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 2g2c_1_A DATA FIRST_RESID 2 DATA SEQUENCE HIKSAIIVVS DRISTGTREN KALPLLQRLX SDXXXXYSYE LISEVVVPEG DATA SEQUENCE YDTVVEAIAT ALKQGARFII TAGGTGIRAK NQTPEATASF IHTRCEGLEQ DATA SEQUENCE QILIHGXXXX XXXGLSRGIV GVTGRDDHAA LIVNAPSSSG GITDTWAVIS DATA SEQUENCE PVIPNIFEGL DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.225 175.328 -0.172 0.000 0.993 2 H CA 0.000 55.985 56.048 -0.104 0.000 1.023 2 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 3 I N 4.332 124.797 120.570 -0.176 0.000 2.306 3 I HA 0.143 4.313 4.170 0.001 0.000 0.288 3 I C 0.226 176.335 176.117 -0.013 0.000 1.036 3 I CA -0.479 60.669 61.300 -0.254 0.000 1.221 3 I CB 0.867 38.561 38.000 -0.510 0.000 1.385 3 I HN 0.167 nan 8.210 nan 0.000 0.472 4 K N 5.194 125.602 120.400 0.013 0.000 2.412 4 K HA 0.269 4.590 4.320 0.001 0.000 0.284 4 K C -0.314 176.374 176.600 0.147 0.000 1.046 4 K CA 0.046 56.381 56.287 0.080 0.000 0.999 4 K CB 0.598 33.124 32.500 0.042 0.000 0.941 4 K HN 0.508 nan 8.250 nan 0.000 0.474 5 S N 1.053 116.863 115.700 0.183 0.000 2.568 5 S HA 0.709 5.180 4.470 0.001 0.000 0.293 5 S C -1.044 173.611 174.600 0.093 0.000 1.089 5 S CA -0.954 57.386 58.200 0.233 0.000 0.945 5 S CB 2.048 65.512 63.200 0.440 0.000 1.077 5 S HN 0.691 nan 8.310 nan 0.000 0.485 6 A N 1.887 124.708 122.820 0.002 0.000 2.414 6 A HA 0.838 5.159 4.320 0.001 0.000 0.306 6 A C -1.102 176.415 177.584 -0.111 0.000 1.054 6 A CA -0.625 51.381 52.037 -0.052 0.000 0.724 6 A CB 0.717 19.675 19.000 -0.070 0.000 1.267 6 A HN 0.761 nan 8.150 nan 0.000 0.418 7 I N 1.948 122.469 120.570 -0.082 0.000 2.441 7 I HA 0.454 4.625 4.170 0.001 0.000 0.295 7 I C -0.867 175.201 176.117 -0.083 0.000 0.994 7 I CA -0.401 60.842 61.300 -0.095 0.000 1.144 7 I CB 1.774 39.731 38.000 -0.072 0.000 1.314 7 I HN 0.487 nan 8.210 nan 0.000 0.445 8 I N 6.684 127.200 120.570 -0.090 0.000 2.448 8 I HA 0.282 4.453 4.170 0.001 0.000 0.281 8 I C -0.666 175.417 176.117 -0.057 0.000 1.027 8 I CA -0.648 60.608 61.300 -0.073 0.000 1.111 8 I CB 1.763 39.711 38.000 -0.087 0.000 1.236 8 I HN 0.159 nan 8.210 nan 0.000 0.452 9 V N 7.198 127.085 119.914 -0.044 0.000 2.432 9 V HA 0.293 4.414 4.120 0.001 0.000 0.275 9 V C 0.106 176.185 176.094 -0.025 0.000 1.043 9 V CA -0.544 61.736 62.300 -0.033 0.000 0.925 9 V CB 1.761 33.566 31.823 -0.030 0.000 0.985 9 V HN 0.376 nan 8.190 nan 0.000 0.466 10 V N 4.709 124.612 119.914 -0.019 0.000 2.313 10 V HA 0.683 4.803 4.120 0.001 0.000 0.278 10 V C 0.016 176.107 176.094 -0.005 0.000 1.017 10 V CA 0.008 62.301 62.300 -0.012 0.000 0.823 10 V CB 1.161 32.977 31.823 -0.011 0.000 1.010 10 V HN 0.907 nan 8.190 nan 0.000 0.443 11 S N 2.765 118.463 115.700 -0.003 0.000 2.582 11 S HA 0.255 4.725 4.470 0.001 0.000 0.296 11 S C 0.174 174.774 174.600 0.001 0.000 1.118 11 S CA -0.608 57.592 58.200 -0.000 0.000 0.947 11 S CB 1.589 64.787 63.200 -0.004 0.000 1.131 11 S HN 0.664 nan 8.310 nan 0.000 0.453 12 D N 3.148 123.551 120.400 0.004 0.000 2.097 12 D HA -0.058 4.583 4.640 0.001 0.000 0.195 12 D C 1.948 178.250 176.300 0.002 0.000 0.989 12 D CA 1.152 55.155 54.000 0.005 0.000 0.827 12 D CB 0.097 40.901 40.800 0.007 0.000 0.966 12 D HN 0.478 nan 8.370 nan 0.000 0.456 13 R N 0.292 120.792 120.500 0.001 0.000 2.075 13 R HA 0.020 4.361 4.340 0.001 0.000 0.232 13 R C 2.581 178.879 176.300 -0.002 0.000 1.126 13 R CA 0.402 56.502 56.100 -0.000 0.000 0.963 13 R CB -0.560 29.740 30.300 -0.000 0.000 0.858 13 R HN 0.328 nan 8.270 nan 0.000 0.435 14 I N 0.309 120.877 120.570 -0.004 0.000 2.315 14 I HA -0.220 3.951 4.170 0.001 0.000 0.248 14 I C 2.604 178.717 176.117 -0.006 0.000 1.117 14 I CA 0.972 62.268 61.300 -0.006 0.000 1.404 14 I CB -0.362 37.633 38.000 -0.009 0.000 1.071 14 I HN 0.096 nan 8.210 nan 0.000 0.419 15 S N 0.586 116.284 115.700 -0.004 0.000 2.370 15 S HA -0.221 4.249 4.470 0.001 0.000 0.226 15 S C 2.166 176.764 174.600 -0.002 0.000 1.033 15 S CA 2.405 60.603 58.200 -0.003 0.000 1.011 15 S CB -0.450 62.749 63.200 -0.001 0.000 0.852 15 S HN 0.648 nan 8.310 nan 0.000 0.457 16 T N -2.884 111.669 114.554 -0.001 0.000 3.043 16 T HA 0.359 4.710 4.350 0.001 0.000 0.263 16 T C 1.565 176.264 174.700 -0.002 0.000 1.094 16 T CA 1.209 63.309 62.100 -0.001 0.000 1.127 16 T CB -0.113 68.756 68.868 0.001 0.000 0.905 16 T HN 0.948 nan 8.240 nan 0.000 0.490 17 G N 0.928 109.726 108.800 -0.003 0.000 2.179 17 G HA2 -0.274 3.686 3.960 0.001 0.000 0.220 17 G HA3 -0.274 3.686 3.960 0.001 0.000 0.220 17 G C 0.910 175.808 174.900 -0.004 0.000 0.990 17 G CA 0.675 45.773 45.100 -0.004 0.000 0.646 17 G HN 0.946 nan 8.290 nan 0.000 0.517 18 T N -2.271 112.281 114.554 -0.003 0.000 3.129 18 T HA 0.415 4.765 4.350 0.001 0.000 0.251 18 T C 0.835 175.533 174.700 -0.004 0.000 1.117 18 T CA 1.013 63.111 62.100 -0.003 0.000 1.034 18 T CB 0.490 69.358 68.868 -0.002 0.000 0.968 18 T HN 0.726 nan 8.240 nan 0.000 0.526 19 R N 0.669 121.166 120.500 -0.005 0.000 2.686 19 R HA 0.392 4.732 4.340 0.001 0.000 0.283 19 R C -1.211 175.084 176.300 -0.008 0.000 0.978 19 R CA -0.633 55.463 56.100 -0.006 0.000 0.897 19 R CB 1.313 31.610 30.300 -0.005 0.000 1.192 19 R HN 0.016 nan 8.270 nan 0.000 0.457 20 E N 1.964 122.159 120.200 -0.009 0.000 2.354 20 E HA 0.005 4.356 4.350 0.001 0.000 0.269 20 E C -0.579 176.013 176.600 -0.015 0.000 1.036 20 E CA -0.375 56.018 56.400 -0.012 0.000 0.876 20 E CB 0.818 30.511 29.700 -0.012 0.000 1.009 20 E HN 0.409 nan 8.360 nan 0.000 0.416 21 N N 2.532 121.221 118.700 -0.017 0.000 2.508 21 N HA -0.016 4.725 4.740 0.001 0.000 0.253 21 N C 0.255 175.749 175.510 -0.026 0.000 1.145 21 N CA 0.166 53.203 53.050 -0.021 0.000 0.973 21 N CB 0.170 38.643 38.487 -0.023 0.000 1.305 21 N HN 0.277 nan 8.380 nan 0.000 0.506 22 K N 1.646 122.030 120.400 -0.026 0.000 2.314 22 K HA 0.107 4.427 4.320 0.001 0.000 0.198 22 K C 1.520 178.095 176.600 -0.041 0.000 1.045 22 K CA 0.530 56.799 56.287 -0.031 0.000 0.988 22 K CB 0.306 32.791 32.500 -0.025 0.000 0.783 22 K HN 0.472 nan 8.250 nan 0.000 0.484 23 A N 1.614 124.411 122.820 -0.039 0.000 1.898 23 A HA -0.137 4.183 4.320 0.001 0.000 0.216 23 A C 2.072 179.615 177.584 -0.069 0.000 1.181 23 A CA 0.988 52.996 52.037 -0.049 0.000 0.620 23 A CB -0.413 18.565 19.000 -0.037 0.000 0.819 23 A HN 0.224 nan 8.150 nan 0.000 0.442 24 L N 0.921 122.108 121.223 -0.060 0.000 1.970 24 L HA -0.069 4.271 4.340 0.001 0.000 0.212 24 L C -0.626 176.194 176.870 -0.082 0.000 1.071 24 L CA 2.829 57.628 54.840 -0.068 0.000 0.751 24 L CB -1.273 40.756 42.059 -0.050 0.000 0.889 24 L HN 0.221 nan 8.230 nan 0.000 0.432 25 P HA -0.173 nan 4.420 nan 0.000 0.218 25 P C 2.082 179.321 177.300 -0.103 0.000 1.149 25 P CA 1.260 64.314 63.100 -0.076 0.000 0.817 25 P CB -0.191 31.476 31.700 -0.056 0.000 0.785 26 L N -0.134 121.026 121.223 -0.106 0.000 1.994 26 L HA -0.123 4.217 4.340 0.001 0.000 0.208 26 L C 2.551 179.285 176.870 -0.226 0.000 1.071 26 L CA 1.739 56.496 54.840 -0.137 0.000 0.745 26 L CB -1.631 40.363 42.059 -0.108 0.000 0.892 26 L HN -0.201 nan 8.230 nan 0.000 0.431 27 L N -0.731 120.354 121.223 -0.230 0.000 2.042 27 L HA -0.280 4.061 4.340 0.001 0.000 0.210 27 L C 2.702 179.350 176.870 -0.371 0.000 1.076 27 L CA 1.640 56.268 54.840 -0.354 0.000 0.749 27 L CB -0.632 41.286 42.059 -0.236 0.000 0.893 27 L HN 0.430 nan 8.230 nan 0.000 0.432 28 Q N -0.485 119.181 119.800 -0.223 0.000 2.124 28 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 28 Q C 2.376 178.265 176.000 -0.187 0.000 0.977 28 Q CA 1.453 57.153 55.803 -0.172 0.000 0.850 28 Q CB -0.107 28.569 28.738 -0.103 0.000 0.901 28 Q HN 0.468 nan 8.270 nan 0.000 0.429 29 R N 0.151 120.535 120.500 -0.193 0.000 2.075 29 R HA -0.034 4.306 4.340 0.001 0.000 0.232 29 R C 1.023 177.181 176.300 -0.236 0.000 1.126 29 R CA 0.488 56.486 56.100 -0.170 0.000 0.963 29 R CB -0.333 29.885 30.300 -0.137 0.000 0.858 29 R HN 0.158 nan 8.270 nan 0.000 0.435 39 S N -0.312 115.256 115.700 -0.220 0.000 2.570 39 S HA 0.700 5.170 4.470 0.001 0.000 0.270 39 S C -2.166 172.211 174.600 -0.372 0.000 1.149 39 S CA -0.992 57.000 58.200 -0.347 0.000 0.837 39 S CB 1.522 64.486 63.200 -0.393 0.000 1.124 39 S HN 0.703 nan 8.310 nan 0.000 0.465 40 Y N 0.906 121.168 120.300 -0.063 0.000 2.326 40 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 40 Y C 0.651 176.521 175.900 -0.050 0.000 1.023 40 Y CA -0.420 57.683 58.100 0.005 0.000 1.143 40 Y CB 1.207 39.744 38.460 0.128 0.000 1.183 40 Y HN 0.815 nan 8.280 nan 0.000 0.485 41 E N 4.263 124.535 120.200 0.119 0.000 2.063 41 E HA 0.225 4.575 4.350 0.001 0.000 0.265 41 E C -1.430 175.253 176.600 0.139 0.000 0.919 41 E CA -0.981 55.490 56.400 0.119 0.000 0.756 41 E CB 0.671 30.487 29.700 0.194 0.000 1.120 41 E HN 0.595 nan 8.360 nan 0.000 0.414 42 L N 7.109 128.401 121.223 0.115 0.000 2.515 42 L HA 0.113 4.453 4.340 0.001 0.000 0.281 42 L C 0.770 177.676 176.870 0.059 0.000 1.131 42 L CA 0.565 55.457 54.840 0.087 0.000 0.905 42 L CB 0.234 42.325 42.059 0.053 0.000 1.246 42 L HN 0.696 nan 8.230 nan 0.000 0.463 43 I N 1.123 121.726 120.570 0.054 0.000 3.427 43 I HA 0.271 4.441 4.170 0.001 0.000 0.288 43 I C 0.311 176.437 176.117 0.016 0.000 1.249 43 I CA 0.344 61.664 61.300 0.035 0.000 1.421 43 I CB -0.022 37.998 38.000 0.033 0.000 1.086 43 I HN 0.625 nan 8.210 nan 0.000 0.448 44 S N 1.275 116.980 115.700 0.009 0.000 2.543 44 S HA 0.617 5.088 4.470 0.001 0.000 0.274 44 S C -1.107 173.483 174.600 -0.016 0.000 1.149 44 S CA -0.736 57.460 58.200 -0.006 0.000 0.866 44 S CB 1.829 65.020 63.200 -0.014 0.000 1.111 44 S HN 0.433 nan 8.310 nan 0.000 0.457 45 E N 0.245 120.433 120.200 -0.020 0.000 2.292 45 E HA 0.764 5.114 4.350 0.001 0.000 0.272 45 E C -0.586 175.997 176.600 -0.028 0.000 0.881 45 E CA -1.027 55.355 56.400 -0.029 0.000 0.754 45 E CB 1.739 31.421 29.700 -0.029 0.000 1.201 45 E HN 1.470 nan 8.360 nan 0.000 0.425 46 V N -0.376 119.518 119.914 -0.034 0.000 3.159 46 V HA 0.860 4.980 4.120 0.001 0.000 0.308 46 V C -1.045 175.032 176.094 -0.029 0.000 1.190 46 V CA -0.988 61.295 62.300 -0.028 0.000 1.037 46 V CB 1.942 33.749 31.823 -0.028 0.000 1.060 46 V HN 0.607 nan 8.190 nan 0.000 0.437 47 V N 2.648 122.549 119.914 -0.022 0.000 2.495 47 V HA 0.799 4.919 4.120 0.001 0.000 0.298 47 V C -0.042 176.043 176.094 -0.015 0.000 1.031 47 V CA -0.084 62.205 62.300 -0.020 0.000 0.871 47 V CB 1.555 33.368 31.823 -0.016 0.000 0.988 47 V HN 1.272 nan 8.190 nan 0.000 0.432 48 V N 3.158 123.063 119.914 -0.014 0.000 2.914 48 V HA 0.790 4.910 4.120 0.001 0.000 0.314 48 V C -2.836 173.257 176.094 -0.002 0.000 1.084 48 V CA -2.864 59.431 62.300 -0.008 0.000 0.963 48 V CB 2.040 33.857 31.823 -0.010 0.000 1.025 48 V HN 0.645 nan 8.190 nan 0.000 0.432 49 P HA 0.191 nan 4.420 nan 0.000 0.271 49 P C -0.253 177.054 177.300 0.013 0.000 1.233 49 P CA -0.097 63.008 63.100 0.009 0.000 0.789 49 P CB 0.316 32.024 31.700 0.013 0.000 0.951 50 E N 0.264 120.474 120.200 0.016 0.000 2.418 50 E HA 0.404 4.754 4.350 0.001 0.000 0.261 50 E C 0.596 177.218 176.600 0.037 0.000 1.070 50 E CA 0.655 57.069 56.400 0.023 0.000 0.931 50 E CB 0.120 29.834 29.700 0.024 0.000 0.954 50 E HN 0.711 nan 8.360 nan 0.000 0.439 51 G N 0.598 109.428 108.800 0.051 0.000 2.347 51 G HA2 -0.151 3.809 3.960 0.001 0.000 0.321 51 G HA3 -0.151 3.809 3.960 0.001 0.000 0.321 51 G C -0.578 174.394 174.900 0.119 0.000 1.412 51 G CA -0.423 44.730 45.100 0.087 0.000 0.990 51 G HN 0.543 nan 8.290 nan 0.000 0.637 52 Y N 0.199 120.515 120.300 0.026 0.000 2.153 52 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 52 Y C 2.546 178.472 175.900 0.044 0.000 1.127 52 Y CA 2.660 60.781 58.100 0.035 0.000 1.131 52 Y CB 0.155 38.629 38.460 0.023 0.000 0.995 52 Y HN 0.512 nan 8.280 nan 0.000 0.505 53 D N -0.711 119.847 120.400 0.264 0.000 2.117 53 D HA -0.167 4.474 4.640 0.001 0.000 0.197 53 D C 2.241 178.582 176.300 0.068 0.000 0.987 53 D CA 2.130 56.232 54.000 0.170 0.000 0.829 53 D CB -0.639 40.250 40.800 0.148 0.000 0.961 53 D HN 0.548 nan 8.370 nan 0.000 0.460 54 T N -0.974 113.612 114.554 0.053 0.000 2.746 54 T HA -0.095 4.256 4.350 0.001 0.000 0.267 54 T C 2.254 176.954 174.700 -0.000 0.000 1.039 54 T CA 1.005 63.120 62.100 0.025 0.000 1.142 54 T CB -0.752 68.130 68.868 0.023 0.000 0.866 54 T HN -0.027 nan 8.240 nan 0.000 0.444 55 V N 1.350 121.252 119.914 -0.021 0.000 2.358 55 V HA -0.106 4.014 4.120 0.001 0.000 0.246 55 V C 2.949 179.018 176.094 -0.042 0.000 1.047 55 V CA 1.143 63.414 62.300 -0.048 0.000 1.035 55 V CB -0.746 31.041 31.823 -0.062 0.000 0.658 55 V HN 0.362 nan 8.190 nan 0.000 0.452 56 V N 0.247 120.127 119.914 -0.057 0.000 2.282 56 V HA -0.356 3.765 4.120 0.001 0.000 0.249 56 V C 2.492 178.670 176.094 0.141 0.000 1.057 56 V CA 2.577 64.933 62.300 0.093 0.000 1.032 56 V CB -0.603 31.193 31.823 -0.045 0.000 0.645 56 V HN 0.707 nan 8.190 nan 0.000 0.447 57 E N 0.074 120.313 120.200 0.065 0.000 2.077 57 E HA -0.226 4.124 4.350 0.001 0.000 0.193 57 E C 2.233 178.843 176.600 0.017 0.000 0.989 57 E CA 1.375 57.809 56.400 0.057 0.000 0.800 57 E CB -0.242 29.482 29.700 0.040 0.000 0.746 57 E HN 0.566 nan 8.360 nan 0.000 0.452 58 A N 1.028 123.839 122.820 -0.016 0.000 1.902 58 A HA -0.153 4.167 4.320 0.001 0.000 0.217 58 A C 2.162 179.680 177.584 -0.110 0.000 1.181 58 A CA 1.328 53.334 52.037 -0.052 0.000 0.623 58 A CB -0.569 18.398 19.000 -0.055 0.000 0.818 58 A HN 0.341 nan 8.150 nan 0.000 0.443 59 I N -0.416 120.045 120.570 -0.181 0.000 2.202 59 I HA -0.242 3.929 4.170 0.001 0.000 0.242 59 I C 2.988 178.871 176.117 -0.391 0.000 1.091 59 I CA 1.003 62.064 61.300 -0.398 0.000 1.368 59 I CB -0.386 37.153 38.000 -0.768 0.000 1.058 59 I HN 0.351 nan 8.210 nan 0.000 0.410 60 A N 0.394 123.102 122.820 -0.187 0.000 1.902 60 A HA -0.208 4.112 4.320 0.001 0.000 0.217 60 A C 2.381 179.963 177.584 -0.004 0.000 1.181 60 A CA 2.473 54.529 52.037 0.033 0.000 0.623 60 A CB -1.099 18.049 19.000 0.246 0.000 0.818 60 A HN 0.379 nan 8.150 nan 0.000 0.443 61 T N 0.254 114.798 114.554 -0.015 0.000 2.708 61 T HA -0.044 4.306 4.350 0.001 0.000 0.266 61 T C 2.242 176.921 174.700 -0.034 0.000 1.037 61 T CA 1.709 63.800 62.100 -0.013 0.000 1.146 61 T CB -0.480 68.381 68.868 -0.012 0.000 0.865 61 T HN 0.610 nan 8.240 nan 0.000 0.435 62 A N 1.124 123.902 122.820 -0.070 0.000 1.902 62 A HA -0.002 4.318 4.320 0.001 0.000 0.217 62 A C 2.311 179.860 177.584 -0.058 0.000 1.181 62 A CA 1.236 53.232 52.037 -0.069 0.000 0.623 62 A CB -0.870 18.069 19.000 -0.100 0.000 0.818 62 A HN 0.478 nan 8.150 nan 0.000 0.443 63 L N -0.767 120.406 121.223 -0.083 0.000 2.046 63 L HA -0.220 4.120 4.340 0.001 0.000 0.208 63 L C 2.588 179.456 176.870 -0.004 0.000 1.077 63 L CA 1.808 56.621 54.840 -0.044 0.000 0.747 63 L CB -0.442 41.587 42.059 -0.050 0.000 0.896 63 L HN 0.343 nan 8.230 nan 0.000 0.432 64 K N -0.219 120.184 120.400 0.005 0.000 2.103 64 K HA -0.202 4.118 4.320 0.001 0.000 0.207 64 K C 1.990 178.594 176.600 0.007 0.000 1.048 64 K CA 1.269 57.567 56.287 0.018 0.000 0.930 64 K CB -0.093 32.422 32.500 0.025 0.000 0.716 64 K HN 0.428 nan 8.250 nan 0.000 0.444 65 Q N -0.811 118.987 119.800 -0.003 0.000 2.482 65 Q HA 0.009 4.349 4.340 0.001 0.000 0.209 65 Q C 0.760 176.756 176.000 -0.008 0.000 0.961 65 Q CA 0.650 56.450 55.803 -0.004 0.000 0.945 65 Q CB 0.633 29.367 28.738 -0.006 0.000 1.012 65 Q HN 0.561 nan 8.270 nan 0.000 0.515 66 G N 0.372 109.166 108.800 -0.011 0.000 2.163 66 G HA2 -0.245 3.715 3.960 0.001 0.000 0.213 66 G HA3 -0.245 3.715 3.960 0.001 0.000 0.213 66 G C 0.187 175.083 174.900 -0.005 0.000 0.991 66 G CA -0.167 44.920 45.100 -0.021 0.000 0.653 66 G HN 0.490 nan 8.290 nan 0.000 0.518 67 A N 0.086 122.909 122.820 0.005 0.000 2.520 67 A HA 0.628 4.949 4.320 0.001 0.000 0.245 67 A C 1.266 178.888 177.584 0.063 0.000 1.072 67 A CA 0.847 52.903 52.037 0.031 0.000 0.761 67 A CB 0.147 19.152 19.000 0.008 0.000 1.004 67 A HN 0.489 nan 8.150 nan 0.000 0.499 68 R N 0.708 121.281 120.500 0.121 0.000 2.365 68 R HA 0.169 4.509 4.340 0.001 0.000 0.223 68 R C -0.942 175.623 176.300 0.441 0.000 0.899 68 R CA 0.188 56.425 56.100 0.228 0.000 1.059 68 R CB 0.506 30.926 30.300 0.200 0.000 1.086 68 R HN 0.645 nan 8.270 nan 0.000 0.522 69 F N 1.323 121.389 119.950 0.193 0.000 2.579 69 F HA 0.496 5.024 4.527 0.001 0.000 0.325 69 F C -1.332 174.553 175.800 0.141 0.000 1.162 69 F CA -1.421 56.727 58.000 0.247 0.000 0.946 69 F CB 1.019 40.225 39.000 0.345 0.000 1.211 69 F HN -0.238 nan 8.300 nan 0.000 0.447 70 I N 7.883 128.177 120.570 -0.460 0.000 2.418 70 I HA 0.471 4.641 4.170 0.001 0.000 0.287 70 I C -1.066 174.670 176.117 -0.636 0.000 1.008 70 I CA -0.796 60.228 61.300 -0.461 0.000 1.104 70 I CB 2.111 39.959 38.000 -0.252 0.000 1.264 70 I HN 0.597 nan 8.210 nan 0.000 0.438 71 I N 6.181 126.405 120.570 -0.577 0.000 2.436 71 I HA 0.445 4.616 4.170 0.001 0.000 0.289 71 I C 0.092 176.101 176.117 -0.181 0.000 1.010 71 I CA 0.019 61.101 61.300 -0.363 0.000 1.098 71 I CB 1.733 39.565 38.000 -0.280 0.000 1.266 71 I HN 0.674 nan 8.210 nan 0.000 0.434 72 T N 3.845 118.331 114.554 -0.113 0.000 2.945 72 T HA 0.859 5.209 4.350 0.001 0.000 0.286 72 T C -0.455 174.224 174.700 -0.035 0.000 1.025 72 T CA -0.747 61.309 62.100 -0.074 0.000 1.039 72 T CB 1.812 70.642 68.868 -0.065 0.000 1.068 72 T HN 0.747 nan 8.240 nan 0.000 0.497 73 A N 1.008 123.811 122.820 -0.028 0.000 2.357 73 A HA 0.901 5.222 4.320 0.001 0.000 0.295 73 A C 0.451 178.030 177.584 -0.008 0.000 1.121 73 A CA -0.126 51.905 52.037 -0.010 0.000 0.742 73 A CB 0.441 19.433 19.000 -0.014 0.000 1.181 73 A HN 2.245 nan 8.150 nan 0.000 0.454 74 G N 0.689 109.490 108.800 0.002 0.000 2.555 74 G HA2 0.499 4.459 3.960 0.001 0.000 0.686 74 G HA3 0.499 4.459 3.960 0.001 0.000 0.686 74 G C 0.971 175.875 174.900 0.007 0.000 1.275 74 G CA 0.664 45.767 45.100 0.004 0.000 0.871 74 G HN 2.694 nan 8.290 nan 0.000 0.603 75 G N -1.605 107.201 108.800 0.012 0.000 2.147 75 G HA2 0.083 4.043 3.960 0.001 0.000 0.244 75 G HA3 0.083 4.043 3.960 0.001 0.000 0.244 75 G C 1.202 176.116 174.900 0.023 0.000 1.005 75 G CA 1.771 46.881 45.100 0.018 0.000 0.713 75 G HN 2.583 nan 8.290 nan 0.000 0.515 76 T N -2.502 112.066 114.554 0.022 0.000 3.069 76 T HA 0.539 4.890 4.350 0.001 0.000 0.252 76 T C 1.618 176.334 174.700 0.027 0.000 1.053 76 T CA 1.095 63.211 62.100 0.027 0.000 0.964 76 T CB 0.849 69.733 68.868 0.026 0.000 1.005 76 T HN 1.202 nan 8.240 nan 0.000 0.532 77 G N 1.283 110.098 108.800 0.024 0.000 2.485 77 G HA2 0.483 4.443 3.960 0.001 0.000 0.260 77 G HA3 0.483 4.443 3.960 0.001 0.000 0.260 77 G C 0.315 175.229 174.900 0.025 0.000 1.459 77 G CA -0.473 44.641 45.100 0.023 0.000 1.060 77 G HN 0.248 nan 8.290 nan 0.000 0.546 78 I N -0.794 119.789 120.570 0.021 0.000 4.057 78 I HA 0.308 4.479 4.170 0.001 0.000 0.334 78 I C 1.456 177.585 176.117 0.020 0.000 1.308 78 I CA -0.602 60.711 61.300 0.021 0.000 1.125 78 I CB -0.156 37.854 38.000 0.017 0.000 1.034 78 I HN 0.218 nan 8.210 nan 0.000 0.401 79 R N 0.022 120.533 120.500 0.020 0.000 2.756 79 R HA 0.120 4.460 4.340 0.001 0.000 0.264 79 R C 1.743 178.057 176.300 0.023 0.000 1.026 79 R CA 0.507 56.618 56.100 0.019 0.000 1.121 79 R CB 0.367 30.677 30.300 0.018 0.000 0.999 79 R HN 0.274 nan 8.270 nan 0.000 0.449 80 A N 3.380 126.212 122.820 0.020 0.000 1.917 80 A HA -0.256 4.064 4.320 0.001 0.000 0.219 80 A C 1.711 179.315 177.584 0.033 0.000 1.182 80 A CA 2.074 54.124 52.037 0.022 0.000 0.633 80 A CB -0.486 18.523 19.000 0.015 0.000 0.819 80 A HN 0.830 nan 8.150 nan 0.000 0.448 81 K N -0.802 119.617 120.400 0.032 0.000 2.486 81 K HA 0.012 4.333 4.320 0.001 0.000 0.194 81 K C -0.446 176.183 176.600 0.048 0.000 1.033 81 K CA 0.440 56.752 56.287 0.041 0.000 1.004 81 K CB -0.203 32.316 32.500 0.032 0.000 0.798 81 K HN 0.210 nan 8.250 nan 0.000 0.495 82 N N 2.818 121.544 118.700 0.043 0.000 2.605 82 N HA 0.028 4.768 4.740 0.001 0.000 0.258 82 N C -0.321 175.224 175.510 0.060 0.000 1.156 82 N CA 0.196 53.271 53.050 0.043 0.000 1.008 82 N CB 1.118 39.625 38.487 0.033 0.000 1.354 82 N HN 0.262 nan 8.380 nan 0.000 0.509 83 Q N 0.076 119.921 119.800 0.075 0.000 2.135 83 Q HA 0.145 4.485 4.340 0.001 0.000 0.222 83 Q C 0.906 176.952 176.000 0.076 0.000 0.808 83 Q CA -0.008 55.865 55.803 0.117 0.000 1.049 83 Q CB 0.382 29.243 28.738 0.205 0.000 1.168 83 Q HN 0.383 nan 8.270 nan 0.000 0.483 84 T N 1.530 116.108 114.554 0.040 0.000 2.684 84 T HA -0.096 4.254 4.350 0.001 0.000 0.267 84 T C -0.993 173.719 174.700 0.021 0.000 1.036 84 T CA 1.379 63.486 62.100 0.012 0.000 1.148 84 T CB -0.847 68.025 68.868 0.006 0.000 0.863 84 T HN 0.225 nan 8.240 nan 0.000 0.436 85 P HA -0.023 nan 4.420 nan 0.000 0.216 85 P C 1.288 178.630 177.300 0.070 0.000 1.153 85 P CA 1.077 64.207 63.100 0.050 0.000 0.848 85 P CB -0.007 31.723 31.700 0.050 0.000 0.787 86 E N -0.174 120.087 120.200 0.102 0.000 2.051 86 E HA -0.129 4.222 4.350 0.001 0.000 0.192 86 E C 2.179 178.855 176.600 0.126 0.000 0.991 86 E CA 1.548 58.055 56.400 0.177 0.000 0.799 86 E CB -1.252 28.625 29.700 0.294 0.000 0.748 86 E HN 0.108 nan 8.360 nan 0.000 0.449 87 A N 0.338 123.107 122.820 -0.086 0.000 1.908 87 A HA -0.221 4.100 4.320 0.001 0.000 0.218 87 A C 2.378 179.961 177.584 -0.001 0.000 1.181 87 A CA 2.164 53.954 52.037 -0.411 0.000 0.627 87 A CB -1.098 17.656 19.000 -0.410 0.000 0.818 87 A HN 0.279 nan 8.150 nan 0.000 0.445 88 T N 0.333 114.931 114.554 0.073 0.000 2.746 88 T HA -0.022 4.328 4.350 0.001 0.000 0.267 88 T C 2.205 177.035 174.700 0.216 0.000 1.039 88 T CA 1.566 63.769 62.100 0.171 0.000 1.142 88 T CB -0.491 68.417 68.868 0.067 0.000 0.866 88 T HN 0.615 nan 8.240 nan 0.000 0.444 89 A N 1.959 124.852 122.820 0.121 0.000 2.024 89 A HA -0.128 4.192 4.320 0.001 0.000 0.220 89 A C 2.517 180.142 177.584 0.068 0.000 1.164 89 A CA 2.074 54.168 52.037 0.095 0.000 0.643 89 A CB -0.908 18.137 19.000 0.076 0.000 0.806 89 A HN 0.622 nan 8.150 nan 0.000 0.451 90 S N -1.396 114.312 115.700 0.014 0.000 2.469 90 S HA -0.072 4.399 4.470 0.001 0.000 0.238 90 S C 1.286 175.701 174.600 -0.308 0.000 0.998 90 S CA 1.272 59.373 58.200 -0.166 0.000 0.957 90 S CB -0.646 62.381 63.200 -0.289 0.000 0.764 90 S HN 0.443 nan 8.310 nan 0.000 0.514 91 F N 0.818 120.775 119.950 0.011 0.000 2.731 91 F HA 0.479 5.007 4.527 0.000 0.000 0.298 91 F C 0.595 176.421 175.800 0.044 0.000 1.106 91 F CA -0.702 57.312 58.000 0.022 0.000 1.329 91 F CB 0.202 39.207 39.000 0.007 0.000 1.100 91 F HN 0.133 nan 8.300 nan 0.000 0.592 92 I N 1.122 121.810 120.570 0.196 0.000 2.441 92 I HA -0.015 4.155 4.170 0.001 0.000 0.287 92 I C 1.575 177.775 176.117 0.138 0.000 1.049 92 I CA 0.180 61.576 61.300 0.159 0.000 1.381 92 I CB 0.562 38.631 38.000 0.114 0.000 1.409 92 I HN 0.218 nan 8.210 nan 0.000 0.523 93 H N 5.442 124.547 119.070 0.057 0.000 2.370 93 H HA 0.141 4.697 4.556 0.001 0.000 0.304 93 H C -0.327 175.014 175.328 0.022 0.000 1.055 93 H CA 0.895 56.965 56.048 0.036 0.000 1.373 93 H CB 0.985 30.768 29.762 0.036 0.000 1.423 93 H HN 0.502 nan 8.280 nan 0.000 0.533 94 T N 3.308 118.016 114.554 0.257 0.000 2.928 94 T HA 0.372 4.723 4.350 0.001 0.000 0.296 94 T C -0.281 174.470 174.700 0.085 0.000 1.000 94 T CA -0.815 61.382 62.100 0.161 0.000 0.989 94 T CB 2.428 71.420 68.868 0.206 0.000 1.005 94 T HN 0.127 nan 8.240 nan 0.000 0.442 95 R N 1.077 121.608 120.500 0.052 0.000 2.531 95 R HA 0.361 4.701 4.340 0.001 0.000 0.273 95 R C -0.403 175.910 176.300 0.022 0.000 1.070 95 R CA -0.412 55.710 56.100 0.036 0.000 1.112 95 R CB 0.721 31.038 30.300 0.028 0.000 1.049 95 R HN 0.651 nan 8.270 nan 0.000 0.508 96 C N 2.460 121.768 119.300 0.014 0.000 2.503 96 C HA 0.233 4.693 4.460 0.001 0.000 0.356 96 C C 1.469 176.461 174.990 0.003 0.000 1.168 96 C CA -0.629 58.389 59.018 -0.000 0.000 1.655 96 C CB -0.875 26.856 27.740 -0.014 0.000 1.660 96 C HN 0.779 nan 8.230 nan 0.000 0.484 97 E N 1.229 121.433 120.200 0.007 0.000 2.204 97 E HA -0.097 4.254 4.350 0.001 0.000 0.194 97 E C 2.259 178.862 176.600 0.006 0.000 0.989 97 E CA 1.138 57.543 56.400 0.009 0.000 0.824 97 E CB 0.123 29.829 29.700 0.010 0.000 0.756 97 E HN 0.869 nan 8.360 nan 0.000 0.477 98 G N 1.624 110.424 108.800 -0.000 0.000 2.446 98 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 98 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 98 G C 1.587 176.485 174.900 -0.005 0.000 1.168 98 G CA 0.508 45.606 45.100 -0.003 0.000 0.771 98 G HN 0.095 nan 8.290 nan 0.000 0.551 99 L N 0.105 121.322 121.223 -0.010 0.000 2.056 99 L HA -0.055 4.285 4.340 0.001 0.000 0.207 99 L C 2.911 179.784 176.870 0.004 0.000 1.078 99 L CA 1.310 56.142 54.840 -0.013 0.000 0.749 99 L CB -0.560 41.484 42.059 -0.024 0.000 0.901 99 L HN 0.307 nan 8.230 nan 0.000 0.433 100 E N 0.016 120.224 120.200 0.012 0.000 2.070 100 E HA -0.303 4.048 4.350 0.001 0.000 0.197 100 E C 2.232 178.847 176.600 0.025 0.000 1.004 100 E CA 1.469 57.883 56.400 0.023 0.000 0.805 100 E CB -0.173 29.541 29.700 0.023 0.000 0.744 100 E HN 0.564 nan 8.360 nan 0.000 0.451 101 Q N 0.451 120.262 119.800 0.020 0.000 2.084 101 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 101 Q C 2.186 178.203 176.000 0.029 0.000 0.978 101 Q CA 1.262 57.078 55.803 0.022 0.000 0.844 101 Q CB -0.052 28.696 28.738 0.015 0.000 0.898 101 Q HN 0.329 nan 8.270 nan 0.000 0.426 102 Q N 0.201 120.015 119.800 0.023 0.000 2.167 102 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 102 Q C 1.948 177.985 176.000 0.062 0.000 0.970 102 Q CA 0.835 56.657 55.803 0.032 0.000 0.855 102 Q CB 0.056 28.797 28.738 0.005 0.000 0.911 102 Q HN 0.396 nan 8.270 nan 0.000 0.438 103 I N -0.032 120.571 120.570 0.054 0.000 2.286 103 I HA -0.267 3.904 4.170 0.001 0.000 0.248 103 I C 1.986 178.163 176.117 0.100 0.000 1.115 103 I CA 0.642 61.993 61.300 0.086 0.000 1.392 103 I CB -0.088 37.953 38.000 0.067 0.000 1.065 103 I HN 0.236 nan 8.210 nan 0.000 0.418 104 L N 0.657 121.921 121.223 0.067 0.000 2.072 104 L HA -0.111 4.229 4.340 0.001 0.000 0.205 104 L C 2.262 179.164 176.870 0.053 0.000 1.079 104 L CA 1.735 56.607 54.840 0.053 0.000 0.752 104 L CB -0.408 41.674 42.059 0.038 0.000 0.906 104 L HN 0.110 nan 8.230 nan 0.000 0.436 105 I N -1.220 119.386 120.570 0.061 0.000 2.208 105 I HA -0.354 3.816 4.170 0.001 0.000 0.245 105 I C 2.560 178.726 176.117 0.081 0.000 1.097 105 I CA 1.602 62.937 61.300 0.059 0.000 1.363 105 I CB -0.537 37.496 38.000 0.056 0.000 1.051 105 I HN 0.418 nan 8.210 nan 0.000 0.413 106 H N 0.765 119.844 119.070 0.015 0.000 2.423 106 H HA -0.010 4.547 4.556 0.001 0.000 0.297 106 H C 1.241 176.582 175.328 0.023 0.000 1.075 106 H CA 1.018 57.077 56.048 0.019 0.000 1.342 106 H CB 0.120 29.895 29.762 0.021 0.000 1.395 106 H HN 0.310 nan 8.280 nan 0.000 0.530 116 L N 1.912 123.145 121.223 0.017 0.000 2.395 116 L HA 0.271 4.611 4.340 0.001 0.000 0.218 116 L C 1.619 178.502 176.870 0.021 0.000 1.130 116 L CA 0.577 55.428 54.840 0.017 0.000 0.826 116 L CB 0.134 42.202 42.059 0.016 0.000 0.941 116 L HN 0.252 nan 8.230 nan 0.000 0.451 117 S N 0.645 116.359 115.700 0.023 0.000 2.510 117 S HA 0.139 4.609 4.470 0.001 0.000 0.279 117 S C 1.028 175.645 174.600 0.028 0.000 1.284 117 S CA -0.357 57.859 58.200 0.027 0.000 1.059 117 S CB 0.389 63.608 63.200 0.031 0.000 0.901 117 S HN 0.279 nan 8.310 nan 0.000 0.491 118 R N 3.423 123.941 120.500 0.029 0.000 2.507 118 R HA 0.197 4.538 4.340 0.001 0.000 0.298 118 R C 1.114 177.433 176.300 0.033 0.000 0.999 118 R CA -0.098 56.020 56.100 0.030 0.000 1.082 118 R CB 0.271 30.589 30.300 0.031 0.000 1.246 118 R HN 0.668 nan 8.270 nan 0.000 0.553 119 G N 2.152 110.972 108.800 0.033 0.000 2.380 119 G HA2 0.233 4.193 3.960 0.001 0.000 0.242 119 G HA3 0.233 4.193 3.960 0.001 0.000 0.242 119 G C 0.338 175.259 174.900 0.035 0.000 1.298 119 G CA -0.275 44.845 45.100 0.034 0.000 0.878 119 G HN 0.276 nan 8.290 nan 0.000 0.542 120 I N -0.604 119.987 120.570 0.035 0.000 2.947 120 I HA 0.826 4.997 4.170 0.001 0.000 0.314 120 I C -0.714 175.425 176.117 0.036 0.000 1.028 120 I CA -1.259 60.063 61.300 0.036 0.000 1.077 120 I CB 2.323 40.347 38.000 0.040 0.000 1.274 120 I HN 0.233 nan 8.210 nan 0.000 0.485 121 V N 1.787 121.722 119.914 0.035 0.000 2.709 121 V HA 0.933 5.053 4.120 0.001 0.000 0.308 121 V C 0.221 176.335 176.094 0.033 0.000 1.062 121 V CA -0.069 62.253 62.300 0.036 0.000 0.901 121 V CB 1.165 33.006 31.823 0.030 0.000 1.003 121 V HN 1.201 nan 8.190 nan 0.000 0.425 122 G N 2.137 110.959 108.800 0.036 0.000 2.550 122 G HA2 0.698 4.658 3.960 0.001 0.000 0.293 122 G HA3 0.698 4.658 3.960 0.001 0.000 0.293 122 G C -1.392 173.529 174.900 0.034 0.000 1.402 122 G CA 0.030 45.152 45.100 0.038 0.000 0.784 122 G HN 1.204 nan 8.290 nan 0.000 0.482 123 V N -2.336 117.601 119.914 0.038 0.000 2.919 123 V HA 0.834 4.954 4.120 0.001 0.000 0.316 123 V C 1.037 177.178 176.094 0.078 0.000 1.077 123 V CA 0.235 62.548 62.300 0.023 0.000 0.977 123 V CB 1.436 33.232 31.823 -0.046 0.000 1.039 123 V HN 1.355 nan 8.190 nan 0.000 0.441 124 T N -1.190 113.407 114.554 0.073 0.000 3.107 124 T HA 0.605 4.955 4.350 0.001 0.000 0.249 124 T C 0.710 175.464 174.700 0.091 0.000 1.096 124 T CA 0.533 62.711 62.100 0.129 0.000 1.012 124 T CB -0.448 68.500 68.868 0.133 0.000 0.977 124 T HN 1.761 nan 8.240 nan 0.000 0.527 125 G N 0.249 109.009 108.800 -0.067 0.000 2.427 125 G HA2 0.518 4.478 3.960 0.001 0.000 0.306 125 G HA3 0.518 4.478 3.960 0.001 0.000 0.306 125 G C -1.599 173.062 174.900 -0.397 0.000 1.280 125 G CA -1.054 43.857 45.100 -0.315 0.000 0.837 125 G HN 0.039 nan 8.290 nan 0.000 0.482 126 R N 1.125 121.408 120.500 -0.363 0.000 2.638 126 R HA 0.357 4.697 4.340 0.001 0.000 0.269 126 R C -1.160 175.066 176.300 -0.122 0.000 1.393 126 R CA -0.207 55.750 56.100 -0.238 0.000 1.531 126 R CB 0.688 30.837 30.300 -0.253 0.000 1.327 126 R HN 0.868 nan 8.270 nan 0.000 0.709 127 D N -2.051 118.308 120.400 -0.069 0.000 2.838 127 D HA 0.003 4.644 4.640 0.001 0.000 0.334 127 D C 0.237 176.569 176.300 0.053 0.000 1.315 127 D CA -0.569 53.421 54.000 -0.017 0.000 0.917 127 D CB -0.038 40.742 40.800 -0.034 0.000 1.435 127 D HN -0.100 nan 8.370 nan 0.000 0.517 128 D N -1.771 118.688 120.400 0.098 0.000 2.352 128 D HA -0.082 4.558 4.640 0.001 0.000 0.232 128 D C 0.532 177.004 176.300 0.287 0.000 1.055 128 D CA 0.773 54.878 54.000 0.173 0.000 0.891 128 D CB -0.554 40.333 40.800 0.146 0.000 0.897 128 D HN 0.565 nan 8.370 nan 0.000 0.529 129 H N -0.771 118.323 119.070 0.040 0.000 2.622 129 H HA 0.424 4.981 4.556 0.001 0.000 0.269 129 H C 0.573 175.937 175.328 0.059 0.000 0.977 129 H CA -0.116 55.960 56.048 0.047 0.000 1.179 129 H CB 0.899 30.681 29.762 0.033 0.000 1.458 129 H HN 0.147 nan 8.280 nan 0.000 0.531 130 A N 1.517 124.433 122.820 0.160 0.000 2.407 130 A HA 0.553 4.873 4.320 0.001 0.000 0.248 130 A C 0.192 177.854 177.584 0.130 0.000 1.082 130 A CA 0.017 52.111 52.037 0.095 0.000 0.785 130 A CB 0.227 19.232 19.000 0.007 0.000 1.020 130 A HN 0.338 nan 8.150 nan 0.000 0.489 131 A N 0.960 123.846 122.820 0.110 0.000 2.337 131 A HA 0.650 4.971 4.320 0.001 0.000 0.331 131 A C -0.657 176.987 177.584 0.099 0.000 1.137 131 A CA -0.545 51.584 52.037 0.154 0.000 0.807 131 A CB 0.858 19.922 19.000 0.107 0.000 1.250 131 A HN 1.445 nan 8.150 nan 0.000 0.468 132 L N 2.305 123.626 121.223 0.165 0.000 2.275 132 L HA 0.667 5.008 4.340 0.001 0.000 0.288 132 L C -0.877 176.084 176.870 0.151 0.000 1.046 132 L CA -0.026 54.889 54.840 0.123 0.000 0.805 132 L CB 0.493 42.632 42.059 0.134 0.000 1.193 132 L HN 0.544 nan 8.230 nan 0.000 0.426 133 I N 5.601 126.205 120.570 0.057 0.000 2.433 133 I HA 0.511 4.681 4.170 0.001 0.000 0.292 133 I C -0.946 175.177 176.117 0.011 0.000 1.001 133 I CA -0.911 60.374 61.300 -0.025 0.000 1.119 133 I CB 2.003 39.970 38.000 -0.055 0.000 1.289 133 I HN 0.253 nan 8.210 nan 0.000 0.438 134 V N 5.201 125.099 119.914 -0.027 0.000 2.577 134 V HA 0.291 4.412 4.120 0.001 0.000 0.303 134 V C -0.414 175.680 176.094 -0.000 0.000 1.042 134 V CA -0.755 61.566 62.300 0.035 0.000 0.872 134 V CB 1.965 33.872 31.823 0.140 0.000 0.998 134 V HN 0.706 nan 8.190 nan 0.000 0.423 135 N N 3.182 121.893 118.700 0.019 0.000 2.439 135 N HA 0.658 5.398 4.740 0.001 0.000 0.249 135 N C -0.172 175.361 175.510 0.038 0.000 1.003 135 N CA -0.236 52.823 53.050 0.015 0.000 0.942 135 N CB 1.645 40.143 38.487 0.018 0.000 1.115 135 N HN 0.843 nan 8.380 nan 0.000 0.505 136 A N 3.645 126.489 122.820 0.040 0.000 2.294 136 A HA 0.664 4.984 4.320 0.001 0.000 0.330 136 A C -2.312 175.295 177.584 0.038 0.000 1.133 136 A CA -1.609 50.462 52.037 0.057 0.000 0.836 136 A CB 0.564 19.611 19.000 0.079 0.000 1.190 136 A HN 0.374 nan 8.150 nan 0.000 0.492 137 P HA 0.193 nan 4.420 nan 0.000 0.274 137 P C 0.702 178.015 177.300 0.022 0.000 1.260 137 P CA -0.133 62.985 63.100 0.030 0.000 0.793 137 P CB 0.515 32.235 31.700 0.033 0.000 1.048 138 S N -1.272 114.437 115.700 0.015 0.000 2.406 138 S HA -0.042 4.428 4.470 0.001 0.000 0.228 138 S C 0.950 175.554 174.600 0.007 0.000 1.020 138 S CA 0.785 58.990 58.200 0.008 0.000 0.965 138 S CB -0.626 62.577 63.200 0.006 0.000 0.798 138 S HN 0.689 nan 8.310 nan 0.000 0.488 139 S N 1.145 116.852 115.700 0.012 0.000 2.576 139 S HA 0.279 4.750 4.470 0.001 0.000 0.276 139 S C 1.069 175.676 174.600 0.011 0.000 1.339 139 S CA -0.535 57.671 58.200 0.010 0.000 1.039 139 S CB 1.264 64.472 63.200 0.013 0.000 0.902 139 S HN 0.126 nan 8.310 nan 0.000 0.516 140 S N 2.808 118.510 115.700 0.004 0.000 2.368 140 S HA -0.014 4.456 4.470 0.001 0.000 0.225 140 S C 2.125 176.735 174.600 0.017 0.000 1.030 140 S CA 1.298 59.499 58.200 0.002 0.000 0.999 140 S CB -1.110 62.084 63.200 -0.009 0.000 0.844 140 S HN 0.971 nan 8.310 nan 0.000 0.459 141 G N 1.209 110.021 108.800 0.020 0.000 2.418 141 G HA2 -0.068 3.893 3.960 0.001 0.000 0.217 141 G HA3 -0.068 3.893 3.960 0.001 0.000 0.217 141 G C 1.424 176.354 174.900 0.050 0.000 1.158 141 G CA 0.946 46.065 45.100 0.031 0.000 0.771 141 G HN 0.562 nan 8.290 nan 0.000 0.545 142 G N 0.934 109.761 108.800 0.045 0.000 2.402 142 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 142 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 142 G C 1.770 176.721 174.900 0.085 0.000 1.162 142 G CA 0.729 45.865 45.100 0.060 0.000 0.777 142 G HN 0.437 nan 8.290 nan 0.000 0.539 143 I N 1.590 122.204 120.570 0.073 0.000 2.226 143 I HA -0.198 3.972 4.170 0.001 0.000 0.245 143 I C 3.240 179.447 176.117 0.150 0.000 1.100 143 I CA 1.802 63.160 61.300 0.096 0.000 1.374 143 I CB -0.414 37.610 38.000 0.039 0.000 1.057 143 I HN 0.341 nan 8.210 nan 0.000 0.413 144 T N -2.491 112.134 114.554 0.118 0.000 2.867 144 T HA -0.155 4.196 4.350 0.001 0.000 0.268 144 T C 1.557 176.397 174.700 0.233 0.000 1.057 144 T CA 1.298 63.495 62.100 0.162 0.000 1.136 144 T CB -0.349 68.581 68.868 0.103 0.000 0.874 144 T HN 0.195 nan 8.240 nan 0.000 0.466 145 D N 1.229 121.754 120.400 0.207 0.000 2.117 145 D HA -0.027 4.614 4.640 0.001 0.000 0.198 145 D C 2.358 178.795 176.300 0.227 0.000 0.982 145 D CA 1.418 55.584 54.000 0.277 0.000 0.828 145 D CB -0.684 40.243 40.800 0.213 0.000 0.967 145 D HN 0.404 nan 8.370 nan 0.000 0.464 146 T N 0.255 114.924 114.554 0.192 0.000 2.708 146 T HA -0.166 4.184 4.350 0.001 0.000 0.266 146 T C 1.641 176.444 174.700 0.170 0.000 1.037 146 T CA 0.748 62.946 62.100 0.163 0.000 1.146 146 T CB -0.282 68.687 68.868 0.169 0.000 0.865 146 T HN 0.352 nan 8.240 nan 0.000 0.435 147 W N 1.830 123.160 121.300 0.050 0.000 2.358 147 W HA -0.132 4.528 4.660 0.000 0.000 0.303 147 W C 2.539 179.063 176.519 0.008 0.000 1.208 147 W CA 1.173 58.542 57.345 0.039 0.000 1.274 147 W CB -0.409 29.070 29.460 0.032 0.000 1.138 147 W HN 0.299 nan 8.180 nan 0.000 0.515 148 A N -0.005 122.885 122.820 0.118 0.000 1.978 148 A HA -0.179 4.141 4.320 0.001 0.000 0.220 148 A C 2.025 179.475 177.584 -0.223 0.000 1.170 148 A CA 2.178 54.175 52.037 -0.066 0.000 0.636 148 A CB -0.950 17.970 19.000 -0.132 0.000 0.810 148 A HN 0.149 nan 8.150 nan 0.000 0.448 149 V N -0.020 119.778 119.914 -0.194 0.000 2.446 149 V HA -0.112 4.008 4.120 0.001 0.000 0.244 149 V C 2.343 178.320 176.094 -0.196 0.000 1.039 149 V CA 1.218 63.409 62.300 -0.183 0.000 1.045 149 V CB -0.426 31.336 31.823 -0.103 0.000 0.681 149 V HN 0.477 nan 8.190 nan 0.000 0.459 150 I N 0.022 120.449 120.570 -0.237 0.000 2.286 150 I HA -0.144 4.026 4.170 0.001 0.000 0.245 150 I C 2.700 178.552 176.117 -0.442 0.000 1.104 150 I CA 1.631 62.755 61.300 -0.294 0.000 1.397 150 I CB -1.266 36.577 38.000 -0.261 0.000 1.072 150 I HN 0.343 nan 8.210 nan 0.000 0.417 151 S N 1.563 116.847 115.700 -0.694 0.000 2.359 151 S HA -0.120 4.351 4.470 0.001 0.000 0.223 151 S C -0.310 174.132 174.600 -0.264 0.000 1.039 151 S CA 1.890 59.701 58.200 -0.648 0.000 1.042 151 S CB -1.104 61.681 63.200 -0.691 0.000 0.915 151 S HN 0.198 nan 8.310 nan 0.000 0.439 152 P HA 0.045 nan 4.420 nan 0.000 0.226 152 P C 1.336 178.565 177.300 -0.118 0.000 1.153 152 P CA 0.459 63.496 63.100 -0.104 0.000 0.777 152 P CB -0.028 31.617 31.700 -0.091 0.000 0.794 153 V N -1.098 118.718 119.914 -0.163 0.000 3.506 153 V HA -0.035 4.085 4.120 0.001 0.000 0.263 153 V C 1.850 177.831 176.094 -0.188 0.000 1.203 153 V CA 0.457 62.665 62.300 -0.154 0.000 1.133 153 V CB -0.774 30.963 31.823 -0.142 0.000 0.802 153 V HN -0.104 nan 8.190 nan 0.000 0.459 154 I N 1.806 122.235 120.570 -0.235 0.000 2.118 154 I HA -0.121 4.049 4.170 0.001 0.000 0.241 154 I C 0.147 176.131 176.117 -0.221 0.000 1.070 154 I CA 2.041 63.191 61.300 -0.250 0.000 1.327 154 I CB -2.621 35.176 38.000 -0.339 0.000 1.034 154 I HN 0.342 nan 8.210 nan 0.000 0.405 155 P HA -0.142 nan 4.420 nan 0.000 0.216 155 P C 1.329 178.554 177.300 -0.125 0.000 1.153 155 P CA 1.559 64.496 63.100 -0.271 0.000 0.858 155 P CB -0.279 31.294 31.700 -0.212 0.000 0.789 156 N N -0.401 118.224 118.700 -0.124 0.000 2.142 156 N HA -0.073 4.667 4.740 0.001 0.000 0.186 156 N C 1.937 177.371 175.510 -0.126 0.000 1.023 156 N CA 1.055 54.045 53.050 -0.101 0.000 0.852 156 N CB -0.500 37.931 38.487 -0.093 0.000 0.998 156 N HN 0.212 nan 8.380 nan 0.000 0.424 157 I N 0.519 120.973 120.570 -0.193 0.000 2.127 157 I HA -0.260 3.911 4.170 0.001 0.000 0.241 157 I C 1.821 177.726 176.117 -0.354 0.000 1.075 157 I CA 1.412 62.526 61.300 -0.310 0.000 1.334 157 I CB -0.338 37.395 38.000 -0.446 0.000 1.040 157 I HN -0.053 nan 8.210 nan 0.000 0.405 158 F N 0.749 120.615 119.950 -0.140 0.000 2.259 158 F HA -0.138 4.389 4.527 0.001 0.000 0.298 158 F C 2.555 178.300 175.800 -0.092 0.000 1.088 158 F CA 1.273 59.203 58.000 -0.117 0.000 1.358 158 F CB -0.501 38.403 39.000 -0.160 0.000 1.040 158 F HN 0.098 nan 8.300 nan 0.000 0.505 159 E N 0.221 120.445 120.200 0.039 0.000 2.077 159 E HA -0.154 4.196 4.350 0.001 0.000 0.193 159 E C 2.588 179.181 176.600 -0.011 0.000 0.989 159 E CA 1.259 57.665 56.400 0.009 0.000 0.800 159 E CB -0.518 29.172 29.700 -0.016 0.000 0.746 159 E HN 0.369 nan 8.360 nan 0.000 0.452 160 G N 1.091 109.863 108.800 -0.046 0.000 2.421 160 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 160 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 160 G C 1.568 176.440 174.900 -0.047 0.000 1.171 160 G CA 0.791 45.859 45.100 -0.053 0.000 0.775 160 G HN 0.218 nan 8.290 nan 0.000 0.543 161 L N 0.373 121.558 121.223 -0.063 0.000 2.141 161 L HA -0.008 4.332 4.340 0.001 0.000 0.209 161 L C 1.801 178.680 176.870 0.015 0.000 1.094 161 L CA 0.959 55.775 54.840 -0.041 0.000 0.763 161 L CB -0.206 41.818 42.059 -0.057 0.000 0.908 161 L HN 0.084 nan 8.230 nan 0.000 0.437 162 D N 0.107 120.532 120.400 0.042 0.000 2.340 162 D HA 0.140 4.781 4.640 0.001 0.000 0.220 162 D C 1.100 177.418 176.300 0.029 0.000 1.039 162 D CA 0.255 54.288 54.000 0.056 0.000 0.866 162 D CB 0.046 40.892 40.800 0.078 0.000 0.913 162 D HN 0.210 nan 8.370 nan 0.000 0.523 163 A N 0.000 122.827 122.820 0.011 0.000 2.254 163 A HA 0.000 4.320 4.320 0.001 0.000 0.244 163 A CA 0.000 52.039 52.037 0.004 0.000 0.836 163 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486