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 1rj4_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.526 175.510 0.027 0.000 1.280 2 N CA 0.000 53.064 53.050 0.024 0.000 0.885 2 N CB 0.000 38.505 38.487 0.030 0.000 1.341 3 L N 4.356 125.592 121.223 0.021 0.000 2.083 3 L HA -0.007 4.332 4.340 -0.002 0.000 0.209 3 L C 1.892 178.778 176.870 0.027 0.000 1.083 3 L CA 1.906 56.759 54.840 0.022 0.000 0.752 3 L CB -0.256 41.812 42.059 0.015 0.000 0.899 3 L HN 0.559 nan 8.230 nan 0.000 0.433 4 V N -0.464 119.464 119.914 0.024 0.000 2.307 4 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 4 V C 2.617 178.741 176.094 0.049 0.000 1.045 4 V CA 1.750 64.063 62.300 0.021 0.000 1.024 4 V CB -0.567 31.258 31.823 0.002 0.000 0.651 4 V HN 0.445 nan 8.190 nan 0.000 0.449 5 E N 0.623 120.866 120.200 0.073 0.000 2.038 5 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 5 E C 2.431 179.122 176.600 0.152 0.000 1.000 5 E CA 2.271 58.761 56.400 0.151 0.000 0.803 5 E CB -0.678 29.097 29.700 0.125 0.000 0.750 5 E HN 0.817 nan 8.360 nan 0.000 0.448 6 T N -1.172 113.432 114.554 0.083 0.000 2.821 6 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 6 T C 2.098 176.836 174.700 0.064 0.000 1.046 6 T CA 1.802 63.938 62.100 0.060 0.000 1.139 6 T CB -0.643 68.246 68.868 0.035 0.000 0.871 6 T HN -0.028 nan 8.240 nan 0.000 0.454 7 T N 1.262 115.851 114.554 0.059 0.000 2.708 7 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 7 T C 2.263 177.005 174.700 0.071 0.000 1.037 7 T CA 1.421 63.550 62.100 0.049 0.000 1.146 7 T CB -0.948 67.939 68.868 0.032 0.000 0.865 7 T HN 0.509 nan 8.240 nan 0.000 0.435 8 c N 1.447 120.106 118.600 0.100 0.000 2.419 8 c HA 0.019 4.588 4.570 -0.002 0.000 0.281 8 c C 2.549 176.802 174.090 0.271 0.000 1.336 8 c CA 0.372 56.783 56.329 0.136 0.000 1.770 8 c CB -0.844 41.686 42.510 0.033 0.000 1.929 8 c HN 0.553 nan 8.230 nan 0.000 0.509 9 K N 0.740 121.291 120.400 0.251 0.000 2.439 9 K HA -0.009 4.310 4.320 -0.002 0.000 0.197 9 K C 0.373 177.010 176.600 0.062 0.000 1.041 9 K CA 0.572 56.934 56.287 0.125 0.000 0.970 9 K CB -0.092 32.404 32.500 -0.007 0.000 0.773 9 K HN 0.459 nan 8.250 nan 0.000 0.479 10 N N 1.613 120.351 118.700 0.064 0.000 2.558 10 N HA 0.011 4.750 4.740 -0.002 0.000 0.281 10 N C -0.515 175.018 175.510 0.039 0.000 1.219 10 N CA 0.195 53.267 53.050 0.037 0.000 0.942 10 N CB 0.876 39.379 38.487 0.026 0.000 1.241 10 N HN 0.205 nan 8.380 nan 0.000 0.511 11 T N -3.707 110.879 114.554 0.053 0.000 2.838 11 T HA 0.472 4.820 4.350 -0.002 0.000 0.292 11 T C -2.260 172.464 174.700 0.040 0.000 1.113 11 T CA -1.260 60.863 62.100 0.040 0.000 1.008 11 T CB 2.508 71.399 68.868 0.039 0.000 1.259 11 T HN -0.218 nan 8.240 nan 0.000 0.520 12 P HA 0.210 nan 4.420 nan 0.000 0.249 12 P C -0.284 177.028 177.300 0.021 0.000 1.229 12 P CA 0.368 63.475 63.100 0.013 0.000 0.788 12 P CB -0.225 31.470 31.700 -0.008 0.000 1.072 13 N N -0.656 118.066 118.700 0.037 0.000 2.751 13 N HA 0.047 4.786 4.740 -0.002 0.000 0.234 13 N C 0.409 175.958 175.510 0.065 0.000 1.403 13 N CA -0.408 52.665 53.050 0.039 0.000 0.747 13 N CB 0.280 38.763 38.487 -0.007 0.000 1.326 13 N HN -0.295 nan 8.380 nan 0.000 0.532 14 Y N 1.780 122.072 120.300 -0.014 0.000 2.081 14 Y HA -0.288 4.261 4.550 -0.001 0.000 0.280 14 Y C 1.937 177.831 175.900 -0.009 0.000 1.163 14 Y CA 2.041 60.135 58.100 -0.010 0.000 1.135 14 Y CB 0.144 38.599 38.460 -0.009 0.000 0.970 14 Y HN 0.554 nan 8.280 nan 0.000 0.498 15 Q N -0.703 119.036 119.800 -0.101 0.000 2.084 15 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 15 Q C 2.245 178.147 176.000 -0.164 0.000 0.978 15 Q CA 1.568 57.252 55.803 -0.198 0.000 0.844 15 Q CB -0.379 28.340 28.738 -0.032 0.000 0.898 15 Q HN 0.523 nan 8.270 nan 0.000 0.426 16 L N 0.500 121.668 121.223 -0.091 0.000 2.017 16 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 16 L C 2.396 179.211 176.870 -0.092 0.000 1.073 16 L CA 1.813 56.609 54.840 -0.073 0.000 0.745 16 L CB -0.960 41.072 42.059 -0.045 0.000 0.894 16 L HN 0.366 nan 8.230 nan 0.000 0.432 17 c N -0.968 117.569 118.600 -0.104 0.000 2.432 17 c HA -0.145 4.424 4.570 -0.002 0.000 0.277 17 c C 2.740 176.744 174.090 -0.143 0.000 1.249 17 c CA 1.029 57.299 56.329 -0.098 0.000 1.725 17 c CB -1.170 41.298 42.510 -0.070 0.000 2.028 17 c HN 0.651 nan 8.230 nan 0.000 0.477 18 L N 1.399 122.466 121.223 -0.261 0.000 2.017 18 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 18 L C 2.618 179.393 176.870 -0.158 0.000 1.073 18 L CA 2.054 56.732 54.840 -0.270 0.000 0.745 18 L CB -0.774 40.990 42.059 -0.492 0.000 0.894 18 L HN 0.330 nan 8.230 nan 0.000 0.432 19 K N -1.595 118.720 120.400 -0.142 0.000 2.097 19 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 19 K C 1.863 178.425 176.600 -0.063 0.000 1.049 19 K CA 1.839 58.073 56.287 -0.087 0.000 0.933 19 K CB -0.349 32.107 32.500 -0.073 0.000 0.717 19 K HN 0.380 nan 8.250 nan 0.000 0.442 20 T N 1.676 116.192 114.554 -0.062 0.000 2.701 20 T HA -0.055 4.293 4.350 -0.002 0.000 0.263 20 T C 1.853 176.531 174.700 -0.036 0.000 1.040 20 T CA 0.951 63.026 62.100 -0.041 0.000 1.147 20 T CB -0.171 68.676 68.868 -0.035 0.000 0.865 20 T HN 0.080 nan 8.240 nan 0.000 0.426 21 L N 0.546 121.743 121.223 -0.044 0.000 2.046 21 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 21 L C 2.428 179.280 176.870 -0.031 0.000 1.077 21 L CA 1.113 55.933 54.840 -0.033 0.000 0.747 21 L CB -0.585 41.453 42.059 -0.035 0.000 0.896 21 L HN 0.246 nan 8.230 nan 0.000 0.432 22 L N -1.101 120.098 121.223 -0.041 0.000 2.362 22 L HA -0.135 4.203 4.340 -0.002 0.000 0.219 22 L C 2.619 179.474 176.870 -0.026 0.000 1.134 22 L CA 0.602 55.422 54.840 -0.033 0.000 0.807 22 L CB -0.373 41.661 42.059 -0.041 0.000 0.927 22 L HN 0.210 nan 8.230 nan 0.000 0.447 23 S N -1.289 114.395 115.700 -0.026 0.000 2.489 23 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 23 S C 0.772 175.363 174.600 -0.015 0.000 0.995 23 S CA 0.228 58.416 58.200 -0.020 0.000 0.934 23 S CB -0.136 63.051 63.200 -0.021 0.000 0.771 23 S HN 0.317 nan 8.310 nan 0.000 0.522 24 D N 0.598 120.990 120.400 -0.014 0.000 2.193 24 D HA 0.211 4.850 4.640 -0.002 0.000 0.244 24 D C 0.525 176.820 176.300 -0.008 0.000 1.064 24 D CA -0.239 53.755 54.000 -0.010 0.000 0.845 24 D CB 1.353 42.148 40.800 -0.008 0.000 1.148 24 D HN 0.173 nan 8.370 nan 0.000 0.464 25 K N 2.227 122.623 120.400 -0.006 0.000 2.211 25 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 25 K C 1.659 178.257 176.600 -0.003 0.000 1.047 25 K CA 0.954 57.238 56.287 -0.005 0.000 0.935 25 K CB 0.229 32.727 32.500 -0.004 0.000 0.728 25 K HN 0.282 nan 8.250 nan 0.000 0.452 26 R N 0.769 121.268 120.500 -0.003 0.000 2.316 26 R HA -0.033 4.306 4.340 -0.002 0.000 0.202 26 R C 2.333 178.632 176.300 -0.001 0.000 1.029 26 R CA 1.073 57.172 56.100 -0.001 0.000 1.018 26 R CB -0.102 30.198 30.300 0.000 0.000 0.888 26 R HN 0.262 nan 8.270 nan 0.000 0.471 27 S N 0.420 116.118 115.700 -0.004 0.000 2.406 27 S HA -0.062 4.406 4.470 -0.002 0.000 0.228 27 S C 2.260 176.859 174.600 -0.002 0.000 1.020 27 S CA 0.698 58.895 58.200 -0.004 0.000 0.965 27 S CB -0.075 63.120 63.200 -0.009 0.000 0.798 27 S HN 0.318 nan 8.310 nan 0.000 0.488 28 A N 2.175 124.994 122.820 -0.002 0.000 1.927 28 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 28 A C 2.460 180.044 177.584 0.001 0.000 1.185 28 A CA 2.519 54.556 52.037 -0.001 0.000 0.639 28 A CB -1.353 17.647 19.000 -0.001 0.000 0.820 28 A HN 0.853 nan 8.150 nan 0.000 0.451 29 T N -4.123 110.432 114.554 0.002 0.000 3.004 29 T HA 0.428 4.777 4.350 -0.002 0.000 0.266 29 T C 0.973 175.675 174.700 0.004 0.000 0.986 29 T CA 0.464 62.566 62.100 0.003 0.000 0.902 29 T CB -0.194 68.675 68.868 0.003 0.000 1.118 29 T HN 0.622 nan 8.240 nan 0.000 0.522 30 G N 2.532 111.334 108.800 0.003 0.000 2.554 30 G HA2 0.409 4.368 3.960 -0.002 0.000 0.238 30 G HA3 0.409 4.368 3.960 -0.002 0.000 0.238 30 G C -0.175 174.729 174.900 0.006 0.000 1.259 30 G CA -0.240 44.863 45.100 0.004 0.000 0.843 30 G HN 0.555 nan 8.290 nan 0.000 0.582 31 D N 0.123 120.527 120.400 0.007 0.000 2.478 31 D HA 0.189 4.827 4.640 -0.002 0.000 0.274 31 D C 1.675 177.980 176.300 0.009 0.000 1.234 31 D CA -0.774 53.231 54.000 0.008 0.000 1.069 31 D CB 0.492 41.297 40.800 0.008 0.000 1.113 31 D HN 0.227 nan 8.370 nan 0.000 0.571 32 I N -0.880 119.696 120.570 0.010 0.000 2.163 32 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 32 I C 2.200 178.325 176.117 0.012 0.000 1.085 32 I CA 1.620 62.926 61.300 0.012 0.000 1.347 32 I CB -0.678 37.329 38.000 0.012 0.000 1.044 32 I HN 0.408 nan 8.210 nan 0.000 0.408 33 T N -0.062 114.500 114.554 0.013 0.000 2.759 33 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 33 T C 1.923 176.631 174.700 0.013 0.000 1.042 33 T CA 2.088 64.197 62.100 0.014 0.000 1.140 33 T CB -0.389 68.488 68.868 0.015 0.000 0.864 33 T HN 0.383 nan 8.240 nan 0.000 0.455 34 T N 2.218 116.779 114.554 0.010 0.000 2.821 34 T HA 0.078 4.427 4.350 -0.002 0.000 0.267 34 T C 1.934 176.638 174.700 0.007 0.000 1.046 34 T CA 0.734 62.839 62.100 0.008 0.000 1.139 34 T CB -0.357 68.515 68.868 0.007 0.000 0.871 34 T HN 0.295 nan 8.240 nan 0.000 0.454 35 L N 0.695 121.922 121.223 0.007 0.000 2.083 35 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 35 L C 3.042 179.916 176.870 0.007 0.000 1.083 35 L CA 1.108 55.951 54.840 0.005 0.000 0.752 35 L CB -0.740 41.322 42.059 0.006 0.000 0.899 35 L HN 0.236 nan 8.230 nan 0.000 0.433 36 A N 0.506 123.332 122.820 0.011 0.000 1.877 36 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 36 A C 2.260 179.853 177.584 0.015 0.000 1.186 36 A CA 1.390 53.435 52.037 0.014 0.000 0.620 36 A CB -0.732 18.279 19.000 0.018 0.000 0.822 36 A HN 0.338 nan 8.150 nan 0.000 0.443 37 L N -0.517 120.714 121.223 0.014 0.000 2.079 37 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 37 L C 2.459 179.335 176.870 0.011 0.000 1.081 37 L CA 1.191 56.039 54.840 0.014 0.000 0.752 37 L CB -0.513 41.553 42.059 0.012 0.000 0.896 37 L HN 0.398 nan 8.230 nan 0.000 0.433 38 I N -1.072 119.502 120.570 0.007 0.000 2.226 38 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 38 I C 2.560 178.680 176.117 0.004 0.000 1.100 38 I CA 1.063 62.366 61.300 0.004 0.000 1.374 38 I CB -0.199 37.801 38.000 -0.001 0.000 1.057 38 I HN 0.282 nan 8.210 nan 0.000 0.413 39 M N -0.022 119.582 119.600 0.006 0.000 2.117 39 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 39 M C 2.470 178.780 176.300 0.015 0.000 1.065 39 M CA 1.534 56.839 55.300 0.008 0.000 1.114 39 M CB -1.054 31.551 32.600 0.009 0.000 1.361 39 M HN 0.104 nan 8.290 nan 0.000 0.408 40 V N 0.415 120.340 119.914 0.019 0.000 2.407 40 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 40 V C 1.940 178.048 176.094 0.023 0.000 1.055 40 V CA 1.691 64.005 62.300 0.024 0.000 1.049 40 V CB -0.766 31.073 31.823 0.026 0.000 0.662 40 V HN 0.329 nan 8.190 nan 0.000 0.455 41 D N 0.378 120.788 120.400 0.017 0.000 2.144 41 D HA -0.097 4.541 4.640 -0.002 0.000 0.199 41 D C 2.210 178.518 176.300 0.013 0.000 0.984 41 D CA 1.561 55.569 54.000 0.014 0.000 0.834 41 D CB -0.165 40.640 40.800 0.008 0.000 0.955 41 D HN 0.447 nan 8.370 nan 0.000 0.465 42 A N 0.407 123.234 122.820 0.012 0.000 1.930 42 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 42 A C 2.329 179.926 177.584 0.021 0.000 1.175 42 A CA 0.671 52.715 52.037 0.011 0.000 0.627 42 A CB -0.532 18.471 19.000 0.005 0.000 0.815 42 A HN 0.190 nan 8.150 nan 0.000 0.443 43 I N -0.569 120.020 120.570 0.031 0.000 2.252 43 I HA -0.234 3.934 4.170 -0.002 0.000 0.245 43 I C 2.468 178.620 176.117 0.057 0.000 1.102 43 I CA 1.707 63.037 61.300 0.050 0.000 1.385 43 I CB -0.215 37.817 38.000 0.055 0.000 1.064 43 I HN 0.335 nan 8.210 nan 0.000 0.414 44 K N 1.398 121.825 120.400 0.044 0.000 2.063 44 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 44 K C 2.189 178.806 176.600 0.028 0.000 1.048 44 K CA 1.624 57.936 56.287 0.042 0.000 0.928 44 K CB -0.119 32.399 32.500 0.030 0.000 0.713 44 K HN 0.311 nan 8.250 nan 0.000 0.442 45 A N 1.312 124.142 122.820 0.016 0.000 1.898 45 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 45 A C 1.921 179.499 177.584 -0.010 0.000 1.181 45 A CA 1.357 53.394 52.037 -0.001 0.000 0.620 45 A CB -0.310 18.688 19.000 -0.003 0.000 0.819 45 A HN 0.158 nan 8.150 nan 0.000 0.442 46 K N -0.065 120.338 120.400 0.006 0.000 2.097 46 K HA -0.002 4.317 4.320 -0.002 0.000 0.205 46 K C 2.250 178.838 176.600 -0.020 0.000 1.050 46 K CA 1.278 57.565 56.287 -0.001 0.000 0.938 46 K CB -0.715 31.805 32.500 0.033 0.000 0.718 46 K HN 0.444 nan 8.250 nan 0.000 0.442 47 A N 2.027 124.876 122.820 0.049 0.000 1.898 47 A HA -0.167 4.151 4.320 -0.002 0.000 0.216 47 A C 2.021 179.564 177.584 -0.067 0.000 1.181 47 A CA 1.437 53.536 52.037 0.103 0.000 0.620 47 A CB -0.407 18.743 19.000 0.249 0.000 0.819 47 A HN 0.261 nan 8.150 nan 0.000 0.442 48 N N -0.472 118.206 118.700 -0.036 0.000 2.120 48 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 48 N C 1.953 177.380 175.510 -0.138 0.000 1.024 48 N CA 1.605 54.615 53.050 -0.066 0.000 0.852 48 N CB -0.348 38.120 38.487 -0.032 0.000 1.003 48 N HN 0.738 nan 8.380 nan 0.000 0.424 49 Q N 0.341 120.057 119.800 -0.139 0.000 2.084 49 Q HA -0.060 4.278 4.340 -0.002 0.000 0.202 49 Q C 1.847 177.664 176.000 -0.305 0.000 0.978 49 Q CA 1.544 57.245 55.803 -0.170 0.000 0.844 49 Q CB -0.027 28.639 28.738 -0.120 0.000 0.898 49 Q HN 0.359 nan 8.270 nan 0.000 0.426 50 A N 0.433 122.986 122.820 -0.446 0.000 1.930 50 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 50 A C 2.214 179.316 177.584 -0.805 0.000 1.175 50 A CA 1.453 53.009 52.037 -0.803 0.000 0.627 50 A CB -0.770 17.514 19.000 -1.194 0.000 0.815 50 A HN 0.521 nan 8.150 nan 0.000 0.443 51 A N -0.611 121.871 122.820 -0.564 0.000 1.969 51 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 51 A C 2.179 179.613 177.584 -0.251 0.000 1.169 51 A CA 1.653 53.489 52.037 -0.334 0.000 0.635 51 A CB -0.721 18.186 19.000 -0.154 0.000 0.810 51 A HN 0.346 nan 8.150 nan 0.000 0.445 52 V N -0.434 119.341 119.914 -0.231 0.000 2.358 52 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 52 V C 2.699 178.689 176.094 -0.173 0.000 1.047 52 V CA 2.393 64.600 62.300 -0.155 0.000 1.035 52 V CB -1.042 30.707 31.823 -0.123 0.000 0.658 52 V HN 0.591 nan 8.190 nan 0.000 0.452 53 T N 0.093 114.478 114.554 -0.283 0.000 2.867 53 T HA -0.040 4.309 4.350 -0.002 0.000 0.268 53 T C 1.805 176.343 174.700 -0.270 0.000 1.057 53 T CA 1.368 63.299 62.100 -0.282 0.000 1.136 53 T CB -0.187 68.429 68.868 -0.421 0.000 0.874 53 T HN 0.327 nan 8.240 nan 0.000 0.466 54 I N 0.712 121.051 120.570 -0.385 0.000 2.202 54 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 54 I C 2.771 178.845 176.117 -0.073 0.000 1.091 54 I CA 0.841 62.020 61.300 -0.202 0.000 1.368 54 I CB -0.352 37.529 38.000 -0.199 0.000 1.058 54 I HN 0.220 nan 8.210 nan 0.000 0.410 55 S N 0.946 116.596 115.700 -0.084 0.000 2.351 55 S HA -0.246 4.223 4.470 -0.002 0.000 0.220 55 S C 2.063 176.692 174.600 0.048 0.000 1.035 55 S CA 1.655 59.838 58.200 -0.027 0.000 1.031 55 S CB -0.160 63.052 63.200 0.020 0.000 0.928 55 S HN 0.284 nan 8.310 nan 0.000 0.433 56 K N 0.327 120.765 120.400 0.064 0.000 2.160 56 K HA -0.090 4.228 4.320 -0.002 0.000 0.206 56 K C 2.056 178.726 176.600 0.116 0.000 1.047 56 K CA 1.479 57.830 56.287 0.106 0.000 0.930 56 K CB -0.340 32.190 32.500 0.049 0.000 0.720 56 K HN 0.394 nan 8.250 nan 0.000 0.450 57 L N 0.169 121.450 121.223 0.097 0.000 2.179 57 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 57 L C 2.345 179.301 176.870 0.143 0.000 1.096 57 L CA 0.916 55.855 54.840 0.165 0.000 0.779 57 L CB -0.146 42.049 42.059 0.226 0.000 0.922 57 L HN 0.094 nan 8.230 nan 0.000 0.443 58 R N -1.302 119.224 120.500 0.044 0.000 2.148 58 R HA -0.111 4.228 4.340 -0.002 0.000 0.227 58 R C 2.148 178.370 176.300 -0.131 0.000 1.103 58 R CA 0.814 56.878 56.100 -0.059 0.000 0.983 58 R CB -0.198 29.992 30.300 -0.183 0.000 0.874 58 R HN 0.446 nan 8.270 nan 0.000 0.451 59 H N -0.220 118.882 119.070 0.054 0.000 2.370 59 H HA 0.032 4.587 4.556 -0.002 0.000 0.304 59 H C 1.832 177.187 175.328 0.045 0.000 1.055 59 H CA 1.435 57.506 56.048 0.038 0.000 1.373 59 H CB -0.258 29.517 29.762 0.022 0.000 1.423 59 H HN 0.142 nan 8.280 nan 0.000 0.533 60 S N 1.653 117.460 115.700 0.179 0.000 2.977 60 S HA -0.121 4.347 4.470 -0.002 0.000 0.241 60 S C 0.109 174.767 174.600 0.096 0.000 0.994 60 S CA -0.082 58.191 58.200 0.122 0.000 1.054 60 S CB -1.229 62.042 63.200 0.118 0.000 0.818 60 S HN 0.340 nan 8.310 nan 0.000 0.534 61 N N 2.185 120.938 118.700 0.089 0.000 2.556 61 N HA -0.088 4.650 4.740 -0.002 0.000 0.288 61 N C -2.501 173.040 175.510 0.052 0.000 1.226 61 N CA 1.012 54.097 53.050 0.058 0.000 0.719 61 N CB -0.511 37.998 38.487 0.037 0.000 0.923 61 N HN 0.531 nan 8.380 nan 0.000 0.544 62 P HA 0.403 nan 4.420 nan 0.000 0.278 62 P C -2.384 174.893 177.300 -0.039 0.000 1.258 62 P CA -1.067 62.088 63.100 0.092 0.000 0.811 62 P CB 0.348 32.226 31.700 0.296 0.000 1.063 63 P HA 0.042 nan 4.420 nan 0.000 0.270 63 P C 0.828 178.050 177.300 -0.130 0.000 1.227 63 P CA -0.019 62.907 63.100 -0.291 0.000 0.788 63 P CB 0.057 31.385 31.700 -0.620 0.000 0.926 64 A N 1.516 124.282 122.820 -0.091 0.000 1.972 64 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 64 A C 2.068 179.663 177.584 0.018 0.000 1.169 64 A CA 1.834 53.858 52.037 -0.022 0.000 0.635 64 A CB -1.571 17.415 19.000 -0.024 0.000 0.810 64 A HN 0.564 nan 8.150 nan 0.000 0.446 65 A N -1.905 120.910 122.820 -0.009 0.000 2.125 65 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 65 A C 1.652 179.440 177.584 0.340 0.000 1.156 65 A CA 1.191 53.291 52.037 0.104 0.000 0.671 65 A CB -0.588 18.460 19.000 0.080 0.000 0.794 65 A HN 0.742 nan 8.150 nan 0.000 0.459 66 W N -0.414 120.933 121.300 0.077 0.000 3.114 66 W HA 0.276 4.935 4.660 -0.002 0.000 0.279 66 W C 1.839 178.391 176.519 0.054 0.000 1.277 66 W CA -0.362 57.063 57.345 0.134 0.000 1.630 66 W CB -0.367 29.238 29.460 0.243 0.000 1.087 66 W HN 0.336 nan 8.180 nan 0.000 0.637 67 K N 0.464 120.999 120.400 0.225 0.000 2.009 67 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 67 K C 2.277 178.900 176.600 0.038 0.000 1.049 67 K CA 2.107 58.462 56.287 0.113 0.000 0.929 67 K CB -0.596 31.941 32.500 0.063 0.000 0.714 67 K HN 0.111 nan 8.250 nan 0.000 0.440 68 G N 0.786 109.582 108.800 -0.007 0.000 2.404 68 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.215 68 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.215 68 G C -1.087 173.703 174.900 -0.184 0.000 1.174 68 G CA 0.390 45.439 45.100 -0.084 0.000 0.780 68 G HN 0.302 nan 8.290 nan 0.000 0.537 69 P HA -0.045 nan 4.420 nan 0.000 0.216 69 P C 2.036 179.158 177.300 -0.296 0.000 1.150 69 P CA 0.683 63.464 63.100 -0.531 0.000 0.837 69 P CB -0.060 30.978 31.700 -1.104 0.000 0.786 70 L N -0.654 120.533 121.223 -0.059 0.000 2.027 70 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 70 L C 2.318 179.229 176.870 0.068 0.000 1.074 70 L CA 1.683 56.613 54.840 0.150 0.000 0.745 70 L CB -0.720 41.465 42.059 0.210 0.000 0.898 70 L HN -0.029 nan 8.230 nan 0.000 0.433 71 K N -0.222 120.172 120.400 -0.010 0.000 2.057 71 K HA -0.123 4.195 4.320 -0.002 0.000 0.207 71 K C 1.819 178.405 176.600 -0.022 0.000 1.049 71 K CA 1.287 57.537 56.287 -0.060 0.000 0.931 71 K CB -0.284 32.191 32.500 -0.042 0.000 0.714 71 K HN 0.349 nan 8.250 nan 0.000 0.440 72 N N 0.983 119.675 118.700 -0.013 0.000 2.216 72 N HA -0.098 4.641 4.740 -0.002 0.000 0.183 72 N C 1.900 177.578 175.510 0.281 0.000 1.017 72 N CA 0.894 53.982 53.050 0.064 0.000 0.861 72 N CB -0.480 37.709 38.487 -0.497 0.000 0.986 72 N HN 0.177 nan 8.380 nan 0.000 0.428 73 c N 1.219 120.004 118.600 0.308 0.000 2.422 73 c HA 0.003 4.572 4.570 -0.002 0.000 0.279 73 c C 2.909 177.222 174.090 0.371 0.000 1.305 73 c CA 0.620 57.234 56.329 0.474 0.000 1.757 73 c CB -1.167 41.706 42.510 0.605 0.000 1.962 73 c HN 0.469 nan 8.230 nan 0.000 0.499 74 A N -0.289 122.639 122.820 0.180 0.000 1.933 74 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 74 A C 1.799 179.410 177.584 0.046 0.000 1.175 74 A CA 1.527 53.592 52.037 0.045 0.000 0.628 74 A CB -0.710 18.194 19.000 -0.161 0.000 0.814 74 A HN 0.498 nan 8.150 nan 0.000 0.444 75 F N 0.821 120.841 119.950 0.118 0.000 2.146 75 F HA -0.113 4.412 4.527 -0.002 0.000 0.298 75 F C 2.818 178.670 175.800 0.087 0.000 1.096 75 F CA 1.409 59.460 58.000 0.086 0.000 1.275 75 F CB -0.669 38.368 39.000 0.061 0.000 1.008 75 F HN 0.144 nan 8.300 nan 0.000 0.480 76 S N -0.974 114.903 115.700 0.295 0.000 2.359 76 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 76 S C 1.851 176.429 174.600 -0.038 0.000 1.035 76 S CA 1.424 59.682 58.200 0.096 0.000 1.018 76 S CB -0.769 62.444 63.200 0.023 0.000 0.876 76 S HN 0.343 nan 8.310 nan 0.000 0.448 77 Y N 1.716 122.083 120.300 0.112 0.000 2.439 77 Y HA 0.028 4.576 4.550 -0.002 0.000 0.292 77 Y C 2.313 178.245 175.900 0.053 0.000 1.130 77 Y CA 0.822 58.960 58.100 0.063 0.000 1.254 77 Y CB -0.153 38.323 38.460 0.027 0.000 1.000 77 Y HN 0.168 nan 8.280 nan 0.000 0.554 78 K N -0.129 120.378 120.400 0.178 0.000 2.057 78 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 78 K C 1.877 178.542 176.600 0.108 0.000 1.050 78 K CA 1.375 57.742 56.287 0.134 0.000 0.935 78 K CB -0.218 32.372 32.500 0.150 0.000 0.715 78 K HN 0.128 nan 8.250 nan 0.000 0.439 79 V N 1.745 121.719 119.914 0.100 0.000 2.343 79 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 79 V C 2.296 178.411 176.094 0.035 0.000 1.051 79 V CA 1.683 64.019 62.300 0.060 0.000 1.036 79 V CB -0.318 31.530 31.823 0.041 0.000 0.654 79 V HN 0.319 nan 8.190 nan 0.000 0.451 80 I N -0.411 120.167 120.570 0.012 0.000 2.127 80 I HA -0.284 3.884 4.170 -0.002 0.000 0.241 80 I C 2.282 178.431 176.117 0.054 0.000 1.075 80 I CA 1.818 63.125 61.300 0.011 0.000 1.334 80 I CB -0.310 37.677 38.000 -0.023 0.000 1.040 80 I HN 0.253 nan 8.210 nan 0.000 0.405 81 L N -0.129 121.144 121.223 0.083 0.000 2.179 81 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 81 L C 2.500 179.402 176.870 0.053 0.000 1.096 81 L CA 1.648 56.533 54.840 0.075 0.000 0.779 81 L CB -0.651 41.460 42.059 0.087 0.000 0.922 81 L HN 0.409 nan 8.230 nan 0.000 0.443 82 T N -4.667 109.919 114.554 0.054 0.000 3.060 82 T HA 0.363 4.711 4.350 -0.002 0.000 0.249 82 T C 1.148 175.869 174.700 0.035 0.000 1.079 82 T CA 0.475 62.600 62.100 0.042 0.000 1.013 82 T CB 0.701 69.597 68.868 0.047 0.000 0.975 82 T HN 0.220 nan 8.240 nan 0.000 0.518 83 A N 1.025 123.867 122.820 0.036 0.000 1.865 83 A HA 0.493 4.812 4.320 -0.002 0.000 0.204 83 A C 2.264 179.866 177.584 0.029 0.000 1.791 83 A CA 0.596 52.650 52.037 0.029 0.000 1.067 83 A CB -0.410 18.607 19.000 0.029 0.000 1.069 83 A HN 0.325 nan 8.150 nan 0.000 0.556 84 S N 0.912 116.630 115.700 0.031 0.000 2.356 84 S HA -0.101 4.368 4.470 -0.002 0.000 0.223 84 S C 1.858 176.481 174.600 0.038 0.000 1.032 84 S CA 1.732 59.953 58.200 0.034 0.000 1.005 84 S CB -0.526 62.688 63.200 0.023 0.000 0.867 84 S HN 0.427 nan 8.310 nan 0.000 0.449 85 L N 1.064 122.309 121.223 0.037 0.000 2.093 85 L HA -0.020 4.318 4.340 -0.002 0.000 0.208 85 L C -0.854 176.035 176.870 0.032 0.000 1.085 85 L CA 1.041 55.904 54.840 0.037 0.000 0.755 85 L CB -1.792 40.291 42.059 0.040 0.000 0.904 85 L HN 0.209 nan 8.230 nan 0.000 0.435 86 P HA -0.203 nan 4.420 nan 0.000 0.216 86 P C 1.452 178.760 177.300 0.014 0.000 1.153 86 P CA 1.278 64.389 63.100 0.018 0.000 0.848 86 P CB 0.100 31.809 31.700 0.015 0.000 0.787 87 E N -0.236 119.975 120.200 0.018 0.000 2.110 87 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 87 E C 1.856 178.481 176.600 0.041 0.000 0.988 87 E CA 1.260 57.668 56.400 0.015 0.000 0.804 87 E CB -0.526 29.191 29.700 0.028 0.000 0.745 87 E HN 0.056 nan 8.360 nan 0.000 0.458 88 A N 0.994 123.848 122.820 0.055 0.000 1.873 88 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 88 A C 2.181 179.794 177.584 0.049 0.000 1.186 88 A CA 1.215 53.292 52.037 0.067 0.000 0.616 88 A CB -0.599 18.436 19.000 0.058 0.000 0.823 88 A HN 0.337 nan 8.150 nan 0.000 0.442 89 I N -0.403 120.187 120.570 0.034 0.000 2.163 89 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 89 I C 2.575 178.704 176.117 0.019 0.000 1.085 89 I CA 1.992 63.307 61.300 0.025 0.000 1.347 89 I CB -0.304 37.707 38.000 0.019 0.000 1.044 89 I HN 0.531 nan 8.210 nan 0.000 0.408 90 E N 1.458 121.665 120.200 0.011 0.000 2.085 90 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 90 E C 2.074 178.677 176.600 0.005 0.000 0.994 90 E CA 1.833 58.231 56.400 -0.003 0.000 0.801 90 E CB -0.177 29.508 29.700 -0.025 0.000 0.743 90 E HN 0.441 nan 8.360 nan 0.000 0.453 91 A N 0.279 123.115 122.820 0.026 0.000 1.933 91 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 91 A C 2.269 179.889 177.584 0.059 0.000 1.175 91 A CA 1.384 53.459 52.037 0.063 0.000 0.628 91 A CB -0.593 18.495 19.000 0.147 0.000 0.814 91 A HN 0.356 nan 8.150 nan 0.000 0.444 92 L N -0.402 120.849 121.223 0.047 0.000 2.095 92 L HA -0.107 4.232 4.340 -0.002 0.000 0.204 92 L C 2.927 179.813 176.870 0.027 0.000 1.080 92 L CA 1.717 56.579 54.840 0.038 0.000 0.759 92 L CB -0.553 41.526 42.059 0.033 0.000 0.914 92 L HN 0.624 nan 8.230 nan 0.000 0.439 93 T N -3.626 110.940 114.554 0.020 0.000 3.014 93 T HA -0.000 4.348 4.350 -0.002 0.000 0.263 93 T C 1.665 176.372 174.700 0.011 0.000 1.078 93 T CA 0.617 62.725 62.100 0.013 0.000 1.135 93 T CB 0.191 69.065 68.868 0.009 0.000 0.895 93 T HN 0.254 nan 8.240 nan 0.000 0.480 94 K N 0.353 120.759 120.400 0.009 0.000 2.418 94 K HA 0.410 4.729 4.320 -0.002 0.000 0.208 94 K C 1.859 178.465 176.600 0.010 0.000 1.261 94 K CA 0.194 56.484 56.287 0.004 0.000 0.874 94 K CB -0.126 32.370 32.500 -0.007 0.000 1.451 94 K HN 0.265 nan 8.250 nan 0.000 0.466 95 G N 1.304 110.109 108.800 0.009 0.000 2.679 95 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.202 95 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.202 95 G C -0.663 174.280 174.900 0.071 0.000 1.566 95 G CA -0.101 45.014 45.100 0.025 0.000 1.074 95 G HN 0.139 nan 8.290 nan 0.000 0.564 96 D N -0.417 120.067 120.400 0.140 0.000 2.225 96 D HA 0.312 4.951 4.640 -0.002 0.000 0.248 96 D C -1.538 174.872 176.300 0.183 0.000 1.096 96 D CA -1.904 52.202 54.000 0.176 0.000 0.863 96 D CB 1.917 42.875 40.800 0.263 0.000 1.156 96 D HN -0.165 nan 8.370 nan 0.000 0.450 97 P HA -0.068 nan 4.420 nan 0.000 0.220 97 P C 0.913 178.242 177.300 0.047 0.000 1.148 97 P CA 1.127 64.270 63.100 0.072 0.000 0.803 97 P CB 0.362 32.086 31.700 0.040 0.000 0.782 98 K N -1.318 119.083 120.400 0.002 0.000 2.113 98 K HA -0.154 4.164 4.320 -0.002 0.000 0.208 98 K C 1.663 178.149 176.600 -0.190 0.000 1.047 98 K CA 1.392 57.601 56.287 -0.130 0.000 0.928 98 K CB -0.623 31.724 32.500 -0.254 0.000 0.716 98 K HN 0.169 nan 8.250 nan 0.000 0.446 99 F N 0.544 120.496 119.950 0.004 0.000 2.407 99 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 99 F C 2.336 178.139 175.800 0.005 0.000 1.097 99 F CA 0.775 58.778 58.000 0.004 0.000 1.422 99 F CB -0.258 38.744 39.000 0.004 0.000 1.067 99 F HN 0.023 nan 8.300 nan 0.000 0.539 100 A N -0.360 122.551 122.820 0.152 0.000 1.929 100 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 100 A C 2.164 179.780 177.584 0.054 0.000 1.176 100 A CA 1.501 53.595 52.037 0.096 0.000 0.628 100 A CB -0.689 18.355 19.000 0.072 0.000 0.816 100 A HN 0.400 nan 8.150 nan 0.000 0.444 101 E N 0.031 120.244 120.200 0.022 0.000 2.077 101 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 101 E C 1.132 177.730 176.600 -0.003 0.000 0.989 101 E CA 1.465 57.864 56.400 -0.001 0.000 0.800 101 E CB -0.126 29.556 29.700 -0.030 0.000 0.746 101 E HN 0.513 nan 8.360 nan 0.000 0.452 102 D N -0.469 119.920 120.400 -0.017 0.000 2.178 102 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 102 D C 1.792 178.112 176.300 0.034 0.000 0.980 102 D CA 1.230 55.225 54.000 -0.008 0.000 0.842 102 D CB -0.509 40.275 40.800 -0.027 0.000 0.948 102 D HN 0.371 nan 8.370 nan 0.000 0.472 103 G N 0.360 109.197 108.800 0.062 0.000 2.403 103 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 103 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 103 G C 1.554 176.476 174.900 0.038 0.000 1.154 103 G CA 0.292 45.427 45.100 0.059 0.000 0.784 103 G HN 0.111 nan 8.290 nan 0.000 0.538 104 M N 0.499 120.120 119.600 0.035 0.000 2.200 104 M HA 0.035 4.513 4.480 -0.002 0.000 0.265 104 M C 2.705 179.023 176.300 0.029 0.000 1.066 104 M CA 0.692 56.012 55.300 0.033 0.000 1.127 104 M CB -0.873 31.746 32.600 0.033 0.000 1.379 104 M HN 0.103 nan 8.290 nan 0.000 0.420 105 V N 0.291 120.216 119.914 0.018 0.000 2.427 105 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 105 V C 2.622 178.712 176.094 -0.007 0.000 1.051 105 V CA 2.011 64.316 62.300 0.008 0.000 1.048 105 V CB -1.499 30.322 31.823 -0.003 0.000 0.666 105 V HN 0.553 nan 8.190 nan 0.000 0.456 106 G N 0.172 108.970 108.800 -0.002 0.000 2.408 106 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 106 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 106 G C 1.840 176.721 174.900 -0.032 0.000 1.150 106 G CA 1.206 46.297 45.100 -0.015 0.000 0.776 106 G HN 0.633 nan 8.290 nan 0.000 0.542 107 S N 0.743 116.435 115.700 -0.013 0.000 2.387 107 S HA -0.110 4.359 4.470 -0.002 0.000 0.226 107 S C 2.439 177.016 174.600 -0.038 0.000 1.026 107 S CA 1.545 59.729 58.200 -0.026 0.000 0.972 107 S CB -0.496 62.711 63.200 0.012 0.000 0.814 107 S HN 0.422 nan 8.310 nan 0.000 0.477 108 S N 2.375 118.073 115.700 -0.003 0.000 2.359 108 S HA -0.028 4.441 4.470 -0.002 0.000 0.224 108 S C 2.137 176.634 174.600 -0.172 0.000 1.035 108 S CA 1.589 59.785 58.200 -0.006 0.000 1.018 108 S CB -1.455 61.798 63.200 0.088 0.000 0.876 108 S HN 0.675 nan 8.310 nan 0.000 0.448 109 G N 1.023 109.742 108.800 -0.134 0.000 2.421 109 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 109 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 109 G C 1.240 176.032 174.900 -0.180 0.000 1.171 109 G CA 1.117 46.122 45.100 -0.159 0.000 0.775 109 G HN 0.566 nan 8.290 nan 0.000 0.543 110 D N 0.802 121.102 120.400 -0.167 0.000 2.183 110 D HA 0.047 4.686 4.640 -0.002 0.000 0.203 110 D C 2.762 178.890 176.300 -0.286 0.000 0.969 110 D CA 0.981 54.856 54.000 -0.208 0.000 0.842 110 D CB -0.270 40.414 40.800 -0.193 0.000 0.957 110 D HN 0.310 nan 8.370 nan 0.000 0.484 111 A N 0.787 123.453 122.820 -0.256 0.000 1.898 111 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 111 A C 2.119 179.633 177.584 -0.118 0.000 1.181 111 A CA 1.235 53.168 52.037 -0.173 0.000 0.620 111 A CB -0.521 18.471 19.000 -0.015 0.000 0.819 111 A HN 0.180 nan 8.150 nan 0.000 0.442 112 Q N -0.826 118.849 119.800 -0.208 0.000 2.119 112 Q HA -0.194 4.145 4.340 -0.002 0.000 0.201 112 Q C 2.120 177.982 176.000 -0.229 0.000 0.972 112 Q CA 1.441 57.112 55.803 -0.220 0.000 0.847 112 Q CB -0.169 28.376 28.738 -0.321 0.000 0.903 112 Q HN 0.876 nan 8.270 nan 0.000 0.433 113 E N 0.396 120.423 120.200 -0.287 0.000 2.058 113 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 113 E C 2.142 178.315 176.600 -0.712 0.000 0.997 113 E CA 1.377 57.499 56.400 -0.462 0.000 0.801 113 E CB -0.213 29.253 29.700 -0.390 0.000 0.746 113 E HN 0.400 nan 8.360 nan 0.000 0.450 114 c N 1.018 119.392 118.600 -0.376 0.000 2.413 114 c HA -0.154 4.414 4.570 -0.002 0.000 0.277 114 c C 2.740 176.864 174.090 0.057 0.000 1.228 114 c CA 1.725 58.007 56.329 -0.079 0.000 1.731 114 c CB -1.032 41.651 42.510 0.287 0.000 2.042 114 c HN 0.666 nan 8.230 nan 0.000 0.468 115 E N 0.802 121.034 120.200 0.053 0.000 2.130 115 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 115 E C 1.960 178.594 176.600 0.056 0.000 0.998 115 E CA 2.127 58.569 56.400 0.070 0.000 0.806 115 E CB -0.446 29.260 29.700 0.009 0.000 0.738 115 E HN 0.779 nan 8.360 nan 0.000 0.459 116 E N -1.156 118.993 120.200 -0.083 0.000 2.204 116 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 116 E C 1.661 178.269 176.600 0.013 0.000 0.989 116 E CA 0.830 57.190 56.400 -0.068 0.000 0.824 116 E CB -0.212 29.398 29.700 -0.149 0.000 0.756 116 E HN 0.403 nan 8.360 nan 0.000 0.477 117 Y N -0.627 119.652 120.300 -0.035 0.000 2.333 117 Y HA -0.152 4.397 4.550 -0.002 0.000 0.290 117 Y C 1.434 177.190 175.900 -0.240 0.000 1.144 117 Y CA 0.657 58.659 58.100 -0.163 0.000 1.228 117 Y CB -0.394 37.900 38.460 -0.276 0.000 0.985 117 Y HN 0.062 nan 8.280 nan 0.000 0.542 118 F N 0.251 120.247 119.950 0.077 0.000 2.731 118 F HA 0.140 4.666 4.527 -0.003 0.000 0.304 118 F C 1.095 176.903 175.800 0.013 0.000 1.133 118 F CA -0.365 57.632 58.000 -0.006 0.000 1.380 118 F CB -0.318 38.580 39.000 -0.169 0.000 1.079 118 F HN -0.284 nan 8.300 nan 0.000 0.550 119 K N 0.503 120.994 120.400 0.152 0.000 2.453 119 K HA 0.290 4.609 4.320 -0.002 0.000 0.280 119 K C 1.187 177.847 176.600 0.101 0.000 1.045 119 K CA 1.102 57.451 56.287 0.103 0.000 1.059 119 K CB -0.115 32.425 32.500 0.068 0.000 0.901 119 K HN 0.416 nan 8.250 nan 0.000 0.475 120 G N 2.093 110.950 108.800 0.095 0.000 2.195 120 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.224 120 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.224 120 G C -0.247 174.725 174.900 0.119 0.000 0.990 120 G CA 0.099 45.252 45.100 0.089 0.000 0.639 120 G HN 0.638 nan 8.290 nan 0.000 0.514 121 S N -0.767 115.035 115.700 0.170 0.000 2.740 121 S HA 0.687 5.156 4.470 -0.002 0.000 0.300 121 S C -0.227 174.506 174.600 0.221 0.000 1.147 121 S CA -0.433 57.914 58.200 0.245 0.000 0.871 121 S CB 2.134 65.580 63.200 0.410 0.000 1.173 121 S HN 0.677 nan 8.310 nan 0.000 0.510 122 K N 0.810 121.381 120.400 0.285 0.000 2.270 122 K HA 0.341 4.659 4.320 -0.002 0.000 0.276 122 K C -0.372 176.181 176.600 -0.078 0.000 1.023 122 K CA -0.102 56.276 56.287 0.152 0.000 0.955 122 K CB 0.765 33.419 32.500 0.256 0.000 0.975 122 K HN 0.457 nan 8.250 nan 0.000 0.471 123 S N 5.019 120.523 115.700 -0.326 0.000 2.423 123 S HA 0.296 4.765 4.470 -0.002 0.000 0.317 123 S C -1.844 172.207 174.600 -0.915 0.000 1.065 123 S CA -1.803 55.879 58.200 -0.864 0.000 1.111 123 S CB 0.857 63.707 63.200 -0.584 0.000 0.968 123 S HN 0.613 nan 8.310 nan 0.000 0.474 124 P HA -0.117 nan 4.420 nan 0.000 0.216 124 P C 0.249 177.261 177.300 -0.479 0.000 1.154 124 P CA 1.376 63.959 63.100 -0.861 0.000 0.865 124 P CB -0.028 31.023 31.700 -1.081 0.000 0.789 125 F N -4.170 115.502 119.950 -0.463 0.000 2.749 125 F HA 0.593 5.119 4.527 -0.002 0.000 0.380 125 F C 1.382 177.061 175.800 -0.202 0.000 1.365 125 F CA -0.787 57.055 58.000 -0.264 0.000 1.186 125 F CB -0.881 37.986 39.000 -0.221 0.000 1.080 125 F HN -0.295 nan 8.300 nan 0.000 0.513 126 S N 1.494 116.984 115.700 -0.350 0.000 2.374 126 S HA -0.261 4.208 4.470 -0.002 0.000 0.227 126 S C 2.361 176.936 174.600 -0.042 0.000 1.037 126 S CA 2.041 60.112 58.200 -0.215 0.000 1.024 126 S CB -0.375 62.706 63.200 -0.198 0.000 0.861 126 S HN 0.687 nan 8.310 nan 0.000 0.456 127 A N 0.979 123.790 122.820 -0.016 0.000 1.972 127 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 127 A C 2.260 179.880 177.584 0.059 0.000 1.169 127 A CA 1.380 53.429 52.037 0.020 0.000 0.635 127 A CB -0.664 18.342 19.000 0.010 0.000 0.810 127 A HN 0.591 nan 8.150 nan 0.000 0.446 128 L N -0.543 120.741 121.223 0.102 0.000 2.072 128 L HA -0.154 4.184 4.340 -0.002 0.000 0.205 128 L C 2.262 179.245 176.870 0.188 0.000 1.079 128 L CA 1.033 55.945 54.840 0.120 0.000 0.752 128 L CB -0.518 41.600 42.059 0.099 0.000 0.906 128 L HN 0.388 nan 8.230 nan 0.000 0.436 129 N N 0.354 119.209 118.700 0.258 0.000 2.120 129 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 129 N C 1.859 177.489 175.510 0.200 0.000 1.024 129 N CA 1.355 54.580 53.050 0.291 0.000 0.852 129 N CB -0.177 38.452 38.487 0.237 0.000 1.003 129 N HN 0.320 nan 8.380 nan 0.000 0.424 130 I N 1.069 121.722 120.570 0.139 0.000 2.226 130 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 130 I C 2.306 178.487 176.117 0.107 0.000 1.100 130 I CA 0.946 62.322 61.300 0.125 0.000 1.374 130 I CB -0.274 37.766 38.000 0.066 0.000 1.057 130 I HN 0.055 nan 8.210 nan 0.000 0.413 131 A N 0.371 123.242 122.820 0.086 0.000 1.902 131 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 131 A C 2.420 180.058 177.584 0.089 0.000 1.181 131 A CA 1.738 53.813 52.037 0.062 0.000 0.623 131 A CB -0.946 18.082 19.000 0.047 0.000 0.818 131 A HN 0.247 nan 8.150 nan 0.000 0.443 132 V N -0.332 119.669 119.914 0.144 0.000 2.343 132 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 132 V C 2.433 178.628 176.094 0.170 0.000 1.051 132 V CA 2.283 64.680 62.300 0.162 0.000 1.036 132 V CB -1.074 30.898 31.823 0.248 0.000 0.654 132 V HN 0.852 nan 8.190 nan 0.000 0.451 133 H N 0.276 119.380 119.070 0.056 0.000 2.267 133 H HA -0.195 4.360 4.556 -0.002 0.000 0.297 133 H C 2.426 177.766 175.328 0.021 0.000 1.080 133 H CA 1.981 58.045 56.048 0.027 0.000 1.278 133 H CB 0.175 29.949 29.762 0.020 0.000 1.365 133 H HN 0.509 nan 8.280 nan 0.000 0.489 134 E N 0.421 120.555 120.200 -0.110 0.000 2.110 134 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 134 E C 2.527 179.088 176.600 -0.065 0.000 0.988 134 E CA 1.017 57.305 56.400 -0.187 0.000 0.804 134 E CB 0.058 29.676 29.700 -0.136 0.000 0.745 134 E HN 0.530 nan 8.360 nan 0.000 0.458 135 L N 0.569 121.788 121.223 -0.005 0.000 2.141 135 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 135 L C 2.465 179.349 176.870 0.023 0.000 1.094 135 L CA 0.692 55.537 54.840 0.009 0.000 0.763 135 L CB -0.153 41.920 42.059 0.024 0.000 0.908 135 L HN 0.037 nan 8.230 nan 0.000 0.437 136 S N -0.486 115.245 115.700 0.051 0.000 2.387 136 S HA -0.152 4.316 4.470 -0.002 0.000 0.226 136 S C 1.461 176.092 174.600 0.052 0.000 1.026 136 S CA 1.112 59.349 58.200 0.063 0.000 0.972 136 S CB -0.191 63.065 63.200 0.094 0.000 0.814 136 S HN 0.409 nan 8.310 nan 0.000 0.477 137 D N 1.109 121.534 120.400 0.041 0.000 2.144 137 D HA -0.028 4.611 4.640 -0.002 0.000 0.200 137 D C 1.970 178.272 176.300 0.003 0.000 0.978 137 D CA 0.575 54.585 54.000 0.017 0.000 0.833 137 D CB -0.384 40.392 40.800 -0.040 0.000 0.961 137 D HN 0.157 nan 8.370 nan 0.000 0.470 138 V N 0.636 120.546 119.914 -0.008 0.000 2.358 138 V HA -0.132 3.986 4.120 -0.002 0.000 0.246 138 V C 2.502 178.601 176.094 0.008 0.000 1.047 138 V CA 1.986 64.285 62.300 -0.003 0.000 1.035 138 V CB -0.947 30.870 31.823 -0.010 0.000 0.658 138 V HN 0.252 nan 8.190 nan 0.000 0.452 139 G N -0.405 108.403 108.800 0.012 0.000 2.446 139 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.217 139 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.217 139 G C 1.717 176.629 174.900 0.019 0.000 1.168 139 G CA 1.060 46.170 45.100 0.017 0.000 0.771 139 G HN 0.419 nan 8.290 nan 0.000 0.551 140 R N 0.582 121.095 120.500 0.021 0.000 2.091 140 R HA -0.033 4.306 4.340 -0.002 0.000 0.238 140 R C 2.865 179.173 176.300 0.013 0.000 1.136 140 R CA 1.531 57.642 56.100 0.018 0.000 0.959 140 R CB -0.409 29.904 30.300 0.021 0.000 0.856 140 R HN 0.304 nan 8.270 nan 0.000 0.437 141 A N 0.963 123.790 122.820 0.013 0.000 1.933 141 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 141 A C 2.146 179.738 177.584 0.013 0.000 1.175 141 A CA 1.342 53.387 52.037 0.012 0.000 0.628 141 A CB -0.430 18.579 19.000 0.014 0.000 0.814 141 A HN 0.361 nan 8.150 nan 0.000 0.444 142 I N -0.552 120.026 120.570 0.014 0.000 2.252 142 I HA -0.192 3.976 4.170 -0.002 0.000 0.245 142 I C 2.300 178.426 176.117 0.014 0.000 1.102 142 I CA 0.996 62.305 61.300 0.015 0.000 1.385 142 I CB -0.288 37.720 38.000 0.014 0.000 1.064 142 I HN 0.141 nan 8.210 nan 0.000 0.414 143 V N 0.905 120.827 119.914 0.014 0.000 2.392 143 V HA -0.270 3.848 4.120 -0.002 0.000 0.249 143 V C 2.460 178.560 176.094 0.009 0.000 1.059 143 V CA 1.715 64.024 62.300 0.014 0.000 1.051 143 V CB -0.824 31.009 31.823 0.016 0.000 0.658 143 V HN 0.384 nan 8.190 nan 0.000 0.455 144 R N 0.351 120.855 120.500 0.006 0.000 2.200 144 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 144 R C 1.959 178.261 176.300 0.004 0.000 1.127 144 R CA 1.134 57.235 56.100 0.002 0.000 0.989 144 R CB -0.429 29.871 30.300 0.001 0.000 0.869 144 R HN 0.595 nan 8.270 nan 0.000 0.459 145 N N 0.722 119.427 118.700 0.008 0.000 2.453 145 N HA -0.085 4.653 4.740 -0.002 0.000 0.183 145 N C 1.415 176.930 175.510 0.008 0.000 1.041 145 N CA 0.889 53.944 53.050 0.008 0.000 0.900 145 N CB 0.150 38.643 38.487 0.011 0.000 0.961 145 N HN 0.297 nan 8.380 nan 0.000 0.443 146 L N 0.035 121.263 121.223 0.009 0.000 2.592 146 L HA 0.152 4.491 4.340 -0.002 0.000 0.227 146 L C 0.341 177.216 176.870 0.007 0.000 1.127 146 L CA -0.122 54.724 54.840 0.010 0.000 0.884 146 L CB -0.032 42.036 42.059 0.015 0.000 1.065 146 L HN -0.030 nan 8.230 nan 0.000 0.457 147 L N 0.000 121.224 121.223 0.002 0.000 2.949 147 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 147 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 147 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502