.147 0.000 0.658 119 G HN 0.708 nan 8.290 nan 0.000 0.538 120 R N -0.104 120.257 120.500 -0.232 0.000 3.067 120 R HA 0.819 5.159 4.340 0.000 0.000 0.222 120 R C -0.246 175.602 176.300 -0.755 0.000 1.551 120 R CA -0.568 55.265 56.100 -0.445 0.000 1.034 120 R CB 0.793 30.972 30.300 -0.202 0.000 1.889 120 R HN 0.208 nan 8.270 nan 0.000 0.526 121 K N 0.652 120.777 120.400 -0.458 0.000 2.463 121 K HA 0.424 4.744 4.320 0.000 0.000 0.255 121 K C -1.459 175.045 176.600 -0.161 0.000 0.942 121 K CA -0.384 55.693 56.287 -0.350 0.000 0.814 121 K CB 1.485 33.839 32.500 -0.244 0.000 1.122 121 K HN 0.570 nan 8.250 nan 0.000 0.425 122 M N 2.739 122.276 119.600 -0.106 0.000 2.484 122 M HA 0.456 4.936 4.480 0.000 0.000 0.289 122 M C -0.745 175.532 176.300 -0.038 0.000 1.206 122 M CA -0.824 54.438 55.300 -0.062 0.000 0.892 122 M CB 2.682 35.248 32.600 -0.057 0.000 1.712 122 M HN 0.373 nan 8.290 nan 0.000 0.462 123 R N 2.891 123.370 120.500 -0.034 0.000 2.407 123 R HA 0.862 5.202 4.340 0.000 0.000 0.303 123 R C -1.254 175.027 176.300 -0.032 0.000 0.981 123 R CA -0.498 55.584 56.100 -0.030 0.000 0.905 123 R CB 1.258 31.532 30.300 -0.042 0.000 1.099 123 R HN 0.743 nan 8.270 nan 0.000 0.459 124 L N -1.302 119.905 121.223 -0.027 0.000 2.720 124 L HA 0.610 4.950 4.340 0.000 0.000 0.261 124 L C -0.482 176.374 176.870 -0.024 0.000 1.046 124 L CA -1.142 53.682 54.840 -0.027 0.000 0.886 124 L CB 1.815 43.858 42.059 -0.026 0.000 1.493 124 L HN 0.555 nan 8.230 nan 0.000 0.407 125 T N -1.740 112.800 114.554 -0.023 0.000 2.788 125 T HA 0.400 4.750 4.350 0.000 0.000 0.287 125 T C -0.169 174.517 174.700 -0.024 0.000 1.007 125 T CA -0.385 61.703 62.100 -0.021 0.000 1.005 125 T CB 1.276 70.132 68.868 -0.019 0.000 1.012 125 T HN 0.629 nan 8.240 nan 0.000 0.530 126 C N 1.983 121.270 119.300 -0.021 0.000 2.301 126 C HA 0.635 5.095 4.460 0.000 0.000 0.323 126 C C 0.908 175.884 174.990 -0.023 0.000 1.265 126 C CA -0.548 58.456 59.018 -0.025 0.000 1.503 126 C CB 0.516 28.243 27.740 -0.022 0.000 2.195 126 C HN 1.056 nan 8.230 nan 0.000 0.477 127 S N 4.923 120.607 115.700 -0.027 0.000 2.568 127 S HA 0.134 4.604 4.470 0.000 0.000 0.282 127 S C -1.041 173.546 174.600 -0.022 0.000 1.338 127 S CA -0.534 57.652 58.200 -0.024 0.000 1.045 127 S CB 0.727 63.910 63.200 -0.027 0.000 0.873 127 S HN 0.648 nan 8.310 nan 0.000 0.516 128 P HA -0.261 nan 4.420 nan 0.000 0.218 128 P C 0.944 178.233 177.300 -0.018 0.000 1.132 128 P CA 1.888 64.979 63.100 -0.016 0.000 0.968 128 P CB -0.420 31.272 31.700 -0.014 0.000 0.783 129 N N -0.057 118.631 118.700 -0.020 0.000 2.717 129 N HA -0.103 4.637 4.740 0.000 0.000 0.197 129 N C 0.206 175.701 175.510 -0.025 0.000 1.215 129 N CA 0.811 53.848 53.050 -0.021 0.000 0.949 129 N CB -1.305 37.169 38.487 -0.022 0.000 0.999 129 N HN 0.263 nan 8.380 nan 0.000 0.448 130 I N -3.257 117.297 120.570 -0.026 0.000 2.785 130 I HA 0.348 4.518 4.170 0.000 0.000 0.302 130 I C -0.956 175.147 176.117 -0.025 0.000 1.069 130 I CA -1.826 59.457 61.300 -0.030 0.000 1.045 130 I CB 1.246 39.222 38.000 -0.039 0.000 1.236 130 I HN -0.209 nan 8.210 nan 0.000 0.429 131 D N 4.045 124.430 120.400 -0.025 0.000 2.348 131 D HA 0.192 4.832 4.640 0.000 0.000 0.259 131 D C 1.362 177.652 176.300 -0.018 0.000 1.296 131 D CA 0.171 54.160 54.000 -0.019 0.000 0.931 131 D CB 1.101 41.890 40.800 -0.019 0.000 1.067 131 D HN 0.857 nan 8.370 nan 0.000 0.503 132 A N 3.261 126.073 122.820 -0.013 0.000 1.957 132 A HA -0.257 4.063 4.320 0.000 0.000 0.224 132 A C 1.900 179.478 177.584 -0.010 0.000 1.287 132 A CA 3.041 55.072 52.037 -0.009 0.000 0.682 132 A CB -0.321 18.677 19.000 -0.004 0.000 0.833 132 A HN 0.695 nan 8.150 nan 0.000 0.482 133 A N -2.546 120.269 122.820 -0.009 0.000 2.048 133 A HA 0.357 4.677 4.320 0.000 0.000 0.197 133 A C 1.550 179.128 177.584 -0.010 0.000 1.486 133 A CA 1.028 53.059 52.037 -0.009 0.000 1.029 133 A CB -0.313 18.685 19.000 -0.003 0.000 1.101 133 A HN 0.959 nan 8.150 nan 0.000 0.470 134 S N 1.337 117.032 115.700 -0.009 0.000 3.009 134 S HA 0.354 4.824 4.470 0.000 0.000 0.243 134 S C 0.246 174.838 174.600 -0.013 0.000 1.012 134 S CA -0.060 58.136 58.200 -0.006 0.000 1.113 134 S CB -1.501 61.696 63.200 -0.004 0.000 0.827 134 S HN 0.667 nan 8.310 nan 0.000 0.495 135 L N -1.901 119.309 121.223 -0.021 0.000 2.313 135 L HA 0.788 5.128 4.340 0.000 0.000 0.283 135 L C -0.515 176.341 176.870 -0.023 0.000 1.013 135 L CA -1.286 53.534 54.840 -0.033 0.000 0.816 135 L CB 1.065 43.092 42.059 -0.053 0.000 1.236 135 L HN -0.278 nan 8.230 nan 0.000 0.419 136 K N 1.895 122.294 120.400 -0.001 0.000 2.132 136 K HA 0.242 4.562 4.320 0.000 0.000 0.240 136 K C -0.172 176.447 176.600 0.033 0.000 1.036 136 K CA -0.421 55.894 56.287 0.046 0.000 0.888 136 K CB 0.327 32.902 32.500 0.125 0.000 1.071 136 K HN 0.461 nan 8.250 nan 0.000 0.502 137 K N 1.587 122.020 120.400 0.054 0.000 2.319 137 K HA 0.023 4.343 4.320 0.000 0.000 0.277 137 K C -0.057 176.530 176.600 -0.021 0.000 1.111 137 K CA 0.825 57.129 56.287 0.028 0.000 1.093 137 K CB -0.788 31.776 32.500 0.106 0.000 0.910 137 K HN 0.817 nan 8.250 nan 0.000 0.452 138 G N 3.555 112.214 108.800 -0.235 0.000 2.438 138 G HA2 -0.274 3.686 3.960 0.000 0.000 0.272 138 G HA3 -0.274 3.686 3.960 0.000 0.000 0.272 138 G C -0.290 174.518 174.900 -0.153 0.000 0.991 138 G CA 0.060 44.866 45.100 -0.491 0.000 1.348 138 G HN 0.680 nan 8.290 nan 0.000 0.483 139 Q N -0.099 119.656 119.800 -0.075 0.000 2.240 139 Q HA 0.770 5.110 4.340 0.000 0.000 0.260 139 Q C 0.278 176.253 176.000 -0.043 0.000 1.018 139 Q CA -0.845 54.901 55.803 -0.095 0.000 0.898 139 Q CB 0.891 29.385 28.738 -0.406 0.000 1.301 139 Q HN 0.259 nan 8.270 nan 0.000 0.469 140 T N 0.931 115.495 114.554 0.016 0.000 2.902 140 T HA 0.336 4.686 4.350 0.000 0.000 0.301 140 T C 0.214 174.894 174.700 -0.033 0.000 1.012 140 T CA -0.461 61.686 62.100 0.079 0.000 1.151 140 T CB 0.406 69.369 68.868 0.159 0.000 0.946 140 T HN 0.547 nan 8.240 nan 0.000 0.542 141 V N 1.234 121.118 119.914 -0.050 0.000 3.156 141 V HA 0.823 4.943 4.120 0.000 0.000 0.310 141 V C -0.869 175.078 176.094 -0.245 0.000 1.234 141 V CA -1.499 60.717 62.300 -0.140 0.000 1.065 141 V CB 2.374 34.129 31.823 -0.114 0.000 1.088 141 V HN 0.842 nan 8.190 nan 0.000 0.451 142 R N 0.116 120.450 120.500 -0.277 0.000 2.807 142 R HA 0.885 5.225 4.340 0.000 0.000 0.276 142 R C -1.814 174.359 176.300 -0.211 0.000 0.979 142 R CA -0.733 55.136 56.100 -0.385 0.000 0.928 142 R CB 2.028 32.049 30.300 -0.466 0.000 1.191 142 R HN 0.812 nan 8.270 nan 0.000 0.471 143 L N 1.887 123.003 121.223 -0.178 0.000 2.350 143 L HA 0.471 4.811 4.340 0.000 0.000 0.260 143 L C -0.063 176.767 176.870 -0.067 0.000 1.015 143 L CA -0.784 54.001 54.840 -0.092 0.000 0.821 143 L CB 1.961 43.988 42.059 -0.053 0.000 1.370 143 L HN 0.775 nan 8.230 nan 0.000 0.416 144 N N -0.046 118.627 118.700 -0.045 0.000 2.694 144 N HA 0.191 4.931 4.740 0.000 0.000 0.303 144 N C 0.605 176.105 175.510 -0.016 0.000 1.364 144 N CA -0.318 52.714 53.050 -0.031 0.000 0.862 144 N CB -0.039 38.431 38.487 -0.029 0.000 1.107 144 N HN 0.649 nan 8.380 nan 0.000 0.512 145 E N -0.155 120.037 120.200 -0.012 0.000 1.983 145 E HA 0.116 4.466 4.350 0.000 0.000 0.202 145 E C 0.937 177.532 176.600 -0.009 0.000 0.944 145 E CA 0.800 57.196 56.400 -0.007 0.000 0.903 145 E CB -0.674 29.022 29.700 -0.006 0.000 0.843 145 E HN 0.622 nan 8.360 nan 0.000 0.542 146 A N 0.682 123.496 122.820 -0.010 0.000 2.088 146 A HA 0.100 4.420 4.320 0.000 0.000 0.218 146 A C 0.000 177.575 177.584 -0.015 0.000 1.420 146 A CA 0.429 52.460 52.037 -0.011 0.000 1.371 146 A CB -1.629 17.364 19.000 -0.011 0.000 0.788 146 A HN 0.499 nan 8.150 nan 0.000 0.575 147 L N -0.975 120.238 121.223 -0.016 0.000 3.721 147 L HA -0.187 4.153 4.340 0.000 0.000 0.625 147 L C -0.238 176.617 176.870 -0.024 0.000 1.186 147 L CA 0.519 55.347 54.840 -0.019 0.000 0.961 147 L CB -2.446 39.604 42.059 -0.016 0.000 1.418 147 L HN 0.437 nan 8.230 nan 0.000 0.838 148 T N -0.360 114.176 114.554 -0.029 0.000 2.906 148 T HA 0.679 5.029 4.350 0.000 0.000 0.295 148 T C 0.165 174.839 174.700 -0.043 0.000 1.061 148 T CA -0.721 61.360 62.100 -0.032 0.000 1.000 148 T CB 2.634 71.486 68.868 -0.028 0.000 1.103 148 T HN 0.108 nan 8.240 nan 0.000 0.486 149 V N 2.278 122.164 119.914 -0.047 0.000 2.686 149 V HA 0.404 4.524 4.120 0.000 0.000 0.295 149 V C 1.152 177.208 176.094 -0.063 0.000 1.057 149 V CA -0.393 61.869 62.300 -0.062 0.000 1.012 149 V CB 1.037 32.823 31.823 -0.061 0.000 1.006 149 V HN 0.899 nan 8.190 nan 0.000 0.477 150 V N 0.190 120.055 119.914 -0.081 0.000 3.251 150 V HA 0.435 4.555 4.120 0.000 0.000 0.239 150 V C 0.381 176.427 176.094 -0.080 0.000 1.332 150 V CA 0.212 62.468 62.300 -0.073 0.000 1.224 150 V CB 0.117 31.896 31.823 -0.072 0.000 1.004 150 V HN 0.810 nan 8.190 nan 0.000 0.464 151 E N 0.154 120.290 120.200 -0.107 0.000 2.343 151 E HA 0.752 5.102 4.350 0.000 0.000 0.270 151 E C -0.710 175.821 176.600 -0.115 0.000 0.895 151 E CA -0.313 56.023 56.400 -0.106 0.000 0.767 151 E CB 2.389 32.017 29.700 -0.119 0.000 1.248 151 E HN 0.548 nan 8.360 nan 0.000 0.440 152 A N 1.596 124.356 122.820 -0.100 0.000 2.316 152 A HA 0.752 5.072 4.320 0.000 0.000 0.284 152 A C 0.202 177.713 177.584 -0.121 0.000 1.115 152 A CA 0.369 52.339 52.037 -0.111 0.000 0.812 152 A CB 1.114 20.056 19.000 -0.096 0.000 1.064 152 A HN 0.657 nan 8.150 nan 0.000 0.489 153 G N -0.495 108.213 108.800 -0.153 0.000 3.252 153 G HA2 0.615 4.575 3.960 0.000 0.000 0.181 153 G HA3 0.615 4.575 3.960 0.000 0.000 0.181 153 G C 0.062 174.816 174.900 -0.244 0.000 1.187 153 G CA 0.514 45.531 45.100 -0.137 0.000 0.886 153 G HN 0.824 nan 8.290 nan 0.000 0.615 154 T N -1.005 113.406 114.554 -0.238 0.000 2.482 154 T HA 0.554 4.904 4.350 0.000 0.000 0.211 154 T C -1.154 173.184 174.700 -0.603 0.000 0.922 154 T CA -0.175 61.698 62.100 -0.378 0.000 1.141 154 T CB 0.606 69.424 68.868 -0.083 0.000 2.503 154 T HN 0.140 nan 8.240 nan 0.000 0.487 155 F N 1.701 121.737 119.950 0.144 0.000 2.809 155 F HA 0.406 4.933 4.527 0.000 0.000 0.369 155 F C 0.029 175.996 175.800 0.278 0.000 1.225 155 F CA -1.488 56.673 58.000 0.270 0.000 1.201 155 F CB 0.496 39.623 39.000 0.211 0.000 1.527 155 F HN 0.539 nan 8.300 nan 0.000 0.565 156 E N 2.208 122.615 120.200 0.345 0.000 3.288 156 E HA 0.106 4.456 4.350 0.000 0.000 0.237 156 E C 0.019 176.624 176.600 0.007 0.000 0.958 156 E CA 0.286 56.736 56.400 0.083 0.000 0.947 156 E CB 0.359 30.028 29.700 -0.051 0.000 0.896 156 E HN 0.581 nan 8.360 nan 0.000 0.566 157 A N 5.157 128.003 122.820 0.043 0.000 3.158 157 A HA 0.452 4.772 4.320 0.000 0.000 0.319 157 A C -1.020 176.543 177.584 -0.035 0.000 1.204 157 A CA -0.325 51.734 52.037 0.035 0.000 0.992 157 A CB -0.036 19.029 19.000 0.109 0.000 1.110 157 A HN 0.498 nan 8.150 nan 0.000 0.519 158 V N -1.768 118.078 119.914 -0.113 0.000 2.823 158 V HA 0.950 5.070 4.120 0.000 0.000 0.296 158 V C 0.099 176.112 176.094 -0.135 0.000 1.250 158 V CA -0.033 62.208 62.300 -0.099 0.000 0.939 158 V CB 0.816 32.590 31.823 -0.081 0.000 1.062 158 V HN 1.746 nan 8.190 nan 0.000 0.433 159 G N 2.843 111.581 108.800 -0.102 0.000 2.470 159 G HA2 0.231 4.191 3.960 0.000 0.000 0.145 159 G HA3 0.231 4.191 3.960 0.000 0.000 0.145 159 G C -1.044 173.813 174.900 -0.073 0.000 1.223 159 G CA -0.033 45.005 45.100 -0.103 0.000 1.058 159 G HN 1.042 nan 8.290 nan 0.000 0.469 160 E N -0.152 120.013 120.200 -0.059 0.000 2.349 160 E HA 0.512 4.862 4.350 0.000 0.000 0.265 160 E C -0.680 175.920 176.600 -0.001 0.000 1.064 160 E CA -0.592 55.793 56.400 -0.025 0.000 0.886 160 E CB 0.703 30.409 29.700 0.010 0.000 1.036 160 E HN 0.244 nan 8.360 nan 0.000 0.413 161 I N 2.735 123.313 120.570 0.013 0.000 2.436 161 I HA 0.245 4.415 4.170 0.000 0.000 0.289 161 I C -0.450 175.695 176.117 0.047 0.000 1.010 161 I CA -0.397 60.919 61.300 0.025 0.000 1.098 161 I CB 1.196 39.204 38.000 0.013 0.000 1.266 161 I HN 0.389 nan 8.210 nan 0.000 0.434 162 S N 3.651 119.379 115.700 0.046 0.000 2.677 162 S HA 0.776 5.246 4.470 0.000 0.000 0.304 162 S C -0.128 174.491 174.600 0.033 0.000 1.108 162 S CA -0.723 57.505 58.200 0.047 0.000 0.944 162 S CB 2.138 65.366 63.200 0.047 0.000 1.127 162 S HN 0.629 nan 8.310 nan 0.000 0.511 163 T N 0.619 115.189 114.554 0.026 0.000 2.925 163 T HA 0.608 4.958 4.350 0.000 0.000 0.285 163 T C -0.782 173.926 174.700 0.014 0.000 1.021 163 T CA -0.723 61.388 62.100 0.018 0.000 1.042 163 T CB 0.909 69.786 68.868 0.014 0.000 1.037 163 T HN 0.323 nan 8.240 nan 0.000 0.481 164 L N 2.271 123.500 121.223 0.010 0.000 2.262 164 L HA 0.571 4.911 4.340 0.000 0.000 0.288 164 L C 0.985 177.855 176.870 -0.000 0.000 1.035 164 L CA -0.735 54.108 54.840 0.005 0.000 0.820 164 L CB 0.807 42.869 42.059 0.005 0.000 1.204 164 L HN 0.708 nan 8.230 nan 0.000 0.424 165 R N 3.468 123.966 120.500 -0.003 0.000 2.065 165 R HA 0.140 4.480 4.340 0.000 0.000 0.224 165 R C 0.099 176.394 176.300 -0.010 0.000 1.161 165 R CA 1.668 57.764 56.100 -0.007 0.000 0.923 165 R CB 0.088 30.383 30.300 -0.009 0.000 0.822 165 R HN 0.805 nan 8.270 nan 0.000 0.437 166 E N -0.466 119.726 120.200 -0.013 0.000 2.416 166 E HA 0.290 4.640 4.350 0.000 0.000 0.273 166 E C -0.906 175.682 176.600 -0.019 0.000 0.935 166 E CA -0.910 55.481 56.400 -0.016 0.000 0.784 166 E CB 1.459 31.149 29.700 -0.017 0.000 1.301 166 E HN 0.089 nan 8.360 nan 0.000 0.454 167 I N 0.634 121.191 120.570 -0.021 0.000 3.021 167 I HA 0.237 4.407 4.170 0.000 0.000 0.303 167 I C 0.478 176.577 176.117 -0.030 0.000 1.044 167 I CA -0.730 60.556 61.300 -0.025 0.000 1.266 167 I CB 0.095 38.080 38.000 -0.026 0.000 1.447 167 I HN 0.433 nan 8.210 nan 0.000 0.593 168 L N 1.593 122.795 121.223 -0.035 0.000 2.399 168 L HA 0.391 4.731 4.340 0.000 0.000 0.265 168 L C 1.594 178.442 176.870 -0.038 0.000 1.089 168 L CA -0.477 54.338 54.840 -0.041 0.000 0.802 168 L CB 1.465 43.490 42.059 -0.056 0.000 1.180 168 L HN 0.932 nan 8.230 nan 0.000 0.454 169 A N 1.912 124.710 122.820 -0.038 0.000 1.879 169 A HA -0.301 4.019 4.320 0.000 0.000 0.234 169 A C 1.156 178.719 177.584 -0.034 0.000 1.742 169 A CA 2.536 54.553 52.037 -0.034 0.000 0.775 169 A CB -0.923 18.057 19.000 -0.033 0.000 0.849 169 A HN 0.918 nan 8.150 nan 0.000 0.487 170 D N -1.042 119.341 120.400 -0.029 0.000 2.690 170 D HA 0.347 4.987 4.640 0.000 0.000 0.236 170 D C 0.912 177.179 176.300 -0.055 0.000 1.218 170 D CA 0.518 54.504 54.000 -0.023 0.000 0.829 170 D CB -1.211 39.598 40.800 0.016 0.000 1.009 170 D HN 1.161 nan 8.370 nan 0.000 0.482 171 G N 0.827 109.584 108.800 -0.073 0.000 2.416 171 G HA2 -0.324 3.636 3.960 0.000 0.000 0.301 171 G HA3 -0.324 3.636 3.960 0.000 0.000 0.301 171 G C 0.531 175.317 174.900 -0.189 0.000 0.985 171 G CA 0.648 45.674 45.100 -0.123 0.000 0.934 171 G HN 0.564 nan 8.290 nan 0.000 0.513 172 H N -1.403 117.663 119.070 -0.006 0.000 3.794 172 H HA 0.201 4.757 4.556 -0.000 0.000 0.258 172 H C 1.474 176.802 175.328 0.000 0.000 1.120 172 H CA 0.744 56.810 56.048 0.031 0.000 1.166 172 H CB 0.904 30.719 29.762 0.087 0.000 1.517 172 H HN 0.592 nan 8.280 nan 0.000 0.615 173 R N -0.148 120.382 120.500 0.050 0.000 2.836 173 R HA 0.800 5.140 4.340 0.000 0.000 0.269 173 R C -1.137 175.132 176.300 -0.052 0.000 1.010 173 R CA -0.842 55.222 56.100 -0.061 0.000 0.930 173 R CB 2.803 32.979 30.300 -0.207 0.000 1.218 173 R HN 0.080 nan 8.270 nan 0.000 0.473 174 A N 1.158 123.942 122.820 -0.061 0.000 2.594 174 A HA 0.542 4.862 4.320 0.000 0.000 0.295 174 A C -1.827 175.735 177.584 -0.038 0.000 1.071 174 A CA -0.667 51.345 52.037 -0.041 0.000 0.685 174 A CB 1.544 20.532 19.000 -0.021 0.000 1.285 174 A HN 0.475 nan 8.150 nan 0.000 0.405 175 L N 1.765 122.970 121.223 -0.031 0.000 2.281 175 L HA 0.586 4.926 4.340 0.000 0.000 0.285 175 L C -0.237 176.625 176.870 -0.012 0.000 1.074 175 L CA 0.159 54.984 54.840 -0.024 0.000 0.817 175 L CB 1.277 43.321 42.059 -0.025 0.000 1.168 175 L HN 0.696 nan 8.230 nan 0.000 0.434 176 V N 3.216 123.127 119.914 -0.005 0.000 2.735 176 V HA 0.694 4.814 4.120 0.000 0.000 0.310 176 V C -0.146 175.949 176.094 0.001 0.000 1.061 176 V CA -1.122 61.181 62.300 0.004 0.000 0.913 176 V CB 1.534 33.367 31.823 0.017 0.000 1.005 176 V HN 0.512 nan 8.190 nan 0.000 0.428 177 V N 1.315 121.230 119.914 0.002 0.000 2.649 177 V HA 0.906 5.026 4.120 0.000 0.000 0.292 177 V C 0.827 176.925 176.094 0.007 0.000 1.055 177 V CA 0.715 63.012 62.300 -0.004 0.000 1.023 177 V CB 0.488 32.308 31.823 -0.005 0.000 0.992 177 V HN 1.229 nan 8.190 nan 0.000 0.480 178 G N 2.370 111.165 108.800 -0.008 0.000 2.829 178 G HA2 0.335 4.295 3.960 0.000 0.000 0.173 178 G HA3 0.335 4.295 3.960 0.000 0.000 0.173 178 G C 0.534 175.454 174.900 0.033 0.000 1.476 178 G CA 0.345 45.456 45.100 0.017 0.000 1.072 178 G HN 1.096 nan 8.290 nan 0.000 0.577 179 H N -0.964 118.109 119.070 0.005 0.000 2.337 179 H HA 0.577 5.133 4.556 -0.000 0.000 0.311 179 H C 1.381 176.710 175.328 0.003 0.000 1.054 179 H CA 0.413 56.463 56.048 0.003 0.000 1.385 179 H CB -0.501 29.262 29.762 0.002 0.000 1.437 179 H HN 0.528 nan 8.280 nan 0.000 0.553 180 A N 1.505 124.078 122.820 -0.411 0.000 2.401 180 A HA 0.110 4.430 4.320 0.000 0.000 0.259 180 A C -0.697 176.777 177.584 -0.184 0.000 1.103 180 A CA -0.430 51.479 52.037 -0.213 0.000 0.789 180 A CB -0.161 18.697 19.000 -0.237 0.000 1.035 180 A HN 0.513 nan 8.150 nan 0.000 0.491 181 D N 2.186 122.533 120.400 -0.089 0.000 2.497 181 D HA 0.202 4.842 4.640 0.000 0.000 0.285 181 D C 0.130 176.385 176.300 -0.075 0.000 1.452 181 D CA 1.209 55.171 54.000 -0.063 0.000 1.132 181 D CB -0.243 40.535 40.800 -0.037 0.000 1.132 181 D HN 0.660 nan 8.370 nan 0.000 0.555 182 E N 0.334 120.483 120.200 -0.085 0.000 2.292 182 E HA 0.471 4.821 4.350 0.000 0.000 0.272 182 E C -0.824 175.750 176.600 -0.043 0.000 0.881 182 E CA -1.056 55.304 56.400 -0.067 0.000 0.754 182 E CB 1.851 31.499 29.700 -0.087 0.000 1.201 182 E HN 0.057 nan 8.360 nan 0.000 0.425 183 E N 2.420 122.602 120.200 -0.029 0.000 2.197 183 E HA 0.419 4.769 4.350 0.000 0.000 0.281 183 E C -0.538 176.053 176.600 -0.014 0.000 0.995 183 E CA -0.591 55.797 56.400 -0.020 0.000 0.808 183 E CB 1.529 31.217 29.700 -0.019 0.000 1.093 183 E HN 0.324 nan 8.360 nan 0.000 0.394 184 R N 1.188 121.683 120.500 -0.008 0.000 2.888 184 R HA 0.618 4.958 4.340 0.000 0.000 0.264 184 R C -1.366 174.930 176.300 -0.007 0.000 1.045 184 R CA -0.933 55.167 56.100 0.000 0.000 0.962 184 R CB 2.137 32.448 30.300 0.018 0.000 1.210 184 R HN 0.234 nan 8.270 nan 0.000 0.479 185 V N 2.527 122.435 119.914 -0.010 0.000 2.482 185 V HA 0.388 4.508 4.120 0.000 0.000 0.295 185 V C -0.842 175.233 176.094 -0.032 0.000 1.026 185 V CA -0.552 61.722 62.300 -0.042 0.000 0.856 185 V CB 1.890 33.666 31.823 -0.078 0.000 1.001 185 V HN 0.462 nan 8.190 nan 0.000 0.424 186 V N 2.605 122.505 119.914 -0.023 0.000 2.864 186 V HA 0.667 4.787 4.120 0.000 0.000 0.314 186 V C -0.732 175.344 176.094 -0.029 0.000 1.073 186 V CA -1.081 61.241 62.300 0.037 0.000 0.956 186 V CB 1.812 33.675 31.823 0.066 0.000 1.023 186 V HN 0.816 nan 8.190 nan 0.000 0.435 187 W N 1.842 122.924 121.300 -0.363 0.000 2.332 187 W HA 0.798 5.458 4.660 0.000 0.000 0.351 187 W C -0.670 175.486 176.519 -0.605 0.000 1.195 187 W CA -1.380 55.652 57.345 -0.522 0.000 1.334 187 W CB -0.153 28.844 29.460 -0.772 0.000 1.206 187 W HN 0.307 nan 8.180 nan 0.000 0.637 188 L N 2.143 123.300 121.223 -0.110 0.000 2.325 188 L HA 0.706 5.046 4.340 0.000 0.000 0.278 188 L C 0.515 177.365 176.870 -0.034 0.000 1.023 188 L CA -0.950 53.841 54.840 -0.081 0.000 0.811 188 L CB 0.841 42.897 42.059 -0.005 0.000 1.249 188 L HN 0.570 nan 8.230 nan 0.000 0.431 189 A N 1.016 123.828 122.820 -0.014 0.000 2.302 189 A HA 0.298 4.618 4.320 0.000 0.000 0.285 189 A C 0.774 178.299 177.584 -0.098 0.000 1.105 189 A CA -0.435 51.602 52.037 -0.000 0.000 0.816 189 A CB 0.262 19.118 19.000 -0.240 0.000 1.067 189 A HN 0.847 nan 8.150 nan 0.000 0.489 190 D N 1.088 121.468 120.400 -0.034 0.000 2.269 190 D HA -0.151 4.489 4.640 0.000 0.000 0.191 190 D C -1.108 175.149 176.300 -0.072 0.000 1.007 190 D CA 2.163 56.158 54.000 -0.007 0.000 0.855 190 D CB -1.560 39.276 40.800 0.060 0.000 0.979 190 D HN 0.393 nan 8.370 nan 0.000 0.452 191 P HA -0.014 nan 4.420 nan 0.000 0.311 191 P C 0.353 177.583 177.300 -0.117 0.000 1.543 191 P CA 0.659 63.679 63.100 -0.133 0.000 0.766 191 P CB -0.591 30.979 31.700 -0.215 0.000 1.711 192 L N -2.097 119.076 121.223 -0.083 0.000 3.017 192 L HA 0.202 4.542 4.340 0.000 0.000 0.265 192 L C 1.491 178.343 176.870 -0.031 0.000 1.128 192 L CA 0.170 54.977 54.840 -0.055 0.000 0.984 192 L CB 0.084 42.108 42.059 -0.058 0.000 1.464 192 L HN -0.025 nan 8.230 nan 0.000 0.556 193 I N -2.518 118.039 120.570 -0.021 0.000 4.312 193 I HA 0.428 4.598 4.170 0.000 0.000 0.324 193 I C 1.225 177.333 176.117 -0.015 0.000 1.298 193 I CA -0.354 60.934 61.300 -0.021 0.000 1.231 193 I CB -0.162 37.819 38.000 -0.031 0.000 1.152 193 I HN -0.082 nan 8.210 nan 0.000 0.421 194 A N 2.546 125.365 122.820 -0.003 0.000 2.573 194 A HA -0.013 4.307 4.320 0.000 0.000 0.250 194 A C 1.462 179.045 177.584 -0.001 0.000 1.049 194 A CA 0.254 52.294 52.037 0.006 0.000 0.767 194 A CB -0.099 18.911 19.000 0.016 0.000 0.965 194 A HN 0.455 nan 8.150 nan 0.000 0.514 195 E N 2.204 122.403 120.200 -0.002 0.000 2.181 195 E HA -0.248 4.102 4.350 0.000 0.000 0.225 195 E C 0.686 177.284 176.600 -0.004 0.000 1.073 195 E CA 1.985 58.382 56.400 -0.005 0.000 0.916 195 E CB -0.434 29.265 29.700 -0.003 0.000 0.793 195 E HN 0.963 nan 8.360 nan 0.000 0.472 196 D N 0.835 121.236 120.400 0.001 0.000 2.826 196 D HA -0.003 4.637 4.640 0.000 0.000 0.229 196 D C 0.026 176.327 176.300 0.001 0.000 1.091 196 D CA 0.298 54.299 54.000 0.002 0.000 1.061 196 D CB -0.628 40.176 40.800 0.006 0.000 1.155 196 D HN 0.077 nan 8.370 nan 0.000 0.450 197 L N 0.793 122.014 121.223 -0.003 0.000 2.356 197 L HA 0.354 4.694 4.340 0.000 0.000 0.277 197 L C -2.281 174.587 176.870 -0.004 0.000 0.996 197 L CA -2.099 52.739 54.840 -0.004 0.000 0.822 197 L CB 2.210 44.264 42.059 -0.007 0.000 1.256 197 L HN -0.174 nan 8.230 nan 0.000 0.413 198 P HA 0.053 nan 4.420 nan 0.000 0.269 198 P C -0.543 176.755 177.300 -0.004 0.000 1.217 198 P CA -0.060 63.038 63.100 -0.002 0.000 0.783 198 P CB 0.730 32.429 31.700 -0.000 0.000 0.898 199 D N -0.071 120.327 120.400 -0.004 0.000 2.339 199 D HA 0.163 4.803 4.640 0.000 0.000 0.217 199 D C 1.324 177.622 176.300 -0.003 0.000 1.050 199 D CA 0.554 54.552 54.000 -0.005 0.000 0.856 199 D CB -0.322 40.474 40.800 -0.006 0.000 0.922 199 D HN 0.583 nan 8.370 nan 0.000 0.518 200 G N 0.808 109.607 108.800 -0.002 0.000 2.233 200 G HA2 -0.360 3.600 3.960 0.000 0.000 0.270 200 G HA3 -0.360 3.600 3.960 0.000 0.000 0.270 200 G C 0.628 175.528 174.900 -0.001 0.000 1.011 200 G CA 0.698 45.798 45.100 -0.001 0.000 0.762 200 G HN 0.375 nan 8.290 nan 0.000 0.511 201 L N -2.826 118.396 121.223 -0.001 0.000 7.357 201 L HA -0.219 4.121 4.340 0.000 0.000 0.053 201 L C -0.786 176.083 176.870 -0.002 0.000 1.534 201 L CA 2.108 56.947 54.840 -0.002 0.000 1.544 201 L CB -1.411 40.648 42.059 -0.001 0.000 2.835 201 L HN 0.424 nan 8.230 nan 0.000 1.139 202 P HA 0.291 nan 4.420 nan 0.000 0.339 202 P C -0.521 176.779 177.300 -0.001 0.000 1.267 202 P CA -0.138 62.961 63.100 -0.001 0.000 0.801 202 P CB 0.559 32.258 31.700 -0.002 0.000 1.860 203 E N -1.833 118.367 120.200 -0.001 0.000 2.601 203 E HA 0.295 4.645 4.350 0.000 0.000 0.219 203 E C 1.475 178.076 176.600 0.000 0.000 0.964 203 E CA -0.061 56.340 56.400 0.000 0.000 1.050 203 E CB 0.054 29.754 29.700 0.000 0.000 1.068 203 E HN 0.295 nan 8.360 nan 0.000 0.496 204 A N 0.702 123.522 122.820 -0.000 0.000 2.019 204 A HA -0.037 4.283 4.320 0.000 0.000 0.219 204 A C 0.858 178.442 177.584 0.000 0.000 1.164 204 A CA 0.719 52.756 52.037 -0.000 0.000 0.644 204 A CB 0.130 19.130 19.000 -0.000 0.000 0.805 204 A HN 0.135 nan 8.150 nan 0.000 0.449 205 L N 0.225 121.448 121.223 0.000 0.000 2.322 205 L HA 0.455 4.795 4.340 0.000 0.000 0.281 205 L C -1.000 175.870 176.870 0.001 0.000 1.014 205 L CA -0.298 54.542 54.840 0.001 0.000 0.815 205 L CB 1.459 43.518 42.059 0.001 0.000 1.247 205 L HN 0.225 nan 8.230 nan 0.000 0.421 206 N N 2.080 120.781 118.700 0.001 0.000 2.272 206 N HA 0.517 5.257 4.740 0.000 0.000 0.305 206 N C -1.509 174.003 175.510 0.002 0.000 1.103 206 N CA -0.220 52.831 53.050 0.002 0.000 0.791 206 N CB 1.862 40.350 38.487 0.002 0.000 1.356 206 N HN 0.548 nan 8.380 nan 0.000 0.486 207 D N 0.811 121.212 120.400 0.003 0.000 3.463 207 D HA 0.039 4.679 4.640 0.000 0.000 0.117 207 D C -1.307 174.995 176.300 0.004 0.000 0.807 207 D CA -0.177 53.825 54.000 0.003 0.000 2.034 207 D CB -0.393 40.409 40.800 0.003 0.000 0.882 207 D HN 0.379 nan 8.370 nan 0.000 0.920 208 D N 0.292 120.694 120.400 0.004 0.000 2.369 208 D HA 0.037 4.677 4.640 0.000 0.000 0.211 208 D C 2.085 178.389 176.300 0.005 0.000 1.077 208 D CA 0.981 54.984 54.000 0.004 0.000 0.842 208 D CB 0.253 41.055 40.800 0.004 0.000 0.947 208 D HN 0.567 nan 8.370 nan 0.000 0.509 209 T N -0.671 113.887 114.554 0.006 0.000 2.883 209 T HA -0.256 4.094 4.350 0.000 0.000 0.266 209 T C 0.896 175.601 174.700 0.009 0.000 1.103 209 T CA 0.775 62.879 62.100 0.008 0.000 1.125 209 T CB -0.431 68.442 68.868 0.008 0.000 0.819 209 T HN 0.239 nan 8.240 nan 0.000 0.536 210 R N 1.413 121.917 120.500 0.008 0.000 2.474 210 R HA 0.603 4.943 4.340 0.000 0.000 0.295 210 R C -2.890 173.414 176.300 0.007 0.000 0.980 210 R CA -2.607 53.498 56.100 0.008 0.000 0.934 210 R CB -0.116 30.189 30.300 0.007 0.000 1.101 210 R HN 0.071 nan 8.270 nan 0.000 0.469 211 P HA -0.110 nan 4.420 nan 0.000 0.269 211 P C -0.495 176.806 177.300 0.001 0.000 1.200 211 P CA 0.287 63.390 63.100 0.004 0.000 0.779 211 P CB 0.452 32.156 31.700 0.007 0.000 0.841 212 R N -1.112 119.387 120.500 -0.003 0.000 3.123 212 R HA 0.420 4.760 4.340 0.000 0.000 0.268 212 R C -1.327 174.968 176.300 -0.008 0.000 0.962 212 R CA -1.086 55.011 56.100 -0.004 0.000 0.826 212 R CB 0.553 30.851 30.300 -0.003 0.000 1.532 212 R HN 0.133 nan 8.270 nan 0.000 0.445 213 K N 0.688 121.082 120.400 -0.009 0.000 2.118 213 K HA 0.404 4.724 4.320 0.000 0.000 0.267 213 K C -0.538 176.055 176.600 -0.011 0.000 0.991 213 K CA -0.687 55.593 56.287 -0.012 0.000 0.916 213 K CB 1.050 33.543 32.500 -0.012 0.000 1.041 213 K HN 0.407 nan 8.250 nan 0.000 0.455 214 L N 4.682 125.897 121.223 -0.014 0.000 2.485 214 L HA 0.145 4.485 4.340 0.000 0.000 0.279 214 L C 0.564 177.428 176.870 -0.010 0.000 1.124 214 L CA 0.125 54.958 54.840 -0.012 0.000 0.888 214 L CB 0.137 42.188 42.059 -0.013 0.000 1.217 214 L HN 0.477 nan 8.230 nan 0.000 0.464 215 R N 4.582 125.077 120.500 -0.007 0.000 2.531 215 R HA 0.289 4.628 4.340 0.000 0.000 0.273 215 R C -2.283 174.014 176.300 -0.005 0.000 1.070 215 R CA -1.446 54.650 56.100 -0.006 0.000 1.112 215 R CB 0.734 31.031 30.300 -0.005 0.000 1.049 215 R HN 0.268 nan 8.270 nan 0.000 0.508 216 P HA 0.176 nan 4.420 nan 0.000 0.281 216 P C -0.123 177.175 177.300 -0.003 0.000 1.286 216 P CA 0.187 63.284 63.100 -0.006 0.000 0.772 216 P CB 1.231 32.926 31.700 -0.008 0.000 0.862 217 G N 1.956 110.756 108.800 -0.001 0.000 2.227 217 G HA2 -0.129 3.831 3.960 0.000 0.000 0.168 217 G HA3 -0.129 3.831 3.960 0.000 0.000 0.168 217 G C -0.090 174.812 174.900 0.003 0.000 1.006 217 G CA -0.522 44.579 45.100 0.001 0.000 0.684 217 G HN 0.421 nan 8.290 nan 0.000 0.489 218 D N 0.656 121.059 120.400 0.004 0.000 2.423 218 D HA 0.655 5.295 4.640 0.000 0.000 0.255 218 D C 0.313 176.619 176.300 0.010 0.000 1.174 218 D CA 0.158 54.162 54.000 0.006 0.000 1.008 218 D CB 1.142 41.944 40.800 0.004 0.000 1.101 218 D HN 0.069 nan 8.370 nan 0.000 0.516 219 S N -0.059 115.648 115.700 0.012 0.000 2.456 219 S HA 0.620 5.090 4.470 0.000 0.000 0.316 219 S C -0.258 174.355 174.600 0.021 0.000 1.089 219 S CA -0.799 57.411 58.200 0.017 0.000 1.101 219 S CB 0.335 63.544 63.200 0.015 0.000 0.995 219 S HN 0.337 nan 8.310 nan 0.000 0.468 220 L N 1.055 122.296 121.223 0.029 0.000 2.350 220 L HA 0.833 5.173 4.340 0.000 0.000 0.260 220 L C -1.164 175.739 176.870 0.055 0.000 1.015 220 L CA -1.334 53.530 54.840 0.040 0.000 0.821 220 L CB 1.529 43.612 42.059 0.040 0.000 1.370 220 L HN 0.547 nan 8.230 nan 0.000 0.416 221 L N 2.890 124.158 121.223 0.076 0.000 2.287 221 L HA 0.829 5.169 4.340 0.000 0.000 0.287 221 L C -0.900 176.035 176.870 0.108 0.000 1.022 221 L CA -0.525 54.356 54.840 0.067 0.000 0.814 221 L CB 1.641 43.735 42.059 0.058 0.000 1.217 221 L HN 0.670 nan 8.230 nan 0.000 0.420 222 V N 3.118 123.068 119.914 0.060 0.000 2.925 222 V HA 0.562 4.682 4.120 0.000 0.000 0.311 222 V C -1.431 174.666 176.094 0.006 0.000 1.104 222 V CA -0.449 61.908 62.300 0.095 0.000 0.954 222 V CB 2.274 34.157 31.823 0.100 0.000 1.022 222 V HN 0.827 nan 8.190 nan 0.000 0.427 223 D N 3.625 124.032 120.400 0.013 0.000 2.514 223 D HA 0.347 4.987 4.640 0.000 0.000 0.267 223 D C 1.541 177.831 176.300 -0.017 0.000 1.165 223 D CA 0.700 54.655 54.000 -0.075 0.000 0.958 223 D CB 1.029 41.709 40.800 -0.199 0.000 0.992 223 D HN 0.908 nan 8.370 nan 0.000 0.506 224 T N -0.218 114.347 114.554 0.019 0.000 2.616 224 T HA -0.373 3.977 4.350 0.000 0.000 0.261 224 T C 1.858 176.585 174.700 0.045 0.000 1.105 224 T CA 1.076 63.206 62.100 0.050 0.000 1.159 224 T CB -0.143 68.761 68.868 0.060 0.000 0.856 224 T HN 0.239 nan 8.240 nan 0.000 0.449 225 K N 1.813 122.214 120.400 0.002 0.000 2.020 225 K HA -0.062 4.258 4.320 0.000 0.000 0.212 225 K C 2.862 179.412 176.600 -0.085 0.000 1.050 225 K CA 1.708 58.009 56.287 0.024 0.000 0.929 225 K CB -0.964 31.540 32.500 0.007 0.000 0.714 225 K HN 0.572 nan 8.250 nan 0.000 0.443 226 A N -0.293 122.270 122.820 -0.427 0.000 1.832 226 A HA 0.019 4.339 4.320 0.000 0.000 0.214 226 A C 1.787 179.436 177.584 0.109 0.000 1.200 226 A CA 2.537 54.128 52.037 -0.743 0.000 0.610 226 A CB -0.519 18.133 19.000 -0.580 0.000 0.842 226 A HN 0.479 nan 8.150 nan 0.000 0.444 227 G N -4.202 104.738 108.800 0.233 0.000 2.370 227 G HA2 -0.061 3.899 3.960 0.000 0.000 0.174 227 G HA3 -0.061 3.899 3.960 0.000 0.000 0.174 227 G C -0.092 175.070 174.900 0.437 0.000 1.002 227 G CA -0.025 45.312 45.100 0.395 0.000 0.730 227 G HN 0.417 nan 8.290 nan 0.000 0.497 228 Y N 0.748 121.200 120.300 0.253 0.000 2.528 228 Y HA 0.678 5.228 4.550 -0.000 0.000 0.335 228 Y C 0.431 176.527 175.900 0.326 0.000 1.093 228 Y CA -0.285 57.956 58.100 0.236 0.000 1.134 228 Y CB 2.289 40.786 38.460 0.062 0.000 1.253 228 Y HN 0.356 nan 8.280 nan 0.000 0.478 229 A N 2.496 125.477 122.820 0.269 0.000 2.287 229 A HA 0.507 4.827 4.320 0.000 0.000 0.317 229 A C -0.825 176.873 177.584 0.190 0.000 1.220 229 A CA -0.435 51.761 52.037 0.265 0.000 0.835 229 A CB -0.026 19.040 19.000 0.109 0.000 1.180 229 A HN 0.911 nan 8.150 nan 0.000 0.500 230 F N 0.879 120.836 119.950 0.012 0.000 2.731 230 F HA 0.230 4.757 4.527 0.000 0.000 0.298 230 F C 1.171 176.896 175.800 -0.125 0.000 1.106 230 F CA 1.021 58.993 58.000 -0.046 0.000 1.329 230 F CB 0.619 39.642 39.000 0.037 0.000 1.100 230 F HN 0.845 nan 8.300 nan 0.000 0.592 231 E N -1.285 118.961 120.200 0.077 0.000 2.100 231 E HA 0.170 4.520 4.350 0.000 0.000 0.252 231 E C -1.316 175.298 176.600 0.023 0.000 1.526 231 E CA -1.001 55.404 56.400 0.008 0.000 0.947 231 E CB 0.835 30.547 29.700 0.020 0.000 1.510 231 E HN -0.068 nan 8.360 nan 0.000 0.472 232 R N 0.196 120.703 120.500 0.012 0.000 2.691 232 R HA 0.707 5.047 4.340 0.000 0.000 0.259 232 R C -0.752 175.559 176.300 0.018 0.000 1.048 232 R CA -0.722 55.386 56.100 0.012 0.000 1.086 232 R CB 0.988 31.290 30.300 0.003 0.000 1.166 232 R HN 0.465 nan 8.270 nan 0.000 0.526 233 I N 2.505 123.084 120.570 0.015 0.000 2.743 233 I HA 0.253 4.423 4.170 0.000 0.000 0.292 233 I C -2.473 173.650 176.117 0.011 0.000 1.343 233 I CA -2.060 59.249 61.300 0.015 0.000 1.038 233 I CB 1.769 39.779 38.000 0.016 0.000 1.311 233 I HN 0.600 nan 8.210 nan 0.000 0.426 234 P HA 0.239 nan 4.420 nan 0.000 0.275 234 P C -0.743 176.562 177.300 0.007 0.000 1.227 234 P CA -0.481 62.624 63.100 0.008 0.000 0.781 234 P CB 1.583 33.288 31.700 0.007 0.000 0.906 235 L N 4.538 125.765 121.223 0.006 0.000 2.262 235 L HA 0.271 4.611 4.340 0.000 0.000 0.288 235 L C -0.814 176.059 176.870 0.005 0.000 1.035 235 L CA -0.645 54.199 54.840 0.006 0.000 0.820 235 L CB 1.012 43.074 42.059 0.006 0.000 1.204 235 L HN 0.035 nan 8.230 nan 0.000 0.424 236 V N 6.671 126.588 119.914 0.004 0.000 2.607 236 V HA 0.451 4.571 4.120 0.000 0.000 0.289 236 V C -1.543 174.553 176.094 0.003 0.000 1.053 236 V CA -0.924 61.379 62.300 0.004 0.000 0.996 236 V CB 0.829 32.654 31.823 0.004 0.000 0.995 236 V HN 0.774 nan 8.190 nan 0.000 0.476 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.002 0.000 0.800 237 P CB 0.000 31.701 31.700 0.002 0.000 0.726